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 1njt_1_A DATA FIRST_RESID 3 DATA SEQUENCE MDEQQSQAVA PVYVGGFLAR YDQSPDEAEL LLPRDVVEHW LHAQXXXXXX DATA SEQUENCE XXVALPLNIN HDDTAVVGHV AAMQSVRDGL FCLGCVTSPR FLEIVRRASE DATA SEQUENCE KSELVSRGPV SPLQPDKVVE FLSGSYAGLS LSSRRCDXXX XXXXXXXXXX DATA SEQUENCE TPFKHVALCS VGRRRGTLAV YGRDPEWVTQ RFPDLTAADR DGLRAQWQRC DATA SEQUENCE GXXXXXXXGD PFRSDSYGLL GNSVDALYIR ERLPKLRYDK QLVGVTERES DATA SEQUENCE YVKA 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.285 176.300 -0.026 0.000 1.140 3 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 3 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 4 D N 1.105 121.491 120.400 -0.023 0.000 2.349 4 D HA -0.036 4.604 4.640 -0.000 0.000 0.224 4 D C 1.326 177.612 176.300 -0.024 0.000 1.029 4 D CA 0.420 54.405 54.000 -0.025 0.000 0.879 4 D CB 0.753 41.540 40.800 -0.021 0.000 0.906 4 D HN 0.661 nan 8.370 nan 0.000 0.528 5 E N 1.232 121.419 120.200 -0.022 0.000 2.051 5 E HA -0.173 4.176 4.350 -0.000 0.000 0.189 5 E C 1.856 178.441 176.600 -0.025 0.000 0.979 5 E CA 0.566 56.954 56.400 -0.020 0.000 0.803 5 E CB 0.167 29.857 29.700 -0.017 0.000 0.761 5 E HN 0.235 nan 8.360 nan 0.000 0.451 6 Q N 0.218 120.001 119.800 -0.029 0.000 2.084 6 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 6 Q C 2.176 178.151 176.000 -0.043 0.000 0.978 6 Q CA 1.475 57.257 55.803 -0.035 0.000 0.844 6 Q CB 0.052 28.769 28.738 -0.036 0.000 0.898 6 Q HN 0.342 nan 8.270 nan 0.000 0.426 7 Q N -0.543 119.231 119.800 -0.044 0.000 2.226 7 Q HA -0.118 4.221 4.340 -0.000 0.000 0.204 7 Q C 2.099 178.070 176.000 -0.050 0.000 0.975 7 Q CA 1.319 57.091 55.803 -0.053 0.000 0.866 7 Q CB -0.005 28.702 28.738 -0.051 0.000 0.915 7 Q HN 0.248 nan 8.270 nan 0.000 0.440 8 S N 0.450 116.127 115.700 -0.038 0.000 2.414 8 S HA -0.161 4.308 4.470 -0.000 0.000 0.227 8 S C 1.883 176.464 174.600 -0.031 0.000 1.022 8 S CA 1.184 59.365 58.200 -0.031 0.000 0.958 8 S CB 0.065 63.252 63.200 -0.021 0.000 0.797 8 S HN 0.333 nan 8.310 nan 0.000 0.493 9 Q N 1.604 121.385 119.800 -0.033 0.000 2.123 9 Q HA 0.203 4.543 4.340 -0.000 0.000 0.199 9 Q C 1.865 177.838 176.000 -0.045 0.000 0.966 9 Q CA 1.973 57.756 55.803 -0.033 0.000 0.845 9 Q CB -0.874 27.844 28.738 -0.033 0.000 0.907 9 Q HN 0.450 nan 8.270 nan 0.000 0.439 10 A N 0.040 122.825 122.820 -0.058 0.000 1.930 10 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 10 A C 2.057 179.593 177.584 -0.080 0.000 1.175 10 A CA 1.366 53.356 52.037 -0.078 0.000 0.627 10 A CB -0.683 18.262 19.000 -0.091 0.000 0.815 10 A HN 0.329 nan 8.150 nan 0.000 0.443 11 V N -0.198 119.674 119.914 -0.070 0.000 3.620 11 V HA 0.419 4.538 4.120 -0.000 0.000 0.286 11 V C 1.163 177.233 176.094 -0.041 0.000 1.288 11 V CA 0.335 62.594 62.300 -0.068 0.000 1.178 11 V CB -1.235 30.547 31.823 -0.067 0.000 0.986 11 V HN 0.613 nan 8.190 nan 0.000 0.431 12 A N 1.349 124.151 122.820 -0.030 0.000 2.327 12 A HA 0.567 4.887 4.320 -0.000 0.000 0.255 12 A C -2.156 175.426 177.584 -0.004 0.000 1.099 12 A CA -0.993 51.039 52.037 -0.008 0.000 0.801 12 A CB -0.403 18.598 19.000 0.001 0.000 1.062 12 A HN 0.423 nan 8.150 nan 0.000 0.496 13 P HA 0.290 nan 4.420 nan 0.000 0.269 13 P C -1.009 176.290 177.300 -0.001 0.000 1.217 13 P CA -0.012 63.075 63.100 -0.022 0.000 0.783 13 P CB 0.454 32.130 31.700 -0.040 0.000 0.898 14 V N 2.529 122.421 119.914 -0.037 0.000 2.577 14 V HA 0.295 4.415 4.120 -0.000 0.000 0.303 14 V C -0.711 175.369 176.094 -0.023 0.000 1.042 14 V CA -0.527 61.807 62.300 0.057 0.000 0.872 14 V CB 1.153 33.048 31.823 0.121 0.000 0.998 14 V HN 0.391 nan 8.190 nan 0.000 0.423 15 Y N 2.870 123.196 120.300 0.042 0.000 2.335 15 Y HA 0.686 5.236 4.550 -0.000 0.000 0.323 15 Y C 0.232 176.115 175.900 -0.029 0.000 1.224 15 Y CA -0.283 57.797 58.100 -0.033 0.000 1.241 15 Y CB 1.918 40.319 38.460 -0.099 0.000 1.235 15 Y HN 0.425 nan 8.280 nan 0.000 0.492 16 V N 2.038 121.937 119.914 -0.025 0.000 2.760 16 V HA 0.938 5.058 4.120 -0.000 0.000 0.309 16 V C -0.620 175.341 176.094 -0.220 0.000 1.077 16 V CA -0.178 61.961 62.300 -0.269 0.000 0.910 16 V CB 1.705 33.193 31.823 -0.558 0.000 1.008 16 V HN 0.864 nan 8.190 nan 0.000 0.424 17 G N 2.815 111.488 108.800 -0.212 0.000 2.694 17 G HA2 0.929 4.889 3.960 -0.000 0.000 0.290 17 G HA3 0.929 4.889 3.960 -0.000 0.000 0.290 17 G C -0.358 174.271 174.900 -0.450 0.000 1.386 17 G CA -0.298 44.594 45.100 -0.347 0.000 0.872 17 G HN 1.755 nan 8.290 nan 0.000 0.475 18 G N -1.468 106.577 108.800 -1.257 0.000 2.339 18 G HA2 0.449 4.409 3.960 -0.000 0.000 0.302 18 G HA3 0.449 4.409 3.960 -0.000 0.000 0.302 18 G C -1.444 172.827 174.900 -1.048 0.000 1.425 18 G CA -1.023 43.577 45.100 -0.834 0.000 0.899 18 G HN 0.578 nan 8.290 nan 0.000 0.619 19 F N 0.500 120.235 119.950 -0.357 0.000 2.412 19 F HA 0.448 4.975 4.527 -0.000 0.000 0.348 19 F C 1.816 177.506 175.800 -0.182 0.000 1.102 19 F CA -0.472 57.392 58.000 -0.226 0.000 1.196 19 F CB 1.337 40.318 39.000 -0.032 0.000 1.144 19 F HN 0.267 nan 8.300 nan 0.000 0.541 20 L N 2.443 123.659 121.223 -0.011 0.000 2.375 20 L HA 0.327 4.667 4.340 -0.000 0.000 0.215 20 L C 0.656 177.565 176.870 0.065 0.000 1.108 20 L CA 0.244 55.083 54.840 -0.002 0.000 0.830 20 L CB -0.217 41.815 42.059 -0.046 0.000 0.959 20 L HN 0.685 nan 8.230 nan 0.000 0.457 21 A N -0.357 122.506 122.820 0.071 0.000 2.577 21 A HA 0.700 5.020 4.320 -0.000 0.000 0.297 21 A C -1.249 176.277 177.584 -0.097 0.000 1.060 21 A CA -0.682 51.372 52.037 0.029 0.000 0.697 21 A CB 1.391 20.431 19.000 0.067 0.000 1.281 21 A HN -0.094 nan 8.150 nan 0.000 0.402 22 R N 1.784 122.215 120.500 -0.115 0.000 2.310 22 R HA 0.370 4.710 4.340 -0.000 0.000 0.324 22 R C -0.198 176.046 176.300 -0.093 0.000 0.955 22 R CA -0.645 55.318 56.100 -0.229 0.000 0.830 22 R CB 0.264 30.441 30.300 -0.204 0.000 1.154 22 R HN 0.796 nan 8.270 nan 0.000 0.458 23 Y N 0.971 121.279 120.300 0.013 0.000 2.315 23 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 23 Y C 1.509 177.412 175.900 0.004 0.000 1.154 23 Y CA 1.300 59.410 58.100 0.017 0.000 1.229 23 Y CB -0.134 38.341 38.460 0.024 0.000 0.980 23 Y HN 0.517 nan 8.280 nan 0.000 0.540 24 D N -0.734 119.738 120.400 0.119 0.000 2.325 24 D HA -0.020 4.620 4.640 -0.000 0.000 0.225 24 D C -0.104 176.231 176.300 0.058 0.000 1.096 24 D CA 0.200 54.243 54.000 0.073 0.000 0.844 24 D CB 0.086 40.908 40.800 0.036 0.000 0.925 24 D HN 0.230 nan 8.370 nan 0.000 0.513 25 Q N 0.729 120.569 119.800 0.066 0.000 2.333 25 Q HA 0.297 4.637 4.340 -0.000 0.000 0.265 25 Q C -0.778 175.263 176.000 0.068 0.000 0.989 25 Q CA -0.398 55.447 55.803 0.071 0.000 0.842 25 Q CB 2.291 31.075 28.738 0.077 0.000 1.262 25 Q HN -0.047 nan 8.270 nan 0.000 0.451 26 S N 4.959 120.692 115.700 0.055 0.000 2.416 26 S HA 0.297 4.767 4.470 -0.000 0.000 0.287 26 S C -1.838 172.784 174.600 0.037 0.000 1.139 26 S CA -0.849 57.377 58.200 0.043 0.000 1.058 26 S CB 0.282 63.501 63.200 0.031 0.000 0.967 26 S HN 0.389 nan 8.310 nan 0.000 0.495 27 P HA 0.108 nan 4.420 nan 0.000 0.268 27 P C -0.296 177.018 177.300 0.023 0.000 1.208 27 P CA -0.256 62.866 63.100 0.037 0.000 0.777 27 P CB 0.663 32.391 31.700 0.047 0.000 0.875 28 D N 0.540 120.949 120.400 0.015 0.000 2.349 28 D HA 0.017 4.657 4.640 -0.000 0.000 0.224 28 D C 0.004 176.312 176.300 0.013 0.000 1.029 28 D CA 0.730 54.734 54.000 0.007 0.000 0.879 28 D CB 0.476 41.274 40.800 -0.003 0.000 0.906 28 D HN 0.554 nan 8.370 nan 0.000 0.528 29 E N -0.461 119.751 120.200 0.020 0.000 2.290 29 E HA 0.468 4.818 4.350 -0.000 0.000 0.274 29 E C 0.018 176.633 176.600 0.026 0.000 0.889 29 E CA -0.548 55.865 56.400 0.022 0.000 0.760 29 E CB 2.208 31.922 29.700 0.024 0.000 1.206 29 E HN -0.120 nan 8.360 nan 0.000 0.419 30 