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 3puf_1_H DATA FIRST_RESID 12 DATA SEQUENCE HMRQHVFLVS EYLKDASKKM KNGLMFVKLV NPCSGEGAIY LFNMCLQQLF DATA SEQUENCE EVKVFKEKHH SWFINQSVQS GGLLHFATPV DPLFLLLHYL IKADKEGKFQ DATA SEQUENCE PLDQVVVDNV FPNCILLLKL PGLEKLLHHV TEEKGXXXXX NKKYYKYSKE DATA SEQUENCE KTLKWLEKKV NQTVAALKTN NVNVSSRVXX XXXXXXXXXX XXKEEDYIRY DATA SEQUENCE AHGLISDYIP KELSDDLSKY L 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.332 175.328 0.006 0.000 0.993 12 H CA 0.000 56.052 56.048 0.007 0.000 1.023 12 H CB 0.000 29.767 29.762 0.009 0.000 1.292 13 M N 3.229 122.830 119.600 0.002 0.000 2.018 13 M HA 0.434 4.914 4.480 -0.000 0.000 0.311 13 M C -0.028 176.259 176.300 -0.021 0.000 0.928 13 M CA -0.538 54.761 55.300 -0.002 0.000 0.911 13 M CB 1.104 33.705 32.600 0.001 0.000 1.447 13 M HN 0.723 nan 8.290 nan 0.000 0.407 14 R N 3.705 124.180 120.500 -0.042 0.000 2.347 14 R HA 0.270 4.610 4.340 -0.000 0.000 0.304 14 R C -0.670 175.498 176.300 -0.219 0.000 1.072 14 R CA -0.122 55.904 56.100 -0.123 0.000 0.980 14 R CB 0.666 30.880 30.300 -0.143 0.000 0.986 14 R HN 0.735 nan 8.270 nan 0.000 0.448 15 Q N 3.342 123.014 119.800 -0.212 0.000 2.290 15 Q HA 0.236 4.576 4.340 -0.000 0.000 0.259 15 Q C -1.216 174.618 176.000 -0.277 0.000 0.941 15 Q CA -0.804 54.889 55.803 -0.184 0.000 0.912 15 Q CB 1.787 30.483 28.738 -0.071 0.000 1.244 15 Q HN 0.623 nan 8.270 nan 0.000 0.441 16 H N 0.609 119.695 119.070 0.026 0.000 2.467 16 H HA 0.435 4.991 4.556 0.000 0.000 0.331 16 H C -0.833 174.518 175.328 0.039 0.000 1.120 16 H CA -0.776 55.310 56.048 0.063 0.000 1.270 16 H CB 2.105 31.889 29.762 0.037 0.000 1.466 16 H HN 0.494 nan 8.280 nan 0.000 0.504 17 V N 5.387 125.355 119.914 0.091 0.000 2.334 17 V HA 0.405 4.525 4.120 -0.000 0.000 0.281 17 V C -1.338 174.714 176.094 -0.071 0.000 1.016 17 V CA -0.381 61.843 62.300 -0.127 0.000 0.832 17 V CB -0.400 31.042 31.823 -0.635 0.000 0.999 17 V HN 0.568 nan 8.190 nan 0.000 0.439 18 F N 5.565 125.461 119.950 -0.089 0.000 2.492 18 F HA 0.645 5.172 4.527 -0.000 0.000 0.327 18 F C 0.048 175.763 175.800 -0.142 0.000 1.079 18 F CA -0.716 57.239 58.000 -0.074 0.000 0.967 18 F CB 2.309 41.290 39.000 -0.032 0.000 1.169 18 F HN 0.305 nan 8.300 nan 0.000 0.472 19 L N 4.506 125.723 121.223 -0.008 0.000 2.408 19 L HA 0.443 4.783 4.340 -0.000 0.000 0.257 19 L C -0.565 176.358 176.870 0.089 0.000 1.053 19 L CA -0.416 54.400 54.840 -0.041 0.000 0.922 19 L CB 1.087 43.015 42.059 -0.218 0.000 1.261 