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 2wnr_1_F DATA FIRST_RESID 14 DATA SEQUENCE PSVREDGRAF DELRPLKIEA GILERADGSS YLEFGGNKIL VAVYGPREAX DATA SEQUENCE XXXXXXPDRA VIRCRYNMAP FSVEERKRPG PDRRSVEISK ITAEALRPAL DATA SEQUENCE ILEKFPRSVI DVFIEVLEAE GGTRCAGITA ASVALADAGI PMRDMVVACA DATA SEQUENCE AGKVGDQVVL DLSEEEDKEG QADVPVAILP RTREITLLQS DGNLTPEEFE DATA SEQUENCE RALDLAVEGC LRIHEVQKEA LRKR 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.284 177.300 -0.026 0.000 1.155 14 P CA 0.000 63.056 63.100 -0.074 0.000 0.800 14 P CB 0.000 31.667 31.700 -0.055 0.000 0.726 15 S N -0.086 115.612 115.700 -0.004 0.000 2.566 15 S HA 0.542 4.980 4.470 -0.052 0.000 0.273 15 S C -0.949 173.683 174.600 0.055 0.000 1.157 15 S CA -0.540 57.671 58.200 0.018 0.000 0.938 15 S CB 2.192 65.392 63.200 -0.000 0.000 1.087 15 S HN 0.222 nan 8.310 nan 0.000 0.474 16 V N 5.421 125.362 119.914 0.046 0.000 2.607 16 V HA 0.591 4.680 4.120 -0.052 0.000 0.289 16 V C -0.069 176.047 176.094 0.038 0.000 1.053 16 V CA -0.240 62.090 62.300 0.049 0.000 0.996 16 V CB 1.036 32.880 31.823 0.036 0.000 0.995 16 V HN 0.950 nan 8.190 nan 0.000 0.476 17 R N 3.344 123.866 120.500 0.038 0.000 2.500 17 R HA 0.308 4.617 4.340 -0.052 0.000 0.277 17 R C 1.320 177.628 176.300 0.013 0.000 1.026 17 R CA 0.065 56.179 56.100 0.025 0.000 1.058 17 R CB 0.764 31.079 30.300 0.024 0.000 1.078 17 R HN 0.908 nan 8.270 nan 0.000 0.509 18 E N 0.901 121.106 120.200 0.008 0.000 2.147 18 E HA -0.305 4.013 4.350 -0.052 0.000 0.199 18 E C 0.413 177.014 176.600 0.001 0.000 1.005 18 E CA 2.182 58.584 56.400 0.004 0.000 0.810 18 E CB -0.232 29.469 29.700 0.001 0.000 0.736 18 E HN 0.745 nan 8.360 nan 0.000 0.460 19 D N -0.949 119.450 120.400 -0.003 0.000 2.349 19 D HA 0.109 4.718 4.640 -0.052 0.000 0.224 19 D C 1.444 177.742 176.300 -0.004 0.000 1.029 19 D CA 0.660 54.656 54.000 -0.007 0.000 0.879 19 D CB 0.404 41.195 40.800 -0.016 0.000 0.906 19 D HN 0.429 nan 8.370 nan 0.000 0.528 20 G N -0.147 108.654 108.800 0.001 0.000 2.213 20 G HA2 -0.306 3.623 3.960 -0.052 0.000 0.236 20 G HA3 -0.306 3.623 3.960 -0.052 0.000 0.236 20 G C 0.353 175.255 174.900 0.003 0.000 0.991 20 G CA -0.203 44.899 45.100 0.003 0.000 0.629 20 G HN 0.404 nan 8.290 nan 0.000 0.517 21 R N 0.958 121.456 120.500 -0.003 0.000 2.594 21 R HA 0.593 4.901 4.340 -0.052 0.000 0.272 21 R C 1.002 177.304 176.300 0.004 0.000 1.074 21 R CA 0.259 56.352 56.100 -0.010 0.000 1.105 21 R CB 0.668 30.954 30.300 -0.024 0.000 1.008 21 R HN 0.515 nan 8.270 nan 0.000 0.472 22 A N 2.147 124.959 122.820 -0.014 0.000 2.327 22 A HA 0.106 4.395 4.320 -0.052 0.000 0.255 22 A C 0.953 178.528 177.584 -0.015 0.000 1.099 22 A CA -0.321 51.718 52.037 0.003 0.000 0.801 22 A CB -0.050 18.914 19.000 -0.060 0.000 1.062 22 A HN 0.861 nan 8.150 nan 0.000 0.496 23 F N 0.113 120.061 119.950 -0.005 0.000 2.250 23 F HA -0.083 4.412 4.527 -0.055 0.000 0.301 23 F C 0.902 176.699 175.800 -0.005 0.000 1.077 23 F CA 1.309 59.306 58.000 -0.006 0.000 1.348 23 F CB -0.210 38.786 39.000 -0.006 0.000 1.040 23 F HN 0.427 nan 8.300 nan 0.000 0.509 24 D N 0.282 120.096 120.400 -0.975 0.000 2.755 24 D HA 0.119 4.728 4.640 -0.052 0.000 0.257 24 D C -0.462 175.629 176.300 -0.349 0.000 1.291 24 D CA -0.239 53.323 54.000 -0.729 0.000 0.836 24 D CB -0.463 39.695 40.800 -1.071 0.000 1.059 24 D HN 0.631 nan 8.370 nan 0.000 0.486 25 E N 0.775 120.846 120.200 -0.215 0.000 2.176 25 E HA 0.414 4.733 4.350 -0.052 0.000 0.267 25 E C -0.776 175.791 176.600 -0.055 0.000 0.893 25 E CA -0.763 55.567 56.400 -0.117 0.000 0.761 25 E CB 1.505 31.148 29.700 -0.095 0.000 1.133 25 E HN 0.102 nan 8.360 nan 0.000 0.409 26 L N 3.758 124.976 121.223 -0.009 0.000 2.375 26 L HA 0.455 4.764 4.340 -0.052 0.000 0.271 26 L C 0.763 177.661 176.870 0.047 0.000 1.107 26 L CA -0.689 54.186 54.840 0.058 0.000 0.806 26 L CB 0.887 43.044 42.059 0.165 0.000 1.146 26 L HN 0.524 nan 8.230 nan 0.000 0.447 27 R N 1.875 122.380 120.500 0.009 0.000 2.641 27 R HA 0.202 4.510 4.340 -0.052 0.000 0.269 27 R C -2.200 174.183 176.300 0.139 0.000 1.074 27 R CA -1.544 54.555 56.100 -0.001 0.000 1.133 27 R CB -0.072 30.137 30.300 -0.151 0.000 1.029 27 R HN 0.325 nan 8.270 nan 0.000 0.488 28 P HA -0.122 nan 4.420 nan 0.000 0.261 28 P C -1.045 176.376 177.300 0.202 0.000 1.165 28 P CA 0.624 63.790 63.100 0.110 0.000 0.759 28 P CB 0.381 32.117 31.700 0.060 0.000 0.772 29 L N 3.713 125.025 121.223 0.149 0.000 2.362 29 L HA 0.535 4.843 4.340 -0.052 0.000 0.271 29 L C -0.470 176.390 176.870 -0.017 0.000 1.002 29 L CA -0.567 54.319 54.840 0.077 0.000 0.818 29 L CB 1.678 43.636 42.059 -0.168 0.000 1.298 29 L HN 0.155 nan 8.230 nan 0.000 0.420 30 K N 5.480 125.852 120.400 -0.047 0.000 2.376 30 K HA 0.630 4.919 4.320 -0.052 0.000 0.257 30 K C -1.465 175.075 176.600 -0.100 0.000 0.939 30 K CA -0.395 55.859 56.287 -0.055 0.000 0.809 30 K CB 2.028 34.508 32.500 -0.033 0.000 1.121 30 K HN 0.492 nan 8.250 nan 0.000 0.425 31 I N 1.818 122.343 120.570 -0.074 0.000 2.509 31 I HA 0.319 4.458 4.170 -0.052 0.000 0.293 31 I C -0.652 175.457 176.117 -0.015 0.000 1.020 31 I CA -0.637 60.623 61.300 -0.067 0.000 1.088 31 I CB 2.140 40.094 38.000 -0.076 0.000 1.267 31 I HN 0.562 nan 8.210 nan 0.000 0.430 32 E N 4.524 124.739 120.200 0.026 0.000 2.256 32 E HA 0.725 5.044 4.350 -0.052 0.000 0.268 32 E C -1.430 175.205 176.600 0.058 0.000 0.877 32 E CA -0.727 55.706 56.400 0.055 0.000 0.757 32 E CB 2.134 31.895 29.700 0.102 0.000 1.183 32 E HN 0.715 nan 8.360 nan 0.000 0.418 33 A N 2.098 124.937 122.820 0.031 0.000 2.312 33 A HA 0.680 4.969 4.320 -0.052 0.000 0.328 33 A C 0.804 178.398 177.584 0.017 0.000 1.158 33 A CA 0.207 52.257 52.037 0.021 0.000 0.821 33 A CB 0.863 19.866 19.000 0.005 0.000 1.170 33 A HN 0.987 nan 8.150 nan 0.000 0.490 34 G N 0.523 109.329 108.800 0.009 0.000 2.136 34 G HA2 -0.243 3.685 3.960 -0.052 0.000 0.242 34 G HA3 -0.243 3.685 3.960 -0.052 0.000 0.242 34 G C 0.596 175.495 174.900 -0.002 0.000 0.989 34 G CA 0.805 45.903 45.100 -0.003 0.000 0.682 34 G HN 1.629 nan 8.290 nan 0.000 0.522 35 I N -2.126 118.449 120.570 0.008 0.000 2.546 35 I HA 0.364 4.502 4.170 -0.052 0.000 0.255 35 I C 1.334 177.441 176.117 -0.016 0.000 1.163 35 I CA 0.419 61.718 61.300 -0.001 0.000 1.457 35 I CB -0.134 37.870 38.000 0.006 0.000 1.092 35 I HN 0.167 nan 8.210 nan 0.000 0.434 36 L N 1.276 122.491 121.223 -0.013 0.000 2.357 36 L HA 0.273 4.582 4.340 -0.052 0.000 0.273 36 L C 1.335 178.193 176.870 -0.019 0.000 1.080 36 L CA -0.157 54.674 54.840 -0.015 0.000 0.803 36 L CB 1.438 43.493 42.059 -0.007 0.000 1.174 36 L HN 0.038 nan 8.230 nan 0.000 0.443 37 E N 1.386 121.580 120.200 -0.009 0.000 2.057 37 E HA -0.055 4.264 4.350 -0.052 0.000 0.190 37 E C 1.948 178.547 176.600 -0.002 0.000 0.969 37 E CA 0.994 57.390 56.400 -0.006 0.000 0.812 37 E CB 0.270 29.970 29.700 0.001 0.000 0.777 37 E HN 0.367 nan 8.360 nan 0.000 0.455 38 R N 1.054 121.568 120.500 0.023 0.000 2.073 38 R HA 0.218 4.526 4.340 -0.052 0.000 0.229 38 R C 0.742 177.047 176.300 0.008 0.000 1.120 38 R CA 0.911 57.053 56.100 0.069 0.000 0.967 38 R CB -1.308 29.079 30.300 0.146 0.000 0.862 38 R HN 0.233 nan 8.270 nan 0.000 0.436 39 A N 2.034 124.777 122.820 -0.130 0.000 2.483 39 A HA 0.007 4.295 4.320 -0.052 0.000 0.238 39 A C 0.579 177.925 177.584 -0.397 0.000 1.070 39 A CA -0.102 51.594 52.037 -0.568 0.000 0.770 39 A CB 0.281 19.038 19.000 -0.404 0.000 1.008 39 A HN 0.142 nan 8.150 nan 0.000 0.497 40 D N 0.946 121.041 120.400 -0.509 