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 3pl6_1_B DATA FIRST_RESID 3 DATA SEQUENCE SPEDFVYQFK GLcYFTNGTE RVRGVTRHIY NREEYVRFDS DVGVYRAVTP DATA SEQUENCE QGRPVAEYWN SQKEVLEGAR ASVDRVcRHN YEVAYRGILQ RRVEPTVTIS DATA SEQUENCE PSXXXXXXXX NLLIcSVTDF YPSQIKVRWF RNDQEETAGV VSTPLIRNGD DATA SEQUENCE WTFQILVMLE MTPQRGDVYT cHVEHPSLQS PITVEWRAQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.585 174.600 -0.026 0.000 1.055 3 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 3 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 4 P HA 0.296 nan 4.420 nan 0.000 0.268 4 P C -0.247 177.016 177.300 -0.062 0.000 1.205 4 P CA -0.484 62.601 63.100 -0.025 0.000 0.771 4 P CB 0.301 31.993 31.700 -0.013 0.000 0.858 5 E N 1.179 121.334 120.200 -0.075 0.000 2.373 5 E HA 0.372 4.722 4.350 -0.000 0.000 0.263 5 E C -0.667 175.761 176.600 -0.287 0.000 1.073 5 E CA -0.682 55.603 56.400 -0.191 0.000 0.894 5 E CB 0.898 30.496 29.700 -0.171 0.000 1.008 5 E HN 0.301 nan 8.360 nan 0.000 0.420 6 D N 0.915 121.002 120.400 -0.523 0.000 2.570 6 D HA 0.455 5.095 4.640 -0.000 0.000 0.244 6 D C -1.804 173.975 176.300 -0.868 0.000 1.178 6 D CA -0.715 53.005 54.000 -0.467 0.000 0.881 6 D CB 1.341 42.027 40.800 -0.190 0.000 1.453 6 D HN 0.418 nan 8.370 nan 0.000 0.447 7 F N 0.298 120.259 119.950 0.018 0.000 2.573 7 F HA 0.499 5.026 4.527 -0.000 0.000 0.316 7 F C -0.358 175.448 175.800 0.010 0.000 1.148 7 F CA -0.837 57.166 58.000 0.006 0.000 0.940 7 F CB 2.062 41.139 39.000 0.128 0.000 1.214 7 F HN -0.062 nan 8.300 nan 0.000 0.448 8 V N 2.905 122.846 119.914 0.045 0.000 2.680 8 V HA 0.450 4.570 4.120 -0.000 0.000 0.309 8 V C -1.428 174.774 176.094 0.179 0.000 1.052 8 V CA -1.112 61.242 62.300 0.089 0.000 0.908 8 V CB 2.179 34.003 31.823 0.002 0.000 1.001 8 V HN 0.671 nan 8.190 nan 0.000 0.431 9 Y N 3.060 123.455 120.300 0.159 0.000 2.446 9 Y HA 0.695 5.245 4.550 -0.000 0.000 0.345 9 Y C -0.370 175.656 175.900 0.210 0.000 0.984 9 Y CA -0.428 57.823 58.100 0.250 0.000 1.058 9 Y CB 2.023 40.657 38.460 0.290 0.000 1.220 9 Y HN 0.668 nan 8.280 nan 0.000 0.455 10 Q N 5.445 124.938 119.800 -0.512 0.000 2.331 10 Q HA 0.382 4.722 4.340 -0.000 0.000 0.272 10 Q C -2.145 173.558 176.000 -0.496 0.000 1.062 10 Q CA -0.921 54.676 55.803 -0.342 0.000 0.806 10 Q CB 3.149 31.799 28.738 -0.147 0.000 1.312 10 Q HN 0.667 nan 8.270 nan 0.000 0.431 11 F N 2.517 122.243 119.950 -0.374 0.000 2.496 11 F HA 0.460 4.987 4.527 0.000 0.000 0.341 11 F C -1.260 174.440 175.800 -0.167 0.000 1.134 11 F CA -0.572 57.247 58.000 -0.301 0.000 0.968 11 F CB 0.994 39.948 39.000 -0.077 0.000 1.205 11 F HN 0.249 nan 8.300 nan 0.000 0.436 12 K N 4.433 124.406 120.400 -0.711 0.000 2.307 12 K HA 0.604 4.924 4.320 -0.000 0.000 0.263 12 K C -0.124 176.054 176.600 -0.703 0.000 0.973 12 K CA -0.874 55.075 56.287 -0.562 0.000 0.846 12 K CB 1.861 34.182 32.500 -0.298 0.000 1.100 12 K HN 0.816 nan 8.250 nan 0.000 0.438 13 G N 4.038 112.507 108.800 -0.552 0.000 2.428 13 G HA2 0.474 4.434 3.960 -0.000 0.000 0.320 13 G HA3 0.474 4.434 3.960 -0.000 0.000 0.320 13 G C -0.637 174.140 174.900 -0.204 0.000 1.098 13 G CA -0.483 44.396 45.100 -0.368 0.000 0.984 13 G HN 0.388 nan 8.290 nan 0.000 0.444 14 L N 1.603 122.722 121.223 -0.174 0.000 2.334 14 L HA 0.515 4.855 4.340 -0.000 0.000 0.276 14 L C -0.354 176.391 176.870 -0.209 0.000 1.014 14 L CA -0.825 53.880 54.840 -0.224 0.000 0.815 14 L CB 2.436 44.338 42.059 -0.262 0.000 1.268 14 L HN 0.336 nan 8.230 nan 0.000 0.428 15 c N 1.982 120.380 118.600 -0.337 0.000 2.340 15 c HA 0.547 5.117 4.570 -0.000 0.000 0.323 15 c C -0.651 173.023 174.090 -0.693 0.000 1.260 15 c CA -0.891 55.197 56.329 -0.402 0.000 1.464 15 c CB 0.316 42.674 42.510 -0.254 0.000 2.156 15 c HN 0.479 nan 8.230 nan 0.000 0.476 16 Y N 2.291 122.284 120.300 -0.512 0.000 2.331 16 Y HA 0.660 5.210 4.550 -0.000 0.000 0.338 16 Y C -0.060 175.543 175.900 -0.495 0.000 0.992 16 Y CA -0.473 57.412 58.100 -0.357 0.000 1.121 16 Y CB 0.710 39.061 38.460 -0.182 0.000 1.184 16 Y HN 0.537 nan 8.280 nan 0.000 0.469 17 F N 0.846 120.899 119.950 0.171 0.000 2.508 17 F HA 0.672 5.199 4.527 -0.000 0.000 0.325 17 F C -0.031 175.839 175.800 0.115 0.000 1.090 17 F CA -0.828 57.260 58.000 0.147 0.000 0.945 17 F CB 2.287 41.428 39.000 0.236 0.000 1.156 17 F HN 0.221 nan 8.300 nan 0.000 0.463 18 T N 2.280 116.987 114.554 0.255 0.000 2.991 18 T HA 0.290 4.640 4.350 -0.000 0.000 0.303 18 T C -0.832 173.934 174.700 0.111 0.000 1.015 18 T CA -0.885 61.307 62.100 0.153 0.000 1.007 18 T CB 1.039 69.961 68.868 0.090 0.000 1.034 18 T HN 0.654 nan 8.240 nan 0.000 0.446 19 N N 2.486 121.243 118.700 0.094 0.000 2.663 19 N HA -0.173 4.567 4.740 -0.000 0.000 0.263 19 N C 0.810 176.345 175.510 0.042 0.000 1.109 19 N CA 2.170 55.256 53.050 0.060 0.000 0.701 19 N CB -1.221 37.289 38.487 0.039 0.000 0.879 19 N HN 1.421 nan 8.380 nan 0.000 0.550 20 G N 0.615 109.452 108.800 0.061 0.000 2.565 20 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.295 20 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.295 20 G C 0.657 175.432 174.900 -0.209 0.000 1.165 20 G CA 1.202 46.292 45.100 -0.017 0.000 0.977 20 G HN 1.284 nan 8.290 nan 0.000 0.546 21 T N 0.845 115.244 114.554 -0.259 0.000 3.200 21 T HA 0.570 4.920 4.350 -0.000 0.000 0.284 21 T C 1.941 176.605 174.700 -0.061 0.000 1.009 21 T CA 1.738 63.691 62.100 -0.244 0.000 0.907 21 T CB -0.366 68.248 68.868 -0.424 0.000 1.120 21 T HN 1.200 nan 8.240 nan 0.000 0.534 22 E N 1.820 122.003 120.200 -0.029 0.000 2.051 22 E HA 0.018 4.368 4.350 -0.000 0.000 0.192 22 E C 1.266 177.874 176.600 0.013 0.000 0.991 22 E CA 0.966 57.363 56.400 -0.005 0.000 0.799 22 E CB -0.281 29.420 29.700 0.001 0.000 0.748 22 E HN 0.587 nan 8.360 nan 0.000 0.449 23 R N -0.453 120.065 120.500 0.030 0.000 2.275 23 R HA 0.523 4.863 4.340 -0.000 0.000 0.326 23 R C -1.386 174.943 176.300 0.048 0.000 0.973 23 R CA -0.398 55.720 56.100 0.030 0.000 0.854 23 R CB 1.980 32.294 30.300 0.022 0.000 1.156 23 R HN 0.217 nan 8.270 nan 0.000 0.487 24 V N 3.265 123.195 119.914 0.027 0.000 2.628 24 V HA 0.547 4.667 4.120 -0.000 0.000 0.306 24 V C -0.156 175.910 176.094 -0.046 0.000 1.045 24 V CA -0.904 61.386 62.300 -0.016 0.000 0.905 24 V CB 2.045 33.889 