A N 3.213 126.047 122.820 0.023 0.000 1.908 30 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 30 A C 1.804 179.407 177.584 0.032 0.000 1.181 30 A CA 2.040 54.092 52.037 0.025 0.000 0.627 30 A CB -0.641 18.371 19.000 0.020 0.000 0.818 30 A HN 0.813 nan 8.150 nan 0.000 0.445 31 E N 0.068 120.287 120.200 0.032 0.000 2.331 31 E HA -0.153 4.197 4.350 -0.000 0.000 0.199 31 E C 1.413 178.044 176.600 0.052 0.000 1.008 31 E CA 1.182 57.605 56.400 0.038 0.000 0.843 31 E CB -0.443 29.274 29.700 0.029 0.000 0.761 31 E HN 0.648 nan 8.360 nan 0.000 0.507 32 L N 0.732 121.986 121.223 0.052 0.000 2.592 32 L HA 0.116 4.456 4.340 -0.000 0.000 0.227 32 L C 0.705 177.620 176.870 0.074 0.000 1.127 32 L CA -0.468 54.412 54.840 0.066 0.000 0.884 32 L CB 0.026 42.122 42.059 0.061 0.000 1.065 32 L HN 0.179 nan 8.230 nan 0.000 0.457 33 L N 1.597 122.856 121.223 0.059 0.000 2.540 33 L HA -0.008 4.332 4.340 -0.000 0.000 0.276 33 L C -0.197 176.707 176.870 0.056 0.000 1.212 33 L CA 0.810 55.682 54.840 0.053 0.000 0.893 33 L CB 0.836 42.913 42.059 0.030 0.000 1.138 33 L HN 0.046 nan 8.230 nan 0.000 0.491 34 L N 7.435 128.701 121.223 0.072 0.000 2.440 34 L HA 0.428 4.768 4.340 -0.000 0.000 0.261 34 L C -2.244 174.691 176.870 0.108 0.000 1.382 34 L CA -0.842 54.038 54.840 0.067 0.000 0.871 34 L CB 1.238 43.390 42.059 0.153 0.000 1.052 34 L HN 0.396 nan 8.230 nan 0.000 0.509 35 P HA 0.144 nan 4.420 nan 0.000 0.272 35 P C 0.508 177.661 177.300 -0.245 0.000 1.230 35 P CA -0.380 62.660 63.100 -0.100 0.000 0.788 35 P CB 1.088 32.709 31.700 -0.131 0.000 0.949 36 R N 1.525 121.620 120.500 -0.673 0.000 2.096 36 R HA -0.229 4.111 4.340 -0.000 0.000 0.240 36 R C 1.643 177.769 176.300 -0.290 0.000 1.139 36 R CA 2.765 58.392 56.100 -0.790 0.000 0.952 36 R CB -0.860 28.848 30.300 -0.987 0.000 0.854 36 R HN 0.619 nan 8.270 nan 0.000 0.436 37 D N -0.287 119.968 120.400 -0.241 0.000 2.116 37 D HA -0.174 4.466 4.640 -0.000 0.000 0.193 37 D C 1.909 178.127 176.300 -0.136 0.000 0.998 37 D CA 1.747 55.659 54.000 -0.147 0.000 0.836 37 D CB -0.478 40.244 40.800 -0.130 0.000 0.951 37 D HN 0.152 nan 8.370 nan 0.000 0.449 38 V N 0.413 120.178 119.914 -0.249 0.000 2.261 38 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 38 V C 2.785 178.575 176.094 -0.507 0.000 1.047 38 V CA 1.555 63.550 62.300 -0.509 0.000 1.015 38 V CB -0.575 30.793 31.823 -0.757 0.000 0.642 38 V HN 0.225 nan 8.190 nan 0.000 0.446 39 V N 0.046 119.833 119.914 -0.211 0.000 2.252 39 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 39 V C 2.474 178.726 176.094 0.263 0.000 1.056 39 V CA 2.426 64.825 62.300 0.165 0.000 1.022 39 V CB -0.748 31.271 31.823 0.327 0.000 0.641 39 V HN 0.632 nan 8.190 nan 0.000 0.445 40 E N -1.070 119.226 120.200 0.160 0.000 2.110 40 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 40 E C 2.121 178.879 176.600 0.263 0.000 0.988 40 E CA 1.459 57.973 56.400 0.189 0.000 0.804 40 E CB -0.284 29.473 29.700 0.095 0.000 0.745 40 E HN 0.811 nan 8.360 nan 0.000 0.458 41 H N -0.564 118.553 119.070 0.078 0.000 2.299 41 H HA -0.155 4.401 4.556 -0.000 0.000 0.302 41 H C 1.746 177.257 175.328 0.305 0.000 1.078 41 H CA 1.102 57.231 56.048 0.135 0.000 1.323 41 H CB 0.068 29.844 29.762 0.023 0.000 1.381 41 H HN 0.178 nan 8.280 nan 0.000 0.498 42 W N 1.236 122.566 121.300 0.050 0.000 2.338 42 W HA -0.161 4.499 4.660 -0.000 0.000 0.304 42 W C 2.507 179.120 176.519 0.157 0.000 1.212 42 W CA 0.629 57.915 57.345 -0.099 0.000 1.264 42 W CB -0.966 28.284 29.460 -0.350 0.000 1.142 42 W HN 0.296 nan 8.180 nan 0.000 0.512 43 L N -1.024 120.544 121.223 0.574 0.000 2.017 43 L HA -0.276 4.064 4.340 -0.000 0.000 0.208 43 L C 2.521 179.597 176.870 0.342 0.000 1.073 43 L CA 1.973 57.100 54.840 0.479 0.000 0.745 43 L CB -1.207 41.074 42.059 0.369 0.000 0.894 43 L HN 0.010 nan 8.230 nan 0.000 0.432 44 H N -0.004 119.215 119.070 0.249 0.000 2.352 44 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 44 H C 1.831 177.263 175.328 0.173 0.000 1.097 44 H CA 1.288 57.451 56.048 0.190 0.000 1.311 44 H CB 0.010 29.886 29.762 0.190 0.000 1.377 44 H HN 0.341 nan 8.280 nan 0.000 0.504 45 A N 0.778 123.652 122.820 0.091 0.000 2.243 45 A HA -0.059 4.261 4.320 -0.000 0.000 0.195 45 A C 1.344 178.914 177.584 -0.023 0.000 1.405 45 A CA 0.745 52.766 52.037 -0.027 0.000 0.651 45 A CB -1.113 17.898 19.000 0.018 0.000 1.010 45 A HN 0.620 nan 8.150 nan 0.000 0.506 56 A N 2.515 125.352 122.820 0.027 0.000 2.511 56 A HA 0.607 4.927 4.320 -0.000 0.000 0.242 56 A C -0.024 177.608 177.584 0.079 0.000 1.069 56 A CA 0.033 52.108 52.037 0.063 0.000 0.763 56 A CB -0.010 19.027 19.000 0.062 0.000 1.001 56 A HN 0.487 nan 8.150 nan 0.000 0.498 57 L N 4.763 126.042 121.223 0.092 0.000 2.490 57 L HA 0.230 4.570 4.340 -0.000 0.000 0.274 57 L C -1.535 175.397 176.870 0.102 0.000 1.201 57 L CA -1.148 53.749 54.840 0.095 0.000 0.869 57 L CB -0.197 41.913 42.059 0.085 0.000 1.123 57 L HN 0.528 nan 8.230 nan 0.000 0.484 58 P HA 0.146 nan 4.420 nan 0.000 0.277 58 P C -0.899 176.415 177.300 0.023 0.000 1.240 58 P CA -0.535 62.599 63.100 0.057 0.000 0.798 58 P CB 1.312 33.023 31.700 0.019 0.000 0.979 59 L N 3.196 124.397 121.223 -0.036 0.000 2.305 59 L HA 0.364 4.704 4.340 -0.000 0.000 0.284 59 L C -0.035 176.734 176.870 -0.169 0.000 1.013 59 L CA -0.486 54.294 54.840 -0.100 0.000 0.819 59 L CB 0.964 42.942 42.059 -0.136 0.000 1.227 59 L HN 0.560 nan 8.230 nan 0.000 0.417 60 N N 4.621 123.191 118.700 -0.216 0.000 2.629 60 N HA 0.476 5.216 4.740 -0.000 0.000 0.279 60 N C -1.160 174.161 175.510 -0.315 0.000 1.344 60 N CA -0.825 52.063 53.050 -0.270 0.000 0.789 60 N CB 1.203 39.511 38.487 -0.297 0.000 1.508 60 N HN 0.191 nan 8.380 nan 0.000 0.516 61 I N 1.422 121.807 120.570 -0.308 0.000 2.325 61 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 61 I C 0.612 176.615 176.117 -0.191 0.000 1.019 61 I CA -0.011 61.089 61.300 -0.334 0.000 1.302 61 I CB -0.336 37.481 38.000 -0.306 0.000 1.401 61 I HN 0.840 nan 8.210 nan 0.000 0.485 62 N N 6.174 124.769 118.700 -0.176 0.000 2.707 62 N HA -0.284 4.456 4.740 -0.000 0.000 0.253 62 N C 0.572 176.094 175.510 0.020 0.000 0.998 62 N CA 0.995 54.012 53.050 -0.055 0.000 0.751 62 N CB -0.952 37.577 38.487 0.069 0.000 0.920 62 N HN 0.750 nan 8.380 nan 0.000 0.539 63 H N -3.004 116.077 119.070 0.017 0.000 3.211 63 H HA -0.211 4.345 4.556 -0.000 0.000 0.240 63 H C -0.332 174.961 175.328 -0.058 0.000 1.148 63 H CA 1.339 57.409 56.048 0.037 0.000 1.160 63 H CB -1.433 28.423 29.762 0.158 0.000 1.232 63 H HN 0.567 nan 8.280 nan 0.000 0.321 64 D N 1.969 122.358 120.400 -0.018 0.000 2.365 64 D HA 0.043 4.682 4.640 -0.000 0.000 0.237 64 D C 0.823 177.057 176.300 -0.111 0.000 1.190 64 D CA -0.140 53.839 54.000 -0.036 0.000 0.867 64 D CB 0.586 41.372 40.800 -0.024 0.000 1.050 64 D HN 0.247 nan 8.370 nan 0.000 0.491 65 D N 1.623 121.960 120.400 -0.105 0.000 2.384 65 D HA -0.169 4.471 4.640 -0.000 0.000 0.222 65 D C 1.581 177.810 176.300 -0.118 0.000 0.976 65 D CA 0.689 54.612 54.000 -0.129 0.000 0.915 65 D CB -0.511 40.239 40.800 -0.084 0.000 0.896 65 D HN 0.441 nan 8.370 nan 0.000 0.523 66 T N -3.540 110.940 114.554 -0.123 0.000 3.086 66 T HA 0.448 4.797 4.350 -0.000 0.000 0.250 66 T C 1.081 175.614 174.700 -0.279 0.000 1.074 66 T CA -0.007 61.989 62.100 -0.172 0.000 0.988 66 T CB 0.084 68.856 68.868 -0.159 0.000 0.988 66 T HN 0.150 nan 8.240 nan 0.000 0.530 67 A N 1.188 123.897 122.820 -0.186 0.000 3.041 67 A HA 0.666 4.986 4.320 -0.000 0.000 0.307 67 A C 0.072 177.666 177.584 0.017 0.000 1.116 67 A CA -0.497 51.483 52.037 -0.095 0.000 1.001 67 A CB 0.053 19.054 19.000 0.002 0.000 1.112 67 A HN 0.354 nan 8.150 nan 0.000 0.556 68 V N 1.253 121.171 119.914 0.007 0.000 2.488 