0.000 2.144 40 D HA 0.093 4.701 4.640 -0.052 0.000 0.200 40 D C 0.958 177.157 176.300 -0.168 0.000 0.978 40 D CA 1.957 55.812 54.000 -0.241 0.000 0.833 40 D CB 0.041 40.728 40.800 -0.189 0.000 0.961 40 D HN 0.709 nan 8.370 nan 0.000 0.470 41 G N -0.944 107.741 108.800 -0.190 0.000 2.659 41 G HA2 0.546 4.475 3.960 -0.052 0.000 0.296 41 G HA3 0.546 4.475 3.960 -0.052 0.000 0.296 41 G C -1.117 173.725 174.900 -0.096 0.000 1.369 41 G CA -0.353 44.683 45.100 -0.107 0.000 0.937 41 G HN 0.118 nan 8.290 nan 0.000 0.485 42 S N -1.076 114.597 115.700 -0.045 0.000 2.615 42 S HA 0.888 5.326 4.470 -0.052 0.000 0.269 42 S C -0.672 173.940 174.600 0.021 0.000 1.161 42 S CA -0.186 58.008 58.200 -0.011 0.000 0.817 42 S CB 1.692 64.883 63.200 -0.014 0.000 1.131 42 S HN 2.139 nan 8.310 nan 0.000 0.467 43 S N 0.337 116.070 115.700 0.055 0.000 2.537 43 S HA 0.661 5.099 4.470 -0.052 0.000 0.271 43 S C -1.931 172.764 174.600 0.159 0.000 1.148 43 S CA -0.766 57.481 58.200 0.078 0.000 0.868 43 S CB 1.250 64.475 63.200 0.041 0.000 1.115 43 S HN 1.291 nan 8.310 nan 0.000 0.461 44 Y N 2.214 122.517 120.300 0.005 0.000 2.364 44 Y HA 0.763 5.282 4.550 -0.052 0.000 0.340 44 Y C -1.321 174.585 175.900 0.010 0.000 0.975 44 Y CA -1.362 56.745 58.100 0.013 0.000 1.089 44 Y CB 1.490 39.959 38.460 0.016 0.000 1.192 44 Y HN 0.970 nan 8.280 nan 0.000 0.454 45 L N 6.118 127.044 121.223 -0.495 0.000 2.356 45 L HA 0.566 4.874 4.340 -0.052 0.000 0.277 45 L C -1.293 175.262 176.870 -0.524 0.000 0.996 45 L CA -0.340 54.260 54.840 -0.399 0.000 0.822 45 L CB 1.413 43.355 42.059 -0.194 0.000 1.256 45 L HN 0.683 nan 8.230 nan 0.000 0.413 46 E N 5.027 125.015 120.200 -0.354 0.000 2.165 46 E HA 0.363 4.682 4.350 -0.052 0.000 0.266 46 E C -1.738 174.898 176.600 0.061 0.000 0.889 46 E CA -0.528 55.769 56.400 -0.171 0.000 0.756 46 E CB 2.331 31.944 29.700 -0.146 0.000 1.131 46 E HN 0.291 nan 8.360 nan 0.000 0.411 47 F N 2.483 122.381 119.950 -0.086 0.000 2.659 47 F HA 0.389 4.884 4.527 -0.054 0.000 0.342 47 F C 0.625 176.409 175.800 -0.026 0.000 1.168 47 F CA -0.267 57.705 58.000 -0.048 0.000 1.003 47 F CB 0.800 39.777 39.000 -0.039 0.000 1.267 47 F HN 0.703 nan 8.300 nan 0.000 0.463 48 G N 3.967 112.763 108.800 -0.007 0.000 2.622 48 G HA2 -0.329 3.600 3.960 -0.052 0.000 0.307 48 G HA3 -0.329 3.600 3.960 -0.052 0.000 0.307 48 G C 1.193 176.087 174.900 -0.010 0.000 1.226 48 G CA 0.334 45.388 45.100 -0.076 0.000 0.997 48 G HN 1.431 nan 8.290 nan 0.000 0.551 49 G N 0.662 109.453 108.800 -0.016 0.000 2.650 49 G HA2 0.103 4.032 3.960 -0.052 0.000 0.214 49 G HA3 0.103 4.032 3.960 -0.052 0.000 0.214 49 G C 0.686 175.612 174.900 0.044 0.000 1.136 49 G CA 0.798 45.909 45.100 0.018 0.000 0.789 49 G HN 0.699 nan 8.290 nan 0.000 0.536 50 N N 1.350 120.080 118.700 0.050 0.000 2.497 50 N HA 0.200 4.908 4.740 -0.052 0.000 0.268 50 N C -0.459 175.084 175.510 0.055 0.000 1.171 50 N CA 0.599 53.694 53.050 0.075 0.000 0.948 50 N CB 1.015 39.574 38.487 0.119 0.000 1.069 50 N HN 0.208 nan 8.380 nan 0.000 0.460 51 K N 2.754 123.195 120.400 0.069 0.000 2.535 51 K HA 0.525 4.814 4.320 -0.052 0.000 0.253 51 K C -0.659 176.005 176.600 0.108 0.000 0.953 51 K CA -0.305 56.025 56.287 0.071 0.000 0.863 51 K CB 1.535 34.169 32.500 0.223 0.000 1.111 51 K HN 0.402 nan 8.250 nan 0.000 0.431 52 I N 3.707 124.288 120.570 0.018 0.000 2.533 52 I HA 0.319 4.458 4.170 -0.052 0.000 0.290 52 I C -1.290 174.931 176.117 0.174 0.000 1.056 52 I CA -1.212 60.134 61.300 0.077 0.000 1.057 52 I CB 1.707 39.727 38.000 0.033 0.000 1.240 52 I HN 0.265 nan 8.210 nan 0.000 0.423 53 L N 7.476 128.822 121.223 0.205 0.000 2.346 53 L HA 0.672 4.981 4.340 -0.052 0.000 0.276 53 L C -0.682 176.270 176.870 0.137 0.000 1.006 53 L CA -0.601 54.376 54.840 0.228 0.000 0.817 53 L CB 1.915 44.086 42.059 0.186 0.000 1.272 53 L HN 0.255 nan 8.230 nan 0.000 0.421 54 V N 3.451 123.441 119.914 0.125 0.000 2.656 54 V HA 0.903 4.991 4.120 -0.052 0.000 0.307 54 V C -0.291 175.864 176.094 0.101 0.000 1.051 54 V CA -0.704 61.661 62.300 0.108 0.000 0.893 54 V CB 1.599 33.469 31.823 0.078 0.000 0.999 54 V HN 0.910 nan 8.190 nan 0.000 0.426 55 A N 3.897 126.806 122.820 0.148 0.000 2.355 55 A HA 0.906 5.195 4.320 -0.052 0.000 0.317 55 A C -1.067 176.576 177.584 0.099 0.000 1.094 55 A CA -0.588 51.523 52.037 0.124 0.000 0.764 55 A CB 1.814 20.970 19.000 0.260 0.000 1.230 55 A HN 0.663 nan 8.150 nan 0.000 0.448 56 V N 2.439 122.310 119.914 -0.072 0.000 2.495 56 V HA 0.488 4.577 4.120 -0.052 0.000 0.298 56 V C -1.321 174.635 176.094 -0.229 0.000 1.031 56 V CA -0.311 61.935 62.300 -0.089 0.000 0.871 56 V CB 1.313 33.089 31.823 -0.078 0.000 0.988 56 V HN 0.811 nan 8.190 nan 0.000 0.432 57 Y N 2.249 122.541 120.300 -0.014 0.000 2.409 57 Y HA 0.822 5.341 4.550 -0.053 0.000 0.343 57 Y C 0.662 176.533 175.900 -0.050 0.000 0.973 57 Y CA 0.462 58.568 58.100 0.010 0.000 1.064 57 Y CB 2.321 40.840 38.460 0.099 0.000 1.207 57 Y HN 0.985 nan 8.280 nan 0.000 0.452 58 G N 2.762 111.610 108.800 0.080 0.000 2.373 58 G HA2 -0.024 3.904 3.960 -0.052 0.000 0.634 58 G HA3 -0.024 3.904 3.960 -0.052 0.000 0.634 58 G C -3.279 171.539 174.900 -0.137 0.000 1.267 58 G CA -1.543 43.540 45.100 -0.028 0.000 1.008 58 G HN 0.395 nan 8.290 nan 0.000 0.497 59 P HA 0.510 nan 4.420 nan 0.000 0.271 59 P C -0.103 177.092 177.300 -0.174 0.000 1.216 59 P CA -0.051 62.865 63.100 -0.308 0.000 0.771 59 P CB 0.605 31.870 31.700 -0.726 0.000 0.864 60 R N 0.222 120.667 120.500 -0.092 0.000 2.799 60 R HA 0.609 4.918 4.340 -0.052 0.000 0.270 60 R C -0.640 175.645 176.300 -0.024 0.000 1.010 60 R CA -1.218 54.857 56.100 -0.042 0.000 0.916 60 R CB 0.780 31.080 30.300 -0.001 0.000 1.228 60 R HN 0.171 nan 8.270 nan 0.000 0.469 61 E N 1.661 121.854 120.200 -0.011 0.000 2.481 61 E HA 0.226 4.545 4.350 -0.052 0.000 0.263 61 E C 0.130 176.732 176.600 0.003 0.000 0.992 61 E CA 0.966 57.365 56.400 -0.001 0.000 0.938 61 E CB 0.533 30.233 29.700 0.001 0.000 0.933 61 E HN 0.833 nan 8.360 nan 0.000 0.453 71 D N 0.067 120.476 120.400 0.014 0.000 2.367 71 D HA 0.162 4.770 4.640 -0.052 0.000 0.207 71 D C 0.740 177.049 176.300 0.015 0.000 1.034 71 D CA 0.232 54.240 54.000 0.013 0.000 0.861 71 D CB 0.873 41.679 40.800 0.010 0.000 0.943 71 D HN 0.322 nan 8.370 nan 0.000 0.515 72 R N -0.805 119.707 120.500 0.020 0.000 2.712 72 R HA 0.628 4.937 4.340 -0.052 0.000 0.272 72 R C -1.670 174.652 176.300 0.037 0.000 1.032 72 R CA -0.813 55.301 56.100 0.024 0.000 0.874 72 R CB 1.359 31.669 30.300 0.018 0.000 1.256 72 R HN -0.031 nan 8.270 nan 0.000 0.468 73 A N 2.468 125.317 122.820 0.049 0.000 2.805 73 A HA 0.374 4.662 4.320 -0.052 0.000 0.301 73 A C -0.291 177.330 177.584 0.062 0.000 1.557 73 A CA -0.370 51.715 52.037 0.079 0.000 1.254 73 A CB -0.445 18.631 19.000 0.127 0.000 1.114 73 A HN 0.313 nan 8.150 nan 0.000 0.553 74 V N 2.999 122.939 119.914 0.045 0.000 2.686 74 V HA 0.411 4.500 4.120 -0.052 0.000 0.295 74 V C 0.378 176.487 176.094 0.025 0.000 1.057 74 V CA -0.458 61.859 62.300 0.029 0.000 1.012 74 V CB 1.117 32.951 31.823 0.019 0.000 1.006 74 V HN 0.739 nan 8.190 nan 0.000 0.477 75 I N 0.988 121.566 120.570 0.014 0.000 2.355 75 I HA 0.672 4.811 4.170 -0.052 0.000 0.288 75 I C -0.172 175.931 176.117 -0.025 0.000 0.999 75 I CA -0.678 60.619 61.300 -0.006 0.000 1.163 75 I CB 1.037 39.038 38.000 0.001 0.000 1.316 75 I HN 0.596 nan 8.210 nan 0.000 0.454 76 R N 6.202 126.671 120.500 -0.051 0.000 2.221 76 R HA 0.563 4.871 4.340 -0.052 0.000 0.327 76 R C -1.183 175.046 