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 1ywg_1_P DATA FIRST_RESID 1 DATA SEQUENCE MAVTKLGING FGRIGRLVFR AAFGRKDIEV VAINDPFMDL NHLCYLLKYD DATA SEQUENCE SVHGQFPCEV THADGFLLIG EKKVSVFAEK DPSQIPWGKC QVDVVCESTG DATA SEQUENCE VFLTKELASS HLKGGAKKVI MSAPPKDDTP IYVMGINHHQ YDTKQLIVSN DATA SEQUENCE ASCTTNCLAP LAKVINDRFG IVEGLMTTVH ASTANQLVVD GPSKGGKDWR DATA SEQUENCE AGRCALSNII PASTGAAKAV GKVLPELNGK LTGVAFRVPI GTVSVVDLVC DATA SEQUENCE RLQKPAKYEE VALEIKKAAE GPLKGILGYT EDEVVSQDFV HDNRSSIFDM DATA SEQUENCE KAGLALNDNF FKLVSWYDNE WGYSNRVLDL AVHITNN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 A N 1.031 123.843 122.820 -0.014 0.000 2.532 2 A HA 0.609 4.930 4.320 0.001 0.000 0.296 2 A C -0.570 177.003 177.584 -0.019 0.000 1.058 2 A CA -0.580 51.449 52.037 -0.014 0.000 0.729 2 A CB 1.090 20.083 19.000 -0.011 0.000 1.285 2 A HN 0.007 nan 8.150 nan 0.000 0.396 3 V N 2.651 122.553 119.914 -0.020 0.000 2.703 3 V HA -0.031 4.090 4.120 0.001 0.000 0.300 3 V C 1.003 177.083 176.094 -0.024 0.000 1.063 3 V CA 1.159 63.444 62.300 -0.024 0.000 1.240 3 V CB -0.215 31.595 31.823 -0.021 0.000 0.845 3 V HN 0.862 nan 8.190 nan 0.000 0.476 4 T N 7.259 121.793 114.554 -0.033 0.000 2.832 4 T HA 0.194 4.545 4.350 0.001 0.000 0.296 4 T C 0.271 174.952 174.700 -0.031 0.000 0.968 4 T CA -0.465 61.613 62.100 -0.037 0.000 1.107 4 T CB 0.355 69.191 68.868 -0.053 0.000 0.916 4 T HN 0.568 nan 8.240 nan 0.000 0.517 5 K N 3.315 123.703 120.400 -0.020 0.000 2.267 5 K HA 0.334 4.654 4.320 0.001 0.000 0.282 5 K C -0.620 175.969 176.600 -0.019 0.000 1.078 5 K CA -0.740 55.546 56.287 -0.002 0.000 0.903 5 K CB 1.071 33.586 32.500 0.026 0.000 1.111 5 K HN 0.290 nan 8.250 nan 0.000 0.475 6 L N 1.819 123.030 121.223 -0.019 0.000 2.322 6 L HA 0.515 4.856 4.340 0.001 0.000 0.279 6 L C -0.091 176.772 176.870 -0.011 0.000 1.036 6 L CA 0.051 54.864 54.840 -0.045 0.000 0.807 6 L CB 1.667 43.700 42.059 -0.043 0.000 1.226 6 L HN 0.652 nan 8.230 nan 0.000 0.433 7 G N 5.241 113.959 108.800 -0.136 0.000 2.452 7 G HA2 0.649 4.610 3.960 0.001 0.000 0.324 7 G HA3 0.649 4.610 3.960 0.001 0.000 0.324 7 G C -1.227 173.557 174.900 -0.193 0.000 1.214 7 G CA -0.480 44.524 45.100 -0.160 0.000 0.947 7 G HN 0.577 nan 8.290 nan 0.000 0.478 8 I N 1.695 122.340 120.570 0.126 0.000 2.389 8 I HA 0.233 4.403 4.170 0.001 0.000 0.288 8 I C -0.756 175.562 176.117 0.336 0.000 0.999 8 I CA -0.899 60.521 61.300 0.199 0.000 1.129 8 I CB 2.186 40.398 38.000 0.354 0.000 1.288 8 I HN 0.308 nan 8.210 nan 0.000 0.444 9 N N 4.791 123.657 118.700 0.278 0.000 2.469 9 N HA 0.603 5.344 4.740 0.001 0.000 0.253 9 N C -0.297 175.439 175.510 0.377 0.000 0.970 9 N CA 0.057 53.354 53.050 0.412 0.000 0.940 9 N CB 1.411 40.187 38.487 0.481 0.000 1.128 9 N HN 0.843 nan 8.380 nan 0.000 0.503 10 G N 2.992 112.015 108.800 0.372 0.000 2.860 10 G HA2 -0.192 3.769 3.960 0.001 0.000 0.547 10 G HA3 -0.192 3.769 3.960 0.001 0.000 0.547 10 G C -0.757 174.370 174.900 0.377 0.000 1.103 10 G CA -0.786 44.517 45.100 0.338 0.000 1.126 10 G HN 0.476 nan 8.290 nan 0.000 0.490 11 F N 3.477 123.518 119.950 0.152 0.000 2.752 11 F HA 0.521 5.048 4.527 0.001 0.000 0.332 11 F C 1.186 177.042 175.800 0.094 0.000 1.188 11 F CA -0.162 57.904 58.000 0.111 0.000 1.296 11 F CB -0.062 38.974 39.000 0.060 0.000 1.526 11 F HN 0.597 nan 8.300 nan 0.000 0.576 12 G N 1.029 109.884 108.800 0.093 0.000 2.695 12 G HA2 0.169 4.130 3.960 0.001 0.000 0.213 12 G HA3 0.169 4.130 3.960 0.001 0.000 0.213 12 G C 1.055 175.936 174.900 -0.031 0.000 1.406 12 G CA -0.427 44.687 45.100 0.024 0.000 1.049 12 G HN 0.112 nan 8.290 nan 0.000 0.573 13 R N -0.712 119.802 120.500 0.023 0.000 2.113 13 R HA -0.107 4.233 4.340 0.001 0.000 0.244 13 R C 2.347 178.695 176.300 0.080 0.000 1.142 13 R CA 1.052 57.186 56.100 0.058 0.000 0.953 13 R CB -0.922 29.432 30.300 0.091 0.000 0.860 13 R HN 0.405 nan 8.270 nan 0.000 0.438 14 I N -0.306 120.322 120.570 0.097 0.000 2.286 14 I HA -0.068 4.103 4.170 0.001 0.000 0.245 14 I C 2.418 178.611 176.117 0.127 0.000 1.104 14 I CA 1.296 62.678 61.300 0.136 0.000 1.397 14 I CB -1.768 36.333 38.000 0.168 0.000 1.072 14 I HN 0.203 nan 8.210 nan 0.000 0.417 15 G N 0.912 109.781 108.800 0.116 0.000 2.459 15 G HA2 -0.257 3.703 3.960 0.001 0.000 0.217 15 G HA3 -0.257 3.703 3.960 0.001 0.000 0.217 15 G C 1.921 176.858 174.900 0.061 0.000 1.183 15 G CA 0.480 45.691 45.100 0.186 0.000 0.776 15 G HN 0.280 nan 8.290 nan 0.000 0.552 16 R N -0.350 119.934 120.500 -0.359 0.000 2.096 16 R HA 0.107 4.448 4.340 0.001 0.000 0.235 16 R C 2.644 178.983 176.300 0.065 0.000 1.127 16 R CA 0.789 56.584 56.100 -0.507 0.000 0.968 16 R CB -0.329 29.594 30.300 -0.629 0.000 0.861 16 R HN 0.337 nan 8.270 nan 0.000 0.440 17 L N -0.181 121.113 121.223 0.119 0.000 2.156 17 L HA -0.102 4.239 4.340 0.001 0.000 0.208 17 L C 2.251 179.217 176.870 0.161 0.000 1.095 17 L CA 0.656 55.638 54.840 0.236 0.000 0.770 17 L CB -0.264 41.928 42.059 0.221 0.000 0.914 17 L HN 0.046 nan 8.230 nan 0.000 0.439 18 V N -0.291 119.700 119.914 0.129 0.000 2.358 18 V HA -0.310 3.810 4.120 0.001 0.000 0.246 18 V C 2.235 178.432 176.094 0.172 0.000 1.047 18 V CA 1.864 64.204 62.300 0.067 0.000 1.035 18 V CB -0.484 31.397 31.823 0.098 0.000 0.658 18 V HN 0.325 nan 8.190 nan 0.000 0.452 19 F N 0.742 120.806 119.950 0.191 0.000 2.134 19 F HA -0.188 4.340 4.527 0.001 0.000 0.299 19 F C 2.660 178.675 175.800 0.358 0.000 1.097 19 F CA 2.015 60.199 58.000 0.307 0.000 1.264 19 F CB -0.163 39.112 39.000 0.459 0.000 1.001 19 F HN -0.092 nan 8.300 nan 0.000 0.479 20 R N 0.091 120.977 120.500 0.643 0.000 2.092 20 R HA -0.110 4.230 4.340 0.001 0.000 0.231 20 R C 2.236 178.762 176.300 0.375 0.000 1.119 20 R CA 1.125 57.529 56.100 0.507 0.000 0.970 20 R CB -0.555 30.008 30.300 0.438 0.000 0.864 20 R HN 0.371 nan 8.270 nan 0.000 0.440 21 A N 0.044 122.985 122.820 0.203 0.000 2.119 21 A HA 0.020 4.341 4.320 0.001 0.000 0.217 21 A C 2.026 179.605 177.584 -0.009 0.000 1.153 21 A CA 1.300 53.295 52.037 -0.069 0.000 0.692 21 A CB -0.210 18.413 19.000 -0.628 0.000 0.799 21 A HN 0.457 nan 8.150 nan 0.000 0.458 22 A N -1.451 121.387 122.820 0.030 0.000 2.021 22 A HA 0.187 4.508 4.320 0.001 0.000 0.216 22 A C 1.750 179.356 177.584 0.038 0.000 1.163 22 A CA 0.815 52.840 52.037 -0.021 0.000 0.676 22 A CB -0.603 18.340 19.000 -0.095 0.000 0.818 22 A HN 0.517 nan 8.150 nan 0.000 0.453 23 F N 1.585 121.525 119.950 -0.017 0.000 2.085 23 F HA -0.228 4.299 4.527 0.000 0.000 0.299 23 F C 2.238 178.049 175.800 0.019 0.000 1.096 23 F CA 1.742 59.760 58.000 0.031 0.000 1.227 23 F CB -0.740 38.303 39.000 0.073 0.000 0.983 23 F HN 0.211 nan 8.300 nan 0.000 0.482 24 G N 0.411 109.223 108.800 0.021 0.000 2.414 24 G HA2 -0.139 3.822 3.960 0.001 0.000 0.215 24 G HA3 -0.139 3.822 3.960 0.001 0.000 0.215 24 G C 0.629 175.460 174.900 -0.115 0.000 1.188 24 G CA -0.030 45.017 45.100 -0.089 0.000 0.783 24 G HN 0.113 nan 8.290 nan 0.000 0.537 25 R N 0.431 120.892 120.500 -0.066 0.000 2.503 25 R HA -0.021 4.320 4.340 0.001 0.000 0.271 25 R C 0.528 176.775 176.300 -0.090 0.000 0.960 25 R CA 0.662 56.719 56.100 -0.072 0.000 1.104 25 R CB 0.186 30.444 30.300 -0.070 0.000 0.879 25 R HN 0.389 nan 8.270 nan 0.000 0.420 26 K N 1.187 121.544 120.400 -0.072 0.000 2.402 26 K HA 0.014 4.334 4.320 0.001 0.000 0.204 26 K C 0.279 176.848 176.600 -0.052 0.000 1.056 26 K CA 0.188 56.435 56.287 -0.067 0.000 1.069 26 K CB 0.670 33.135 32.500 -0.058 0.000 0.888 26 K HN 0.559 nan 8.250 nan 0.000 0.546 27 D N 0.327 120.696 120.400 -0.052 0.000 2.407 27 D HA 0.090 4.730 4.640 0.001 0.000 0.208 27 D C 0.466 176.736 176.300 -0.050 0.000 1.083 27 D CA -0.067 53.906 54.000 -0.045 0.000 0.844 27 D CB 0.682 41.458 40.800 -0.041 0.000 0.967 27 D HN 0.110 nan 8.370 nan 0.000 0.506 28 I N -0.406 120.128 120.570 -0.059 0.000 2.827 28 I HA 0.459 4.629 4.170 0.001 0.000 0.298 28 I C -2.094 173.983 176.117 -0.066 0.000 1.235 28 I CA -0.688 60.575 61.300 -0.061 0.000 1.021 28 I CB 2.777 40.734 38.000 -0.073 0.000 1.259 28 I HN -0.258 nan 8.210 nan 0.000 0.427 29 E N 4.480 124.645 120.200 -0.058 0.000 2.335 29 E HA 0.439 4.789 4.350 0.001 0.000 0.280 29 E C -1.838 174.731 176.600 -0.051 0.000 0.918 29 E CA -0.458 55.903 56.400 -0.065 0.000 0.765 29 E CB 2.288 31.962 29.700 -0.043 0.000 1.218 29 E HN 0.304 nan 8.360 nan 0.000 0.425 30 V N 4.768 124.624 119.914 -0.096 0.000 2.488 30 V HA 0.202 4.322 4.120 0.001 0.000 0.277 30 V C 1.130 177.264 176.094 0.065 0.000 1.046 30 V CA 0.276 62.563 62.300 -0.021 0.000 0.986 30 V CB 0.960 32.736 31.823 -0.078 0.000 0.989 30 V HN 0.689 nan 8.190 nan 0.000 0.475 31 V N 1.492 121.481 119.914 0.126 0.000 3.604 31 V HA 0.775 4.895 4.120 0.001 0.000 0.277 31 V C 0.506 176.721 176.094 0.202 0.000 1.399 31 V CA 0.608 63.002 62.300 0.157 0.000 1.034 31 V CB 0.293 32.200 31.823 0.140 0.000 0.824 31 V HN 0.901 nan 8.190 nan 0.000 0.439 32 A N 0.309 123.288 122.820 0.266 0.000 2.549 32 A HA 0.896 5.217 4.320 0.001 0.000 0.297 32 A C -1.229 176.565 177.584 0.350 0.000 1.061 32 A CA -0.557 51.673 52.037 0.322 0.000 0.690 32 A CB 1.836 21.199 19.000 0.604 0.000 1.287 32 A HN 0.335 nan 8.150 nan 0.000 0.402 33 I N 1.229 121.883 120.570 0.139 0.000 2.619 33 I HA 0.417 4.587 4.170 0.001 0.000 0.292 33 I C -0.770 175.377 176.117 0.050 0.000 1.100 33 I CA -0.626 60.709 61.300 0.058 0.000 1.043 33 I CB 2.714 40.486 38.000 -0.379 0.000 1.239 33 I HN 0.736 nan 8.210 nan 0.000 0.420 34 N N 3.567 122.382 118.700 0.193 0.000 2.295 34 N HA 0.487 5.228 4.740 0.001 0.000 0.293 34 N C -1.938 173.670 175.510 0.164 0.000 1.040 34 N CA -0.365 52.785 53.050 0.167 0.000 0.840 34 N CB 1.959 40.575 38.487 0.215 0.000 1.468 34 N HN 0.553 nan 8.380 nan 0.000 0.478 35 D N 3.262 123.712 120.400 0.084 0.000 2.369 35 D HA 0.161 4.802 4.640 0.001 0.000 0.212 35 D C -2.452 173.835 176.300 -0.022 0.000 1.326 35 D CA -0.851 53.212 54.000 0.104 0.000 0.933 35 D CB 2.151 43.054 40.800 0.171 0.000 1.516 35 D HN 0.397 nan 8.370 nan 0.000 0.557 36 P HA 0.104 nan 4.420 nan 0.000 0.249 36 P C 0.540 177.508 177.300 -0.553 0.000 1.241 36 P CA 0.069 62.937 63.100 -0.387 0.000 0.781 36 P CB -0.178 31.211 31.700 -0.518 0.000 1.088 37 F N 0.824 120.800 119.950 0.044 0.000 2.684 37 F HA 0.387 4.915 4.527 0.001 0.000 0.298 37 F C 1.085 176.881 175.800 -0.006 0.000 1.120 37 F CA -0.266 57.751 58.000 0.028 0.000 1.332 37 F CB -0.009 39.009 39.000 0.029 0.000 0.986 37 F HN -0.119 nan 8.300 nan 0.000 0.524 38 M N -1.973 117.672 119.600 0.076 0.000 2.294 38 M HA 0.568 5.049 4.480 0.001 0.000 0.280 38 M C -0.846 175.477 176.300 0.038 0.000 1.085 38 M CA -0.719 54.600 55.300 0.031 0.000 0.969 38 M CB 0.555 33.107 32.600 -0.080 0.000 1.770 38 M HN -0.098 nan 8.290 nan 0.000 0.485 39 D N 2.296 122.749 120.400 0.089 0.000 2.363 39 D HA 0.331 4.971 4.640 0.001 0.000 0.240 39 D C 0.703 176.989 176.300 -0.023 0.000 1.236 39 D CA -0.289 53.722 54.000 0.017 0.000 0.927 39 D CB 0.811 41.626 40.800 0.026 0.000 1.150 39 D HN 0.825 nan 8.370 nan 0.000 0.458 40 L N 1.318 122.463 121.223 -0.130 0.000 2.083 40 L HA -0.062 4.279 4.340 0.001 0.000 0.209 40 L C 2.823 179.553 176.870 -0.235 0.000 1.083 40 L CA 3.144 57.846 54.840 -0.231 0.000 0.752 40 L CB -1.160 40.678 42.059 -0.369 0.000 0.899 40 L HN 0.773 nan 8.230 nan 0.000 0.433 41 N N -1.491 117.074 118.700 -0.225 0.000 2.084 41 N HA -0.304 4.437 4.740 0.001 0.000 0.190 41 N C 2.095 177.679 175.510 0.124 0.000 1.030 41 N CA 1.820 54.828 53.050 -0.069 0.000 0.849 41 N CB -1.187 37.289 38.487 -0.018 0.000 1.012 41 N HN 0.787 nan 8.380 nan 0.000 0.423 42 H N -0.687 118.401 119.070 0.030 0.000 2.387 42 H HA 0.084 4.640 4.556 0.001 0.000 0.299 42 H C 2.339 177.780 175.328 0.189 0.000 1.090 42 H CA 1.062 57.182 56.048 