68 V HA 0.144 4.264 4.120 -0.000 0.000 0.277 68 V C 1.354 177.466 176.094 0.029 0.000 1.046 68 V CA 0.677 62.958 62.300 -0.032 0.000 0.986 68 V CB 1.311 33.113 31.823 -0.036 0.000 0.989 68 V HN 0.674 nan 8.190 nan 0.000 0.475 69 V N 1.780 121.591 119.914 -0.171 0.000 3.477 69 V HA 0.807 4.927 4.120 -0.000 0.000 0.297 69 V C 0.630 176.638 176.094 -0.144 0.000 1.433 69 V CA 0.859 62.988 62.300 -0.286 0.000 1.052 69 V CB -0.046 31.276 31.823 -0.836 0.000 0.895 69 V HN 1.007 nan 8.190 nan 0.000 0.438 70 G N 0.259 109.005 108.800 -0.090 0.000 2.435 70 G HA2 0.478 4.438 3.960 -0.000 0.000 0.228 70 G HA3 0.478 4.438 3.960 -0.000 0.000 0.228 70 G C -1.273 173.651 174.900 0.040 0.000 1.198 70 G CA -0.010 45.075 45.100 -0.023 0.000 0.948 70 G HN 0.957 nan 8.290 nan 0.000 0.487 71 H N -1.654 117.370 119.070 -0.077 0.000 2.990 71 H HA 0.711 5.267 4.556 -0.000 0.000 0.343 71 H C -1.487 173.811 175.328 -0.050 0.000 1.270 71 H CA -0.819 55.200 56.048 -0.049 0.000 1.118 71 H CB 1.247 30.995 29.762 -0.024 0.000 1.861 71 H HN 0.529 nan 8.280 nan 0.000 0.544 72 V N 1.382 121.289 119.914 -0.011 0.000 2.461 72 V HA 0.323 4.443 4.120 -0.000 0.000 0.275 72 V C 1.235 177.369 176.094 0.068 0.000 1.047 72 V CA 0.389 62.653 62.300 -0.060 0.000 0.955 72 V CB 0.587 32.394 31.823 -0.026 0.000 0.988 72 V HN 0.991 nan 8.190 nan 0.000 0.471 73 A N 4.188 127.019 122.820 0.019 0.000 2.095 73 A HA 0.749 5.069 4.320 -0.000 0.000 0.212 73 A C 0.929 178.640 177.584 0.211 0.000 1.162 73 A CA 0.810 52.971 52.037 0.206 0.000 0.753 73 A CB 0.196 19.352 19.000 0.260 0.000 0.840 73 A HN 1.247 nan 8.150 nan 0.000 0.468 74 A N -1.174 121.725 122.820 0.132 0.000 2.577 74 A HA 0.690 5.010 4.320 -0.000 0.000 0.297 74 A C -1.044 176.560 177.584 0.034 0.000 1.060 74 A CA -0.209 51.900 52.037 0.121 0.000 0.697 74 A CB 0.753 19.888 19.000 0.224 0.000 1.281 74 A HN 0.242 nan 8.150 nan 0.000 0.402 75 M N 1.253 120.858 119.600 0.009 0.000 2.393 75 M HA 0.655 5.135 4.480 -0.000 0.000 0.299 75 M C -1.129 175.172 176.300 0.001 0.000 1.103 75 M CA -0.351 54.915 55.300 -0.056 0.000 0.910 75 M CB 2.381 34.881 32.600 -0.166 0.000 1.659 75 M HN 0.835 nan 8.290 nan 0.000 0.445 76 Q N 1.536 121.347 119.800 0.018 0.000 2.295 76 Q HA 0.441 4.780 4.340 -0.000 0.000 0.268 76 Q C -1.653 174.391 176.000 0.074 0.000 1.010 76 Q CA -0.328 55.506 55.803 0.051 0.000 0.856 76 Q CB 2.483 31.247 28.738 0.043 0.000 1.349 76 Q HN 0.624 nan 8.270 nan 0.000 0.412 77 S N 2.831 118.600 115.700 0.116 0.000 2.489 77 S HA 0.737 5.207 4.470 -0.000 0.000 0.277 77 S C -0.281 174.423 174.600 0.173 0.000 1.230 77 S CA -0.024 58.291 58.200 0.192 0.000 1.053 77 S CB 0.014 63.364 63.200 0.249 0.000 0.955 77 S HN 0.665 nan 8.310 nan 0.000 0.488 78 V N 4.027 124.063 119.914 0.203 0.000 3.164 78 V HA 0.644 4.764 4.120 -0.000 0.000 0.313 78 V C 1.564 177.805 176.094 0.244 0.000 1.188 78 V CA -1.028 61.373 62.300 0.168 0.000 1.058 78 V CB 1.225 33.104 31.823 0.094 0.000 1.110 78 V HN 0.908 nan 8.190 nan 0.000 0.453 79 R N -0.222 120.383 120.500 0.175 0.000 2.140 79 R HA -0.207 4.133 4.340 -0.000 0.000 0.250 79 R C 1.314 177.747 176.300 0.223 0.000 1.150 79 R CA 2.796 58.999 56.100 0.172 0.000 0.966 79 R CB -0.320 30.042 30.300 0.104 0.000 0.869 79 R HN 0.935 nan 8.270 nan 0.000 0.445 80 D N -1.355 119.154 120.400 0.181 0.000 2.367 80 D HA 0.197 4.837 4.640 -0.000 0.000 0.207 80 D C 0.745 176.950 176.300 -0.158 0.000 1.034 80 D CA 1.025 55.057 54.000 0.053 0.000 0.861 80 D CB 1.090 41.850 40.800 -0.067 0.000 0.943 80 D HN 0.488 nan 8.370 nan 0.000 0.515 81 G N 0.080 108.770 108.800 -0.184 0.000 2.333 81 G HA2 0.229 4.188 3.960 -0.000 0.000 0.288 81 G HA3 0.229 4.188 3.960 -0.000 0.000 0.288 81 G C -2.086 172.666 174.900 -0.248 0.000 1.286 81 G CA -0.930 43.655 45.100 -0.858 0.000 0.865 81 G HN 0.059 nan 8.290 nan 0.000 0.506 82 L N 0.908 122.029 121.223 -0.170 0.000 2.257 82 L HA 0.827 5.167 4.340 -0.000 0.000 0.290 82 L C -0.886 175.988 176.870 0.008 0.000 1.044 82 L CA -0.978 53.875 54.840 0.022 0.000 0.810 82 L CB 0.428 42.516 42.059 0.047 0.000 1.193 82 L HN 0.508 nan 8.230 nan 0.000 0.425 83 F N 6.078 125.867 119.950 -0.269 0.000 2.450 83 F HA 0.679 5.206 4.527 -0.000 0.000 0.332 83 F C -0.084 175.495 175.800 -0.367 0.000 1.093 83 F CA -0.559 57.111 58.000 -0.549 0.000 1.003 83 F CB 1.172 39.629 39.000 -0.904 0.000 1.151 83 F HN 0.791 nan 8.300 nan 0.000 0.474 84 C N 7.068 125.764 119.300 -1.006 0.000 2.994 84 C HA 0.824 5.284 4.460 -0.000 0.000 0.304 84 C C -2.044 172.560 174.990 -0.642 0.000 1.273 84 C CA -1.007 57.681 59.018 -0.551 0.000 1.537 84 C CB 1.405 28.918 27.740 -0.378 0.000 2.001 84 C HN 0.960 nan 8.230 nan 0.000 0.471 85 L N 2.900 123.981 121.223 -0.236 0.000 2.406 85 L HA 0.791 5.131 4.340 -0.000 0.000 0.272 85 L C 0.055 176.861 176.870 -0.106 0.000 0.980 85 L CA 0.482 55.245 54.840 -0.129 0.000 0.831 85 L CB 1.162 43.261 42.059 0.067 0.000 1.253 85 L HN 1.267 nan 8.230 nan 0.000 0.406 86 G N 2.845 111.548 108.800 -0.162 0.000 2.685 86 G HA2 0.597 4.557 3.960 -0.000 0.000 0.298 86 G HA3 0.597 4.557 3.960 -0.000 0.000 0.298 86 G C -1.599 173.100 174.900 -0.336 0.000 1.277 86 G CA -0.437 44.519 45.100 -0.240 0.000 0.986 86 G HN 0.658 nan 8.290 nan 0.000 0.487 87 C N 0.650 119.627 119.300 -0.538 0.000 2.505 87 C HA 0.560 5.020 4.460 -0.000 0.000 0.342 87 C C -0.337 174.407 174.990 -0.410 0.000 1.121 87 C CA -0.504 58.110 59.018 -0.674 0.000 1.306 87 C CB 0.202 27.377 27.740 -0.942 0.000 1.897 87 C HN 0.533 nan 8.230 nan 0.000 0.446 88 V N 6.842 126.609 119.914 -0.245 0.000 2.405 88 V HA 0.281 4.401 4.120 -0.000 0.000 0.264 88 V C 1.406 177.457 176.094 -0.072 0.000 1.048 88 V CA 0.886 63.131 62.300 -0.091 0.000 0.966 88 V CB 0.865 32.733 31.823 0.074 0.000 1.015 88 V HN 1.017 nan 8.190 nan 0.000 0.477 89 T N -0.213 114.317 114.554 -0.040 0.000 2.975 89 T HA 0.086 4.436 4.350 -0.000 0.000 0.257 89 T C 1.002 175.717 174.700 0.025 0.000 1.003 89 T CA 0.368 62.465 62.100 -0.004 0.000 0.932 89 T CB 0.296 69.183 68.868 0.031 0.000 1.087 89 T HN 0.503 nan 8.240 nan 0.000 0.512 90 S N 3.336 119.055 115.700 0.033 0.000 2.509 90 S HA 0.179 4.649 4.470 -0.000 0.000 0.287 90 S C -1.477 173.146 174.600 0.039 0.000 1.248 90 S CA -1.056 57.172 58.200 0.046 0.000 1.089 90 S CB 0.748 63.966 63.200 0.030 0.000 0.900 90 S HN 0.111 nan 8.310 nan 0.000 0.496 91 P HA -0.054 nan 4.420 nan 0.000 0.216 91 P C 1.379 178.670 177.300 -0.015 0.000 1.153 91 P CA 1.066 64.168 63.100 0.004 0.000 0.848 91 P CB 0.134 31.843 31.700 0.014 0.000 0.787 92 R N -1.687 118.829 120.500 0.027 0.000 2.083 92 R HA -0.148 4.191 4.340 -0.000 0.000 0.237 92 R C 2.254 178.493 176.300 -0.102 0.000 1.137 92 R CA 1.434 57.558 56.100 0.040 0.000 0.951 92 R CB -1.099 29.334 30.300 0.222 0.000 0.851 92 R HN 0.184 nan 8.270 nan 0.000 0.434 93 F N 1.397 121.058 119.950 -0.481 0.000 2.134 93 F HA -0.124 4.402 4.527 -0.000 0.000 0.299 93 F C 1.814 177.402 175.800 -0.353 0.000 1.097 93 F CA 1.369 58.925 58.000 -0.740 0.000 1.264 93 F CB -0.230 38.197 39.000 -0.955 0.000 1.001 93 F HN -0.092 nan 8.300 nan 0.000 0.479 94 L N -0.025 121.024 121.223 -0.291 0.000 2.083 94 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 94 L C 2.447 179.131 176.870 -0.310 0.000 1.083 94 L CA 1.682 56.331 54.840 -0.318 0.000 0.752 94 L CB -0.775 41.209 42.059 -0.125 0.000 0.899 94 L HN 0.158 nan 8.230 nan 0.000 0.433 95 E N 1.006 121.072 120.200 -0.223 0.000 2.077 95 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 95 E C 2.056 178.510 176.600 -0.243 0.000 0.989 95 E CA 1.371 57.659 56.400 -0.187 0.000 0.800 95 E CB -0.187 29.445 29.700 -0.114 0.000 0.746 95 E HN 0.411 nan 8.360 nan 0.000 0.452 96 I N -0.395 120.005 120.570 -0.285 0.000 