31.823 0.034 0.000 0.997 24 V HN 0.643 nan 8.190 nan 0.000 0.436 25 R N 1.921 122.369 120.500 -0.087 0.000 2.574 25 R HA 0.683 5.023 4.340 -0.000 0.000 0.288 25 R C -0.463 175.845 176.300 0.013 0.000 1.004 25 R CA -0.352 55.726 56.100 -0.038 0.000 0.895 25 R CB 2.059 32.321 30.300 -0.063 0.000 1.191 25 R HN 0.955 nan 8.270 nan 0.000 0.444 26 G N 2.021 110.839 108.800 0.030 0.000 2.452 26 G HA2 0.602 4.561 3.960 -0.000 0.000 0.324 26 G HA3 0.602 4.561 3.960 -0.000 0.000 0.324 26 G C -1.418 173.537 174.900 0.092 0.000 1.214 26 G CA -0.409 44.731 45.100 0.067 0.000 0.947 26 G HN 0.369 nan 8.290 nan 0.000 0.478 27 V N 0.982 120.960 119.914 0.107 0.000 2.733 27 V HA 0.682 4.802 4.120 -0.000 0.000 0.306 27 V C -0.095 176.016 176.094 0.027 0.000 1.084 27 V CA -0.798 61.549 62.300 0.079 0.000 0.905 27 V CB 2.161 34.043 31.823 0.097 0.000 1.010 27 V HN 1.122 nan 8.190 nan 0.000 0.424 28 T N 2.022 116.607 114.554 0.052 0.000 2.829 28 T HA 0.810 5.160 4.350 -0.000 0.000 0.280 28 T C -0.629 174.056 174.700 -0.025 0.000 0.999 28 T CA -0.906 61.156 62.100 -0.064 0.000 0.983 28 T CB 1.683 70.626 68.868 0.125 0.000 0.968 28 T HN 0.632 nan 8.240 nan 0.000 0.446 29 R N 1.973 122.348 120.500 -0.209 0.000 2.561 29 R HA 0.421 4.761 4.340 -0.000 0.000 0.297 29 R C -0.700 175.480 176.300 -0.200 0.000 0.969 29 R CA -0.899 55.133 56.100 -0.112 0.000 0.879 29 R CB 1.512 31.749 30.300 -0.105 0.000 1.178 29 R HN 0.686 nan 8.270 nan 0.000 0.445 30 H N 3.431 122.472 119.070 -0.049 0.000 2.467 30 H HA 0.443 4.999 4.556 -0.000 0.000 0.326 30 H C -0.307 174.805 175.328 -0.361 0.000 1.094 30 H CA -0.408 55.541 56.048 -0.166 0.000 1.253 30 H CB 1.690 31.301 29.762 -0.251 0.000 1.439 30 H HN 0.383 nan 8.280 nan 0.000 0.479 31 I N 3.356 123.883 120.570 -0.072 0.000 2.569 31 I HA 0.076 4.246 4.170 -0.000 0.000 0.290 31 I C -1.083 175.242 176.117 0.346 0.000 1.088 31 I CA -0.886 60.498 61.300 0.139 0.000 1.047 31 I CB 2.069 40.076 38.000 0.011 0.000 1.237 31 I HN 0.425 nan 8.210 nan 0.000 0.421 32 Y N 7.705 128.249 120.300 0.406 0.000 2.353 32 Y HA 0.393 4.943 4.550 -0.000 0.000 0.340 32 Y C 0.797 176.824 175.900 0.211 0.000 0.972 32 Y CA -0.134 58.165 58.100 0.332 0.000 1.157 32 Y CB 0.207 38.825 38.460 0.263 0.000 1.157 32 Y HN 0.757 nan 8.280 nan 0.000 0.495 33 N N 2.576 121.064 118.700 -0.355 0.000 1.911 33 N HA -0.317 4.423 4.740 -0.000 0.000 0.160 33 N C 0.328 175.792 175.510 -0.077 0.000 0.585 33 N CA 2.019 54.903 53.050 -0.278 0.000 1.293 33 N CB -0.610 37.660 38.487 -0.361 0.000 1.355 33 N HN 0.714 nan 8.380 nan 0.000 0.425 34 R N 2.026 122.509 120.500 -0.029 0.000 2.543 34 R HA 0.226 4.566 4.340 -0.000 0.000 0.323 34 R C -0.169 176.168 176.300 0.063 0.000 1.002 34 R CA -0.025 56.083 56.100 0.013 0.000 1.106 34 R CB 0.344 30.645 30.300 0.002 0.000 1.280 34 R HN 0.575 nan 8.270 nan 0.000 0.549 35 E N 1.942 122.217 120.200 0.126 0.000 2.113 35 E HA 0.095 4.445 4.350 -0.000 0.000 0.273 35 E C -0.925 175.820 176.600 0.241 0.000 0.924 35 E CA -0.278 56.230 56.400 0.180 0.000 0.764 35 E CB 1.087 30.921 29.700 0.223 0.000 1.104 35 E HN -0.002 nan 8.360 nan 0.000 0.406 36 E N 4.336 124.629 120.200 0.156 0.000 2.299 36 E HA -0.021 4.329 4.350 -0.000 0.000 0.272 36 E C -0.279 176.436 176.600 0.193 0.000 1.043 36 E CA -0.022 56.448 56.400 0.115 0.000 0.895 36 E CB 0.422 30.153 29.700 0.052 0.000 1.011 36 E HN 0.692 nan 8.360 nan 0.000 0.432 37 Y N 2.974 123.385 120.300 0.185 0.000 2.535 37 Y HA 0.401 4.951 4.550 -0.000 0.000 0.266 37 Y C 0.099 176.103 175.900 0.173 0.000 1.088 37 Y CA -0.375 57.822 58.100 0.162 0.000 1.285 37 Y CB 0.592 39.144 38.460 0.154 0.000 1.166 37 Y HN 0.199 nan 8.280 nan 0.000 0.525 38 V N 1.868 121.738 119.914 -0.072 0.000 3.087 38 V HA 0.678 4.798 4.120 -0.000 0.000 0.306 38 V C -1.464 174.757 176.094 0.212 0.000 1.187 38 V CA -0.955 61.429 62.300 0.140 0.000 0.999 38 V CB 2.333 34.283 31.823 0.212 0.000 1.049 38 V HN 0.466 nan 8.190 nan 0.000 0.431 39 R N 4.261 124.948 120.500 0.312 0.000 2.663 39 R HA 0.479 4.819 4.340 -0.000 0.000 0.267 39 R C -2.671 173.766 176.300 0.229 0.000 1.038 39 R CA -0.510 55.752 56.100 0.269 0.000 0.886 39 R CB 2.008 32.371 30.300 0.104 0.000 1.249 39 R HN 0.691 nan 8.270 nan 0.000 0.463 40 F N 2.929 122.856 119.950 -0.038 0.000 2.477 40 F HA 0.406 4.933 4.527 0.000 0.000 0.335 40 F C -1.194 174.507 175.800 -0.164 0.000 1.130 40 F CA -0.691 57.121 58.000 -0.315 0.000 0.948 40 F CB 1.588 40.145 39.000 -0.739 0.000 1.154 40 F HN 0.485 nan 8.300 nan 0.000 0.439 41 D N 3.573 123.445 120.400 -0.881 0.000 2.440 41 D HA 0.132 4.772 4.640 -0.000 0.000 0.239 41 D C 0.917 176.740 176.300 -0.796 0.000 1.084 41 D CA 0.074 53.725 54.000 -0.582 0.000 0.843 41 D CB 2.000 42.593 40.800 -0.345 0.000 1.097 41 D HN 0.642 nan 8.370 nan 0.000 0.531 42 S N 2.862 118.272 115.700 -0.484 0.000 2.423 42 S HA -0.241 4.229 4.470 -0.000 0.000 0.238 42 S C 1.170 175.639 174.600 -0.219 0.000 1.028 42 S CA 1.136 59.185 58.200 -0.251 0.000 1.000 42 S CB 0.019 63.224 63.200 0.007 0.000 0.797 42 S HN 0.405 nan 8.310 nan 0.000 0.487 43 D N 0.821 121.086 120.400 -0.225 0.000 2.178 43 D HA 0.046 4.686 4.640 -0.000 0.000 0.202 43 D C 1.894 178.091 176.300 -0.171 0.000 0.974 43 D CA 0.764 54.664 54.000 -0.166 0.000 0.841 43 D CB -0.166 40.538 40.800 -0.159 0.000 0.953 43 D HN 0.380 nan 8.370 nan 0.000 0.478 44 V N -1.074 118.691 119.914 -0.248 0.000 2.599 44 V HA 0.182 4.302 4.120 -0.000 0.000 0.245 44 V C 1.998 177.978 176.094 -0.189 0.000 1.046 44 V CA 1.365 63.542 62.300 -0.206 0.000 1.065 44 V CB 0.033 31.722 31.823 -0.224 0.000 0.703 44 V HN 0.406 nan 8.190 nan 0.000 0.464 45 G N 0.194 108.806 108.800 -0.314 0.000 2.232 45 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.226 45 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.226 45 G C 0.288 175.230 174.900 0.071 0.000 0.996 45 G CA 0.436 45.467 45.100 -0.115 0.000 0.626 45 G HN 1.240 nan 8.290 nan 0.000 0.509 46 V N -3.304 116.587 119.914 -0.039 0.000 3.182 46 V HA 0.855 4.975 4.120 -0.000 0.000 0.308 46 V C 0.142 176.348 176.094 0.187 0.000 1.240 46 V CA -2.312 60.143 62.300 0.259 0.000 1.063 46 V CB 1.188 33.137 31.823 0.210 0.000 1.076 46 V HN 0.377 nan 8.190 nan 0.000 0.446 47 Y N 1.024 121.579 120.300 