0.120 0.000 1.332 42 H CB 0.039 29.854 29.762 0.089 0.000 1.386 42 H HN 0.449 nan 8.280 nan 0.000 0.516 43 L N -0.191 121.161 121.223 0.215 0.000 2.056 43 L HA -0.199 4.142 4.340 0.001 0.000 0.207 43 L C 2.275 179.245 176.870 0.167 0.000 1.078 43 L CA 1.293 56.229 54.840 0.161 0.000 0.749 43 L CB -0.344 41.730 42.059 0.026 0.000 0.901 43 L HN 0.446 nan 8.230 nan 0.000 0.433 44 C N -0.933 118.444 119.300 0.128 0.000 2.432 44 C HA -0.205 4.255 4.460 0.001 0.000 0.277 44 C C 2.558 177.641 174.990 0.155 0.000 1.249 44 C CA 0.825 59.903 59.018 0.100 0.000 1.725 44 C CB -1.144 26.681 27.740 0.142 0.000 2.028 44 C HN 0.716 nan 8.230 nan 0.000 0.477 45 Y N 1.768 122.160 120.300 0.154 0.000 2.053 45 Y HA -0.231 4.320 4.550 0.001 0.000 0.277 45 Y C 2.202 178.250 175.900 0.248 0.000 1.159 45 Y CA 1.691 59.933 58.100 0.236 0.000 1.125 45 Y CB -0.756 37.848 38.460 0.239 0.000 0.969 45 Y HN 0.242 nan 8.280 nan 0.000 0.492 46 L N -0.579 120.693 121.223 0.082 0.000 2.131 46 L HA -0.199 4.141 4.340 0.001 0.000 0.210 46 L C 2.402 179.221 176.870 -0.086 0.000 1.092 46 L CA 1.176 55.976 54.840 -0.068 0.000 0.759 46 L CB -0.606 41.497 42.059 0.072 0.000 0.903 46 L HN 0.369 nan 8.230 nan 0.000 0.435 47 L N -0.131 121.069 121.223 -0.038 0.000 2.179 47 L HA -0.142 4.198 4.340 0.001 0.000 0.208 47 L C 2.445 179.278 176.870 -0.062 0.000 1.096 47 L CA 1.630 56.422 54.840 -0.081 0.000 0.779 47 L CB -0.503 41.490 42.059 -0.109 0.000 0.922 47 L HN 0.095 nan 8.230 nan 0.000 0.443 48 K N -1.303 119.014 120.400 -0.138 0.000 2.025 48 K HA -0.126 4.194 4.320 0.001 0.000 0.207 48 K C -0.293 176.092 176.600 -0.359 0.000 1.049 48 K CA 0.972 57.105 56.287 -0.258 0.000 0.933 48 K CB -0.111 32.152 32.500 -0.394 0.000 0.714 48 K HN 0.267 nan 8.250 nan 0.000 0.438 49 Y N 0.599 120.811 120.300 -0.147 0.000 2.360 49 Y HA 0.292 4.842 4.550 0.000 0.000 0.337 49 Y C -0.477 175.342 175.900 -0.135 0.000 1.039 49 Y CA -0.983 57.027 58.100 -0.151 0.000 1.109 49 Y CB 1.549 39.866 38.460 -0.239 0.000 1.201 49 Y HN -0.009 nan 8.280 nan 0.000 0.458 50 D N 0.720 121.166 120.400 0.076 0.000 2.863 50 D HA 0.186 4.827 4.640 0.001 0.000 0.245 50 D C -0.223 176.086 176.300 0.014 0.000 1.211 50 D CA -0.215 53.810 54.000 0.043 0.000 0.888 50 D CB 2.118 42.965 40.800 0.078 0.000 1.483 50 D HN 0.553 nan 8.370 nan 0.000 0.533 51 S N 1.499 117.196 115.700 -0.005 0.000 2.515 51 S HA -0.019 4.452 4.470 0.001 0.000 0.231 51 S C 1.574 176.121 174.600 -0.088 0.000 0.987 51 S CA 0.245 58.426 58.200 -0.031 0.000 0.936 51 S CB 0.555 63.744 63.200 -0.019 0.000 0.766 51 S HN 0.429 nan 8.310 nan 0.000 0.528 52 V N -0.002 119.822 119.914 -0.150 0.000 2.911 52 V HA 0.103 4.224 4.120 0.001 0.000 0.237 52 V C 1.140 176.950 176.094 -0.474 0.000 1.156 52 V CA 0.473 62.568 62.300 -0.342 0.000 1.180 52 V CB -0.244 31.270 31.823 -0.515 0.000 0.932 52 V HN 0.446 nan 8.190 nan 0.000 0.483 53 H N 0.754 119.780 119.070 -0.073 0.000 2.517 53 H HA 0.478 5.035 4.556 0.001 0.000 0.282 53 H C 1.188 176.371 175.328 -0.242 0.000 1.023 53 H CA 0.896 56.836 56.048 -0.180 0.000 1.169 53 H CB 0.189 29.873 29.762 -0.131 0.000 1.454 53 H HN 0.492 nan 8.280 nan 0.000 0.556 54 G N 1.170 109.914 108.800 -0.092 0.000 2.725 54 G HA2 -0.254 3.707 3.960 0.001 0.000 0.220 54 G HA3 -0.254 3.707 3.960 0.001 0.000 0.220 54 G C -0.394 174.473 174.900 -0.054 0.000 1.357 54 G CA -0.570 44.477 45.100 -0.089 0.000 0.866 54 G HN 0.416 nan 8.290 nan 0.000 0.548 55 Q N -1.305 118.458 119.800 -0.061 0.000 2.368 55 Q HA 0.521 4.861 4.340 0.001 0.000 0.237 55 Q C 0.135 176.085 176.000 -0.082 0.000 0.987 55 Q CA -0.644 55.114 55.803 -0.076 0.000 0.896 55 Q CB 0.568 29.250 28.738 -0.094 0.000 1.241 55 Q HN 0.563 nan 8.270 nan 0.000 0.485 56 F N 3.228 123.063 119.950 -0.191 0.000 2.578 56 F HA 0.120 4.648 4.527 0.002 0.000 0.376 56 F C -1.571 174.103 175.800 -0.209 0.000 1.085 56 F CA -1.548 56.343 58.000 -0.181 0.000 1.260 56 F CB 0.911 39.804 39.000 -0.178 0.000 1.095 56 F HN 0.532 nan 8.300 nan 0.000 0.573 57 P HA -0.017 nan 4.420 nan 0.000 0.261 57 P C -0.510 176.656 177.300 -0.224 0.000 1.297 57 P CA 0.579 63.453 63.100 -0.377 0.000 0.757 57 P CB -0.174 31.247 31.700 -0.465 0.000 1.149 58 C N -1.771 117.534 119.300 0.008 0.000 3.306 58 C HA 0.314 4.774 4.460 0.001 0.000 0.335 58 C C -0.995 174.084 174.990 0.148 0.000 1.382 58 C CA -0.747 58.342 59.018 0.117 0.000 1.254 58 C CB 1.061 28.854 27.740 0.088 0.000 1.555 58 C HN -0.030 nan 8.230 nan 0.000 0.463 59 E N 1.323 121.577 120.200 0.091 0.000 2.289 59 E HA 0.464 4.815 4.350 0.001 0.000 0.278 59 E C -0.910 175.679 176.600 -0.019 0.000 1.032 59 E CA -0.114 56.304 56.400 0.030 0.000 0.854 59 E CB 1.278 31.000 29.700 0.035 0.000 1.046 59 E HN 0.476 nan 8.360 nan 0.000 0.409 60 V N 3.597 123.466 119.914 -0.075 0.000 2.417 60 V HA 0.437 4.558 4.120 0.001 0.000 0.291 60 V C 0.018 176.090 176.094 -0.037 0.000 1.024 60 V CA -0.419 61.809 62.300 -0.121 0.000 0.861 60 V CB 1.655 33.341 31.823 -0.230 0.000 0.985 60 V HN 0.739 nan 8.190 nan 0.000 0.436 61 T N 2.851 117.401 114.554 -0.007 0.000 2.762 61 T HA 0.646 4.996 4.350 0.001 0.000 0.301 61 T C -1.253 173.492 174.700 0.075 0.000 1.299 61 T CA -0.786 61.321 62.100 0.012 0.000 1.005 61 T CB 2.012 70.861 68.868 -0.032 0.000 1.377 61 T HN 1.032 nan 8.240 nan 0.000 0.504 62 H N -1.448 117.633 119.070 0.018 0.000 2.851 62 H HA 0.877 5.434 4.556 0.002 0.000 0.372 62 H C -1.274 174.081 175.328 0.045 0.000 1.158 62 H CA -1.170 54.897 56.048 0.030 0.000 1.159 62 H CB 1.536 31.306 29.762 0.012 0.000 1.757 62 H HN 0.954 nan 8.280 nan 0.000 0.546 63 A N 1.558 124.472 122.820 0.156 0.000 2.491 63 A HA 0.577 4.897 4.320 0.001 0.000 0.293 63 A C 0.321 178.031 177.584 0.209 0.000 1.047 63 A CA -0.094 52.003 52.037 0.100 0.000 0.735 63 A CB -0.020 18.990 19.000 0.016 0.000 1.281 63 A HN 1.782 nan 8.150 nan 0.000 0.398 64 D N 0.315 120.827 120.400 0.187 0.000 3.012 64 D HA 0.282 4.922 4.640 0.001 0.000 0.222 64 D C 2.050 178.515 176.300 0.275 0.000 1.167 64 D CA 2.411 56.541 54.000 0.217 0.000 0.854 64 D CB -1.787 39.138 40.800 0.208 0.000 1.107 64 D HN 2.870 nan 8.370 nan 0.000 0.421 65 G N -2.774 106.137 108.800 0.184 0.000 2.157 65 G HA2 0.136 4.096 3.960 0.001 0.000 0.239 65 G HA3 0.136 4.096 3.960 0.001 0.000 0.239 65 G C 0.148 174.918 174.900 -0.216 0.000 0.982 65 G CA 0.362 45.440 45.100 -0.037 0.000 0.650 65 G HN 1.369 nan 8.290 nan 0.000 0.527 66 F N -0.751 119.184 119.950 -0.025 0.000 2.523 66 F HA 0.779 5.306 4.527 0.001 0.000 0.329 66 F C 0.361 176.152 175.800 -0.015 0.000 1.061 66 F CA -1.436 56.534 58.000 -0.051 0.000 0.967 66 F CB 1.564 40.548 39.000 -0.026 0.000 1.218 66 F HN 0.068 nan 8.300 nan 0.000 0.480 67 L N 3.180 124.483 121.223 0.133 0.000 2.276 67 L HA 0.519 4.859 4.340 0.001 0.000 0.286 67 L C -1.263 175.687 176.870 0.133 0.000 1.061 67 L CA -0.096 54.789 54.840 0.075 0.000 0.807 67 L CB 0.439 42.479 42.059 -0.033 0.000 1.177 67 L HN 0.441 nan 8.230 nan 0.000 0.429 68 L N 6.824 128.109 121.223 0.103 0.000 2.294 68 L HA 0.444 4.785 4.340 0.001 0.000 0.283 68 L C -0.762 176.153 176.870 0.074 0.000 1.015 68 L CA -0.462 54.432 54.840 0.090 0.000 0.831 68 L CB 1.369 43.465 42.059 0.061 0.000 1.217 68 L HN 0.487 nan 8.230 nan 0.000 0.420 69 I N 3.737 124.382 120.570 0.125 0.000 2.412 69 I HA 0.403 4.573 4.170 0.001 0.000 0.279 69 I C 1.039 177.272 176.117 0.194 0.000 1.063 69 I CA 0.121 61.517 61.300 0.159 0.000 1.193 69 I CB 0.054 38.230 38.000 0.294 0.000 1.370 69 I HN 0.890 nan 8.210 nan 0.000 0.479 70 G N 6.604 115.493 108.800 0.149 0.000 2.720 70 G HA2 -0.240 3.720 3.960 0.001 0.000 0.293 70 G HA3 -0.240 3.720 3.960 0.001 0.000 0.293 70 G C 0.528 175.483 174.900 0.091 0.000 1.256 70 G CA -0.084 45.101 45.100 0.140 0.000 0.974 70 G HN 0.474 nan 8.290 nan 0.000 0.551 71 E N 1.668 121.920 120.200 0.086 0.000 2.887 71 E HA 0.260 4.610 4.350 0.001 0.000 0.206 71 E C 0.183 176.809 176.600 0.044 0.000 0.983 71 E CA 0.024 56.453 56.400 0.048 0.000 1.141 71 E CB 0.661 30.381 29.700 0.032 0.000 1.061 71 E HN 0.499 nan 8.360 nan 0.000 0.468 72 K N 0.899 121.344 120.400 0.075 0.000 2.203 72 K HA 0.440 4.761 4.320 0.001 0.000 0.251 72 K C -0.103 176.551 176.600 0.089 0.000 0.944 72 K CA -0.558 55.774 56.287 0.076 0.000 0.829 72 K CB 2.174 34.737 32.500 0.104 0.000 1.125 72 K HN -0.204 nan 8.250 nan 0.000 0.430 73 K N 1.743 122.189 120.400 0.077 0.000 2.244 73 K HA 0.424 4.744 4.320 0.001 0.000 0.260 73 K C -0.953 175.785 176.600 0.231 0.000 0.951 73 K CA -0.763 55.603 56.287 0.132 0.000 0.826 73 K CB 1.950 34.428 32.500 -0.037 0.000 1.108 73 K HN 0.194 nan 8.250 nan 0.000 0.433 74 V N 2.169 122.244 119.914 0.268 0.000 2.487 74 V HA 0.181 4.302 4.120 0.001 0.000 0.298 74 V C -0.160 175.965 176.094 0.052 0.000 1.028 74 V CA -0.865 61.550 62.300 0.191 0.000 0.860 74 V CB 1.809 33.756 31.823 0.207 0.000 0.991 74 V HN 0.774 nan 8.190 nan 0.000 0.427 75 S N 3.323 118.979 115.700 -0.072 0.000 2.562 75 S HA 0.481 4.951 4.470 0.001 0.000 0.281 75 S C -0.175 173.973 174.600 -0.753 0.000 1.333 75 S CA -0.327 57.555 58.200 -0.530 0.000 1.052 75 S CB 1.201 64.126 63.200 -0.459 0.000 0.884 75 S HN 0.508 nan 8.310 nan 0.000 0.506 76 V N 3.968 123.262 119.914 -1.033 0.000 2.531 76 V HA 0.568 4.688 4.120 0.001 0.000 0.301 76 V C -0.904 174.586 176.094 -1.006 0.000 1.034 76 V CA -0.590 61.205 62.300 -0.841 0.000 0.865 76 V CB 1.067 32.591 31.823 -0.498 0.000 0.995 76 V HN 0.792 nan 8.190 nan 0.000 0.424 77 F N 1.746 121.556 119.950 -0.233 0.000 2.618 77 F HA 0.831 5.359 4.527 0.001 0.000 0.332 77 F C 0.470 176.163 175.800 -0.178 0.000 1.061 77 F CA -0.922 56.941 58.000 -0.228 0.000 0.974 77 F CB 2.130 40.952 39.000 -0.297 0.000 1.310 77 F HN 0.463 nan 8.300 nan 0.000 0.491 78 A N 0.901 123.747 122.820 0.043 0.000 3.176 78 A HA 0.401 4.722 4.320 0.001 0.000 0.265 78 A C -0.933 176.612 177.584 -0.065 0.000 0.936 78 A CA -0.436 51.575 52.037 -0.044 0.000 1.033 78 A CB -0.217 18.736 19.000 -0.079 0.000 1.158 78 A HN 0.501 nan 8.150 nan 0.000 0.485 79 E N 0.721 120.895 120.200 -0.043 0.000 2.197 79 E HA 0.259 4.610 4.350 0.001 0.000 0.281 79 E C 0.209 176.793 176.600 -0.028 0.000 0.995 79 E CA -0.316 56.046 56.400 -0.064 0.000 0.808 79 E CB 1.587 31.221 29.700 -0.110 0.000 1.093 79 E HN 0.432 nan 8.360 nan 0.000 0.394 80 K N 0.865 121.244 120.400 -0.034 0.000 2.305 80 K HA -0.033 4.287 4.320 0.001 0.000 0.199 80 K C 0.154 176.823 176.600 0.115 0.000 1.047 80 K CA 0.355 56.663 56.287 0.034 0.000 0.976 80 K CB 0.356 32.860 32.500 0.007 0.000 0.765 80 K HN 0.277 nan 8.250 nan 0.000 0.474 81 D N 0.709 121.124 120.400 0.025 0.000 2.373 81 D HA 0.120 4.761 4.640 0.001 0.000 0.227 81 D C -2.078 174.174 176.300 -0.080 0.000 1.091 81 D CA -2.633 51.352 54.000 -0.026 0.000 0.840 81 D CB 1.748 42.525 40.800 -0.037 0.000 1.060 81 D HN -0.218 nan 8.370 nan 0.000 0.502 82 P HA -0.180 nan 4.420 nan 0.000 0.216 82 P C 1.297 178.599 177.300 0.003 0.000 1.153 82 P CA 1.325 64.370 63.100 -0.092 0.000 0.858 82 P CB 0.105 31.452 31.700 -0.588 0.000 0.789 83 S N -1.196 114.447 115.700 -0.095 0.000 2.440 83 S HA -0.177 4.293 4.470 0.001 0.000 0.238 83 S C 1.689 176.241 174.600 -0.080 0.000 1.010 83 S CA 0.915 59.084 58.200 -0.051 0.000 0.972 83 S CB -1.017 62.142 63.200 -0.069 0.000 0.774 83 S HN 0.140 nan 8.310 nan 0.000 0.501 84 Q N 0.625 120.352 119.800 -0.122 0.000 2.403 84 Q HA 0.363 4.703 4.340 0.001 0.000 0.203 84 Q C 0.098 175.896 176.000 -0.337 0.000 0.932 84 Q CA 0.151 55.845 55.803 -0.182 0.000 0.945 84 Q CB -0.213 28.438 28.738 -0.146 0.000 1.045 84 Q HN 0.673 nan 8.270 nan 0.000 0.511 85 I N 2.545 122.853 120.570 -0.437 0.000 2.312 85 I HA 0.132 4.303 4.170 0.001 0.000 0.291 85 I C -1.913 173.602 176.117 -1.003 0.000 1.031 