2.179 96 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 96 I C 2.222 178.079 176.117 -0.432 0.000 1.088 96 I CA 0.886 62.006 61.300 -0.300 0.000 1.357 96 I CB -0.287 37.566 38.000 -0.246 0.000 1.051 96 I HN 0.034 nan 8.210 nan 0.000 0.409 97 V N 0.839 120.404 119.914 -0.582 0.000 2.343 97 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 97 V C 2.635 178.400 176.094 -0.548 0.000 1.051 97 V CA 1.953 63.857 62.300 -0.660 0.000 1.036 97 V CB -0.832 30.610 31.823 -0.634 0.000 0.654 97 V HN 0.420 nan 8.190 nan 0.000 0.451 98 R N 0.028 120.298 120.500 -0.384 0.000 2.094 98 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 98 R C 2.607 178.735 176.300 -0.287 0.000 1.137 98 R CA 1.842 57.772 56.100 -0.283 0.000 0.943 98 R CB -0.246 29.929 30.300 -0.208 0.000 0.850 98 R HN 0.391 nan 8.270 nan 0.000 0.433 99 R N -0.210 120.123 120.500 -0.280 0.000 2.091 99 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 99 R C 2.279 178.402 176.300 -0.295 0.000 1.136 99 R CA 1.477 57.431 56.100 -0.243 0.000 0.959 99 R CB -0.450 29.726 30.300 -0.207 0.000 0.856 99 R HN 0.337 nan 8.270 nan 0.000 0.437 100 A N 1.265 123.818 122.820 -0.445 0.000 1.898 100 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 100 A C 2.305 179.576 177.584 -0.522 0.000 1.181 100 A CA 1.818 53.533 52.037 -0.536 0.000 0.620 100 A CB -0.567 17.916 19.000 -0.862 0.000 0.819 100 A HN 0.465 nan 8.150 nan 0.000 0.442 101 S N 0.060 115.402 115.700 -0.597 0.000 2.402 101 S HA -0.212 4.258 4.470 -0.000 0.000 0.233 101 S C 1.483 175.989 174.600 -0.156 0.000 1.030 101 S CA 1.486 59.508 58.200 -0.297 0.000 1.003 101 S CB -0.474 62.598 63.200 -0.212 0.000 0.813 101 S HN 0.539 nan 8.310 nan 0.000 0.477 102 E N 1.264 121.361 120.200 -0.172 0.000 2.333 102 E HA -0.006 4.344 4.350 -0.000 0.000 0.198 102 E C 0.718 177.267 176.600 -0.086 0.000 1.007 102 E CA 0.754 57.087 56.400 -0.112 0.000 0.845 102 E CB -0.047 29.585 29.700 -0.112 0.000 0.766 102 E HN 0.542 nan 8.360 nan 0.000 0.507 103 K N 0.301 120.642 120.400 -0.098 0.000 2.618 103 K HA 0.159 4.479 4.320 -0.000 0.000 0.207 103 K C 0.058 176.644 176.600 -0.024 0.000 1.058 103 K CA -0.118 56.133 56.287 -0.060 0.000 1.086 103 K CB 0.885 33.343 32.500 -0.070 0.000 0.827 103 K HN -0.146 nan 8.250 nan 0.000 0.481 104 S N 1.073 116.771 115.700 -0.004 0.000 2.456 104 S HA 0.148 4.618 4.470 -0.000 0.000 0.316 104 S C 0.996 175.609 174.600 0.022 0.000 1.089 104 S CA -0.543 57.682 58.200 0.042 0.000 1.101 104 S CB 1.670 64.946 63.200 0.127 0.000 0.995 104 S HN 0.313 nan 8.310 nan 0.000 0.468 105 E N 3.717 123.926 120.200 0.015 0.000 2.106 105 E HA -0.145 4.204 4.350 -0.000 0.000 0.192 105 E C 1.626 178.232 176.600 0.009 0.000 0.984 105 E CA 1.015 57.419 56.400 0.007 0.000 0.806 105 E CB -0.068 29.634 29.700 0.003 0.000 0.750 105 E HN 0.721 nan 8.360 nan 0.000 0.458 106 L N 0.832 122.061 121.223 0.010 0.000 2.012 106 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 106 L C 2.359 179.238 176.870 0.015 0.000 1.073 106 L CA 1.450 56.294 54.840 0.005 0.000 0.748 106 L CB -0.638 41.414 42.059 -0.011 0.000 0.891 106 L HN 0.010 nan 8.230 nan 0.000 0.431 107 V N -1.136 118.794 119.914 0.028 0.000 2.407 107 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 107 V C 2.642 178.746 176.094 0.017 0.000 1.055 107 V CA 1.814 64.132 62.300 0.030 0.000 1.049 107 V CB -0.735 31.116 31.823 0.046 0.000 0.662 107 V HN 0.493 nan 8.190 nan 0.000 0.455 108 S N -0.762 114.944 115.700 0.010 0.000 2.400 108 S HA -0.178 4.292 4.470 -0.000 0.000 0.232 108 S C 2.070 176.675 174.600 0.008 0.000 1.025 108 S CA 1.270 59.472 58.200 0.003 0.000 0.993 108 S CB -0.310 62.889 63.200 -0.002 0.000 0.808 108 S HN 0.515 nan 8.310 nan 0.000 0.478 109 R N 0.565 121.072 120.500 0.011 0.000 2.237 109 R HA 0.076 4.416 4.340 -0.000 0.000 0.219 109 R C 1.340 177.653 176.300 0.022 0.000 1.080 109 R CA 0.499 56.607 56.100 0.013 0.000 0.995 109 R CB -0.465 29.842 30.300 0.011 0.000 0.875 109 R HN 0.461 nan 8.270 nan 0.000 0.462 110 G N 1.102 109.921 108.800 0.032 0.000 2.855 110 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.352 110 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.352 110 G C -2.522 172.423 174.900 0.074 0.000 1.415 110 G CA -0.681 44.450 45.100 0.052 0.000 0.871 110 G HN 0.094 nan 8.290 nan 0.000 0.543 111 P HA 0.545 nan 4.420 nan 0.000 0.282 111 P C 0.869 178.187 177.300 0.031 0.000 1.287 111 P CA 0.232 63.396 63.100 0.107 0.000 0.792 111 P CB 0.824 32.635 31.700 0.184 0.000 1.163 112 V N -3.442 116.467 119.914 -0.008 0.000 3.596 112 V HA 0.263 4.383 4.120 -0.000 0.000 0.288 112 V C 1.722 177.800 176.094 -0.027 0.000 1.021 112 V CA 0.343 62.633 62.300 -0.016 0.000 1.020 112 V CB -0.654 31.157 31.823 -0.021 0.000 1.243 112 V HN 0.831 nan 8.190 nan 0.000 0.433 113 S N 1.330 117.018 115.700 -0.019 0.000 3.746 113 S HA -0.224 4.246 4.470 -0.000 0.000 0.538 113 S C -0.258 174.331 174.600 -0.017 0.000 0.922 113 S CA 2.678 60.868 58.200 -0.016 0.000 3.394 113 S CB -1.908 61.282 63.200 -0.016 0.000 2.350 113 S HN 1.152 nan 8.310 nan 0.000 0.497 114 P HA 0.407 nan 4.420 nan 0.000 0.290 114 P C -0.439 176.840 177.300 -0.035 0.000 1.519 114 P CA -0.058 63.031 63.100 -0.019 0.000 1.189 114 P CB -0.123 31.571 31.700 -0.009 0.000 1.569 115 L N 1.304 122.488 121.223 -0.065 0.000 2.426 115 L HA 0.166 4.506 4.340 -0.000 0.000 0.271 115 L C 1.126 177.986 176.870 -0.017 0.000 1.169 115 L CA -0.370 54.404 54.840 -0.111 0.000 0.836 115 L CB 0.547 42.420 42.059 -0.310 0.000 1.112 115 L HN 0.120 nan 8.230 nan 0.000 0.465 116 Q N 4.149 123.961 119.800 0.020 0.000 2.293 116 Q HA 0.394 4.734 4.340 -0.000 0.000 0.251 116 Q C -2.475 173.612 176.000 0.144 0.000 0.930 116 Q CA -1.947 53.888 55.803 0.053 0.000 0.893 116 Q CB 0.584 29.332 28.738 0.016 0.000 1.215 116 Q HN 0.297 nan 8.270 nan 0.000 0.425 117 P HA -0.018 nan 4.420 nan 0.000 0.269 117 P C -0.936 176.365 177.300 0.002 0.000 1.209 117 P CA 0.280 63.432 63.100 0.088 0.000 0.776 117 P CB 0.557 32.278 31.700 0.036 0.000 0.876 118 D N 2.217 122.556 120.400 -0.102 0.000 2.472 118 D HA 0.076 4.715 4.640 -0.000 0.000 0.248 118 D C 0.893 177.059 176.300 -0.224 0.000 1.271 118 D CA -0.392 53.470 54.000 -0.230 0.000 0.888 118 D CB 0.599 41.125 40.800 -0.456 0.000 1.337 118 D HN 0.111 nan 8.370 nan 0.000 0.526 119 K N 0.189 120.512 120.400 -0.129 0.000 2.032 119 K HA -0.167 4.152 4.320 -0.000 0.000 0.218 119 K C 1.855 178.394 176.600 -0.101 0.000 1.054 119 K CA 1.517 57.746 56.287 -0.098 0.000 0.941 119 K CB 0.100 32.545 32.500 -0.090 0.000 0.720 119 K HN 0.192 nan 8.250 nan 0.000 0.449 120 V N 0.994 120.828 119.914 -0.132 0.000 2.255 120 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 120 V C 2.326 178.346 176.094 -0.123 0.000 1.051 120 V CA 1.734 63.957 62.300 -0.128 0.000 1.018 120 V CB -0.346 31.392 31.823 -0.142 0.000 0.641 120 V HN 0.146 nan 8.190 nan 0.000 0.445 121 V N -0.295 119.503 119.914 -0.194 0.000 2.332 121 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 121 V C 2.401 178.347 176.094 -0.247 0.000 1.055 121 V CA 2.217 64.374 62.300 -0.239 0.000 1.038 121 V CB -0.651 30.922 31.823 -0.416 0.000 0.651 121 V HN 0.639 nan 8.190 nan 0.000 0.450 122 E N -0.854 119.204 120.200 -0.237 0.000 2.072 122 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 122 E C 2.046 178.590 176.600 -0.092 0.000 0.985 122 E CA 1.410 57.742 56.400 -0.112 0.000 0.801 122 E CB -0.214 29.456 29.700 -0.049 0.000 0.750 122 E HN 0.619 nan 8.360 nan 0.000 0.452 123 F N 1.482 121.310 119.950 -0.203 0.000 2.134 123 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 123 F C 1.892 177.521 175.800 -0.285 0.000 1.097 123 F CA 1.220 59.090 58.000 -0.216 0.000 1.264 123 F CB -0.050 