0.425 0.000 2.379 47 Y HA 0.693 5.243 4.550 -0.000 0.000 0.337 47 Y C 0.845 176.869 175.900 0.206 0.000 1.238 47 Y CA 0.169 58.504 58.100 0.392 0.000 1.405 47 Y CB 0.595 39.333 38.460 0.463 0.000 1.310 47 Y HN 0.460 nan 8.280 nan 0.000 0.569 48 R N 1.191 121.874 120.500 0.305 0.000 2.533 48 R HA 0.531 4.871 4.340 -0.000 0.000 0.288 48 R C -1.091 175.323 176.300 0.190 0.000 1.039 48 R CA -1.193 55.018 56.100 0.185 0.000 0.909 48 R CB 1.758 32.108 30.300 0.083 0.000 1.195 48 R HN 0.754 nan 8.270 nan 0.000 0.438 49 A N 2.302 125.217 122.820 0.160 0.000 2.488 49 A HA 0.266 4.585 4.320 -0.000 0.000 0.249 49 A C 0.944 178.605 177.584 0.128 0.000 1.083 49 A CA -0.217 51.912 52.037 0.154 0.000 0.768 49 A CB 0.466 19.538 19.000 0.118 0.000 1.017 49 A HN 0.484 nan 8.150 nan 0.000 0.496 50 V N 2.091 122.092 119.914 0.145 0.000 3.431 50 V HA 0.093 4.213 4.120 -0.000 0.000 0.253 50 V C 1.128 177.292 176.094 0.118 0.000 1.184 50 V CA 1.715 64.084 62.300 0.114 0.000 1.104 50 V CB -0.468 31.420 31.823 0.108 0.000 0.799 50 V HN 1.075 nan 8.190 nan 0.000 0.462 51 T N -4.400 110.243 114.554 0.148 0.000 2.841 51 T HA 0.437 4.787 4.350 -0.000 0.000 0.296 51 T C -2.432 172.330 174.700 0.103 0.000 1.166 51 T CA -1.598 60.577 62.100 0.125 0.000 1.007 51 T CB 1.853 70.813 68.868 0.153 0.000 1.253 51 T HN -0.194 nan 8.240 nan 0.000 0.511 52 P HA -0.116 nan 4.420 nan 0.000 0.216 52 P C 1.289 178.601 177.300 0.019 0.000 1.150 52 P CA 1.249 64.371 63.100 0.037 0.000 0.843 52 P CB -0.035 31.677 31.700 0.020 0.000 0.787 53 Q N -1.447 118.357 119.800 0.007 0.000 2.437 53 Q HA 0.027 4.367 4.340 -0.000 0.000 0.210 53 Q C 2.011 177.991 176.000 -0.034 0.000 0.972 53 Q CA 1.392 57.154 55.803 -0.069 0.000 0.903 53 Q CB -1.025 27.611 28.738 -0.171 0.000 0.967 53 Q HN 0.271 nan 8.270 nan 0.000 0.486 54 G N -0.567 108.301 108.800 0.113 0.000 2.986 54 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.213 54 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.213 54 G C 1.094 176.052 174.900 0.097 0.000 1.156 54 G CA -0.317 44.912 45.100 0.214 0.000 0.763 54 G HN 0.134 nan 8.290 nan 0.000 0.547 55 R N 0.864 121.396 120.500 0.052 0.000 2.080 55 R HA -0.083 4.257 4.340 -0.000 0.000 0.236 55 R C -0.222 176.076 176.300 -0.003 0.000 1.137 55 R CA 1.603 57.723 56.100 0.034 0.000 0.943 55 R CB -1.227 29.087 30.300 0.022 0.000 0.846 55 R HN 0.267 nan 8.270 nan 0.000 0.431 56 P HA -0.135 nan 4.420 nan 0.000 0.215 56 P C 1.523 178.740 177.300 -0.138 0.000 1.157 56 P CA 1.172 64.221 63.100 -0.085 0.000 0.868 56 P CB -0.040 31.585 31.700 -0.124 0.000 0.788 57 V N 0.285 120.066 119.914 -0.221 0.000 2.255 57 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 57 V C 2.502 178.355 176.094 -0.401 0.000 1.051 57 V CA 2.396 64.403 62.300 -0.487 0.000 1.018 57 V CB -1.924 29.585 31.823 -0.525 0.000 0.641 57 V HN 0.113 nan 8.190 nan 0.000 0.445 58 A N 0.745 123.508 122.820 -0.094 0.000 1.902 58 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 58 A C 2.299 179.944 177.584 0.102 0.000 1.181 58 A CA 1.995 54.097 52.037 0.108 0.000 0.623 58 A CB -0.595 18.531 19.000 0.211 0.000 0.818 58 A HN 0.792 nan 8.150 nan 0.000 0.443 59 E N -1.900 118.335 120.200 0.058 0.000 2.110 59 E HA -0.264 4.085 4.350 -0.000 0.000 0.193 59 E C 1.894 178.535 176.600 0.068 0.000 0.988 59 E CA 1.558 57.999 56.400 0.068 0.000 0.804 59 E CB -0.510 29.221 29.700 0.052 0.000 0.745 59 E HN 0.677 nan 8.360 nan 0.000 0.458 60 Y N 0.198 120.445 120.300 -0.088 0.000 2.184 60 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 60 Y C 1.719 177.640 175.900 0.036 0.000 1.129 60 Y CA 1.430 59.481 58.100 -0.081 0.000 1.144 60 Y CB -0.258 38.081 38.460 -0.201 0.000 0.995 60 Y HN 0.090 nan 8.280 nan 0.000 0.513 61 W N 0.971 122.138 121.300 -0.223 0.000 2.402 61 W HA -0.124 4.535 4.660 -0.000 0.000 0.286 61 W C 1.913 178.301 176.519 -0.219 0.000 1.221 61 W CA 0.991 58.115 57.345 -0.368 0.000 1.257 61 W CB -1.177 27.910 29.460 -0.622 0.000 1.120 61 W HN 0.176 nan 8.180 nan 0.000 0.551 62 N N 0.132 118.927 118.700 0.159 0.000 2.381 62 N HA -0.130 4.610 4.740 -0.000 0.000 0.182 62 N C 1.877 177.422 175.510 0.058 0.000 1.025 62 N CA 1.636 54.794 53.050 0.179 0.000 0.888 62 N CB -0.444 38.169 38.487 0.210 0.000 0.965 62 N HN 0.157 nan 8.380 nan 0.000 0.438 63 S N 0.113 115.790 115.700 -0.039 0.000 2.362 63 S HA -0.010 4.460 4.470 -0.000 0.000 0.221 63 S C 0.841 175.376 174.600 -0.107 0.000 1.032 63 S CA 0.250 58.405 58.200 -0.075 0.000 0.973 63 S CB -0.177 62.955 63.200 -0.115 0.000 0.849 63 S HN 0.048 nan 8.310 nan 0.000 0.465 64 Q N 2.178 121.857 119.800 -0.201 0.000 2.239 64 Q HA 0.155 4.495 4.340 -0.000 0.000 0.286 64 Q C 0.939 176.895 176.000 -0.073 0.000 1.102 64 Q CA 0.218 55.925 55.803 -0.160 0.000 0.936 64 Q CB 0.802 29.415 28.738 -0.210 0.000 1.127 64 Q HN 0.601 nan 8.270 nan 0.000 0.380 65 K N 3.477 123.848 120.400 -0.048 0.000 2.103 65 K HA -0.204 4.115 4.320 -0.000 0.000 0.207 65 K C 1.032 177.613 176.600 -0.032 0.000 1.048 65 K CA 1.489 57.761 56.287 -0.025 0.000 0.930 65 K CB 0.330 32.820 32.500 -0.017 0.000 0.716 65 K HN 0.561 nan 8.250 nan 0.000 0.444 66 E N -0.070 120.103 120.200 -0.046 0.000 2.047 66 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 66 E C 2.039 178.589 176.600 -0.084 0.000 0.987 66 E CA 1.287 57.654 56.400 -0.056 0.000 0.799 66 E CB 0.051 29.719 29.700 -0.053 0.000 0.752 66 E HN 0.086 nan 8.360 nan 0.000 0.449 67 V N 1.539 121.385 119.914 -0.113 0.000 2.252 67 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 67 V C 2.383 178.419 176.094 -0.097 0.000 1.056 67 V CA 1.646 63.841 62.300 -0.175 0.000 1.022 67 V CB -0.462 31.191 31.823 -0.283 0.000 0.641 67 V HN 0.241 nan 8.190 nan 0.000 0.445 68 L N 0.176 121.389 121.223 -0.017 0.000 2.017 68 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 68 L C 2.437 179.276 176.870 -0.052 0.000 1.073 68 L CA 1.992 56.850 54.840 0.030 0.000 0.745 68 L CB -0.758 41.356 42.059 0.093 0.000 0.894 68 L HN 0.402 nan 8.230 nan 0.000 0.432 69 E N -1.014 119.163 120.200 -0.039 0.000 2.150 69 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 69 E C 2.060 178.616 176.600 -0.073 0.000 0.985 69 E CA 0.851 57.229 56.400 -0.037 0.000 0.814 69 E CB -0.436 29.251 29.700 -0.022 