19 L HN 0.360 nan 8.230 nan 0.000 0.458 20 V N 1.091 121.050 119.914 0.074 0.000 3.211 20 V HA 0.440 4.560 4.120 -0.000 0.000 0.319 20 V C 0.608 176.687 176.094 -0.025 0.000 1.096 20 V CA -0.277 62.026 62.300 0.005 0.000 1.029 20 V CB 2.522 34.308 31.823 -0.060 0.000 1.137 20 V HN 0.683 nan 8.190 nan 0.000 0.453 21 S N 1.545 117.193 115.700 -0.088 0.000 2.560 21 S HA 0.044 4.514 4.470 -0.000 0.000 0.284 21 S C 1.094 175.675 174.600 -0.032 0.000 1.327 21 S CA 0.173 58.350 58.200 -0.039 0.000 1.055 21 S CB 0.771 63.945 63.200 -0.042 0.000 0.868 21 S HN 0.854 nan 8.310 nan 0.000 0.506 22 E N 1.606 121.804 120.200 -0.003 0.000 2.097 22 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 22 E C 1.246 177.837 176.600 -0.014 0.000 1.000 22 E CA 1.737 58.135 56.400 -0.004 0.000 0.804 22 E CB -0.146 29.559 29.700 0.009 0.000 0.740 22 E HN 0.886 nan 8.360 nan 0.000 0.454 23 Y N 0.379 120.673 120.300 -0.011 0.000 2.718 23 Y HA 0.351 4.901 4.550 -0.000 0.000 0.322 23 Y C 1.359 177.242 175.900 -0.029 0.000 1.122 23 Y CA 0.045 58.137 58.100 -0.014 0.000 1.348 23 Y CB -0.537 37.923 38.460 -0.000 0.000 1.174 23 Y HN 0.083 nan 8.280 nan 0.000 0.523 24 L N 0.606 121.796 121.223 -0.054 0.000 2.217 24 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 24 L C 2.580 179.406 176.870 -0.074 0.000 1.107 24 L CA 2.194 56.983 54.840 -0.086 0.000 0.783 24 L CB -0.119 41.855 42.059 -0.141 0.000 0.919 24 L HN 0.540 nan 8.230 nan 0.000 0.442 25 K N -1.908 118.458 120.400 -0.056 0.000 2.283 25 K HA -0.095 4.225 4.320 -0.000 0.000 0.202 25 K C 0.790 177.367 176.600 -0.039 0.000 1.048 25 K CA 1.494 57.753 56.287 -0.047 0.000 0.948 25 K CB -0.255 32.222 32.500 -0.037 0.000 0.742 25 K HN 0.308 nan 8.250 nan 0.000 0.458 26 D N 0.846 121.226 120.400 -0.033 0.000 2.389 26 D HA 0.119 4.759 4.640 -0.000 0.000 0.206 26 D C 1.775 178.058 176.300 -0.028 0.000 1.055 26 D CA 0.540 54.525 54.000 -0.026 0.000 0.856 26 D CB 0.466 41.256 40.800 -0.018 0.000 0.957 26 D HN 0.316 nan 8.370 nan 0.000 0.509 27 A N 1.078 123.877 122.820 -0.035 0.000 1.865 27 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 27 A C 1.840 179.397 177.584 -0.046 0.000 1.191 27 A CA 1.248 53.263 52.037 -0.037 0.000 0.623 27 A CB -0.444 18.530 19.000 -0.043 0.000 0.826 27 A HN 0.165 nan 8.150 nan 0.000 0.444 28 S N -0.612 115.056 115.700 -0.052 0.000 4.183 28 S HA 0.235 4.705 4.470 -0.000 0.000 0.195 28 S C 0.991 175.569 174.600 -0.037 0.000 1.421 28 S CA -0.027 58.142 58.200 -0.051 