38.820 39.000 -0.215 0.000 1.001 123 F HN -0.085 nan 8.300 nan 0.000 0.479 124 L N -0.910 120.160 121.223 -0.255 0.000 2.083 124 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 124 L C 2.529 178.982 176.870 -0.696 0.000 1.083 124 L CA 1.358 55.900 54.840 -0.496 0.000 0.752 124 L CB -0.984 40.662 42.059 -0.689 0.000 0.899 124 L HN 0.044 nan 8.230 nan 0.000 0.433 125 S N 0.046 115.461 115.700 -0.475 0.000 2.368 125 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 125 S C 1.984 176.508 174.600 -0.126 0.000 1.030 125 S CA 1.337 59.465 58.200 -0.119 0.000 0.999 125 S CB -0.530 62.721 63.200 0.085 0.000 0.844 125 S HN 0.617 nan 8.310 nan 0.000 0.459 126 G N 0.879 109.521 108.800 -0.264 0.000 2.404 126 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.214 126 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.214 126 G C 1.591 176.239 174.900 -0.419 0.000 1.189 126 G CA 0.913 45.839 45.100 -0.290 0.000 0.789 126 G HN 0.519 nan 8.290 nan 0.000 0.533 127 S N -0.220 115.019 115.700 -0.770 0.000 2.355 127 S HA -0.002 4.468 4.470 -0.000 0.000 0.222 127 S C 0.638 174.758 174.600 -0.800 0.000 1.031 127 S CA 0.731 58.340 58.200 -0.984 0.000 0.993 127 S CB -0.270 61.928 63.200 -1.671 0.000 0.859 127 S HN 0.480 nan 8.310 nan 0.000 0.453 128 Y N 0.272 120.500 120.300 -0.120 0.000 2.635 128 Y HA 0.574 5.124 4.550 -0.000 0.000 0.373 128 Y C 1.059 177.059 175.900 0.167 0.000 1.000 128 Y CA -0.683 57.441 58.100 0.040 0.000 1.219 128 Y CB 0.029 38.550 38.460 0.102 0.000 1.294 128 Y HN 0.169 nan 8.280 nan 0.000 0.612 129 A N 0.623 123.549 122.820 0.178 0.000 2.216 129 A HA 0.253 4.573 4.320 -0.000 0.000 0.214 129 A C 1.324 179.027 177.584 0.198 0.000 1.160 129 A CA 1.026 53.181 52.037 0.198 0.000 0.725 129 A CB -0.371 18.685 19.000 0.094 0.000 0.784 129 A HN 0.626 nan 8.150 nan 0.000 0.472 130 G N -1.597 107.321 108.800 0.195 0.000 2.569 130 G HA2 0.551 4.510 3.960 -0.000 0.000 0.300 130 G HA3 0.551 4.510 3.960 -0.000 0.000 0.300 130 G C -1.439 173.530 174.900 0.116 0.000 1.269 130 G CA -0.475 44.712 45.100 0.145 0.000 0.959 130 G HN 0.028 nan 8.290 nan 0.000 0.478 131 L N 0.378 121.644 121.223 0.072 0.000 2.346 131 L HA 0.790 5.129 4.340 -0.000 0.000 0.274 131 L C 0.154 177.053 176.870 0.049 0.000 1.007 131 L CA -0.910 53.943 54.840 0.021 0.000 0.818 131 L CB 2.027 44.062 42.059 -0.039 0.000 1.284 131 L HN 0.514 nan 8.230 nan 0.000 0.424 132 S N 3.005 118.731 115.700 0.042 0.000 2.736 132 S HA 0.575 5.044 4.470 -0.000 0.000 0.285 132 S C -1.130 173.560 174.600 0.149 0.000 1.163 132 S CA -0.536 57.741 58.200 0.128 0.000 1.025 132 S CB 0.715 64.052 63.200 0.229 0.000 1.030 132 S HN 0.491 nan 8.310 nan 0.000 0.486 133 L N 4.490 125.802 121.223 0.147 0.000 2.395 133 L HA 0.709 5.049 4.340 -0.000 0.000 0.269 133 L C 0.032 176.999 176.870 0.161 0.000 1.133 133 L CA 0.550 55.472 54.840 0.137 0.000 0.812 133 L CB 1.627 43.771 42.059 0.142 0.000 1.125 133 L HN 0.619 nan 8.230 nan 0.000 0.452 134 S N 2.742 118.461 115.700 0.033 0.000 2.594 134 S HA 0.773 5.243 4.470 -0.000 0.000 0.322 134 S C -0.769 173.778 174.600 -0.088 0.000 1.085 134 S CA -0.176 57.937 58.200 -0.145 0.000 1.116 134 S CB 0.038 62.812 63.200 -0.710 0.000 0.979 134 S HN 0.941 nan 8.310 nan 0.000 0.465 135 S N 3.765 119.450 115.700 -0.025 0.000 2.661 135 S HA 0.686 5.156 4.470 -0.000 0.000 0.285 135 S C -0.474 174.052 174.600 -0.125 0.000 1.138 135 S CA -1.366 56.797 58.200 -0.061 0.000 0.855 135 S CB 0.908 64.172 63.200 0.106 0.000 1.136 135 S HN 0.931 nan 8.310 nan 0.000 0.484 136 R N 0.493 120.814 120.500 -0.298 0.000 2.623 136 R HA 0.330 4.670 4.340 -0.000 0.000 0.271 136 R C 0.210 176.487 176.300 -0.038 0.000 1.043 136 R CA -0.565 55.398 56.100 -0.229 0.000 1.083 136 R CB 0.323 30.385 30.300 -0.397 0.000 0.974 136 R HN 0.712 nan 8.270 nan 0.000 0.436 137 R N 1.806 122.301 120.500 -0.008 0.000 2.734 137 R HA -0.008 4.332 4.340 -0.000 0.000 0.266 137 R C -0.368 175.997 176.300 0.109 0.000 1.044 137 R CA -0.025 56.104 56.100 0.049 0.000 1.128 137 R CB 0.488 30.800 30.300 0.019 0.000 1.010 137 R HN 0.861 nan 8.270 nan 0.000 0.461 138 C N 2.357 121.729 119.300 0.120 0.000 2.884 138 C HA 0.214 4.674 4.460 -0.000 0.000 0.287 138 C C 0.135 175.168 174.990 0.071 0.000 1.310 138 C CA -0.401 58.692 59.018 0.125 0.000 1.725 138 C CB -1.089 26.713 27.740 0.104 0.000 2.060 138 C HN 0.782 nan 8.230 nan 0.000 0.618 154 P HA 0.170 nan 4.420 nan 0.000 0.217 154 P C -0.033 176.746 177.300 -0.868 0.000 1.151 154 P CA 0.498 62.900 63.100 -1.162 0.000 0.828 154 P CB -0.007 30.377 31.700 -2.193 0.000 0.788 155 F N 0.008 119.793 119.950 -0.274 0.000 2.424 155 F HA 0.217 4.744 4.527 -0.000 0.000 0.356 155 F C 1.615 177.346 175.800 -0.115 0.000 1.110 155 F CA -0.251 57.669 58.000 -0.133 0.000 1.161 155 F CB 0.627 39.611 39.000 -0.028 0.000 1.115 155 F HN -0.305 nan 8.300 nan 0.000 0.507 156 K N 2.340 122.758 120.400 0.030 0.000 2.108 156 K HA 0.104 4.423 4.320 -0.000 0.000 0.204 156 K C 0.516 177.168 176.600 0.088 0.000 1.036 156 K CA 0.977 57.264 56.287 -0.000 0.000 0.965 156 K CB -0.067 32.376 32.500 -0.095 0.000 0.804 156 K HN 0.833 nan 8.250 nan 0.000 0.454 157 H N -2.848 116.284 119.070 0.103 0.000 2.917 157 H HA 0.400 4.956 4.556 -0.000 0.000 0.299 157 H C -1.317 174.045 175.328 0.056 0.000 1.418 157 H CA -0.863 55.224 56.048 0.065 0.000 1.138 157 H CB 0.804 30.592 29.762 0.043 0.000 1.830 157 H HN -0.236 nan 8.280 nan 0.000 0.514 158 V N 0.493 120.532 119.914 0.208 0.000 2.555 158 V HA 0.684 4.804 4.120 -0.000 0.000 0.302 158 V C -0.043 176.074 176.094 0.040 0.000 1.038 158 V CA -0.287 62.061 62.300 0.079 0.000 0.887 158 V CB 1.215 33.019 31.823 -0.032 0.000 0.991 158 V HN 0.997 nan 8.190 nan 0.000 0.434 159 A N 5.167 127.934 122.820 -0.088 0.000 2.342 159 A HA 0.861 5.181 4.320 -0.000 0.000 0.323 159 A C -0.886 176.594 177.584 -0.173 0.000 1.125 159 A CA -0.624 51.257 52.037 -0.260 0.000 0.785 159 A CB 0.967 19.525 19.000 -0.737 0.000 1.221 159 A HN 0.790 nan 8.150 nan 0.000 0.463 160 L N 2.019 123.136 121.223 -0.176 0.000 2.305 160 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 160 L C 0.107 176.954 176.870 -0.038 0.000 1.085 160 L CA -0.401 54.400 54.840 -0.065 0.000 0.813 160 L CB 0.569 42.567 42.059 -0.101 0.000 1.157 160 L HN 0.962 nan 8.230 nan 0.000 0.436 161 C N -0.193 119.191 119.300 0.140 0.000 3.323 161 C HA 0.461 4.921 4.460 -0.000 0.000 0.324 161 C C 1.593 176.738 174.990 0.259 0.000 1.428 161 C CA -0.192 58.950 59.018 0.207 0.000 1.368 161 C CB 1.368 29.183 27.740 0.125 0.000 1.731 161 C HN 0.862 nan 8.230 nan 0.000 0.455 162 S N 0.504 116.328 115.700 0.207 0.000 2.382 162 S HA 0.126 4.596 4.470 -0.000 0.000 0.228 162 S C 0.561 175.219 174.600 0.097 0.000 1.027 162 S CA 1.564 59.834 58.200 0.116 0.000 0.991 162 S CB -1.043 62.202 63.200 0.075 0.000 0.823 162 S HN 2.356 nan 8.310 nan 0.000 0.469 163 V N -3.064 116.915 119.914 0.109 0.000 3.023 163 V HA 0.813 4.933 4.120 -0.000 0.000 0.294 163 V C -0.080 176.079 176.094 0.108 0.000 1.324 163 V CA -0.711 61.648 62.300 0.099 0.000 0.979 163 V CB 1.014 32.884 31.823 0.078 0.000 1.093 163 V HN 0.347 nan 8.190 nan 0.000 0.434 164 G N 1.479 110.344 108.800 0.108 0.000 2.504 164 G HA2 0.524 4.484 3.960 -0.000 0.000 0.288 164 G HA3 0.524 4.484 3.960 -0.000 0.000 0.288 164 G C 0.228 175.188 174.900 0.100 0.000 1.182 164 G CA -0.714 44.453 45.100 0.112 0.000 0.894 164 G HN 0.889 nan 8.290 nan 0.000 0.521 165 R N -0.512 120.049 120.500 0.101 0.000 2.161 165 R HA 0.042 4.382 4.340 -0.000 0.000 0.213 165 R C 0.765 177.110 176.300 0.075 0.000 1.055 165 R CA 0.427 56.575 56.100 0.080 0.000 0.996 165 R CB 0.087 30.433 30.300 0.075 0.000 0.901 165 R HN 0.394 nan 8.270 nan 0.000 0.456 166 R