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 1nd4_1_B DATA FIRST_RESID 10 DATA SEQUENCE GSPAAWVERL FGYDWAQQTI GCSDAAVFRL SAQGRPVLFV KTDLSGALNE DATA SEQUENCE LQDEAARLSW LATTGVPCAA VLDVVTEAGR DWLLLGEVPG QDLLSSHLAP DATA SEQUENCE AEKVSIMADA MRRLHTLDPA TCPFDHQAKH RIERARTRME AGLVDQDDLD DATA SEQUENCE EEHQGLAPAE LFARLKARMP DGEDLVVTHG DACLPNIMVE NGRFSGFIDC DATA SEQUENCE GRLGVADRYQ DIALATRDIA EELGGEWADR FLVLYGIAAP DSQRIAFYRL DATA SEQUENCE LDEFF 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.990 3.960 0.050 0.000 0.244 10 G C 0.000 174.760 174.900 -0.233 0.000 0.946 10 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 11 S N 1.686 117.069 115.700 -0.528 0.000 2.589 11 S HA 0.554 5.054 4.470 0.050 0.000 0.265 11 S C -2.168 171.876 174.600 -0.926 0.000 1.342 11 S CA -0.932 56.609 58.200 -1.099 0.000 1.005 11 S CB 0.997 63.757 63.200 -0.734 0.000 0.909 11 S HN 0.251 nan 8.310 nan 0.000 0.555 12 P HA 0.146 nan 4.420 nan 0.000 0.262 12 P C 0.386 177.392 177.300 -0.489 0.000 1.182 12 P CA 0.193 62.716 63.100 -0.962 0.000 0.761 12 P CB 0.258 31.023 31.700 -1.559 0.000 0.795 13 A N 4.229 126.854 122.820 -0.324 0.000 2.015 13 A HA -0.044 4.306 4.320 0.050 0.000 0.219 13 A C 1.982 179.512 177.584 -0.089 0.000 1.163 13 A CA 1.576 53.517 52.037 -0.160 0.000 0.646 13 A CB -1.148 17.779 19.000 -0.121 0.000 0.806 13 A HN 0.545 nan 8.150 nan 0.000 0.448 14 A N -2.158 120.575 122.820 -0.146 0.000 2.209 14 A HA 0.018 4.368 4.320 0.050 0.000 0.212 14 A C 1.468 179.182 177.584 0.217 0.000 1.158 14 A CA 0.803 52.831 52.037 -0.015 0.000 0.742 14 A CB -0.557 18.405 19.000 -0.062 0.000 0.790 14 A HN 0.724 nan 8.150 nan 0.000 0.472 15 W N -1.558 119.717 121.300 -0.042 0.000 3.058 15 W HA 0.213 4.903 4.660 0.050 0.000 0.306 15 W C 1.585 178.129 176.519 0.042 0.000 1.188 15 W CA -0.440 56.903 57.345 -0.004 0.000 1.651 15 W CB -0.812 28.640 29.460 -0.012 0.000 1.051 15 W HN 0.075 nan 8.180 nan 0.000 0.592 16 V N 0.658 120.713 119.914 0.235 0.000 2.546 16 V HA -0.311 3.839 4.120 0.050 0.000 0.254 16 V C 2.115 178.347 176.094 0.230 0.000 1.076 16 V CA 2.443 64.862 62.300 0.200 0.000 1.087 16 V CB -0.554 31.335 31.823 0.110 0.000 0.674 16 V HN 0.223 nan 8.190 nan 0.000 0.470 17 E N 0.765 121.068 120.200 0.173 0.000 2.042 17 E HA -0.184 4.196 4.350 0.050 0.000 0.189 17 E C 2.507 179.212 176.600 0.175 0.000 0.974 17 E CA 0.792 57.271 56.400 0.131 0.000 0.806 17 E CB -0.105 29.631 29.700 0.060 0.000 0.769 17 E HN 0.690 nan 8.360 nan 0.000 0.451 18 R N 0.574 121.159 120.500 0.142 0.000 2.152 18 R HA -0.085 4.285 4.340 0.050 0.000 0.232 18 R C 1.812 178.191 176.300 0.132 0.000 1.117 18 R CA 1.218 57.377 56.100 0.098 0.000 0.981 18 R CB -0.437 29.863 30.300 -0.001 0.000 0.870 18 R HN 0.244 nan 8.270 nan 0.000 0.451 19 L N 0.600 121.931 121.223 0.181 0.000 2.628 19 L HA 0.265 4.635 4.340 0.050 0.000 0.229 19 L C 0.266 177.387 176.870 0.417 0.000 1.137 19 L CA -0.757 54.214 54.840 0.219 0.000 0.909 19 L CB -0.113 42.065 42.059 0.199 0.000 1.137 19 L HN 0.024 nan 8.230 nan 0.000 0.470 20 F N 1.671 121.754 119.950 0.222 0.000 2.608 20 F HA 0.318 4.875 4.527 0.050 0.000 0.380 20 F C 1.406 177.304 175.800 0.163 0.000 1.083 20 F CA 1.109 59.210 58.000 0.168 0.000 1.266 20 F CB 0.620 39.678 39.000 0.098 0.000 1.076 20 F HN 0.194 nan 8.300 nan 0.000 0.574 21 G N 3.529 112.010 108.800 -0.533 0.000 2.176 21 G HA2 -0.323 3.667 3.960 0.050 0.000 0.253 21 G HA3 -0.323 3.667 3.960 0.050 0.000 0.253 21 G C -0.257 174.506 174.900 -0.228 0.000 0.979 21 G CA -0.015 44.833 45.100 -0.420 0.000 0.641 21 G HN 0.696 nan 8.290 nan 0.000 0.530 22 Y N 1.633 121.899 120.300 -0.057 0.000 2.310 22 Y HA 0.503 5.084 4.550 0.050 0.000 0.326 22 Y C 0.443 176.402 175.900 0.099 0.000 1.151 22 Y CA -0.478 57.613 58.100 -0.015 0.000 1.195 22 Y CB 0.988 39.403 38.460 -0.075 0.000 1.210 22 Y HN 0.038 nan 8.280 nan 0.000 0.483 23 D N 2.350 122.870 120.400 0.200 0.000 2.198 23 D HA 0.089 4.759 4.640 0.050 0.000 0.245 23 D C -1.194 175.264 176.300 0.263 0.000 1.079 23 D CA -0.218 53.912 54.000 0.216 0.000 0.854 23 D CB 0.868 41.721 40.800 0.087 0.000 1.148 23 D HN 0.381 nan 8.370 nan 0.000 0.456 24 W N 1.326 122.642 121.300 0.027 0.000 2.361 24 W HA 0.551 5.242 4.660 0.050 0.000 0.309 24 W C -0.039 176.547 176.519 0.111 0.000 1.122 24 W CA -0.844 56.527 57.345 0.043 0.000 1.208 24 W CB 1.226 30.648 29.460 -0.062 0.000 1.246 24 W HN 0.261 nan 8.180 nan 0.000 0.490 25 A N 3.411 126.441 122.820 0.349 0.000 2.357 25 A HA 0.457 4.808 4.320 0.050 0.000 0.295 25 A C -0.667 177.136 177.584 0.365 0.000 1.121 25 A CA -0.820 51.392 52.037 0.293 0.000 0.742 25 A CB 1.001 20.087 19.000 0.144 0.000 1.181 25 A HN 0.620 nan 8.150 nan 0.000 0.454 26 Q N 1.363 121.398 119.800 0.392 0.000 2.311 26 Q HA 0.159 4.529 4.340 0.050 0.000 0.272 26 Q C 0.109 176.131 176.000 0.037 0.000 1.012 26 Q CA 0.034 55.917 55.803 0.132 0.000 0.891 26 Q CB 0.609 29.398 28.738 0.085 0.000 1.201 26 Q HN 0.730 nan 8.270 nan 0.000 0.391 27 Q N 1.626 121.401 119.800 -0.041 0.000 2.317 27 Q HA 0.089 4.459 4.340 0.050 0.000 0.220 27 Q C 0.152 176.136 176.000 -0.025 0.000 0.873 27 Q CA 0.450 56.260 55.803 0.011 0.000 0.936 27 Q CB 0.999 29.782 28.738 0.075 0.000 1.105 27 Q HN 0.770 nan 8.270 nan 0.000 0.520 28 T N -2.756 111.744 114.554 -0.090 0.000 2.943 28 T HA 0.470 4.850 4.350 0.050 0.000 0.284 28 T C 1.650 176.319 174.700 -0.052 0.000 1.015 28 T CA -0.692 61.363 62.100 -0.075 0.000 1.042 28 T CB 1.342 70.142 68.868 -0.113 0.000 1.055 28 T HN -0.054 nan 8.240 nan 0.000 0.500 29 I N 1.252 121.804 120.570 -0.030 0.000 2.504 29 I HA -0.338 3.862 4.170 0.050 0.000 0.230 29 I C 2.255 178.368 176.117 -0.007 0.000 0.933 29 I CA 2.606 63.898 61.300 -0.014 0.000 1.236 29 I CB -1.031 36.962 38.000 -0.013 0.000 0.947 29 I HN 1.145 nan 8.210 nan 0.000 0.390 30 G N -1.591 107.201 108.800 -0.013 0.000 2.192 30 G HA2 -0.227 3.763 3.960 0.050 0.000 0.193 30 G HA3 -0.227 3.763 3.960 0.050 0.000 0.193 30 G C 0.235 175.147 174.900 0.020 0.000 0.999 30 G CA -0.078 45.028 45.100 0.010 0.000 0.659 30 G HN 0.466 nan 8.290 nan 0.000 0.503 31 C N 1.787 121.092 119.300 0.009 0.000 3.290 31 C HA 0.838 5.328 4.460 0.050 0.000 0.206 31 C C 0.391 175.383 174.990 0.004 0.000 1.639 31 C CA 0.492 59.517 59.018 0.012 0.000 1.408 31 C CB -0.819 26.927 27.740 0.010 0.000 2.197 31 C HN 0.843 nan 8.230 nan 0.000 0.508 32 S N -0.034 115.668 115.700 0.003 0.000 2.703 32 S HA 0.343 4.843 4.470 0.050 0.000 0.273 32 S C 0.080 174.678 174.600 -0.004 0.000 1.178 32 S CA -0.270 57.927 58.200 -0.005 0.000 0.838 32 S CB 1.073 64.264 63.200 -0.016 0.000 1.178 32 S HN 0.471 nan 8.310 nan 0.000 0.494 33 D N 1.015 121.406 120.400 -0.014 0.000 2.162 33 D HA 0.188 4.858 4.640 0.050 0.000 0.203 33 D C 0.845 177.117 176.300 -0.046 0.000 0.967 33 D CA 1.001 54.988 54.000 -0.022 0.000 0.840 33 D CB -0.188 40.595 40.800 -0.028 0.000 0.972 33 D HN 0.577 nan 8.370 nan 0.000 0.482 34 A N 0.362 123.152 122.820 -0.051 0.000 2.316 34 A HA 0.643 4.994 4.320 0.050 0.000 0.284 34 A C -0.254 177.280 177.584 -0.084 0.000 1.115 34 A CA 0.040 52.035 52.037 -0.070 0.000 0.812 34 A CB 1.123 20.091 19.000 -0.054 0.000 1.064 34 A HN 0.177 nan 8.150 nan 0.000 0.489 35 A N 0.728 123.478 122.820 -0.118 0.000 2.608 35 A HA 0.618 4.968 4.320 0.050 0.000 0.292 35 A C -1.428 175.985 177.584 -0.286 0.000 1.066 35 A CA -0.375 51.513 52.037 -0.247 0.000 0.676 35 A CB 0.922 19.703 19.000 -0.365 0.000 1.277 35 A HN 1.369 nan 8.150 nan 0.000 0.413 36 V N 1.090 120.766 119.914 -0.396 0.000 2.540 36 V HA 0.691 4.841 4.120 0.050 0.000 0.302 36 V C -1.260 174.623 176.094 -0.351 0.000 1.035 36 V CA -0.263 61.914 62.300 -0.204 0.000 0.873 36 V CB 1.138 32.936 31.823 -0.042 0.000 0.992 36 V HN 0.679 nan 8.190 nan 0.000 0.428 37 F N 3.011 123.075 119.950 0.189 0.000 2.532 37 F HA 0.659 5.217 4.527 0.051 0.000 0.321 37 F C 0.235 176.007 175.800 -0.047 0.000 1.089 37 F CA -0.733 57.344 58.000 0.129 0.000 0.926 37 F CB 1.895 41.027 39.000 0.221 0.000 1.168 37 F HN 0.318 nan 8.300 nan 0.000 0.459 38 R N 2.953 123.465 120.500 0.020 0.000 2.295 38 R HA 0.668 5.038 4.340 0.050 0.000 0.324 38 R C -1.836 174.234 176.300 -0.384 0.000 0.968 38 R CA -0.686 55.140 56.100 -0.456 0.000 0.837 38 R CB 0.663 30.767 30.300 -0.327 0.000 1.133 38 R HN 0.591 nan 8.270 nan 0.000 0.450 39 L N 3.568 124.447 121.223 -0.574 0.000 2.282 39 L HA 0.460 4.830 4.340 0.050 0.000 0.288 39 L C -0.404 176.395 176.870 -0.120 0.000 1.033 39 L CA 0.101 54.687 54.840 -0.424 0.000 0.807 39 L CB 1.767 43.353 42.059 -0.789 0.000 1.209 39 L HN 0.792 nan 8.230 nan 0.000 0.423 40 S N 1.800 117.557 115.700 0.094 0.000 2.564 40 S HA 1.009 5.509 4.470 0.050 0.000 0.274 40 S C -0.934 173.627 174.600 -0.065 0.000 1.124 40 S CA -0.538 57.706 58.200 0.073 0.000 0.869 40 S CB 2.288 65.468 63.200 -0.034 0.000 1.105 40 S HN 0.888 nan 8.310 nan 0.000 0.472 41 A N 