0.000 0.752 69 E HN 0.675 nan 8.360 nan 0.000 0.466 70 G N 1.338 110.076 108.800 -0.104 0.000 2.402 70 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 70 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 70 G C 1.712 176.503 174.900 -0.182 0.000 1.162 70 G CA 0.738 45.767 45.100 -0.118 0.000 0.777 70 G HN 0.333 nan 8.290 nan 0.000 0.539 71 A N 0.757 123.377 122.820 -0.332 0.000 1.933 71 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 71 A C 2.428 179.714 177.584 -0.497 0.000 1.175 71 A CA 1.542 53.165 52.037 -0.689 0.000 0.628 71 A CB -0.318 17.762 19.000 -1.533 0.000 0.814 71 A HN 0.368 nan 8.150 nan 0.000 0.444 72 R N -0.761 119.601 120.500 -0.229 0.000 2.153 72 R HA 0.093 4.433 4.340 -0.000 0.000 0.218 72 R C 2.065 178.385 176.300 0.035 0.000 1.072 72 R CA 0.872 56.999 56.100 0.046 0.000 0.990 72 R CB -0.250 30.102 30.300 0.088 0.000 0.889 72 R HN 0.466 nan 8.270 nan 0.000 0.452 73 A N 0.181 122.992 122.820 -0.016 0.000 2.208 73 A HA 0.046 4.365 4.320 -0.000 0.000 0.209 73 A C 1.820 179.412 177.584 0.012 0.000 1.161 73 A CA 0.475 52.514 52.037 0.003 0.000 0.782 73 A CB -0.014 18.978 19.000 -0.013 0.000 0.816 73 A HN 0.112 nan 8.150 nan 0.000 0.477 74 S N -0.345 115.358 115.700 0.005 0.000 2.382 74 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 74 S C 1.828 176.470 174.600 0.070 0.000 1.027 74 S CA 1.394 59.612 58.200 0.030 0.000 0.991 74 S CB -0.295 62.919 63.200 0.023 0.000 0.823 74 S HN 0.383 nan 8.310 nan 0.000 0.469 75 V N 2.098 122.061 119.914 0.081 0.000 2.469 75 V HA -0.192 3.928 4.120 -0.000 0.000 0.251 75 V C 1.892 178.047 176.094 0.102 0.000 1.064 75 V CA 1.779 64.129 62.300 0.084 0.000 1.066 75 V CB -0.461 31.405 31.823 0.072 0.000 0.667 75 V HN 0.453 nan 8.190 nan 0.000 0.461 76 D N -0.880 119.573 120.400 0.087 0.000 2.369 76 D HA 0.013 4.653 4.640 -0.000 0.000 0.231 76 D C 2.363 178.727 176.300 0.107 0.000 0.967 76 D CA 0.489 54.546 54.000 0.096 0.000 0.905 76 D CB -0.118 40.724 40.800 0.068 0.000 1.044 76 D HN 0.306 nan 8.370 nan 0.000 0.487 77 R N 0.617 121.153 120.500 0.061 0.000 2.189 77 R HA -0.028 4.312 4.340 -0.000 0.000 0.223 77 R C 1.802 178.114 176.300 0.019 0.000 1.092 77 R CA 0.661 56.768 56.100 0.012 0.000 0.989 77 R CB 0.343 30.628 30.300 -0.026 0.000 0.876 77 R HN 0.127 nan 8.270 nan 0.000 0.457 78 V N -1.525 118.446 119.914 0.095 0.000 3.001 78 V HA -0.094 4.026 4.120 -0.000 0.000 0.228 78 V C 2.243 178.484 176.094 0.245 0.000 1.204 78 V CA 0.482 62.865 62.300 0.139 0.000 1.247 78 V CB -0.273 31.615 31.823 0.109 0.000 1.093 78 V HN 0.251 nan 8.190 nan 0.000 0.504 79 c N 0.743 119.490 118.600 0.245 0.000 2.455 79 c HA -0.127 4.443 4.570 -0.000 0.000 0.281 79 c C 2.898 177.300 174.090 0.520 0.000 1.237 79 c CA 1.165 57.725 56.329 0.384 0.000 1.726 79 c CB -1.131 41.485 42.510 0.176 0.000 2.068 79 c HN 0.457 nan 8.230 nan 0.000 0.466 80 R N -0.481 120.233 120.500 0.358 0.000 2.120 80 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 80 R C 2.053 178.492 176.300 0.231 0.000 1.123 80 R CA 1.611 57.888 56.100 0.294 0.000 0.975 80 R CB -0.590 29.814 30.300 0.173 0.000 0.866 80 R HN 0.731 nan 8.270 nan 0.000 0.446 81 H N 1.074 120.218 119.070 0.124 0.000 2.299 81 H HA -0.031 4.525 4.556 -0.000 0.000 0.302 81 H C 1.702 177.025 175.328 -0.007 0.000 1.078 81 H CA 1.864 57.944 56.048 0.054 0.000 1.323 81 H CB 0.002 29.788 29.762 0.040 0.000 1.381 81 H HN 0.041 nan 8.280 nan 0.000 0.498 82 N N -0.421 118.318 118.700 0.066 0.000 2.289 82 N HA -0.173 4.567 4.740 -0.000 0.000 0.184 82 N C 1.477 176.566 175.510 -0.703 0.000 1.016 82 N CA 0.969 53.831 53.050 -0.313 0.000 0.872 82 N CB -0.519 37.810 38.487 -0.264 0.000 0.973 82 N HN 0.459 nan 8.380 nan 0.000 0.433 83 Y N 1.683 121.758 120.300 -0.374 0.000 2.242 83 Y HA -0.099 4.451 4.550 -0.000 0.000 0.291 83 Y C 1.962 177.697 175.900 -0.275 0.000 1.137 83 Y CA 1.312 59.226 58.100 -0.310 0.000 1.181 83 Y CB 0.179 38.511 38.460 -0.213 0.000 0.989 83 Y HN -0.039 nan 8.280 nan 0.000 0.527 84 E N -0.735 119.459 120.200 -0.010 0.000 2.112 84 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 84 E C 2.405 178.891 176.600 -0.190 0.000 0.979 84 E CA 1.107 57.469 56.400 -0.063 0.000 0.814 84 E CB -0.506 29.146 29.700 -0.081 0.000 0.762 84 E HN 0.353 nan 8.360 nan 0.000 0.460 85 V N 0.271 119.999 119.914 -0.309 0.000 2.719 85 V HA -0.054 4.066 4.120 -0.000 0.000 0.252 85 V C 1.742 177.682 176.094 -0.256 0.000 1.065 85 V CA 1.725 63.852 62.300 -0.288 0.000 1.086 85 V CB -0.030 31.596 31.823 -0.328 0.000 0.700 85 V HN 0.297 nan 8.190 nan 0.000 0.467 86 A N -2.790 119.813 122.820 -0.362 0.000 1.704 86 A HA 0.167 4.487 4.320 -0.000 0.000 0.205 86 A C 1.691 179.161 177.584 -0.190 0.000 1.837 86 A CA 0.085 51.962 52.037 -0.266 0.000 1.364 86 A CB -0.233 18.634 19.000 -0.220 0.000 1.377 86 A HN 0.312 nan 8.150 nan 0.000 0.390 87 Y N 1.075 121.204 120.300 -0.285 0.000 2.181 87 Y HA -0.090 4.460 4.550 -0.000 0.000 0.288 87 Y C 2.378 177.940 175.900 -0.564 0.000 1.146 87 Y CA 1.166 58.991 58.100 -0.457 0.000 1.164 87 Y CB -0.913 37.108 38.460 -0.731 0.000 0.982 87 Y HN 0.404 nan 8.280 nan 0.000 0.515 88 R N 0.342 120.531 120.500 -0.519 0.000 2.103 88 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 88 R C 2.490 178.702 176.300 -0.146 0.000 1.142 88 R CA 1.687 57.591 56.100 -0.327 0.000 0.960 88 R CB -0.795 29.443 30.300 -0.104 0.000 0.858 88 R HN 0.447 nan 8.270 nan 0.000 0.439 89 G N 0.713 109.438 108.800 -0.127 0.000 2.402 89 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 89 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 89 G C 1.486 176.348 174.900 -0.064 0.000 1.162 89 G CA 0.693 45.744 45.100 -0.082 0.000 0.777 89 G HN 0.281 nan 8.290 nan 0.000 0.539 90 I N 0.553 121.086 120.570 -0.061 0.000 2.286 90 I HA -0.097 4.073 4.170 -0.000 0.000 0.248 90 I C 2.326 178.482 176.117 0.064 0.000 1.115 90 I CA 0.642 61.925 61.300 -0.027 0.000 1.392 90 I CB -0.152 37.864 38.000 0.027 0.000 1.065 90 I HN 0.092 nan 8.210 nan 0.000 0.418 91 L N 0.554 121.798 121.223 0.035 0.000 2.642 91 L HA -0.165 4.175 4.340 -0.000 0.000 0.236 91 L C 1.987 178.911 176.870 0.090 0.000 1.169 91 L CA 0.464 55.349 54.840 0.076 0.000 0.851 91 L CB -0.400 41.656 42.059 -0.006 0.000 0.968 91 