0.000 0.920 28 S CB -0.317 62.849 63.200 -0.056 0.000 1.525 28 S HN 0.427 nan 8.310 nan 0.000 0.447 29 K N 2.183 122.564 120.400 -0.033 0.000 2.076 29 K HA 0.075 4.395 4.320 -0.000 0.000 0.204 29 K C 2.463 179.050 176.600 -0.022 0.000 1.051 29 K CA 1.527 57.800 56.287 -0.025 0.000 0.949 29 K CB -0.254 32.234 32.500 -0.021 0.000 0.726 29 K HN 0.438 nan 8.250 nan 0.000 0.443 30 K N 1.017 121.403 120.400 -0.024 0.000 2.217 30 K HA 0.081 4.401 4.320 -0.000 0.000 0.202 30 K C 1.138 177.727 176.600 -0.017 0.000 1.051 30 K CA 1.630 57.905 56.287 -0.020 0.000 0.952 30 K CB -0.725 31.763 32.500 -0.021 0.000 0.736 30 K HN 0.519 nan 8.250 nan 0.000 0.453 31 M N -2.835 116.752 119.600 -0.020 0.000 2.618 31 M HA 0.419 4.899 4.480 -0.000 0.000 0.281 31 M C -1.479 174.811 176.300 -0.017 0.000 1.267 31 M CA -0.808 54.482 55.300 -0.016 0.000 0.845 31 M CB 2.263 34.856 32.600 -0.012 0.000 1.732 31 M HN -0.256 nan 8.290 nan 0.000 0.461 32 K N 2.683 123.075 120.400 -0.013 0.000 2.294 32 K HA 0.222 4.542 4.320 -0.000 0.000 0.288 32 K C -0.592 176.000 176.600 -0.013 0.000 1.072 32 K CA -0.086 56.194 56.287 -0.013 0.000 0.960 32 K CB -1.480 31.015 32.500 -0.008 0.000 1.043 32 K HN 0.894 nan 8.250 nan 0.000 0.455 33 N N 1.029 119.717 118.700 -0.020 0.000 2.522 33 N HA -0.139 4.601 4.740 -0.000 0.000 0.281 33 N C 0.593 176.088 175.510 -0.024 0.000 1.267 33 N CA 0.795 53.830 53.050 -0.024 0.000 0.675 33 N CB -1.140 37.337 38.487 -0.016 0.000 0.890 33 N HN 0.794 nan 8.380 nan 0.000 0.542 34 G N -0.115 108.662 108.800 -0.039 0.000 2.887 34 G HA2 0.135 4.095 3.960 -0.000 0.000 0.211 34 G HA3 0.135 4.095 3.960 -0.000 0.000 0.211 34 G C 0.576 175.438 174.900 -0.064 0.000 1.152 34 G CA 0.079 45.153 45.100 -0.043 0.000 0.769 34 G HN 0.349 nan 8.290 nan 0.000 0.541 35 L N 1.721 122.894 121.223 -0.084 0.000 2.305 35 L HA 0.637 4.977 4.340 -0.000 0.000 0.281 35 L C 0.270 177.068 176.870 -0.119 0.000 1.085 35 L CA 0.049 54.810 54.840 -0.131 0.000 0.813 35 L CB 0.696 42.651 42.059 -0.173 0.000 1.157 35 L HN 0.365 nan 8.230 nan 0.000 0.436 36 M N 1.993 121.511 119.600 -0.137 0.000 2.520 36 M HA 0.523 5.003 4.480 -0.000 0.000 0.280 36 M C -1.810 174.380 176.300 -0.185 0.000 1.232 36 M CA -0.704 54.542 55.300 -0.089 0.000 0.892 36 M CB 2.395 35.025 32.600 0.050 0.000 1.728 36 M HN 0.079 nan 8.290 nan 0.000 0.475 37 F N 2.242 122.214 119.950 0.037 0.000 2.410 37 F HA 0.640 5.167 4.527 -0.000 0.000 0.349 37 F C 0.159 176.012 175.800 0.089 0.000 1.117 37 F CA -0.481 