1.138 123.815 122.820 -0.240 0.000 2.547 41 A HA 0.710 5.060 4.320 0.050 0.000 0.297 41 A C -0.873 176.574 177.584 -0.228 0.000 1.056 41 A CA -0.741 51.076 52.037 -0.367 0.000 0.688 41 A CB 1.508 20.021 19.000 -0.811 0.000 1.282 41 A HN 0.898 nan 8.150 nan 0.000 0.400 42 Q N 0.859 120.559 119.800 -0.166 0.000 2.269 42 Q HA 0.395 4.765 4.340 0.050 0.000 0.300 42 Q C 1.269 177.208 176.000 -0.103 0.000 1.070 42 Q CA 2.227 57.965 55.803 -0.108 0.000 0.957 42 Q CB 0.145 28.832 28.738 -0.084 0.000 1.131 42 Q HN 2.390 nan 8.270 nan 0.000 0.377 43 G N 3.770 112.527 108.800 -0.073 0.000 2.180 43 G HA2 -0.322 3.668 3.960 0.050 0.000 0.263 43 G HA3 -0.322 3.668 3.960 0.050 0.000 0.263 43 G C -0.110 174.755 174.900 -0.057 0.000 0.989 43 G CA 0.694 45.760 45.100 -0.056 0.000 0.692 43 G HN 0.607 nan 8.290 nan 0.000 0.526 44 R N -0.456 119.997 120.500 -0.079 0.000 2.892 44 R HA 0.549 4.919 4.340 0.050 0.000 0.265 44 R C -2.660 173.646 176.300 0.010 0.000 1.025 44 R CA -2.078 53.989 56.100 -0.055 0.000 0.982 44 R CB 0.944 31.148 30.300 -0.159 0.000 1.185 44 R HN 0.021 nan 8.270 nan 0.000 0.484 45 P HA 0.026 nan 4.420 nan 0.000 0.268 45 P C -0.717 176.655 177.300 0.120 0.000 1.205 45 P CA -0.232 62.915 63.100 0.078 0.000 0.771 45 P CB 0.513 32.251 31.700 0.062 0.000 0.858 46 V N 4.425 124.364 119.914 0.042 0.000 2.583 46 V HA 0.207 4.357 4.120 0.050 0.000 0.287 46 V C 0.523 176.549 176.094 -0.113 0.000 1.051 46 V CA 0.131 62.413 62.300 -0.029 0.000 1.010 46 V CB 0.231 32.031 31.823 -0.037 0.000 0.988 46 V HN 0.352 nan 8.190 nan 0.000 0.478 47 L N 4.327 125.356 121.223 -0.324 0.000 2.309 47 L HA 0.696 5.066 4.340 0.050 0.000 0.261 47 L C -1.183 175.338 176.870 -0.582 0.000 1.021 47 L CA -0.532 54.088 54.840 -0.366 0.000 0.823 47 L CB 2.249 43.975 42.059 -0.555 0.000 1.366 47 L HN 0.416 nan 8.230 nan 0.000 0.423 48 F N 0.246 120.070 119.950 -0.210 0.000 2.565 48 F HA 0.626 5.184 4.527 0.051 0.000 0.313 48 F C -0.383 175.350 175.800 -0.110 0.000 1.091 48 F CA -0.783 57.138 58.000 -0.132 0.000 0.915 48 F CB 2.297 41.261 39.000 -0.061 0.000 1.208 48 F HN -0.103 nan 8.300 nan 0.000 0.453 49 V N 3.254 123.266 119.914 0.162 0.000 2.483 49 V HA 0.429 4.579 4.120 0.050 0.000 0.297 49 V C -0.630 175.717 176.094 0.421 0.000 1.027 49 V CA -1.088 61.388 62.300 0.294 0.000 0.855 49 V CB 1.895 33.913 31.823 0.324 0.000 0.995 49 V HN 0.619 nan 8.190 nan 0.000 0.424 50 K N 2.309 122.918 120.400 0.349 0.000 2.221 50 K HA 0.758 5.108 4.320 0.050 0.000 0.258 50 K C -0.590 176.112 176.600 0.171 0.000 0.944 50 K CA -0.449 55.968 56.287 0.217 0.000 0.823 50 K CB 2.225 34.803 32.500 0.129 0.000 1.113 50 K HN 0.694 nan 8.250 nan 0.000 0.431 51 T N 1.148 115.705 114.554 0.006 0.000 2.900 51 T HA 0.417 4.797 4.350 0.050 0.000 0.303 51 T C -2.028 172.519 174.700 -0.254 0.000 1.142 51 T CA -0.536 61.380 62.100 -0.306 0.000 1.007 51 T CB 1.581 69.930 68.868 -0.864 0.000 1.156 51 T HN 0.676 nan 8.240 nan 0.000 0.490 52 D N 1.365 121.585 120.400 -0.300 0.000 2.683 52 D HA 0.329 4.999 4.640 0.050 0.000 0.246 52 D C -0.808 175.392 176.300 -0.167 0.000 1.238 52 D CA -0.569 53.324 54.000 -0.177 0.000 0.759 52 D CB 1.151 41.893 40.800 -0.095 0.000 1.349 52 D HN 0.590 nan 8.370 nan 0.000 0.426 53 L N 1.472 122.633 121.223 -0.104 0.000 2.506 53 L HA 0.185 4.555 4.340 0.050 0.000 0.281 53 L C 0.813 177.653 176.870 -0.051 0.000 1.228 53 L CA 0.070 54.868 54.840 -0.069 0.000 0.850 53 L CB 0.352 42.387 42.059 -0.040 0.000 1.110 53 L HN 0.333 nan 8.230 nan 0.000 0.496 54 S N 0.829 116.510 115.700 -0.031 0.000 2.569 54 S HA 0.478 4.978 4.470 0.050 0.000 0.274 54 S C 0.375 174.970 174.600 -0.009 0.000 1.353 54 S CA 0.174 58.367 58.200 -0.012 0.000 1.023 54 S CB 1.011 64.215 63.200 0.006 0.000 0.876 54 S HN 0.952 nan 8.310 nan 0.000 0.540 55 G N -0.669 108.131 108.800 -0.001 0.000 2.329 55 G HA2 0.431 4.421 3.960 0.050 0.000 0.308 55 G HA3 0.431 4.421 3.960 0.050 0.000 0.308 55 G C 0.005 174.909 174.900 0.006 0.000 1.587 55 G CA -0.256 44.844 45.100 -0.001 0.000 0.978 55 G HN 0.828 nan 8.290 nan 0.000 0.685 56 A N 0.108 122.932 122.820 0.006 0.000 2.209 56 A HA 0.352 4.702 4.320 0.050 0.000 0.212 56 A C 1.862 179.454 177.584 0.014 0.000 1.158 56 A CA 1.350 53.394 52.037 0.012 0.000 0.742 56 A CB -0.272 18.734 19.000 0.009 0.000 0.790 56 A HN 0.788 nan 8.150 nan 0.000 0.472 57 L N -0.413 120.813 121.223 0.006 0.000 2.640 57 L HA 0.062 4.432 4.340 0.050 0.000 0.230 57 L C 1.439 178.318 176.870 0.016 0.000 1.123 57 L CA 0.346 55.190 54.840 0.008 0.000 0.900 57 L CB -0.203 41.847 42.059 -0.015 0.000 1.146 57 L HN 0.483 nan 8.230 nan 0.000 0.484 58 N N -0.093 118.614 118.700 0.011 0.000 2.461 58 N HA -0.139 4.631 4.740 0.050 0.000 0.188 58 N C 0.257 175.781 175.510 0.023 0.000 1.134 58 N CA 0.066 53.121 53.050 0.008 0.000 0.878 58 N CB -0.273 38.208 38.487 -0.010 0.000 0.972 58 N HN 0.224 nan 8.380 nan 0.000 0.456 59 E N -0.831 119.390 120.200 0.035 0.000 2.440 59 E HA -0.220 4.160 4.350 0.050 0.000 0.246 59 E C 0.176 176.793 176.600 0.028 0.000 1.165 59 E CA 0.394 56.817 56.400 0.039 0.000 0.726 59 E CB -1.645 28.088 29.700 0.054 0.000 1.271 59 E HN 0.502 nan 8.360 nan 0.000 0.397 60 L N -0.812 120.430 121.223 0.032 0.000 2.221 60 L HA -0.056 4.314 4.340 0.050 0.000 0.202 60 L C 2.522 179.424 176.870 0.055 0.000 1.074 60 L CA 0.927 55.793 54.840 0.043 0.000 0.795 60 L CB -0.179 41.908 42.059 0.047 0.000 0.960 60 L HN 0.068 nan 8.230 nan 0.000 0.458 61 Q N 0.504 120.338 119.800 0.056 0.000 2.119 61 Q HA -0.202 4.168 4.340 0.050 0.000 0.201 61 Q C 1.668 177.700 176.000 0.053 0.000 0.972 61 Q CA 1.689 57.532 55.803 0.067 0.000 0.847 61 Q CB -0.021 28.758 28.738 0.068 0.000 0.903 61 Q HN 0.341 nan 8.270 nan 0.000 0.433 62 D N -0.083 120.336 120.400 0.032 0.000 2.097 62 D HA -0.197 4.473 4.640 0.050 0.000 0.195 62 D C 1.609 177.862 176.300 -0.078 0.000 0.989 62 D CA 1.471 55.467 54.000 -0.008 0.000 0.827 62 D CB -0.195 40.604 40.800 -0.002 0.000 0.966 62 D HN 0.535 nan 8.370 nan 0.000 0.456 63 E N 0.586 120.758 120.200 -0.047 0.000 2.072 63 E HA -0.135 4.245 4.350 0.050 0.000 0.191 63 E C 2.002 178.587 176.600 -0.025 0.000 0.985 63 E CA 1.038 57.400 56.400 -0.064 0.000 0.801 63 E CB 0.006 29.690 29.700 -0.027 0.000 0.750 63 E HN 0.154 nan 8.360 nan 0.000 0.452 64 A N 1.329 124.164 122.820 0.026 0.000 1.883 64 A HA -0.157 4.193 4.320 0.050 0.000 0.217 64 A C 2.446 180.076 177.584 0.076 0.000 1.186 64 A CA 2.057 54.131 52.037 0.062 0.000 0.624 64 A CB -0.995 18.060 19.000 0.092 0.000 0.822 64 A HN 0.442 nan 8.150 nan 0.000 0.444 65 A N -0.302 122.566 122.820 0.079 0.000 1.877 65 A HA -0.168 4.182 4.320 0.050 0.000 0.216 65 A C 2.244 179.924 177.584 0.161 0.000 1.186 65 A CA 1.692 53.828 52.037 0.166 0.000 0.620 65 A CB -0.469 18.671 19.000 0.233 0.000 0.822 65 A HN 0.545 nan 8.150 nan 0.000 0.443 66 R N -0.597 119.804 120.500 -0.166 0.000 2.092 66 R HA 0.038 4.408 4.340 0.050 0.000 0.231 66 R C 2.043 178.379 176.300 0.059 0.000 1.119 66 R CA 1.226 57.136 56.100 -0.316 0.000 0.970 66 R CB -0.441 29.482 30.300 -0.629 0.000 0.864 66 R HN 0.497 nan 8.270 nan 0.000 0.440 67 L N 0.018 121.264 121.223 0.037 0.000 2.093 67 L HA -0.161 4.209 4.340 0.050 0.000 0.208 67 L C 2.161 179.097 176.870 0.110 0.000 1.085 67 L CA 1.189 56.072 54.840 0.071 0.000 0.755 67 L CB -0.261 41.823 42.059 0.041 0.000 0.904 67 L HN 0.183 nan 8.230 nan 0.000 0.435 68 S N -1.165 114.619 115.700 0.141 0.000 2.383 68 S HA -0.215 4.285 4.470 0.050 0.000 0.227 68 S C 1.448 176.151 174.600 0.173 0.000 1.026 68 S CA 1.199 59.482 58.200 0.138 0.000 0.981 68 S CB -0.363 62.928 63.200 0.151 0.000 0.818 68 S HN 0.561 nan 8.310 nan 0.000 0.472 69 W N 2.146 123.526 121.300 0.133 0.000 2.408 69 W HA 0.000 4.689 4.660 0.048 0.000 0.311 69 W C 1.814 178.404 176.519 0.118 0.000 1.190 69 W CA 0.573 58.020 57.345 0.169 0.000 1.321 69 W CB -0.670 29.009 29.460 0.366 0.000 1.143 69 W HN 0.203 nan 8.180 nan 0.000 0.501 70 L N 1.909 123.208 121.223 0.126 0.000 2.081 70 L HA -0.127 4.243 4.340 0.050 0.000 0.212 70 L C 2.456 179.206 176.870 -0.201 0.000 1.080 70 L CA 2.648 57.412 54.840 -0.127 0.000 0.754 70 L CB -1.522 40.623 42.059 0.143 0.000 0.893 70 L HN 0.136 nan 8.230 nan 0.000 0.433 71 A N -1.315 121.451 122.820 -0.089 0.000 1.940 71 A HA -0.266 4.084 4.320 0.050 0.000 0.219 71 A C 2.324 179.826 177.584 -0.136 0.000 1.176 71 A CA 2.381 54.375 52.037 -0.072 0.000 0.631 71 A CB -1.318 17.669 19.000 -0.023 0.000 0.814 71 A HN 0.633 nan 8.150 nan 0.000 0.446 72 T N -2.597 111.820 114.554 -0.228 0.000 3.035 72 T HA -0.098 4.282 4.350 0.050 0.000 0.268 72 T C 1.621 176.151 174.700 -0.283 0.000 1.109 72 T CA 1.889 63.847 62.100 -0.237 0.000 1.119 72 T CB -0.950 67.766 68.868 -0.255 0.000 0.900 72 T HN 0.630 nan 8.240 nan 0.000 0.503 73 T N -2.417 111.900 114.554 -0.394 0.000 3.067 73 T HA 0.432 4.812 4.350 0.050 0.000 0.261 73 T C 