85 I CA -2.105 58.632 61.300 -0.939 0.000 1.293 85 I CB 1.224 38.463 38.000 -1.268 0.000 1.403 85 I HN -0.256 nan 8.210 nan 0.000 0.484 86 P HA -0.028 nan 4.420 nan 0.000 0.246 86 P C 0.268 177.325 177.300 -0.404 0.000 1.675 86 P CA 0.298 63.035 63.100 -0.605 0.000 0.908 86 P CB -0.327 31.028 31.700 -0.574 0.000 1.890 87 W N 0.559 121.757 121.300 -0.169 0.000 2.338 87 W HA -0.143 4.518 4.660 0.001 0.000 0.304 87 W C 2.533 179.035 176.519 -0.029 0.000 1.212 87 W CA 0.961 58.263 57.345 -0.071 0.000 1.264 87 W CB -1.195 28.222 29.460 -0.072 0.000 1.142 87 W HN 0.167 nan 8.180 nan 0.000 0.512 88 G N 0.889 109.794 108.800 0.175 0.000 2.446 88 G HA2 -0.281 3.680 3.960 0.001 0.000 0.217 88 G HA3 -0.281 3.680 3.960 0.001 0.000 0.217 88 G C 1.402 176.352 174.900 0.084 0.000 1.168 88 G CA 1.209 46.374 45.100 0.109 0.000 0.771 88 G HN 0.220 nan 8.290 nan 0.000 0.551 89 K N -0.444 119.986 120.400 0.050 0.000 2.113 89 K HA -0.101 4.219 4.320 0.001 0.000 0.208 89 K C 2.217 178.879 176.600 0.103 0.000 1.047 89 K CA 1.236 57.557 56.287 0.057 0.000 0.928 89 K CB -0.304 32.215 32.500 0.031 0.000 0.716 89 K HN 0.354 nan 8.250 nan 0.000 0.446 90 C N 0.719 120.106 119.300 0.146 0.000 2.626 90 C HA 0.112 4.573 4.460 0.001 0.000 0.266 90 C C 0.263 175.347 174.990 0.156 0.000 1.317 90 C CA -0.353 58.776 59.018 0.184 0.000 1.716 90 C CB -1.110 26.794 27.740 0.274 0.000 1.819 90 C HN 0.519 nan 8.230 nan 0.000 0.578 91 Q N -0.619 119.258 119.800 0.128 0.000 2.487 91 Q HA -0.161 4.180 4.340 0.001 0.000 0.279 91 Q C -0.202 175.852 176.000 0.090 0.000 1.228 91 Q CA 0.051 55.910 55.803 0.094 0.000 0.873 91 Q CB -1.536 27.245 28.738 0.071 0.000 1.260 91 Q HN 0.548 nan 8.270 nan 0.000 0.471 92 V N 1.414 121.403 119.914 0.125 0.000 2.450 92 V HA -0.068 4.052 4.120 0.001 0.000 0.281 92 V C 1.361 177.453 176.094 -0.005 0.000 1.019 92 V CA 0.761 63.102 62.300 0.067 0.000 1.062 92 V CB 0.991 32.859 31.823 0.076 0.000 0.979 92 V HN 0.302 nan 8.190 nan 0.000 0.477 93 D N 3.310 123.693 120.400 -0.029 0.000 2.183 93 D HA 0.049 4.690 4.640 0.001 0.000 0.205 93 D C 0.297 176.546 176.300 -0.084 0.000 0.962 93 D CA 1.103 55.077 54.000 -0.043 0.000 0.849 93 D CB 0.644 41.421 40.800 -0.039 0.000 0.978 93 D HN 0.400 nan 8.370 nan 0.000 0.488 94 V N 0.889 120.726 119.914 -0.128 0.000 2.808 94 V HA 0.285 4.405 4.120 0.001 0.000 0.308 94 V C -0.386 175.536 176.094 -0.287 0.000 1.099 94 V CA -0.875 61.321 62.300 -0.173 0.000 0.920 94 V CB 3.031 34.772 31.823 -0.137 0.000 1.014 94 V HN -0.299 nan 8.190 nan 0.000 0.425 95 V N 2.914 122.604 119.914 -0.374 0.000 2.384 95 V HA 0.273 4.394 4.120 0.001 0.000 0.287 95 V C 0.160 176.077 176.094 -0.295 0.000 1.020 95 V CA -0.494 61.455 62.300 -0.585 0.000 0.850 95 V CB 1.588 32.765 31.823 -1.078 0.000 0.987 95 V HN 1.079 nan 8.190 nan 0.000 0.436 96 C N 5.820 124.998 119.300 -0.204 0.000 2.345 96 C HA 0.371 4.831 4.460 0.001 0.000 0.349 96 C C 0.647 175.666 174.990 0.049 0.000 1.130 96 C CA -0.699 58.297 59.018 -0.036 0.000 1.574 96 C CB -0.962 26.791 27.740 0.022 0.000 2.108 96 C HN 0.912 nan 8.230 nan 0.000 0.516 97 E N 3.484 123.752 120.200 0.113 0.000 1.944 97 E HA 0.171 4.521 4.350 0.001 0.000 0.272 97 E C 0.602 177.343 176.600 0.236 0.000 1.195 97 E CA 0.165 56.720 56.400 0.258 0.000 0.926 97 E CB 0.150 30.032 29.700 0.303 0.000 1.051 97 E HN 0.768 nan 8.360 nan 0.000 0.404 98 S N 1.350 117.200 115.700 0.249 0.000 2.809 98 S HA 0.054 4.524 4.470 0.001 0.000 0.248 98 S C 0.942 175.658 174.600 0.193 0.000 1.071 98 S CA 0.001 58.326 58.200 0.209 0.000 1.059 98 S CB -0.079 63.242 63.200 0.203 0.000 0.923 98 S HN 0.431 nan 8.310 nan 0.000 0.516 99 T N -2.483 112.194 114.554 0.205 0.000 3.051 99 T HA 0.418 4.768 4.350 0.001 0.000 0.255 99 T C 1.737 176.448 174.700 0.018 0.000 1.085 99 T CA 0.824 63.007 62.100 0.138 0.000 1.109 99 T CB -0.494 68.469 68.868 0.159 0.000 0.921 99 T HN 1.372 nan 8.240 nan 0.000 0.488 100 G N 0.898 109.707 108.800 0.014 0.000 2.143 100 G HA2 -0.249 3.712 3.960 0.001 0.000 0.248 100 G HA3 -0.249 3.712 3.960 0.001 0.000 0.248 100 G C 0.628 175.455 174.900 -0.122 0.000 0.991 100 G CA 0.534 45.616 45.100 -0.030 0.000 0.689 100 G HN 1.597 nan 8.290 nan 0.000 0.522 101 V N -4.155 115.584 119.914 -0.293 0.000 3.276 101 V HA 0.685 4.805 4.120 0.001 0.000 0.319 101 V C 0.451 176.209 176.094 -0.559 0.000 1.476 101 V CA 0.056 62.081 62.300 -0.458 0.000 1.097 101 V CB -0.585 30.875 31.823 -0.605 0.000 0.988 101 V HN 0.443 nan 8.190 nan 0.000 0.473 102 F N 0.819 120.802 119.950 0.055 0.000 2.623 102 F HA 0.542 5.069 4.527 0.001 0.000 0.361 102 F C 0.562 176.383 175.800 0.036 0.000 1.469 102 F CA -0.512 57.507 58.000 0.032 0.000 1.126 102 F CB 1.216 40.223 39.000 0.012 0.000 1.221 102 F HN -0.010 nan 8.300 nan 0.000 0.536 103 L N 0.695 122.004 121.223 0.144 0.000 2.805 103 L HA 0.235 4.575 4.340 0.001 0.000 0.237 103 L C 0.486 177.411 176.870 0.091 0.000 1.252 103 L CA 0.325 55.230 54.840 0.107 0.000 1.064 103 L CB -0.067 42.030 42.059 0.064 0.000 1.361 103 L HN 0.224 nan 8.230 nan 0.000 0.474 104 T N -1.461 113.155 114.554 0.103 0.000 2.900 104 T HA 0.234 4.585 4.350 0.001 0.000 0.295 104 T C 0.915 175.657 174.700 0.069 0.000 1.044 104 T CA -0.578 61.568 62.100 0.076 0.000 0.995 104 T CB 2.139 71.047 68.868 0.068 0.000 1.072 104 T HN 0.120 nan 8.240 nan 0.000 0.473 105 K N 1.425 121.858 120.400 0.055 0.000 2.063 105 K HA -0.123 4.197 4.320 0.001 0.000 0.208 105 K C 2.461 179.080 176.600 0.031 0.000 1.048 105 K CA 2.062 58.377 56.287 0.047 0.000 0.928 105 K CB -0.102 32.424 32.500 0.044 0.000 0.713 105 K HN 0.790 nan 8.250 nan 0.000 0.442 106 E N 1.329 121.547 120.200 0.030 0.000 2.077 106 E HA -0.141 4.209 4.350 0.001 0.000 0.193 106 E C 1.896 178.497 176.600 0.002 0.000 0.989 106 E CA 1.264 57.674 56.400 0.017 0.000 0.800 106 E CB -0.792 28.921 29.700 0.023 0.000 0.746 106 E HN 0.261 nan 8.360 nan 0.000 0.452 107 L N -0.344 120.895 121.223 0.027 0.000 2.072 107 L HA 0.039 4.380 4.340 0.001 0.000 0.205 107 L C 3.020 179.825 176.870 -0.109 0.000 1.079 107 L CA 1.018 55.866 54.840 0.014 0.000 0.752 107 L CB -0.222 41.946 42.059 0.181 0.000 0.906 107 L HN 0.423 nan 8.230 nan 0.000 0.436 108 A N -1.140 121.656 122.820 -0.040 0.000 2.209 108 A HA -0.074 4.246 4.320 0.001 0.000 0.212 108 A C 2.393 179.913 177.584 -0.106 0.000 1.158 108 A CA 1.149 53.129 52.037 -0.094 0.000 0.742 108 A CB -0.316 18.709 19.000 0.042 0.000 0.790 108 A HN 0.332 nan 8.150 nan 0.000 0.472 109 S N 0.670 116.328 115.700 -0.071 0.000 2.383 109 S HA -0.142 4.328 4.470 0.001 0.000 0.227 109 S C 2.283 176.856 174.600 -0.045 0.000 1.026 109 S CA 1.403 59.584 58.200 -0.032 0.000 0.981 109 S CB -0.347 62.844 63.200 -0.015 0.000 0.818 109 S HN 0.915 nan 8.310 nan 0.000 0.472 110 S N 1.345 116.970 115.700 -0.125 0.000 2.423 110 S HA -0.271 4.200 4.470 0.001 0.000 0.238 110 S C 1.379 175.990 174.600 0.019 0.000 1.028 110 S CA 1.558 59.691 58.200 -0.110 0.000 1.000 110 S CB -0.880 62.182 63.200 -0.230 0.000 0.797 110 S HN 0.702 nan 8.310 nan 0.000 0.487 111 H N 1.096 120.186 119.070 0.033 0.000 2.389 111 H HA 0.168 4.725 4.556 0.001 0.000 0.299 111 H C 2.007 177.401 175.328 0.110 0.000 1.081 111 H CA 1.253 57.377 56.048 0.126 0.000 1.345 111 H CB -0.149 29.593 29.762 -0.032 0.000 1.393 111 H HN 0.315 nan 8.280 nan 0.000 0.520 112 L N 0.528 121.847 121.223 0.160 0.000 2.141 112 L HA -0.146 4.195 4.340 0.001 0.000 0.209 112 L C 1.989 178.914 176.870 0.091 0.000 1.094 112 L CA 1.156 56.055 54.840 0.097 0.000 0.763 112 L CB -0.213 41.880 42.059 0.057 0.000 0.908 112 L HN 0.216 nan 8.230 nan 0.000 0.437 113 K N 0.175 120.623 120.400 0.079 0.000 2.288 113 K HA -0.030 4.291 4.320 0.001 0.000 0.201 113 K C 1.954 178.591 176.600 0.061 0.000 1.048 113 K CA 0.990 57.307 56.287 0.049 0.000 0.956 113 K CB -0.223 32.288 32.500 0.019 0.000 0.746 113 K HN 0.343 nan 8.250 nan 0.000 0.461 114 G N -0.176 108.701 108.800 0.128 0.000 2.880 114 G HA2 0.126 4.087 3.960 0.001 0.000 0.209 114 G HA3 0.126 4.087 3.960 0.001 0.000 0.209 114 G C 0.847 175.827 174.900 0.134 0.000 1.157 114 G CA 0.450 45.617 45.100 0.111 0.000 0.779 114 G HN 0.396 nan 8.290 nan 0.000 0.539 115 G N -1.547 107.344 108.800 0.153 0.000 2.192 115 G HA2 0.175 4.136 3.960 0.001 0.000 0.193 115 G HA3 0.175 4.136 3.960 0.001 0.000 0.193 115 G C 0.448 175.436 174.900 0.146 0.000 0.999 115 G CA 0.057 45.234 45.100 0.128 0.000 0.659 115 G HN 1.194 nan 8.290 nan 0.000 0.503 116 A N 0.452 123.373 122.820 0.169 0.000 2.401 116 A HA 0.704 5.024 4.320 0.001 0.000 0.259 116 A C 1.284 178.874 177.584 0.010 0.000 1.103 116 A CA 0.955 53.013 52.037 0.034 0.000 0.789 116 A CB 0.446 19.334 19.000 -0.187 0.000 1.035 116 A HN 0.349 nan 8.150 nan 0.000 0.491 117 K N 1.190 121.583 120.400 -0.012 0.000 1.984 117 K HA -0.047 4.273 4.320 0.001 0.000 0.209 117 K C 0.322 176.916 176.600 -0.009 0.000 1.046 117 K CA 1.280 57.565 56.287 -0.004 0.000 0.934 117 K CB -0.076 32.419 32.500 -0.008 0.000 0.717 117 K HN 0.694 nan 8.250 nan 0.000 0.438 118 K N 0.051 120.428 120.400 -0.039 0.000 2.433 118 K HA 0.510 4.831 4.320 0.001 0.000 0.252 118 K C -1.308 175.254 176.600 -0.063 0.000 1.015 118 K CA -0.819 55.452 56.287 -0.027 0.000 0.860 118 K CB 2.836 35.326 32.500 -0.016 0.000 1.359 118 K HN -0.231 nan 8.250 nan 0.000 0.452 119 V N 1.780 121.681 119.914 -0.022 0.000 2.841 119 V HA 0.496 4.617 4.120 0.001 0.000 0.310 119 V C -0.997 175.103 176.094 0.011 0.000 1.090 119 V CA -0.819 61.472 62.300 -0.014 0.000 0.930 119 V CB 1.966 33.828 31.823 0.065 0.000 1.014 119 V HN 0.600 nan 8.190 nan 0.000 0.425 120 I N 4.083 124.655 120.570 0.003 0.000 2.439 120 I HA 0.441 4.612 4.170 0.001 0.000 0.285 120 I C -0.311 175.852 176.117 0.076 0.000 1.021 120 I CA -0.408 60.907 61.300 0.025 0.000 1.091 120 I CB 1.903 39.886 38.000 -0.028 0.000 1.242 120 I HN 0.470 nan 8.210 nan 0.000 0.439 121 M N 4.610 124.276 119.600 0.110 0.000 2.188 121 M HA 0.113 4.594 4.480 0.001 0.000 0.354 121 M C 1.118 177.519 176.300 0.168 0.000 1.342 121 M CA -0.114 55.271 55.300 0.143 0.000 1.117 121 M CB 1.022 33.704 32.600 0.136 0.000 1.670 121 M HN 0.665 nan 8.290 nan 0.000 0.466 122 S N 1.654 117.473 115.700 0.199 0.000 2.851 122 S HA 0.462 4.932 4.470 0.001 0.000 0.227 122 S C 0.232 175.000 174.600 0.281 0.000 0.958 122 S CA -0.038 58.350 58.200 0.314 0.000 0.990 122 S CB -0.414 62.966 63.200 0.300 0.000 0.790 122 S HN 0.760 nan 8.310 nan 0.000 0.509 123 A N 0.676 123.611 122.820 0.193 0.000 2.581 123 A HA 0.792 5.113 4.320 0.001 0.000 0.290 123 A C -3.301 174.341 177.584 0.096 0.000 1.119 123 A CA -1.821 50.273 52.037 0.094 0.000 0.670 123 A CB 0.178 19.201 19.000 0.038 0.000 1.280 123 A HN 0.258 nan 8.150 nan 0.000 0.425 124 P HA 0.276 nan 4.420 nan 0.000 0.269 124 P C -2.468 174.860 177.300 0.047 0.000 1.209 124 P CA -0.488 62.641 63.100 0.047 0.000 0.776 124 P CB 0.140 31.851 31.700 0.018 0.000 0.876 125 P HA 0.247 nan 4.420 nan 0.000 0.282 125 P C -0.310 177.009 177.300 0.031 0.000 1.259 125 P CA -0.347 62.781 63.100 0.048 0.000 0.826 125 P CB 1.560 33.291 31.700 0.053 0.000 1.064 126 K N -0.117 120.302 120.400 0.033 0.000 2.374 126 K HA 0.187 4.508 4.320 0.001 0.000 0.196 126 K C 0.964 177.577 176.600 0.022 0.000 1.023 126 K CA 0.402 56.702 56.287 0.022 0.000 1.103 126 K CB 0.235 32.748 32.500 0.022 0.000 0.848 126 K HN 0.624 nan 8.250 nan 0.000 0.528 127 D N 1.594 122.011 120.400 0.029 0.000 2.595 127 D HA 0.038 4.678 4.640 0.001 0.000 0.268 127 D C -0.156 176.158 176.300 0.022 0.000 1.181 127 D CA -0.488 53.529 54.000 0.027 0.000 1.085 127 D CB 0.458 41.279 40.800 0.035 0.000 1.186 127 D HN 0.156 nan 8.370 nan 0.000 0.621 128 D N -0.536 119.877 120.400 0.021 0.000 2.690 128 D HA 0.107 4.748 4.640 0.001 0.000 