57.553 58.000 0.057 0.000 1.104 37 F CB 1.802 40.794 39.000 -0.013 0.000 1.122 37 F HN 0.491 nan 8.300 nan 0.000 0.483 38 V N 0.902 120.985 119.914 0.282 0.000 2.769 38 V HA 0.569 4.689 4.120 -0.000 0.000 0.312 38 V C -0.724 175.513 176.094 0.238 0.000 1.061 38 V CA -1.300 61.122 62.300 0.204 0.000 0.931 38 V CB 1.834 33.723 31.823 0.110 0.000 1.010 38 V HN 0.708 nan 8.190 nan 0.000 0.433 39 K N 3.405 123.921 120.400 0.193 0.000 2.268 39 K HA 0.687 5.007 4.320 -0.000 0.000 0.276 39 K C -1.216 175.478 176.600 0.157 0.000 1.080 39 K CA -0.464 55.949 56.287 0.209 0.000 0.910 39 K CB 0.687 33.331 32.500 0.241 0.000 1.163 39 K HN 0.819 nan 8.250 nan 0.000 0.465 40 L N 2.712 123.974 121.223 0.064 0.000 2.235 40 L HA 0.501 4.841 4.340 -0.000 0.000 0.260 40 L C -0.158 176.416 176.870 -0.493 0.000 1.025 40 L CA -1.352 53.376 54.840 -0.186 0.000 0.836 40 L CB 1.659 43.507 42.059 -0.350 0.000 1.395 40 L HN 0.261 nan 8.230 nan 0.000 0.443 41 V N 0.827 120.370 119.914 -0.619 0.000 2.953 41 V HA 0.214 4.334 4.120 -0.000 0.000 0.304 41 V C -0.255 175.632 176.094 -0.345 0.000 1.073 41 V CA -0.339 61.520 62.300 -0.735 0.000 1.064 41 V CB 1.526 32.874 31.823 -0.791 0.000 1.047 41 V HN 0.728 nan 8.190 nan 0.000 0.478 42 N N 4.914 123.439 118.700 -0.291 0.000 2.422 42 N HA 0.412 5.152 4.740 -0.000 0.000 0.266 42 N C -1.999 173.405 175.510 -0.177 0.000 1.007 42 N CA -2.024 50.946 53.050 -0.133 0.000 0.941 42 N CB 1.885 40.300 38.487 -0.121 0.000 1.115 42 N HN 0.298 nan 8.380 nan 0.000 0.492 43 P HA -0.093 nan 4.420 nan 0.000 0.218 43 P C 1.339 178.692 177.300 0.087 0.000 1.148 43 P CA 0.934 64.047 63.100 0.022 0.000 0.822 43 P CB 0.154 31.934 31.700 0.133 0.000 0.784 44 C N -1.781 117.513 119.300 -0.010 0.000 2.522 44 C HA 0.065 4.525 4.460 -0.000 0.000 0.280 44 C C 2.788 177.767 174.990 -0.019 0.000 1.303 44 C CA 0.983 59.986 59.018 -0.024 0.000 1.709 44 C CB -1.403 26.283 27.740 -0.090 0.000 2.071 44 C HN 0.249 nan 8.230 nan 0.000 0.492 45 S N 0.365 116.038 115.700 -0.044 0.000 2.470 45 S HA 0.342 4.812 4.470 -0.000 0.000 0.225 45 S C 1.874 176.478 174.600 0.006 0.000 1.006 45 S CA 1.351 59.533 58.200 -0.030 0.000 0.934 45 S CB -0.903 62.265 63.200 -0.053 0.000 0.778 45 S HN 1.932 nan 8.310 nan 0.000 0.517 46 G N 1.842 110.650 108.800 0.013 0.000 2.184 46 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.264 46 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.264 46 G C -0.125 174.804 174.900 0.048 0.000 0.975 46 G CA 0.513 