1.995 176.611 174.700 -0.140 0.000 1.110 73 T CA 0.774 62.685 62.100 -0.315 0.000 1.113 73 T CB -0.450 68.155 68.868 -0.438 0.000 0.917 73 T HN 0.915 nan 8.240 nan 0.000 0.499 74 G N 0.521 109.259 108.800 -0.103 0.000 2.213 74 G HA2 -0.217 3.773 3.960 0.050 0.000 0.236 74 G HA3 -0.217 3.773 3.960 0.050 0.000 0.236 74 G C 0.065 174.974 174.900 0.014 0.000 0.991 74 G CA -0.144 44.934 45.100 -0.036 0.000 0.629 74 G HN 0.683 nan 8.290 nan 0.000 0.517 75 V N 4.136 124.071 119.914 0.035 0.000 2.521 75 V HA 0.375 4.525 4.120 0.050 0.000 0.286 75 V C -0.991 175.189 176.094 0.144 0.000 1.034 75 V CA -0.842 61.548 62.300 0.150 0.000 1.045 75 V CB 1.066 33.032 31.823 0.238 0.000 0.974 75 V HN 0.316 nan 8.190 nan 0.000 0.480 76 P HA 0.253 nan 4.420 nan 0.000 0.268 76 P C -0.493 176.843 177.300 0.060 0.000 1.204 76 P CA 0.061 63.178 63.100 0.027 0.000 0.768 76 P CB 0.711 32.352 31.700 -0.099 0.000 0.842 77 C N 0.148 119.470 119.300 0.036 0.000 3.272 77 C HA 0.808 5.298 4.460 0.050 0.000 0.363 77 C C -0.185 174.811 174.990 0.010 0.000 1.514 77 C CA -1.049 58.007 59.018 0.063 0.000 1.185 77 C CB 1.112 28.936 27.740 0.139 0.000 1.716 77 C HN 0.656 nan 8.230 nan 0.000 0.440 78 A N 0.752 123.576 122.820 0.005 0.000 2.450 78 A HA 0.650 5.000 4.320 0.050 0.000 0.255 78 A C 0.598 178.186 177.584 0.006 0.000 1.096 78 A CA 0.588 52.618 52.037 -0.011 0.000 0.778 78 A CB -0.261 18.720 19.000 -0.032 0.000 1.031 78 A HN 2.404 nan 8.150 nan 0.000 0.494 79 A N 2.389 125.210 122.820 0.002 0.000 2.440 79 A HA 0.489 4.839 4.320 0.050 0.000 0.251 79 A C 0.131 177.720 177.584 0.008 0.000 1.089 79 A CA -0.274 51.766 52.037 0.005 0.000 0.779 79 A CB 0.000 18.998 19.000 -0.004 0.000 1.022 79 A HN 1.068 nan 8.150 nan 0.000 0.492 80 V N 5.151 125.078 119.914 0.021 0.000 2.389 80 V HA 0.070 4.220 4.120 0.050 0.000 0.264 80 V C 1.148 177.251 176.094 0.015 0.000 1.049 80 V CA 0.144 62.462 62.300 0.030 0.000 0.932 80 V CB 0.318 32.174 31.823 0.056 0.000 1.011 80 V HN 0.885 nan 8.190 nan 0.000 0.475 81 L N 2.428 123.641 121.223 -0.017 0.000 2.202 81 L HA 0.332 4.702 4.340 0.050 0.000 0.205 81 L C 0.581 177.438 176.870 -0.022 0.000 1.083 81 L CA 0.865 55.672 54.840 -0.055 0.000 0.790 81 L CB 0.157 42.126 42.059 -0.150 0.000 0.942 81 L HN 0.694 nan 8.230 nan 0.000 0.452 82 D N -2.154 118.262 120.400 0.027 0.000 2.720 82 D HA 0.359 5.029 4.640 0.050 0.000 0.239 82 D C -1.577 174.917 176.300 0.322 0.000 1.218 82 D CA -0.207 53.894 54.000 0.168 0.000 0.748 82 D CB 2.081 43.004 40.800 0.206 0.000 1.387 82 D HN -0.295 nan 8.370 nan 0.000 0.438 83 V N 1.872 121.986 119.914 0.334 0.000 2.577 83 V HA 0.775 4.925 4.120 0.050 0.000 0.303 83 V C -0.693 175.574 176.094 0.288 0.000 1.042 83 V CA -0.763 61.736 62.300 0.331 0.000 0.872 83 V CB 1.613 33.563 31.823 0.212 0.000 0.998 83 V HN 0.492 nan 8.190 nan 0.000 0.423 84 V N 3.944 124.022 119.914 0.274 0.000 2.971 84 V HA 0.751 4.901 4.120 0.050 0.000 0.309 84 V C -0.483 175.700 176.094 0.148 0.000 1.130 84 V CA 0.018 62.392 62.300 0.123 0.000 0.964 84 V CB 3.056 34.829 31.823 -0.083 0.000 1.029 84 V HN 0.934 nan 8.190 nan 0.000 0.427 85 T N 5.139 119.754 114.554 0.102 0.000 2.807 85 T HA 0.639 5.019 4.350 0.050 0.000 0.279 85 T C -1.056 173.697 174.700 0.090 0.000 0.993 85 T CA -0.323 61.851 62.100 0.123 0.000 0.970 85 T CB 1.256 70.171 68.868 0.080 0.000 0.950 85 T HN 0.801 nan 8.240 nan 0.000 0.441 86 E N 1.481 121.768 120.200 0.144 0.000 2.307 86 E HA 0.490 4.870 4.350 0.050 0.000 0.280 86 E C -0.482 176.184 176.600 0.109 0.000 0.900 86 E CA -0.583 55.865 56.400 0.079 0.000 0.790 86 E CB 1.132 30.823 29.700 -0.015 0.000 1.261 86 E HN 0.877 nan 8.360 nan 0.000 0.405 87 A N 3.259 126.112 122.820 0.056 0.000 2.610 87 A HA -0.089 4.261 4.320 0.050 0.000 0.299 87 A C 1.049 178.668 177.584 0.058 0.000 1.487 87 A CA 1.425 53.493 52.037 0.051 0.000 0.743 87 A CB -2.393 16.639 19.000 0.052 0.000 1.070 87 A HN 1.846 nan 8.150 nan 0.000 0.439 88 G N -1.513 107.317 108.800 0.048 0.000 2.295 88 G HA2 -0.096 3.894 3.960 0.050 0.000 0.287 88 G HA3 -0.096 3.894 3.960 0.050 0.000 0.287 88 G C -0.072 174.847 174.900 0.032 0.000 1.055 88 G CA 1.342 46.463 45.100 0.034 0.000 0.922 88 G HN 2.160 nan 8.290 nan 0.000 0.503 89 R N -0.279 120.254 120.500 0.056 0.000 2.566 89 R HA 0.436 4.806 4.340 0.050 0.000 0.271 89 R C -1.571 174.731 176.300 0.003 0.000 1.071 89 R CA -0.853 55.246 56.100 -0.002 0.000 0.915 89 R CB 1.266 31.588 30.300 0.036 0.000 1.228 89 R HN 0.071 nan 8.270 nan 0.000 0.449 90 D N 2.724 123.045 120.400 -0.132 0.000 2.193 90 D HA 0.300 4.970 4.640 0.050 0.000 0.249 90 D C -0.914 175.247 176.300 -0.232 0.000 1.034 90 D CA 0.272 54.244 54.000 -0.046 0.000 0.902 90 D CB 1.038 41.834 40.800 -0.007 0.000 1.182 90 D HN 0.320 nan 8.370 nan 0.000 0.436 91 W N 1.304 122.648 121.300 0.074 0.000 2.883 91 W HA 0.434 5.125 4.660 0.050 0.000 0.335 91 W C -0.859 175.880 176.519 0.367 0.000 1.083 91 W CA -0.903 56.552 57.345 0.183 0.000 1.233 91 W CB 1.246 30.648 29.460 -0.096 0.000 1.412 91 W HN 0.070 nan 8.180 nan 0.000 0.490 92 L N 4.759 126.352 121.223 0.616 0.000 2.343 92 L HA 0.583 4.953 4.340 0.050 0.000 0.278 92 L C -1.471 175.619 176.870 0.368 0.000 0.996 92 L CA -0.942 54.162 54.840 0.440 0.000 0.831 92 L CB 1.033 43.237 42.059 0.242 0.000 1.232 92 L HN 0.482 nan 8.230 nan 0.000 0.413 93 L N 6.454 127.780 121.223 0.173 0.000 2.272 93 L HA 0.547 4.917 4.340 0.050 0.000 0.289 93 L C -1.242 175.577 176.870 -0.084 0.000 1.032 93 L CA -0.431 54.295 54.840 -0.191 0.000 0.810 93 L CB 1.082 42.710 42.059 -0.720 0.000 1.205 93 L HN 0.675 nan 8.230 nan 0.000 0.422 94 L N 3.727 124.928 121.223 -0.038 0.000 2.341 94 L HA 0.640 5.010 4.340 0.050 0.000 0.267 94 L C 0.624 177.508 176.870 0.023 0.000 1.009 94 L CA -0.735 54.111 54.840 0.011 0.000 0.819 94 L CB 1.917 44.009 42.059 0.054 0.000 1.323 94 L HN 0.552 nan 8.230 nan 0.000 0.425 95 G N 0.008 108.818 108.800 0.017 0.000 2.588 95 G HA2 0.266 4.256 3.960 0.050 0.000 0.281 95 G HA3 0.266 4.256 3.960 0.050 0.000 0.281 95 G C -0.826 174.141 174.900 0.112 0.000 1.236 95 G CA -0.316 44.803 45.100 0.031 0.000 0.969 95 G HN 0.668 nan 8.290 nan 0.000 0.504 96 E N -0.947 119.326 120.200 0.121 0.000 2.301 96 E HA 0.364 4.745 4.350 0.050 0.000 0.275 96 E C -0.805 175.814 176.600 0.032 0.000 1.030 96 E CA -0.576 55.925 56.400 0.170 0.000 0.852 96 E CB 1.363 31.178 29.700 0.191 0.000 1.060 96 E HN 0.079 nan 8.360 nan 0.000 0.401 97 V N 6.203 126.098 119.914 -0.032 0.000 2.383 97 V HA 0.251 4.401 4.120 0.050 0.000 0.275 97 V C -2.097 173.949 176.094 -0.080 0.000 1.036 97 V CA -1.789 60.457 62.300 -0.090 0.000 0.889 97 V CB 0.973 32.707 31.823 -0.148 0.000 0.985 97 V HN 0.770 nan 8.190 nan 0.000 0.459 98 P HA 0.320 nan 4.420 nan 0.000 0.266 98 P C 0.645 177.888 177.300 -0.095 0.000 1.193 98 P CA 1.544 64.600 63.100 -0.075 0.000 0.770 98 P CB 0.388 32.037 31.700 -0.086 0.000 0.836 99 G N 1.773 110.535 108.800 -0.063 0.000 2.508 99 G HA2 -0.145 3.845 3.960 0.050 0.000 0.220 99 G HA3 -0.145 3.845 3.960 0.050 0.000 0.220 99 G C -1.273 173.596 174.900 -0.052 0.000 1.287 99 G CA -0.620 44.440 45.100 -0.067 0.000 0.916 99 G HN 0.574 nan 8.290 nan 0.000 0.574 100 Q N 0.411 120.174 119.800 -0.061 0.000 2.413 100 Q HA 0.512 4.882 4.340 0.050 0.000 0.276 100 Q C -0.485 175.482 176.000 -0.056 0.000 1.099 100 Q CA -0.367 55.408 55.803 -0.047 0.000 0.814 100 Q CB 1.881 30.593 28.738 -0.044 0.000 1.379 100 Q HN 0.909 nan 8.270 nan 0.000 0.436 101 D N 0.056 120.429 120.400 -0.044 0.000 2.382 101 D HA -0.036 4.634 4.640 0.050 0.000 0.240 101 D C 0.651 176.931 176.300 -0.033 0.000 1.146 101 D CA -0.340 53.632 54.000 -0.046 0.000 0.897 101 D CB 0.935 41.713 40.800 -0.037 0.000 1.197 101 D HN 0.450 nan 8.370 nan 0.000 0.432 102 L N 0.818 122.021 121.223 -0.033 0.000 2.042 102 L HA -0.169 4.201 4.340 0.050 0.000 0.210 102 L C 2.173 179.027 176.870 -0.026 0.000 1.076 102 L CA 0.974 55.797 54.840 -0.028 0.000 0.749 102 L CB -0.378 41.665 42.059 -0.027 0.000 0.893 102 L HN 0.596 nan 8.230 nan 0.000 0.432 103 L N -0.691 120.515 121.223 -0.027 0.000 1.989 103 L HA -0.222 4.148 4.340 0.050 0.000 0.211 103 L C 2.566 179.435 176.870 -0.002 0.000 1.071 103 L CA 2.041 56.865 54.840 -0.026 0.000 0.749 103 L CB -0.631 41.413 42.059 -0.025 0.000 0.890 103 L HN 0.097 nan 8.230 nan 0.000 0.431 104 S N -0.416 115.292 115.700 0.014 0.000 2.399 104 S HA -0.078 4.422 4.470 0.050 0.000 0.231 104 S C 1.043 175.712 174.600 0.114 0.000 1.022 104 S CA 0.721 58.953 58.200 0.053 0.000 0.983 104 S CB -0.714 62.506 63.200 0.032 0.000 0.803 104 S HN 0.772 nan 8.310 nan 0.000 0.480 105 S N 1.817 117.557 115.700 0.065 0.000 2.558 105 S HA -0.027 4.473 4.470 0.050 0.000 0.287 105 S C -0.148 174.580 174.600 0.214 0.000 1.321 105 S CA -0.125 58.125 58.200 0.084 0.000 1.048 105 S CB 0.026 63.236 63.200 0.016 0.000 0.844 105 S HN 0.369 nan 8.310 nan 