0.236 128 D C -0.051 176.263 176.300 0.023 0.000 1.218 128 D CA -0.032 53.977 54.000 0.015 0.000 0.829 128 D CB -0.955 39.851 40.800 0.011 0.000 1.009 128 D HN 0.210 nan 8.370 nan 0.000 0.482 129 T N 2.272 116.848 114.554 0.036 0.000 2.928 129 T HA 0.169 4.520 4.350 0.001 0.000 0.305 129 T C -2.306 172.424 174.700 0.049 0.000 1.035 129 T CA -0.669 61.466 62.100 0.057 0.000 1.145 129 T CB 0.817 69.728 68.868 0.072 0.000 0.963 129 T HN 0.120 nan 8.240 nan 0.000 0.545 130 P HA 0.211 nan 4.420 nan 0.000 0.264 130 P C -0.585 176.708 177.300 -0.013 0.000 1.193 130 P CA 0.035 63.152 63.100 0.027 0.000 0.763 130 P CB 0.253 32.088 31.700 0.225 0.000 0.810 131 I N 4.015 124.454 120.570 -0.218 0.000 2.404 131 I HA 0.372 4.542 4.170 0.001 0.000 0.293 131 I C -0.395 175.489 176.117 -0.388 0.000 0.992 131 I CA -0.671 60.539 61.300 -0.150 0.000 1.149 131 I CB 1.008 38.957 38.000 -0.085 0.000 1.315 131 I HN 0.303 nan 8.210 nan 0.000 0.446 132 Y N 4.345 124.669 120.300 0.041 0.000 2.477 132 Y HA 0.624 5.174 4.550 0.001 0.000 0.347 132 Y C -0.434 175.462 175.900 -0.007 0.000 0.981 132 Y CA -0.975 57.143 58.100 0.030 0.000 1.033 132 Y CB 2.269 40.750 38.460 0.034 0.000 1.245 132 Y HN 0.108 nan 8.280 nan 0.000 0.455 133 V N 4.516 124.512 119.914 0.137 0.000 2.443 133 V HA 0.256 4.377 4.120 0.001 0.000 0.293 133 V C -0.253 175.851 176.094 0.016 0.000 1.021 133 V CA -1.096 61.230 62.300 0.043 0.000 0.848 133 V CB 1.353 33.190 31.823 0.025 0.000 0.998 133 V HN 0.719 nan 8.190 nan 0.000 0.424 134 M N 3.175 122.709 119.600 -0.110 0.000 2.261 134 M HA 0.161 4.642 4.480 0.001 0.000 0.350 134 M C 1.505 177.725 176.300 -0.134 0.000 1.343 134 M CA 1.572 56.701 55.300 -0.285 0.000 1.003 134 M CB -0.581 31.796 32.600 -0.371 0.000 1.848 134 M HN 1.126 nan 8.290 nan 0.000 0.456 135 G N 2.974 111.745 108.800 -0.049 0.000 2.184 135 G HA2 -0.220 3.741 3.960 0.001 0.000 0.264 135 G HA3 -0.220 3.741 3.960 0.001 0.000 0.264 135 G C 0.627 175.597 174.900 0.117 0.000 0.975 135 G CA 0.276 45.428 45.100 0.087 0.000 0.642 135 G HN 0.583 nan 8.290 nan 0.000 0.536 136 I N 0.190 120.838 120.570 0.130 0.000 3.570 136 I HA 0.186 4.357 4.170 0.001 0.000 0.270 136 I C 1.632 177.806 176.117 0.094 0.000 1.162 136 I CA 1.823 63.173 61.300 0.084 0.000 1.413 136 I CB -0.508 37.520 38.000 0.047 0.000 1.437 136 I HN 0.422 nan 8.210 nan 0.000 0.457 137 N N -0.029 118.752 118.700 0.135 0.000 2.081 137 N HA -0.090 4.650 4.740 0.001 0.000 0.230 137 N C 1.347 177.000 175.510 0.239 0.000 1.351 137 N CA -0.052 53.082 53.050 0.140 0.000 0.840 137 N CB -0.852 37.692 38.487 0.095 0.000 1.189 137 N HN 0.358 nan 8.380 nan 0.000 0.503 138 H N -0.132 118.981 119.070 0.071 0.000 2.489 138 H HA -0.038 4.519 4.556 0.001 0.000 0.295 138 H C 0.126 175.392 175.328 -0.102 0.000 1.082 138 H CA 1.057 57.065 56.048 -0.068 0.000 1.295 138 H CB -0.540 28.963 29.762 -0.431 0.000 1.380 138 H HN 0.253 nan 8.280 nan 0.000 0.548 139 H N 0.923 119.695 119.070 -0.497 0.000 2.556 139 H HA 0.106 4.662 4.556 0.001 0.000 0.268 139 H C 0.822 176.158 175.328 0.014 0.000 0.996 139 H CA 0.424 56.311 56.048 -0.268 0.000 1.157 139 H CB 0.343 29.906 29.762 -0.332 0.000 1.355 139 H HN 0.627 nan 8.280 nan 0.000 0.597 140 Q N -0.205 119.724 119.800 0.216 0.000 2.188 140 Q HA 0.035 4.375 4.340 0.001 0.000 0.212 140 Q C -0.379 175.820 176.000 0.332 0.000 0.846 140 Q CA -0.387 55.556 55.803 0.233 0.000 0.989 140 Q CB 0.535 29.398 28.738 0.207 0.000 1.114 140 Q HN 0.269 nan 8.270 nan 0.000 0.488 141 Y N 1.595 121.990 120.300 0.158 0.000 2.346 141 Y HA 0.101 4.652 4.550 0.001 0.000 0.330 141 Y C -0.334 175.572 175.900 0.010 0.000 1.178 141 Y CA -0.456 57.621 58.100 -0.038 0.000 1.331 141 Y CB 0.705 38.963 38.460 -0.337 0.000 1.253 141 Y HN -0.088 nan 8.280 nan 0.000 0.529 142 D N 4.035 123.927 120.400 -0.847 0.000 2.349 142 D HA 0.081 4.722 4.640 0.001 0.000 0.232 142 D C 0.843 176.452 176.300 -1.151 0.000 1.071 142 D CA -0.078 53.504 54.000 -0.697 0.000 0.832 142 D CB 1.946 42.564 40.800 -0.303 0.000 1.086 142 D HN 0.853 nan 8.370 nan 0.000 0.504 143 T N 3.013 117.132 114.554 -0.725 0.000 2.822 143 T HA -0.228 4.123 4.350 0.001 0.000 0.270 143 T C 1.646 176.224 174.700 -0.202 0.000 1.064 143 T CA 1.929 63.804 62.100 -0.376 0.000 1.131 143 T CB -0.012 68.784 68.868 -0.119 0.000 0.858 143 T HN 0.583 nan 8.240 nan 0.000 0.483 144 K N 0.392 120.675 120.400 -0.197 0.000 2.362 144 K HA 0.010 4.330 4.320 0.001 0.000 0.200 144 K C 0.831 177.398 176.600 -0.055 0.000 1.046 144 K CA 0.510 56.742 56.287 -0.092 0.000 0.952 144 K CB -0.098 32.358 32.500 -0.074 0.000 0.753 144 K HN 0.409 nan 8.250 nan 0.000 0.466 145 Q N 1.342 121.085 119.800 -0.096 0.000 2.296 145 Q HA 0.155 4.496 4.340 0.001 0.000 0.263 145 Q C 0.489 176.573 176.000 0.140 0.000 1.026 145 Q CA -0.217 55.610 55.803 0.040 0.000 0.912 145 Q CB 1.010 29.805 28.738 0.095 0.000 1.198 145 Q HN 0.305 nan 8.270 nan 0.000 0.407 146 L N 2.658 123.943 121.223 0.103 0.000 2.513 146 L HA 0.253 4.593 4.340 0.001 0.000 0.222 146 L C 0.366 177.292 176.870 0.094 0.000 1.096 146 L CA 0.389 55.285 54.840 0.093 0.000 0.857 146 L CB 0.306 42.398 42.059 0.056 0.000 1.026 146 L HN 0.551 nan 8.230 nan 0.000 0.469 147 I N 1.024 121.661 120.570 0.113 0.000 2.466 147 I HA 0.396 4.567 4.170 0.001 0.000 0.289 147 I C -0.577 175.632 176.117 0.153 0.000 1.026 147 I CA -0.729 60.636 61.300 0.108 0.000 1.078 147 I CB 2.157 40.209 38.000 0.087 0.000 1.249 147 I HN -0.247 nan 8.210 nan 0.000 0.429 148 V N 1.860 121.863 119.914 0.148 0.000 3.182 148 V HA 0.758 4.878 4.120 0.001 0.000 0.308 148 V C -0.742 175.449 176.094 0.161 0.000 1.240 148 V CA -0.666 61.761 62.300 0.211 0.000 1.063 148 V CB 1.984 33.966 31.823 0.266 0.000 1.076 148 V HN 0.672 nan 8.190 nan 0.000 0.446 149 S N -0.039 115.773 115.700 0.187 0.000 2.521 149 S HA 0.430 4.900 4.470 0.001 0.000 0.295 149 S C 0.223 174.914 174.600 0.151 0.000 1.098 149 S CA -0.348 57.939 58.200 0.145 0.000 0.999 149 S CB 1.454 64.724 63.200 0.116 0.000 1.034 149 S HN 1.010 nan 8.310 nan 0.000 0.483 150 N N 2.737 121.514 118.700 0.128 0.000 2.398 150 N HA 0.272 5.012 4.740 0.001 0.000 0.188 150 N C 0.660 176.267 175.510 0.162 0.000 1.122 150 N CA 0.619 53.712 53.050 0.071 0.000 0.866 150 N CB -0.089 38.341 38.487 -0.095 0.000 0.970 150 N HN 0.917 nan 8.380 nan 0.000 0.462 151 A N 0.234 123.174 122.820 0.201 0.000 5.893 151 A HA -0.198 4.123 4.320 0.001 0.000 0.235 151 A C -0.062 177.675 177.584 0.255 0.000 2.342 151 A CA 0.349 52.497 52.037 0.185 0.000 0.703 151 A CB -1.898 17.182 19.000 0.133 0.000 0.914 151 A HN 0.541 nan 8.150 nan 0.000 0.339 152 S N -1.151 114.644 115.700 0.158 0.000 2.621 152 S HA 0.537 5.008 4.470 0.001 0.000 0.302 152 S C 1.409 176.041 174.600 0.053 0.000 1.093 152 S CA 0.267 58.474 58.200 0.012 0.000 1.017 152 S CB 1.018 64.210 63.200 -0.014 0.000 1.077 152 S HN 2.464 nan 8.310 nan 0.000 0.517 153 C N 0.603 119.829 119.300 -0.124 0.000 2.401 153 C HA -0.071 4.389 4.460 0.001 0.000 0.276 153 C C 2.455 177.511 174.990 0.109 0.000 1.233 153 C CA 1.473 60.572 59.018 0.136 0.000 1.753 153 C CB -2.317 25.561 27.740 0.230 0.000 2.029 153 C HN 0.909 nan 8.230 nan 0.000 0.478 154 T N 1.232 115.842 114.554 0.093 0.000 2.777 154 T HA -0.112 4.239 4.350 0.001 0.000 0.266 154 T C 1.861 176.455 174.700 -0.176 0.000 1.040 154 T CA 2.307 64.336 62.100 -0.119 0.000 1.141 154 T CB -0.718 68.197 68.868 0.077 0.000 0.868 154 T HN 0.720 nan 8.240 nan 0.000 0.444 155 T N 2.552 117.074 114.554 -0.053 0.000 2.746 155 T HA -0.102 4.248 4.350 0.001 0.000 0.267 155 T C 1.978 176.648 174.700 -0.049 0.000 1.039 155 T CA 0.867 62.944 62.100 -0.038 0.000 1.142 155 T CB -0.354 68.519 68.868 0.008 0.000 0.866 155 T HN 0.367 nan 8.240 nan 0.000 0.444 156 N N 0.415 119.107 118.700 -0.013 0.000 2.289 156 N HA -0.095 4.645 4.740 0.001 0.000 0.184 156 N C 2.150 177.604 175.510 -0.094 0.000 1.016 156 N CA 0.933 53.977 53.050 -0.009 0.000 0.872 156 N CB -0.311 38.230 38.487 0.091 0.000 0.973 156 N HN 0.432 nan 8.380 nan 0.000 0.433 157 C N 0.252 119.399 119.300 -0.254 0.000 2.518 157 C HA 0.088 4.549 4.460 0.001 0.000 0.279 157 C C 2.645 177.513 174.990 -0.204 0.000 1.279 157 C CA 0.087 58.897 59.018 -0.345 0.000 1.703 157 C CB -1.076 26.089 27.740 -0.959 0.000 2.072 157 C HN 0.344 nan 8.230 nan 0.000 0.487 158 L N 2.201 123.307 121.223 -0.196 0.000 2.109 158 L HA 0.188 4.528 4.340 0.001 0.000 0.207 158 L C 2.633 179.466 176.870 -0.062 0.000 1.086 158 L CA 2.337 57.114 54.840 -0.105 0.000 0.760 158 L CB -1.066 40.940 42.059 -0.089 0.000 0.910 158 L HN 0.403 nan 8.230 nan 0.000 0.437 159 A N 0.439 123.225 122.820 -0.056 0.000 1.859 159 A HA -0.172 4.148 4.320 0.001 0.000 0.217 159 A C 0.164 177.733 177.584 -0.025 0.000 1.198 159 A CA 2.292 54.310 52.037 -0.032 0.000 0.629 159 A CB -2.170 16.817 19.000 -0.022 0.000 0.830 159 A HN 0.443 nan 8.150 nan 0.000 0.446 160 P HA -0.142 nan 4.420 nan 0.000 0.215 160 P C 1.695 178.982 177.300 -0.022 0.000 1.153 160 P CA 1.016 64.107 63.100 -0.015 0.000 0.853 160 P CB -0.107 31.588 31.700 -0.007 0.000 0.788 161 L N -0.169 121.039 121.223 -0.026 0.000 2.012 161 L HA -0.161 4.179 4.340 0.001 0.000 0.210 161 L C 2.237 179.078 176.870 -0.047 0.000 1.073 161 L CA 2.257 57.075 54.840 -0.038 0.000 0.748 161 L CB -1.588 40.463 42.059 -0.014 0.000 0.891 161 L HN -0.108 nan 8.230 nan 0.000 0.431 162 A N -0.652 122.149 122.820 -0.032 0.000 1.877 162 A HA -0.262 4.059 4.320 0.001 0.000 0.216 162 A C 2.461 180.034 177.584 -0.019 0.000 1.186 162 A CA 1.988 54.011 52.037 -0.023 0.000 0.620 162 A CB -0.678 18.312 19.000 -0.016 0.000 0.822 162 A HN 0.521 nan 8.150 nan 0.000 0.443 163 K N -0.158 120.231 120.400 -0.018 0.000 2.009 163 K HA -0.139 4.181 4.320 0.001 0.000 0.210 163 K C 1.880 178.467 176.600 -0.021 0.000 1.049 163 K CA 1.950 58.228 56.287 -0.015 0.000 0.929 163 K CB -0.407 32.086 32.500 -0.011 0.000 0.714 163 K HN 0.223 nan 8.250 nan 0.000 0.440 164 V N 2.081 121.976 119.914 -0.031 0.000 2.287 164 V HA -0.291 3.829 4.120 0.001 0.000 0.248 164 V C 2.457 178.543 176.094 -0.012 0.000 1.053 164 V CA 1.571 63.847 62.300 -0.040 0.000 1.027 164 V CB -0.418 31.367 31.823 -0.063 0.000 0.646 164 V HN 0.357 nan 8.190 nan 0.000 0.447 165 I N 0.576 121.143 120.570 -0.005 0.000 2.252 165 I HA -0.188 3.983 4.170 0.001 0.000 0.245 165 I C 2.349 178.531 176.117 0.109 0.000 1.102 165 I CA 1.925 63.267 61.300 0.069 0.000 1.385 165 I CB -1.608 36.364 38.000 -0.047 0.000 1.064 165 I HN 0.430 nan 8.210 nan 0.000 0.414 166 N N 1.360 120.082 118.700 0.036 0.000 2.106 166 N HA -0.192 4.548 4.740 0.001 0.000 0.188 166 N C 1.438 176.949 175.510 0.001 0.000 1.029 166 N CA 1.539 54.607 53.050 0.030 0.000 0.848 166 N CB -0.072 38.422 38.487 0.012 0.000 1.007 166 N HN 0.141 nan 8.380 nan 0.000 0.423 167 D N -0.379 120.006 120.400 -0.025 0.000 2.149 167 D HA -0.182 4.459 4.640 0.001 0.000 0.194 167 D C 1.890 178.119 176.300 -0.117 0.000 1.001 167 D CA 0.999 54.964 54.000 -0.059 0.000 0.849 167 D CB -0.068 40.696 40.800 -0.060 0.000 0.939 167 D HN 0.368 nan 8.370 nan 0.000 0.449 168 R N -1.354 119.034 120.500 -0.187 0.000 2.142 168 R HA 0.067 4.407 4.340 0.001 0.000 0.204 168 R C 1.630 177.611 176.300 -0.532 0.000 1.059 168 R CA 0.296 56.138 56.100 -0.430 0.000 1.055 168 R CB 0.095 29.971 30.300 -0.707 0.000 0.976 168 R HN 0.126 nan 8.270 nan 0.000 0.483 169 F N 0.109 120.015 119.950 -0.075 0.000 2.678 169 F HA 0.397 4.925 4.527 0.001 0.000 0.291 169 F C 0.803 176.585 175.800 -0.031 0.000 1.123 169 F CA 0.443 58.407 58.000 -0.060 0.000 1.395 169 F CB 0.654 39.591 39.000 -0.105 0.000 1.121 169 F HN 0.176 nan 8.300 nan 0.000 0.592 170 G N 2.385 111.258 108.800 0.121 0.000 3.396 170 G HA2 -0.266 3.695 3.960 0.001 0.000 