L HN 0.364 nan 8.230 nan 0.000 0.453 92 Q N -0.513 119.326 119.800 0.066 0.000 2.384 92 Q HA 0.065 4.405 4.340 -0.000 0.000 0.207 92 Q C 0.788 176.846 176.000 0.097 0.000 0.904 92 Q CA 0.111 55.952 55.803 0.063 0.000 0.933 92 Q CB 0.032 28.784 28.738 0.023 0.000 1.077 92 Q HN 0.377 nan 8.270 nan 0.000 0.522 93 R N 1.891 122.467 120.500 0.126 0.000 2.502 93 R HA 0.022 4.362 4.340 -0.000 0.000 0.292 93 R C -0.625 175.849 176.300 0.291 0.000 0.998 93 R CA 0.440 56.626 56.100 0.144 0.000 1.056 93 R CB 0.425 30.760 30.300 0.059 0.000 0.939 93 R HN -0.191 nan 8.270 nan 0.000 0.411 94 R N 3.675 124.309 120.500 0.223 0.000 2.574 94 R HA 0.398 4.738 4.340 -0.000 0.000 0.288 94 R C -1.545 174.884 176.300 0.214 0.000 1.004 94 R CA -0.868 55.396 56.100 0.273 0.000 0.895 94 R CB 2.303 32.720 30.300 0.196 0.000 1.191 94 R HN 0.384 nan 8.270 nan 0.000 0.444 95 V N 3.021 123.089 119.914 0.256 0.000 2.488 95 V HA 0.236 4.356 4.120 -0.000 0.000 0.293 95 V C 0.055 176.189 176.094 0.066 0.000 1.027 95 V CA -0.933 61.460 62.300 0.154 0.000 0.862 95 V CB 1.976 33.905 31.823 0.177 0.000 1.008 95 V HN 0.625 nan 8.190 nan 0.000 0.428 96 E N 6.431 126.637 120.200 0.011 0.000 2.437 96 E HA 0.144 4.494 4.350 -0.000 0.000 0.263 96 E C -2.242 174.320 176.600 -0.063 0.000 1.030 96 E CA -1.113 55.241 56.400 -0.077 0.000 0.934 96 E CB 0.593 30.275 29.700 -0.030 0.000 0.943 96 E HN 0.448 nan 8.360 nan 0.000 0.444 97 P HA 0.056 nan 4.420 nan 0.000 0.277 97 P C -0.787 176.499 177.300 -0.023 0.000 1.240 97 P CA -0.391 62.677 63.100 -0.053 0.000 0.798 97 P CB 0.954 32.494 31.700 -0.267 0.000 0.979 98 T N 1.596 116.171 114.554 0.034 0.000 2.756 98 T HA 0.318 4.668 4.350 -0.000 0.000 0.290 98 T C -0.120 174.588 174.700 0.013 0.000 0.985 98 T CA -0.323 61.790 62.100 0.023 0.000 0.955 98 T CB 0.400 69.295 68.868 0.045 0.000 0.930 98 T HN 0.082 nan 8.240 nan 0.000 0.451 99 V N 4.310 124.216 119.914 -0.013 0.000 2.347 99 V HA 0.678 4.798 4.120 -0.000 0.000 0.280 99 V C 0.489 176.585 176.094 0.004 0.000 1.021 99 V CA -0.747 61.539 62.300 -0.025 0.000 0.847 99 V CB 1.220 33.002 31.823 -0.069 0.000 0.990 99 V HN 0.977 nan 8.190 nan 0.000 0.444 100 T N 5.094 119.661 114.554 0.022 0.000 2.893 100 T HA 0.753 5.103 4.350 -0.000 0.000 0.293 100 T C -0.888 173.857 174.700 0.074 0.000 1.027 100 T CA -0.488 61.644 62.100 0.055 0.000 0.988 100 T CB 1.355 70.260 68.868 0.060 0.000 1.043 100 T HN 0.370 nan 8.240 nan 0.000 0.461 101 I N 3.545 124.191 120.570 0.126 0.000 2.493 101 I HA 0.677 4.847 4.170 -0.000 0.000 0.298 101 I C -0.147 176.059 176.117 0.149 0.000 0.998 101 I CA -0.779 60.617 61.300 0.161 0.000 1.137 101 I CB 2.168 40.326 38.000 0.264 0.000 1.310 101 I HN 0.966 nan 8.210 nan 0.000 0.445 102 S N 4.474 120.206 115.700 0.052 0.000 2.556 102 S HA 0.539 5.009 4.470 -0.000 0.000 0.280 102 S C -3.107 171.442 174.600 -0.085 0.000 1.141 102 S CA -1.173 57.049 58.200 0.038 0.000 0.883 102 S CB 1.859 65.103 63.200 0.073 0.000 1.103 102 S HN 0.191 nan 8.310 nan 0.000 0.453 103 P HA 0.499 nan 4.420 nan 0.000 0.276 103 P C -0.336 176.923 177.300 -0.070 0.000 1.261 103 P CA -0.412 62.594 63.100 -0.157 0.000 0.800 103 P CB 0.766 32.417 31.700 -0.080 0.000 1.066 114 L N 1.418 122.512 121.223 -0.214 0.000 2.334 114 L HA 0.604 4.944 4.340 -0.000 0.000 0.273 114 L C -0.816 175.839 176.870 -0.359 0.000 1.013 114 L CA -0.866 53.813 54.840 -0.267 0.000 0.816 114 L CB 1.936 43.889 42.059 -0.176 0.000 1.278 114 L HN 0.189 nan 8.230 nan 0.000 0.431 115 L N 3.726 124.668 121.223 -0.469 0.000 2.346 115 L HA 0.584 4.924 4.340 -0.000 0.000 0.276 115 L C -0.782 175.946 176.870 -0.236 0.000 1.006 115 L CA -0.063 54.449 54.840 -0.546 0.000 0.817 115 L CB 1.822 43.303 42.059 -0.964 0.000 1.272 115 L HN 0.320 nan 8.230 nan 0.000 0.421 116 I N 3.691 124.235 120.570 -0.042 0.000 2.410 116 I HA 0.270 4.439 4.170 -0.000 0.000 0.286 116 I C -0.744 175.517 176.117 0.240 0.000 1.009 116 I CA -0.460 60.921 61.300 0.134 0.000 1.111 116 I CB 1.724 39.753 38.000 0.047 0.000 1.262 116 I HN 0.505 nan 8.210 nan 0.000 0.443 117 c N 5.301 124.099 118.600 0.329 0.000 2.227 117 c HA 0.363 4.933 4.570 -0.000 0.000 0.333 117 c C 0.876 174.994 174.090 0.046 0.000 1.145 117 c CA -0.173 56.205 56.329 0.082 0.000 1.643 117 c CB -0.550 41.797 42.510 -0.271 0.000 2.185 117 c HN 0.785 nan 8.230 nan 0.000 0.497 118 S N 5.124 120.854 115.700 0.050 0.000 2.473 118 S HA 0.414 4.884 4.470 -0.000 0.000 0.312 118 S C -0.289 174.342 174.600 0.052 0.000 1.087 118 S CA -0.410 57.825 58.200 0.059 0.000 1.077 118 S CB -0.013 63.225 63.200 0.064 0.000 1.065 118 S HN 0.669 nan 8.310 nan 0.000 0.510 119 V N 6.336 126.287 119.914 0.061 0.000 2.368 119 V HA 0.471 4.591 4.120 -0.000 0.000 0.266 119 V C 0.715 176.945 176.094 0.227 0.000 1.045 119 V CA -0.458 61.884 62.300 0.070 0.000 0.899 119 V CB 0.604 32.413 31.823 -0.023 0.000 1.006 119 V HN 0.931 nan 8.190 nan 0.000 0.470 120 T N 0.166 114.851 114.554 0.218 0.000 2.901 120 T HA 0.534 4.884 4.350 -0.000 0.000 0.293 120 T C -0.410 174.455 174.700 0.275 0.000 1.084 120 T CA -0.637 61.616 62.100 0.255 0.000 1.008 120 T CB 1.853 70.801 68.868 0.132 0.000 1.170 120 T HN 0.550 nan 8.240 nan 0.000 0.509 121 D N 0.601 121.105 120.400 0.174 0.000 2.705 121 D HA -0.123 4.517 4.640 -0.000 0.000 0.240 121 D C -0.345 176.072 176.300 0.196 0.000 1.137 121 D CA 1.123 55.192 54.000 0.115 0.000 0.677 121 D CB -1.575 39.277 40.800 0.085 0.000 1.049 121 D HN 0.612 nan 8.370 nan 0.000 0.427 122 F N -1.354 118.677 119.950 0.135 0.000 2.613 122 F HA 0.823 5.350 4.527 -0.000 0.000 0.342 122 F C -0.637 175.417 175.800 0.423 0.000 1.066 122 F CA -1.453 56.618 58.000 0.118 0.000 1.002 122 F CB 1.424 40.357 39.000 -0.111 0.000 1.319 122 F HN -0.084 nan 8.300 nan 0.000 0.495 123 Y N 1.067 121.653 120.300 0.476 0.000 2.457 123 Y HA 0.373 4.923 4.550 -0.000 0.000 0.322 123 Y C -2.960 173.273 175.900 0.555 0.000 1.218 123 Y CA -1.873 56.538 58.100 0.518 0.000 1.116 123 Y CB 1.766 40.434 38.460 0.346 0.000 1.335 123 Y HN 0.546 nan 8.280 nan 0.000 0.452 124 P HA 0.075 nan 4.420 nan 0.000 0.296 124 P C 0.430 177.602 177.300 -0.213 0.000 1.295 124 P CA 0.768 63.538 63.100 -0.550 0.000 0.754 124 P CB 0.728 32.182 31.700 -0.410 0.000 1.311 125 S N -2.415 