0.000 0.512 106 H N 2.046 121.092 119.070 -0.040 0.000 2.713 106 H HA 0.459 5.045 4.556 0.050 0.000 0.294 106 H C -0.175 175.124 175.328 -0.049 0.000 1.366 106 H CA -0.523 55.500 56.048 -0.041 0.000 1.139 106 H CB -0.946 28.798 29.762 -0.031 0.000 1.487 106 H HN 0.405 nan 8.280 nan 0.000 0.504 107 L N -0.050 121.196 121.223 0.038 0.000 2.375 107 L HA 0.566 4.936 4.340 0.050 0.000 0.268 107 L C 0.848 177.673 176.870 -0.074 0.000 1.058 107 L CA -1.357 53.473 54.840 -0.017 0.000 0.803 107 L CB 0.999 43.040 42.059 -0.029 0.000 1.212 107 L HN 0.238 nan 8.230 nan 0.000 0.451 108 A N 2.278 125.044 122.820 -0.090 0.000 2.425 108 A HA 0.302 4.652 4.320 0.050 0.000 0.242 108 A C -1.485 175.938 177.584 -0.267 0.000 1.077 108 A CA -1.046 50.903 52.037 -0.148 0.000 0.781 108 A CB -0.205 18.732 19.000 -0.105 0.000 1.020 108 A HN 0.641 nan 8.150 nan 0.000 0.494 109 P HA -0.220 nan 4.420 nan 0.000 0.216 109 P C 1.412 178.192 177.300 -0.867 0.000 1.150 109 P CA 2.182 64.803 63.100 -0.797 0.000 0.837 109 P CB 0.016 30.935 31.700 -1.301 0.000 0.786 110 A N 0.483 122.874 122.820 -0.715 0.000 1.933 110 A HA -0.195 4.155 4.320 0.050 0.000 0.218 110 A C 2.233 179.750 177.584 -0.112 0.000 1.175 110 A CA 1.542 53.412 52.037 -0.278 0.000 0.628 110 A CB -1.129 17.885 19.000 0.022 0.000 0.814 110 A HN 0.202 nan 8.150 nan 0.000 0.444 111 E N -0.091 120.034 120.200 -0.125 0.000 2.072 111 E HA -0.155 4.225 4.350 0.050 0.000 0.191 111 E C 2.025 178.592 176.600 -0.055 0.000 0.985 111 E CA 1.192 57.556 56.400 -0.060 0.000 0.801 111 E CB -0.135 29.533 29.700 -0.053 0.000 0.750 111 E HN 0.580 nan 8.360 nan 0.000 0.452 112 K N 0.668 121.003 120.400 -0.108 0.000 2.057 112 K HA -0.131 4.219 4.320 0.050 0.000 0.207 112 K C 2.436 179.024 176.600 -0.019 0.000 1.049 112 K CA 1.668 57.908 56.287 -0.079 0.000 0.931 112 K CB -0.299 32.123 32.500 -0.132 0.000 0.714 112 K HN 0.135 nan 8.250 nan 0.000 0.440 113 V N -1.370 118.539 119.914 -0.009 0.000 2.515 113 V HA -0.160 3.990 4.120 0.050 0.000 0.250 113 V C 2.083 178.298 176.094 0.201 0.000 1.058 113 V CA 1.743 64.141 62.300 0.163 0.000 1.064 113 V CB -0.425 31.562 31.823 0.274 0.000 0.675 113 V HN 0.073 nan 8.190 nan 0.000 0.461 114 S N 0.706 116.471 115.700 0.108 0.000 2.368 114 S HA 0.036 4.536 4.470 0.050 0.000 0.224 114 S C 1.861 176.496 174.600 0.059 0.000 1.029 114 S CA 1.967 60.214 58.200 0.079 0.000 0.988 114 S CB -0.435 62.794 63.200 0.048 0.000 0.838 114 S HN 0.626 nan 8.310 nan 0.000 0.462 115 I N 0.715 121.313 120.570 0.047 0.000 2.252 115 I HA -0.204 3.996 4.170 0.050 0.000 0.245 115 I C 2.464 178.600 176.117 0.031 0.000 1.102 115 I CA 1.102 62.419 61.300 0.029 0.000 1.385 115 I CB -0.270 37.755 38.000 0.042 0.000 1.064 115 I HN 0.297 nan 8.210 nan 0.000 0.414 116 M N 1.094 120.750 119.600 0.094 0.000 2.080 116 M HA -0.173 4.337 4.480 0.050 0.000 0.260 116 M C 2.286 178.763 176.300 0.294 0.000 1.068 116 M CA 2.235 57.626 55.300 0.150 0.000 1.109 116 M CB -0.501 32.173 32.600 0.123 0.000 1.342 116 M HN 0.231 nan 8.290 nan 0.000 0.405 117 A N -0.378 122.646 122.820 0.340 0.000 1.902 117 A HA -0.172 4.178 4.320 0.050 0.000 0.217 117 A C 1.887 179.510 177.584 0.064 0.000 1.181 117 A CA 2.083 54.219 52.037 0.165 0.000 0.623 117 A CB -1.060 17.911 19.000 -0.048 0.000 0.818 117 A HN 0.557 nan 8.150 nan 0.000 0.443 118 D N 0.161 120.557 120.400 -0.007 0.000 2.117 118 D HA -0.052 4.618 4.640 0.050 0.000 0.197 118 D C 2.250 178.442 176.300 -0.179 0.000 0.987 118 D CA 1.566 55.511 54.000 -0.092 0.000 0.829 118 D CB -0.496 40.242 40.800 -0.104 0.000 0.961 118 D HN 0.416 nan 8.370 nan 0.000 0.460 119 A N 0.954 123.619 122.820 -0.259 0.000 1.902 119 A HA -0.168 4.182 4.320 0.050 0.000 0.217 119 A C 2.176 179.710 177.584 -0.083 0.000 1.181 119 A CA 1.372 53.151 52.037 -0.430 0.000 0.623 119 A CB -0.383 18.296 19.000 -0.536 0.000 0.818 119 A HN 0.080 nan 8.150 nan 0.000 0.443 120 M N -0.591 118.992 119.600 -0.027 0.000 2.086 120 M HA -0.112 4.398 4.480 0.050 0.000 0.261 120 M C 2.227 178.388 176.300 -0.232 0.000 1.067 120 M CA 1.573 56.756 55.300 -0.195 0.000 1.116 120 M CB -1.270 31.302 32.600 -0.046 0.000 1.348 120 M HN 0.410 nan 8.290 nan 0.000 0.407 121 R N -0.481 120.026 120.500 0.011 0.000 2.083 121 R HA -0.169 4.201 4.340 0.050 0.000 0.237 121 R C 2.401 178.681 176.300 -0.033 0.000 1.137 121 R CA 1.734 57.811 56.100 -0.039 0.000 0.951 121 R CB -0.467 29.746 30.300 -0.146 0.000 0.851 121 R HN 0.353 nan 8.270 nan 0.000 0.434 122 R N 0.746 121.209 120.500 -0.062 0.000 2.080 122 R HA -0.179 4.191 4.340 0.050 0.000 0.236 122 R C 2.229 178.555 176.300 0.042 0.000 1.137 122 R CA 1.603 57.685 56.100 -0.029 0.000 0.943 122 R CB -0.388 29.858 30.300 -0.090 0.000 0.846 122 R HN 0.146 nan 8.270 nan 0.000 0.431 123 L N 0.511 121.762 121.223 0.048 0.000 2.046 123 L HA -0.154 4.216 4.340 0.050 0.000 0.208 123 L C 1.652 178.643 176.870 0.202 0.000 1.077 123 L CA 1.907 56.808 54.840 0.102 0.000 0.747 123 L CB -0.536 41.517 42.059 -0.009 0.000 0.896 123 L HN 0.296 nan 8.230 nan 0.000 0.432 124 H N -1.582 117.547 119.070 0.098 0.000 2.556 124 H HA 0.110 4.693 4.556 0.046 0.000 0.268 124 H C 1.711 177.078 175.328 0.064 0.000 0.996 124 H CA 0.996 57.099 56.048 0.092 0.000 1.157 124 H CB -0.519 29.333 29.762 0.149 0.000 1.355 124 H HN 0.321 nan 8.280 nan 0.000 0.597 125 T N 0.426 115.077 114.554 0.161 0.000 3.057 125 T HA 0.165 4.545 4.350 0.050 0.000 0.254 125 T C 1.095 175.852 174.700 0.096 0.000 1.094 125 T CA -0.177 61.979 62.100 0.093 0.000 1.088 125 T CB 0.285 69.180 68.868 0.046 0.000 0.934 125 T HN 0.107 nan 8.240 nan 0.000 0.497 126 L N 1.895 123.196 121.223 0.130 0.000 2.482 126 L HA 0.147 4.517 4.340 0.050 0.000 0.273 126 L C 0.652 177.605 176.870 0.138 0.000 1.228 126 L CA -0.309 54.616 54.840 0.142 0.000 0.827 126 L CB 0.203 42.388 42.059 0.211 0.000 1.099 126 L HN 0.096 nan 8.230 nan 0.000 0.494 127 D N 3.215 123.698 120.400 0.138 0.000 2.336 127 D HA 0.097 4.767 4.640 0.050 0.000 0.249 127 D C -1.449 174.936 176.300 0.142 0.000 1.213 127 D CA -1.957 52.113 54.000 0.116 0.000 0.870 127 D CB 1.309 42.168 40.800 0.099 0.000 1.076 127 D HN 0.218 nan 8.370 nan 0.000 0.483 128 P HA -0.121 nan 4.420 nan 0.000 0.222 128 P C 0.981 178.304 177.300 0.040 0.000 1.147 128 P CA 0.537 63.676 63.100 0.064 0.000 0.790 128 P CB 0.253 31.973 31.700 0.033 0.000 0.780 129 A N 0.637 123.488 122.820 0.052 0.000 2.019 129 A HA -0.120 4.230 4.320 0.050 0.000 0.219 129 A C 2.155 179.770 177.584 0.051 0.000 1.164 129 A CA 2.157 54.215 52.037 0.036 0.000 0.644 129 A CB -1.708 17.315 19.000 0.039 0.000 0.805 129 A HN 0.395 nan 8.150 nan 0.000 0.449 130 T N -4.658 109.967 114.554 0.119 0.000 3.129 130 T HA 0.126 4.506 4.350 0.050 0.000 0.251 130 T C 0.501 175.355 174.700 0.257 0.000 1.117 130 T CA 0.379 62.604 62.100 0.209 0.000 1.034 130 T CB -1.029 68.008 68.868 0.282 0.000 0.968 130 T HN 0.323 nan 8.240 nan 0.000 0.526 131 C N 4.606 123.904 119.300 -0.003 0.000 2.255 131 C HA 0.561 5.052 4.460 0.050 0.000 0.326 131 C C -0.992 173.681 174.990 -0.528 0.000 1.258 131 C CA -2.097 56.609 59.018 -0.521 0.000 1.676 131 C CB 1.033 28.447 27.740 -0.543 0.000 2.314 131 C HN 0.353 nan 8.230 nan 0.000 0.509 132 P HA 0.059 nan 4.420 nan 0.000 0.245 132 P C -0.251 176.552 177.300 -0.828 0.000 1.212 132 P CA 0.490 63.132 63.100 -0.763 0.000 0.774 132 P CB -0.073 31.123 31.700 -0.840 0.000 0.999 133 F N 1.235 120.983 119.950 -0.336 0.000 2.371 133 F HA 0.303 4.859 4.527 0.049 0.000 0.363 133 F C 0.708 176.460 175.800 -0.081 0.000 1.122 133 F CA -1.224 56.658 58.000 -0.197 0.000 1.129 133 F CB 0.453 39.268 39.000 -0.308 0.000 1.173 133 F HN -0.249 nan 8.300 nan 0.000 0.489 134 D N 2.604 123.103 120.400 0.165 0.000 2.411 134 D HA 0.120 4.790 4.640 0.050 0.000 0.225 134 D C -0.223 176.301 176.300 0.374 0.000 1.156 134 D CA -0.220 53.896 54.000 0.194 0.000 0.874 134 D CB 0.145 41.008 40.800 0.106 0.000 1.034 134 D HN 0.381 nan 8.370 nan 0.000 0.502 135 H N 2.429 121.566 119.070 0.111 0.000 2.539 135 H HA 0.233 4.819 4.556 0.049 0.000 0.293 135 H C 0.123 175.546 175.328 0.159 0.000 1.156 135 H CA -0.341 55.783 56.048 0.127 0.000 1.012 135 H CB -0.201 29.593 29.762 0.053 0.000 1.600 135 H HN 0.381 nan 8.280 nan 0.000 0.538 136 Q N -0.101 119.869 119.800 0.284 0.000 2.479 136 Q HA 0.153 4.523 4.340 0.050 0.000 0.267 136 Q C 1.382 177.455 176.000 0.123 0.000 1.071 136 Q CA 0.329 56.221 55.803 0.149 0.000 0.935 136 Q CB 1.028 29.770 28.738 0.006 0.000 1.295 136 Q HN 0.552 nan 8.270 nan 0.000 0.476 137 A N 2.901 125.789 122.820 0.113 0.000 1.892 137 A HA -0.310 4.040 4.320 0.050 0.000 0.218 137 A C 1.872 179.497 177.584 0.068 0.000 1.188 137 A CA 2.285 54.412 52.037 0.150 0.000 0.631 137 A CB -0.551 18.486 19.000 0.062 0.000 0.822 137 A HN 0.868 nan 8.150 nan 0.000 0.447 138 K N -1.271 119.086 120.400 -0.072 0.000 2.032 138 K HA -0.233 4.117 4.320 0.050 