0.682 170 G HA3 -0.266 3.695 3.960 0.001 0.000 0.682 170 G C -0.726 174.229 174.900 0.092 0.000 0.924 170 G CA -0.614 44.532 45.100 0.077 0.000 0.770 170 G HN 0.369 nan 8.290 nan 0.000 0.484 171 I N 4.120 124.730 120.570 0.067 0.000 2.304 171 I HA 0.354 4.525 4.170 0.001 0.000 0.291 171 I C 1.387 177.543 176.117 0.065 0.000 1.018 171 I CA -1.015 60.327 61.300 0.069 0.000 1.260 171 I CB 1.037 39.067 38.000 0.051 0.000 1.390 171 I HN 0.340 nan 8.210 nan 0.000 0.475 172 V N 6.973 126.935 119.914 0.080 0.000 2.323 172 V HA -0.078 4.043 4.120 0.001 0.000 0.244 172 V C 0.528 176.660 176.094 0.063 0.000 1.041 172 V CA 1.429 63.769 62.300 0.067 0.000 1.025 172 V CB -0.788 31.079 31.823 0.073 0.000 0.656 172 V HN 0.907 nan 8.190 nan 0.000 0.451 173 E N -1.512 118.738 120.200 0.083 0.000 2.388 173 E HA 0.613 4.963 4.350 0.001 0.000 0.280 173 E C -0.621 176.041 176.600 0.104 0.000 1.019 173 E CA -0.512 55.935 56.400 0.079 0.000 0.806 173 E CB 1.835 31.579 29.700 0.073 0.000 1.246 173 E HN 0.171 nan 8.360 nan 0.000 0.443 174 G N 1.159 110.009 108.800 0.083 0.000 2.720 174 G HA2 0.584 4.544 3.960 0.001 0.000 0.295 174 G HA3 0.584 4.544 3.960 0.001 0.000 0.295 174 G C -1.550 173.387 174.900 0.063 0.000 1.437 174 G CA -0.838 44.312 45.100 0.084 0.000 0.886 174 G HN 0.360 nan 8.290 nan 0.000 0.509 175 L N 1.801 123.060 121.223 0.061 0.000 2.386 175 L HA 0.698 5.039 4.340 0.001 0.000 0.271 175 L C -0.177 176.711 176.870 0.030 0.000 0.993 175 L CA -0.843 54.024 54.840 0.045 0.000 0.819 175 L CB 2.424 44.520 42.059 0.061 0.000 1.294 175 L HN 0.481 nan 8.230 nan 0.000 0.414 176 M N 1.967 121.580 119.600 0.022 0.000 2.530 176 M HA 0.557 5.038 4.480 0.001 0.000 0.307 176 M C -1.548 174.770 176.300 0.030 0.000 1.161 176 M CA -0.105 55.207 55.300 0.019 0.000 0.903 176 M CB 2.445 35.050 32.600 0.009 0.000 1.711 176 M HN 0.522 nan 8.290 nan 0.000 0.451 177 T N 2.166 116.749 114.554 0.048 0.000 2.879 177 T HA 0.396 4.746 4.350 0.001 0.000 0.290 177 T C -0.994 173.766 174.700 0.100 0.000 0.993 177 T CA -0.338 61.819 62.100 0.095 0.000 0.975 177 T CB 1.547 70.520 68.868 0.175 0.000 0.981 177 T HN 0.712 nan 8.240 nan 0.000 0.439 178 T N 2.787 117.416 114.554 0.124 0.000 2.792 178 T HA 0.539 4.890 4.350 0.001 0.000 0.280 178 T C -0.504 174.317 174.700 0.201 0.000 0.990 178 T CA -0.485 61.710 62.100 0.157 0.000 0.960 178 T CB 0.533 69.539 68.868 0.229 0.000 0.939 178 T HN 0.314 nan 8.240 nan 0.000 0.439 179 V N 7.415 127.412 119.914 0.139 0.000 2.368 179 V HA 0.315 4.436 4.120 0.001 0.000 0.266 179 V C 0.391 176.551 176.094 0.110 0.000 1.045 179 V CA -0.651 61.739 62.300 0.150 0.000 0.899 179 V CB 0.274 32.128 31.823 0.051 0.000 1.006 179 V HN 0.812 nan 8.190 nan 0.000 0.470 180 H N 3.384 122.495 119.070 0.068 0.000 2.472 180 H HA 0.673 5.229 4.556 0.001 0.000 0.338 180 H C 0.127 175.466 175.328 0.020 0.000 1.133 180 H CA -0.182 55.878 56.048 0.021 0.000 1.216 180 H CB 2.104 31.889 29.762 0.038 0.000 1.497 180 H HN 0.714 nan 8.280 nan 0.000 0.500 181 A N 3.163 125.965 122.820 -0.031 0.000 2.346 181 A HA 0.233 4.554 4.320 0.001 0.000 0.252 181 A C 0.357 178.058 177.584 0.195 0.000 1.089 181 A CA -0.336 51.734 52.037 0.055 0.000 0.797 181 A CB 0.101 19.075 19.000 -0.044 0.000 1.047 181 A HN 0.771 nan 8.150 nan 0.000 0.494 182 S N -0.131 115.637 115.700 0.113 0.000 2.559 182 S HA 0.329 4.799 4.470 0.001 0.000 0.282 182 S C 0.378 175.040 174.600 0.104 0.000 1.336 182 S CA 0.303 58.561 58.200 0.096 0.000 1.037 182 S CB 0.325 63.560 63.200 0.059 0.000 0.853 182 S HN 0.788 nan 8.310 nan 0.000 0.523 183 T N 0.869 115.465 114.554 0.071 0.000 2.906 183 T HA 0.532 4.883 4.350 0.001 0.000 0.295 183 T C 1.158 175.875 174.700 0.027 0.000 1.075 183 T CA -0.091 62.040 62.100 0.052 0.000 1.005 183 T CB 1.512 70.392 68.868 0.021 0.000 1.136 183 T HN 0.583 nan 8.240 nan 0.000 0.498 184 A N 2.020 124.854 122.820 0.023 0.000 2.032 184 A HA -0.152 4.168 4.320 0.001 0.000 0.221 184 A C 1.666 179.249 177.584 -0.003 0.000 1.165 184 A CA 2.368 54.412 52.037 0.012 0.000 0.645 184 A CB -0.881 18.127 19.000 0.012 0.000 0.807 184 A HN 0.905 nan 8.150 nan 0.000 0.453 185 N N -0.492 118.202 118.700 -0.009 0.000 2.521 185 N HA 0.003 4.744 4.740 0.001 0.000 0.188 185 N C 0.533 176.039 175.510 -0.007 0.000 1.146 185 N CA 0.281 53.322 53.050 -0.016 0.000 0.893 185 N CB -0.196 38.276 38.487 -0.025 0.000 0.975 185 N HN 0.666 nan 8.380 nan 0.000 0.451 186 Q N -0.105 119.696 119.800 0.001 0.000 2.180 186 Q HA 0.492 4.832 4.340 0.001 0.000 0.241 186 Q C -0.559 175.446 176.000 0.007 0.000 0.970 186 Q CA -0.785 55.024 55.803 0.009 0.000 0.919 186 Q CB 1.664 30.413 28.738 0.018 0.000 1.222 186 Q HN 0.182 nan 8.270 nan 0.000 0.482 187 L N 0.294 121.523 121.223 0.010 0.000 2.342 187 L HA 0.314 4.655 4.340 0.001 0.000 0.271 187 L C 0.907 177.782 176.870 0.009 0.000 1.008 187 L CA -0.574 54.270 54.840 0.006 0.000 0.818 187 L CB 1.601 43.661 42.059 0.001 0.000 1.296 187 L HN 0.495 nan 8.230 nan 0.000 0.427 188 V N 1.785 121.703 119.914 0.006 0.000 2.453 188 V HA -0.079 4.042 4.120 0.001 0.000 0.247 188 V C 0.551 176.649 176.094 0.006 0.000 1.048 188 V CA 1.100 63.404 62.300 0.008 0.000 1.049 188 V CB 0.233 32.060 31.823 0.007 0.000 0.672 188 V HN 0.629 nan 8.190 nan 0.000 0.457 189 V N -3.338 116.577 119.914 0.001 0.000 3.040 189 V HA 0.576 4.696 4.120 0.001 0.000 0.312 189 V C -0.950 175.141 176.094 -0.005 0.000 1.115 189 V CA -1.263 61.036 62.300 -0.001 0.000 0.998 189 V CB 1.825 33.646 31.823 -0.005 0.000 1.042 189 V HN 0.103 nan 8.190 nan 0.000 0.433 190 D N 2.159 122.555 120.400 -0.007 0.000 2.520 190 D HA 0.482 5.123 4.640 0.001 0.000 0.243 190 D C 0.370 176.654 176.300 -0.026 0.000 1.160 190 D CA 1.683 55.675 54.000 -0.013 0.000 0.877 190 D CB 0.969 41.760 40.800 -0.015 0.000 1.150 190 D HN 1.171 nan 8.370 nan 0.000 0.494 191 G N 2.149 110.930 108.800 -0.032 0.000 2.663 191 G HA2 0.542 4.503 3.960 0.001 0.000 0.299 191 G HA3 0.542 4.503 3.960 0.001 0.000 0.299 191 G C -3.012 171.851 174.900 -0.062 0.000 1.372 191 G CA -0.949 44.123 45.100 -0.046 0.000 0.781 191 G HN 0.220 nan 8.290 nan 0.000 0.491 192 P HA 0.292 nan 4.420 nan 0.000 0.287 192 P C 0.247 177.527 177.300 -0.034 0.000 1.294 192 P CA -0.118 62.928 63.100 -0.090 0.000 0.776 192 P CB 1.384 33.022 31.700 -0.103 0.000 0.889 193 S N 3.260 118.963 115.700 0.004 0.000 2.593 193 S HA 0.200 4.670 4.470 0.001 0.000 0.269 193 S C 0.337 174.960 174.600 0.039 0.000 1.334 193 S CA -0.733 57.490 58.200 0.038 0.000 1.015 193 S CB 0.563 63.816 63.200 0.088 0.000 0.912 193 S HN 0.303 nan 8.310 nan 0.000 0.541 194 K N 0.736 121.151 120.400 0.024 0.000 2.489 194 K HA 0.305 4.625 4.320 0.001 0.000 0.278 194 K C 1.358 177.981 176.600 0.039 0.000 1.000 194 K CA 0.842 57.139 56.287 0.017 0.000 1.012 194 K CB -0.157 32.341 32.500 -0.003 0.000 0.903 194 K HN 1.059 nan 8.250 nan 0.000 0.485 195 G N 2.208 111.031 108.800 0.037 0.000 2.166 195 G HA2 -0.319 3.641 3.960 0.001 0.000 0.260 195 G HA3 -0.319 3.641 3.960 0.001 0.000 0.260 195 G C 0.742 175.700 174.900 0.097 0.000 0.986 195 G CA 0.700 45.831 45.100 0.051 0.000 0.683 195 G HN 1.171 nan 8.290 nan 0.000 0.527 196 G N -1.183 107.698 108.800 0.135 0.000 2.225 196 G HA2 -0.277 3.684 3.960 0.001 0.000 0.267 196 G HA3 -0.277 3.684 3.960 0.001 0.000 0.267 196 G C 0.171 175.288 174.900 0.362 0.000 1.024 196 G CA 1.312 46.584 45.100 0.287 0.000 0.784 196 G HN 1.068 nan 8.290 nan 0.000 0.507 197 K N 0.095 120.616 120.400 0.201 0.000 2.206 197 K HA 0.496 4.817 4.320 0.001 0.000 0.264 197 K C 0.096 176.748 176.600 0.087 0.000 0.967 197 K CA -0.392 55.944 56.287 0.083 0.000 0.844 197 K CB 1.449 33.966 32.500 0.028 0.000 1.099 197 K HN 0.168 nan 8.250 nan 0.000 0.441 198 D N 2.484 122.874 120.400 -0.016 0.000 2.990 198 D HA -0.148 4.493 4.640 0.001 0.000 0.245 198 D C 0.018 176.415 176.300 0.162 0.000 1.120 198 D CA 0.229 54.231 54.000 0.004 0.000 0.838 198 D CB -0.449 40.350 40.800 -0.002 0.000 1.000 198 D HN 0.598 nan 8.370 nan 0.000 0.420 199 W N 1.238 122.528 121.300 -0.017 0.000 2.325 199 W HA -0.118 4.543 4.660 0.001 0.000 0.299 199 W C 2.432 178.945 176.519 -0.010 0.000 1.215 199 W CA 1.278 58.616 57.345 -0.012 0.000 1.244 199 W CB -0.981 28.474 29.460 -0.009 0.000 1.140 199 W HN 0.396 nan 8.180 nan 0.000 0.523 200 R N 0.128 120.758 120.500 0.217 0.000 2.117 200 R HA -0.128 4.212 4.340 0.001 0.000 0.243 200 R C 2.304 178.656 176.300 0.086 0.000 1.143 200 R CA 1.869 58.044 56.100 0.124 0.000 0.968 200 R CB -0.880 29.464 30.300 0.074 0.000 0.863 200 R HN 0.071 nan 8.270 nan 0.000 0.444 201 A N 0.121 122.985 122.820 0.074 0.000 2.216 201 A HA 0.002 4.322 4.320 0.001 0.000 0.214 201 A C 1.941 179.552 177.584 0.045 0.000 1.160 201 A CA 1.298 53.363 52.037 0.046 0.000 0.725 201 A CB -0.356 18.660 19.000 0.027 0.000 0.784 201 A HN 0.457 nan 8.150 nan 0.000 0.472 202 G N -1.068 107.768 108.800 0.059 0.000 3.042 202 G HA2 0.140 4.101 3.960 0.001 0.000 0.212 202 G HA3 0.140 4.101 3.960 0.001 0.000 0.212 202 G C 0.680 175.593 174.900 0.022 0.000 1.166 202 G CA -0.448 44.672 45.100 0.032 0.000 0.767 202 G HN 0.237 nan 8.290 nan 0.000 0.546 203 R N 0.030 120.552 120.500 0.036 0.000 2.490 203 R HA 0.168 4.509 4.340 0.001 0.000 0.278 203 R C 0.196 176.511 176.300 0.025 0.000 1.069 203 R CA -0.983 55.135 56.100 0.030 0.000 1.080 203 R CB 0.479 30.806 30.300 0.044 0.000 1.030 203 R HN 0.065 nan 8.270 nan 0.000 0.491 204 C N 2.489 121.801 119.300 0.019 0.000 2.106 204 C HA -0.031 4.430 4.460 0.001 0.000 0.402 204 C C 1.891 176.896 174.990 0.024 0.000 1.548 204 C CA 0.308 59.336 59.018 0.017 0.000 1.432 204 C CB -1.399 26.349 27.740 0.013 0.000 2.584 204 C HN 0.804 nan 8.230 nan 0.000 0.604 205 A N 5.341 128.175 122.820 0.024 0.000 2.066 205 A HA 0.031 4.352 4.320 0.001 0.000 0.218 205 A C 1.976 179.577 177.584 0.029 0.000 1.157 205 A CA 1.169 53.224 52.037 0.030 0.000 0.670 205 A CB -0.297 18.721 19.000 0.029 0.000 0.804 205 A HN 0.941 nan 8.150 nan 0.000 0.453 206 L N 0.120 121.356 121.223 0.021 0.000 2.141 206 L HA -0.110 4.230 4.340 0.001 0.000 0.209 206 L C 2.030 178.911 176.870 0.018 0.000 1.094 206 L CA 1.539 56.390 54.840 0.018 0.000 0.763 206 L CB -0.202 41.865 42.059 0.012 0.000 0.908 206 L HN 0.539 nan 8.230 nan 0.000 0.437 207 S N -3.324 112.388 115.700 0.020 0.000 2.819 207 S HA 0.265 4.736 4.470 0.001 0.000 0.249 207 S C 0.260 174.875 174.600 0.024 0.000 1.030 207 S CA -0.745 57.467 58.200 0.018 0.000 1.052 207 S CB 0.093 63.301 63.200 0.014 0.000 1.017 207 S HN 0.177 nan 8.310 nan 0.000 0.576 208 N N 1.330 120.050 118.700 0.033 0.000 2.335 208 N HA 0.525 5.266 4.740 0.001 0.000 0.304 208 N C -1.340 174.205 175.510 0.057 0.000 1.135 208 N CA -0.479 52.597 53.050 0.043 0.000 0.817 208 N CB 1.785 40.301 38.487 0.049 0.000 1.294 208 N HN 0.220 nan 8.380 nan 0.000 0.497 209 I N 2.316 122.925 120.570 0.064 0.000 2.304 209 I HA 0.337 4.507 4.170 0.001 0.000 0.291 209 I C -0.079 176.125 176.117 0.146 0.000 1.018 209 I CA -0.328 61.027 61.300 0.092 0.000 1.260 209 I CB 0.695 38.720 38.000 0.041 0.000 1.390 209 I HN 0.243 nan 8.210 nan 0.000 0.475 210 I N 8.844 129.516 120.570 0.171 0.000 2.354 210 I HA 0.316 4.486 4.170 0.001 0.000 0.286 210 I C -2.367 173.834 176.117 0.140 0.000 1.007 210 I CA -2.087 59.299 61.300 0.144 0.000 1.167 210 I CB 1.393 39.445 38.000 0.087 0.000 1.320 210 I HN 0.203 nan 8.210 nan 0.000 0.458 211 P HA 0.169 nan 4.420 nan 0.000 0.267 211 P C -0.737 176.481 177.300 -0.136 0.000 1.205 211 P CA 0.102 63.136 63.100 -0.109 0.000 0.765 211 P CB 0.876 32.548 31.700 -0.046 0.000 0.828 212 A N 2.517 125.199 122.820 -0.231 0.000 2.539 212 A HA 0.695 5.016 4.320 0.001 0.000 0.296 212 A C -0.262 177.211 177.584 -0.185 0.000 1.073 212 A CA -0.448 