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 3f1g_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.890 174.900 -0.016 0.000 0.946 2 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 3 N N 1.197 119.883 118.700 -0.024 0.000 2.604 3 N HA 0.292 5.032 4.740 -0.000 0.000 0.234 3 N C -0.107 175.365 175.510 -0.063 0.000 1.064 3 N CA -0.127 52.896 53.050 -0.045 0.000 1.202 3 N CB -0.216 38.242 38.487 -0.050 0.000 1.575 3 N HN 0.113 nan 8.380 nan 0.000 0.619 4 K N 1.422 121.772 120.400 -0.085 0.000 6.012 4 K HA -0.124 4.196 4.320 -0.000 0.000 0.567 4 K C -0.459 176.061 176.600 -0.133 0.000 1.451 4 K CA 0.045 56.265 56.287 -0.111 0.000 1.465 4 K CB -1.281 31.188 32.500 -0.052 0.000 1.828 4 K HN 0.453 nan 8.250 nan 0.000 0.335 5 I N -0.133 120.319 120.570 -0.198 0.000 3.004 5 I HA 0.103 4.272 4.170 -0.000 0.000 0.287 5 I C 0.713 176.747 176.117 -0.138 0.000 1.144 5 I CA -0.162 61.029 61.300 -0.183 0.000 1.353 5 I CB 0.347 38.186 38.000 -0.268 0.000 1.417 5 I HN 0.544 nan 8.210 nan 0.000 0.602 6 H N 6.516 125.454 119.070 -0.221 0.000 3.191 6 H HA 0.122 4.677 4.556 -0.000 0.000 0.261 6 H C -1.495 173.689 175.328 -0.240 0.000 1.013 6 H CA -0.940 54.916 56.048 -0.319 0.000 1.457 6 H CB 0.581 30.144 29.762 -0.331 0.000 1.535 6 H HN 0.426 nan 8.280 nan 0.000 0.518 7 P HA -0.301 nan 4.420 nan 0.000 0.218 7 P C 1.409 178.771 177.300 0.104 0.000 1.152 7 P CA 1.127 64.288 63.100 0.103 0.000 0.857 7 P CB 0.332 32.077 31.700 0.075 0.000 0.787 8 I N 0.567 121.177 120.570 0.067 0.000 2.045 8 I HA -0.165 4.005 4.170 -0.000 0.000 0.233 8 I C 2.809 178.837 176.117 -0.149 0.000 1.048 8 I CA 2.158 63.398 61.300 -0.099 0.000 1.313 8 I CB -2.445 35.375 38.000 -0.300 0.000 1.043 8 I HN 0.037 nan 8.210 nan 0.000 0.393 9 G N -0.051 108.613 108.800 -0.226 0.000 2.532 9 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.222 9 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.222 9 G C 1.628 176.530 174.900 0.002 0.000 1.102 9 G CA 0.488 45.486 45.100 -0.169 0.000 0.742 9 G HN 0.283 nan 8.290 nan 0.000 0.577 10 F N 1.623 121.497 119.950 -0.127 0.000 2.206 10 F HA 0.149 4.675 4.527 -0.000 0.000 0.298 10 F C 1.747 177.499 175.800 -0.080 0.000 1.090 10 F CA 0.423 58.372 58.000 -0.085 0.000 1.323 10 F CB 0.164 39.126 39.000 -0.063 0.000 1.028 10 F HN -0.010 nan 8.300 nan 0.000 0.492 11 R N 0.913 121.355 120.500 -0.097 0.000 3.179 11 R HA 0.160 4.500 4.340 -0.000 0.000 0.317 11 R C 1.576 177.766 176.300 -0.185 0.000 1.331 11 R CA -0.070 55.914 56.100 -0.193 0.000 1.184 11 R CB -0.478 29.740 30.300 -0.137 0.000 1.408 11 R HN 0.326 nan 8.270 nan 0.000 0.598 12 L N -0.241 120.856 121.223 -0.210 0.000 2.068 12 L HA 0.031 4.371 4.340 -0.000 0.000 0.204 12 L C 1.694 178.398 176.870 -0.276 0.000 1.076 12 L CA 1.772 56.396 54.840 -0.360 0.000 0.753 12 L CB -0.699 41.100 42.059 -0.433 0.000 0.910 12 L HN 0.362 nan 8.230 nan 0.000 0.439 13 G N -0.429 108.299 108.800 -0.120 0.000 3.186 13 G HA2 0.124 4.084 3.960 -0.000 0.000 0.214 13 G HA3 0.124 4.084 3.960 -0.000 0.000 0.214 13 G C 0.488 175.384 174.900 -0.007 0.000 1.222 13 G CA 0.174 45.274 45.100 0.000 0.000 0.921 13 G HN 0.314 nan 8.290 nan 0.000 0.504 14 I N -3.629 116.910 120.570 -0.051 0.000 3.266 14 I HA 0.212 4.382 4.170 -0.000 0.000 0.317 14 I C 1.256 177.340 176.117 -0.054 0.000 1.352 14 I CA -0.018 61.258 61.300 -0.040 0.000 0.908 14 I CB 0.578 38.538 38.000 -0.067 0.000 1.302 14 I HN 0.184 nan 8.210 nan 0.000 0.507 15 T N 1.432 115.965 114.554 -0.035 0.000 13.084 15 T HA -0.346 4.004 4.350 -0.000 0.000 0.413 15 T C 0.431 175.109 174.700 -0.037 0.000 1.448 15 T CA 2.099 64.180 62.100 -0.032 0.000 2.331 15 T CB -0.986 67.860 68.868 -0.036 0.000 2.773 15 T HN 0.778 nan 8.240 nan 0.000 0.614 16 R N 3.980 124.438 120.500 -0.070 0.000 2.296 16 R HA 0.312 4.652 4.340 -0.000 0.000 0.323 16 R C -0.720 175.503 176.300 -0.129 0.000 1.067 16 R CA 0.023 56.071 56.100 -0.087 0.000 0.946 16 R CB 0.069 30.305 30.300 -0.107 0.000 0.991 16 R HN 0.372 nan 8.270 nan 0.000 0.448 17 D N 2.928 123.309 120.400 -0.030 0.000 2.383 17 D HA 0.099 4.739 4.640 -0.000 0.000 0.248 17 D C -0.029 176.311 176.300 0.066 0.000 1.170 17 D CA -0.137 53.917 54.000 0.090 0.000 0.977 17 D CB 0.455 41.379 40.800 0.206 0.000 1.120 17 D HN 0.460 nan 8.370 nan 0.000 0.481 18 W N 1.531 122.815 121.300 -0.026 0.000 2.505 18 W HA -0.035 4.625 4.660 -0.000 0.000 0.332 18 W C 1.357 177.872 176.519 -0.007 0.000 1.434 18 W CA -0.101 57.222 57.345 -0.035 0.000 1.320 18 W CB 0.158 29.575 29.460 -0.070 0.000 1.363 18 W HN 0.515 nan 8.180 nan 0.000 0.565 19 E N 2.014 122.298 120.200 0.140 0.000 2.058 19 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 19 E C 0.864 177.572 176.600 0.181 0.000 0.997 19 E CA 1.028 57.508 56.400 0.133 0.000 0.801 19 E CB 0.096 29.848 29.700 0.088 0.000 0.746 19 E HN 0.082 nan 8.360 nan 0.000 0.450 20 S N -0.054 115.763 115.700 0.195 0.000 2.429 20 S HA 0.326 4.796 4.470 -0.000 0.000 0.302 20 S C -0.915 173.748 174.600 0.105 0.000 1.115 20 S CA -0.796 57.535 58.200 0.218 0.000 1.095 20 S CB 0.321 63.675 63.200 0.256 0.000 0.987 20 S HN 0.171 nan 8.310 nan 0.000 0.474 21 R N 4.766 125.330 120.500 0.108 0.000 2.518 21 R HA 0.640 4.980 4.340 -0.000 0.000 0.296 21 R C -0.274 176.036 176.300 0.017 0.000 1.080 21 R CA -0.878 55.163 56.100 -0.098 0.000 0.922 21 R CB 0.597 30.907 30.300 0.018 0.000 1.184 21 R HN 0.680 nan 8.270 nan 0.000 0.445 22 W N 1.302 122.542 121.300 -0.100 0.000 4.080 22 W HA 0.501 5.161 4.660 -0.000 0.000 0.386 22 W C -1.500 175.006 176.519 -0.021 0.000 2.473 22 W CA -1.027 56.281 57.345 -0.062 0.000 1.272 22 W CB 0.373 29.796 29.460 -0.061 0.000 1.755 22 W HN 0.437 nan 8.180 nan 0.000 0.585 23 Y N 0.776 121.287 120.300 0.352 0.000 2.620 23 Y HA 0.549 5.099 4.550 -0.000 0.000 0.331 23 Y C -0.671 175.408 175.900 0.299 0.000 1.173 23 Y CA -0.156 58.022 58.100 0.130 0.000 1.076 23 Y CB 1.079 39.555 38.460 0.028 0.000 1.336 23 Y HN 0.888 nan 8.280 nan 0.000 0.459 24 A N 1.884 124.390 122.820 -0.525 0.000 4.028 24 A HA 0.923 5.243 4.320 -0.000 0.000 0.281 24 A C -0.983 176.380 177.584 -0.369 0.000 1.061 24 A CA -0.267 51.670 52.037 -0.167 0.000 0.580 24 A CB 0.586 19.671 19.000 0.141 0.000 1.662 24 A HN 1.615 nan 8.150 nan 0.000 0.781 25 G N -1.041 107.735 108.800 -0.040 0.000 2.866 25 G HA2 0.526 4.486 3.960 -0.000 0.000 0.289 25 G HA3 0.526 4.486 3.960 -0.000 0.000 0.289 25 G C -0.706 174.235 174.900 0.069 0.000 1.396 25 G CA -0.110 44.990 45.100 0.000 0.000 0.848 25 G HN 1.019 nan 8.290 nan 0.000 0.515 26 K N -0.204 120.226 120.400 0.050 0.000 3.414 26 K HA 0.117 4.437 4.320 -0.000 0.000 0.297 26 K C 0.657 177.298 176.600 0.068 0.000 0.885 26 K CA 0.770 57.085 56.287 0.047 0.000 1.051 26 K CB -0.428 32.089 32.500 0.028 0.000 1.158 26 K HN 0.643 nan 8.250 nan 0.000 0.365 27 K N -1.658 118.804 120.400 0.103 0.000 2.325 27 K HA -0.033 4.287 4.320 -0.000 0.000 0.139 27 K C 0.967 177.672 176.600 0.176 0.000 2.050 27 K CA -0.462 55.895 56.287 0.117 0.000 1.231 27 K CB -0.245 32.299 32.500 0.074 0.000 2.204 27 K HN -0.005 nan 8.250 nan 0.000 0.512 28 Q N 0.374 120.277 119.800 0.171 0.000 2.304 28 Q HA 0.070 4.409 4.340 -0.000 0.000 0.204 28 Q C 1.726 177.898 176.000 0.287 0.000 0.936 28 