0.000 0.209 138 K C 1.876 178.447 176.600 -0.049 0.000 1.048 138 K CA 1.787 58.005 56.287 -0.114 0.000 0.927 138 K CB -0.722 31.638 32.500 -0.234 0.000 0.712 138 K HN 0.553 nan 8.250 nan 0.000 0.441 139 H N 0.774 119.872 119.070 0.048 0.000 2.321 139 H HA 0.058 4.645 4.556 0.050 0.000 0.300 139 H C 2.250 177.602 175.328 0.040 0.000 1.087 139 H CA 1.341 57.407 56.048 0.031 0.000 1.319 139 H CB -0.108 29.661 29.762 0.012 0.000 1.379 139 H HN 0.176 nan 8.280 nan 0.000 0.501 140 R N 0.637 121.245 120.500 0.181 0.000 2.096 140 R HA -0.030 4.340 4.340 0.050 0.000 0.235 140 R C 2.642 179.053 176.300 0.185 0.000 1.127 140 R CA 0.441 56.650 56.100 0.180 0.000 0.968 140 R CB -0.820 29.577 30.300 0.161 0.000 0.861 140 R HN 0.377 nan 8.270 nan 0.000 0.440 141 I N 0.878 121.526 120.570 0.129 0.000 2.179 141 I HA -0.278 3.922 4.170 0.050 0.000 0.242 141 I C 2.536 178.735 176.117 0.138 0.000 1.088 141 I CA 1.519 62.864 61.300 0.075 0.000 1.357 141 I CB -0.310 37.707 38.000 0.029 0.000 1.051 141 I HN 0.116 nan 8.210 nan 0.000 0.409 142 E N 1.443 121.720 120.200 0.128 0.000 2.058 142 E HA -0.295 4.085 4.350 0.050 0.000 0.194 142 E C 2.177 178.797 176.600 0.034 0.000 0.997 142 E CA 1.584 58.046 56.400 0.103 0.000 0.801 142 E CB -0.187 29.572 29.700 0.099 0.000 0.746 142 E HN 0.089 nan 8.360 nan 0.000 0.450 143 R N 0.438 120.971 120.500 0.054 0.000 2.081 143 R HA 0.046 4.416 4.340 0.050 0.000 0.235 143 R C 2.169 178.402 176.300 -0.112 0.000 1.131 143 R CA 1.795 57.902 56.100 0.011 0.000 0.960 143 R CB -1.170 29.196 30.300 0.111 0.000 0.856 143 R HN 0.278 nan 8.270 nan 0.000 0.436 144 A N 0.566 123.317 122.820 -0.115 0.000 1.940 144 A HA -0.195 4.155 4.320 0.050 0.000 0.219 144 A C 2.261 179.650 177.584 -0.325 0.000 1.176 144 A CA 1.709 53.546 52.037 -0.332 0.000 0.631 144 A CB -0.605 18.143 19.000 -0.420 0.000 0.814 144 A HN 0.416 nan 8.150 nan 0.000 0.446 145 R N -0.243 120.095 120.500 -0.270 0.000 2.066 145 R HA -0.137 4.233 4.340 0.050 0.000 0.232 145 R C 2.413 178.523 176.300 -0.317 0.000 1.131 145 R CA 2.305 58.090 56.100 -0.526 0.000 0.955 145 R CB -0.705 29.301 30.300 -0.491 0.000 0.851 145 R HN 0.633 nan 8.270 nan 0.000 0.432 146 T N -1.082 113.356 114.554 -0.193 0.000 2.788 146 T HA -0.119 4.261 4.350 0.050 0.000 0.268 146 T C 1.915 176.537 174.700 -0.130 0.000 1.044 146 T CA 1.182 63.200 62.100 -0.137 0.000 1.139 146 T CB -0.331 68.484 68.868 -0.088 0.000 0.867 146 T HN 0.355 nan 8.240 nan 0.000 0.454 147 R N 0.313 120.722 120.500 -0.152 0.000 2.115 147 R HA 0.153 4.523 4.340 0.050 0.000 0.230 147 R C 2.663 178.910 176.300 -0.088 0.000 1.111 147 R CA 1.507 57.524 56.100 -0.139 0.000 0.976 147 R CB -0.496 29.662 30.300 -0.237 0.000 0.870 147 R HN 0.480 nan 8.270 nan 0.000 0.445 148 M N 1.207 120.765 119.600 -0.069 0.000 2.099 148 M HA -0.152 4.358 4.480 0.050 0.000 0.262 148 M C 1.530 177.784 176.300 -0.076 0.000 1.067 148 M CA 1.779 57.066 55.300 -0.020 0.000 1.124 148 M CB 0.091 32.696 32.600 0.009 0.000 1.353 148 M HN 0.037 nan 8.290 nan 0.000 0.410 149 E N 0.281 120.410 120.200 -0.119 0.000 2.153 149 E HA -0.149 4.231 4.350 0.050 0.000 0.194 149 E C 1.708 178.264 176.600 -0.073 0.000 0.988 149 E CA 1.165 57.504 56.400 -0.102 0.000 0.811 149 E CB -0.172 29.458 29.700 -0.116 0.000 0.746 149 E HN 0.673 nan 8.360 nan 0.000 0.466 150 A N 0.254 123.032 122.820 -0.071 0.000 2.235 150 A HA 0.204 4.554 4.320 0.050 0.000 0.208 150 A C 1.664 179.219 177.584 -0.049 0.000 1.172 150 A CA 0.735 52.739 52.037 -0.056 0.000 0.786 150 A CB -0.435 18.531 19.000 -0.057 0.000 0.804 150 A HN 0.315 nan 8.150 nan 0.000 0.479 151 G N -0.732 108.037 108.800 -0.051 0.000 2.198 151 G HA2 -0.260 3.730 3.960 0.050 0.000 0.260 151 G HA3 -0.260 3.730 3.960 0.050 0.000 0.260 151 G C 0.574 175.445 174.900 -0.047 0.000 1.025 151 G CA 0.530 45.603 45.100 -0.046 0.000 0.769 151 G HN 0.526 nan 8.290 nan 0.000 0.507 152 L N -0.452 120.739 121.223 -0.053 0.000 2.599 152 L HA 0.153 4.523 4.340 0.050 0.000 0.230 152 L C 1.322 178.154 176.870 -0.064 0.000 1.141 152 L CA -0.099 54.707 54.840 -0.056 0.000 0.877 152 L CB 0.124 42.144 42.059 -0.065 0.000 1.009 152 L HN 0.161 nan 8.230 nan 0.000 0.447 153 V N 1.184 121.053 119.914 -0.075 0.000 2.479 153 V HA -0.058 4.092 4.120 0.050 0.000 0.281 153 V C 0.136 176.169 176.094 -0.102 0.000 1.031 153 V CA -0.080 62.149 62.300 -0.120 0.000 1.038 153 V CB 0.886 32.594 31.823 -0.192 0.000 0.981 153 V HN 0.132 nan 8.190 nan 0.000 0.478 154 D N 4.308 124.655 120.400 -0.089 0.000 2.402 154 D HA 0.128 4.798 4.640 0.050 0.000 0.235 154 D C 1.065 177.323 176.300 -0.071 0.000 1.226 154 D CA 0.128 54.090 54.000 -0.062 0.000 0.918 154 D CB 0.941 41.719 40.800 -0.036 0.000 1.043 154 D HN 0.579 nan 8.370 nan 0.000 0.506 155 Q N 1.661 121.419 119.800 -0.069 0.000 2.500 155 Q HA -0.062 4.308 4.340 0.050 0.000 0.213 155 Q C 0.433 176.410 176.000 -0.037 0.000 0.974 155 Q CA 0.734 56.500 55.803 -0.063 0.000 0.918 155 Q CB 0.490 29.195 28.738 -0.056 0.000 0.980 155 Q HN 0.546 nan 8.270 nan 0.000 0.505 156 D N -0.056 120.327 120.400 -0.030 0.000 2.354 156 D HA -0.056 4.614 4.640 0.050 0.000 0.209 156 D C 0.298 176.590 176.300 -0.014 0.000 1.015 156 D CA 0.646 54.635 54.000 -0.018 0.000 0.867 156 D CB 0.308 41.098 40.800 -0.015 0.000 0.933 156 D HN 0.117 nan 8.370 nan 0.000 0.520 157 D N 0.116 120.506 120.400 -0.017 0.000 2.538 157 D HA 0.138 4.808 4.640 0.050 0.000 0.231 157 D C 0.058 176.357 176.300 -0.001 0.000 1.229 157 D CA -0.148 53.847 54.000 -0.007 0.000 0.828 157 D CB 0.228 41.026 40.800 -0.004 0.000 1.035 157 D HN 0.005 nan 8.370 nan 0.000 0.495 158 L N 0.569 121.791 121.223 -0.002 0.000 2.436 158 L HA 0.252 4.622 4.340 0.050 0.000 0.265 158 L C 0.776 177.668 176.870 0.036 0.000 1.168 158 L CA -0.686 54.169 54.840 0.026 0.000 0.815 158 L CB 0.567 42.646 42.059 0.032 0.000 1.109 158 L HN -0.035 nan 8.230 nan 0.000 0.462 159 D N 1.157 121.593 120.400 0.060 0.000 2.378 159 D HA -0.039 4.631 4.640 0.050 0.000 0.238 159 D C 1.058 177.313 176.300 -0.075 0.000 1.180 159 D CA 0.056 54.041 54.000 -0.026 0.000 0.895 159 D CB 0.757 41.507 40.800 -0.083 0.000 1.192 159 D HN 0.525 nan 8.370 nan 0.000 0.438 160 E N 0.681 120.831 120.200 -0.082 0.000 2.097 160 E HA -0.252 4.128 4.350 0.050 0.000 0.196 160 E C 1.352 177.892 176.600 -0.100 0.000 1.000 160 E CA 1.283 57.640 56.400 -0.071 0.000 0.804 160 E CB 0.001 29.668 29.700 -0.054 0.000 0.740 160 E HN 0.595 nan 8.360 nan 0.000 0.454 161 E N -0.076 120.001 120.200 -0.206 0.000 2.526 161 E HA -0.124 4.256 4.350 0.050 0.000 0.198 161 E C 0.886 177.392 176.600 -0.157 0.000 1.091 161 E CA 0.676 56.954 56.400 -0.203 0.000 0.880 161 E CB 0.069 29.630 29.700 -0.233 0.000 0.873 161 E HN 0.329 nan 8.360 nan 0.000 0.527 162 H N -0.142 118.922 119.070 -0.010 0.000 3.046 162 H HA 0.183 4.768 4.556 0.049 0.000 0.262 162 H C 0.199 175.511 175.328 -0.027 0.000 1.044 162 H CA -0.275 55.760 56.048 -0.020 0.000 1.209 162 H CB 0.317 30.058 29.762 -0.034 0.000 1.507 162 H HN 0.104 nan 8.280 nan 0.000 0.507 163 Q N 0.937 120.780 119.800 0.072 0.000 2.269 163 Q HA 0.110 4.480 4.340 0.050 0.000 0.300 163 Q C 1.167 177.183 176.000 0.026 0.000 1.070 163 Q CA 1.312 57.135 55.803 0.032 0.000 0.957 163 Q CB 0.465 29.208 28.738 0.009 0.000 1.131 163 Q HN 0.766 nan 8.270 nan 0.000 0.377 164 G N 2.328 111.136 108.800 0.012 0.000 2.225 164 G HA2 -0.274 3.716 3.960 0.050 0.000 0.254 164 G HA3 -0.274 3.716 3.960 0.050 0.000 0.254 164 G C 0.175 175.079 174.900 0.007 0.000 0.988 164 G CA -0.002 45.102 45.100 0.007 0.000 0.625 164 G HN 0.474 nan 8.290 nan 0.000 0.527 165 L N 1.354 122.586 121.223 0.014 0.000 2.371 165 L HA 0.618 4.988 4.340 0.050 0.000 0.272 165 L C 1.186 178.045 176.870 -0.017 0.000 1.124 165 L CA -0.197 54.648 54.840 0.008 0.000 0.816 165 L CB 1.254 43.325 42.059 0.021 0.000 1.129 165 L HN 0.348 nan 8.230 nan 0.000 0.448 166 A N 4.701 127.517 122.820 -0.007 0.000 2.401 166 A HA 0.334 4.684 4.320 0.050 0.000 0.259 166 A C -1.619 175.958 177.584 -0.010 0.000 1.103 166 A CA -1.196 50.835 52.037 -0.011 0.000 0.789 166 A CB 0.228 19.230 19.000 0.004 0.000 1.035 166 A HN 0.604 nan 8.150 nan 0.000 0.491 167 P HA -0.278 nan 4.420 nan 0.000 0.218 167 P C 1.697 179.087 177.300 0.151 0.000 1.154 167 P CA 2.635 65.730 63.100 -0.008 0.000 0.872 167 P CB 0.152 31.840 31.700 -0.019 0.000 0.790 168 A N -0.339 122.548 122.820 0.111 0.000 1.940 168 A HA -0.265 4.085 4.320 0.050 0.000 0.219 168 A C 2.340 180.031 177.584 0.178 0.000 1.176 168 A CA 2.158 54.284 52.037 0.148 0.000 0.631 168 A CB -1.242 17.803 19.000 0.075 0.000 0.814 168 A HN 0.178 nan 8.150 nan 0.000 0.446 169 E N -0.080 120.185 120.200 0.109 0.000 2.072 169 E HA -0.129 4.251 4.350 0.050 0.000 0.191 169 E C 1.765 178.419 176.600 0.090 0.000 0.985 169 E CA 1.020 57.468 56.400 0.080 0.000 0.801 169 E CB -0.277 29.448 29.700 0.041 0.000 0.750 169 E HN 0.368 nan 