176.300 -0.119 0.000 1.033 76 R CA -0.329 55.735 56.100 -0.060 0.000 0.887 76 R CB 1.146 31.417 30.300 -0.049 0.000 1.057 76 R HN 0.938 nan 8.270 nan 0.000 0.455 77 C N 5.144 124.406 119.300 -0.064 0.000 2.441 77 C HA 0.594 5.023 4.460 -0.052 0.000 0.318 77 C C -0.718 174.290 174.990 0.030 0.000 1.222 77 C CA -0.806 58.176 59.018 -0.060 0.000 1.474 77 C CB 1.035 28.765 27.740 -0.016 0.000 2.125 77 C HN 0.992 nan 8.230 nan 0.000 0.479 78 R N 4.248 124.800 120.500 0.086 0.000 2.360 78 R HA 0.373 4.682 4.340 -0.052 0.000 0.318 78 R C -1.703 174.732 176.300 0.225 0.000 0.950 78 R CA -0.449 55.769 56.100 0.196 0.000 0.837 78 R CB 1.052 31.534 30.300 0.303 0.000 1.165 78 R HN 0.886 nan 8.270 nan 0.000 0.458 79 Y N 5.280 125.627 120.300 0.078 0.000 2.350 79 Y HA 0.302 4.823 4.550 -0.048 0.000 0.340 79 Y C -0.951 174.983 175.900 0.057 0.000 1.006 79 Y CA -0.221 57.919 58.100 0.066 0.000 1.166 79 Y CB 0.691 39.177 38.460 0.044 0.000 1.168 79 Y HN 0.545 nan 8.280 nan 0.000 0.502 80 N N 6.664 125.182 118.700 -0.303 0.000 2.229 80 N HA 0.423 5.132 4.740 -0.052 0.000 0.298 80 N C -1.666 173.603 175.510 -0.402 0.000 1.114 80 N CA -0.659 52.252 53.050 -0.233 0.000 0.776 80 N CB 1.653 40.084 38.487 -0.093 0.000 1.501 80 N HN 0.763 nan 8.380 nan 0.000 0.474 81 M N 2.032 121.478 119.600 -0.256 0.000 2.364 81 M HA 0.434 4.883 4.480 -0.052 0.000 0.334 81 M C 0.117 176.270 176.300 -0.245 0.000 1.107 81 M CA -0.728 54.429 55.300 -0.238 0.000 0.988 81 M CB 1.947 34.468 32.600 -0.131 0.000 1.673 81 M HN 0.562 nan 8.290 nan 0.000 0.441 82 A N 3.570 126.181 122.820 -0.349 0.000 2.407 82 A HA 0.388 4.677 4.320 -0.052 0.000 0.248 82 A C -1.924 175.310 177.584 -0.583 0.000 1.082 82 A CA -1.249 50.418 52.037 -0.616 0.000 0.785 82 A CB -0.316 18.009 19.000 -1.124 0.000 1.020 82 A HN 0.630 nan 8.150 nan 0.000 0.489 83 P HA -0.168 nan 4.420 nan 0.000 0.217 83 P C 0.676 177.882 177.300 -0.156 0.000 1.148 83 P CA 1.615 64.571 63.100 -0.239 0.000 0.828 83 P CB -0.090 31.544 31.700 -0.109 0.000 0.783 84 F N -2.172 117.781 119.950 0.005 0.000 2.693 84 F HA 0.293 4.789 4.527 -0.052 0.000 0.303 84 F C 1.696 177.504 175.800 0.013 0.000 1.097 84 F CA 0.085 58.090 58.000 0.009 0.000 1.330 84 F CB -1.285 37.719 39.000 0.007 0.000 1.067 84 F HN -0.154 nan 8.300 nan 0.000 0.565 85 S N 0.244 115.912 115.700 -0.053 0.000 2.481 85 S HA 0.092 4.531 4.470 -0.052 0.000 0.231 85 S C 0.611 175.247 174.600 0.059 0.000 0.996 85 S CA 0.482 58.695 58.200 0.022 0.000 0.942 85 S CB -1.038 62.105 63.200 -0.095 0.000 0.768 85 S HN 0.324 nan 8.310 nan 0.000 0.520 86 V N -2.381 117.564 119.914 0.052 0.000 3.160 86 V HA 0.649 4.738 4.120 -0.052 0.000 0.310 86 V C 1.076 177.204 176.094 0.057 0.000 1.181 86 V CA -0.603 61.727 62.300 0.050 0.000 1.047 86 V CB 1.340 33.183 31.823 0.034 0.000 1.068 86 V HN 0.096 nan 8.190 nan 0.000 0.441 87 E N 0.913 121.140 120.200 0.046 0.000 2.049 87 E HA -0.167 4.152 4.350 -0.052 0.000 0.198 87 E C 0.764 177.388 176.600 0.041 0.000 1.007 87 E CA 2.076 58.502 56.400 0.042 0.000 0.809 87 E CB 0.064 29.783 29.700 0.032 0.000 0.749 87 E HN 0.809 nan 8.360 nan 0.000 0.450 88 E N 0.859 121.080 120.200 0.035 0.000 2.156 88 E HA 0.141 4.459 4.350 -0.052 0.000 0.279 88 E C -0.717 175.902 176.600 0.032 0.000 0.965 88 E CA -0.887 55.532 56.400 0.032 0.000 0.789 88 E CB 1.109 30.823 29.700 0.024 0.000 1.098 88 E HN 0.095 nan 8.360 nan 0.000 0.397 89 R N 3.431 123.954 120.500 0.038 0.000 2.501 89 R HA -0.104 4.205 4.340 -0.052 0.000 0.319 89 R C -0.239 176.070 176.300 0.016 0.000 0.913 89 R CA 0.752 56.873 56.100 0.036 0.000 1.104 89 R CB 0.176 30.502 30.300 0.044 0.000 0.901 89 R HN 0.389 nan 8.270 nan 0.000 0.407 90 K N 5.155 125.553 120.400 -0.002 0.000 2.262 90 K HA 0.066 4.355 4.320 -0.052 0.000 0.282 90 K C -0.036 176.552 176.600 -0.020 0.000 1.066 90 K CA -0.485 55.796 56.287 -0.011 0.000 0.901 90 K CB 0.612 33.099 32.500 -0.020 0.000 1.089 90 K HN 0.488 nan 8.250 nan 0.000 0.476 91 R N 5.890 126.386 120.500 -0.007 0.000 2.504 91 R HA 0.016 4.325 4.340 -0.052 0.000 0.291 91 R C -1.939 174.349 176.300 -0.019 0.000 0.974 91 R CA -0.852 55.243 56.100 -0.008 0.000 1.077 91 R CB 0.252 30.551 30.300 -0.001 0.000 0.926 91 R HN 0.467 nan 8.270 nan 0.000 0.407 92 P HA 0.241 nan 4.420 nan 0.000 0.272 92 P C -0.222 177.065 177.300 -0.022 0.000 1.240 92 P CA 0.187 63.264 63.100 -0.039 0.000 0.791 92 P CB 0.890 32.564 31.700 -0.044 0.000 0.978 93 G N 0.788 109.576 108.800 -0.021 0.000 2.440 93 G HA2 0.109 4.037 3.960 -0.052 0.000 0.684 93 G HA3 0.109 4.037 3.960 -0.052 0.000 0.684 93 G C -3.250 171.655 174.900 0.008 0.000 1.309 93 G CA -0.833 44.264 45.100 -0.006 0.000 0.931 93 G HN 0.636 nan 8.290 nan 0.000 0.612 94 P HA 0.567 nan 4.420 nan 0.000 0.286 94 P C -1.134 176.187 177.300 0.034 0.000 1.261 94 P CA -0.313 62.809 63.100 0.036 0.000 0.821 94 P CB 1.723 33.447 31.700 0.039 0.000 1.013 95 D N 0.871 121.298 120.400 0.046 0.000 2.533 95 D HA 0.271 4.880 4.640 -0.052 0.000 0.247 95 D C 0.871 177.193 176.300 0.036 0.000 1.056 95 D CA -0.899 53.123 54.000 0.037 0.000 1.054 95 D CB 1.303 42.124 40.800 0.034 0.000 1.400 95 D HN 0.106 nan 8.370 nan 0.000 0.533 96 R N -0.336 120.178 120.500 0.024 0.000 2.083 96 R HA -0.108 4.200 4.340 -0.052 0.000 0.237 96 R C 2.374 178.679 176.300 0.009 0.000 1.137 96 R CA 1.683 57.792 56.100 0.015 0.000 0.951 96 R CB -0.241 30.064 30.300 0.009 0.000 0.851 96 R HN 0.465 nan 8.270 nan 0.000 0.434 97 R N 0.405 120.910 120.500 0.010 0.000 2.096 97 R HA -0.143 4.166 4.340 -0.052 0.000 0.240 97 R C 2.125 178.409 176.300 -0.026 0.000 1.139 97 R CA 2.069 58.162 56.100 -0.011 0.000 0.952 97 R CB -0.200 30.100 30.300 -0.000 0.000 0.854 97 R HN 0.123 nan 8.270 nan 0.000 0.436 98 S N -0.101 115.629 115.700 0.050 0.000 2.368 98 S HA -0.101 4.338 4.470 -0.052 0.000 0.225 98 S C 1.894 176.539 174.600 0.075 0.000 1.030 98 S CA 1.307 59.586 58.200 0.132 0.000 0.999 98 S CB -0.084 63.253 63.200 0.228 0.000 0.844 98 S HN 0.191 nan 8.310 nan 0.000 0.459 99 V N 1.588 121.531 119.914 0.049 0.000 2.343 99 V HA -0.174 3.915 4.120 -0.052 0.000 0.247 99 V C 2.458 178.555 176.094 0.005 0.000 1.051 99 V CA 1.840 64.161 62.300 0.035 0.000 1.036 99 V CB -0.517 31.322 31.823 0.028 0.000 0.654 99 V HN 0.525 nan 8.190 nan 0.000 0.451 100 E N -0.005 120.183 120.200 -0.020 0.000 2.051 100 E HA -0.208 4.110 4.350 -0.052 0.000 0.192 100 E C 2.232 178.791 176.600 -0.068 0.000 0.991 100 E CA 1.595 57.972 56.400 -0.038 0.000 0.799 100 E CB -0.128 29.546 29.700 -0.043 0.000 0.748 100 E HN 0.603 nan 8.360 nan 0.000 0.449 101 I N 0.745 121.234 120.570 -0.136 0.000 2.226 101 I HA -0.255 3.884 4.170 -0.052 0.000 0.245 101 I C 2.494 178.545 176.117 -0.109 0.000 1.100 101 I CA 0.898 62.064 61.300 -0.223 0.000 1.374 101 I CB -0.210 37.428 38.000 -0.604 0.000 1.057 101 I HN 0.062 nan 8.210 nan 0.000 0.413 102 S N 0.471 116.156 115.700 -0.025 0.000 2.370 102 S HA -0.242 4.197 4.470 -0.052 0.000 0.226 102 S C 1.983 176.595 174.600 0.019 0.000 1.033 102 S CA 1.394 59.623 58.200 0.048 0.000 1.011 102 S CB -0.267 62.986 63.200 0.089 0.000 0.852 102 S HN 0.372 nan 8.310 nan 0.000 0.457 103 K N 1.342 121.744 120.400 0.003 0.000 1.985 103 K HA -0.094 4.195 4.320 -0.052 0.000 0.210 103 K C 2.207 178.804 176.600 -0.006 0.000 1.047 103 K CA 1.729 58.016 56.287 0.000 0.000 0.932 103 K CB -0.359 32.139 32.500 -0.004 0.000 0.716 103 K HN 0.556 nan 8.250 nan 0.000 0.439 104 I N -1.630 118.930 120.570 -0.017 0.000 2.676 104 I HA -0.099 