Q CA 0.805 56.718 55.803 0.184 0.000 0.878 28 Q CB -0.378 28.420 28.738 0.100 0.000 0.983 28 Q HN 0.255 nan 8.270 nan 0.000 0.516 29 Y N 2.808 123.214 120.300 0.176 0.000 2.132 29 Y HA -0.322 4.228 4.550 -0.000 0.000 0.280 29 Y C 2.519 178.549 175.900 0.217 0.000 1.193 29 Y CA 2.126 60.375 58.100 0.249 0.000 1.157 29 Y CB -0.178 38.329 38.460 0.078 0.000 0.966 29 Y HN 0.044 nan 8.280 nan 0.000 0.511 30 R N -1.180 119.541 120.500 0.369 0.000 2.073 30 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 30 R C 2.255 178.572 176.300 0.028 0.000 1.134 30 R CA 1.992 58.173 56.100 0.135 0.000 0.952 30 R CB -0.369 29.905 30.300 -0.043 0.000 0.850 30 R HN 0.520 nan 8.270 nan 0.000 0.433 31 H N 0.080 119.228 119.070 0.130 0.000 2.355 31 H HA -0.019 4.536 4.556 -0.000 0.000 0.303 31 H C 2.308 177.662 175.328 0.043 0.000 1.061 31 H CA 1.392 57.482 56.048 0.069 0.000 1.368 31 H CB -0.122 29.657 29.762 0.028 0.000 1.412 31 H HN 0.190 nan 8.280 nan 0.000 0.523 32 L N 0.761 122.059 121.223 0.126 0.000 2.051 32 L HA -0.240 4.100 4.340 -0.000 0.000 0.214 32 L C 2.730 179.623 176.870 0.037 0.000 1.076 32 L CA 1.044 55.798 54.840 -0.143 0.000 0.758 32 L CB -0.652 41.046 42.059 -0.601 0.000 0.890 32 L HN 0.168 nan 8.230 nan 0.000 0.433 33 L N 0.126 121.547 121.223 0.329 0.000 1.994 33 L HA -0.191 4.148 4.340 -0.000 0.000 0.208 33 L C 2.405 179.397 176.870 0.203 0.000 1.071 33 L CA 1.526 56.592 54.840 0.377 0.000 0.745 33 L CB -0.684 41.635 42.059 0.434 0.000 0.892 33 L HN 0.127 nan 8.230 nan 0.000 0.431 34 L N -0.592 120.715 121.223 0.140 0.000 2.021 34 L HA -0.263 4.077 4.340 -0.000 0.000 0.215 34 L C 2.587 179.501 176.870 0.074 0.000 1.074 34 L CA 1.827 56.714 54.840 0.080 0.000 0.760 34 L CB -0.423 41.653 42.059 0.028 0.000 0.889 34 L HN 0.403 nan 8.230 nan 0.000 0.433 35 E N -0.385 119.854 120.200 0.066 0.000 2.028 35 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 35 E C 1.907 178.528 176.600 0.036 0.000 0.988 35 E CA 1.176 57.597 56.400 0.036 0.000 0.799 35 E CB -0.802 28.899 29.700 0.002 0.000 0.755 35 E HN 0.499 nan 8.360 nan 0.000 0.447 36 D N 0.733 121.158 120.400 0.041 0.000 2.157 36 D HA -0.212 4.428 4.640 -0.000 0.000 0.191 36 D C 2.000 178.359 176.300 0.098 0.000 1.004 36 D CA 1.504 55.549 54.000 0.075 0.000 0.854 36 D CB 0.014 40.926 40.800 0.186 0.000 0.936 36 D HN 0.039 nan 8.370 nan 0.000 0.446 37 Q N 0.440 120.305 119.800 0.109 0.000 1.975 37 Q HA -0.154 4.186 4.340 -0.000 0.000 0.205 37 Q C 2.267 178.309 176.000 0.070 0.000 0.990 37 Q CA 2.183 58.043 55.803 0.096 0.000 0.845 37 Q CB -0.239 28.554 28.738 0.092 0.000 0.913 37 Q HN 0.432 nan 8.270 nan 0.000 0.420 38 R N -0.261 120.273 120.500 0.056 0.000 2.159 38 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 38 R C 2.189 178.512 176.300 0.038 0.000 1.131 38 R CA 1.690 57.816 56.100 0.043 0.000 0.982 38 R CB -0.842 29.479 30.300 0.036 0.000 0.868 38 R HN 0.300 nan 8.270 nan 0.000 0.453 39 I N 1.315 121.908 120.570 0.039 0.000 2.179 39 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 39 I C 2.501 178.644 176.117 0.043 0.000 1.088 39 I CA 1.456 62.776 61.300 0.033 0.000 1.357 39 I CB -0.321 37.695 38.000 0.025 0.000 1.051 39 I HN 0.122 nan 8.210 nan 0.000 0.409 40 R N 0.964 121.499 120.500 0.058 0.000 2.096 40 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 40 R C 2.438 178.772 176.300 0.057 0.000 1.127 40 R CA 1.360 57.500 56.100 0.066 0.000 0.968 40 R CB -0.793 29.556 30.300 0.082 0.000 0.861 40 R HN 0.476 nan 8.270 nan 0.000 0.440 41 G N 1.818 110.648 108.800 0.051 0.000 2.433 41 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 41 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 41 G C 1.387 176.308 174.900 0.036 0.000 1.186 41 G CA 0.503 45.628 45.100 0.041 0.000 0.779 41 G HN 0.226 nan 8.290 nan 0.000 0.543 42 L N 0.436 121.679 121.223 0.033 0.000 2.127 42 L HA 0.029 4.369 4.340 -0.000 0.000 0.211 42 L C 2.554 179.446 176.870 0.036 0.000 1.089 42 L CA 1.428 56.286 54.840 0.030 0.000 0.757 42 L CB -0.227 41.847 42.059 0.025 0.000 0.899 42 L HN 0.205 nan 8.230 nan 0.000 0.434 43 L N -1.068 120.180 121.223 0.042 0.000 2.156 43 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 43 L C 2.627 179.536 176.870 0.066 0.000 1.095 43 L CA 0.646 55.516 54.840 0.049 0.000 0.770 43 L CB -0.682 41.407 42.059 0.049 0.000 0.914 43 L HN 0.298 nan 8.230 nan 0.000 0.439 44 E N 0.621 120.858 120.200 0.063 0.000 2.038 44 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 44 E C 1.782 178.426 176.600 0.074 0.000 1.000 44 E CA 1.207 57.648 56.400 0.068 0.000 0.803 44 E CB -0.069 29.652 29.700 0.035 0.000 0.750 44 E HN 0.334 nan 8.360 nan 0.000 0.448 45 K N 1.396 121.825 120.400 0.047 0.000 1.994 45 K HA -0.176 4.144 4.320 -0.000 0.000 0.229 45 K C 0.373 177.021 176.600 0.080 0.000 1.007 45 K CA 1.477 57.793 56.287 0.048 0.000 1.072 45 K CB -0.163 32.355 32.500 0.031 0.000 0.735 45 K HN -0.047 nan 8.250 nan 0.000 0.461 46 E N 0.792 121.028 120.200 0.059 0.000 1.791 46 E HA 0.117 4.467 4.350 -0.000 0.000 0.263 46 E C -0.268 176.366 176.600 0.057 0.000 1.213 46 E CA 0.097 56.531 56.400 0.055 0.000 0.991 46 E CB 0.416 30.136 29.700 0.034 0.000 1.068 46 E HN 0.336 nan 8.360 nan 0.000 0.417 47 L N 1.759 123.028 121.223 0.077 0.000 3.148 47 L HA -0.112 4.228 4.340 -0.000 0.000 0.392 47 L C 0.908 177.821 176.870 0.071 0.000 1.028 47 L CA 0.344 55.218 54.840 0.058 0.000 1.794 47 L CB -0.828 41.264 42.059 0.056 0.000 2.507 47 L HN 0.503 nan 8.230 nan 0.000 0.517 48 Y N 1.232 121.535 120.300 0.006 0.000 2.315 48 Y HA -0.102 4.448 4.550 -0.000 0.000 0.288 48 Y C 1.882 177.782 175.900 0.001 0.000 1.154 48 Y CA 1.901 60.003 58.100 0.003 0.000 1.229 48 Y CB -0.361 38.098 38.460 -0.002 0.000 0.980 48 Y HN 0.241 nan 8.280 nan 0.000 0.540 49 S N 0.058 115.627 115.700 -0.218 0.000 2.626 49 S HA 0.026 4.496 4.470 -0.000 0.000 0.245 49 S C 1.521 175.953 174.600 -0.279 0.000 0.973 49 S CA 0.703 58.725 58.200 -0.295 0.000 0.959 49 S CB -0.469 62.682 63.200 -0.082 0.000 0.762 49 S HN 0.646 nan 8.310 nan 0.000 0.539 50 A N 0.015 122.677 122.820 -0.262 0.000 2.474 50 A HA 0.642 4.962 4.320 -0.000 0.000 0.221 50 A C 1.160 178.656 177.584 -0.147 0.000 1.298 50 A CA 0.225 52.167 52.037 -0.157 0.000 1.008 50 A CB 0.283 19.235 19.000 -0.081 0.000 1.217 50 A HN 1.012 nan 8.150 nan 0.000 0.553 51 G N -0.064 108.618 108.800 -0.196 0.000 2.327 51 G HA2 0.015 3.975 3.960 -0.000 0.000 0.159 51 G HA3 0.015 3.975 3.960 -0.000 0.000 0.159 51 G C -0.203 174.695 174.900 -0.004 0.000 1.056 51 G CA -0.106 44.936 45.100 -0.097 0.000 0.751 51 G HN 1.181 nan 8.290 nan 0.000 0.488 52 L N 1.108 122.350 121.223 0.032 0.000 2.600 52 L HA 0.710 5.050 4.340 -0.000 0.000 0.278 52 L C 1.133 178.071 176.870 0.113 0.000 1.139 52 L CA 1.104 55.998 54.840 0.089 0.000 0.933 52 L CB 0.067 42.198 42.059 0.120 0.000 1.266 52 L HN 0.652 nan 8.230 nan 0.000 0.471 53 A N 6.018 128.897 122.820 0.099 0.000 2.250 53 A HA 0.293 4.613 4.320 -0.000 0.000 0.222 53 A C 1.099 178.742 177.584 0.097 0.000 1.768 53 A CA 0.027 52.115 52.037 0.085 0.000 0.660 53 A CB -0.175 18.859 19.000 0.056 0.000 1.318 53 A HN 0.664 nan 8.150 nan 0.000 0.527 54 R N -0.823 119.738 120.500 0.102 0.000 2.560 54 R HA 0.463 4.803 4.340 -0.000 0.000 0.270 54 R C -1.449 174.999 176.300 0.245 0.000 1.074 54 R CA 0.141 56.314 56.100 0.121 0.000 1.140 54 R CB 1.247 31.526 30.300 -0.036 0.000 1.073 54 R HN 0.402 nan 8.270 nan 0.000 0.527 55 V N 3.531 123.572 119.914 0.213 0.000 2.629 55 V HA 0.174 4.294 4.120 -0.000 0.000 0.263 55 V C -1.356 174.846 176.094 0.181 0.000 0.959 55 V CA -0.572 61.843 62.300 0.191 0.000 0.869 55 V CB 1.200 33.100 31.823 0.127 0.000 1.060 55 V HN 0.855 nan 8.190 nan 0.000 0.474 56 D N 4.818 125.353 120.400 0.225 0.000 2.339 56 D HA 0.559 5.199 4.640 -0.000 0.000 0.245 56 D C -0.416 175.976 176.300 0.154 0.000 1.115 56 D CA 0.004 54.126 54.000 0.204 0.000 0.917 56 D CB 0.878 41.838 40.800 0.266 0.000 1.192 56 D HN 0.435 nan 8.370 nan 0.000 0.428 57 I N 1.824 122.500 120.570 0.177 0.000 2.827 57 I HA 0.336 4.506 4.170 -0.000 0.000 0.298 57 I C -0.716 175.548 176.117 0.244 0.000 1.235 57 I CA -0.550 60.859 61.300 0.182 0.000 1.021 57 I CB 1.970 40.097 38.000 0.212 0.000 1.259 57 I HN 0.515 nan 8.210 nan 0.000 0.427 58 E N 4.222 124.527 120.200 0.176 0.000 2.331 58 E HA 0.714 5.064 4.350 -0.000 0.000 0.275 58 E C -1.118 175.501 176.600 0.032 0.000 0.895 58 E CA -0.756 55.758 56.400 0.189 0.000 0.753 58 E CB 3.378 33.150 29.700 0.120 0.000 1.216 58 E HN 0.446 nan 8.360 nan 0.000 0.434 59 R N 0.720 121.231 120.500 0.018 0.000 2.810 59 R HA 0.842 5.182 4.340 -0.000 0.000 0.266 59 R C -0.565 175.730 176.300 -0.010 0.000 1.061 59 R CA -0.284 55.705 56.100 -0.185 0.000 0.943 59 R CB 1.723 31.600 30.300 -0.705 0.000 1.237 59 R HN 0.554 nan 8.270 nan 0.000 0.459 60 A N -0.306 122.478 122.820 -0.061 0.000 3.445 60 A HA 0.420 4.740 4.320 -0.000 0.000 0.184 60 A C -1.192 176.391 177.584 -0.003 0.000 1.331 60 A CA 0.544 52.601 52.037 0.034 0.000 1.364 60 A CB -0.164 18.868 19.000 0.053 0.000 1.117 60 A HN 0.706 nan 8.150 nan 0.000 0.502 61 A N -0.163 122.640 122.820 -0.030 0.000 3.158 61 A HA 0.574 4.894 4.320 -0.000 0.000 0.302 61 A C -0.075 177.481 177.584 -0.047 0.000 1.162 61 A CA 0.834 52.852 52.037 -0.032 0.000 0.824 61 A CB -0.273 18.721 19.000 -0.011 0.000 1.322 61 A HN 0.764 nan 8.150 nan 0.000 0.510 62 D N 0.204 120.561 120.400 -0.073 0.000 2.880 62 D HA -0.189 4.451 4.640 -0.000 0.000 0.198 62 D C 0.433 176.693 176.300 -0.066 0.000 1.059 62 D CA 2.014 55.971 54.000 -0.071 0.000 1.019 62 D CB -0.674 40.095 40.800 -0.052 0.000 1.112 62 D HN 0.863 nan 8.370 nan 0.000 0.424 63 N N 0.624 119.287 118.700 -0.061 0.000 2.530 63 N HA 0.292 5.032 4.740 -0.000 0.000 0.273 63 N C -0.581 174.886 175.510 -0.072 0.000 1.173 63 N CA -0.067 52.952 53.050 -0.051 0.000 0.967 63 N CB 1.847 40.316 38.487 -0.030 0.000 1.109 63 N HN 0.018 nan 8.380 nan 0.000 0.453 64 V N 0.457 120.336 119.914 -0.058 0.000 2.559 64 V HA 0.424 4.544 4.120 -0.000 0.000 0.289 64 V C -0.130 175.945 176.094 -0.031 0.000 1.036 64 V CA -0.962 61.298 62.300 -0.066 0.000 0.887 64 V CB 1.068 32.842 31.823 -0.083 0.000 1.022 64 V HN 1.005 nan 8.190 nan 0.000 0.442 65 A N 3.934 126.749 122.820 -0.008 0.000 2.322 65 A HA 0.786 5.106 4.320 -0.000 0.000 0.269 65 A C 0.195 177.789 177.584 0.016 0.000 1.094 65 A CA -0.224 51.819 52.037 0.010 0.000 0.807 65 A CB 1.201 20.221 19.000 0.034 0.000 1.047 65 A HN 1.199 nan 8.150 nan 0.000 0.487 66 V N 1.224 121.142 119.914 0.006 0.000 3.187 66 V HA 0.069 4.189 4.120 -0.000 0.000 0.402 66 V C 0.178 176.260 176.094 -0.018 0.000 1.457 66 V CA -0.183 62.121 62.300 0.007 0.000 1.409 66 V CB -0.266 31.556 31.823 -0.002 0.000 1.218 66 V HN 0.829 nan 8.190 nan 0.000 0.595 67 T N 2.012 116.544 114.554 -0.037 0.000 2.736 67 T HA 0.192 4.542 4.350 -0.000 0.000 0.275 67 T C 0.143 174.709 174.700 -0.222 0.000 0.962 67 T CA 0.627 62.641 62.100 -0.143 0.000 1.214 67 T CB 0.830 69.600 68.868 -0.162 0.000 0.904 67 T HN 0.148 nan 8.240 nan 0.000 0.529 68 V N 6.364 126.160 119.914 -0.197 0.000 2.333 68 V HA 0.172 4.292 4.120 -0.000 0.000 0.274 68 V C 0.429 176.424 176.094 -0.165 0.000 1.028 68 V CA -0.891 61.339 62.300 -0.116 0.000 0.851 68 V CB 0.327 32.137 31.823 -0.022 0.000 1.000 68 V HN 0.846 nan 8.190 nan 0.000 0.456 69 H N 4.237 123.325 119.070 0.030 0.000 2.620 69 H HA 0.535 5.091 4.556 -0.000 0.000 0.313 69 H C -0.543 174.796 175.328 0.018 0.000 1.075 69 H CA -0.336 55.726 56.048 0.023 0.000 1.397 69 H CB 1.651 31.428 29.762 0.025 0.000 1.446 69 H HN 0.363 nan 8.280 nan 0.000 0.493 70 V N 1.402 121.376 119.914 0.100 0.000 2.962 70 V HA 0.267 4.387 4.120 -0.000 0.000 0.313 70 V C 0.897 177.011 176.094 0.034 0.000 1.099 70 V CA -0.592 61.738 62.300 0.051 0.000 0.971 70 V CB 1.837 33.669 31.823 0.016 0.000 1.028 70 V HN 0.899 nan 8.190 nan 0.000 0.430 71 A N 2.349 125.176 122.820 0.011 0.000 2.072 71 A HA 0.116 4.436 4.320 -0.000 0.000 0.216 71 A C 1.094 178.671 177.584 -0.012 0.000 1.156 71 A CA 0.972 53.009 52.037 -0.000 0.000 0.701 71 A CB -0.006 18.988 19.000 -0.012 0.000 0.816 71 A HN 0.673 nan 8.150 nan 0.000 0.458 72 K N 0.328 120.715 120.400 -0.022 0.000 2.687 72 K HA 0.272 4.592 4.320 -0.000 0.000 0.197 72 K C -2.328 174.258 176.600 -0.022 0.000 1.049 72 K CA -1.808 54.463 56.287 -0.026 0.000 1.030 72 K CB 1.487 33.962 32.500 -0.042 0.000 1.261 72 K HN -0.001 nan 8.250 nan 0.000 0.565 73 P HA -0.128 nan 4.420 nan 0.000 0.219 73 P C 1.253 178.543 177.300 -0.015 0.000 1.146 73 P CA 1.177 64.270 63.100 -0.012 0.000 0.808 73 P CB 0.259 31.954 31.700 -0.008 0.000 0.779 74 G N 0.597 109.387 108.800 -0.016 0.000 2.469 74 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 74 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 74 G C 1.610 176.499 174.900 -0.018 0.000 1.136 74 G CA 0.868 45.958 45.100 -0.016 0.000 0.759 74 G HN 0.236 nan 8.290 nan 0.000 0.562 75 V N 0.886 120.786 119.914 -0.023 0.000 2.871 75 V HA -0.081 4.039 4.120 -0.000 0.000 0.256 75 V C 2.837 178.920 176.094 -0.019 0.000 1.082 75 V CA 1.443 63.728 62.300 -0.025 0.000 1.105 75 V CB 0.219 32.020 31.823 -0.038 0.000 0.713 75 V HN 0.427 nan 8.190 nan 0.000 0.473 76 V N -2.505 117.399 119.914 -0.017 0.000 3.506 76 V HA 0.168 4.287 4.120 -0.000 0.000 0.263 76 V C 1.715 177.802 176.094 -0.012 0.000 1.203 76 V CA 1.152 63.445 62.300 -0.013 0.000 1.133 76 V CB -0.148 31.667 31.823 -0.013 0.000 0.802 76 V HN 0.414 nan 8.190 nan 0.000 0.459 77 I N 0.634 121.196 120.570 -0.012 0.000 2.947 77 I HA 0.570 4.740 4.170 -0.000 0.000 0.263 77 I C 1.818 177.929 176.117 -0.010 0.000 1.130 77 I CA 0.987 62.281 61.300 -0.011 0.000 1.448 77 I CB -0.206 37.787 38.000 -0.012 0.000 1.222 77 I HN 0.527 nan 8.210 nan 0.000 0.453 78 G N 2.364 111.158 108.800 -0.010 0.000 2.603 78 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.245 78 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.245 78 G C 0.768 175.663 174.900 -0.009 0.000 1.195 78 G CA 0.204 45.298 45.100 -0.009 0.000 0.953 78 G HN 0.229 nan 8.290 nan 0.000 0.566 79 R N 1.734 122.229 120.500 -0.007 0.000 2.225 79 R HA 0.420 4.760 4.340 -0.000 0.000 0.194 79 R C 1.748 178.044 176.300 -0.006 0.000 0.957 79 R CA 1.901 57.997 56.100 -0.007 0.000 1.042 79 R CB 0.227 30.523 30.300 -0.006 0.000 1.004 79 R HN 1.983 nan 8.270 nan 0.000 0.509 80 G N -0.907 107.889 108.800 -0.007 0.000 4.449 80 G HA2 0.200 4.160 3.960 -0.000 0.000 0.195 80 G HA3 