8.360 nan 0.000 0.452 170 L N 0.040 121.322 121.223 0.099 0.000 2.093 170 L HA -0.063 4.307 4.340 0.050 0.000 0.208 170 L C 2.308 179.369 176.870 0.319 0.000 1.085 170 L CA 1.374 56.270 54.840 0.093 0.000 0.755 170 L CB -1.355 40.655 42.059 -0.082 0.000 0.904 170 L HN 0.239 nan 8.230 nan 0.000 0.435 171 F N 0.987 121.128 119.950 0.318 0.000 2.186 171 F HA -0.144 4.414 4.527 0.052 0.000 0.299 171 F C 2.418 178.238 175.800 0.033 0.000 1.090 171 F CA 1.112 59.195 58.000 0.138 0.000 1.307 171 F CB -0.154 38.880 39.000 0.057 0.000 1.019 171 F HN 0.040 nan 8.300 nan 0.000 0.489 172 A N 0.676 123.548 122.820 0.086 0.000 1.877 172 A HA -0.202 4.148 4.320 0.050 0.000 0.216 172 A C 2.357 179.901 177.584 -0.067 0.000 1.186 172 A CA 1.803 53.835 52.037 -0.008 0.000 0.620 172 A CB -0.714 18.319 19.000 0.055 0.000 0.822 172 A HN 0.429 nan 8.150 nan 0.000 0.443 173 R N -1.118 119.368 120.500 -0.023 0.000 2.096 173 R HA -0.109 4.261 4.340 0.050 0.000 0.235 173 R C 2.131 178.407 176.300 -0.039 0.000 1.127 173 R CA 1.365 57.454 56.100 -0.018 0.000 0.968 173 R CB -0.641 29.659 30.300 0.001 0.000 0.861 173 R HN 0.499 nan 8.270 nan 0.000 0.440 174 L N 1.721 122.886 121.223 -0.097 0.000 1.994 174 L HA -0.190 4.180 4.340 0.050 0.000 0.208 174 L C 1.957 178.763 176.870 -0.107 0.000 1.071 174 L CA 1.911 56.670 54.840 -0.135 0.000 0.745 174 L CB -0.321 41.549 42.059 -0.315 0.000 0.892 174 L HN -0.064 nan 8.230 nan 0.000 0.431 175 K N 0.054 120.254 120.400 -0.334 0.000 2.044 175 K HA -0.134 4.216 4.320 0.050 0.000 0.210 175 K C 2.096 178.615 176.600 -0.136 0.000 1.049 175 K CA 1.614 57.730 56.287 -0.286 0.000 0.927 175 K CB -0.970 31.315 32.500 -0.359 0.000 0.713 175 K HN 0.504 nan 8.250 nan 0.000 0.443 176 A N 1.386 124.145 122.820 -0.101 0.000 2.024 176 A HA -0.158 4.192 4.320 0.050 0.000 0.220 176 A C 1.852 179.400 177.584 -0.061 0.000 1.164 176 A CA 1.283 53.280 52.037 -0.067 0.000 0.643 176 A CB -0.297 18.678 19.000 -0.041 0.000 0.806 176 A HN 0.285 nan 8.150 nan 0.000 0.451 177 R N -1.535 118.953 120.500 -0.020 0.000 2.388 177 R HA 0.220 4.590 4.340 0.050 0.000 0.247 177 R C 0.349 176.478 176.300 -0.284 0.000 0.931 177 R CA -0.304 55.780 56.100 -0.028 0.000 1.082 177 R CB -0.186 30.197 30.300 0.139 0.000 1.135 177 R HN 0.533 nan 8.270 nan 0.000 0.525 178 M N 2.415 121.814 119.600 -0.335 0.000 2.286 178 M HA 0.023 4.533 4.480 0.050 0.000 0.365 178 M C -2.257 173.673 176.300 -0.617 0.000 1.443 178 M CA -1.214 53.711 55.300 -0.626 0.000 0.951 178 M CB 0.328 32.742 32.600 -0.309 0.000 1.961 178 M HN -0.189 nan 8.290 nan 0.000 0.468 179 P HA 0.116 nan 4.420 nan 0.000 0.272 179 P C -0.493 176.638 177.300 -0.281 0.000 1.223 179 P CA -0.252 62.563 63.100 -0.474 0.000 0.784 179 P CB 0.664 32.097 31.700 -0.445 0.000 0.923 180 D N 1.065 121.353 120.400 -0.188 0.000 2.087 180 D HA -0.021 4.649 4.640 0.050 0.000 0.203 180 D C 1.005 177.243 176.300 -0.103 0.000 0.976 180 D CA 1.545 55.468 54.000 -0.128 0.000 0.865 180 D CB -0.600 40.142 40.800 -0.095 0.000 1.005 180 D HN 0.430 nan 8.370 nan 0.000 0.449 181 G N -1.379 107.376 108.800 -0.076 0.000 2.531 181 G HA2 0.568 4.558 3.960 0.050 0.000 0.313 181 G HA3 0.568 4.558 3.960 0.050 0.000 0.313 181 G C -0.999 173.885 174.900 -0.028 0.000 1.238 181 G CA -0.468 44.605 45.100 -0.046 0.000 0.994 181 G HN 0.274 nan 8.290 nan 0.000 0.493 182 E N -0.502 119.698 120.200 0.001 0.000 2.263 182 E HA 0.166 4.546 4.350 0.050 0.000 0.268 182 E C -1.618 175.005 176.600 0.039 0.000 0.884 182 E CA -0.613 55.810 56.400 0.037 0.000 0.766 182 E CB 2.522 32.251 29.700 0.047 0.000 1.196 182 E HN 0.357 nan 8.360 nan 0.000 0.416 183 D N 4.177 124.612 120.400 0.058 0.000 2.524 183 D HA 0.160 4.830 4.640 0.050 0.000 0.222 183 D C -0.604 175.711 176.300 0.026 0.000 1.142 183 D CA -0.279 53.750 54.000 0.049 0.000 0.973 183 D CB 0.047 40.896 40.800 0.082 0.000 1.025 183 D HN 0.372 nan 8.370 nan 0.000 0.519 184 L N 2.891 124.125 121.223 0.019 0.000 2.462 184 L HA 0.223 4.593 4.340 0.050 0.000 0.272 184 L C 0.578 177.439 176.870 -0.015 0.000 1.166 184 L CA -0.192 54.651 54.840 0.004 0.000 0.880 184 L CB 0.525 42.595 42.059 0.018 0.000 1.142 184 L HN 0.165 nan 8.230 nan 0.000 0.473 185 V N 1.156 121.039 119.914 -0.050 0.000 3.202 185 V HA 0.505 4.655 4.120 0.050 0.000 0.306 185 V C -0.309 175.765 176.094 -0.033 0.000 1.283 185 V CA -1.004 61.269 62.300 -0.045 0.000 1.065 185 V CB 2.020 33.765 31.823 -0.131 0.000 1.079 185 V HN 0.254 nan 8.190 nan 0.000 0.448 186 V N 2.521 122.461 119.914 0.044 0.000 2.439 186 V HA 0.497 4.647 4.120 0.050 0.000 0.271 186 V C 0.804 176.948 176.094 0.082 0.000 1.040 186 V CA 0.818 63.152 62.300 0.056 0.000 1.002 186 V CB 0.434 32.362 31.823 0.175 0.000 1.000 186 V HN 1.224 nan 8.190 nan 0.000 0.477 187 T N 0.584 115.129 114.554 -0.016 0.000 2.940 187 T HA 0.335 4.715 4.350 0.050 0.000 0.288 187 T C 0.877 175.542 174.700 -0.057 0.000 1.033 187 T CA -0.529 61.587 62.100 0.026 0.000 1.033 187 T CB 1.645 70.485 68.868 -0.047 0.000 1.079 187 T HN 0.642 nan 8.240 nan 0.000 0.496 188 H N 1.204 120.198 119.070 -0.128 0.000 2.395 188 H HA 0.073 4.658 4.556 0.049 0.000 0.299 188 H C 1.913 177.141 175.328 -0.167 0.000 1.070 188 H CA 2.377 58.284 56.048 -0.234 0.000 1.356 188 H CB -0.488 29.087 29.762 -0.312 0.000 1.401 188 H HN 1.101 nan 8.280 nan 0.000 0.524 189 G N 0.328 109.128 108.800 -0.000 0.000 2.258 189 G HA2 -0.238 3.752 3.960 0.050 0.000 0.233 189 G HA3 -0.238 3.752 3.960 0.050 0.000 0.233 189 G C 0.231 175.153 174.900 0.036 0.000 1.006 189 G CA 0.500 45.575 45.100 -0.041 0.000 0.620 189 G HN 0.557 nan 8.290 nan 0.000 0.511 190 D N 0.329 120.903 120.400 0.291 0.000 3.220 190 D HA 0.518 5.188 4.640 0.050 0.000 0.309 190 D C 0.651 177.016 176.300 0.108 0.000 1.276 190 D CA 0.478 54.590 54.000 0.188 0.000 0.736 190 D CB -0.110 40.797 40.800 0.178 0.000 1.304 190 D HN 0.771 nan 8.370 nan 0.000 0.582 191 A N 1.454 124.278 122.820 0.006 0.000 3.030 191 A HA 0.398 4.748 4.320 0.050 0.000 0.273 191 A C 0.926 178.423 177.584 -0.145 0.000 1.841 191 A CA -0.300 51.637 52.037 -0.167 0.000 1.479 191 A CB -1.421 17.517 19.000 -0.103 0.000 1.048 191 A HN 0.561 nan 8.150 nan 0.000 0.612 192 C N -0.957 118.265 119.300 -0.130 0.000 2.486 192 C HA 0.682 5.172 4.460 0.050 0.000 0.348 192 C C 1.746 176.677 174.990 -0.099 0.000 1.203 192 C CA -0.955 58.002 59.018 -0.101 0.000 1.911 192 C CB 0.210 27.917 27.740 -0.055 0.000 2.340 192 C HN 0.646 nan 8.230 nan 0.000 0.511 193 L N 1.647 122.816 121.223 -0.090 0.000 2.042 193 L HA -0.035 4.335 4.340 0.050 0.000 0.210 193 L C -0.171 176.670 176.870 -0.048 0.000 1.076 193 L CA 1.739 56.536 54.840 -0.072 0.000 0.749 193 L CB -1.440 40.575 42.059 -0.072 0.000 0.893 193 L HN 0.659 nan 8.230 nan 0.000 0.432 194 P HA -0.086 nan 4.420 nan 0.000 0.239 194 P C 0.336 177.620 177.300 -0.026 0.000 1.184 194 P CA 1.066 64.149 63.100 -0.029 0.000 0.760 194 P CB -0.028 31.660 31.700 -0.021 0.000 0.884 195 N N -0.498 118.185 118.700 -0.029 0.000 2.230 195 N HA 0.130 4.900 4.740 0.050 0.000 0.202 195 N C 0.044 175.584 175.510 0.049 0.000 1.119 195 N CA 0.023 53.073 53.050 -0.000 0.000 0.851 195 N CB 0.259 38.724 38.487 -0.037 0.000 0.990 195 N HN 0.181 nan 8.380 nan 0.000 0.497 196 I N 1.079 121.659 120.570 0.017 0.000 2.404 196 I HA 0.300 4.500 4.170 0.050 0.000 0.293 196 I C -0.112 175.971 176.117 -0.057 0.000 0.992 196 I CA -0.401 60.913 61.300 0.024 0.000 1.149 196 I CB 1.391 39.428 38.000 0.061 0.000 1.315 196 I HN -0.211 nan 8.210 nan 0.000 0.446 197 M N 6.527 126.025 119.600 -0.170 0.000 2.472 197 M HA 0.689 5.199 4.480 0.050 0.000 0.331 197 M C -0.566 175.590 176.300 -0.239 0.000 1.170 197 M CA -0.862 54.317 55.300 -0.202 0.000 1.009 197 M CB 1.751 34.202 32.600 -0.249 0.000 1.672 197 M HN 0.352 nan 8.290 nan 0.000 0.453 198 V N -0.270 119.552 119.914 -0.153 0.000 2.925 198 V HA 0.764 4.914 4.120 0.050 0.000 0.311 198 V C -1.097 174.934 176.094 -0.105 0.000 1.104 198 V CA -0.743 61.485 62.300 -0.120 0.000 0.954 198 V CB 2.266 34.059 31.823 -0.049 0.000 1.022 198 V HN 0.968 nan 8.190 nan 0.000 0.427 199 E N 2.942 123.084 120.200 -0.097 0.000 2.260 199 E HA 0.429 4.809 4.350 0.050 0.000 0.266 199 E C -0.589 175.980 176.600 -0.053 0.000 0.887 199 E CA -0.638 55.716 56.400 -0.076 0.000 0.777 199 E CB 1.114 30.761 29.700 -0.087 0.000 1.205 199 E HN 0.858 nan 8.360 nan 0.000 0.414 200 N N 3.469 122.143 118.700 -0.043 0.000 2.725 200 N HA -0.228 4.542 4.740 0.050 0.000 0.251 200 N C 0.567 176.064 175.510 -0.022 0.000 1.031 200 N CA 1.458 54.489 53.050 -0.031 0.000 0.720 200 N CB -1.286 37.184 38.487 -0.028 0.000 0.930 200 N HN 1.021 nan 8.380 nan 0.000 0.543 201 G N -1.427 107.361 108.800 -0.020 0.000 2.184 201 G HA2 -0.378 3.612 3.960 0.050 0.000 0.264 201 G HA3 -0.378 3.612 3.960 0.050 0.000 0.264 201 G C 0.157 175.057 174.900 -0.001 0.000 0.975 201 G CA 0.985 46.078 45.100 -0.010 