45.659 45.100 0.077 0.000 0.642 46 G HN 0.928 nan 8.290 nan 0.000 0.536 47 E N 0.008 120.205 120.200 -0.005 0.000 2.250 47 E HA 0.602 4.952 4.350 -0.000 0.000 0.265 47 E C 0.811 177.353 176.600 -0.096 0.000 1.033 47 E CA -0.616 55.807 56.400 0.040 0.000 0.888 47 E CB 0.875 30.600 29.700 0.042 0.000 1.151 47 E HN 0.610 nan 8.360 nan 0.000 0.412 48 G N -0.044 108.772 108.800 0.026 0.000 2.340 48 G HA2 0.393 4.353 3.960 -0.000 0.000 0.245 48 G HA3 0.393 4.353 3.960 -0.000 0.000 0.245 48 G C -0.682 174.181 174.900 -0.062 0.000 1.294 48 G CA 0.076 45.121 45.100 -0.091 0.000 0.896 48 G HN 0.613 nan 8.290 nan 0.000 0.522 49 A N 2.606 125.382 122.820 -0.073 0.000 2.455 49 A HA 0.665 4.985 4.320 -0.000 0.000 0.300 49 A C -0.256 177.344 177.584 0.028 0.000 1.040 49 A CA -0.700 51.310 52.037 -0.046 0.000 0.697 49 A CB 1.186 20.123 19.000 -0.105 0.000 1.265 49 A HN 0.680 nan 8.150 nan 0.000 0.407 50 I N 1.892 122.449 120.570 -0.022 0.000 2.474 50 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 50 I C -0.855 175.264 176.117 0.003 0.000 1.048 50 I CA 0.189 61.548 61.300 0.099 0.000 1.383 50 I CB 0.573 38.646 38.000 0.122 0.000 1.412 50 I HN 0.658 nan 8.210 nan 0.000 0.531 51 Y N 5.366 125.800 120.300 0.224 0.000 2.545 51 Y HA 0.478 5.028 4.550 0.000 0.000 0.348 51 Y C -0.582 175.454 175.900 0.227 0.000 1.002 51 Y CA -1.010 57.229 58.100 0.232 0.000 1.039 51 Y CB 1.958 40.513 38.460 0.159 0.000 1.271 51 Y HN 0.316 nan 8.280 nan 0.000 0.467 52 L N 3.721 125.147 121.223 0.337 0.000 2.265 52 L HA 0.528 4.868 4.340 -0.000 0.000 0.289 52 L C -1.690 175.354 176.870 0.290 0.000 1.033 52 L CA -0.480 54.366 54.840 0.010 0.000 0.814 52 L CB 0.176 42.081 42.059 -0.258 0.000 1.203 52 L HN 0.521 nan 8.230 nan 0.000 0.423 53 F N 5.024 124.985 119.950 0.019 0.000 2.495 53 F HA 0.455 4.982 4.527 -0.000 0.000 0.327 53 F C -0.143 175.668 175.800 0.019 0.000 1.103 53 F CA -0.568 57.467 58.000 0.058 0.000 0.949 53 F CB 1.333 40.344 39.000 0.019 0.000 1.142 53 F HN 0.633 nan 8.300 nan 0.000 0.457 54 N N 5.320 123.609 118.700 -0.685 0.000 2.485 54 N HA 0.349 5.089 4.740 -0.000 0.000 0.243 54 N C 0.941 175.949 175.510 -0.835 0.000 0.987 54 N CA 0.043 52.780 53.050 -0.522 0.000 0.940 54 N CB 1.502 39.835 38.487 -0.256 0.000 1.122 54 N HN 0.873 nan 8.380 nan 0.000 0.509 55 M N 1.551 120.905 119.600 -0.412 0.000 2.358 55 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 55 M C 2.084 178.308 176.300 -0.126 0.000 1.064 55 M CA 1.327 56.543 55.300 -0.140 