4.039 4.170 -0.052 0.000 0.259 104 I C 1.542 177.652 176.117 -0.011 0.000 1.194 104 I CA 1.118 62.408 61.300 -0.016 0.000 1.473 104 I CB -0.484 37.501 38.000 -0.024 0.000 1.096 104 I HN -0.015 nan 8.210 nan 0.000 0.443 105 T N 1.745 116.293 114.554 -0.010 0.000 2.777 105 T HA 0.011 4.330 4.350 -0.052 0.000 0.266 105 T C 2.228 176.932 174.700 0.008 0.000 1.040 105 T CA 1.598 63.701 62.100 0.005 0.000 1.141 105 T CB -0.294 68.590 68.868 0.027 0.000 0.868 105 T HN 0.570 nan 8.240 nan 0.000 0.444 106 A N 1.634 124.458 122.820 0.007 0.000 1.940 106 A HA -0.173 4.115 4.320 -0.052 0.000 0.219 106 A C 2.193 179.778 177.584 0.002 0.000 1.176 106 A CA 1.718 53.757 52.037 0.003 0.000 0.631 106 A CB -0.548 18.453 19.000 0.002 0.000 0.814 106 A HN 0.567 nan 8.150 nan 0.000 0.446 107 E N -0.579 119.622 120.200 0.001 0.000 2.152 107 E HA -0.022 4.297 4.350 -0.052 0.000 0.192 107 E C 2.295 178.895 176.600 -0.000 0.000 0.983 107 E CA 0.724 57.125 56.400 0.000 0.000 0.818 107 E CB -0.221 29.479 29.700 -0.001 0.000 0.758 107 E HN 0.631 nan 8.360 nan 0.000 0.467 108 A N 0.906 123.726 122.820 -0.000 0.000 1.898 108 A HA -0.144 4.145 4.320 -0.052 0.000 0.216 108 A C 2.017 179.600 177.584 -0.002 0.000 1.181 108 A CA 0.940 52.976 52.037 -0.001 0.000 0.620 108 A CB -0.253 18.747 19.000 -0.000 0.000 0.819 108 A HN 0.111 nan 8.150 nan 0.000 0.442 109 L N -0.293 120.931 121.223 0.002 0.000 2.109 109 L HA -0.042 4.266 4.340 -0.052 0.000 0.207 109 L C 2.445 179.317 176.870 0.004 0.000 1.086 109 L CA 1.929 56.771 54.840 0.003 0.000 0.760 109 L CB -1.235 40.828 42.059 0.005 0.000 0.910 109 L HN 0.566 nan 8.230 nan 0.000 0.437 110 R N 0.973 121.476 120.500 0.004 0.000 2.119 110 R HA -0.165 4.143 4.340 -0.052 0.000 0.246 110 R C -0.742 175.559 176.300 0.002 0.000 1.146 110 R CA 1.842 57.946 56.100 0.006 0.000 0.962 110 R CB -1.800 28.503 30.300 0.005 0.000 0.863 110 R HN 0.224 nan 8.270 nan 0.000 0.442 111 P HA 0.042 nan 4.420 nan 0.000 0.226 111 P C 0.445 177.738 177.300 -0.011 0.000 1.153 111 P CA 1.618 64.712 63.100 -0.009 0.000 0.777 111 P CB -0.064 31.629 31.700 -0.012 0.000 0.794 112 A N -1.092 121.724 122.820 -0.007 0.000 2.067 112 A HA 0.039 4.328 4.320 -0.052 0.000 0.217 112 A C 0.949 178.534 177.584 0.001 0.000 1.156 112 A CA 0.566 52.599 52.037 -0.006 0.000 0.683 112 A CB -0.836 18.162 19.000 -0.003 0.000 0.808 112 A HN 0.142 nan 8.150 nan 0.000 0.455 113 L N 0.209 121.436 121.223 0.007 0.000 2.289 113 L HA 0.411 4.720 4.340 -0.052 0.000 0.285 113 L C -0.476 176.384 176.870 -0.017 0.000 1.049 113 L CA -0.504 54.346 54.840 0.017 0.000 0.804 113 L CB 1.550 43.640 42.059 0.052 0.000 1.195 113 L HN 0.118 nan 8.230 nan 0.000 0.428 114 I N 4.549 125.090 120.570 -0.048 0.000 2.268 114 I HA 0.020 4.158 4.170 -0.052 0.000 0.298 114 I C 1.122 177.083 176.117 -0.260 0.000 1.185 114 I CA 0.050 61.276 61.300 -0.123 0.000 1.548 114 I CB 0.051 37.978 38.000 -0.122 0.000 1.492 114 I HN 0.659 nan 8.210 nan 0.000 0.711 115 L N 3.635 124.747 121.223 -0.185 0.000 2.465 115 L HA -0.121 4.188 4.340 -0.052 0.000 0.224 115 L C 2.281 178.940 176.870 -0.352 0.000 1.145 115 L CA 0.725 55.434 54.840 -0.219 0.000 0.834 115 L CB -0.405 41.648 42.059 -0.010 0.000 0.944 115 L HN 0.617 nan 8.230 nan 0.000 0.451 116 E N 0.034 120.061 120.200 -0.289 0.000 2.516 116 E HA -0.158 4.161 4.350 -0.052 0.000 0.199 116 E C 1.595 178.023 176.600 -0.287 0.000 1.069 116 E CA 0.396 56.664 56.400 -0.219 0.000 0.876 116 E CB -0.046 29.573 29.700 -0.136 0.000 0.843 116 E HN 0.425 nan 8.360 nan 0.000 0.530 117 K N 0.501 120.572 120.400 -0.548 0.000 2.305 117 K HA 0.036 4.325 4.320 -0.052 0.000 0.199 117 K C -0.333 176.052 176.600 -0.358 0.000 1.047 117 K CA 0.556 56.546 56.287 -0.495 0.000 0.976 117 K CB 0.186 32.348 32.500 -0.562 0.000 0.765 117 K HN 0.251 nan 8.250 nan 0.000 0.474 118 F N -1.279 118.672 119.950 0.002 0.000 3.167 118 F HA 0.327 4.822 4.527 -0.053 0.000 0.389 118 F C -2.807 172.995 175.800 0.002 0.000 1.233 118 F CA -2.579 55.423 58.000 0.003 0.000 1.238 118 F CB 0.858 39.860 39.000 0.004 0.000 1.971 118 F HN -0.208 nan 8.300 nan 0.000 0.651 119 P HA 0.200 nan 4.420 nan 0.000 0.257 119 P C 0.822 178.168 177.300 0.075 0.000 1.325 119 P CA 0.319 63.452 63.100 0.056 0.000 0.850 119 P CB 0.417 32.120 31.700 0.006 0.000 1.324 120 R N -1.097 119.465 120.500 0.104 0.000 2.521 120 R HA 0.239 4.548 4.340 -0.052 0.000 0.289 120 R C 0.857 177.199 176.300 0.070 0.000 0.936 120 R CA 0.299 56.443 56.100 0.072 0.000 1.089 120 R CB 0.227 30.559 30.300 0.054 0.000 1.348 120 R HN 0.245 nan 8.270 nan 0.000 0.536 121 S N -0.513 115.245 115.700 0.097 0.000 2.738 121 S HA 0.533 4.971 4.470 -0.052 0.000 0.284 121 S C 0.176 174.800 174.600 0.042 0.000 1.146 121 S CA -0.654 57.575 58.200 0.049 0.000 0.997 121 S CB 2.006 65.208 63.200 0.004 0.000 1.081 121 S HN -0.099 nan 8.310 nan 0.000 0.553 122 V N 0.461 120.378 119.914 0.006 0.000 2.667 122 V HA 0.632 4.721 4.120 -0.052 0.000 0.308 122 V C -1.184 174.896 176.094 -0.023 0.000 1.048 122 V CA -1.167 61.134 62.300 0.001 0.000 0.928 122 V CB 1.329 33.152 31.823 0.000 0.000 1.004 122 V HN 0.874 nan 8.190 nan 0.000 0.444 123 I N 4.834 125.389 120.570 -0.025 0.000 2.418 123 I HA 0.425 4.563 4.170 -0.052 0.000 0.287 123 I C -0.869 175.191 176.117 -0.096 0.000 1.008 123 I CA -0.528 60.745 61.300 -0.047 0.000 1.104 123 I CB 1.711 39.697 38.000 -0.024 0.000 1.264 123 I HN 0.531 nan 8.210 nan 0.000 0.438 124 D N 6.651 126.973 120.400 -0.130 0.000 2.280 124 D HA 0.288 4.896 4.640 -0.052 0.000 0.243 124 D C -0.594 175.420 176.300 -0.475 0.000 1.129 124 D CA -0.037 53.736 54.000 -0.377 0.000 0.848 124 D CB 2.431 42.999 40.800 -0.387 0.000 1.107 124 D HN 0.051 nan 8.370 nan 0.000 0.471 125 V N 4.132 123.722 119.914 -0.539 0.000 2.326 125 V HA 0.274 4.363 4.120 -0.052 0.000 0.281 125 V C -0.576 175.309 176.094 -0.349 0.000 1.015 125 V CA -0.764 61.342 62.300 -0.324 0.000 0.823 125 V CB 0.394 32.142 31.823 -0.124 0.000 1.009 125 V HN 0.285 nan 8.190 nan 0.000 0.436 126 F N 5.221 125.229 119.950 0.098 0.000 2.361 126 F HA 0.587 5.083 4.527 -0.052 0.000 0.364 126 F C 0.246 176.079 175.800 0.055 0.000 1.117 126 F CA -0.918 57.130 58.000 0.080 0.000 1.071 126 F CB 1.112 40.174 39.000 0.103 0.000 1.188 126 F HN 0.261 nan 8.300 nan 0.000 0.464 127 I N 4.209 124.898 120.570 0.199 0.000 2.328 127 I HA 0.276 4.414 4.170 -0.052 0.000 0.287 127 I C -0.354 175.755 176.117 -0.012 0.000 1.012 127 I CA -0.530 60.828 61.300 0.096 0.000 1.195 127 I CB 1.016 39.082 38.000 0.111 0.000 1.350 127 I HN 0.393 nan 8.210 nan 0.000 0.464 128 E N 6.444 126.642 120.200 -0.004 0.000 2.129 128 E HA 0.307 4.626 4.350 -0.052 0.000 0.268 128 E C -0.794 175.760 176.600 -0.077 0.000 0.900 128 E CA -0.608 55.752 56.400 -0.066 0.000 0.755 128 E CB 2.587 32.284 29.700 -0.005 0.000 1.117 128 E HN 0.213 nan 8.360 nan 0.000 0.410 129 V N 5.516 125.317 119.914 -0.189 0.000 2.389 129 V HA 0.102 4.191 4.120 -0.052 0.000 0.264 129 V C 1.509 177.563 176.094 -0.067 0.000 1.049 129 V CA 0.004 62.232 62.300 -0.119 0.000 0.932 129 V CB 0.519 32.227 31.823 -0.192 0.000 1.011 129 V HN 0.639 nan 8.190 nan 0.000 0.475 130 L N 2.968 124.222 121.223 0.052 0.000 2.249 130 L HA 0.340 4.649 4.340 -0.052 0.000 0.207 130 L C 0.963 177.939 176.870 0.177 0.000 1.090 130 L CA 0.802 55.727 54.840 0.140 0.000 0.802 130 L CB 0.213 42.424 42.059 0.253 0.000 0.947 130 L HN 0.654 nan 8.230 nan 0.000 0.453 131 E N -0.251 120.028 120.200 0.132 0.000 2.343 131 E HA 0.626 