0.000 0.642 201 G HN 0.617 nan 8.290 nan 0.000 0.536 202 R N -1.139 119.359 120.500 -0.004 0.000 2.807 202 R HA 0.648 5.018 4.340 0.050 0.000 0.276 202 R C -0.093 176.223 176.300 0.027 0.000 0.979 202 R CA -1.052 55.062 56.100 0.023 0.000 0.928 202 R CB 0.848 31.159 30.300 0.020 0.000 1.191 202 R HN 0.233 nan 8.270 nan 0.000 0.471 203 F N 1.610 121.505 119.950 -0.091 0.000 2.623 203 F HA -0.028 4.531 4.527 0.055 0.000 0.383 203 F C 0.801 176.520 175.800 -0.135 0.000 1.077 203 F CA 1.018 58.935 58.000 -0.138 0.000 1.268 203 F CB 0.670 39.572 39.000 -0.163 0.000 1.053 203 F HN 0.662 nan 8.300 nan 0.000 0.571 204 S N 2.872 118.022 115.700 -0.918 0.000 2.687 204 S HA 0.636 5.136 4.470 0.050 0.000 0.247 204 S C 0.389 174.417 174.600 -0.954 0.000 1.050 204 S CA 0.048 57.820 58.200 -0.714 0.000 1.063 204 S CB 0.010 62.989 63.200 -0.369 0.000 1.039 204 S HN 1.503 nan 8.310 nan 0.000 0.580 205 G N 0.506 108.267 108.800 -1.732 0.000 2.347 205 G HA2 0.344 4.334 3.960 0.050 0.000 0.321 205 G HA3 0.344 4.334 3.960 0.050 0.000 0.321 205 G C -1.554 172.968 174.900 -0.630 0.000 1.412 205 G CA -1.115 43.355 45.100 -1.050 0.000 0.990 205 G HN 0.127 nan 8.290 nan 0.000 0.637 206 F N 0.187 120.144 119.950 0.012 0.000 2.432 206 F HA 0.841 5.397 4.527 0.048 0.000 0.329 206 F C 1.133 176.964 175.800 0.051 0.000 1.076 206 F CA -0.522 57.555 58.000 0.128 0.000 1.018 206 F CB 1.794 40.966 39.000 0.287 0.000 1.201 206 F HN 0.632 nan 8.300 nan 0.000 0.489 207 I N -2.426 118.321 120.570 0.294 0.000 3.174 207 I HA 0.561 4.761 4.170 0.050 0.000 0.313 207 I C -1.106 175.126 176.117 0.191 0.000 1.155 207 I CA -1.171 60.202 61.300 0.121 0.000 0.977 207 I CB 2.116 40.092 38.000 -0.040 0.000 1.248 207 I HN 0.437 nan 8.210 nan 0.000 0.453 208 D N 1.903 122.342 120.400 0.065 0.000 2.737 208 D HA -0.166 4.504 4.640 0.050 0.000 0.238 208 D C 0.265 176.564 176.300 -0.001 0.000 1.157 208 D CA 0.579 54.610 54.000 0.052 0.000 0.694 208 D CB -1.213 39.636 40.800 0.081 0.000 1.021 208 D HN 0.723 nan 8.370 nan 0.000 0.420 209 C N -0.193 119.045 119.300 -0.103 0.000 2.480 209 C HA 0.271 4.761 4.460 0.050 0.000 0.317 209 C C 2.429 177.255 174.990 -0.274 0.000 1.300 209 C CA -0.022 58.801 59.018 -0.325 0.000 1.706 209 C CB -0.627 26.978 27.740 -0.225 0.000 1.840 209 C HN 0.636 nan 8.230 nan 0.000 0.596 210 G N 0.849 109.552 108.800 -0.161 0.000 2.535 210 G HA2 -0.158 3.832 3.960 0.050 0.000 0.218 210 G HA3 -0.158 3.832 3.960 0.050 0.000 0.218 210 G C 1.518 176.356 174.900 -0.104 0.000 1.122 210 G CA 0.287 45.318 45.100 -0.114 0.000 0.769 210 G HN 0.630 nan 8.290 nan 0.000 0.549 211 R N -0.826 119.585 120.500 -0.148 0.000 2.613 211 R HA 0.352 4.722 4.340 0.050 0.000 0.361 211 R C 0.162 176.343 176.300 -0.197 0.000 1.072 211 R CA -0.475 55.595 56.100 -0.050 0.000 1.089 211 R CB 0.353 30.599 30.300 -0.091 0.000 1.343 211 R HN 0.286 nan 8.270 nan 0.000 0.571 212 L N 0.690 121.670 121.223 -0.405 0.000 2.456 212 L HA 0.386 4.756 4.340 0.050 0.000 0.272 212 L C 0.169 176.543 176.870 -0.827 0.000 1.189 212 L CA 0.633 55.159 54.840 -0.523 0.000 0.846 212 L CB 0.662 42.448 42.059 -0.456 0.000 1.111 212 L HN 0.310 nan 8.230 nan 0.000 0.475 213 G N 2.850 111.224 108.800 -0.710 0.000 2.328 213 G HA2 0.285 4.275 3.960 0.050 0.000 0.295 213 G HA3 0.285 4.275 3.960 0.050 0.000 0.295 213 G C -1.790 172.925 174.900 -0.308 0.000 1.413 213 G CA -0.752 43.902 45.100 -0.743 0.000 0.817 213 G HN 0.469 nan 8.290 nan 0.000 0.546 214 V N 0.747 120.579 119.914 -0.135 0.000 2.508 214 V HA 0.623 4.773 4.120 0.050 0.000 0.281 214 V C 0.841 176.961 176.094 0.043 0.000 1.041 214 V CA 1.154 63.431 62.300 -0.038 0.000 1.016 214 V CB 0.246 32.060 31.823 -0.016 0.000 0.984 214 V HN 1.816 nan 8.190 nan 0.000 0.478 215 A N 4.070 126.899 122.820 0.015 0.000 2.536 215 A HA 0.465 4.815 4.320 0.050 0.000 0.293 215 A C -0.823 176.753 177.584 -0.014 0.000 1.119 215 A CA -0.679 51.391 52.037 0.055 0.000 0.654 215 A CB 0.874 19.930 19.000 0.094 0.000 1.291 215 A HN 0.655 nan 8.150 nan 0.000 0.439 216 D N 0.276 120.683 120.400 0.013 0.000 2.455 216 D HA 0.052 4.722 4.640 0.050 0.000 0.241 216 D C 1.541 177.730 176.300 -0.185 0.000 1.138 216 D CA 0.181 54.166 54.000 -0.025 0.000 0.877 216 D CB 0.756 41.615 40.800 0.098 0.000 1.187 216 D HN 0.622 nan 8.370 nan 0.000 0.451 217 R N 3.078 123.468 120.500 -0.184 0.000 2.170 217 R HA -0.230 4.140 4.340 0.050 0.000 0.242 217 R C 1.446 177.539 176.300 -0.346 0.000 1.145 217 R CA 1.301 57.165 56.100 -0.394 0.000 0.984 217 R CB -0.608 29.502 30.300 -0.317 0.000 0.869 217 R HN 0.524 nan 8.270 nan 0.000 0.455 218 Y N 1.588 121.697 120.300 -0.317 0.000 2.483 218 Y HA -0.173 4.388 4.550 0.018 0.000 0.291 218 Y C 2.647 178.200 175.900 -0.579 0.000 1.143 218 Y CA 1.532 59.434 58.100 -0.330 0.000 1.289 218 Y CB -0.243 38.127 38.460 -0.150 0.000 0.983 218 Y HN 0.245 nan 8.280 nan 0.000 0.556 219 Q N 0.745 120.091 119.800 -0.756 0.000 2.181 219 Q HA -0.186 4.184 4.340 0.050 0.000 0.205 219 Q C 1.118 177.008 176.000 -0.183 0.000 0.980 219 Q CA 2.294 57.752 55.803 -0.575 0.000 0.862 219 Q CB -0.204 28.328 28.738 -0.343 0.000 0.905 219 Q HN 0.339 nan 8.270 nan 0.000 0.429 220 D N -0.754 119.561 120.400 -0.142 0.000 2.259 220 D HA 0.001 4.671 4.640 0.050 0.000 0.216 220 D C 1.759 178.012 176.300 -0.078 0.000 0.961 220 D CA 0.522 54.500 54.000 -0.037 0.000 0.878 220 D CB 0.012 40.885 40.800 0.121 0.000 1.009 220 D HN 0.232 nan 8.370 nan 0.000 0.490 221 I N 1.734 122.210 120.570 -0.157 0.000 2.208 221 I HA -0.202 3.998 4.170 0.050 0.000 0.245 221 I C 2.424 178.508 176.117 -0.055 0.000 1.097 221 I CA 0.740 61.930 61.300 -0.183 0.000 1.363 221 I CB -1.325 36.343 38.000 -0.554 0.000 1.051 221 I HN -0.125 nan 8.210 nan 0.000 0.413 222 A N 0.937 123.772 122.820 0.024 0.000 1.902 222 A HA -0.134 4.216 4.320 0.050 0.000 0.217 222 A C 2.365 179.979 177.584 0.051 0.000 1.181 222 A CA 1.304 53.418 52.037 0.127 0.000 0.623 222 A CB -0.701 18.451 19.000 0.255 0.000 0.818 222 A HN 0.421 nan 8.150 nan 0.000 0.443 223 L N -1.256 119.972 121.223 0.007 0.000 2.179 223 L HA -0.040 4.330 4.340 0.050 0.000 0.208 223 L C 3.009 179.819 176.870 -0.100 0.000 1.096 223 L CA 0.889 55.716 54.840 -0.021 0.000 0.779 223 L CB -0.755 41.297 42.059 -0.011 0.000 0.922 223 L HN 0.420 nan 8.230 nan 0.000 0.443 224 A N 0.979 123.690 122.820 -0.182 0.000 1.898 224 A HA -0.186 4.164 4.320 0.050 0.000 0.216 224 A C 2.461 179.785 177.584 -0.433 0.000 1.181 224 A CA 2.232 54.044 52.037 -0.375 0.000 0.620 224 A CB -0.918 17.728 19.000 -0.590 0.000 0.819 224 A HN 0.502 nan 8.150 nan 0.000 0.442 225 T N -2.041 112.329 114.554 -0.306 0.000 2.867 225 T HA -0.143 4.237 4.350 0.050 0.000 0.268 225 T C 1.967 176.623 174.700 -0.073 0.000 1.057 225 T CA 1.240 63.244 62.100 -0.160 0.000 1.136 225 T CB -0.326 68.556 68.868 0.023 0.000 0.874 225 T HN 0.512 nan 8.240 nan 0.000 0.466 226 R N 1.228 121.697 120.500 -0.052 0.000 2.066 226 R HA -0.127 4.243 4.340 0.050 0.000 0.232 226 R C 2.183 178.461 176.300 -0.036 0.000 1.131 226 R CA 1.977 58.066 56.100 -0.019 0.000 0.955 226 R CB -0.547 29.754 30.300 0.003 0.000 0.851 226 R HN 0.401 nan 8.270 nan 0.000 0.432 227 D N 0.007 120.364 120.400 -0.071 0.000 2.149 227 D HA -0.062 4.608 4.640 0.050 0.000 0.201 227 D C 1.936 178.191 176.300 -0.074 0.000 0.972 227 D CA 0.973 54.931 54.000 -0.070 0.000 0.835 227 D CB 0.082 40.828 40.800 -0.090 0.000 0.966 227 D HN 0.285 nan 8.370 nan 0.000 0.476 228 I N 0.215 120.719 120.570 -0.111 0.000 2.252 228 I HA -0.185 4.015 4.170 0.050 0.000 0.245 228 I C 2.391 178.518 176.117 0.016 0.000 1.102 228 I CA 0.877 62.133 61.300 -0.072 0.000 1.385 228 I CB -0.222 37.705 38.000 -0.123 0.000 1.064 228 I HN 0.022 nan 8.210 nan 0.000 0.414 229 A N 0.546 123.378 122.820 0.020 0.000 1.858 229 A HA -0.278 4.072 4.320 0.050 0.000 0.216 229 A C 2.207 179.817 177.584 0.043 0.000 1.190 229 A CA 2.127 54.196 52.037 0.055 0.000 0.617 229 A CB -0.622 18.402 19.000 0.040 0.000 0.827 229 A HN 0.396 nan 8.150 nan 0.000 0.443 230 E N -0.025 120.184 120.200 0.016 0.000 2.058 230 E HA -0.188 4.192 4.350 0.050 0.000 0.194 230 E C 1.906 178.512 176.600 0.010 0.000 0.997 230 E CA 1.815 58.221 56.400 0.010 0.000 0.801 230 E CB -0.122 29.576 29.700 -0.003 0.000 0.746 230 E HN 0.567 nan 8.360 nan 0.000 0.450 231 E N -0.576 119.624 120.200 -0.001 0.000 2.122 231 E HA 0.021 4.401 4.350 0.050 0.000 0.190 231 E C 2.125 178.724 176.600 -0.002 0.000 0.977 231 E CA 0.700 57.093 56.400 -0.011 0.000 0.820 231 E CB 0.145 29.823 29.700 -0.035 0.000 0.770 231 E HN 0.367 nan 8.360 nan 0.000 0.462 232 L N -1.170 120.069 121.223 0.028 0.000 2.500 232 L HA 0.333 4.703 4.340 0.050 0.000 0.219 232 L C 0.875 177.909 176.870 0.273 0.000 1.057 232 L CA 0.348 55.227 54.840 0.066 0.000 0.854 232 L CB 0.599 42.621 42.059 -0.062 0.000 1.078 232 L HN 0.064 nan 8.230 nan 0.000 0.480 233 G N -1.165 107.776 