112.939 115.700 -0.575 0.000 2.406 125 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 125 S C 0.674 175.140 174.600 -0.223 0.000 1.020 125 S CA 0.286 58.028 58.200 -0.763 0.000 0.965 125 S CB -1.084 61.466 63.200 -1.082 0.000 0.798 125 S HN 0.368 nan 8.310 nan 0.000 0.488 126 Q N 1.342 121.000 119.800 -0.237 0.000 2.304 126 Q HA 0.547 4.887 4.340 -0.000 0.000 0.315 126 Q C -0.678 175.209 176.000 -0.188 0.000 1.075 126 Q CA 0.647 56.327 55.803 -0.205 0.000 0.988 126 Q CB -0.018 28.578 28.738 -0.238 0.000 1.146 126 Q HN 0.569 nan 8.270 nan 0.000 0.383 127 I N 1.031 121.522 120.570 -0.132 0.000 2.785 127 I HA 0.313 4.482 4.170 -0.000 0.000 0.293 127 I C -1.718 174.335 176.117 -0.107 0.000 1.446 127 I CA -0.382 60.827 61.300 -0.152 0.000 1.028 127 I CB 1.853 39.706 38.000 -0.245 0.000 1.349 127 I HN 0.486 nan 8.210 nan 0.000 0.438 128 K N 5.612 125.957 120.400 -0.092 0.000 2.426 128 K HA 0.801 5.121 4.320 -0.000 0.000 0.254 128 K C -1.735 174.840 176.600 -0.041 0.000 0.936 128 K CA -0.780 55.478 56.287 -0.048 0.000 0.801 128 K CB 2.476 34.968 32.500 -0.014 0.000 1.139 128 K HN 0.328 nan 8.250 nan 0.000 0.424 129 V N 3.938 123.822 119.914 -0.050 0.000 2.483 129 V HA 0.457 4.576 4.120 -0.000 0.000 0.297 129 V C -0.476 175.571 176.094 -0.077 0.000 1.027 129 V CA -0.852 61.402 62.300 -0.076 0.000 0.855 129 V CB 1.666 33.415 31.823 -0.123 0.000 0.995 129 V HN 0.694 nan 8.190 nan 0.000 0.424 130 R N 2.600 123.063 120.500 -0.061 0.000 2.803 130 R HA 0.570 4.910 4.340 -0.000 0.000 0.276 130 R C -1.594 174.630 176.300 -0.126 0.000 0.978 130 R CA -0.614 55.427 56.100 -0.098 0.000 0.939 130 R CB 2.621 32.853 30.300 -0.113 0.000 1.179 130 R HN 0.619 nan 8.270 nan 0.000 0.472 131 W N 1.234 122.430 121.300 -0.174 0.000 2.627 131 W HA 0.501 5.160 4.660 -0.000 0.000 0.339 131 W C -0.868 175.475 176.519 -0.292 0.000 1.058 131 W CA -0.368 56.936 57.345 -0.069 0.000 1.223 131 W CB 1.377 30.814 29.460 -0.040 0.000 1.389 131 W HN 0.323 nan 8.180 nan 0.000 0.541 132 F N 1.852 122.108 119.950 0.510 0.000 2.581 132 F HA 0.411 4.938 4.527 -0.000 0.000 0.311 132 F C -0.270 175.674 175.800 0.240 0.000 1.113 132 F CA -1.161 57.007 58.000 0.280 0.000 0.935 132 F CB 2.177 41.284 39.000 0.179 0.000 1.232 132 F HN 0.100 nan 8.300 nan 0.000 0.445 133 R N 3.075 123.732 120.500 0.263 0.000 2.388 133 R HA 0.391 4.731 4.340 -0.000 0.000 0.314 133 R C -0.528 175.766 176.300 -0.011 0.000 0.959 133 R CA -0.312 55.753 56.100 -0.059 0.000 0.851 133 R CB 0.282 30.508 30.300 -0.123 0.000 1.168 133 R HN 0.761 nan 8.270 nan 0.000 0.472 134 N N 4.090 122.761 118.700 -0.048 0.000 2.740 134 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 134 N C -0.906 174.629 175.510 0.043 0.000 1.062 134 N CA 1.615 54.656 53.050 -0.015 0.000 0.704 134 N CB -0.844 37.619 38.487 -0.039 0.000 0.968 134 N HN 0.935 nan 8.380 nan 0.000 0.547 135 D N -2.266 118.187 120.400 0.089 0.000 2.911 135 D HA -0.192 4.448 4.640 -0.000 0.000 0.199 135 D C -0.141 176.318 176.300 0.265 0.000 1.041 135 D CA 1.194 55.223 54.000 0.048 0.000 1.013 135 D CB -0.988 39.793 40.800 -0.032 0.000 1.093 135 D HN 0.655 nan 8.370 nan 0.000 0.431 136 Q N 0.467 120.470 119.800 0.338 0.000 2.293 136 Q HA 0.377 4.717 4.340 -0.000 0.000 0.261 136 Q C 0.047 176.216 176.000 0.281 0.000 0.960 136 Q CA -0.428 55.551 55.803 0.294 0.000 0.882 136 Q CB 2.230 31.045 28.738 0.127 0.000 1.275 136 Q HN 0.167 nan 8.270 nan 0.000 0.445 137 E N 2.351 122.577 120.200 0.043 0.000 2.384 137 E HA -0.034 4.316 4.350 -0.000 0.000 0.266 137 E C -0.663 175.810 176.600 -0.212 0.000 1.012 137 E CA 0.008 56.102 56.400 -0.510 0.000 0.901 137 E CB 0.699 30.041 29.700 -0.597 0.000 0.967 137 E HN 0.326 nan 8.360 nan 0.000 0.435 138 E N 2.514 122.601 120.200 -0.188 0.000 2.175 138 E HA 0.131 4.481 4.350 -0.000 0.000 0.278 138 E C 0.153 176.717 176.600 -0.059 0.000 0.969 138 E CA -0.075 56.289 56.400 -0.059 0.000 0.796 138 E CB 1.942 31.646 29.700 0.006 0.000 1.104 138 E HN 0.780 nan 8.360 nan 0.000 0.395 139 T N -1.085 113.440 114.554 -0.047 0.000 3.280 139 T HA 0.301 4.651 4.350 -0.000 0.000 0.256 139 T C 0.943 175.626 174.700 -0.028 0.000 0.995 139 T CA 0.279 62.358 62.100 -0.036 0.000 1.144 139 T CB -0.100 68.742 68.868 -0.042 0.000 1.140 139 T HN 0.388 nan 8.240 nan 0.000 0.423 140 A N 0.935 123.737 122.820 -0.030 0.000 2.466 140 A HA 0.532 4.852 4.320 -0.000 0.000 0.238 140 A C 1.811 179.369 177.584 -0.044 0.000 1.074 140 A CA 0.535 52.554 52.037 -0.031 0.000 0.774 140 A CB -1.143 17.841 19.000 -0.027 0.000 1.015 140 A HN 1.851 nan 8.150 nan 0.000 0.498 141 G N -0.326 108.443 108.800 -0.051 0.000 2.245 141 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.264 141 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.264 141 G C 0.275 175.117 174.900 -0.096 0.000 0.985 141 G CA 0.361 45.413 45.100 -0.080 0.000 0.625 141 G HN 1.461 nan 8.290 nan 0.000 0.536 142 V N 1.231 121.113 119.914 -0.053 0.000 2.439 142 V HA 0.623 4.743 4.120 -0.000 0.000 0.282 142 V C 0.352 176.453 176.094 0.011 0.000 1.039 142 V CA -0.451 61.844 62.300 -0.009 0.000 0.913 142 V CB 1.737 33.602 31.823 0.070 0.000 0.983 142 V HN 0.458 nan 8.190 nan 0.000 0.460 143 V N 3.955 123.885 119.914 0.025 0.000 2.577 143 V HA 0.696 4.816 4.120 -0.000 0.000 0.303 143 V C -0.146 175.981 176.094 0.055 0.000 1.042 143 V CA -0.490 61.825 62.300 0.025 0.000 0.872 143 V CB 1.955 33.780 31.823 0.003 0.000 0.998 143 V HN 0.937 nan 8.190 nan 0.000 0.423 144 S N 1.892 117.621 115.700 0.048 0.000 2.542 144 S HA 0.769 5.239 4.470 -0.000 0.000 0.293 144 S C -0.054 174.571 174.600 0.042 0.000 1.089 144 S CA -0.232 58.002 58.200 0.056 0.000 0.961 144 S CB 1.964 65.197 63.200 0.055 0.000 1.062 144 S HN 1.077 nan 8.310 nan 0.000 0.483 145 T N 0.253 114.836 114.554 0.048 0.000 2.754 145 T HA 0.609 4.958 4.350 -0.000 0.000 0.286 145 T C -2.590 172.137 174.700 0.045 0.000 0.997 145 T CA -1.185 60.941 62.100 0.043 0.000 0.982 145 T CB -0.443 68.455 68.868 0.050 0.000 1.027 145 T HN 0.499 nan 8.240 nan 0.000 0.529 146 P HA 0.383 nan 4.420 nan 0.000 0.277 146 P C -0.542 176.794 177.300 0.059 0.000 1.271 146 P CA -0.956 62.167 63.100 0.038 0.000 0.795 146 P CB 0.227 31.944 31.700 0.028 0.000 1.101 147 L N 0.733 121.991 121.223 