4.944 4.350 -0.052 0.000 0.278 131 E C -1.658 174.992 176.600 0.083 0.000 0.910 131 E CA -0.551 55.921 56.400 0.121 0.000 0.757 131 E CB 2.411 32.193 29.700 0.136 0.000 1.218 131 E HN 0.039 nan 8.360 nan 0.000 0.435 132 A N 3.422 126.284 122.820 0.071 0.000 2.355 132 A HA 0.571 4.860 4.320 -0.052 0.000 0.317 132 A C -0.485 177.132 177.584 0.054 0.000 1.094 132 A CA -0.438 51.639 52.037 0.067 0.000 0.764 132 A CB 1.525 20.567 19.000 0.070 0.000 1.230 132 A HN 0.588 nan 8.150 nan 0.000 0.448 133 E N 1.810 122.038 120.200 0.046 0.000 4.176 133 E HA 0.392 4.710 4.350 -0.052 0.000 0.222 133 E C 0.071 176.673 176.600 0.003 0.000 1.142 133 E CA 0.484 56.894 56.400 0.018 0.000 1.400 133 E CB 0.548 30.248 29.700 0.000 0.000 1.206 133 E HN 1.998 nan 8.360 nan 0.000 0.413 134 G N -0.364 108.452 108.800 0.027 0.000 2.825 134 G HA2 -0.039 3.889 3.960 -0.052 0.000 0.686 134 G HA3 -0.039 3.889 3.960 -0.052 0.000 0.686 134 G C 0.712 175.633 174.900 0.037 0.000 1.362 134 G CA 0.055 45.169 45.100 0.023 0.000 0.975 134 G HN 1.036 nan 8.290 nan 0.000 0.594 135 G N 0.464 109.298 108.800 0.057 0.000 2.137 135 G HA2 -0.001 3.927 3.960 -0.052 0.000 0.237 135 G HA3 -0.001 3.927 3.960 -0.052 0.000 0.237 135 G C 1.630 176.613 174.900 0.138 0.000 1.002 135 G CA 1.591 46.744 45.100 0.088 0.000 0.702 135 G HN 2.607 nan 8.290 nan 0.000 0.515 136 T N -0.890 113.749 114.554 0.141 0.000 2.821 136 T HA -0.121 4.197 4.350 -0.052 0.000 0.267 136 T C 2.370 177.196 174.700 0.210 0.000 1.046 136 T CA 1.695 63.917 62.100 0.204 0.000 1.139 136 T CB -0.306 68.728 68.868 0.275 0.000 0.871 136 T HN 0.881 nan 8.240 nan 0.000 0.454 137 R N 0.672 121.236 120.500 0.106 0.000 2.091 137 R HA -0.049 4.260 4.340 -0.052 0.000 0.238 137 R C 2.322 178.658 176.300 0.060 0.000 1.136 137 R CA 1.661 57.773 56.100 0.020 0.000 0.959 137 R CB -1.533 28.698 30.300 -0.116 0.000 0.856 137 R HN 0.437 nan 8.270 nan 0.000 0.437 138 C N 1.153 120.494 119.300 0.069 0.000 2.462 138 C HA 0.100 4.529 4.460 -0.052 0.000 0.278 138 C C 3.245 178.271 174.990 0.061 0.000 1.253 138 C CA 0.895 59.951 59.018 0.063 0.000 1.713 138 C CB -0.968 26.820 27.740 0.079 0.000 2.049 138 C HN 0.736 nan 8.230 nan 0.000 0.477 139 A N 0.949 123.828 122.820 0.099 0.000 1.927 139 A HA -0.093 4.196 4.320 -0.052 0.000 0.220 139 A C 2.370 179.982 177.584 0.046 0.000 1.185 139 A CA 2.426 54.496 52.037 0.055 0.000 0.639 139 A CB -1.372 17.712 19.000 0.141 0.000 0.820 139 A HN 0.599 nan 8.150 nan 0.000 0.451 140 G N -0.199 108.664 108.800 0.106 0.000 2.418 140 G HA2 -0.183 3.745 3.960 -0.052 0.000 0.217 140 G HA3 -0.183 3.745 3.960 -0.052 0.000 0.217 140 G C 1.524 176.473 174.900 0.081 0.000 1.158 140 G CA 1.138 46.314 45.100 0.126 0.000 0.771 140 G HN 0.514 nan 8.290 nan 0.000 0.545 141 I N 0.757 121.364 120.570 0.062 0.000 2.226 141 I HA -0.160 3.979 4.170 -0.052 0.000 0.245 141 I C 2.999 179.124 176.117 0.013 0.000 1.100 141 I CA 1.448 62.767 61.300 0.033 0.000 1.374 141 I CB -0.587 37.425 38.000 0.021 0.000 1.057 141 I HN 0.079 nan 8.210 nan 0.000 0.413 142 T N 0.837 115.388 114.554 -0.005 0.000 2.684 142 T HA -0.205 4.114 4.350 -0.052 0.000 0.267 142 T C 2.052 176.736 174.700 -0.027 0.000 1.036 142 T CA 1.674 63.755 62.100 -0.032 0.000 1.148 142 T CB -0.371 68.444 68.868 -0.088 0.000 0.863 142 T HN 0.493 nan 8.240 nan 0.000 0.436 143 A N 1.190 123.996 122.820 -0.024 0.000 1.969 143 A HA 0.224 4.513 4.320 -0.052 0.000 0.218 143 A C 2.609 180.200 177.584 0.011 0.000 1.169 143 A CA 1.708 53.739 52.037 -0.011 0.000 0.635 143 A CB -0.969 18.029 19.000 -0.003 0.000 0.810 143 A HN 0.507 nan 8.150 nan 0.000 0.445 144 A N -0.766 122.066 122.820 0.020 0.000 1.877 144 A HA -0.115 4.173 4.320 -0.052 0.000 0.216 144 A C 2.473 180.065 177.584 0.013 0.000 1.186 144 A CA 2.101 54.152 52.037 0.023 0.000 0.620 144 A CB -1.031 17.986 19.000 0.028 0.000 0.822 144 A HN 0.527 nan 8.150 nan 0.000 0.443 145 S N -0.662 115.045 115.700 0.012 0.000 2.383 145 S HA -0.137 4.301 4.470 -0.052 0.000 0.229 145 S C 1.898 176.507 174.600 0.016 0.000 1.030 145 S CA 1.673 59.882 58.200 0.015 0.000 1.002 145 S CB -0.490 62.721 63.200 0.018 0.000 0.829 145 S HN 0.315 nan 8.310 nan 0.000 0.467 146 V N 1.970 121.890 119.914 0.011 0.000 2.358 146 V HA -0.103 3.985 4.120 -0.052 0.000 0.246 146 V C 2.829 178.926 176.094 0.004 0.000 1.047 146 V CA 1.668 63.971 62.300 0.006 0.000 1.035 146 V CB -1.400 30.422 31.823 -0.002 0.000 0.658 146 V HN 0.590 nan 8.190 nan 0.000 0.452 147 A N -0.091 122.732 122.820 0.005 0.000 1.908 147 A HA -0.182 4.106 4.320 -0.052 0.000 0.218 147 A C 2.240 179.816 177.584 -0.013 0.000 1.181 147 A CA 1.911 53.946 52.037 -0.003 0.000 0.627 147 A CB -0.586 18.417 19.000 0.004 0.000 0.818 147 A HN 0.495 nan 8.150 nan 0.000 0.445 148 L N -0.807 120.413 121.223 -0.004 0.000 2.017 148 L HA -0.216 4.093 4.340 -0.052 0.000 0.208 148 L C 3.111 179.985 176.870 0.006 0.000 1.073 148 L CA 1.252 56.092 54.840 -0.001 0.000 0.745 148 L CB -0.487 41.578 42.059 0.011 0.000 0.894 148 L HN 0.434 nan 8.230 nan 0.000 0.432 149 A N -0.381 122.445 122.820 0.010 0.000 1.902 149 A HA -0.285 4.004 4.320 -0.052 0.000 0.217 149 A C 1.995 179.581 177.584 0.003 0.000 1.181 149 A CA 2.025 54.070 52.037 0.013 0.000 0.623 149 A CB -0.690 18.320 19.000 0.015 0.000 0.818 149 A HN 0.442 nan 8.150 nan 0.000 0.443 150 D N -0.115 120.282 120.400 -0.005 0.000 2.218 150 D HA -0.016 4.592 4.640 -0.052 0.000 0.204 150 D C 1.737 178.021 176.300 -0.025 0.000 0.976 150 D CA 1.309 55.300 54.000 -0.014 0.000 0.853 150 D CB -0.144 40.646 40.800 -0.016 0.000 0.939 150 D HN 0.349 nan 8.370 nan 0.000 0.481 151 A N -0.852 121.949 122.820 -0.031 0.000 2.208 151 A HA 0.414 4.702 4.320 -0.052 0.000 0.209 151 A C 1.821 179.390 177.584 -0.026 0.000 1.161 151 A CA 0.969 52.979 52.037 -0.046 0.000 0.782 151 A CB -0.473 18.489 19.000 -0.063 0.000 0.816 151 A HN 0.444 nan 8.150 nan 0.000 0.477 152 G N -0.495 108.303 108.800 -0.004 0.000 2.147 152 G HA2 -0.187 3.742 3.960 -0.052 0.000 0.244 152 G HA3 -0.187 3.742 3.960 -0.052 0.000 0.244 152 G C -0.032 174.895 174.900 0.046 0.000 1.005 152 G CA 0.091 45.200 45.100 0.016 0.000 0.713 152 G HN 0.340 nan 8.290 nan 0.000 0.515 153 I N 1.794 122.395 120.570 0.052 0.000 2.533 153 I HA 0.190 4.328 4.170 -0.052 0.000 0.284 153 I C -1.471 174.725 176.117 0.131 0.000 1.109 153 I CA -2.436 58.935 61.300 0.119 0.000 1.412 153 I CB 0.142 38.200 38.000 0.097 0.000 1.396 153 I HN -0.024 nan 8.210 nan 0.000 0.543 154 P HA 0.205 nan 4.420 nan 0.000 0.266 154 P C -0.769 176.564 177.300 0.055 0.000 1.215 154 P CA 0.097 63.252 63.100 0.091 0.000 0.763 154 P CB 0.551 32.286 31.700 0.059 0.000 0.806 155 M N 2.982 122.602 119.600 0.034 0.000 2.464 155 M HA 0.378 4.826 4.480 -0.052 0.000 0.308 155 M C 1.585 177.889 176.300 0.008 0.000 1.127 155 M CA -0.735 54.578 55.300 0.021 0.000 0.913 155 M CB 3.238 35.855 32.600 0.029 0.000 1.689 155 M HN 0.242 nan 8.290 nan 0.000 0.445 156 R N -0.119 120.380 120.500 -0.002 0.000 2.200 156 R HA 0.201 4.509 4.340 -0.052 0.000 0.208 156 R C -0.166 176.133 176.300 -0.001 0.000 1.033 156 R CA 0.726 56.822 56.100 -0.006 0.000 1.000 156 R CB 0.266 30.556 30.300 -0.016 0.000 0.906 156 R HN 0.635 nan 8.270 nan 0.000 0.462 157 D N -1.065 119.335 120.400 0.000 0.000 2.692 157 D HA 0.242 4.851 4.640 -0.052 0.000 0.290 157 D C -1.487 174.817 176.300 0.006 0.000 1.281 157 D CA -0.812 53.187 54.000 -0.002 0.000 0.804 157 D CB 1.412 42.192 40.800 -0.034 0.000 1.331 157 D HN -0.074 nan 8.370 