108.800 0.234 0.000 2.379 233 G HA2 0.086 4.076 3.960 0.050 0.000 0.609 233 G HA3 0.086 4.076 3.960 0.050 0.000 0.609 233 G C 0.361 175.354 174.900 0.156 0.000 1.484 233 G CA -0.526 44.697 45.100 0.205 0.000 0.921 233 G HN 0.046 nan 8.290 nan 0.000 0.658 234 G N 0.521 109.366 108.800 0.075 0.000 2.469 234 G HA2 -0.132 3.858 3.960 0.050 0.000 0.220 234 G HA3 -0.132 3.858 3.960 0.050 0.000 0.220 234 G C 1.539 176.451 174.900 0.022 0.000 1.136 234 G CA 1.917 47.045 45.100 0.048 0.000 0.759 234 G HN 1.176 nan 8.290 nan 0.000 0.562 235 E N 0.030 120.195 120.200 -0.057 0.000 2.153 235 E HA -0.187 4.193 4.350 0.050 0.000 0.194 235 E C 2.087 178.543 176.600 -0.240 0.000 0.988 235 E CA 0.893 57.174 56.400 -0.199 0.000 0.811 235 E CB -0.712 28.773 29.700 -0.359 0.000 0.746 235 E HN 0.728 nan 8.360 nan 0.000 0.466 236 W N 1.282 122.607 121.300 0.042 0.000 2.518 236 W HA 0.247 4.937 4.660 0.049 0.000 0.273 236 W C 2.692 179.269 176.519 0.096 0.000 1.247 236 W CA 0.728 58.108 57.345 0.059 0.000 1.288 236 W CB 0.028 29.511 29.460 0.038 0.000 1.107 236 W HN 0.185 nan 8.180 nan 0.000 0.586 237 A N 0.193 123.168 122.820 0.258 0.000 1.968 237 A HA -0.168 4.182 4.320 0.050 0.000 0.217 237 A C 1.640 179.370 177.584 0.244 0.000 1.169 237 A CA 1.820 53.987 52.037 0.218 0.000 0.638 237 A CB -0.581 18.493 19.000 0.122 0.000 0.812 237 A HN 0.115 nan 8.150 nan 0.000 0.446 238 D N -0.674 119.814 120.400 0.146 0.000 2.149 238 D HA -0.104 4.566 4.640 0.050 0.000 0.201 238 D C 2.090 178.455 176.300 0.109 0.000 0.972 238 D CA 1.162 55.224 54.000 0.103 0.000 0.835 238 D CB -0.192 40.626 40.800 0.030 0.000 0.966 238 D HN 0.319 nan 8.370 nan 0.000 0.476 239 R N 0.432 121.006 120.500 0.123 0.000 2.092 239 R HA -0.081 4.289 4.340 0.050 0.000 0.231 239 R C 2.029 178.445 176.300 0.193 0.000 1.119 239 R CA 0.677 56.858 56.100 0.135 0.000 0.970 239 R CB -1.043 29.359 30.300 0.171 0.000 0.864 239 R HN 0.165 nan 8.270 nan 0.000 0.440 240 F N 0.437 120.471 119.950 0.140 0.000 2.126 240 F HA -0.146 4.416 4.527 0.059 0.000 0.299 240 F C 1.549 177.417 175.800 0.112 0.000 1.096 240 F CA 1.604 59.675 58.000 0.118 0.000 1.255 240 F CB -0.323 38.731 39.000 0.089 0.000 0.997 240 F HN 0.030 nan 8.300 nan 0.000 0.479 241 L N -0.433 120.796 121.223 0.011 0.000 2.017 241 L HA -0.237 4.133 4.340 0.050 0.000 0.208 241 L C 2.437 179.275 176.870 -0.053 0.000 1.073 241 L CA 1.293 56.099 54.840 -0.057 0.000 0.745 241 L CB -0.938 41.179 42.059 0.097 0.000 0.894 241 L HN 0.050 nan 8.230 nan 0.000 0.432 242 V N 0.111 120.019 119.914 -0.010 0.000 2.287 242 V HA -0.309 3.841 4.120 0.050 0.000 0.248 242 V C 2.386 178.450 176.094 -0.049 0.000 1.053 242 V CA 1.784 64.076 62.300 -0.013 0.000 1.027 242 V CB -0.451 31.375 31.823 0.005 0.000 0.646 242 V HN 0.352 nan 8.190 nan 0.000 0.447 243 L N -1.431 119.753 121.223 -0.064 0.000 2.093 243 L HA -0.194 4.176 4.340 0.050 0.000 0.208 243 L C 2.489 179.268 176.870 -0.151 0.000 1.085 243 L CA 1.848 56.638 54.840 -0.083 0.000 0.755 243 L CB -0.633 41.404 42.059 -0.038 0.000 0.904 243 L HN 0.424 nan 8.230 nan 0.000 0.435 244 Y N 0.613 120.674 120.300 -0.398 0.000 2.242 244 Y HA -0.071 4.498 4.550 0.032 0.000 0.291 244 Y C 1.648 177.415 175.900 -0.220 0.000 1.137 244 Y CA 1.328 59.182 58.100 -0.410 0.000 1.181 244 Y CB 0.088 38.137 38.460 -0.685 0.000 0.989 244 Y HN 0.184 nan 8.280 nan 0.000 0.527 245 G N -0.284 108.407 108.800 -0.182 0.000 2.200 245 G HA2 -0.133 3.857 3.960 0.050 0.000 0.145 245 G HA3 -0.133 3.857 3.960 0.050 0.000 0.145 245 G C -0.234 174.642 174.900 -0.039 0.000 1.021 245 G CA -0.081 44.912 45.100 -0.179 0.000 0.720 245 G HN 0.226 nan 8.290 nan 0.000 0.494 246 I N 1.735 122.346 120.570 0.068 0.000 2.304 246 I HA 0.515 4.715 4.170 0.050 0.000 0.291 246 I C 1.418 177.579 176.117 0.073 0.000 1.018 246 I CA 0.023 61.387 61.300 0.107 0.000 1.260 246 I CB 1.674 39.769 38.000 0.158 0.000 1.390 246 I HN 0.129 nan 8.210 nan 0.000 0.475 247 A N 5.397 128.255 122.820 0.063 0.000 1.997 247 A HA 0.452 4.802 4.320 0.050 0.000 0.212 247 A C 1.207 178.828 177.584 0.063 0.000 1.178 247 A CA 0.619 52.685 52.037 0.049 0.000 0.698 247 A CB 0.220 19.239 19.000 0.031 0.000 0.842 247 A HN 0.679 nan 8.150 nan 0.000 0.458 248 A N 1.694 124.565 122.820 0.085 0.000 2.709 248 A HA 0.582 4.932 4.320 0.050 0.000 0.332 248 A C -2.629 175.035 177.584 0.134 0.000 1.241 248 A CA -1.412 50.677 52.037 0.087 0.000 0.782 248 A CB -0.071 18.968 19.000 0.065 0.000 1.109 248 A HN 0.240 nan 8.150 nan 0.000 0.472 249 P HA 0.001 nan 4.420 nan 0.000 0.263 249 P C -0.761 176.646 177.300 0.177 0.000 1.195 249 P CA 0.218 63.461 63.100 0.237 0.000 0.762 249 P CB 0.799 32.620 31.700 0.200 0.000 0.799 250 D N 2.768 123.264 120.400 0.159 0.000 2.498 250 D HA 0.026 4.696 4.640 0.050 0.000 0.229 250 D C 0.879 177.145 176.300 -0.055 0.000 1.188 250 D CA 0.114 54.049 54.000 -0.108 0.000 1.028 250 D CB 0.035 40.517 40.800 -0.529 0.000 1.087 250 D HN 0.144 nan 8.370 nan 0.000 0.510 251 S N 2.462 118.181 115.700 0.032 0.000 2.402 251 S HA -0.228 4.272 4.470 0.050 0.000 0.233 251 S C 1.764 176.390 174.600 0.044 0.000 1.030 251 S CA 1.077 59.314 58.200 0.061 0.000 1.003 251 S CB 0.086 63.319 63.200 0.054 0.000 0.813 251 S HN 0.608 nan 8.310 nan 0.000 0.477 252 Q N 0.227 120.025 119.800 -0.002 0.000 2.083 252 Q HA 0.028 4.398 4.340 0.050 0.000 0.198 252 Q C 2.457 178.468 176.000 0.019 0.000 0.969 252 Q CA 0.868 56.672 55.803 0.002 0.000 0.838 252 Q CB -0.059 28.658 28.738 -0.034 0.000 0.900 252 Q HN 0.449 nan 8.270 nan 0.000 0.436 253 R N 0.120 120.587 120.500 -0.054 0.000 2.090 253 R HA -0.041 4.329 4.340 0.050 0.000 0.228 253 R C 2.227 178.719 176.300 0.319 0.000 1.110 253 R CA 0.859 56.983 56.100 0.041 0.000 0.973 253 R CB -0.153 30.005 30.300 -0.235 0.000 0.869 253 R HN 0.281 nan 8.270 nan 0.000 0.440 254 I N 0.605 121.319 120.570 0.239 0.000 2.226 254 I HA -0.274 3.926 4.170 0.050 0.000 0.245 254 I C 2.582 178.860 176.117 0.268 0.000 1.100 254 I CA 1.287 62.794 61.300 0.345 0.000 1.374 254 I CB -0.410 37.760 38.000 0.283 0.000 1.057 254 I HN 0.184 nan 8.210 nan 0.000 0.413 255 A N 0.715 123.651 122.820 0.193 0.000 1.902 255 A HA -0.256 4.094 4.320 0.050 0.000 0.217 255 A C 2.224 179.901 177.584 0.155 0.000 1.181 255 A CA 1.442 53.574 52.037 0.158 0.000 0.623 255 A CB -0.940 18.134 19.000 0.124 0.000 0.818 255 A HN 0.454 nan 8.150 nan 0.000 0.443 256 F N -0.387 119.559 119.950 -0.008 0.000 2.051 256 F HA -0.208 4.348 4.527 0.048 0.000 0.296 256 F C 2.114 177.833 175.800 -0.135 0.000 1.122 256 F CA 1.868 59.785 58.000 -0.138 0.000 1.201 256 F CB -0.628 38.175 39.000 -0.329 0.000 0.978 256 F HN 0.286 nan 8.300 nan 0.000 0.472 257 Y N 0.451 120.768 120.300 0.029 0.000 2.274 257 Y HA -0.115 4.464 4.550 0.047 0.000 0.290 257 Y C 2.625 178.496 175.900 -0.048 0.000 1.145 257 Y CA 1.606 59.666 58.100 -0.067 0.000 1.203 257 Y CB -0.680 37.864 38.460 0.140 0.000 0.984 257 Y HN 0.017 nan 8.280 nan 0.000 0.533 258 R N -0.382 120.208 120.500 0.150 0.000 2.092 258 R HA -0.121 4.249 4.340 0.050 0.000 0.231 258 R C 2.232 178.596 176.300 0.107 0.000 1.119 258 R CA 1.067 57.245 56.100 0.130 0.000 0.970 258 R CB -0.485 29.898 30.300 0.137 0.000 0.864 258 R HN 0.362 nan 8.270 nan 0.000 0.440 259 L N 0.674 121.925 121.223 0.046 0.000 2.056 259 L HA -0.169 4.201 4.340 0.050 0.000 0.207 259 L C 2.230 179.134 176.870 0.055 0.000 1.078 259 L CA 0.847 55.701 54.840 0.023 0.000 0.749 259 L CB -0.184 41.844 42.059 -0.052 0.000 0.901 259 L HN 0.201 nan 8.230 nan 0.000 0.433 260 L N 0.220 121.368 121.223 -0.126 0.000 2.042 260 L HA -0.288 4.082 4.340 0.050 0.000 0.210 260 L C 1.909 179.000 176.870 0.367 0.000 1.076 260 L CA 2.175 57.018 54.840 0.005 0.000 0.749 260 L CB -0.698 41.187 42.059 -0.289 0.000 0.893 260 L HN 0.267 nan 8.230 nan 0.000 0.432 261 D N -0.959 119.584 120.400 0.238 0.000 2.309 261 D HA -0.167 4.503 4.640 0.050 0.000 0.212 261 D C 1.865 178.336 176.300 0.285 0.000 0.968 261 D CA 0.526 54.698 54.000 0.287 0.000 0.882 261 D CB 0.069 40.958 40.800 0.148 0.000 0.918 261 D HN 0.405 nan 8.370 nan 0.000 0.503 262 E N -0.673 119.640 120.200 0.189 0.000 2.265 262 E HA -0.147 4.233 4.350 0.050 0.000 0.196 262 E C 1.276 177.780 176.600 -0.161 0.000 0.996 262 E CA 0.565 56.946 56.400 -0.031 0.000 0.832 262 E CB -0.216 29.353 29.700 -0.217 0.000 0.756 262 E HN 0.505 nan 8.360 nan 0.000 0.491 263 F N -0.858 119.129 119.950 0.061 0.000 2.797 263 F HA 0.139 4.695 4.527 0.049 0.000 0.302 263 F C 0.761 176.382 175.800 -0.298 0.000 1.130 263 F CA 0.108 58.038 58.000 -0.116 0.000 1.387 263 F CB 0.098 38.982 39.000 -0.194 0.000 1.107 263 F HN -0.167 nan 8.300 nan 0.000 0.577 264 F N 0.000 120.033 119.950 0.138 0.000 2.286 264 F HA 0.000 4.558 4.527 0.052 0.000 0.279 264 F CA 0.000 58.052 58.000 0.087 0.000 1.383 264 F CB 0.000 39.051 39.000 0.086 0.000 1.145 264 F HN 0.000 nan 8.300 nan 0.000 0.574