0.000 1.093 55 M CB -1.529 31.121 32.600 0.083 0.000 1.401 55 M HN 0.783 nan 8.290 nan 0.000 0.440 56 C N -0.688 118.522 119.300 -0.150 0.000 2.518 56 C HA 0.163 4.623 4.460 -0.000 0.000 0.279 56 C C 2.503 177.429 174.990 -0.107 0.000 1.279 56 C CA 1.018 59.978 59.018 -0.097 0.000 1.703 56 C CB -0.969 26.725 27.740 -0.076 0.000 2.072 56 C HN 0.759 nan 8.230 nan 0.000 0.487 57 L N -0.140 120.993 121.223 -0.149 0.000 2.585 57 L HA 0.115 4.455 4.340 -0.000 0.000 0.226 57 L C 0.504 177.277 176.870 -0.162 0.000 1.113 57 L CA 0.335 55.100 54.840 -0.125 0.000 0.876 57 L CB -0.345 41.658 42.059 -0.093 0.000 1.072 57 L HN 0.306 nan 8.230 nan 0.000 0.468 58 Q N 0.910 120.540 119.800 -0.283 0.000 2.463 58 Q HA -0.231 4.109 4.340 -0.000 0.000 0.299 58 Q C -0.255 175.609 176.000 -0.228 0.000 1.353 58 Q CA 0.732 56.374 55.803 -0.268 0.000 0.828 58 Q CB -1.450 27.289 28.738 0.001 0.000 1.157 58 Q HN 0.426 nan 8.270 nan 0.000 0.436 59 Q N 0.062 119.626 119.800 -0.392 0.000 2.348 59 Q HA 0.605 4.945 4.340 -0.000 0.000 0.265 59 Q C -1.132 174.666 176.000 -0.336 0.000 0.998 59 Q CA -0.666 54.932 55.803 -0.343 0.000 0.831 59 Q CB 1.203 29.743 28.738 -0.331 0.000 1.251 59 Q HN 0.342 nan 8.270 nan 0.000 0.456 60 L N 3.914 125.022 121.223 -0.191 0.000 2.289 60 L HA 0.559 4.899 4.340 -0.000 0.000 0.285 60 L C -1.606 175.171 176.870 -0.156 0.000 1.049 60 L CA 0.203 55.076 54.840 0.055 0.000 0.804 60 L CB 0.402 42.547 42.059 0.144 0.000 1.195 60 L HN 0.486 nan 8.230 nan 0.000 0.428 61 F N 2.594 122.695 119.950 0.252 0.000 2.520 61 F HA 0.439 4.966 4.527 0.000 0.000 0.322 61 F C -0.023 175.963 175.800 0.311 0.000 1.103 61 F CA -0.753 57.385 58.000 0.229 0.000 0.926 61 F CB 1.644 40.727 39.000 0.139 0.000 1.154 61 F HN 0.519 nan 8.300 nan 0.000 0.453 62 E N 1.337 121.776 120.200 0.399 0.000 2.266 62 E HA 0.597 4.947 4.350 -0.000 0.000 0.277 62 E C -1.459 175.223 176.600 0.138 0.000 1.018 62 E CA -0.803 55.657 56.400 0.099 0.000 0.840 62 E CB 1.885 31.623 29.700 0.063 0.000 1.082 62 E HN 0.339 nan 8.360 nan 0.000 0.395 63 V N 3.336 123.268 119.914 0.029 0.000 2.347 63 V HA 0.286 4.406 4.120 -0.000 0.000 0.280 63 V C -0.078 176.079 176.094 0.105 0.000 1.021 63 V CA -0.655 61.758 62.300 0.188 0.000 0.847 63 V CB 0.799 32.816 31.823 0.324 0.000 0.990 63 V HN 0.632 nan 8.190 nan 0.000 0.444 64 K N 3.093 123.597 120.400 0.172 0.000 2.270 64 K HA 0.710 5.029 4.320 -0.000 0.000 0.255 64 K C -1.307 175.411 176.600 0.196 0.000 0.936 64 K CA -0.739 55.627 