nan 0.000 0.432 158 M N 0.560 120.165 119.600 0.008 0.000 2.283 158 M HA 0.516 4.965 4.480 -0.052 0.000 0.314 158 M C -0.874 175.399 176.300 -0.045 0.000 1.153 158 M CA -0.301 55.013 55.300 0.023 0.000 1.084 158 M CB 1.480 34.167 32.600 0.146 0.000 1.468 158 M HN 0.158 nan 8.290 nan 0.000 0.474 159 V N 2.673 122.574 119.914 -0.021 0.000 2.495 159 V HA 0.779 4.868 4.120 -0.052 0.000 0.298 159 V C -1.088 174.990 176.094 -0.027 0.000 1.031 159 V CA -0.807 61.470 62.300 -0.037 0.000 0.871 159 V CB 1.599 33.411 31.823 -0.018 0.000 0.988 159 V HN 0.659 nan 8.190 nan 0.000 0.432 160 V N 3.586 123.472 119.914 -0.047 0.000 2.841 160 V HA 0.989 5.078 4.120 -0.052 0.000 0.310 160 V C -0.513 175.563 176.094 -0.030 0.000 1.090 160 V CA 0.017 62.298 62.300 -0.031 0.000 0.930 160 V CB 2.112 33.920 31.823 -0.024 0.000 1.014 160 V HN 1.248 nan 8.190 nan 0.000 0.425 161 A N 4.330 127.137 122.820 -0.022 0.000 2.515 161 A HA 0.966 5.255 4.320 -0.052 0.000 0.296 161 A C -0.981 176.606 177.584 0.006 0.000 1.094 161 A CA -0.179 51.854 52.037 -0.007 0.000 0.718 161 A CB 1.795 20.798 19.000 0.005 0.000 1.307 161 A HN 1.887 nan 8.150 nan 0.000 0.408 162 C N 0.478 119.796 119.300 0.030 0.000 3.283 162 C HA 0.751 5.180 4.460 -0.052 0.000 0.359 162 C C -0.476 174.552 174.990 0.063 0.000 1.160 162 C CA 0.382 59.443 59.018 0.071 0.000 1.232 162 C CB 0.600 28.376 27.740 0.059 0.000 1.571 162 C HN 1.898 nan 8.230 nan 0.000 0.522 163 A N 3.026 125.898 122.820 0.085 0.000 2.305 163 A HA 0.924 5.212 4.320 -0.052 0.000 0.322 163 A C 0.067 177.673 177.584 0.038 0.000 1.187 163 A CA 0.369 52.438 52.037 0.053 0.000 0.825 163 A CB 1.057 20.089 19.000 0.053 0.000 1.164 163 A HN 2.088 nan 8.150 nan 0.000 0.498 164 A N 1.084 123.914 122.820 0.018 0.000 2.282 164 A HA 1.013 5.302 4.320 -0.052 0.000 0.324 164 A C 0.403 177.998 177.584 0.019 0.000 1.119 164 A CA -0.076 51.969 52.037 0.013 0.000 0.880 164 A CB 1.346 20.342 19.000 -0.006 0.000 1.294 164 A HN 2.283 nan 8.150 nan 0.000 0.493 165 G N -0.798 108.016 108.800 0.024 0.000 2.494 165 G HA2 0.521 4.450 3.960 -0.052 0.000 0.308 165 G HA3 0.521 4.450 3.960 -0.052 0.000 0.308 165 G C -1.520 173.401 174.900 0.035 0.000 1.263 165 G CA -0.247 44.872 45.100 0.031 0.000 0.840 165 G HN 0.803 nan 8.290 nan 0.000 0.479 166 K N -0.878 119.542 120.400 0.033 0.000 2.513 166 K HA 0.651 4.940 4.320 -0.052 0.000 0.251 166 K C -0.767 175.848 176.600 0.024 0.000 0.939 166 K CA -0.661 55.644 56.287 0.031 0.000 0.793 166 K CB 2.488 35.007 32.500 0.031 0.000 1.241 166 K HN 0.612 nan 8.250 nan 0.000 0.431 167 V N 2.308 122.235 119.914 0.022 0.000 3.442 167 V HA 0.351 4.440 4.120 -0.052 0.000 0.205 167 V C 0.637 176.739 176.094 0.012 0.000 1.320 167 V CA 0.998 63.307 62.300 0.016 0.000 1.306 167 V CB 0.990 32.822 31.823 0.015 0.000 1.267 167 V HN 0.809 nan 8.190 nan 0.000 0.538 168 G N 0.422 109.230 108.800 0.012 0.000 3.639 168 G HA2 0.253 4.182 3.960 -0.052 0.000 0.279 168 G HA3 0.253 4.182 3.960 -0.052 0.000 0.279 168 G C 0.051 174.952 174.900 0.002 0.000 1.312 168 G CA 0.522 45.627 45.100 0.007 0.000 1.355 168 G HN 0.609 nan 8.290 nan 0.000 0.595 169 D N -0.835 119.566 120.400 0.002 0.000 3.012 169 D HA -0.160 4.449 4.640 -0.052 0.000 0.222 169 D C 0.427 176.722 176.300 -0.009 0.000 1.167 169 D CA 1.422 55.421 54.000 -0.002 0.000 0.854 169 D CB -0.766 40.030 40.800 -0.006 0.000 1.107 169 D HN 0.625 nan 8.370 nan 0.000 0.421 170 Q N 0.463 120.261 119.800 -0.004 0.000 2.285 170 Q HA 0.410 4.718 4.340 -0.052 0.000 0.269 170 Q C -0.414 175.594 176.000 0.013 0.000 1.030 170 Q CA -0.785 55.011 55.803 -0.013 0.000 0.788 170 Q CB 2.395 31.123 28.738 -0.016 0.000 1.266 170 Q HN 0.088 nan 8.270 nan 0.000 0.438 171 V N 3.219 123.140 119.914 0.012 0.000 2.572 171 V HA 0.624 4.713 4.120 -0.052 0.000 0.291 171 V C -0.258 175.906 176.094 0.116 0.000 1.039 171 V CA 0.205 62.533 62.300 0.047 0.000 1.055 171 V CB 0.630 32.474 31.823 0.035 0.000 0.969 171 V HN 0.552 nan 8.190 nan 0.000 0.482 172 V N 3.502 123.484 119.914 0.113 0.000 3.160 172 V HA 0.818 4.906 4.120 -0.052 0.000 0.310 172 V C -0.756 175.383 176.094 0.076 0.000 1.181 172 V CA -1.049 61.338 62.300 0.144 0.000 1.047 172 V CB 1.749 33.634 31.823 0.104 0.000 1.068 172 V HN 1.149 nan 8.190 nan 0.000 0.441 173 L N 1.575 122.821 121.223 0.038 0.000 2.331 173 L HA 0.808 5.116 4.340 -0.052 0.000 0.275 173 L C -0.187 176.677 176.870 -0.010 0.000 1.022 173 L CA 0.578 55.422 54.840 0.006 0.000 0.812 173 L CB 1.106 43.150 42.059 -0.025 0.000 1.257 173 L HN 1.098 nan 8.230 nan 0.000 0.435 174 D N 3.149 123.546 120.400 -0.005 0.000 3.508 174 D HA -0.180 4.429 4.640 -0.052 0.000 0.232 174 D C -0.918 175.324 176.300 -0.097 0.000 1.131 174 D CA 0.435 54.398 54.000 -0.061 0.000 1.040 174 D CB -0.215 40.525 40.800 -0.100 0.000 0.879 174 D HN 0.370 nan 8.370 nan 0.000 0.407 175 L N 2.322 123.505 121.223 -0.066 0.000 2.530 175 L HA 0.093 4.401 4.340 -0.052 0.000 0.273 175 L C 1.381 178.202 176.870 -0.081 0.000 1.141 175 L CA 0.550 55.358 54.840 -0.053 0.000 0.905 175 L CB 0.288 42.333 42.059 -0.023 0.000 1.202 175 L HN 0.454 nan 8.230 nan 0.000 0.473 176 S N 2.918 118.573 115.700 -0.074 0.000 2.572 176 S HA -0.060 4.379 4.470 -0.052 0.000 0.267 176 S C 1.326 175.899 174.600 -0.046 0.000 1.361 176 S CA 0.090 58.247 58.200 -0.071 0.000 1.009 176 S CB 0.753 63.921 63.200 -0.052 0.000 0.888 176 S HN 0.750 nan 8.310 nan 0.000 0.553 177 E N 0.892 121.068 120.200 -0.040 0.000 2.047 177 E HA -0.160 4.158 4.350 -0.052 0.000 0.191 177 E C 1.628 178.221 176.600 -0.012 0.000 0.987 177 E CA 1.492 57.879 56.400 -0.022 0.000 0.799 177 E CB -0.203 29.488 29.700 -0.016 0.000 0.752 177 E HN 0.782 nan 8.360 nan 0.000 0.449 178 E N 0.647 120.840 120.200 -0.012 0.000 2.209 178 E HA -0.179 4.139 4.350 -0.052 0.000 0.196 178 E C 1.786 178.383 176.600 -0.005 0.000 0.993 178 E CA 1.180 57.576 56.400 -0.006 0.000 0.819 178 E CB 0.010 29.706 29.700 -0.006 0.000 0.745 178 E HN 0.358 nan 8.360 nan 0.000 0.477 179 E N 0.229 120.424 120.200 -0.009 0.000 2.051 179 E HA -0.148 4.170 4.350 -0.052 0.000 0.189 179 E C 1.809 178.408 176.600 -0.002 0.000 0.979 179 E CA 0.874 57.271 56.400 -0.005 0.000 0.803 179 E CB -0.069 29.626 29.700 -0.009 0.000 0.761 179 E HN 0.235 nan 8.360 nan 0.000 0.451 180 D N 1.306 121.702 120.400 -0.006 0.000 2.123 180 D HA -0.217 4.392 4.640 -0.052 0.000 0.196 180 D C 1.710 178.012 176.300 0.003 0.000 0.992 180 D CA 1.078 55.077 54.000 -0.001 0.000 0.833 180 D CB 0.105 40.903 40.800 -0.004 0.000 0.954 180 D HN -0.005 nan 8.370 nan 0.000 0.455 181 K N -0.202 120.200 120.400 0.003 0.000 2.148 181 K HA -0.205 4.084 4.320 -0.052 0.000 0.213 181 K C 1.603 178.206 176.600 0.006 0.000 1.050 181 K CA 1.650 57.940 56.287 0.004 0.000 0.932 181 K CB 0.077 32.579 32.500 0.003 0.000 0.717 181 K HN 0.241 nan 8.250 nan 0.000 0.462 182 E N -0.766 119.437 120.200 0.005 0.000 2.562 182 E HA 0.072 4.391 4.350 -0.052 0.000 0.214 182 E C 0.463 177.068 176.600 0.008 0.000 0.979 182 E CA -0.036 56.368 56.400 0.006 0.000 1.002 182 E CB 0.943 30.646 29.700 0.005 0.000 1.048 182 E HN 0.267 nan 8.360 nan 0.000 0.488 183 G N 1.308 110.113 108.800 0.009 0.000 2.562 183 G HA2 -0.094 3.835 3.960 -0.052 0.000 0.233 183 G HA3 -0.094 3.835 3.960 -0.052 0.000 0.233 183 G C 0.504 175.413 174.900 0.014 0.000 1.266 183 G CA 0.007 45.114 45.100 0.012 0.000 0.852 183 G HN 0.107 nan 8.290 nan 0.000 0.581 184 Q N -0.129 119.682 119.800 0.018 0.000 2.246 184 Q HA 0.493 4.802 4.340 -0.052 