N 1.588 122.140 120.500 0.087 0.000 2.357 166 R HA 0.205 4.545 4.340 -0.000 0.000 0.296 166 R C -0.044 176.313 176.300 0.096 0.000 1.052 166 R CA -0.517 55.634 56.100 0.085 0.000 0.988 166 R CB 0.981 31.334 30.300 0.089 0.000 1.025 166 R HN -0.074 nan 8.270 nan 0.000 0.469 167 R N 0.547 121.111 120.500 0.107 0.000 2.539 167 R HA 0.146 4.486 4.340 -0.000 0.000 0.275 167 R C 0.990 177.369 176.300 0.133 0.000 1.077 167 R CA 0.507 56.707 56.100 0.166 0.000 1.097 167 R CB 0.802 31.258 30.300 0.260 0.000 1.018 167 R HN 1.017 nan 8.270 nan 0.000 0.483 168 G N 0.599 109.476 108.800 0.129 0.000 2.157 168 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 168 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 168 G C 0.505 175.474 174.900 0.114 0.000 0.979 168 G CA 0.601 45.729 45.100 0.046 0.000 0.650 168 G HN 0.643 nan 8.290 nan 0.000 0.529 169 T N -1.009 113.622 114.554 0.128 0.000 3.330 169 T HA 0.560 4.910 4.350 -0.000 0.000 0.249 169 T C 0.882 175.664 174.700 0.138 0.000 0.980 169 T CA 0.123 62.304 62.100 0.134 0.000 0.920 169 T CB 0.592 69.521 68.868 0.102 0.000 1.065 169 T HN 0.917 nan 8.240 nan 0.000 0.588 170 L N 2.628 123.953 121.223 0.169 0.000 2.540 170 L HA 0.473 4.813 4.340 -0.000 0.000 0.276 170 L C 0.314 177.288 176.870 0.174 0.000 1.212 170 L CA -0.127 54.809 54.840 0.160 0.000 0.893 170 L CB -0.237 41.904 42.059 0.137 0.000 1.138 170 L HN 0.413 nan 8.230 nan 0.000 0.491 171 A N 5.523 128.425 122.820 0.137 0.000 2.290 171 A HA 0.643 4.963 4.320 -0.000 0.000 0.310 171 A C -0.774 176.847 177.584 0.061 0.000 1.202 171 A CA -0.550 51.509 52.037 0.038 0.000 0.837 171 A CB 0.790 19.815 19.000 0.042 0.000 1.139 171 A HN 0.562 nan 8.150 nan 0.000 0.509 172 V N 3.885 123.799 119.914 0.000 0.000 2.378 172 V HA 0.318 4.438 4.120 -0.000 0.000 0.288 172 V C -1.071 175.030 176.094 0.012 0.000 1.016 172 V CA -0.288 62.082 62.300 0.117 0.000 0.840 172 V CB 0.530 32.484 31.823 0.219 0.000 0.994 172 V HN 0.799 nan 8.190 nan 0.000 0.431 173 Y N 2.557 123.022 120.300 0.276 0.000 2.387 173 Y HA 0.838 5.388 4.550 -0.000 0.000 0.330 173 Y C 0.825 176.974 175.900 0.416 0.000 1.133 173 Y CA -0.132 58.132 58.100 0.272 0.000 1.152 173 Y CB 2.253 40.821 38.460 0.180 0.000 1.215 173 Y HN 0.757 nan 8.280 nan 0.000 0.466 174 G N 1.195 110.289 108.800 0.490 0.000 2.547 174 G HA2 0.265 4.225 3.960 -0.000 0.000 0.291 174 G HA3 0.265 4.225 3.960 -0.000 0.000 0.291 174 G C -0.441 174.627 174.900 0.279 0.000 1.471 174 G CA -0.927 44.441 45.100 0.447 0.000 0.798 174 G HN 0.404 nan 8.290 nan 0.000 0.504 175 R N -0.474 120.106 120.500 0.133 0.000 2.200 175 R HA 0.087 4.427 4.340 -0.000 0.000 0.208 175 R C -0.044 176.321 176.300 0.108 0.000 1.033 175 R CA 0.624 56.790 56.100 0.111 0.000 1.000 175 R CB 0.113 30.418 30.300 0.007 0.000 0.906 175 R HN 0.608 nan 8.270 nan 0.000 0.462 176 D N -0.005 120.427 120.400 0.054 0.000 2.391 176 D HA 0.217 4.857 4.640 -0.000 0.000 0.245 176 D C -1.986 174.162 176.300 -0.253 0.000 1.069 176 D CA -2.304 51.631 54.000 -0.108 0.000 0.831 176 D CB 2.244 43.043 40.800 -0.001 0.000 1.204 176 D HN -0.263 nan 8.370 nan 0.000 0.503 177 P HA -0.162 nan 4.420 nan 0.000 0.216 177 P C 0.967 177.985 177.300 -0.471 0.000 1.150 177 P CA 0.889 63.352 63.100 -1.061 0.000 0.837 177 P CB 0.298 30.616 31.700 -2.304 0.000 0.786 178 E N -1.388 118.658 120.200 -0.257 0.000 2.031 178 E HA -0.194 4.155 4.350 -0.000 0.000 0.193 178 E C 1.891 178.528 176.600 0.061 0.000 0.994 178 E CA 1.111 57.533 56.400 0.038 0.000 0.800 178 E CB -1.114 28.665 29.700 0.132 0.000 0.752 178 E HN 0.327 nan 8.360 nan 0.000 0.447 179 W N 1.650 122.918 121.300 -0.053 0.000 2.321 179 W HA -0.240 4.420 4.660 0.000 0.000 0.306 179 W C 2.322 178.862 176.519 0.035 0.000 1.217 179 W CA 2.463 59.806 57.345 -0.003 0.000 1.257 179 W CB -0.448 29.014 29.460 0.003 0.000 1.145 179 W HN -0.006 nan 8.180 nan 0.000 0.509 180 V N -0.342 119.636 119.914 0.106 0.000 2.295 180 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 180 V C 2.102 178.223 176.094 0.044 0.000 1.049 180 V CA 2.998 65.316 62.300 0.031 0.000 1.024 180 V CB -1.254 30.681 31.823 0.186 0.000 0.648 180 V HN 0.273 nan 8.190 nan 0.000 0.447 181 T N -0.756 113.812 114.554 0.023 0.000 2.881 181 T HA -0.204 4.145 4.350 -0.000 0.000 0.270 181 T C 1.797 176.487 174.700 -0.016 0.000 1.068 181 T CA 1.909 64.011 62.100 0.003 0.000 1.131 181 T CB -0.270 68.570 68.868 -0.046 0.000 0.871 181 T HN 0.635 nan 8.240 nan 0.000 0.479 182 Q N 0.040 119.772 119.800 -0.113 0.000 2.515 182 Q HA 0.151 4.491 4.340 -0.000 0.000 0.212 182 Q C 1.946 177.803 176.000 -0.238 0.000 0.970 182 Q CA 0.692 56.396 55.803 -0.165 0.000 0.941 182 Q CB -0.050 28.573 28.738 -0.192 0.000 0.998 182 Q HN 0.185 nan 8.270 nan 0.000 0.518 183 R N -1.274 119.066 120.500 -0.268 0.000 2.193 183 R HA 0.092 4.432 4.340 -0.000 0.000 0.213 183 R C -0.445 175.638 176.300 -0.361 0.000 1.055 183 R CA 0.357 56.209 56.100 -0.413 0.000 0.995 183 R CB 0.171 30.128 30.300 -0.571 0.000 0.893 183 R HN 0.068 nan 8.270 nan 0.000 0.459 184 F N 1.897 121.765 119.950 -0.137 0.000 2.335 184 F HA 0.288 4.815 4.527 -0.000 0.000 0.365 184 F C -1.185 174.574 175.800 -0.069 0.000 1.122 184 F CA -2.793 55.178 58.000 -0.048 0.000 1.151 184 F CB 1.268 40.258 39.000 -0.017 0.000 1.282 184 F HN -0.048 nan 8.300 nan 0.000 0.513 185 P HA -0.167 nan 4.420 nan 0.000 0.222 185 P C 0.767 178.096 177.300 0.049 0.000 1.147 185 P CA 1.259 64.370 63.100 0.020 0.000 0.790 185 P CB 0.458 32.148 31.700 -0.017 0.000 0.780 186 D N 0.093 120.565 120.400 0.119 0.000 2.178 186 D HA -0.005 4.635 4.640 -0.000 0.000 0.202 186 D C 1.148 177.493 176.300 0.076 0.000 0.974 186 D CA 0.495 54.567 54.000 0.119 0.000 0.841 186 D CB -0.214 40.718 40.800 0.221 0.000 0.953 186 D HN 0.253 nan 8.370 nan 0.000 0.478 187 L N 1.427 122.666 121.223 0.027 0.000 2.456 187 L HA 0.071 4.411 4.340 -0.000 0.000 0.272 187 L C 1.160 177.992 176.870 -0.063 0.000 1.189 187 L CA -0.057 54.727 54.840 -0.094 0.000 0.846 187 L CB 0.648 42.538 42.059 -0.281 0.000 1.111 187 L HN -0.002 nan 8.230 nan 0.000 0.475 188 T N -0.866 113.650 114.554 -0.063 0.000 2.944 188 T HA 0.492 4.842 4.350 -0.000 0.000 0.284 188 T C 1.045 175.714 174.700 -0.051 0.000 1.010 188 T CA -0.259 61.816 62.100 -0.042 0.000 1.025 188 T CB 1.784 70.638 68.868 -0.024 0.000 1.079 188 T HN 0.600 nan 8.240 nan 0.000 0.516 189 A N 0.969 123.768 122.820 -0.035 0.000 1.940 189 A HA 0.136 4.456 4.320 -0.000 0.000 0.219 189 A C 2.592 180.155 177.584 -0.036 0.000 1.176 189 A CA 2.006 54.024 52.037 -0.032 0.000 0.631 189 A CB -1.566 17.421 19.000 -0.021 0.000 0.814 189 A HN 1.255 nan 8.150 nan 0.000 0.446 190 A N 0.002 122.802 122.820 -0.032 0.000 1.877 190 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 190 A C 1.814 179.373 177.584 -0.042 0.000 1.186 190 A CA 1.891 53.910 52.037 -0.031 0.000 0.620 190 A CB -0.669 18.319 19.000 -0.020 0.000 0.822 190 A HN 0.458 nan 8.150 nan 0.000 0.443 191 D N -0.361 120.007 120.400 -0.054 0.000 2.106 191 D HA -0.177 4.463 4.640 -0.000 0.000 0.191 191 D C 2.183 178.424 176.300 -0.098 0.000 0.997 191 D CA 1.498 55.447 54.000 -0.084 0.000 0.834 191 D CB -0.375 40.348 40.800 -0.127 0.000 0.956 191 D HN 0.463 nan 8.370 nan 0.000 0.448 192 R N 0.470 120.914 120.500 -0.093 0.000 2.096 192 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 192 R C 1.796 178.072 176.300 -0.040 0.000 1.127 192 R CA 1.152 57.217 56.100 -0.059 0.000 0.968 192 R CB -0.152 30.128 30.300 -0.034 0.000 0.861 192 R HN 0.252 nan 8.270 nan 0.000 0.440 193 D N -0.102 120.265 120.400 -0.054 0.000 2.117 193 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 193 D C 1.930 178.176 176.300 -0.091 0.000 0.987 193 D CA 1.598 55.552 