0.200 4.160 3.960 -0.000 0.000 0.195 80 G C 0.311 175.207 174.900 -0.007 0.000 0.806 80 G CA 0.020 45.116 45.100 -0.006 0.000 0.774 80 G HN 0.596 nan 8.290 nan 0.000 0.508 81 G N 0.108 108.904 108.800 -0.007 0.000 3.669 81 G HA2 0.356 4.316 3.960 -0.000 0.000 0.230 81 G HA3 0.356 4.316 3.960 -0.000 0.000 0.230 81 G C -0.082 174.815 174.900 -0.006 0.000 2.671 81 G CA 0.534 45.630 45.100 -0.007 0.000 0.975 81 G HN 0.205 nan 8.290 nan 0.000 0.448 82 E N -0.395 119.802 120.200 -0.006 0.000 3.249 82 E HA 0.252 4.602 4.350 -0.000 0.000 0.184 82 E C 2.008 178.605 176.600 -0.005 0.000 1.163 82 E CA 0.090 56.487 56.400 -0.005 0.000 1.353 82 E CB -0.142 29.555 29.700 -0.005 0.000 1.466 82 E HN 0.079 nan 8.360 nan 0.000 0.502 83 R N 1.400 121.897 120.500 -0.006 0.000 2.091 83 R HA -0.089 4.251 4.340 -0.000 0.000 0.238 83 R C 2.076 178.373 176.300 -0.005 0.000 1.136 83 R CA 1.320 57.417 56.100 -0.005 0.000 0.959 83 R CB -0.814 29.482 30.300 -0.007 0.000 0.856 83 R HN 0.313 nan 8.270 nan 0.000 0.437 84 I N 0.240 120.806 120.570 -0.007 0.000 2.179 84 I HA -0.139 4.031 4.170 -0.000 0.000 0.242 84 I C 1.906 178.019 176.117 -0.008 0.000 1.088 84 I CA 1.630 62.925 61.300 -0.009 0.000 1.357 84 I CB -0.302 37.692 38.000 -0.011 0.000 1.051 84 I HN 0.061 nan 8.210 nan 0.000 0.409 85 R N 0.267 120.763 120.500 -0.007 0.000 2.062 85 R HA -0.061 4.279 4.340 -0.000 0.000 0.229 85 R C 2.399 178.695 176.300 -0.005 0.000 1.128 85 R CA 1.780 57.876 56.100 -0.007 0.000 0.960 85 R CB -0.937 29.359 30.300 -0.007 0.000 0.855 85 R HN 0.503 nan 8.270 nan 0.000 0.432 86 V N -0.736 119.175 119.914 -0.004 0.000 2.380 86 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 86 V C 1.882 177.975 176.094 -0.002 0.000 1.063 86 V CA 1.816 64.115 62.300 -0.003 0.000 1.055 86 V CB -0.781 31.041 31.823 -0.001 0.000 0.657 86 V HN 0.197 nan 8.190 nan 0.000 0.455 87 L N -0.312 120.910 121.223 -0.001 0.000 2.044 87 L HA -0.060 4.279 4.340 -0.000 0.000 0.205 87 L C 3.087 179.955 176.870 -0.002 0.000 1.075 87 L CA 1.986 56.826 54.840 0.000 0.000 0.747 87 L CB -0.662 41.398 42.059 0.001 0.000 0.903 87 L HN 0.193 nan 8.230 nan 0.000 0.435 88 R N 0.002 120.499 120.500 -0.005 0.000 2.113 88 R HA -0.260 4.080 4.340 -0.000 0.000 0.244 88 R C 2.167 178.463 176.300 -0.008 0.000 1.142 88 R CA 1.912 58.007 56.100 -0.008 0.000 0.953 88 R CB -0.469 29.825 30.300 -0.010 0.000 0.860 88 R HN 0.322 nan 8.270 nan 0.000 0.438 89 E N 1.386 121.583 120.200 -0.006 0.000 2.000 89 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 89 E C 1.764 178.361 176.600 -0.005 0.000 1.011 89 E CA 1.776 58.173 56.400 -0.006 0.000 0.836 89 E CB -0.184 29.513 29.700 -0.005 0.000 0.778 89 E HN 0.148 nan 8.360 nan 0.000 0.462 90 E N 0.613 120.811 120.200 -0.002 0.000 2.219 90 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 90 E C 2.272 178.871 176.600 -0.001 0.000 0.998 90 E CA 0.835 57.235 56.400 -0.000 0.000 0.818 90 E CB -0.556 29.146 29.700 0.002 0.000 0.741 90 E HN 0.421 nan 8.360 nan 0.000 0.477 91 L N 0.407 121.629 121.223 -0.002 0.000 1.961 91 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 91 L C 2.244 179.109 176.870 -0.008 0.000 1.075 91 L CA 1.685 56.524 54.840 -0.003 0.000 0.749 91 L CB -0.357 41.699 42.059 -0.004 0.000 0.890 91 L HN 0.116 nan 8.230 nan 0.000 0.433 92 A N -0.684 122.130 122.820 -0.011 0.000 2.121 92 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 92 A C 2.193 179.769 177.584 -0.012 0.000 1.154 92 A CA 1.402 53.430 52.037 -0.015 0.000 0.679 92 A CB -0.544 18.445 19.000 -0.018 0.000 0.795 92 A HN 0.492 nan 8.150 nan 0.000 0.458 93 K N -0.313 120.082 120.400 -0.009 0.000 2.585 93 K HA 0.015 4.335 4.320 -0.000 0.000 0.194 93 K C 0.654 177.251 176.600 -0.005 0.000 1.037 93 K CA 0.979 57.262 56.287 -0.007 0.000 0.964 93 K CB -0.181 32.316 32.500 -0.004 0.000 0.787 93 K HN 0.558 nan 8.250 nan 0.000 0.488 94 L N -1.141 120.078 121.223 -0.006 0.000 3.284 94 L HA 0.165 4.505 4.340 -0.000 0.000 0.294 94 L C -0.202 176.664 176.870 -0.007 0.000 1.183 94 L CA -0.358 54.480 54.840 -0.004 0.000 1.056 94 L CB 1.270 43.329 42.059 0.001 0.000 1.513 94 L HN -0.094 nan 8.230 nan 0.000 0.601 95 T N -0.115 114.431 114.554 -0.013 0.000 2.855 95 T HA 0.455 4.805 4.350 -0.000 0.000 0.281 95 T C 0.814 175.498 174.700 -0.026 0.000 1.007 95 T CA -0.319 61.769 62.100 -0.021 0.000 1.009 95 T CB 2.062 70.913 68.868 -0.029 0.000 0.983 95 T HN 0.140 nan 8.240 nan 0.000 0.455 96 G N 2.496 111.278 108.800 -0.031 0.000 3.530 96 G HA2 0.310 4.270 3.960 -0.000 0.000 0.269 96 G HA3 0.310 4.270 3.960 -0.000 0.000 0.269 96 G C 0.161 175.037 174.900 -0.040 0.000 1.314 96 G CA -0.394 44.686 45.100 -0.033 0.000 1.441 96 G HN 0.406 nan 8.290 nan 0.000 0.595 97 K N -0.127 120.248 120.400 -0.042 0.000 2.439 97 K HA 0.311 4.631 4.320 -0.000 0.000 0.260 97 K C -0.992 175.583 176.600 -0.042 0.000 1.032 97 K CA -1.039 55.218 56.287 -0.050 0.000 0.882 97 K CB 1.079 33.537 32.500 -0.070 0.000 1.420 97 K HN -0.077 nan 8.250 nan 0.000 0.455 98 N N 1.786 120.460 118.700 -0.044 0.000 2.420 98 N HA 0.162 4.902 4.740 -0.000 0.000 0.249 98 N C 0.246 175.734 175.510 -0.037 0.000 1.033 98 N CA -0.158 52.871 53.050 -0.035 0.000 0.944 98 N CB 1.259 39.727 38.487 -0.032 0.000 1.113 98 N HN 0.414 nan 8.380 nan 0.000 0.502 99 V N 0.051 119.947 119.914 -0.031 0.000 3.503 99 V HA 0.987 5.107 4.120 -0.000 0.000 0.294 99 V C 0.019 176.099 176.094 -0.022 0.000 1.102 99 V CA -0.885 61.398 62.300 -0.028 0.000 0.979 99 V CB 1.316 33.125 31.823 -0.024 0.000 1.240 99 V HN 0.649 nan 8.190 nan 0.000 0.444 100 A N 1.241 124.049 122.820 -0.019 0.000 2.330 100 A HA 0.454 4.774 4.320 -0.000 0.000 0.303 100 A C -0.781 176.791 177.584 -0.019 0.000 1.150 100 A CA -0.499 51.528 52.037 -0.017 0.000 0.921 100 A CB -0.089 18.901 19.000 -0.016 0.000 1.462 100 A HN 0.941 nan 8.150 nan 0.000 0.388 101 L N 2.975 124.186 121.223 -0.018 0.000 2.511 101 L HA 0.086 4.426 4.340 -0.000 0.000 0.239 101 L C 0.229 177.080 176.870 -0.031 0.000 1.400 101 L CA -0.510 54.317 54.840 -0.021 0.000 1.226 101 L CB -0.799 41.250 42.059 -0.016 0.000 1.475 101 L HN 0.598 nan 8.230 nan 0.000 0.428 102 N N 0.845 119.522 118.700 -0.039 0.000 2.374 102 N HA 0.099 4.839 4.740 -0.000 0.000 0.241 102 N C -0.331 175.132 175.510 -0.079 0.000 1.262 102 N CA 0.198 53.216 53.050 -0.053 0.000 0.880 102 N CB 1.521 39.974 38.487 -0.057 0.000 1.105 102 N HN -0.001 nan 8.380 nan 0.000 0.438 103 V N 1.626 121.494 119.914 -0.077 0.000 2.567 103 V HA 0.157 4.277 4.120 -0.000 0.000 0.298 103 V C 0.078 176.124 176.094 -0.080 0.000 1.047 103 V CA -0.790 61.458 62.300 -0.087 0.000 0.880 103 V CB 1.797 33.591 31.823 -0.047 0.000 1.009 103 V HN 0.526 nan 8.190 nan 0.000 0.429 104 Q N 2.486 122.214 119.800 -0.120 0.000 2.185 104 Q HA 0.498 4.838 4.340 -0.000 0.000 0.225 104 Q C 0.011 176.021 176.000 0.016 0.000 0.983 104 Q CA -0.207 55.577 55.803 -0.032 0.000 0.950 104 Q CB 2.015 30.772 28.738 0.031 0.000 1.176 104 Q HN 0.876 nan 8.270 nan 0.000 0.510 105 E N -0.594 119.633 120.200 0.045 0.000 3.552 105 E HA 0.449 4.799 4.350 -0.000 0.000 0.264 105 E C -1.106 175.535 176.600 0.068 0.000 1.170 105 E CA -0.565 55.860 56.400 0.042 0.000 1.313 105 E CB 1.110 30.825 29.700 0.025 0.000 1.522 