0.000 0.222 184 Q C 0.396 176.412 176.000 0.026 0.000 0.851 184 Q CA 0.475 56.289 55.803 0.019 0.000 0.945 184 Q CB 1.120 29.869 28.738 0.018 0.000 1.122 184 Q HN 0.737 nan 8.270 nan 0.000 0.508 185 A N 0.730 123.569 122.820 0.031 0.000 2.580 185 A HA 0.397 4.686 4.320 -0.052 0.000 0.301 185 A C -2.075 175.535 177.584 0.042 0.000 1.054 185 A CA -0.816 51.247 52.037 0.042 0.000 0.751 185 A CB 1.201 20.236 19.000 0.058 0.000 1.275 185 A HN -0.033 nan 8.150 nan 0.000 0.403 186 D N 0.905 121.332 120.400 0.045 0.000 2.362 186 D HA 0.600 5.209 4.640 -0.052 0.000 0.247 186 D C -0.895 175.441 176.300 0.060 0.000 1.050 186 D CA -0.024 54.001 54.000 0.042 0.000 0.839 186 D CB 2.212 43.031 40.800 0.031 0.000 1.283 186 D HN 0.383 nan 8.370 nan 0.000 0.477 187 V N 3.740 123.686 119.914 0.053 0.000 2.465 187 V HA 0.254 4.342 4.120 -0.052 0.000 0.263 187 V C -2.492 173.625 176.094 0.040 0.000 0.981 187 V CA -1.511 60.828 62.300 0.065 0.000 0.838 187 V CB 1.236 33.086 31.823 0.045 0.000 1.068 187 V HN 0.309 nan 8.190 nan 0.000 0.458 188 P HA 0.340 nan 4.420 nan 0.000 0.276 188 P C -0.600 176.719 177.300 0.031 0.000 1.243 188 P CA 0.075 63.195 63.100 0.034 0.000 0.768 188 P CB 1.370 33.086 31.700 0.027 0.000 0.856 189 V N 2.770 122.696 119.914 0.020 0.000 2.656 189 V HA 0.776 4.865 4.120 -0.052 0.000 0.307 189 V C -0.142 175.955 176.094 0.006 0.000 1.051 189 V CA -0.859 61.448 62.300 0.012 0.000 0.893 189 V CB 1.996 33.814 31.823 -0.007 0.000 0.999 189 V HN 0.630 nan 8.190 nan 0.000 0.426 190 A N 5.408 128.229 122.820 0.001 0.000 2.356 190 A HA 0.989 5.278 4.320 -0.052 0.000 0.310 190 A C -0.815 176.758 177.584 -0.018 0.000 1.075 190 A CA -0.530 51.502 52.037 -0.008 0.000 0.746 190 A CB 1.287 20.284 19.000 -0.005 0.000 1.221 190 A HN 1.106 nan 8.150 nan 0.000 0.443 191 I N -0.930 119.619 120.570 -0.035 0.000 3.042 191 I HA 0.680 4.819 4.170 -0.052 0.000 0.310 191 I C -1.140 174.933 176.117 -0.074 0.000 1.117 191 I CA -1.211 60.061 61.300 -0.048 0.000 1.003 191 I CB 1.957 39.926 38.000 -0.052 0.000 1.228 191 I HN 0.427 nan 8.210 nan 0.000 0.443 192 L N 3.946 125.125 121.223 -0.074 0.000 2.268 192 L HA 0.370 4.679 4.340 -0.052 0.000 0.289 192 L C -1.707 175.080 176.870 -0.137 0.000 1.064 192 L CA -1.372 53.407 54.840 -0.101 0.000 0.824 192 L CB 0.735 42.754 42.059 -0.067 0.000 1.202 192 L HN 0.462 nan 8.230 nan 0.000 0.433 193 P HA -0.234 nan 4.420 nan 0.000 0.216 193 P C 1.583 178.794 177.300 -0.150 0.000 1.157 193 P CA 1.394 64.321 63.100 -0.288 0.000 0.880 193 P CB 0.103 31.352 31.700 -0.751 0.000 0.791 194 R N -0.559 119.870 120.500 -0.119 0.000 2.081 194 R HA -0.104 4.205 4.340 -0.052 0.000 0.235 194 R C 1.770 178.046 176.300 -0.039 0.000 1.131 194 R CA 2.310 58.379 56.100 -0.051 0.000 0.960 194 R CB -0.653 29.628 30.300 -0.031 0.000 0.856 194 R HN 0.282 nan 8.270 nan 0.000 0.436 195 T N -2.406 112.121 114.554 -0.045 0.000 3.040 195 T HA 0.201 4.520 4.350 -0.052 0.000 0.250 195 T C 0.501 175.182 174.700 -0.031 0.000 1.058 195 T CA -0.320 61.762 62.100 -0.031 0.000 0.988 195 T CB 0.341 69.193 68.868 -0.027 0.000 0.993 195 T HN 0.228 nan 8.240 nan 0.000 0.519 196 R N 0.598 121.073 120.500 -0.043 0.000 4.000 196 R HA -0.130 4.179 4.340 -0.052 0.000 0.362 196 R C -0.662 175.620 176.300 -0.029 0.000 1.183 196 R CA 0.711 56.788 56.100 -0.038 0.000 1.011 196 R CB -2.588 27.697 30.300 -0.026 0.000 1.501 196 R HN 0.655 nan 8.270 nan 0.000 0.553 197 E N 0.891 121.073 120.200 -0.030 0.000 2.366 197 E HA 0.168 4.487 4.350 -0.052 0.000 0.266 197 E C 0.402 176.990 176.600 -0.019 0.000 1.015 197 E CA -0.002 56.386 56.400 -0.020 0.000 0.906 197 E CB 0.448 30.136 29.700 -0.020 0.000 0.979 197 E HN 0.148 nan 8.360 nan 0.000 0.443 198 I N 2.791 123.356 120.570 -0.007 0.000 2.441 198 I HA -0.011 4.128 4.170 -0.052 0.000 0.287 198 I C 1.292 177.409 176.117 -0.000 0.000 1.049 198 I CA 0.415 61.714 61.300 -0.001 0.000 1.381 198 I CB 1.188 39.197 38.000 0.015 0.000 1.409 198 I HN 0.565 nan 8.210 nan 0.000 0.523 199 T N 6.035 120.588 114.554 -0.003 0.000 2.954 199 T HA 0.350 4.669 4.350 -0.052 0.000 0.252 199 T C -0.161 174.540 174.700 0.001 0.000 0.983 199 T CA 0.026 62.124 62.100 -0.004 0.000 0.941 199 T CB 0.305 69.166 68.868 -0.011 0.000 1.141 199 T HN 0.418 nan 8.240 nan 0.000 0.500 200 L N 1.518 122.744 121.223 0.005 0.000 2.445 200 L HA 0.802 5.111 4.340 -0.052 0.000 0.262 200 L C -2.310 174.575 176.870 0.024 0.000 0.974 200 L CA -0.984 53.862 54.840 0.010 0.000 0.822 200 L CB 2.299 44.361 42.059 0.005 0.000 1.339 200 L HN 0.076 nan 8.230 nan 0.000 0.409 201 L N 3.383 124.626 121.223 0.034 0.000 2.641 201 L HA 0.523 4.832 4.340 -0.052 0.000 0.261 201 L C -1.613 175.295 176.870 0.063 0.000 0.926 201 L CA 0.187 55.065 54.840 0.063 0.000 0.917 201 L CB 2.157 44.272 42.059 0.094 0.000 1.361 201 L HN 0.767 nan 8.230 nan 0.000 0.417 202 Q N 1.949 121.794 119.800 0.075 0.000 2.495 202 Q HA 0.878 5.186 4.340 -0.052 0.000 0.287 202 Q C -1.550 174.513 176.000 0.105 0.000 1.078 202 Q CA -1.031 54.810 55.803 0.064 0.000 0.793 202 Q CB 2.685 31.442 28.738 0.030 0.000 1.459 202 Q HN 0.633 nan 8.270 nan 0.000 0.422 203 S N 0.585 116.331 115.700 0.077 0.000 2.533 203 S HA 0.554 4.992 4.470 -0.052 0.000 0.271 203 S C -2.031 172.595 174.600 0.044 0.000 1.143 203 S CA -0.591 57.666 58.200 0.095 0.000 0.891 203 S CB 1.304 64.582 63.200 0.131 0.000 1.105 203 S HN 0.689 nan 8.310 nan 0.000 0.468 204 D N 2.082 122.510 120.400 0.046 0.000 2.781 204 D HA 0.823 5.432 4.640 -0.052 0.000 0.295 204 D C 1.035 177.354 176.300 0.031 0.000 1.143 204 D CA 0.302 54.317 54.000 0.026 0.000 1.076 204 D CB 0.362 41.173 40.800 0.018 0.000 1.444 204 D HN 1.400 nan 8.370 nan 0.000 0.567 205 G N 0.204 109.016 108.800 0.021 0.000 2.531 205 G HA2 -0.183 3.745 3.960 -0.052 0.000 0.274 205 G HA3 -0.183 3.745 3.960 -0.052 0.000 0.274 205 G C -0.491 174.421 174.900 0.020 0.000 1.159 205 G CA 0.313 45.426 45.100 0.022 0.000 0.969 205 G HN 0.954 nan 8.290 nan 0.000 0.554 206 N N -0.437 118.279 118.700 0.027 0.000 2.594 206 N HA 0.602 5.310 4.740 -0.052 0.000 0.280 206 N C -0.946 174.586 175.510 0.037 0.000 1.156 206 N CA -0.423 52.642 53.050 0.024 0.000 0.831 206 N CB 0.775 39.271 38.487 0.015 0.000 1.379 206 N HN 0.657 nan 8.380 nan 0.000 0.536 207 L N 1.505 122.757 121.223 0.048 0.000 2.346 207 L HA 0.624 4.932 4.340 -0.052 0.000 0.274 207 L C 0.577 177.481 176.870 0.058 0.000 1.007 207 L CA -1.001 53.884 54.840 0.075 0.000 0.818 207 L CB 2.043 44.192 42.059 0.151 0.000 1.284 207 L HN 0.502 nan 8.230 nan 0.000 0.424 208 T N -1.702 112.887 114.554 0.059 0.000 2.904 208 T HA 0.247 4.566 4.350 -0.052 0.000 0.290 208 T C -2.001 172.750 174.700 0.085 0.000 1.018 208 T CA -1.651 60.479 62.100 0.049 0.000 1.075 208 T CB 1.222 70.112 68.868 0.036 0.000 0.986 208 T HN 0.330 nan 8.240 nan 0.000 0.523 209 P HA -0.119 nan 4.420 nan 0.000 0.218 209 P C 1.479 178.865 177.300 0.145 0.000 1.146 209 P CA 0.740 63.898 63.100 0.097 0.000 0.813 209 P CB 0.118 31.844 31.700 0.044 0.000 0.778 210 E N 0.328 120.582 120.200 0.091 0.000 2.072 210 E HA -0.185 4.134 4.350 -0.052 0.000 0.190 210 E C 1.779 178.421 176.600 0.069 0.000 0.982 210 E CA 1.189 57.631 56.400 0.069 0.000 0.803 210 E CB -0.178 29.544 29.700 0.038 0.000 0.755 210 E HN 0.288 nan 8.360 nan 0.000 0.453 211 E N -0.298 119.949 120.200 0.077 0.000 2.077 211 E HA -0.170 4.149 4.350 -0.052 0.000 0.193 211 E C 1.971 178.622 176.600 0.085 0.000 0.989 211 E CA 1.141 57.580 56.400 0.065 0.000 0.800 211 E