54.000 -0.076 0.000 0.829 193 D CB -0.449 40.315 40.800 -0.060 0.000 0.961 193 D HN 0.396 nan 8.370 nan 0.000 0.460 194 G N 0.720 109.483 108.800 -0.061 0.000 2.422 194 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 194 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 194 G C 1.828 176.701 174.900 -0.045 0.000 1.146 194 G CA 0.266 45.339 45.100 -0.046 0.000 0.769 194 G HN 0.234 nan 8.290 nan 0.000 0.547 195 L N -0.642 120.565 121.223 -0.027 0.000 2.068 195 L HA 0.108 4.448 4.340 -0.000 0.000 0.204 195 L C 2.885 179.698 176.870 -0.095 0.000 1.076 195 L CA 0.812 55.686 54.840 0.057 0.000 0.753 195 L CB -0.380 41.766 42.059 0.144 0.000 0.910 195 L HN 0.127 nan 8.230 nan 0.000 0.439 196 R N 0.457 120.793 120.500 -0.274 0.000 2.105 196 R HA -0.204 4.136 4.340 -0.000 0.000 0.239 196 R C 2.307 178.082 176.300 -0.875 0.000 1.135 196 R CA 1.493 57.023 56.100 -0.949 0.000 0.967 196 R CB -0.235 29.761 30.300 -0.508 0.000 0.861 196 R HN 0.361 nan 8.270 nan 0.000 0.442 197 A N 0.685 123.258 122.820 -0.411 0.000 1.883 197 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 197 A C 2.059 179.508 177.584 -0.225 0.000 1.186 197 A CA 1.582 53.455 52.037 -0.273 0.000 0.624 197 A CB -0.484 18.429 19.000 -0.145 0.000 0.822 197 A HN 0.497 nan 8.150 nan 0.000 0.444 198 Q N -0.828 118.880 119.800 -0.154 0.000 1.990 198 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 198 Q C 2.082 178.118 176.000 0.060 0.000 0.980 198 Q CA 1.598 57.390 55.803 -0.019 0.000 0.832 198 Q CB -0.421 28.352 28.738 0.058 0.000 0.897 198 Q HN 1.051 nan 8.270 nan 0.000 0.427 199 W N 0.599 121.938 121.300 0.065 0.000 2.721 199 W HA -0.033 4.627 4.660 -0.000 0.000 0.245 199 W C 0.809 177.387 176.519 0.099 0.000 1.276 199 W CA 0.290 57.699 57.345 0.106 0.000 1.342 199 W CB -0.208 29.326 29.460 0.124 0.000 1.135 199 W HN 0.237 nan 8.180 nan 0.000 0.654 200 Q N 0.629 120.353 119.800 -0.127 0.000 2.297 200 Q HA -0.057 4.283 4.340 -0.000 0.000 0.203 200 Q C 2.263 178.267 176.000 0.005 0.000 0.931 200 Q CA 0.614 56.355 55.803 -0.102 0.000 0.885 200 Q CB -0.012 28.503 28.738 -0.371 0.000 0.991 200 Q HN 0.115 nan 8.270 nan 0.000 0.498 201 R N 1.089 121.581 120.500 -0.015 0.000 2.075 201 R HA -0.131 4.209 4.340 -0.000 0.000 0.230 201 R C 2.369 178.706 176.300 0.061 0.000 1.140 201 R CA 1.903 58.011 56.100 0.014 0.000 0.928 201 R CB -1.216 29.087 30.300 0.004 0.000 0.834 201 R HN 0.317 nan 8.270 nan 0.000 0.429 202 C N 1.101 120.462 119.300 0.102 0.000 2.401 202 C HA 0.073 4.533 4.460 -0.000 0.000 0.276 202 C C 1.821 176.892 174.990 0.136 0.000 1.233 202 C CA 0.642 59.733 59.018 0.121 0.000 1.753 202 C CB -1.828 26.029 27.740 0.195 0.000 2.029 202 C HN 0.670 nan 8.230 nan 0.000 0.478 212 D N 1.641 122.069 120.400 0.047 0.000 2.426 212 D HA 0.133 4.773 4.640 -0.000 0.000 0.261 212 D C -0.638 175.712 176.300 0.083 0.000 1.245 212 D CA -1.023 53.022 54.000 0.074 0.000 0.917 212 D CB 1.626 42.481 40.800 0.093 0.000 1.123 212 D HN 0.130 nan 8.370 nan 0.000 0.508 213 P HA 0.007 nan 4.420 nan 0.000 0.245 213 P C 0.570 177.931 177.300 0.100 0.000 1.206 213 P CA -0.280 62.860 63.100 0.067 0.000 0.781 213 P CB 0.007 31.733 31.700 0.044 0.000 0.994 214 F N 2.296 122.236 119.950 -0.018 0.000 2.538 214 F HA 0.111 4.638 4.527 -0.000 0.000 0.371 214 F C 1.268 177.068 175.800 0.001 0.000 1.087 214 F CA -0.269 57.721 58.000 -0.017 0.000 1.250 214 F CB 0.696 39.711 39.000 0.025 0.000 1.110 214 F HN -0.294 nan 8.300 nan 0.000 0.570 215 R N 3.733 123.899 120.500 -0.556 0.000 2.596 215 R HA 0.157 4.497 4.340 -0.000 0.000 0.369 215 R C 0.066 176.038 176.300 -0.546 0.000 1.042 215 R CA -0.006 55.853 56.100 -0.402 0.000 1.120 215 R CB 0.321 30.489 30.300 -0.221 0.000 1.353 215 R HN 0.579 nan 8.270 nan 0.000 0.564 216 S N 0.645 115.657 115.700 -1.146 0.000 2.694 216 S HA 0.518 4.988 4.470 -0.000 0.000 0.286 216 S C -0.996 173.443 174.600 -0.269 0.000 1.080 216 S CA -0.260 57.542 58.200 -0.662 0.000 0.953 216 S CB 1.010 63.860 63.200 -0.583 0.000 1.313 216 S HN 0.306 nan 8.310 nan 0.000 0.555 217 D N -1.263 119.192 120.400 0.093 0.000 2.838 217 D HA 0.296 4.936 4.640 -0.000 0.000 0.334 217 D C 0.732 177.158 176.300 0.209 0.000 1.315 217 D CA 0.102 54.250 54.000 0.248 0.000 0.917 217 D CB 0.194 41.103 40.800 0.181 0.000 1.435 217 D HN 0.381 nan 8.370 nan 0.000 0.517 218 S N -1.062 114.649 115.700 0.017 0.000 2.370 218 S HA -0.254 4.216 4.470 -0.000 0.000 0.226 218 S C 1.817 176.354 174.600 -0.105 0.000 1.033 218 S CA 1.055 59.186 58.200 -0.115 0.000 1.011 218 S CB -1.119 61.887 63.200 -0.324 0.000 0.852 218 S HN 0.525 nan 8.310 nan 0.000 0.457 219 Y N 2.775 123.127 120.300 0.086 0.000 2.207 219 Y HA 0.050 4.600 4.550 -0.000 0.000 0.287 219 Y C 2.970 178.922 175.900 0.087 0.000 1.156 219 Y CA 0.528 58.672 58.100 0.072 0.000 1.182 219 Y CB -1.342 37.147 38.460 0.049 0.000 0.979 219 Y HN 0.401 nan 8.280 nan 0.000 0.521 220 G N 0.006 108.948 108.800 0.236 0.000 2.421 220 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 220 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 220 G C 1.678 176.694 174.900 0.194 0.000 1.171 220 G CA 1.047 46.255 45.100 0.180 0.000 0.775 220 G HN 0.364 nan 8.290 nan 0.000 0.543 221 L N -0.088 121.275 121.223 0.232 0.000 2.083 221 L HA 0.026 4.366 4.340 -0.000 0.000 0.209 221 L C 2.800 179.801 176.870 0.218 0.000 1.083 221 L CA 0.412 55.417 54.840 0.274 0.000 0.752 221 L CB -0.385 41.873 42.059 0.332 0.000 0.899 221 L HN 0.174 nan 8.230 nan 0.000 0.433 222 L N -0.210 121.113 121.223 0.167 0.000 2.046 222 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 222 L C 2.481 179.439 176.870 0.146 0.000 1.077 222 L CA 1.636 56.561 54.840 0.141 0.000 0.747 222 L CB -0.681 41.450 42.059 0.120 0.000 0.896 222 L HN 0.322 nan 8.230 nan 0.000 0.432 223 G N -0.486 108.406 108.800 0.153 0.000 2.418 223 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.217 223 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.217 223 G C 1.279 176.259 174.900 0.134 0.000 1.158 223 G CA 1.005 46.185 45.100 0.133 0.000 0.771 223 G HN 0.461 nan 8.290 nan 0.000 0.545 224 N N 0.934 119.727 118.700 0.154 0.000 2.244 224 N HA -0.146 4.594 4.740 -0.000 0.000 0.183 224 N C 2.376 177.984 175.510 0.163 0.000 1.016 224 N CA 1.794 54.942 53.050 0.162 0.000 0.866 224 N CB -0.209 38.395 38.487 0.194 0.000 0.980 224 N HN 0.299 nan 8.380 nan 0.000 0.430 225 S N -0.733 115.062 115.700 0.158 0.000 2.370 225 S HA -0.128 4.342 4.470 -0.000 0.000 0.226 225 S C 2.067 176.736 174.600 0.116 0.000 1.033 225 S CA 1.276 59.550 58.200 0.123 0.000 1.011 225 S CB -1.000 62.264 63.200 0.107 0.000 0.852 225 S HN 0.151 nan 8.310 nan 0.000 0.457 226 V N 2.322 122.319 119.914 0.139 0.000 2.594 226 V HA -0.138 3.982 4.120 -0.000 0.000 0.253 226 V C 1.918 178.160 176.094 0.247 0.000 1.069 226 V CA 2.333 64.745 62.300 0.187 0.000 1.082 226 V CB -0.852 31.075 31.823 0.173 0.000 0.680 226 V HN 0.453 nan 8.190 nan 0.000 0.469 227 D N 0.603 121.114 120.400 0.185 0.000 2.117 227 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 227 D C 2.222 178.629 176.300 0.179 0.000 0.982 227 D CA 1.590 55.701 54.000 0.185 0.000 0.828 227 D CB -0.409 40.475 40.800 0.140 0.000 0.967 227 D HN 0.519 nan 8.370 nan 0.000 0.464 228 A N 0.729 123.627 122.820 0.130 0.000 1.972 228 A HA -0.113 4.206 4.320 -0.000 0.000 0.219 228 A C 2.293 179.888 177.584 0.019 0.000 1.169 228 A CA 0.792 52.877 52.037 0.080 0.000 0.635 228 A CB -0.774 18.261 19.000 0.057 0.000 0.810 228 A HN 0.231 nan 8.150 nan 0.000 0.446 229 L N -2.283 118.936 121.223 -0.007 0.000 2.353 229 L HA -0.140 4.200 4.340 -0.000 0.000 0.220 229 L C 1.158 177.712 176.870 -0.527 0.000 1.133 229 L CA 0.862 55.559 54.840 -0.237 0.000 0.798 229 L