51.495 52.037 -0.157 0.000 0.700 212 A CB 1.188 20.120 19.000 -0.113 0.000 1.296 212 A HN 0.467 nan 8.150 nan 0.000 0.405 213 S N -0.064 115.555 115.700 -0.136 0.000 2.687 213 S HA 0.863 5.333 4.470 0.001 0.000 0.283 213 S C -0.096 174.443 174.600 -0.102 0.000 1.170 213 S CA -0.075 58.051 58.200 -0.122 0.000 1.008 213 S CB 1.675 64.815 63.200 -0.099 0.000 1.026 213 S HN 1.717 nan 8.310 nan 0.000 0.541 214 T N -0.689 113.816 114.554 -0.083 0.000 3.159 214 T HA 0.539 4.889 4.350 0.001 0.000 0.343 214 T C 0.435 175.107 174.700 -0.047 0.000 1.364 214 T CA -0.117 61.945 62.100 -0.065 0.000 1.102 214 T CB 0.916 69.749 68.868 -0.057 0.000 1.263 214 T HN 0.982 nan 8.240 nan 0.000 0.477 215 G N 1.546 110.322 108.800 -0.038 0.000 3.189 215 G HA2 0.425 4.385 3.960 0.001 0.000 0.225 215 G HA3 0.425 4.385 3.960 0.001 0.000 0.225 215 G C 1.524 176.411 174.900 -0.022 0.000 1.159 215 G CA 0.644 45.727 45.100 -0.029 0.000 0.763 215 G HN 1.005 nan 8.290 nan 0.000 0.549 216 A N 1.370 124.177 122.820 -0.021 0.000 1.892 216 A HA 0.069 4.390 4.320 0.001 0.000 0.218 216 A C 2.756 180.329 177.584 -0.019 0.000 1.188 216 A CA 2.401 54.428 52.037 -0.016 0.000 0.631 216 A CB -0.682 18.311 19.000 -0.013 0.000 0.822 216 A HN 0.746 nan 8.150 nan 0.000 0.447 217 A N -0.785 122.024 122.820 -0.018 0.000 1.930 217 A HA -0.120 4.200 4.320 0.001 0.000 0.217 217 A C 2.127 179.704 177.584 -0.012 0.000 1.175 217 A CA 1.758 53.787 52.037 -0.014 0.000 0.627 217 A CB -0.368 18.626 19.000 -0.009 0.000 0.815 217 A HN 0.546 nan 8.150 nan 0.000 0.443 218 K N -0.405 119.987 120.400 -0.013 0.000 2.155 218 K HA 0.043 4.364 4.320 0.001 0.000 0.203 218 K C 2.230 178.821 176.600 -0.014 0.000 1.052 218 K CA 0.836 57.116 56.287 -0.013 0.000 0.948 218 K CB -0.248 32.244 32.500 -0.014 0.000 0.728 218 K HN 0.430 nan 8.250 nan 0.000 0.448 219 A N 1.056 123.867 122.820 -0.015 0.000 1.978 219 A HA -0.133 4.188 4.320 0.001 0.000 0.220 219 A C 2.266 179.839 177.584 -0.019 0.000 1.170 219 A CA 1.334 53.361 52.037 -0.016 0.000 0.636 219 A CB -0.643 18.351 19.000 -0.010 0.000 0.810 219 A HN 0.069 nan 8.150 nan 0.000 0.448 220 V N -0.021 119.882 119.914 -0.017 0.000 2.380 220 V HA -0.247 3.874 4.120 0.001 0.000 0.251 220 V C 2.755 178.838 176.094 -0.018 0.000 1.063 220 V CA 2.000 64.289 62.300 -0.018 0.000 1.055 220 V CB -1.440 30.373 31.823 -0.016 0.000 0.657 220 V HN 0.629 nan 8.190 nan 0.000 0.455 221 G N -0.407 108.384 108.800 -0.016 0.000 2.470 221 G HA2 -0.249 3.712 3.960 0.001 0.000 0.220 221 G HA3 -0.249 3.712 3.960 0.001 0.000 0.220 221 G C 1.755 176.641 174.900 -0.022 0.000 1.121 221 G CA 1.267 46.358 45.100 -0.015 0.000 0.766 221 G HN 0.599 nan 8.290 nan 0.000 0.553 222 K N 0.065 120.447 120.400 -0.030 0.000 2.167 222 K HA 0.380 4.701 4.320 0.001 0.000 0.203 222 K C 2.335 178.898 176.600 -0.062 0.000 1.052 222 K CA 1.140 57.401 56.287 -0.044 0.000 0.956 222 K CB -0.474 31.998 32.500 -0.046 0.000 0.735 222 K HN 0.240 nan 8.250 nan 0.000 0.451 223 V N 0.121 120.003 119.914 -0.053 0.000 3.052 223 V HA 0.247 4.368 4.120 0.001 0.000 0.254 223 V C 0.650 176.725 176.094 -0.032 0.000 1.100 223 V CA 0.615 62.881 62.300 -0.057 0.000 1.112 223 V CB 0.040 31.839 31.823 -0.039 0.000 0.738 223 V HN 0.435 nan 8.190 nan 0.000 0.469 224 L N 0.538 121.747 121.223 -0.024 0.000 2.470 224 L HA 0.307 4.648 4.340 0.001 0.000 0.253 224 L C -1.878 174.984 176.870 -0.014 0.000 1.163 224 L CA -1.267 53.565 54.840 -0.014 0.000 0.932 224 L CB 1.693 43.746 42.059 -0.009 0.000 1.213 224 L HN 0.069 nan 8.230 nan 0.000 0.485 225 P HA -0.268 nan 4.420 nan 0.000 0.218 225 P C 1.605 178.901 177.300 -0.008 0.000 1.152 225 P CA 2.051 65.143 63.100 -0.013 0.000 0.857 225 P CB 0.360 32.052 31.700 -0.013 0.000 0.787 226 E N -0.408 119.789 120.200 -0.006 0.000 2.331 226 E HA -0.150 4.201 4.350 0.001 0.000 0.199 226 E C 1.710 178.311 176.600 0.001 0.000 1.008 226 E CA 1.122 57.520 56.400 -0.002 0.000 0.843 226 E CB -1.436 28.263 29.700 -0.002 0.000 0.761 226 E HN 0.277 nan 8.360 nan 0.000 0.507 227 L N -0.497 120.725 121.223 -0.001 0.000 2.693 227 L HA 0.213 4.554 4.340 0.001 0.000 0.235 227 L C 1.518 178.389 176.870 0.001 0.000 1.127 227 L CA 0.136 54.977 54.840 0.002 0.000 0.914 227 L CB -0.558 41.502 42.059 0.001 0.000 1.193 227 L HN 0.405 nan 8.230 nan 0.000 0.502 228 N N 0.619 119.317 118.700 -0.003 0.000 2.411 228 N HA 0.315 5.055 4.740 0.001 0.000 0.261 228 N C 1.433 176.942 175.510 -0.001 0.000 1.248 228 N CA 0.676 53.723 53.050 -0.005 0.000 0.885 228 N CB 0.078 38.560 38.487 -0.007 0.000 1.062 228 N HN 0.428 nan 8.380 nan 0.000 0.471 229 G N 0.073 108.873 108.800 -0.000 0.000 2.179 229 G HA2 -0.255 3.705 3.960 0.001 0.000 0.260 229 G HA3 -0.255 3.705 3.960 0.001 0.000 0.260 229 G C 0.832 175.737 174.900 0.008 0.000 0.977 229 G CA 0.808 45.909 45.100 0.002 0.000 0.641 229 G HN 0.777 nan 8.290 nan 0.000 0.533 230 K N -0.691 119.716 120.400 0.011 0.000 2.358 230 K HA 0.512 4.833 4.320 0.001 0.000 0.200 230 K C 0.421 177.035 176.600 0.024 0.000 1.030 230 K CA 0.247 56.546 56.287 0.020 0.000 1.097 230 K CB 0.633 33.147 32.500 0.022 0.000 0.862 230 K HN 0.405 nan 8.250 nan 0.000 0.534 231 L N -0.549 120.684 121.223 0.015 0.000 2.466 231 L HA 0.448 4.788 4.340 0.001 0.000 0.258 231 L C -0.561 176.313 176.870 0.007 0.000 0.973 231 L CA -0.748 54.101 54.840 0.015 0.000 0.826 231 L CB 2.477 44.542 42.059 0.010 0.000 1.372 231 L HN -0.218 nan 8.230 nan 0.000 0.409 232 T N 0.136 114.695 114.554 0.007 0.000 2.749 232 T HA 0.829 5.180 4.350 0.001 0.000 0.310 232 T C -1.171 173.528 174.700 -0.002 0.000 1.496 232 T CA 0.126 62.224 62.100 -0.002 0.000 1.006 232 T CB 2.104 70.970 68.868 -0.004 0.000 1.457 232 T HN 1.012 nan 8.240 nan 0.000 0.497 233 G N 0.084 108.875 108.800 -0.014 0.000 2.488 233 G HA2 0.657 4.617 3.960 0.001 0.000 0.301 233 G HA3 0.657 4.617 3.960 0.001 0.000 0.301 233 G C -1.158 173.713 174.900 -0.048 0.000 1.339 233 G CA 0.131 45.221 45.100 -0.017 0.000 0.803 233 G HN 1.499 nan 8.290 nan 0.000 0.482 234 V N -3.225 116.647 119.914 -0.069 0.000 3.155 234 V HA 1.036 5.157 4.120 0.001 0.000 0.313 234 V C 0.100 176.085 176.094 -0.182 0.000 1.162 234 V CA -0.402 61.802 62.300 -0.159 0.000 1.048 234 V CB 1.279 32.956 31.823 -0.244 0.000 1.092 234 V HN 2.296 nan 8.190 nan 0.000 0.447 235 A N 0.386 123.022 122.820 -0.305 0.000 2.479 235 A HA 0.956 5.276 4.320 0.001 0.000 0.296 235 A C -1.504 175.804 177.584 -0.459 0.000 1.121 235 A CA -0.606 51.300 52.037 -0.218 0.000 0.743 235 A CB 1.709 20.649 19.000 -0.099 0.000 1.323 235 A HN 0.977 nan 8.150 nan 0.000 0.415 236 F N 0.846 120.822 119.950 0.043 0.000 2.659 236 F HA 0.399 4.926 4.527 0.001 0.000 0.342 236 F C 0.458 176.292 175.800 0.058 0.000 1.168 236 F CA -0.333 57.689 58.000 0.037 0.000 1.003 236 F CB 2.002 41.018 39.000 0.026 0.000 1.267 236 F HN 0.550 nan 8.300 nan 0.000 0.463 237 R N 2.678 123.294 120.500 0.193 0.000 2.389 237 R HA 0.641 4.981 4.340 0.001 0.000 0.295 237 R C -0.600 175.789 176.300 0.149 0.000 1.075 237 R CA -0.553 55.639 56.100 0.153 0.000 1.005 237 R CB 1.083 31.435 30.300 0.088 0.000 0.987 237 R HN 0.446 nan 8.270 nan 0.000 0.452 238 V N 0.183 120.174 119.914 0.128 0.000 3.102 238 V HA 0.522 4.642 4.120 0.001 0.000 0.312 238 V C -2.612 173.525 176.094 0.072 0.000 1.135 238 V CA -3.007 59.348 62.300 0.092 0.000 1.022 238 V CB 2.143 34.014 31.823 0.080 0.000 1.056 238 V HN 0.568 nan 8.190 nan 0.000 0.436 239 P HA 0.456 nan 4.420 nan 0.000 0.244 239 P C -0.959 176.360 177.300 0.033 0.000 1.769 239 P CA 0.259 63.383 63.100 0.039 0.000 1.102 239 P CB -0.367 31.351 31.700 0.029 0.000 1.937 240 I N 1.191 121.782 120.570 0.036 0.000 2.569 240 I HA 0.230 4.401 4.170 0.001 0.000 0.290 240 I C 1.629 177.754 176.117 0.014 0.000 1.088 240 I CA -0.549 60.764 61.300 0.023 0.000 1.047 240 I CB 1.696 39.715 38.000 0.031 0.000 1.237 240 I HN 0.241 nan 8.210 nan 0.000 0.421 241 G N 4.315 113.112 108.800 -0.005 0.000 2.514 241 G HA2 -0.131 3.829 3.960 0.001 0.000 0.217 241 G HA3 -0.131 3.829 3.960 0.001 0.000 0.217 241 G C 0.691 175.586 174.900 -0.009 0.000 1.198 241 G CA 1.371 46.461 45.100 -0.016 0.000 0.780 241 G HN 0.562 nan 8.290 nan 0.000 0.565 242 T N -2.666 111.876 114.554 -0.020 0.000 2.802 242 T HA 0.461 4.812 4.350 0.001 0.000 0.311 242 T C -1.693 172.994 174.700 -0.022 0.000 1.405 242 T CA 0.335 62.430 62.100 -0.008 0.000 1.016 242 T CB 1.506 70.396 68.868 0.037 0.000 1.352 242 T HN 1.010 nan 8.240 nan 0.000 0.498 243 V N 2.109 121.977 119.914 -0.076 0.000 3.124 243 V HA -0.004 4.116 4.120 0.001 0.000 0.452 243 V C -0.181 175.792 176.094 -0.202 0.000 0.682 243 V CA -0.080 62.167 62.300 -0.088 0.000 1.988 243 V CB -1.241 30.629 31.823 0.078 0.000 2.464 243 V HN 1.072 nan 8.190 nan 0.000 0.493 244 S N 2.831 118.186 115.700 -0.576 0.000 2.689 244 S HA 0.898 5.368 4.470 0.001 0.000 0.306 244 S C -0.473 173.880 174.600 -0.412 0.000 1.104 244 S CA -0.399 57.412 58.200 -0.649 0.000 0.973 244 S CB 2.569 65.024 63.200 -1.242 0.000 1.121 244 S HN 1.508 nan 8.310 nan 0.000 0.523 245 V N 1.910 121.688 119.914 -0.228 0.000 2.577 245 V HA 0.579 4.700 4.120 0.001 0.000 0.303 245 V C -1.016 175.035 176.094 -0.071 0.000 1.042 245 V CA -0.480 61.622 62.300 -0.330 0.000 0.872 245 V CB 1.620 32.806 31.823 -1.062 0.000 0.998 245 V HN 0.671 nan 8.190 nan 0.000 0.423 246 V N 5.517 125.437 119.914 0.010 0.000 2.546 246 V HA 0.457 4.578 4.120 0.001 0.000 0.284 246 V C -0.309 175.734 176.094 -0.084 0.000 1.050 246 V CA -0.137 62.164 62.300 0.001 0.000 0.981 246 V CB 1.778 33.577 31.823 -0.041 0.000 0.990 246 V HN 0.995 nan 8.190 nan 0.000 0.474 247 D N 4.387 124.761 120.400 -0.043 0.000 2.408 247 D HA 0.298 4.939 4.640 0.001 0.000 0.261 247 D C -0.993 175.300 176.300 -0.012 0.000 1.190 247 D CA -0.425 53.547 54.000 -0.047 0.000 0.910 247 D CB 1.195 41.964 40.800 -0.051 0.000 1.097 247 D HN 0.312 nan 8.370 nan 0.000 0.522 248 L N 4.231 125.454 121.223 -0.000 0.000 2.264 248 L HA 0.521 4.861 4.340 0.001 0.000 0.289 248 L C -1.234 175.635 176.870 -0.002 0.000 1.044 248 L CA -0.512 54.332 54.840 0.007 0.000 0.807 248 L CB 1.482 43.550 42.059 0.015 0.000 1.192 248 L HN 0.176 nan 8.230 nan 0.000 0.425 249 V N 5.528 125.426 119.914 -0.026 0.000 2.347 249 V HA 0.453 4.573 4.120 0.001 0.000 0.280 249 V C -0.021 176.049 176.094 -0.039 0.000 1.021 249 V CA -0.385 61.850 62.300 -0.108 0.000 0.847 249 V CB 0.780 32.509 31.823 -0.157 0.000 0.990 249 V HN 1.034 nan 8.190 nan 0.000 0.444 250 C N 3.838 123.134 119.300 -0.008 0.000 2.889 250 C HA 0.915 5.375 4.460 0.001 0.000 0.307 250 C C -0.451 174.712 174.990 0.289 0.000 1.251 250 C CA -1.302 57.792 59.018 0.128 0.000 1.593 250 C CB 1.723 29.517 27.740 0.090 0.000 2.104 250 C HN 0.918 nan 8.230 nan 0.000 0.476 251 R N 1.474 122.166 120.500 0.319 0.000 2.437 251 R HA 0.795 5.135 4.340 0.001 0.000 0.310 251 R C -1.164 175.276 176.300 0.233 0.000 0.955 251 R CA -0.477 55.837 56.100 0.357 0.000 0.851 251 R CB 0.735 31.203 30.300 0.280 0.000 1.161 251 R HN 0.894 nan 8.270 nan 0.000 0.446 252 L N 3.709 125.083 121.223 0.252 0.000 2.344 252 L HA 0.349 4.689 4.340 0.001 0.000 0.272 252 L C 1.250 178.219 176.870 0.166 0.000 1.035 252 L CA -0.814 54.136 54.840 0.184 0.000 0.807 252 L CB 1.822 43.975 42.059 0.157 0.000 1.237 252 L HN 0.724 nan 8.230 nan 0.000 0.442 253 Q N 1.204 121.088 119.800 0.139 0.000 1.994 253 Q HA -0.059 4.282 4.340 0.001 0.000 0.198 253 Q C 0.674 176.749 176.000 0.125 0.000 0.976 253 Q CA 1.471 57.339 55.803 0.109 0.000 0.828 253 Q CB 0.018 28.804 28.738 0.080 0.000 0.894 253 Q HN 0.655 nan 8.270 nan 0.000 0.432 254 K N 2.384 122.880 120.400 0.159 0.000 2.258 254 K HA 0.324 4.645 4.320 0.001 0.000 0.284 254 K C -2.707 174.038 176.600 0.242 0.000 1.051 254 K CA -1.739 54.653 56.287 0.175 0.000 0.923 254 K CB -0.026 32.569 32.500 0.157 0.000 1.046 254 K HN -0.050 nan 8.250 nan 0.000 0.474 255 P HA 0.438 nan 4.420 nan 0.000 0.269 255 P C -0.627 176.821 177.300 0.246 0.000 1.217 255 P CA 0.077 63.303 63.100 0.210 0.000 0.783 255 P CB 1.182 32.970 31.700 0.147 0.000 0.898 256 A N 0.722 123.699 122.820 0.260 0.000 2.586 256 A HA 0.497 4.817 4.320 0.001 0.000 0.291 256 A C -1.444 176.316 177.584 0.294 0.000 1.062 256 A CA -0.757 51.410 52.037 0.216 0.000 0.666 256 A CB 1.018 19.988 19.000 -0.050 0.000 1.281 256 A HN 0.386 nan 8.150 nan 0.000 0.421 257 K N 0.067 120.593 120.400 0.211 0.000 2.110 257 K HA 0.339 4.660 4.320 0.001 0.000 0.263 257 K C 0.281 177.056 176.600 0.291 0.000 0.975 257 K CA -0.573 55.861 56.287 0.245 0.000 0.895 257 K CB 1.132 33.736 32.500 0.172 0.000 1.060 257 K HN 0.690 nan 8.250 nan 0.000 0.448 258 Y N 2.425 122.892 120.300 0.279 0.000 2.139 258 Y HA -0.376 4.174 4.550 0.001 0.000 0.282 258 Y C 2.495 178.485 175.900 0.152 0.000 1.179 258 Y CA 2.822 61.089 58.100 0.278 0.000 1.161 258 Y CB -0.309 38.291 38.460 0.234 0.000 0.970 258 Y HN 0.926 nan 8.280 nan 0.000 0.511 259 E N 0.420 120.750 120.200 0.217 0.000 2.085 259 E HA -0.269 4.082 4.350 0.001 0.000 0.194 259 E C 1.856 178.481 176.600 0.041 0.000 0.994 259 E CA 1.813 58.292 56.400 0.133 0.000 0.801 259 E CB -0.851 28.940 29.700 0.153 0.000 0.743 259 E HN 0.806 nan 8.360 nan 0.000 0.453 260 E N -0.155 120.071 120.200 0.043 0.000 2.072 260 E HA -0.075 4.276 4.350 0.001 0.000 0.191 260 E C 2.334 178.938 176.600 0.008 0.000 0.985 260 E CA 1.134 57.571 56.400 0.062 0.000 0.801 260 E CB -0.055 29.732 29.700 0.145 0.000 0.750 260 E HN 0.398 nan 8.360 nan 0.000 0.452 261 V N 1.451 121.212 119.914 -0.256 0.000 2.358 261 V HA -0.252 3.869 4.120 0.001 0.000 0.246 261 V C 2.335 178.216 176.094 -0.355 0.000 1.047 261 V CA 1.782 63.790 62.300 -0.486 0.000 1.035 261 V CB -0.686 30.590 31.823 -0.912 0.000 0.658 261 V HN 0.310 nan 8.190 nan 0.000 0.452 262 A N -0.045 122.584 122.820 -0.318 0.000 1.877 262 A HA -0.213 4.107 4.320 0.001 0.000 0.216 262 A C 2.173 179.704 177.584 -0.089 0.000 1.186 262 A CA 2.131 54.101 52.037 -0.112 0.000 0.620 262 A CB -0.641 18.421 19.000 0.103 0.000 0.822 262 A HN 0.439 nan 8.150 nan 0.000 0.443 263 L N -0.054 121.123 121.223 -0.077 0.000 2.042 263 L HA -0.168 4.172 4.340 0.001 0.000 0.210 263 L C 2.275 179.061 176.870 -0.140 0.000 1.076 263 L CA 2.805 57.580 54.840 -0.110 0.000 0.749 263 L CB -0.712 41.326 42.059 -0.035 0.000 0.893 263 L HN 0.518 nan 8.230 nan 0.000 0.432 264 E N -0.072 120.083 120.200 -0.076 0.000 2.058 264 E HA -0.227 4.124 4.350 0.001 0.000 0.194 264 E C 2.118 178.639 176.600 -0.133 0.000 0.997 264 E CA 2.063 58.426 56.400 -0.061 0.000 0.801 264 E CB -0.405 29.347 29.700 0.086 0.000 0.746 264 E HN 0.606 nan 8.360 nan 0.000 0.450 265 I N 0.510 120.957 120.570 -0.205 0.000 2.163 265 I HA -0.305 3.866 4.170 0.001 0.000 0.243 265 I C 2.614 178.620 176.117 -0.186 0.000 1.085 265 I CA 1.554 62.716 61.300 -0.229 0.000 1.347 265 I CB -0.400 37.320 38.000 -0.465 0.000 1.044 265 I HN 0.157 nan 8.210 nan 0.000 0.408 266 K N 1.587 121.757 120.400 -0.385 0.000 2.044 266 K HA -0.289 4.031 4.320 0.001 0.000 0.210 266 K C 2.248 178.684 176.600 -0.275 0.000 1.049 266 K CA 1.916 57.828 56.287 -0.625 0.000 0.927 266 K CB -0.139 31.692 32.500 -1.116 0.000 0.713 266 K HN 0.134 nan 8.250 nan 0.000 0.443 267 K N -0.001 120.273 120.400 -0.210 0.000 2.074 267 K HA -0.181 4.139 4.320 0.001 0.000 0.209 267 K C 1.930 178.481 176.600 -0.082 0.000 1.048 267 K CA 1.477 57.690 56.287 -0.123 0.000 0.926 267 K CB -0.222 32.215 32.500 -0.104 0.000 0.713 267 K HN 0.266 nan 8.250 nan 0.000 0.444 268 A N 0.840 123.613 122.820 -0.078 0.000 1.930 268 A HA -0.023 4.298 4.320 0.001 0.000 0.217 268 A C 2.300 179.875 177.584 -0.014 0.000 1.175 268 A CA 1.619 53.630 52.037 -0.044 0.000 0.627 268 A CB -0.686 18.287 19.000 -0.046 0.000 0.815 268 A HN 0.486 nan 8.150 nan 0.000 0.443 269 A N -0.132 122.687 122.820 -0.002 0.000 1.972 269 A HA -0.134 4.187 4.320 0.001 0.000 0.219 269 A C 1.808 179.417 177.584 0.042 0.000 1.169 269 A CA 1.573 53.641 52.037 0.052 0.000 0.635 269 A CB -0.372 18.708 19.000 0.132 0.000 0.810 269 A HN 0.649 nan 8.150 nan 0.000 0.446 270 E N -0.982 119.222 120.200 0.007 0.000 2.447 270 E HA 0.163 4.513 4.350 0.001 0.000 0.195 270 E C 1.457 178.059 176.600 0.003 0.000 1.028 270 E CA 0.213 56.619 56.400 0.010 0.000 0.876 270 E CB 0.234 29.930 29.700 -0.008 0.000 0.885 270 E HN 0.558 nan 8.360 nan 0.000 0.500 271 G N 1.827 110.624 108.800 -0.005 0.000 3.157 271 G HA2 0.034 3.994 3.960 0.001 0.000 0.206 271 G HA3 0.034 3.994 3.960 0.001 0.000 0.206 271 G C -1.348 173.555 174.900 0.004 0.000 1.903 271 G CA -0.250 44.847 45.100 -0.005 0.000 0.771 271 G HN -0.051 nan 8.290 nan 0.000 0.750 272 P HA -0.042 nan 4.420 nan 0.000 0.216 272 P C 1.321 178.634 177.300 0.022 0.000 1.150 272 P CA 1.126 64.234 63.100 0.013 0.000 0.843 272 P CB 0.133 31.835 31.700 0.005 0.000 0.787 273 L N -1.172 120.060 121.223 0.016 0.000 2.700 273 L HA 0.207 4.547 4.340 0.001 0.000 0.234 273 L C 1.256 178.142 176.870 0.027 0.000 1.156 273 L CA -0.467 54.386 54.840 0.021 0.000 0.946 273 L CB -0.277 41.792 42.059 0.017 0.000 1.216 273 L HN -0.104 nan 8.230 nan 0.000 0.493 274 K N 0.954 121.370 120.400 0.027 0.000 2.491 274 K HA 0.137 4.458 4.320 0.001 0.000 0.279 274 K C 1.168 177.785 176.600 0.030 0.000 1.026 274 K CA 1.141 57.450 56.287 0.036 0.000 1.070 274 K CB 0.258 32.777 32.500 0.031 0.000 0.887 274 K HN 0.260 nan 8.250 nan 0.000 0.481 275 G N 3.798 112.623 108.800 0.041 0.000 2.254 275 G HA2 -0.216 3.744 3.960 0.001 0.000 0.225 275 G HA3 -0.216 3.744 3.960 0.001 0.000 0.225 275 G C 0.569 175.479 174.900 0.017 0.000 1.003 275 G CA 0.140 45.256 45.100 0.027 0.000 0.622 275 G HN 0.533 nan 8.290 nan 0.000 0.507 276 I N -0.291 120.289 120.570 0.017 0.000 3.136 276 I HA 0.426 4.597 4.170 0.001 0.000 0.262 276 I C 0.917 177.059 176.117 0.041 0.000 1.132 276 I CA 0.409 61.713 61.300 0.007 0.000 1.450 276 I CB -0.589 37.402 38.000 -0.015 0.000 1.315 276 I HN 0.250 nan 8.210 nan 0.000 0.460 277 L N 1.409 122.665 121.223 0.055 0.000 2.296 277 L HA 0.733 5.074 4.340 0.001 0.000 0.286 277 L C 0.049 176.998 176.870 0.132 0.000 1.023 277 L CA -0.081 54.810 54.840 0.086 0.000 0.812 277 L CB 1.208 43.306 42.059 0.065 0.000 1.223 277 L HN 0.106 nan 8.230 nan 0.000 0.421 278 G N 3.166 112.075 108.800 0.181 0.000 2.471 278 G HA2 0.485 4.446 3.960 0.001 0.000 0.332 278 G HA3 0.485 4.446 3.960 0.001 0.000 0.332 278 G C -2.139 172.962 174.900 0.335 0.000 1.176 278 G CA -0.384 44.856 45.100 0.234 0.000 0.949 278 G HN 0.614 nan 8.290 nan 0.000 0.488 279 Y N -0.432 119.989 120.300 0.201 0.000 2.492 279 Y HA 0.679 5.229 4.550 0.001 0.000 0.346 279 Y C -0.409 175.620 175.900 0.215 0.000 0.997 279 Y CA -0.638 57.609 58.100 0.246 0.000 1.025 279 Y CB 2.680 41.259 38.460 0.199 0.000 1.263 279 Y HN 0.793 nan 8.280 nan 0.000 0.454 280 T N 3.893 118.153 114.554 -0.490 0.000 2.885 280 T HA 0.345 4.696 4.350 0.001 0.000 0.322 280 T C -0.917 173.532 174.700 -0.418 0.000 1.387 280 T CA -0.509 61.419 62.100 -0.286 0.000 1.041 280 T CB 1.427 70.289 68.868 -0.009 0.000 1.287 280 T HN 0.831 nan 8.240 nan 0.000 0.491 281 E N 1.316 121.409 120.200 -0.179 0.000 2.714 281 E HA 0.193 4.544 4.350 0.001 0.000 0.219 281 E C -0.834 175.749 176.600 -0.028 0.000 0.979 281 E CA -0.456 55.891 56.400 -0.089 0.000 1.092 281 E CB 0.624 30.335 29.700 0.019 0.000 1.049 281 E HN 0.480 nan 8.360 nan 0.000 0.487 282 D N 1.811 122.192 120.400 -0.031 0.000 2.312 282 D HA 0.066 4.707 4.640 0.001 0.000 0.248 282 D C 0.352 176.640 176.300 -0.020 0.000 1.086 282 D CA -0.113 53.872 54.000 -0.025 0.000 0.948 282 D CB 0.864 41.637 40.800 -0.046 0.000 1.162 282 D HN -0.111 nan 8.370 nan 0.000 0.446 283 E N 1.027 121.213 120.200 -0.023 0.000 2.222 283 E HA 0.099 4.450 4.350 0.001 0.000 0.312 283 E C 0.133 176.708 176.600 -0.041 0.000 1.263 283 E CA -0.152 56.241 56.400 -0.013 0.000 1.356 283 E CB -0.489 29.202 29.700 -0.014 0.000 1.180 283 E HN 0.232 nan 8.360 nan 0.000 0.494 284 V N -0.779 119.109 119.914 -0.043 0.000 3.214 284 V HA 0.608 4.729 4.120 0.001 0.000 0.306 284 V C 0.605 176.606 176.094 -0.155 0.000 1.078 284 V CA -0.861 61.344 62.300 -0.158 0.000 1.077 284 V CB 1.433 33.109 31.823 -0.245 0.000 1.121 284 V HN 0.141 nan 8.190 nan 0.000 0.468 285 V N -1.268 118.442 119.914 -0.341 0.000 3.159 285 V HA 0.602 4.723 4.120 0.001 0.000 0.308 285 V C 1.221 176.937 176.094 -0.631 0.000 1.190 285 V CA 0.038 62.125 62.300 -0.356 0.000 1.037 285 V CB 0.849 32.577 31.823 -0.158 0.000 1.060 285 V HN 1.366 nan 8.190 nan 0.000 0.437 286 S N 0.197 115.515 115.700 -0.637 0.000 2.378 286 S HA -0.317 4.154 4.470 0.001 0.000 0.229 286 S C 1.608 176.097 174.600 -0.185 0.000 1.052 286 S CA 2.233 60.192 58.200 -0.402 0.000 1.084 286 S CB -0.879 62.342 63.200 0.036 0.000 0.950 286 S HN 0.888 nan 8.310 nan 0.000 0.440 287 Q N 1.403 121.103 119.800 -0.167 0.000 2.248 287 Q HA -0.142 4.198 4.340 0.001 0.000 0.208 287 Q C 1.658 177.530 176.000 -0.213 0.000 0.984 287 Q CA 1.561 57.277 55.803 -0.145 0.000 0.875 287 Q CB -0.827 27.834 28.738 -0.129 0.000 0.910 287 Q HN 0.685 nan 8.270 nan 0.000 0.433 288 D N -0.790 119.385 120.400 -0.375 0.000 2.309 288 D HA -0.112 4.528 4.640 0.001 0.000 0.212 288 D C 0.851 176.734 176.300 -0.694 0.000 0.968 288 D CA 0.723 54.378 54.000 -0.575 0.000 0.882 288 D CB -0.138 40.171 40.800 -0.818 0.000 0.918 288 D HN 0.313 nan 8.370 nan 0.000 0.503 289 F N 0.122 119.956 119.950 -0.192 0.000 2.678 289 F HA 0.121 4.649 4.527 0.001 0.000 0.305 289 F C 0.798 176.602 175.800 0.007 0.000 1.090 289 F CA -0.352 57.602 58.000 -0.077 0.000 1.272 289 F CB 0.361 39.320 39.000 -0.067 0.000 1.060 289 F HN -0.348 nan 8.300 nan 0.000 0.576 290 V N 1.469 121.432 119.914 0.082 0.000 2.475 290 V HA -0.142 3.978 4.120 0.001 0.000 0.292 290 V C 0.602 176.797 176.094 0.168 0.000 1.003 290 V CA 1.046 63.402 62.300 0.093 0.000 1.120 290 V CB -0.616 31.192 31.823 -0.024 0.000 0.937 290 V HN 0.649 nan 8.190 nan 0.000 0.476 291 H N 1.187 120.312 119.070 0.091 0.000 3.049 291 H HA -0.150 4.407 4.556 0.001 0.000 0.250 291 H C 0.471 175.845 175.328 0.077 0.000 1.219 291 H CA 0.978 56.928 56.048 -0.164 0.000 1.117 291 H CB -0.997 28.563 29.762 -0.337 0.000 1.251 291 H HN 0.803 nan 8.280 nan 0.000 0.338 292 D N 0.390 120.971 120.400 0.302 0.000 2.308 292 D HA 0.042 4.683 4.640 0.001 0.000 0.251 292 D C 1.079 177.639 176.300 0.433 0.000 1.127 292 D CA 0.246 54.448 54.000 0.337 0.000 0.876 292 D CB 0.535 41.560 40.800 0.375 0.000 1.176 292 D HN 0.622 nan 8.370 nan 0.000 0.446 293 N N 2.982 121.894 118.700 0.354 0.000 2.461 293 N HA -0.048 4.693 4.740 0.001 0.000 0.188 293 N C 0.253 175.806 175.510 0.073 0.000 1.134 293 N CA 0.086 53.232 53.050 0.160 0.000 0.878 293 N CB 0.024 38.552 38.487 0.069 0.000 0.972 293 N HN 0.210 nan 8.380 nan 0.000 0.456 294 R N -0.318 120.266 120.500 0.140 0.000 2.560 294 R HA 0.294 4.634 4.340 0.001 0.000 0.270 294 R C 0.684 177.051 176.300 0.112 0.000 1.074 294 R CA -0.209 55.956 56.100 0.108 0.000 1.140 294 R CB 0.650 31.035 30.300 0.142 0.000 1.073 294 R HN 0.050 nan 8.270 nan 0.000 0.527 295 S N 0.012 115.755 115.700 0.070 0.000 2.436 295 S HA -0.047 4.423 4.470 0.001 0.000 0.228 295 S C 0.238 174.885 174.600 0.078 0.000 1.014 295 S CA 0.826 59.067 58.200 0.068 0.000 0.950 295 S CB 0.106 63.313 63.200 0.011 0.000 0.784 295 S HN 0.753 nan 8.310 nan 0.000 0.504 296 S N 0.104 115.857 115.700 0.088 0.000 2.560 296 S HA 0.589 5.060 4.470 0.001 0.000 0.283 296 S C -1.597 173.077 174.600 0.124 0.000 1.141 296 S CA -0.985 57.268 