CB -0.305 29.435 29.700 0.066 0.000 0.746 211 E HN 0.218 nan 8.360 nan 0.000 0.452 212 F N 2.060 122.015 119.950 0.007 0.000 2.102 212 F HA -0.215 4.311 4.527 -0.003 0.000 0.298 212 F C 2.262 178.070 175.800 0.013 0.000 1.105 212 F CA 1.875 59.881 58.000 0.010 0.000 1.239 212 F CB -0.102 38.902 39.000 0.006 0.000 0.991 212 F HN -0.067 nan 8.300 nan 0.000 0.474 213 E N 0.002 120.210 120.200 0.013 0.000 2.130 213 E HA -0.281 4.037 4.350 -0.052 0.000 0.196 213 E C 2.430 178.948 176.600 -0.138 0.000 0.998 213 E CA 1.402 57.757 56.400 -0.076 0.000 0.806 213 E CB -0.138 29.594 29.700 0.052 0.000 0.738 213 E HN 0.416 nan 8.360 nan 0.000 0.459 214 R N -0.299 120.154 120.500 -0.079 0.000 2.066 214 R HA -0.093 4.215 4.340 -0.052 0.000 0.232 214 R C 2.362 178.608 176.300 -0.089 0.000 1.131 214 R CA 1.189 57.257 56.100 -0.054 0.000 0.955 214 R CB -0.256 30.034 30.300 -0.016 0.000 0.851 214 R HN 0.189 nan 8.270 nan 0.000 0.432 215 A N 1.068 123.800 122.820 -0.146 0.000 1.865 215 A HA -0.204 4.085 4.320 -0.052 0.000 0.217 215 A C 2.055 179.501 177.584 -0.231 0.000 1.191 215 A CA 1.444 53.388 52.037 -0.156 0.000 0.623 215 A CB -0.726 18.184 19.000 -0.151 0.000 0.826 215 A HN 0.315 nan 8.150 nan 0.000 0.444 216 L N 0.053 121.004 121.223 -0.454 0.000 2.012 216 L HA -0.210 4.098 4.340 -0.052 0.000 0.210 216 L C 1.674 178.431 176.870 -0.187 0.000 1.073 216 L CA 2.772 57.376 54.840 -0.393 0.000 0.748 216 L CB -0.678 41.017 42.059 -0.606 0.000 0.891 216 L HN 0.353 nan 8.230 nan 0.000 0.431 217 D N -0.690 119.622 120.400 -0.148 0.000 2.144 217 D HA -0.160 4.449 4.640 -0.052 0.000 0.199 217 D C 2.157 178.431 176.300 -0.042 0.000 0.984 217 D CA 1.259 55.216 54.000 -0.071 0.000 0.834 217 D CB -0.139 40.635 40.800 -0.044 0.000 0.955 217 D HN 0.313 nan 8.370 nan 0.000 0.465 218 L N 0.687 121.889 121.223 -0.035 0.000 2.109 218 L HA 0.034 4.342 4.340 -0.052 0.000 0.207 218 L C 2.094 178.951 176.870 -0.023 0.000 1.086 218 L CA 1.264 56.099 54.840 -0.007 0.000 0.760 218 L CB -0.707 41.373 42.059 0.035 0.000 0.910 218 L HN -0.055 nan 8.230 nan 0.000 0.437 219 A N -1.282 121.516 122.820 -0.037 0.000 1.873 219 A HA -0.134 4.155 4.320 -0.052 0.000 0.215 219 A C 2.265 179.835 177.584 -0.023 0.000 1.186 219 A CA 1.827 53.849 52.037 -0.026 0.000 0.616 219 A CB -1.041 17.936 19.000 -0.038 0.000 0.823 219 A HN 0.243 nan 8.150 nan 0.000 0.442 220 V N 0.264 120.157 119.914 -0.036 0.000 2.332 220 V HA -0.302 3.787 4.120 -0.052 0.000 0.248 220 V C 2.428 178.509 176.094 -0.023 0.000 1.055 220 V CA 2.369 64.651 62.300 -0.031 0.000 1.038 220 V CB -0.835 30.966 31.823 -0.036 0.000 0.651 220 V HN 0.632 nan 8.190 nan 0.000 0.450 221 E N 0.016 120.203 120.200 -0.021 0.000 2.110 221 E HA -0.163 4.155 4.350 -0.052 0.000 0.193 221 E C 2.328 178.920 176.600 -0.014 0.000 0.988 221 E CA 1.195 57.584 56.400 -0.018 0.000 0.804 221 E CB -0.460 29.225 29.700 -0.025 0.000 0.745 221 E HN 0.669 nan 8.360 nan 0.000 0.458 222 G N 0.854 109.648 108.800 -0.011 0.000 2.421 222 G HA2 -0.293 3.635 3.960 -0.052 0.000 0.216 222 G HA3 -0.293 3.635 3.960 -0.052 0.000 0.216 222 G C 1.741 176.644 174.900 0.006 0.000 1.171 222 G CA 0.947 46.050 45.100 0.006 0.000 0.775 222 G HN 0.308 nan 8.290 nan 0.000 0.543 223 C N 0.406 119.705 119.300 -0.001 0.000 2.398 223 C HA -0.046 4.382 4.460 -0.052 0.000 0.276 223 C C 2.933 177.931 174.990 0.013 0.000 1.222 223 C CA 0.845 59.858 59.018 -0.008 0.000 1.746 223 C CB -1.139 26.586 27.740 -0.026 0.000 2.039 223 C HN 0.443 nan 8.230 nan 0.000 0.470 224 L N -0.136 121.094 121.223 0.012 0.000 2.131 224 L HA -0.140 4.168 4.340 -0.052 0.000 0.210 224 L C 2.876 179.784 176.870 0.062 0.000 1.092 224 L CA 1.406 56.273 54.840 0.044 0.000 0.759 224 L CB -0.663 41.408 42.059 0.021 0.000 0.903 224 L HN 0.361 nan 8.230 nan 0.000 0.435 225 R N 0.098 120.613 120.500 0.026 0.000 2.073 225 R HA -0.042 4.266 4.340 -0.052 0.000 0.229 225 R C 2.273 178.575 176.300 0.003 0.000 1.120 225 R CA 1.167 57.273 56.100 0.010 0.000 0.967 225 R CB -0.209 30.090 30.300 -0.001 0.000 0.862 225 R HN 0.318 nan 8.270 nan 0.000 0.436 226 I N -0.357 120.212 120.570 -0.002 0.000 2.546 226 I HA -0.224 3.914 4.170 -0.052 0.000 0.255 226 I C 2.292 178.409 176.117 0.000 0.000 1.163 226 I CA 0.922 62.195 61.300 -0.044 0.000 1.457 226 I CB -0.273 37.667 38.000 -0.100 0.000 1.092 226 I HN 0.188 nan 8.210 nan 0.000 0.434 227 H N 1.590 120.624 119.070 -0.060 0.000 2.387 227 H HA -0.164 4.362 4.556 -0.050 0.000 0.299 227 H C 2.026 177.328 175.328 -0.043 0.000 1.099 227 H CA 1.604 57.623 56.048 -0.048 0.000 1.315 227 H CB 0.095 29.836 29.762 -0.036 0.000 1.380 227 H HN 0.190 nan 8.280 nan 0.000 0.513 228 E N -0.075 120.055 120.200 -0.117 0.000 2.110 228 E HA -0.109 4.209 4.350 -0.052 0.000 0.193 228 E C 2.541 179.056 176.600 -0.142 0.000 0.988 228 E CA 1.189 57.490 56.400 -0.165 0.000 0.804 228 E CB -0.387 29.264 29.700 -0.082 0.000 0.745 228 E HN 0.412 nan 8.360 nan 0.000 0.458 229 V N 1.470 121.324 119.914 -0.102 0.000 2.515 229 V HA -0.231 3.857 4.120 -0.052 0.000 0.250 229 V C 2.416 178.454 176.094 -0.094 0.000 1.058 229 V CA 1.484 63.730 62.300 -0.089 0.000 1.064 229 V CB -0.559 31.210 31.823 -0.090 0.000 0.675 229 V HN 0.212 nan 8.190 nan 0.000 0.461 230 Q N 0.157 119.898 119.800 -0.098 0.000 2.020 230 Q HA -0.210 4.099 4.340 -0.052 0.000 0.202 230 Q C 2.401 178.339 176.000 -0.103 0.000 0.982 230 Q CA 1.550 57.308 55.803 -0.074 0.000 0.838 230 Q CB -0.218 28.517 28.738 -0.006 0.000 0.899 230 Q HN 0.594 nan 8.270 nan 0.000 0.423 231 K N 0.344 120.626 120.400 -0.196 0.000 2.147 231 K HA -0.183 4.106 4.320 -0.052 0.000 0.205 231 K C 1.965 178.500 176.600 -0.107 0.000 1.049 231 K CA 1.146 57.326 56.287 -0.179 0.000 0.936 231 K CB 0.002 32.335 32.500 -0.279 0.000 0.722 231 K HN 0.069 nan 8.250 nan 0.000 0.446 232 E N 1.248 121.388 120.200 -0.099 0.000 2.158 232 E HA -0.047 4.272 4.350 -0.052 0.000 0.191 232 E C 1.717 178.289 176.600 -0.046 0.000 0.982 232 E CA 1.106 57.466 56.400 -0.066 0.000 0.823 232 E CB -0.091 29.573 29.700 -0.061 0.000 0.766 232 E HN 0.237 nan 8.360 nan 0.000 0.468 233 A N 0.442 123.234 122.820 -0.047 0.000 1.933 233 A HA -0.112 4.176 4.320 -0.052 0.000 0.218 233 A C 2.216 179.787 177.584 -0.022 0.000 1.175 233 A CA 1.335 53.354 52.037 -0.029 0.000 0.628 233 A CB -0.616 18.367 19.000 -0.028 0.000 0.814 233 A HN 0.338 nan 8.150 nan 0.000 0.444 234 L N -1.534 119.673 121.223 -0.028 0.000 2.109 234 L HA -0.101 4.208 4.340 -0.052 0.000 0.207 234 L C 2.738 179.597 176.870 -0.019 0.000 1.086 234 L CA 1.113 55.941 54.840 -0.021 0.000 0.760 234 L CB -0.455 41.591 42.059 -0.021 0.000 0.910 234 L HN 0.292 nan 8.230 nan 0.000 0.437 235 R N 0.727 121.212 120.500 -0.026 0.000 2.117 235 R HA -0.114 4.195 4.340 -0.052 0.000 0.243 235 R C 0.521 176.812 176.300 -0.015 0.000 1.143 235 R CA 1.015 57.102 56.100 -0.022 0.000 0.968 235 R CB -0.164 30.120 30.300 -0.027 0.000 0.863 235 R HN 0.275 nan 8.270 nan 0.000 0.444 236 K N 2.417 122.808 120.400 -0.014 0.000 2.110 236 K HA 0.060 4.349 4.320 -0.052 0.000 0.260 236 K C -0.190 176.406 176.600 -0.007 0.000 1.126 236 K CA 0.116 56.398 56.287 -0.009 0.000 1.005 236 K CB 0.453 32.949 32.500 -0.006 0.000 1.336 236 K HN 0.034 nan 8.250 nan 0.000 0.369 237 R N 0.000 120.496 120.500 -0.007 0.000 2.786 237 R HA 0.000 4.309 4.340 -0.052 0.000 0.208 237 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 237 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 237 R HN 0.000 nan 8.270 nan 0.000 0.535