105 E HN 0.276 nan 8.360 nan 0.000 0.653 106 V N 2.510 122.450 119.914 0.043 0.000 2.568 106 V HA 0.005 4.125 4.120 -0.000 0.000 0.276 106 V C -0.021 176.084 176.094 0.018 0.000 1.002 106 V CA -0.531 61.791 62.300 0.036 0.000 0.879 106 V CB 1.121 32.963 31.823 0.032 0.000 1.040 106 V HN 0.575 nan 8.190 nan 0.000 0.457 107 Q N 1.908 121.718 119.800 0.017 0.000 2.217 107 Q HA -0.121 4.219 4.340 -0.000 0.000 0.209 107 Q C 0.948 176.949 176.000 0.002 0.000 0.988 107 Q CA 1.600 57.407 55.803 0.008 0.000 0.878 107 Q CB -0.094 28.648 28.738 0.006 0.000 0.909 107 Q HN 0.639 nan 8.270 nan 0.000 0.424 108 N N -1.213 117.487 118.700 0.001 0.000 2.752 108 N HA 0.081 4.821 4.740 -0.000 0.000 0.268 108 N C -2.516 172.992 175.510 -0.003 0.000 1.190 108 N CA -1.153 51.896 53.050 -0.003 0.000 0.897 108 N CB 1.355 39.839 38.487 -0.006 0.000 1.515 108 N HN -0.201 nan 8.380 nan 0.000 0.567 109 P HA -0.075 nan 4.420 nan 0.000 0.216 109 P C 0.506 177.803 177.300 -0.005 0.000 1.150 109 P CA 1.016 64.114 63.100 -0.003 0.000 0.837 109 P CB 0.384 32.080 31.700 -0.006 0.000 0.786 110 N N -0.211 118.485 118.700 -0.006 0.000 2.666 110 N HA -0.034 4.706 4.740 -0.000 0.000 0.194 110 N C 1.088 176.596 175.510 -0.004 0.000 1.220 110 N CA 0.677 53.724 53.050 -0.005 0.000 0.928 110 N CB -0.396 38.087 38.487 -0.005 0.000 0.997 110 N HN 0.343 nan 8.380 nan 0.000 0.447 111 L N -1.147 120.073 121.223 -0.005 0.000 3.333 111 L HA 0.232 4.572 4.340 -0.000 0.000 0.299 111 L C 0.113 176.979 176.870 -0.007 0.000 1.256 111 L CA -0.135 54.702 54.840 -0.006 0.000 1.037 111 L CB 0.666 42.718 42.059 -0.011 0.000 1.423 111 L HN -0.148 nan 8.230 nan 0.000 0.605 112 S N -0.237 115.459 115.700 -0.007 0.000 2.707 112 S HA 0.597 5.067 4.470 -0.000 0.000 0.312 112 S C 0.967 175.559 174.600 -0.013 0.000 1.116 112 S CA 0.067 58.262 58.200 -0.008 0.000 1.078 112 S CB 1.652 64.848 63.200 -0.007 0.000 0.997 112 S HN 0.258 nan 8.310 nan 0.000 0.477 113 A N 7.183 129.990 122.820 -0.022 0.000 1.859 113 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 113 A C -0.733 176.814 177.584 -0.061 0.000 1.198 113 A CA 1.789 53.793 52.037 -0.055 0.000 0.629 113 A CB -1.942 16.996 19.000 -0.103 0.000 0.830 113 A HN 0.678 nan 8.150 nan 0.000 0.446 114 P HA -0.132 nan 4.420 nan 0.000 0.220 114 P C 1.296 178.593 177.300 -0.004 0.000 1.144 114 P CA 0.875 63.961 63.100 -0.023 0.000 0.800 114 P CB -0.096 31.617 31.700 0.021 0.000 0.772 115 L N -1.540 119.684 121.223 0.001 0.000 2.071 115 L HA -0.093 4.247 4.340 -0.000 0.000 0.201 115 L C 2.339 179.210 176.870 0.001 0.000 1.076 115 L CA 1.084 55.930 54.840 0.011 0.000 0.755 115 L CB -1.223 40.840 42.059 0.007 0.000 0.915 115 L HN -0.181 nan 8.230 nan 0.000 0.445 116 V N 0.602 120.509 119.914 -0.012 0.000 2.317 116 V HA -0.367 3.753 4.120 -0.000 0.000 0.251 116 V C 2.751 178.832 176.094 -0.022 0.000 1.065 116 V CA 1.974 64.265 62.300 -0.015 0.000 1.049 116 V CB -1.302 30.509 31.823 -0.019 0.000 0.651 116 V HN 0.506 nan 8.190 nan 0.000 0.450 117 A N -0.427 122.367 122.820 -0.043 0.000 1.835 117 A HA -0.308 4.012 4.320 -0.000 0.000 0.215 117 A C 2.182 179.737 177.584 -0.047 0.000 1.199 117 A CA 2.078 54.077 52.037 -0.063 0.000 0.615 117 A CB -0.717 18.218 19.000 -0.108 0.000 0.838 117 A HN 0.590 nan 8.150 nan 0.000 0.444 118 Q N -1.073 118.712 119.800 -0.026 0.000 2.308 118 Q HA -0.221 4.119 4.340 -0.000 0.000 0.209 118 Q C 2.192 178.226 176.000 0.058 0.000 0.985 118 Q CA 1.630 57.446 55.803 0.022 0.000 0.881 118 Q CB -0.178 28.640 28.738 0.134 0.000 0.917 118 Q HN 0.684 nan 8.270 nan 0.000 0.443 119 R N -0.038 120.482 120.500 0.035 0.000 2.051 119 R HA -0.081 4.259 4.340 -0.000 0.000 0.225 119 R C 2.031 178.351 176.300 0.034 0.000 1.155 119 R CA 1.129 57.250 56.100 0.035 0.000 0.945 119 R CB -0.174 30.135 30.300 0.015 0.000 0.840 119 R HN 0.050 nan 8.270 nan 0.000 0.432 120 V N 1.645 121.570 119.914 0.018 0.000 2.594 120 V HA -0.183 3.937 4.120 -0.000 0.000 0.253 120 V C 2.370 178.482 176.094 0.030 0.000 1.069 120 V CA 1.699 64.015 62.300 0.027 0.000 1.082 120 V CB -0.693 31.138 31.823 0.014 0.000 0.680 120 V HN 0.581 nan 8.190 nan 0.000 0.469 121 A N -0.299 122.523 122.820 0.003 0.000 1.972 121 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 121 A C 2.333 179.922 177.584 0.009 0.000 1.169 121 A CA 1.946 53.971 52.037 -0.020 0.000 0.635 121 A CB -0.338 18.614 19.000 -0.079 0.000 0.810 121 A HN 0.636 nan 8.150 nan 0.000 0.446 122 E N -0.071 120.156 120.200 0.044 0.000 2.016 122 E HA -0.215 4.135 4.350 -0.000 0.000 0.190 122 E C 2.086 178.751 176.600 0.108 0.000 0.985 122 E CA 1.147 57.590 56.400 0.072 0.000 0.802 122 E CB -0.297 29.463 29.700 0.101 0.000 0.762 122 E HN 0.757 nan 8.360 nan 0.000 0.448 123 Q N 0.300 120.197 119.800 0.162 0.000 2.248 123 Q HA -0.177 4.163 4.340 -0.000 0.000 0.208 123 Q C 2.358 178.517 176.000 0.266 0.000 0.984 123 Q CA 1.385 57.389 55.803 0.335 0.000 0.875 123 Q CB -0.178 28.722 28.738 0.271 0.000 0.910 123 Q HN 0.451 nan 8.270 nan 0.000 0.433 124 I N 0.820 121.470 120.570 0.133 0.000 2.202 124 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 124 I C 2.104 178.224 176.117 0.005 0.000 1.091 124 I CA 1.162 62.511 61.300 0.082 0.000 1.368 124 I CB -0.292 37.755 38.000 0.079 0.000 1.058 124 I HN 0.234 nan 8.210 nan 0.000 0.410 125 E N 0.749 120.941 120.200 -0.013 0.000 2.097 125 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 125 E C 1.742 178.272 176.600 -0.115 0.000 1.000 125 E CA 0.949 57.307 56.400 -0.070 0.000 0.804 125 E CB -0.055 29.616 29.700 -0.048 0.000 0.740 125 E HN 0.334 nan 8.360 nan 0.000 0.454 126 R N 1.083 121.520 120.500 -0.105 0.000 2.328 126 R HA 0.065 4.404 4.340 -0.000 0.000 0.206 126 R C -0.387 175.500 176.300 -0.688 0.000 0.990 126 R CA 0.053 55.999 56.100 -0.257 0.000 1.085 126 R CB -0.436 29.851 30.300 -0.021 0.000 0.998 126 R HN 0.109 nan 8.270 nan 0.000 0.484 127 R N -0.292 119.955 120.500 -0.422 0.000 2.381 127 R HA -0.196 4.144 4.340 -0.000 0.000 0.314 127 R C -0.861 175.056 176.300 -0.638 0.000 1.073 127 R CA 0.758 56.632 56.100 -0.377 0.000 0.953 127 R CB -2.284 27.850 30.300 -0.277 0.000 2.657 127 R HN 0.169 nan 8.270 nan 0.000 0.507 128 F N -0.430 119.548 119.950 0.045 0.000 2.754 128 F HA 0.665 5.191 4.527 -0.000 0.000 0.320 128 F C 0.386 176.207 175.800 0.036 0.000 1.156 128 F CA -1.430 56.591 58.000 0.034 0.000 0.950 128 F CB 1.309 40.324 39.000 0.025 0.000 1.388 128 F HN 0.372 nan 8.300 nan 0.000 0.485 129 A N 1.189 124.177 122.820 0.280 0.000 2.500 129 A HA 0.349 4.669 4.320 -0.000 0.000 0.285 129 A C 0.825 178.479 177.584 0.116 0.000 1.183 129 A CA -0.207 51.917 52.037 0.146 0.000 0.851 129 A CB -0.770 18.290 19.000 0.100 0.000 1.091 129 A HN 0.638 nan 8.150 nan 0.000 0.521 130 V N 3.996 123.970 119.914 0.100 0.000 2.233 130 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 130 V C 2.723 178.855 176.094 0.063 0.000 1.050 130 V CA 1.981 64.330 62.300 0.082 0.000 1.010 130 V CB -0.942 30.923 31.823 0.070 0.000 0.637 130 V HN 0.905 nan 8.190 nan 0.000 0.444 131 R N 0.024 120.558 120.500 0.056 0.000 2.115 131 R HA -0.220 4.119 4.340 -0.000 0.000 0.239 131 R C 2.445 178.771 176.300 0.043 0.000 1.133 131 R CA 2.314 58.444 56.100 0.050 0.000 0.935 131 R CB -0.825 29.503 30.300 0.047 0.000 0.853 131 R HN 0.430 nan 8.270 nan 0.000 0.433 132 R N 0.275 120.800 120.500 0.042 0.000 2.122 132 R HA -0.148 4.192 4.340 -0.000 0.000 0.236 132 R C 2.161 178.475 176.300 0.022 0.000 1.129 132 R CA 2.402 58.519 56.100 0.029 0.000 0.925 132 R CB -1.012 29.304 30.300 0.026 0.000 0.850 132 R HN 0.318 nan 8.270 nan 0.000 0.431 133 A N 0.219 123.057 122.820 0.030 0.000 1.883 133 A HA -0.157 4.162 4.320 -0.000 0.000 0.217 133 A C 2.392 179.987 177.584 0.017 0.000 1.186 133 A CA 1.947 53.996 52.037 0.021 0.000 0.624 133 A CB -0.767 18.261 19.000 0.046 0.000 0.822 133 A HN 0.419 nan 8.150 nan 0.000 0.444 134 I N -0.664 119.921 120.570 0.025 0.000 2.127 134 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 134 I C 2.603 178.721 176.117 0.002 0.000 1.075 134 I CA 1.718 63.025 61.300 0.012 0.000 1.334 134 I CB -0.287 37.722 38.000 0.015 0.000 1.040 134 I HN 0.213 nan 8.210 nan 0.000 0.405 135 K N 0.801 121.208 120.400 0.013 0.000 2.147 135 K HA -0.193 4.127 4.320 -0.000 0.000 0.205 135 K C 2.039 178.642 176.600 0.006 0.000 1.049 135 K CA 1.586 57.881 56.287 0.013 0.000 0.936 135 K CB -0.127 32.390 32.500 0.028 0.000 0.722 135 K HN 0.469 nan 8.250 nan 0.000 0.446 136 Q N -0.575 119.227 119.800 0.003 0.000 2.079 136 Q HA -0.066 4.274 4.340 -0.000 0.000 0.200 136 Q C 2.091 178.088 176.000 -0.006 0.000 0.974 136 Q CA 1.229 57.030 55.803 -0.003 0.000 0.840 136 Q CB -0.114 28.617 28.738 -0.011 0.000 0.898 136 Q HN 0.327 nan 8.270 nan 0.000 0.430 137 A N 0.575 123.391 122.820 -0.006 0.000 1.917 137 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 137 A C 2.345 179.925 177.584 -0.007 0.000 1.182 137 A CA 1.611 53.644 52.037 -0.008 0.000 0.633 137 A CB -0.815 18.180 19.000 -0.008 0.000 0.819 137 A HN 0.208 nan 8.150 nan 0.000 0.448 138 V N -0.334 119.574 119.914 -0.010 0.000 2.237 138 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 138 V C 2.686 178.781 176.094 0.002 0.000 1.046 138 V CA 2.300 64.595 62.300 -0.008 0.000 1.007 138 V CB -0.780 31.031 31.823 -0.021 0.000 0.638 138 V HN 0.691 nan 8.190 nan 0.000 0.445 139 Q N -0.034 119.769 119.800 0.004 0.000 2.368 139 Q HA -0.183 4.157 4.340 -0.000 0.000 0.210 139 Q C 2.143 178.145 176.000 0.004 0.000 0.982 139 Q CA 1.555 57.362 55.803 0.007 0.000 0.884 139 Q CB -0.362 28.381 28.738 0.008 0.000 0.933 139 Q HN 0.546 nan 8.270 nan 0.000 0.460 140 R N -1.297 119.203 120.500 -0.000 0.000 2.057 140 R HA -0.016 4.324 4.340 -0.000 0.000 0.224 140 R C 1.878 178.178 176.300 0.001 0.000 1.136 140 R CA 1.306 57.405 56.100 -0.002 0.000 0.968 140 R CB -0.175 30.121 30.300 -0.007 0.000 0.863 140 R HN 0.231 nan 8.270 nan 0.000 0.433 141 V N 1.461 121.377 119.914 0.002 0.000 2.490 141 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 141 V C 2.476 178.577 176.094 0.012 0.000 1.061 141 V CA 1.415 63.719 62.300 0.006 0.000 1.064 141 V CB -0.300 31.529 31.823 0.010 0.000 0.670 141 V HN 0.364 nan 8.190 nan 0.000 0.461 142 M N -0.655 118.954 119.600 0.015 0.000 2.134 142 M HA -0.083 4.397 4.480 -0.000 0.000 0.262 142 M C 2.227 178.536 176.300 0.015 0.000 1.076 142 M CA 1.510 56.822 55.300 0.021 0.000 1.143 142 M CB -1.127 31.489 32.600 0.026 0.000 1.346 142 M HN 0.427 nan 8.290 nan 0.000 0.421 143 E N -0.288 119.919 120.200 0.011 0.000 2.209 143 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 143 E C 1.596 178.198 176.600 0.004 0.000 0.993 143 E CA 1.097 57.501 56.400 0.008 0.000 0.819 143 E CB 0.065 29.768 29.700 0.005 0.000 0.745 143 E HN 0.270 nan 8.360 nan 0.000 0.477 144 S N -0.211 115.491 115.700 0.003 0.000 2.660 144 S HA 0.089 4.558 4.470 -0.000 0.000 0.228 144 S C 0.378 174.976 174.600 -0.002 0.000 0.966 144 S CA 0.689 58.888 58.200 -0.001 0.000 0.940 144 S CB -0.639 62.560 63.200 -0.002 0.000 0.773 144 S HN 0.524 nan 8.310 nan 0.000 0.535 145 G N 0.421 109.221 108.800 0.000 0.000 3.414 145 G HA2 0.296 4.256 3.960 -0.000 0.000 0.504 145 G HA3 0.296 4.256 3.960 -0.000 0.000 0.504 145 G C -0.331 174.563 174.900 -0.009 0.000 0.936 145 G CA -0.273 44.825 45.100 -0.003 0.000 0.748 145 G HN 1.372 nan 8.290 nan 0.000 0.408 146 A N 3.031 125.848 122.820 -0.005 0.000 2.586 146 A HA 0.766 5.086 4.320 -0.000 0.000 0.296 146 A C 0.590 178.178 177.584 0.007 0.000 1.040 146 A CA 0.073 52.102 52.037 -0.013 0.000 0.701 146 A CB 0.802 19.804 19.000 0.004 0.000 1.277 146 A HN 0.660 nan 8.150 nan 0.000 0.413 147 K N 0.405 120.785 120.400 -0.032 0.000 2.432 147 K HA 0.289 4.609 4.320 -0.000 0.000 0.196 147 K C 0.847 177.606 176.600 0.266 0.000 1.038 147 K CA 1.267 57.577 56.287 0.039 0.000 0.986 147 K CB -0.059 32.325 32.500 -0.193 0.000 0.782 147 K HN 1.501 nan 8.250 nan 0.000 0.485 148 G N -0.813 108.134 108.800 0.246 0.000 2.411 148 G HA2 0.579 4.539 3.960 -0.000 0.000 0.295 148 G HA3 0.579 4.539 3.960 -0.000 0.000 0.295 148 G C -1.836 173.175 174.900 0.186 0.000 1.542 148 G CA -0.178 45.081 45.100 0.264 0.000 0.814 148 G HN 0.194 nan 8.290 nan 0.000 0.557 149 A N 0.362 123.248 122.820 0.111 0.000 2.605 149 A HA 0.939 5.259 4.320 -0.000 0.000 0.294 149 A C -1.020 176.559 177.584 -0.009 0.000 1.062 149 A CA -0.435 51.645 52.037 0.071 0.000 0.682 149 A CB 2.226 21.254 19.000 0.047 0.000 1.278 149 A HN 1.327 nan 8.150 nan 0.000 0.410 150 K N 0.926 121.315 120.400 -0.018 0.000 2.569 150 K HA 0.646 4.966 4.320 -0.000 0.000 0.259 150 K C -2.159 174.390 176.600 -0.085 0.000 0.932 150 K CA -0.460 55.726 56.287 -0.169 0.000 0.833 150 K CB 2.182 34.485 32.500 -0.329 0.000 1.340 150 K HN 0.785 nan 8.250 nan 0.000 0.429 151 V N 4.572 124.376 119.914 -0.183 0.000 2.971 151 V HA 0.637 4.757 4.120 -0.000 0.000 0.309 151 V C -0.849 175.155 176.094 -0.151 0.000 1.130 151 V CA -0.801 61.444 62.300 -0.091 0.000 0.964 151 V CB 2.050 33.837 31.823 -0.060 0.000 1.029 151 V HN 0.775 nan 8.190 nan 0.000 0.427 152 I N 3.474 124.007 120.570 -0.063 0.000 2.667 152 I HA 0.421 4.591 4.170 -0.000 0.000 0.288 152 I C -0.537 175.595 176.117 0.025 0.000 1.267 152 I CA -0.650 60.620 61.300 -0.049 0.000 1.055 152 I CB 2.293 40.240 38.000 -0.089 0.000 1.294 152 I HN 0.590 nan 8.210 nan 0.000 0.429 153 V N 3.034 122.970 119.914 0.037 0.000 3.109 153 V HA 0.927 5.047 4.120 -0.000 0.000 0.317 153 V C -0.080 176.056 176.094 0.070 0.000 1.074 153 V CA -0.329 62.008 62.300 0.061 0.000 1.033 153 V CB 1.752 33.610 31.823 0.058 0.000 1.111 153 V HN 0.810 nan 8.190 nan 0.000 0.458 154 S N 0.092 115.840 115.700 0.079 0.000 2.562 154 S HA 0.934 5.404 4.470 -0.000 0.000 0.274 154 S C -0.120 174.524 174.600 0.073 0.000 1.160 154 S CA 0.027 58.271 58.200 0.073 0.000 0.933 154 S CB 0.968 64.213 63.200 0.075 0.000 1.100 154 S HN 2.441 nan 8.310 nan 0.000 0.468 155 G N 2.281 111.116 108.800 0.057 0.000 2.295 155 G HA2 0.127 4.087 3.960 -0.000 0.000 0.155 155 G HA3 0.127 4.087 3.960 -0.000 0.000 0.155 155 G C -1.549 173.366 174.900 0.024 0.000 1.307 155 G CA -1.090 44.043 45.100 0.055 0.000 1.140 155 G HN 0.719 nan 8.290 nan 0.000 0.470 156 R N 1.445 121.957 120.500 0.019 0.000 4.071 156 R HA 0.280 4.620 4.340 -0.000 0.000 0.220 156 R C 0.327 176.525 176.300 -0.171 0.000 1.614 156 R CA -0.414 55.627 56.100 -0.099 0.000 1.505 156 R CB -0.204 30.003 30.300 -0.156 0.000 1.384 156 R HN 0.371 nan 8.270 nan 