56.287 0.131 0.000 0.809 64 K CB 2.776 35.329 32.500 0.088 0.000 1.131 64 K HN 0.445 nan 8.250 nan 0.000 0.427 65 V N 5.375 125.342 119.914 0.089 0.000 2.378 65 V HA 0.341 4.461 4.120 -0.000 0.000 0.288 65 V C -1.074 175.038 176.094 0.030 0.000 1.016 65 V CA -0.802 61.483 62.300 -0.025 0.000 0.840 65 V CB 0.620 32.300 31.823 -0.238 0.000 0.994 65 V HN 0.662 nan 8.190 nan 0.000 0.431 66 F N 7.959 127.927 119.950 0.030 0.000 2.506 66 F HA 0.521 5.048 4.527 -0.000 0.000 0.371 66 F C -0.034 175.720 175.800 -0.076 0.000 1.078 66 F CA 0.227 58.247 58.000 0.032 0.000 1.195 66 F CB 0.249 39.355 39.000 0.176 0.000 1.099 66 F HN 0.483 nan 8.300 nan 0.000 0.548 67 K N 6.537 126.398 120.400 -0.898 0.000 2.565 67 K HA 0.249 4.569 4.320 -0.000 0.000 0.249 67 K C -1.717 174.427 176.600 -0.760 0.000 0.958 67 K CA -0.469 55.347 56.287 -0.785 0.000 0.806 67 K CB 1.721 33.997 32.500 -0.374 0.000 1.194 67 K HN 0.927 nan 8.250 nan 0.000 0.434 68 E N 3.589 123.352 120.200 -0.728 0.000 2.314 68 E HA 0.262 4.612 4.350 -0.000 0.000 0.272 68 E C -1.135 175.408 176.600 -0.096 0.000 0.884 68 E CA -0.670 55.538 56.400 -0.319 0.000 0.753 68 E CB 1.827 31.421 29.700 -0.177 0.000 1.213 68 E HN 0.358 nan 8.360 nan 0.000 0.432 69 K N 2.054 122.383 120.400 -0.118 0.000 2.355 69 K HA 0.060 4.380 4.320 -0.000 0.000 0.270 69 K C -0.809 175.647 176.600 -0.240 0.000 1.003 69 K CA 0.111 56.233 56.287 -0.274 0.000 0.957 69 K CB 0.234 32.476 32.500 -0.429 0.000 0.939 69 K HN 0.576 nan 8.250 nan 0.000 0.482 70 H N 1.742 120.732 119.070 -0.132 0.000 2.882 70 H HA -0.171 4.385 4.556 -0.000 0.000 0.340 70 H C -0.695 174.322 175.328 -0.519 0.000 1.195 70 H CA 0.558 56.452 56.048 -0.256 0.000 1.152 70 H CB -1.645 27.968 29.762 -0.248 0.000 1.590 70 H HN 0.594 nan 8.280 nan 0.000 0.421 71 H N -0.544 118.467 119.070 -0.098 0.000 3.016 71 H HA 0.654 5.210 4.556 -0.000 0.000 0.362 71 H C -0.284 174.904 175.328 -0.234 0.000 1.233 71 H CA -0.435 55.496 56.048 -0.194 0.000 1.124 71 H CB 2.605 32.227 29.762 -0.235 0.000 1.850 71 H HN 0.289 nan 8.280 nan 0.000 0.549 72 S N 0.303 115.880 115.700 -0.205 0.000 2.552 72 S HA 0.253 4.723 4.470 -0.000 0.000 0.272 72 S C -1.499 172.921 174.600 -0.299 0.000 1.150 72 S CA -0.900 57.178 58.200 -0.203 0.000 0.849 72 S CB 1.631 64.754 63.200 -0.127 0.000 1.113 72 S HN 0.450 nan 8.310 nan 0.000 0.458 73 W N 1.281 122.582 121.300 0.003 0.000 2.578 73 W HA 0.695 5.355 4.660 -0.000 0.000 0.346 73 W C -0.763 175.872 176.519 0.192 0.000 1.075 