CB -0.297 41.601 42.059 -0.270 0.000 0.922 229 L HN 0.523 nan 8.230 nan 0.000 0.445 230 Y N -1.071 119.247 120.300 0.029 0.000 2.681 230 Y HA 0.328 4.878 4.550 -0.000 0.000 0.267 230 Y C 0.629 176.546 175.900 0.029 0.000 1.166 230 Y CA -0.600 57.516 58.100 0.027 0.000 1.209 230 Y CB 0.251 38.727 38.460 0.027 0.000 1.161 230 Y HN -0.044 nan 8.280 nan 0.000 0.534 231 I N 1.733 122.346 120.570 0.072 0.000 2.352 231 I HA 0.155 4.324 4.170 -0.000 0.000 0.290 231 I C 0.354 176.490 176.117 0.031 0.000 1.036 231 I CA -0.342 60.998 61.300 0.066 0.000 1.336 231 I CB 0.732 38.767 38.000 0.058 0.000 1.407 231 I HN 0.070 nan 8.210 nan 0.000 0.497 232 R N 5.299 125.823 120.500 0.041 0.000 2.590 232 R HA 0.077 4.417 4.340 -0.000 0.000 0.274 232 R C 0.284 176.590 176.300 0.011 0.000 1.061 232 R CA -0.045 56.069 56.100 0.023 0.000 1.081 232 R CB 0.251 30.570 30.300 0.031 0.000 0.984 232 R HN 0.579 nan 8.270 nan 0.000 0.448 233 E N 0.353 120.553 120.200 0.000 0.000 2.440 233 E HA -0.367 3.983 4.350 -0.000 0.000 0.246 233 E C 0.871 177.474 176.600 0.004 0.000 1.165 233 E CA 0.659 57.057 56.400 -0.002 0.000 0.726 233 E CB -0.755 28.941 29.700 -0.007 0.000 1.271 233 E HN 0.571 nan 8.360 nan 0.000 0.397 234 R N 0.437 120.938 120.500 0.002 0.000 2.082 234 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 234 R C 2.006 178.316 176.300 0.016 0.000 1.136 234 R CA 1.798 57.904 56.100 0.010 0.000 0.935 234 R CB -0.090 30.207 30.300 -0.005 0.000 0.842 234 R HN 0.199 nan 8.270 nan 0.000 0.430 235 L N 0.629 121.854 121.223 0.004 0.000 1.989 235 L HA -0.082 4.258 4.340 -0.000 0.000 0.211 235 L C -0.794 176.093 176.870 0.028 0.000 1.071 235 L CA 1.895 56.741 54.840 0.010 0.000 0.749 235 L CB -1.513 40.544 42.059 -0.003 0.000 0.890 235 L HN 0.166 nan 8.230 nan 0.000 0.431 236 P HA -0.193 nan 4.420 nan 0.000 0.216 236 P C 1.589 178.931 177.300 0.070 0.000 1.153 236 P CA 1.536 64.659 63.100 0.038 0.000 0.858 236 P CB 0.038 31.747 31.700 0.014 0.000 0.789 237 K N -1.225 119.208 120.400 0.056 0.000 2.057 237 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 237 K C 1.900 178.586 176.600 0.144 0.000 1.050 237 K CA 1.012 57.351 56.287 0.087 0.000 0.935 237 K CB -0.745 31.786 32.500 0.052 0.000 0.715 237 K HN 0.025 nan 8.250 nan 0.000 0.439 238 L N 1.547 122.827 121.223 0.096 0.000 2.017 238 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 238 L C 2.195 179.115 176.870 0.083 0.000 1.073 238 L CA 1.648 56.540 54.840 0.087 0.000 0.745 238 L CB -0.665 41.428 42.059 0.057 0.000 0.894 238 L HN 0.119 nan 8.230 nan 0.000 0.432 239 R N -2.069 118.478 120.500 0.078 0.000 2.081 239 R HA -0.244 4.096 4.340 -0.000 0.000 0.235 239 R C 2.261 178.606 176.300 0.076 0.000 1.131 239 R CA 1.697 57.834 56.100 0.060 0.000 0.960 239 R CB -0.797 29.536 30.300 0.056 0.000 0.856 239 R HN 0.323 nan 8.270 nan 0.000 0.436 240 Y N 2.511 122.812 120.300 0.002 0.000 2.128 240 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 240 Y C 1.757 177.657 175.900 -0.000 0.000 1.154 240 Y CA 1.793 59.893 58.100 -0.000 0.000 1.149 240 Y CB -0.210 38.252 38.460 0.003 0.000 0.976 240 Y HN 0.029 nan 8.280 nan 0.000 0.505 241 D N 0.185 120.627 120.400 0.071 0.000 2.117 241 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 241 D C 2.074 178.332 176.300 -0.070 0.000 0.987 241 D CA 1.423 55.418 54.000 -0.008 0.000 0.829 241 D CB -0.344 40.515 40.800 0.099 0.000 0.961 241 D HN 0.376 nan 8.370 nan 0.000 0.460 242 K N 0.514 120.892 120.400 -0.037 0.000 2.032 242 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 242 K C 2.124 178.661 176.600 -0.105 0.000 1.048 242 K CA 1.245 57.498 56.287 -0.057 0.000 0.927 242 K CB 0.038 32.519 32.500 -0.032 0.000 0.712 242 K HN 0.021 nan 8.250 nan 0.000 0.441 243 Q N 0.895 120.615 119.800 -0.133 0.000 2.079 243 Q HA -0.188 4.152 4.340 -0.000 0.000 0.200 243 Q C 2.164 178.038 176.000 -0.209 0.000 0.974 243 Q CA 1.320 57.029 55.803 -0.157 0.000 0.840 243 Q CB -0.212 28.435 28.738 -0.152 0.000 0.898 243 Q HN 0.324 nan 8.270 nan 0.000 0.430 244 L N 0.618 121.646 121.223 -0.325 0.000 2.046 244 L HA -0.120 4.219 4.340 -0.000 0.000 0.208 244 L C 2.093 178.844 176.870 -0.199 0.000 1.077 244 L CA 1.508 56.153 54.840 -0.324 0.000 0.747 244 L CB -0.399 41.385 42.059 -0.458 0.000 0.896 244 L HN 0.091 nan 8.230 nan 0.000 0.432 245 V N -0.016 119.816 119.914 -0.136 0.000 3.623 245 V HA 0.294 4.414 4.120 -0.000 0.000 0.271 245 V C 1.722 177.794 176.094 -0.036 0.000 1.248 245 V CA 0.656 62.939 62.300 -0.028 0.000 1.156 245 V CB -0.998 30.915 31.823 0.151 0.000 0.870 245 V HN 0.682 nan 8.190 nan 0.000 0.453 246 G N 0.651 109.394 108.800 -0.095 0.000 2.168 246 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.257 246 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.257 246 G C 0.693 175.503 174.900 -0.151 0.000 0.997 246 G CA 0.549 45.588 45.100 -0.102 0.000 0.708 246 G HN 0.440 nan 8.290 nan 0.000 0.520 247 V N 0.459 120.250 119.914 -0.205 0.000 3.305 247 V HA -0.052 4.068 4.120 -0.000 0.000 0.269 247 V C 2.681 178.678 176.094 -0.161 0.000 1.157 247 V CA 2.544 64.683 62.300 -0.267 0.000 1.157 247 V CB 0.021 31.639 31.823 -0.342 0.000 0.772 247 V HN 0.706 nan 8.190 nan 0.000 0.498 248 T N 0.055 114.537 114.554 -0.119 0.000 2.812 248 T HA -0.157 4.193 4.350 -0.000 0.000 0.264 248 T C 1.475 176.129 174.700 -0.076 0.000 1.042 248 T CA 1.413 63.464 62.100 -0.082 0.000 1.140 248 T CB -0.113 68.713 68.868 -0.069 0.000 0.870 248 T HN 0.441 nan 8.240 nan 0.000 0.445 249 E N 0.645 120.795 120.200 -0.082 0.000 2.485 249 E HA 0.199 4.549 4.350 -0.000 0.000 0.194 249 E C 0.558 177.110 176.600 -0.079 0.000 1.098 249 E CA 0.146 56.504 56.400 -0.070 0.000 0.878 249 E CB 0.156 29.818 29.700 -0.063 0.000 0.939 249 E HN 0.286 nan 8.360 nan 0.000 0.503 250 R N -0.151 120.289 120.500 -0.100 0.000 2.905 250 R HA 0.413 4.753 4.340 -0.000 0.000 0.260 250 R C -0.687 175.560 176.300 -0.089 0.000 1.086 250 R CA -0.782 55.251 56.100 -0.111 0.000 0.978 250 R CB 1.328 31.518 30.300 -0.182 0.000 1.215 250 R HN -0.014 nan 8.270 nan 0.000 0.480 251 E N 0.415 120.576 120.200 -0.065 0.000 2.171 251 E HA 0.403 4.753 4.350 -0.000 0.000 0.271 251 E C -0.665 175.938 176.600 0.004 0.000 0.916 251 E CA -0.387 55.995 56.400 -0.030 0.000 0.774 251 E CB 1.866 31.563 29.700 -0.004 0.000 1.128 251 E HN 0.651 nan 8.360 nan 0.000 0.403 252 S N 1.168 116.862 115.700 -0.010 0.000 2.790 252 S HA 0.316 4.786 4.470 -0.000 0.000 0.292 252 S C -0.462 174.123 174.600 -0.024 0.000 1.197 252 S CA -0.712 57.535 58.200 0.078 0.000 0.851 252 S CB 0.144 63.369 63.200 0.041 0.000 1.217 252 S HN 0.439 nan 8.310 nan 0.000 0.526 253 Y N 0.500 120.952 120.300 0.253 0.000 2.490 253 Y HA 0.352 4.901 4.550 -0.000 0.000 0.281 253 Y C 0.890 176.858 175.900 0.113 0.000 1.174 253 Y CA -0.423 57.773 58.100 0.159 0.000 1.295 253 Y CB -0.154 38.407 38.460 0.169 0.000 1.062 253 Y HN 0.380 nan 8.280 nan 0.000 0.522 254 V N 2.032 122.075 119.914 0.216 0.000 2.644 254 V HA -0.139 3.980 4.120 -0.000 0.000 0.305 254 V C 1.163 177.311 176.094 0.090 0.000 1.053 254 V CA 0.389 62.774 62.300 0.141 0.000 1.186 254 V CB 0.769 32.640 31.823 0.081 0.000 0.895 254 V HN 0.273 nan 8.190 nan 0.000 0.490 255 K N 3.006 123.443 120.400 0.063 0.000 2.334 255 K HA 0.285 4.604 4.320 -0.000 0.000 0.195 255 K C 0.878 177.485 176.600 0.013 0.000 1.045 255 K CA 0.656 56.960 56.287 0.027 0.000 1.004 255 K CB 0.195 32.691 32.500 -0.007 0.000 0.837 255 K HN 0.749 nan 8.250 nan 0.000 0.510 256 A N 0.000 122.831 122.820 0.018 0.000 2.254 256 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 256 A CA 0.000 52.045 52.037 0.014 0.000 0.836 256 A CB 0.000 19.015 19.000 0.025 0.000 0.831 256 A HN 0.000 nan 8.150 nan 0.000 0.486