0.000 0.758 157 I N 1.342 121.865 120.570 -0.077 0.000 2.752 157 I HA -0.053 4.117 4.170 -0.000 0.000 0.286 157 I C 1.533 177.576 176.117 -0.123 0.000 1.180 157 I CA 0.963 62.230 61.300 -0.054 0.000 1.404 157 I CB -0.630 37.365 38.000 -0.007 0.000 1.389 157 I HN 0.836 nan 8.210 nan 0.000 0.549 158 G N 5.062 113.790 108.800 -0.120 0.000 2.212 158 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.266 158 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.266 158 G C 0.988 175.695 174.900 -0.323 0.000 0.978 158 G CA 0.297 45.318 45.100 -0.131 0.000 0.632 158 G HN 1.820 nan 8.290 nan 0.000 0.537 159 G N -0.957 107.430 108.800 -0.689 0.000 2.130 159 G HA2 0.268 4.228 3.960 -0.000 0.000 0.216 159 G HA3 0.268 4.228 3.960 -0.000 0.000 0.216 159 G C 0.805 175.440 174.900 -0.443 0.000 0.999 159 G CA 0.961 45.422 45.100 -1.064 0.000 0.686 159 G HN 2.275 nan 8.290 nan 0.000 0.515 160 A N -0.446 122.203 122.820 -0.285 0.000 2.366 160 A HA 0.639 4.959 4.320 -0.000 0.000 0.250 160 A C 1.447 178.960 177.584 -0.118 0.000 1.099 160 A CA 0.910 52.857 52.037 -0.150 0.000 0.794 160 A CB 0.340 19.279 19.000 -0.101 0.000 1.056 160 A HN 0.256 nan 8.150 nan 0.000 0.499 161 E N -0.320 119.840 120.200 -0.067 0.000 2.028 161 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 161 E C 0.845 177.425 176.600 -0.033 0.000 0.984 161 E CA 0.845 57.221 56.400 -0.040 0.000 0.800 161 E CB -0.252 29.433 29.700 -0.024 0.000 0.758 161 E HN 0.695 nan 8.360 nan 0.000 0.448 162 Q N 0.685 120.466 119.800 -0.031 0.000 2.373 162 Q HA 0.276 4.616 4.340 -0.000 0.000 0.255 162 Q C -0.560 175.425 176.000 -0.024 0.000 0.980 162 Q CA 0.005 55.796 55.803 -0.021 0.000 0.882 162 Q CB 1.112 29.840 28.738 -0.017 0.000 1.249 162 Q HN 0.119 nan 8.270 nan 0.000 0.438 163 A N 4.021 126.835 122.820 -0.010 0.000 2.325 163 A HA 0.598 4.918 4.320 -0.000 0.000 0.260 163 A C 0.085 177.668 177.584 -0.000 0.000 1.133 163 A CA 0.233 52.268 52.037 -0.002 0.000 0.801 163 A CB 0.417 19.424 19.000 0.011 0.000 1.092 163 A HN 0.885 nan 8.150 nan 0.000 0.504 164 R N -2.723 117.784 120.500 0.011 0.000 3.574 164 R HA 0.531 4.871 4.340 -0.000 0.000 0.259 164 R C -1.849 174.473 176.300 0.037 0.000 0.963 164 R CA 0.257 56.368 56.100 0.019 0.000 0.804 164 R CB 0.896 31.203 30.300 0.011 0.000 1.680 164 R HN 1.180 nan 8.270 nan 0.000 0.407 165 T N 0.573 115.157 114.554 0.050 0.000 4.063 165 T HA 0.204 4.554 4.350 -0.000 0.000 0.430 165 T C -2.172 172.586 174.700 0.096 0.000 1.293 165 T CA -0.553 61.590 62.100 0.072 0.000 1.109 165 T CB 1.244 70.160 68.868 0.081 0.000 1.320 165 T HN 0.472 nan 8.240 nan 0.000 0.456 166 E N 3.383 123.640 120.200 0.095 0.000 2.113 166 E HA 0.555 4.905 4.350 -0.000 0.000 0.273 166 E C -1.190 175.499 176.600 0.147 0.000 0.924 166 E CA -0.483 55.988 56.400 0.118 0.000 0.764 166 E CB 0.747 30.497 29.700 0.083 0.000 1.104 166 E HN 0.604 nan 8.360 nan 0.000 0.406 167 W N 3.825 125.127 121.300 0.004 0.000 2.303 167 W HA 0.611 5.271 4.660 -0.000 0.000 0.334 167 W C -0.688 175.830 176.519 -0.002 0.000 1.197 167 W CA -0.021 57.321 57.345 -0.005 0.000 1.262 167 W CB 1.062 30.513 29.460 -0.014 0.000 1.153 167 W HN 0.567 nan 8.180 nan 0.000 0.596 168 A N 3.212 125.829 122.820 -0.338 0.000 2.562 168 A HA 0.702 5.022 4.320 -0.000 0.000 0.305 168 A C -1.551 175.704 177.584 -0.550 0.000 1.059 168 A CA -0.085 51.826 52.037 -0.210 0.000 0.835 168 A CB 0.144 19.107 19.000 -0.063 0.000 1.299 168 A HN 1.557 nan 8.150 nan 0.000 0.392 169 A N 1.580 124.178 122.820 -0.370 0.000 2.599 169 A HA 0.840 5.160 4.320 -0.000 0.000 0.294 169 A C -1.119 176.445 177.584 -0.033 0.000 1.055 169 A CA -0.148 51.705 52.037 -0.307 0.000 0.683 169 A CB 1.400 20.042 19.000 -0.596 0.000 1.278 169 A HN 1.341 nan 8.150 nan 0.000 0.412 170 Q N 0.390 120.185 119.800 -0.007 0.000 2.345 170 Q HA 0.555 4.895 4.340 -0.000 0.000 0.275 170 Q C -0.066 175.967 176.000 0.056 0.000 1.063 170 Q CA 0.163 55.994 55.803 0.048 0.000 0.819 170 Q CB 2.194 30.958 28.738 0.043 0.000 1.356 170 Q HN 2.803 nan 8.270 nan 0.000 0.418 171 G N 2.575 111.417 108.800 0.071 0.000 2.797 171 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.686 171 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.686 171 G C -0.803 174.149 174.900 0.087 0.000 1.452 171 G CA -0.333 44.818 45.100 0.085 0.000 0.986 171 G HN 0.712 nan 8.290 nan 0.000 0.595 172 R N -0.651 119.901 120.500 0.087 0.000 2.538 172 R HA 0.211 4.551 4.340 -0.000 0.000 0.273 172 R C 0.237 176.485 176.300 -0.086 0.000 0.967 172 R CA 0.678 56.779 56.100 0.002 0.000 1.101 172 R CB 0.273 30.570 30.300 -0.004 0.000 0.908 172 R HN 0.739 nan 8.270 nan 0.000 0.411 173 V N 3.371 123.170 119.914 -0.190 0.000 2.786 173 V HA 0.125 4.245 4.120 -0.000 0.000 0.326 173 V C -2.275 173.675 176.094 -0.240 0.000 1.185 173 V CA -1.261 60.902 62.300 -0.229 0.000 1.355 173 V CB 1.035 32.820 31.823 -0.062 0.000 1.275 173 V HN 0.705 nan 8.190 nan 0.000 0.611 174 P HA 0.156 nan 4.420 nan 0.000 0.263 174 P C 0.917 178.171 177.300 -0.076 0.000 1.276 174 P CA 0.300 63.288 63.100 -0.187 0.000 0.986 174 P CB 0.703 32.262 31.700 -0.236 0.000 1.105 175 L N 2.323 123.555 121.223 0.014 0.000 2.478 175 L HA -0.077 4.263 4.340 -0.000 0.000 0.223 175 L C 1.745 178.666 176.870 0.085 0.000 1.140 175 L CA 0.789 55.669 54.840 0.067 0.000 0.842 175 L CB -0.209 41.880 42.059 0.051 0.000 0.953 175 L HN 0.474 nan 8.230 nan 0.000 0.452 176 H N -0.891 118.241 119.070 0.103 0.000 2.512 176 H HA 0.100 4.656 4.556 -0.000 0.000 0.279 176 H C 0.256 175.687 175.328 0.172 0.000 0.999 176 H CA 0.622 56.768 56.048 0.164 0.000 1.283 176 H CB 0.158 29.972 29.762 0.088 0.000 1.421 176 H HN 0.246 nan 8.280 nan 0.000 0.554 177 T N 2.477 117.135 114.554 0.173 0.000 2.889 177 T HA 0.086 4.436 4.350 -0.000 0.000 0.291 177 T C 1.573 176.272 174.700 -0.001 0.000 0.995 177 T CA -0.587 61.560 62.100 0.079 0.000 1.092 177 T CB 1.723 70.617 68.868 0.044 0.000 0.954 177 T HN -0.047 nan 8.240 nan 0.000 0.506 178 L N 1.990 123.165 121.223 -0.081 0.000 2.007 178 L HA 0.045 4.384 4.340 -0.000 0.000 0.205 178 L C 1.686 178.521 176.870 -0.060 0.000 1.073 178 L CA 1.566 56.301 54.840 -0.175 0.000 0.744 178 L CB -1.042 40.881 42.059 -0.226 0.000 0.898 178 L HN 0.729 nan 8.230 nan 0.000 0.435 179 R N 0.474 120.968 120.500 -0.010 0.000 2.630 179 R HA 0.298 4.638 4.340 -0.000 0.000 0.286 179 R C 0.360 176.736 176.300 0.126 0.000 1.391 179 R CA 0.779 56.903 56.100 0.039 0.000 1.027 179 R CB -0.280 30.044 30.300 0.040 0.000 1.099 179 R HN 0.221 nan 8.270 nan 0.000 0.525 180 A N 2.961 125.880 122.820 0.164 0.000 1.660 180 A HA 0.081 4.401 4.320 -0.000 0.000 0.204 180 A C 0.010 177.789 177.584 0.325 0.000 1.880 180 A CA 0.070 52.348 52.037 0.402 0.000 1.437 180 A CB -0.100 19.076 19.000 0.294 0.000 1.444 180 A HN 0.690 nan 8.150 nan 0.000 0.360 181 N N 0.052 118.849 118.700 0.161 0.000 2.456 181 N HA -0.162 4.578 4.740 -0.000 0.000 0.297 181 N C -0.814 174.798 175.510 0.171 0.000 1.441 181 N CA 1.127 54.238 53.050 0.101 0.000 0.649 181 N CB -1.173 37.327 38.487 0.022 0.000 0.983 181 N HN 0.570 nan 8.380 nan 0.000 0.488 182 I N 1.498 122.175 120.570 0.178 0.000 2.542 182 I HA 0.157 4.327 4.170 -0.000 0.000 0.278 182 I C -0.067 176.137 176.117 0.144 0.000 