0.058 0.000 2.456 147 L HA 0.168 4.508 4.340 -0.000 0.000 0.272 147 L C -0.414 176.527 176.870 0.118 0.000 1.189 147 L CA 0.562 55.457 54.840 0.092 0.000 0.846 147 L CB -0.487 41.585 42.059 0.022 0.000 1.111 147 L HN 0.170 nan 8.230 nan 0.000 0.475 148 I N 5.202 125.864 120.570 0.152 0.000 2.378 148 I HA 0.376 4.546 4.170 -0.000 0.000 0.291 148 I C 0.055 176.247 176.117 0.126 0.000 0.992 148 I CA -0.685 60.683 61.300 0.114 0.000 1.154 148 I CB 1.317 39.359 38.000 0.070 0.000 1.315 148 I HN 0.554 nan 8.210 nan 0.000 0.448 149 R N 5.381 125.910 120.500 0.048 0.000 2.210 149 R HA 0.218 4.558 4.340 -0.000 0.000 0.338 149 R C 0.529 176.708 176.300 -0.201 0.000 1.062 149 R CA -0.335 55.669 56.100 -0.161 0.000 0.902 149 R CB 0.533 30.748 30.300 -0.141 0.000 1.050 149 R HN 0.594 nan 8.270 nan 0.000 0.461 150 N N 2.780 121.314 118.700 -0.276 0.000 2.331 150 N HA -0.044 4.696 4.740 -0.000 0.000 0.180 150 N C 1.107 176.506 175.510 -0.185 0.000 1.019 150 N CA 1.252 54.192 53.050 -0.183 0.000 0.881 150 N CB 0.247 38.638 38.487 -0.159 0.000 0.972 150 N HN 0.916 nan 8.380 nan 0.000 0.435 151 G N 1.251 109.886 108.800 -0.275 0.000 2.175 151 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 151 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 151 G C 0.025 174.798 174.900 -0.211 0.000 0.982 151 G CA 0.517 45.468 45.100 -0.248 0.000 0.641 151 G HN 0.534 nan 8.290 nan 0.000 0.527 152 D N -1.577 118.722 120.400 -0.168 0.000 2.559 152 D HA 0.316 4.956 4.640 -0.000 0.000 0.234 152 D C 0.662 177.021 176.300 0.100 0.000 1.226 152 D CA -0.947 53.047 54.000 -0.010 0.000 0.830 152 D CB -0.750 40.047 40.800 -0.005 0.000 1.028 152 D HN 0.700 nan 8.370 nan 0.000 0.492 153 W N 0.271 121.419 121.300 -0.254 0.000 3.910 153 W HA -0.209 4.451 4.660 -0.000 0.000 0.355 153 W C -0.178 176.178 176.519 -0.271 0.000 1.359 153 W CA 0.735 57.887 57.345 -0.322 0.000 0.732 153 W CB -2.632 26.593 29.460 -0.391 0.000 2.472 153 W HN 0.330 nan 8.180 nan 0.000 1.296 154 T N -3.283 111.140 114.554 -0.218 0.000 2.868 154 T HA 0.828 5.178 4.350 -0.000 0.000 0.306 154 T C -0.594 173.793 174.700 -0.522 0.000 1.224 154 T CA -0.994 61.005 62.100 -0.169 0.000 1.012 154 T CB 2.325 71.157 68.868 -0.059 0.000 1.221 154 T HN -0.028 nan 8.240 nan 0.000 0.499 155 F N 0.416 120.096 119.950 -0.450 0.000 2.661 155 F HA 0.830 5.357 4.527 -0.000 0.000 0.347 155 F C 0.125 175.537 175.800 -0.646 0.000 1.086 155 F CA -0.830 56.800 58.000 -0.617 0.000 1.016 155 F CB 1.986 40.451 39.000 -0.891 0.000 1.368 155 F HN 0.979 nan 8.300 nan 0.000 0.505 156 Q N 0.635 120.388 119.800 -0.078 0.000 2.633 156 Q HA 0.743 5.083 4.340 -0.000 0.000 0.289 156 Q C -2.026 174.147 176.000 0.288 0.000 0.940 156 Q CA -0.990 54.938 55.803 0.209 0.000 0.785 156 Q CB 3.203 32.017 28.738 0.126 0.000 1.467 156 Q HN 0.807 nan 8.270 nan 0.000 0.401 157 I N 1.298 122.056 120.570 0.313 0.000 2.743 157 I HA 0.407 4.577 4.170 -0.000 0.000 0.292 157 I C -1.996 174.202 176.117 0.135 0.000 1.343 157 I CA -1.005 60.419 61.300 0.206 0.000 1.038 157 I CB 1.795 39.932 38.000 0.229 0.000 1.311 157 I HN 0.727 nan 8.210 nan 0.000 0.426 158 L N 7.627 128.911 121.223 0.100 0.000 2.295 158 L HA 0.639 4.979 4.340 -0.000 0.000 0.285 158 L C -0.605 176.319 176.870 0.089 0.000 1.035 158 L CA -0.929 53.963 54.840 0.086 0.000 0.806 158 L CB 1.657 43.759 42.059 0.072 0.000 1.214 158 L HN 0.448 nan 8.230 nan 0.000 0.426 159 V N 4.608 124.591 119.914 0.115 0.000 2.445 159 V HA 0.408 4.528 4.120 -0.000 0.000 0.283 159 V C -0.303 175.995 176.094 0.339 0.000 1.014 159 V CA -0.437 61.965 62.300 0.169 0.000 0.852 159 V CB 1.494 33.383 31.823 0.110 0.000 1.021 159 V HN 0.732 nan 8.190 nan 0.000 0.435 160 M N 6.330 126.052 119.600 0.203 0.000 2.247 160 M HA 0.609 5.089 4.480 -0.000 0.000 0.326 160 M C -0.616 175.654 176.300 -0.049 0.000 1.134 160 M CA -0.215 55.143 55.300 0.096 0.000 1.136 160 M CB 1.303 33.900 32.600 -0.006 0.000 1.454 160 M HN 0.684 nan 8.290 nan 0.000 0.467 161 L N 1.927 122.930 121.223 -0.367 0.000 2.441 161 L HA 0.456 4.796 4.340 -0.000 0.000 0.270 161 L C -0.922 175.662 176.870 -0.476 0.000 0.973 161 L CA -0.268 54.202 54.840 -0.617 0.000 0.842 161 L CB 1.365 42.560 42.059 -1.440 0.000 1.239 161 L HN 0.521 nan 8.230 nan 0.000 0.406 162 E N 6.201 126.220 120.200 -0.303 0.000 2.376 162 E HA 0.311 4.661 4.350 -0.000 0.000 0.266 162 E C -0.425 176.014 176.600 -0.269 0.000 1.009 162 E CA 0.273 56.532 56.400 -0.236 0.000 0.902 162 E CB 1.131 30.743 29.700 -0.146 0.000 0.972 162 E HN 0.705 nan 8.360 nan 0.000 0.439 163 M N 1.266 120.704 119.600 -0.270 0.000 2.534 163 M HA 0.264 4.744 4.480 -0.000 0.000 0.280 163 M C -1.534 174.673 176.300 -0.155 0.000 1.217 163 M CA -0.589 54.564 55.300 -0.245 0.000 0.893 163 M CB 2.413 34.708 32.600 -0.508 0.000 1.730 163 M HN 0.331 nan 8.290 nan 0.000 0.483 164 T N 2.362 116.890 114.554 -0.043 0.000 2.833 164 T HA 0.699 5.049 4.350 -0.000 0.000 0.297 164 T C -2.677 172.077 174.700 0.090 0.000 1.015 164 T CA -1.097 61.005 62.100 0.004 0.000 0.963 164 T CB 1.005 69.880 68.868 0.012 0.000 0.955 164 T HN 0.657 nan 8.240 nan 0.000 0.449 165 P HA 0.275 nan 4.420 nan 0.000 0.271 165 P C -0.851 176.549 177.300 0.167 0.000 1.220 165 P CA -0.287 62.944 63.100 0.220 0.000 0.768 165 P CB 0.860 32.706 31.700 0.242 0.000 0.848 166 Q N 2.141 122.049 119.800 0.180 0.000 2.399 166 Q HA 0.304 4.644 4.340 -0.000 0.000 0.276 166 Q C 1.334 177.391 176.000 0.096 0.000 1.098 166 Q CA -0.906 54.961 55.803 0.107 0.000 0.827 166 Q CB 2.195 30.981 28.738 0.080 0.000 1.386 166 Q HN 0.416 nan 8.270 nan 0.000 0.443 167 R N 0.370 120.904 120.500 0.057 0.000 2.159 167 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 167 R C 1.485 177.799 176.300 0.022 0.000 1.131 167 R CA 1.707 57.827 56.100 0.034 0.000 0.982 167 R CB -0.072 30.239 30.300 0.019 0.000 0.868 167 R HN 0.738 nan 8.270 nan 0.000 0.453 168 G N -0.059 108.754 108.800 0.023 0.000 3.159 168 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.232 168 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.232 168 G C -0.325 174.576 174.900 0.002 0.000 1.116 168 G CA -0.348 44.756 45.100 0.007 0.000 0.767 168 G HN 0.092 nan 8.290 nan 0.000 0.547 169 D N 0.721 121.132 120.400 0.018 0.000 