58.200 0.088 0.000 0.902 296 S CB 0.592 63.802 63.200 0.016 0.000 1.104 296 S HN -0.003 nan 8.310 nan 0.000 0.454 297 I N 3.446 124.085 120.570 0.115 0.000 2.410 297 I HA 0.476 4.647 4.170 0.001 0.000 0.286 297 I C -0.405 175.830 176.117 0.197 0.000 1.009 297 I CA -0.479 60.923 61.300 0.170 0.000 1.111 297 I CB 1.193 39.299 38.000 0.177 0.000 1.262 297 I HN 0.757 nan 8.210 nan 0.000 0.443 298 F N 5.879 125.887 119.950 0.097 0.000 2.529 298 F HA 0.213 4.740 4.527 0.001 0.000 0.365 298 F C 0.592 176.415 175.800 0.039 0.000 1.102 298 F CA -0.009 58.031 58.000 0.067 0.000 1.271 298 F CB 0.441 39.509 39.000 0.114 0.000 1.120 298 F HN 0.473 nan 8.300 nan 0.000 0.579 299 D N 7.821 127.801 120.400 -0.699 0.000 2.485 299 D HA 0.037 4.678 4.640 0.001 0.000 0.229 299 D C 1.137 176.929 176.300 -0.847 0.000 1.101 299 D CA -0.221 53.497 54.000 -0.470 0.000 0.906 299 D CB 0.726 41.496 40.800 -0.050 0.000 1.019 299 D HN 0.719 nan 8.370 nan 0.000 0.516 300 M N 3.454 122.604 119.600 -0.749 0.000 2.065 300 M HA -0.186 4.295 4.480 0.001 0.000 0.259 300 M C 1.136 177.445 176.300 0.016 0.000 1.069 300 M CA 1.438 56.550 55.300 -0.314 0.000 1.110 300 M CB 0.018 32.600 32.600 -0.031 0.000 1.328 300 M HN 0.219 nan 8.290 nan 0.000 0.405 301 K N -0.138 120.246 120.400 -0.027 0.000 2.283 301 K HA -0.012 4.309 4.320 0.001 0.000 0.202 301 K C 1.867 178.455 176.600 -0.021 0.000 1.048 301 K CA 1.213 57.507 56.287 0.012 0.000 0.948 301 K CB -0.382 32.123 32.500 0.009 0.000 0.742 301 K HN 0.449 nan 8.250 nan 0.000 0.458 302 A N 1.578 124.373 122.820 -0.042 0.000 2.016 302 A HA 0.081 4.402 4.320 0.001 0.000 0.217 302 A C 1.438 178.985 177.584 -0.062 0.000 1.162 302 A CA 1.086 53.099 52.037 -0.040 0.000 0.662 302 A CB -0.338 18.646 19.000 -0.027 0.000 0.812 302 A HN 0.305 nan 8.150 nan 0.000 0.450 303 G N -1.210 107.577 108.800 -0.022 0.000 2.532 303 G HA2 0.586 4.547 3.960 0.001 0.000 0.291 303 G HA3 0.586 4.547 3.960 0.001 0.000 0.291 303 G C -0.573 174.167 174.900 -0.266 0.000 1.349 303 G CA 0.160 45.282 45.100 0.037 0.000 1.038 303 G HN 1.050 nan 8.290 nan 0.000 0.518 304 L N -4.331 116.710 121.223 -0.304 0.000 3.170 304 L HA 0.832 5.173 4.340 0.001 0.000 0.286 304 L C -0.615 176.137 176.870 -0.198 0.000 1.006 304 L CA -1.419 53.038 54.840 -0.639 0.000 0.993 304 L CB 1.009 42.842 42.059 -0.376 0.000 1.549 304 L HN 1.159 nan 8.230 nan 0.000 0.387 305 A N -0.100 122.588 122.820 -0.219 0.000 2.386 305 A HA 0.796 5.117 4.320 0.001 0.000 0.311 305 A C 0.120 177.556 177.584 -0.246 0.000 1.068 305 A CA -0.183 51.688 52.037 -0.278 0.000 0.743 305 A CB 1.467 20.226 19.000 -0.401 0.000 1.258 305 A HN 1.154 nan 8.150 nan 0.000 0.429 306 L N 1.708 122.791 121.223 -0.232 0.000 2.127 306 L HA 0.220 4.560 4.340 0.001 0.000 0.203 306 L C 0.568 177.383 176.870 -0.092 0.000 1.080 306 L CA 2.173 56.963 54.840 -0.083 0.000 0.768 306 L CB -0.434 41.679 42.059 0.090 0.000 0.924 306 L HN 0.966 nan 8.230 nan 0.000 0.444 307 N N -3.789 114.816 118.700 -0.159 0.000 3.418 307 N HA 0.176 4.916 4.740 0.001 0.000 0.316 307 N C -0.188 175.176 175.510 -0.243 0.000 1.601 307 N CA -0.239 52.733 53.050 -0.130 0.000 0.805 307 N CB -0.278 38.180 38.487 -0.048 0.000 1.873 307 N HN -0.205 nan 8.380 nan 0.000 0.615 308 D N -1.070 119.275 120.400 -0.091 0.000 2.378 308 D HA 0.016 4.657 4.640 0.001 0.000 0.227 308 D C -0.101 176.270 176.300 0.119 0.000 1.012 308 D CA 0.751 54.755 54.000 0.007 0.000 0.905 308 D CB -0.239 40.608 40.800 0.079 0.000 0.895 308 D HN 0.430 nan 8.370 nan 0.000 0.532 309 N N -0.814 117.916 118.700 0.051 0.000 2.113 309 N HA 0.025 4.766 4.740 0.001 0.000 0.223 309 N C -0.554 175.149 175.510 0.322 0.000 1.310 309 N CA -0.198 53.010 53.050 0.263 0.000 0.896 309 N CB 1.455 40.047 38.487 0.175 0.000 1.097 309 N HN 0.083 nan 8.380 nan 0.000 0.507 310 F N 1.371 121.197 119.950 -0.207 0.000 2.403 310 F HA 0.453 4.981 4.527 0.001 0.000 0.355 310 F C -1.087 174.501 175.800 -0.353 0.000 1.119 310 F CA -0.882 57.041 58.000 -0.129 0.000 1.007 310 F CB 0.535 39.469 39.000 -0.110 0.000 1.194 310 F HN -0.282 nan 8.300 nan 0.000 0.443 311 F N 3.556 123.421 119.950 -0.142 0.000 2.579 311 F HA 0.462 4.989 4.527 0.001 0.000 0.324 311 F C -0.580 175.093 175.800 -0.212 0.000 1.058 311 F CA -1.163 56.764 58.000 -0.121 0.000 0.944 311 F CB 1.986 40.984 39.000 -0.003 0.000 1.245 311 F HN 0.196 nan 8.300 nan 0.000 0.477 312 K N 2.923 123.385 120.400 0.104 0.000 2.507 312 K HA 0.648 4.968 4.320 0.001 0.000 0.253 312 K C -2.006 174.706 176.600 0.186 0.000 0.969 312 K CA -0.256 56.050 56.287 0.032 0.000 0.908 312 K CB 0.625 33.087 32.500 -0.063 0.000 1.127 312 K HN 0.691 nan 8.250 nan 0.000 0.437 313 L N 4.523 125.849 121.223 0.172 0.000 2.322 313 L HA 0.547 4.888 4.340 0.001 0.000 0.281 313 L C -0.704 176.257 176.870 0.151 0.000 1.014 313 L CA -1.348 53.658 54.840 0.277 0.000 0.815 313 L CB 1.874 44.094 42.059 0.269 0.000 1.247 313 L HN 0.325 nan 8.230 nan 0.000 0.421 314 V N 1.805 121.770 119.914 0.084 0.000 2.513 314 V HA 0.612 4.733 4.120 0.001 0.000 0.299 314 V C -0.163 175.848 176.094 -0.138 0.000 1.035 314 V CA -0.388 61.843 62.300 -0.115 0.000 0.889 314 V CB 1.822 33.507 31.823 -0.231 0.000 0.988 314 V HN 0.800 nan 8.190 nan 0.000 0.440 315 S N 3.332 118.928 115.700 -0.173 0.000 2.572 315 S HA 0.656 5.127 4.470 0.001 0.000 0.274 315 S C -1.572 172.926 174.600 -0.171 0.000 1.150 315 S CA -0.590 57.560 58.200 -0.082 0.000 0.944 315 S CB 0.870 64.120 63.200 0.083 0.000 1.071 315 S HN 0.536 nan 8.310 nan 0.000 0.479 316 W N 3.340 124.521 121.300 -0.199 0.000 2.298 316 W HA 0.712 5.373 4.660 0.001 0.000 0.358 316 W C -0.400 176.079 176.519 -0.067 0.000 1.241 316 W CA -0.297 56.865 57.345 -0.305 0.000 1.385 316 W CB 0.670 29.471 29.460 -1.098 0.000 1.225 316 W HN 0.709 nan 8.180 nan 0.000 0.654 317 Y N -1.042 119.259 120.300 0.001 0.000 2.457 317 Y HA 0.200 4.750 4.550 0.001 0.000 0.322 317 Y C -1.210 174.749 175.900 0.099 0.000 1.218 317 Y CA -1.537 56.584 58.100 0.035 0.000 1.116 317 Y CB 0.651 39.133 38.460 0.037 0.000 1.335 317 Y HN 0.308 nan 8.280 nan 0.000 0.452 318 D N 4.303 124.825 120.400 0.203 0.000 2.402 318 D HA 0.039 4.680 4.640 0.001 0.000 0.235 318 D C 0.757 177.166 176.300 0.182 0.000 1.226 318 D CA 0.078 54.179 54.000 0.167 0.000 0.918 318 D CB 0.528 41.513 40.800 0.309 0.000 1.043 318 D HN 0.813 nan 8.370 nan 0.000 0.506 319 N N 3.530 122.226 118.700 -0.006 0.000 2.192 319 N HA -0.234 4.507 4.740 0.001 0.000 0.188 319 N C 0.799 176.438 175.510 0.215 0.000 1.013 319 N CA 1.170 54.292 53.050 0.120 0.000 0.863 319 N CB 0.052 38.508 38.487 -0.051 0.000 0.990 319 N HN 0.574 nan 8.380 nan 0.000 0.430 320 E N 0.041 120.383 120.200 0.237 0.000 2.038 320 E HA -0.033 4.317 4.350 0.001 0.000 0.190 320 E C 1.802 178.583 176.600 0.301 0.000 0.967 320 E CA 0.209 56.780 56.400 0.285 0.000 0.816 320 E CB -0.320 29.604 29.700 0.374 0.000 0.784 320 E HN 0.365 nan 8.360 nan 0.000 0.456 321 W N 1.684 123.012 121.300 0.047 0.000 2.354 321 W HA -0.151 4.509 4.660 0.000 0.000 0.315 321 W C 2.188 178.693 176.519 -0.024 0.000 1.206 321 W CA 1.691 58.975 57.345 -0.101 0.000 1.290 321 W CB -0.310 29.019 29.460 -0.218 0.000 1.152 321 W HN 0.151 nan 8.180 nan 0.000 0.489 322 G N -0.563 108.303 108.800 0.109 0.000 2.459 322 G HA2 -0.406 3.555 3.960 0.001 0.000 0.217 322 G HA3 -0.406 3.555 3.960 0.001 0.000 0.217 322 G C 1.240 176.115 174.900 -0.042 0.000 1.183 322 G CA 1.301 46.406 45.100 0.008 0.000 0.776 322 G HN 0.393 nan 8.290 nan 0.000 0.552 323 Y N 2.014 122.303 120.300 -0.018 0.000 2.114 323 Y HA -0.193 4.357 4.550 0.001 0.000 0.282 323 Y C 3.203 179.040 175.900 -0.105 0.000 1.165 323 Y CA 1.964 60.050 58.100 -0.024 0.000 1.148 323 Y CB -0.255 38.237 38.460 0.054 0.000 0.972 323 Y HN 0.238 nan 8.280 nan 0.000 0.504 324 S N 0.219 115.881 115.700 -0.062 0.000 2.382 324 S HA -0.212 4.258 4.470 0.001 0.000 0.228 324 S C 1.616 175.993 174.600 -0.372 0.000 1.027 324 S CA 1.613 59.696 58.200 -0.196 0.000 0.991 324 S CB -0.491 62.579 63.200 -0.217 0.000 0.823 324 S HN 0.583 nan 8.310 nan 0.000 0.469 325 N N 0.798 119.196 118.700 -0.504 0.000 2.188 325 N HA 0.025 4.766 4.740 0.001 0.000 0.184 325 N C 1.824 177.133 175.510 -0.336 0.000 1.018 325 N CA 0.643 53.416 53.050 -0.463 0.000 0.858 325 N CB -0.025 38.157 38.487 -0.508 0.000 0.989 325 N HN 0.095 nan 8.380 nan 0.000 0.426 326 R N 0.493 120.789 120.500 -0.340 0.000 2.096 326 R HA 0.003 4.343 4.340 0.001 0.000 0.235 326 R C 1.969 178.057 176.300 -0.353 0.000 1.127 326 R CA 0.536 56.435 56.100 -0.335 0.000 0.968 326 R CB -1.103 28.981 30.300 -0.360 0.000 0.861 326 R HN 0.174 nan 8.270 nan 0.000 0.440 327 V N 1.729 121.403 119.914 -0.401 0.000 2.332 327 V HA -0.234 3.886 4.120 0.001 0.000 0.248 327 V C 2.481 178.444 176.094 -0.219 0.000 1.055 327 V CA 1.600 63.715 62.300 -0.308 0.000 1.038 327 V CB -0.485 31.195 31.823 -0.238 0.000 0.651 327 V HN 0.202 nan 8.190 nan 0.000 0.450 328 L N -0.437 120.659 121.223 -0.212 0.000 2.056 328 L HA -0.157 4.184 4.340 0.001 0.000 0.207 328 L C 2.403 179.171 176.870 -0.171 0.000 1.078 328 L CA 1.506 56.243 54.840 -0.171 0.000 0.749 328 L CB -0.793 41.164 42.059 -0.170 0.000 0.901 328 L HN 0.329 nan 8.230 nan 0.000 0.433 329 D N 0.149 120.427 120.400 -0.204 0.000 2.123 329 D HA -0.190 4.450 4.640 0.001 0.000 0.196 329 D C 2.090 178.268 176.300 -0.203 0.000 0.992 329 D CA 1.183 55.059 54.000 -0.206 0.000 0.833 329 D CB -0.090 40.555 40.800 -0.258 0.000 0.954 329 D HN 0.158 nan 8.370 nan 0.000 0.455 330 L N 0.881 121.969 121.223 -0.224 0.000 2.072 330 L HA 0.017 4.358 4.340 0.001 0.000 0.205 330 L C 2.144 178.902 176.870 -0.185 0.000 1.079 330 L CA 1.503 56.215 54.840 -0.212 0.000 0.752 330 L CB -0.749 41.182 42.059 -0.214 0.000 0.906 330 L HN -0.051 nan 8.230 nan 0.000 0.436 331 A N -0.967 121.752 122.820 -0.168 0.000 1.883 331 A HA -0.167 4.154 4.320 0.001 0.000 0.217 331 A C 2.255 179.760 177.584 -0.132 0.000 1.186 331 A CA 2.195 54.141 52.037 -0.151 0.000 0.624 331 A CB -1.143 17.781 19.000 -0.128 0.000 0.822 331 A HN 0.299 nan 8.150 nan 0.000 0.444 332 V N -0.588 119.261 119.914 -0.108 0.000 2.307 332 V HA -0.270 3.851 4.120 0.001 0.000 0.245 332 V C 2.455 178.508 176.094 -0.068 0.000 1.045 332 V CA 2.523 64.775 62.300 -0.079 0.000 1.024 332 V CB -1.047 30.738 31.823 -0.064 0.000 0.651 332 V HN 0.834 nan 8.190 nan 0.000 0.449 333 H N 1.225 120.197 119.070 -0.164 0.000 2.265 333 H HA -0.188 4.369 4.556 0.001 0.000 0.295 333 H C 1.983 177.197 175.328 -0.191 0.000 1.084 333 H CA 2.563 58.519 56.048 -0.153 0.000 1.261 333 H CB -0.394 29.259 29.762 -0.182 0.000 1.360 333 H HN 0.521 nan 8.280 nan 0.000 0.487 334 I N -1.896 118.418 120.570 -0.426 0.000 3.241 334 I HA -0.027 4.144 4.170 0.001 0.000 0.280 334 I C 1.087 177.076 176.117 -0.214 0.000 1.320 334 I CA 1.423 62.365 61.300 -0.595 0.000 1.413 334 I CB -0.037 37.387 38.000 -0.960 0.000 1.060 334 I HN 0.132 nan 8.210 nan 0.000 0.500 335 T N 0.590 115.043 114.554 -0.169 0.000 3.034 335 T HA 0.144 4.495 4.350 0.001 0.000 0.248 335 T C 1.243 175.899 174.700 -0.072 0.000 1.040 335 T CA 0.359 62.405 62.100 -0.090 0.000 1.107 335 T CB -0.027 68.793 68.868 -0.081 0.000 0.932 335 T HN 0.354 nan 8.240 nan 0.000 0.474 336 N N 1.984 120.625 118.700 -0.099 0.000 2.251 336 N HA 0.245 4.986 4.740 0.001 0.000 0.217 336 N C -0.284 175.169 175.510 -0.095 0.000 1.124 336 N CA 0.063 53.070 53.050 -0.072 0.000 0.843 336 N CB 0.338 38.796 38.487 -0.048 0.000 1.024 336 N HN 0.412 nan 8.380 nan 0.000 0.501 337 N N 0.000 118.621 118.700 -0.131 0.000 1.763 337 N HA 0.000 4.741 4.740 0.001 0.000 0.220 337 N CA 0.000 52.976 53.050 -0.123 0.000 0.885 337 N CB 0.000 38.257 38.487 -0.383 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667