1.069 182 I CA -0.978 60.456 61.300 0.224 0.000 1.100 182 I CB 1.153 39.336 38.000 0.304 0.000 1.204 182 I HN 0.387 nan 8.210 nan 0.000 0.470 183 D N 4.618 125.076 120.400 0.095 0.000 2.520 183 D HA -0.112 4.528 4.640 -0.000 0.000 0.243 183 D C -0.863 175.463 176.300 0.042 0.000 1.160 183 D CA 0.839 54.875 54.000 0.060 0.000 0.877 183 D CB 0.467 41.282 40.800 0.026 0.000 1.150 183 D HN 0.346 nan 8.370 nan 0.000 0.494 184 Y N 2.332 122.578 120.300 -0.090 0.000 2.342 184 Y HA 0.549 5.099 4.550 -0.000 0.000 0.334 184 Y C 0.211 176.047 175.900 -0.106 0.000 1.067 184 Y CA -0.438 57.536 58.100 -0.209 0.000 1.128 184 Y CB 1.434 39.781 38.460 -0.188 0.000 1.200 184 Y HN 0.328 nan 8.280 nan 0.000 0.464 185 G N 5.170 113.479 108.800 -0.818 0.000 2.571 185 G HA2 0.534 4.494 3.960 -0.000 0.000 0.304 185 G HA3 0.534 4.494 3.960 -0.000 0.000 0.304 185 G C -2.487 172.081 174.900 -0.553 0.000 1.314 185 G CA -0.590 44.227 45.100 -0.471 0.000 0.975 185 G HN 0.558 nan 8.290 nan 0.000 0.485 186 F N 1.085 120.825 119.950 -0.350 0.000 2.613 186 F HA 0.865 5.392 4.527 -0.000 0.000 0.310 186 F C -0.662 175.084 175.800 -0.090 0.000 1.085 186 F CA -0.921 56.952 58.000 -0.212 0.000 0.945 186 F CB 2.292 41.253 39.000 -0.065 0.000 1.298 186 F HN 1.005 nan 8.300 nan 0.000 0.455 187 A N 4.617 126.801 122.820 -1.059 0.000 2.594 187 A HA 0.636 4.956 4.320 -0.000 0.000 0.296 187 A C -2.125 174.959 177.584 -0.834 0.000 1.056 187 A CA -0.746 50.772 52.037 -0.866 0.000 0.693 187 A CB 1.029 19.811 19.000 -0.364 0.000 1.278 187 A HN 0.665 nan 8.150 nan 0.000 0.408 188 L N 0.310 121.179 121.223 -0.591 0.000 2.543 188 L HA 0.837 5.177 4.340 -0.000 0.000 0.231 188 L C 0.815 177.578 176.870 -0.178 0.000 1.194 188 L CA 0.316 54.972 54.840 -0.308 0.000 0.823 188 L CB 0.603 42.538 42.059 -0.206 0.000 1.374 188 L HN 1.434 nan 8.230 nan 0.000 0.507 189 A N 0.693 123.456 122.820 -0.096 0.000 2.538 189 A HA 0.477 4.797 4.320 -0.000 0.000 0.293 189 A C -0.561 176.987 177.584 -0.060 0.000 1.065 189 A CA -0.709 51.287 52.037 -0.067 0.000 0.936 189 A CB 0.701 19.684 19.000 -0.030 0.000 1.481 189 A HN 0.641 nan 8.150 nan 0.000 0.394 190 R N 1.375 121.824 120.500 -0.085 0.000 2.349 190 R HA 0.730 5.070 4.340 -0.000 0.000 0.299 190 R C 0.001 176.198 176.300 -0.171 0.000 1.027 190 R CA 0.132 56.170 56.100 -0.104 0.000 0.958 190 R CB 1.465 31.711 30.300 -0.091 0.000 1.047 190 R HN 0.797 nan 8.270 nan 0.000 0.468 191 T N -2.260 112.134 114.554 -0.266 0.000 2.778 191 T HA 0.173 4.523 4.350 -0.000 0.000 0.293 191 T C 1.082 175.514 174.700 -0.447 0.000 1.144 191 T CA -0.858 60.960 62.100 -0.470 0.000 1.010 191 T CB 1.354 69.641 68.868 -0.967 0.000 1.325 191 T HN 0.363 nan 8.240 nan 0.000 0.515 192 T N 0.800 115.067 114.554 -0.478 0.000 2.699 192 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 192 T C 1.333 175.932 174.700 -0.167 0.000 1.036 192 T CA 2.361 64.312 62.100 -0.249 0.000 1.147 192 T CB -0.749 68.034 68.868 -0.141 0.000 0.862 192 T HN 0.802 nan 8.240 nan 0.000 0.446 193 Y N 0.822 121.114 120.300 -0.014 0.000 2.470 193 Y HA 0.554 5.104 4.550 -0.000 0.000 0.284 193 Y C 1.196 177.093 175.900 -0.005 0.000 1.188 193 Y CA -0.805 57.291 58.100 -0.008 0.000 1.269 193 Y CB -0.902 37.554 38.460 -0.007 0.000 1.094 193 Y HN 0.306 nan 8.280 nan 0.000 0.518 194 G N 0.107 108.878 108.800 -0.047 0.000 2.527 194 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.227 194 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.227 194 G C -0.618 174.302 174.900 0.035 0.000 1.291 194 G CA -0.622 44.480 45.100 0.004 0.000 0.904 194 G HN 0.301 nan 8.290 nan 0.000 0.577 195 V N 1.199 121.146 119.914 0.055 0.000 3.139 195 V HA 0.517 4.637 4.120 -0.000 0.000 0.307 195 V C 0.590 176.741 176.094 0.095 0.000 1.095 195 V CA 0.409 62.742 62.300 0.057 0.000 1.160 195 V CB 1.279 33.137 31.823 0.057 0.000 1.003 195 V HN 1.139 nan 8.190 nan 0.000 0.489 196 L N 2.604 123.876 121.223 0.082 0.000 2.795 196 L HA 0.502 4.842 4.340 -0.000 0.000 0.260 196 L C -0.017 176.906 176.870 0.089 0.000 0.935 196 L CA 0.143 55.041 54.840 0.097 0.000 0.985 196 L CB 1.031 43.156 42.059 0.110 0.000 1.433 196 L HN 0.782 nan 8.230 nan 0.000 0.447 197 G N 3.153 112.030 108.800 0.128 0.000 2.476 197 G HA2 0.575 4.534 3.960 -0.000 0.000 0.269 197 G HA3 0.575 4.534 3.960 -0.000 0.000 0.269 197 G C -0.983 174.012 174.900 0.158 0.000 1.195 197 G CA -0.267 44.956 45.100 0.206 0.000 0.843 197 G HN 0.395 nan 8.290 nan 0.000 0.545 198 V N 1.172 121.203 119.914 0.195 0.000 2.733 198 V HA 0.538 4.658 4.120 -0.000 0.000 0.306 198 V C -0.259 175.939 176.094 0.173 0.000 1.084 198 V CA -0.918 61.444 62.300 0.104 0.000 0.905 198 V CB 2.026 33.838 31.823 -0.017 0.000 1.010 198 V HN 0.775 nan 8.190 nan 0.000 0.424 199 K N 2.086 122.538 120.400 0.087 0.000 2.426 199 K HA 0.921 5.241 4.320 -0.000 0.000 0.251 199 K C -0.960 175.629 176.600 -0.019 0.000 0.941 199 K CA -0.632 55.666 56.287 0.017 0.000 0.808 199 K CB 2.720 35.314 32.500 0.158 0.000 1.265 199 K HN 0.904 nan 8.250 nan 0.000 0.432 200 A N 2.168 124.865 122.820 -0.205 0.000 2.486 200 A HA 0.719 5.039 4.320 -0.000 0.000 0.300 200 A C -2.017 175.455 177.584 -0.187 0.000 1.048 200 A CA -0.582 51.401 52.037 -0.091 0.000 0.696 200 A CB 0.898 19.817 19.000 -0.135 0.000 1.278 200 A HN 0.596 nan 8.150 nan 0.000 0.405 201 Y N 1.629 121.880 120.300 -0.082 0.000 2.396 201 Y HA 0.557 5.107 4.550 -0.000 0.000 0.332 201 Y C -0.351 175.564 175.900 0.025 0.000 1.034 201 Y CA -0.984 57.115 58.100 -0.001 0.000 1.057 201 Y CB 2.065 40.528 38.460 0.005 0.000 1.220 201 Y HN 0.513 nan 8.280 nan 0.000 0.440 202 I N 4.325 125.003 120.570 0.179 0.000 2.466 202 I HA 0.160 4.330 4.170 -0.000 0.000 0.279 202 I C -0.856 175.389 176.117 0.212 0.000 1.033 202 I CA -0.681 60.709 61.300 0.150 0.000 1.123 202 I CB 0.925 38.967 38.000 0.070 0.000 1.237 202 I HN 0.436 nan 8.210 nan 0.000 0.460 203 F N 7.059 127.050 119.950 0.068 0.000 2.506 203 F HA 0.417 4.943 4.527 -0.000 0.000 0.371 203 F C -0.074 175.749 175.800 0.037 0.000 1.078 203 F CA 0.164 58.199 58.000 0.058 0.000 1.195 203 F CB 0.699 39.733 39.000 0.057 0.000 1.099 203 F HN 0.393 nan 8.300 nan 0.000 0.548 204 L N 3.931 124.919 121.223 -0.392 0.000 3.776 204 L HA 0.493 4.833 4.340 -0.000 0.000 0.190 204 L C 1.580 178.119 176.870 -0.551 0.000 1.238 204 L CA 0.021 54.632 54.840 -0.381 0.000 1.153 204 L CB -1.115 40.851 42.059 -0.156 0.000 1.662 204 L HN 0.611 nan 8.230 nan 0.000 0.759 205 G N -0.654 107.956 108.800 -0.317 0.000 2.418 205 G HA2 0.354 4.314 3.960 -0.000 0.000 0.276 205 G HA3 0.354 4.314 3.960 -0.000 0.000 0.276 205 G C -0.611 174.142 174.900 -0.245 0.000 1.442 205 G CA 0.277 45.240 45.100 -0.229 0.000 1.066 205 G HN 0.452 nan 8.290 nan 0.000 0.553 206 E N -3.907 116.243 120.200 -0.083 0.000 2.310 206 E HA 0.341 4.691 4.350 -0.000 0.000 0.264 206 E C -0.438 176.175 176.600 0.020 0.000 1.309 206 E CA -0.366 56.043 56.400 0.015 0.000 0.900 206 E CB 0.799 30.521 29.700 0.037 0.000 1.496 206 E HN 0.890 nan 8.360 nan 0.000 0.433 207 V N 0.000 119.940 119.914 0.043 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.316 62.300 0.027 0.000 1.235 207 V CB 0.000 31.835 31.823 0.019 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556