2.382 169 D HA 0.316 4.956 4.640 -0.000 0.000 0.245 169 D C -0.231 176.054 176.300 -0.026 0.000 1.120 169 D CA 0.307 54.281 54.000 -0.044 0.000 0.890 169 D CB 2.441 43.200 40.800 -0.068 0.000 1.201 169 D HN -0.123 nan 8.370 nan 0.000 0.433 170 V N 3.447 123.294 119.914 -0.110 0.000 2.378 170 V HA 0.211 4.331 4.120 -0.000 0.000 0.288 170 V C -0.722 175.356 176.094 -0.026 0.000 1.016 170 V CA -0.772 61.537 62.300 0.016 0.000 0.840 170 V CB 0.577 32.419 31.823 0.030 0.000 0.994 170 V HN 0.361 nan 8.190 nan 0.000 0.431 171 Y N 2.173 122.681 120.300 0.346 0.000 2.342 171 Y HA 0.640 5.190 4.550 -0.000 0.000 0.334 171 Y C 0.791 176.981 175.900 0.483 0.000 1.067 171 Y CA -0.361 57.993 58.100 0.423 0.000 1.128 171 Y CB 2.068 40.777 38.460 0.416 0.000 1.200 171 Y HN 0.541 nan 8.280 nan 0.000 0.464 172 T N 2.219 117.170 114.554 0.663 0.000 2.881 172 T HA 0.242 4.592 4.350 -0.000 0.000 0.290 172 T C -1.307 173.589 174.700 0.326 0.000 1.000 172 T CA -0.604 61.764 62.100 0.447 0.000 0.978 172 T CB 0.950 69.989 68.868 0.286 0.000 0.997 172 T HN 0.746 nan 8.240 nan 0.000 0.443 173 c N 5.187 123.759 118.600 -0.048 0.000 2.265 173 c HA 0.474 5.044 4.570 -0.000 0.000 0.332 173 c C -0.034 173.982 174.090 -0.123 0.000 1.248 173 c CA -0.548 55.489 56.329 -0.488 0.000 1.727 173 c CB -1.080 40.983 42.510 -0.745 0.000 2.348 173 c HN 0.960 nan 8.230 nan 0.000 0.519 174 H N 5.175 124.174 119.070 -0.119 0.000 2.541 174 H HA 0.608 5.164 4.556 -0.000 0.000 0.316 174 H C -1.315 173.965 175.328 -0.079 0.000 1.043 174 H CA -0.071 55.967 56.048 -0.016 0.000 1.232 174 H CB 1.435 31.310 29.762 0.188 0.000 1.406 174 H HN 0.555 nan 8.280 nan 0.000 0.469 175 V N 6.070 125.901 119.914 -0.138 0.000 2.487 175 V HA 0.280 4.400 4.120 -0.000 0.000 0.298 175 V C -0.190 175.838 176.094 -0.110 0.000 1.028 175 V CA -0.764 61.473 62.300 -0.104 0.000 0.860 175 V CB 1.955 33.679 31.823 -0.165 0.000 0.991 175 V HN 0.758 nan 8.190 nan 0.000 0.427 176 E N 3.402 123.586 120.200 -0.027 0.000 2.212 176 E HA 0.617 4.967 4.350 -0.000 0.000 0.268 176 E C -1.257 175.345 176.600 0.003 0.000 0.902 176 E CA -0.696 55.701 56.400 -0.004 0.000 0.779 176 E CB 2.492 32.222 29.700 0.051 0.000 1.172 176 E HN 0.736 nan 8.360 nan 0.000 0.409 177 H N 2.582 121.592 119.070 -0.100 0.000 3.064 177 H HA 0.166 4.722 4.556 -0.000 0.000 0.352 177 H C -2.296 173.005 175.328 -0.044 0.000 1.260 177 H CA -1.825 54.161 56.048 -0.104 0.000 1.160 177 H CB 2.304 31.977 29.762 -0.148 0.000 1.879 177 H HN 0.298 nan 8.280 nan 0.000 0.544 178 P HA -0.121 nan 4.420 nan 0.000 0.225 178 P C 0.877 178.232 177.300 0.092 0.000 1.148 178 P CA 1.160 64.188 63.100 -0.119 0.000 0.779 178 P CB 0.151 31.723 31.700 -0.213 0.000 0.780 179 S N -1.543 114.378 115.700 0.368 0.000 2.605 179 S HA 0.154 4.624 4.470 -0.000 0.000 0.217 179 S C 0.579 175.265 174.600 0.144 0.000 0.958 179 S CA -0.410 57.946 58.200 0.259 0.000 0.919 179 S CB -0.776 62.597 63.200 0.289 0.000 0.780 179 S HN 0.033 nan 8.310 nan 0.000 0.507 180 L N 1.731 123.027 121.223 0.122 0.000 2.313 180 L HA 0.429 4.769 4.340 -0.000 0.000 0.283 180 L C 1.164 178.051 176.870 0.028 0.000 1.013 180 L CA -0.619 54.251 54.840 0.051 0.000 0.816 180 L CB 1.726 43.800 42.059 0.025 0.000 1.236 180 L HN 0.096 nan 8.230 nan 0.000 0.419 181 Q N 0.842 120.652 119.800 0.016 0.000 2.119 181 Q HA -0.002 4.338 4.340 -0.000 0.000 0.201 181 Q C -0.069 175.931 176.000 -0.001 0.000 0.972 181 Q CA 0.861 56.670 55.803 0.009 0.000 0.847 181 Q CB 0.232 28.974 28.738 0.006 0.000 0.903 181 Q HN 0.613 nan 8.270 nan 0.000 0.433 182 S N 0.029 115.721 115.700 -0.013 0.000 2.549 182 S HA 0.418 4.888 4.470 -0.000 0.000 0.280 182 S C -2.593 171.968 174.600 -0.065 0.000 1.109 182 S CA -1.226 56.956 58.200 -0.030 0.000 0.905 182 S CB 1.877 65.058 63.200 -0.032 0.000 1.081 182 S HN -0.089 nan 8.310 nan 0.000 0.477 183 P HA 0.193 nan 4.420 nan 0.000 0.267 183 P C -0.879 176.273 177.300 -0.248 0.000 1.201 183 P CA -0.014 62.946 63.100 -0.234 0.000 0.775 183 P CB 0.336 31.762 31.700 -0.455 0.000 0.854 184 I N 1.478 121.893 120.570 -0.257 0.000 2.392 184 I HA 0.330 4.500 4.170 -0.000 0.000 0.295 184 I C 0.265 176.241 176.117 -0.236 0.000 0.985 184 I CA -0.188 60.999 61.300 -0.188 0.000 1.221 184 I CB 1.504 39.422 38.000 -0.136 0.000 1.366 184 I HN 0.366 nan 8.210 nan 0.000 0.467 185 T N 3.199 117.660 114.554 -0.155 0.000 2.937 185 T HA 0.629 4.979 4.350 -0.000 0.000 0.297 185 T C -0.787 173.891 174.700 -0.036 0.000 0.991 185 T CA -0.680 61.357 62.100 -0.107 0.000 0.990 185 T CB 1.338 70.154 68.868 -0.088 0.000 0.991 185 T HN 0.161 nan 8.240 nan 0.000 0.440 186 V N 3.250 123.159 119.914 -0.008 0.000 2.513 186 V HA 0.514 4.634 4.120 -0.000 0.000 0.299 186 V C 0.189 176.360 176.094 0.129 0.000 1.035 186 V CA -0.788 61.539 62.300 0.046 0.000 0.889 186 V CB 1.694 33.540 31.823 0.038 0.000 0.988 186 V HN 0.950 nan 8.190 nan 0.000 0.440 187 E N 2.053 122.347 120.200 0.158 0.000 2.232 187 E HA 0.489 4.839 4.350 -0.000 0.000 0.265 187 E C -1.610 175.203 176.600 0.355 0.000 1.001 187 E CA -0.613 55.928 56.400 0.236 0.000 0.870 187 E CB 2.314 32.101 29.700 0.144 0.000 1.175 187 E HN 0.642 nan 8.360 nan 0.000 0.407 188 W N 1.269 122.695 121.300 0.210 0.000 3.326 188 W HA 0.326 4.986 4.660 -0.000 0.000 0.333 188 W C -1.351 175.308 176.519 0.232 0.000 1.108 188 W CA -0.392 57.079 57.345 0.210 0.000 1.245 188 W CB 1.070 30.683 29.460 0.255 0.000 1.331 188 W HN 0.365 nan 8.180 nan 0.000 0.464 189 R N 3.626 123.874 120.500 -0.421 0.000 2.711 189 R HA 0.769 5.109 4.340 -0.000 0.000 0.284 189 R C 0.007 175.853 176.300 -0.757 0.000 0.968 189 R CA -0.928 54.984 56.100 -0.314 0.000 0.924 189 R CB 1.774 31.959 30.300 -0.192 0.000 1.162 189 R HN 0.508 nan 8.270 nan 0.000 0.465 190 A N 3.286 125.945 122.820 -0.268 0.000 2.580 190 A HA -0.054 4.266 4.320 -0.000 0.000 0.244 190 A C 0.248 177.665 177.584 -0.279 0.000 1.045 190 A CA 0.067 51.999 52.037 -0.174 0.000 0.761 190 A CB 0.013 19.044 19.000 0.053 0.000 0.962 190 A HN 0.543 nan 8.150 nan 0.000 0.512 191 Q N 0.000 119.647 119.800 -0.254 0.000 2.315 191 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 191 Q CA 0.000 55.707 55.803 -0.160 0.000 1.022 191 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481