73 W CA -0.581 56.790 57.345 0.043 0.000 1.233 73 W CB 0.802 30.299 29.460 0.062 0.000 1.358 73 W HN 0.432 nan 8.180 nan 0.000 0.574 74 F N 3.364 123.522 119.950 0.347 0.000 2.564 74 F HA 0.379 4.906 4.527 0.000 0.000 0.368 74 F C -0.435 175.460 175.800 0.158 0.000 1.127 74 F CA -1.887 56.227 58.000 0.189 0.000 1.170 74 F CB 0.073 39.154 39.000 0.134 0.000 1.397 74 F HN 0.018 nan 8.300 nan 0.000 0.493 75 I N 4.619 125.345 120.570 0.261 0.000 2.269 75 I HA 0.173 4.343 4.170 -0.000 0.000 0.293 75 I C 0.736 176.887 176.117 0.057 0.000 1.106 75 I CA 0.284 61.646 61.300 0.103 0.000 1.248 75 I CB -0.365 37.645 38.000 0.017 0.000 1.444 75 I HN 0.452 nan 8.210 nan 0.000 0.497 76 N N 4.049 122.778 118.700 0.047 0.000 1.424 76 N HA -0.278 4.462 4.740 -0.000 0.000 0.147 76 N C 0.401 175.888 175.510 -0.039 0.000 0.709 76 N CA 1.288 54.342 53.050 0.006 0.000 1.052 76 N CB -0.499 37.985 38.487 -0.004 0.000 1.281 76 N HN 0.575 nan 8.380 nan 0.000 0.478 77 Q N 1.457 121.226 119.800 -0.051 0.000 2.375 77 Q HA 0.347 4.687 4.340 -0.000 0.000 0.316 77 Q C -0.213 175.738 176.000 -0.082 0.000 0.927 77 Q CA 0.036 55.785 55.803 -0.090 0.000 1.029 77 Q CB -0.006 28.691 28.738 -0.067 0.000 1.202 77 Q HN 0.551 nan 8.270 nan 0.000 0.431 78 S N -2.058 113.606 115.700 -0.061 0.000 2.588 78 S HA 0.667 5.137 4.470 -0.000 0.000 0.275 78 S C -0.996 173.647 174.600 0.072 0.000 1.130 78 S CA -0.877 57.319 58.200 -0.006 0.000 0.855 78 S CB 2.524 65.736 63.200 0.020 0.000 1.116 78 S HN 0.016 nan 8.310 nan 0.000 0.472 79 V N 1.565 121.558 119.914 0.131 0.000 2.483 79 V HA 0.675 4.795 4.120 -0.000 0.000 0.297 79 V C -1.349 174.871 176.094 0.211 0.000 1.027 79 V CA -0.295 62.175 62.300 0.283 0.000 0.855 79 V CB 1.599 33.626 31.823 0.340 0.000 0.995 79 V HN 1.034 nan 8.190 nan 0.000 0.424 80 Q N 4.146 124.102 119.800 0.260 0.000 2.368 80 Q HA 0.398 4.738 4.340 -0.000 0.000 0.256 80 Q C 1.074 177.178 176.000 0.174 0.000 0.980 80 Q CA 0.979 56.907 55.803 0.208 0.000 0.887 80 Q CB 1.629 30.522 28.738 0.258 0.000 1.221 80 Q HN 0.917 nan 8.270 nan 0.000 0.458 81 S N 2.771 118.533 115.700 0.103 0.000 2.390 81 S HA -0.256 4.214 4.470 -0.000 0.000 0.234 81 S C 1.421 176.042 174.600 0.036 0.000 1.063 81 S CA 2.251 60.486 58.200 0.058 0.000 1.108 81 S CB -0.542 62.681 63.200 0.038 0.000 0.975 81 S HN 0.879 nan 8.310 nan 0.000 0.442 82 G N -0.602 108.231 108.800 0.053 0.000 2.524 82 G HA2 0.246 4.206 3.960 -0.000 0.000 0.215 82 G HA3 0.246 4.206 3.960 -0.000 0.000 0.215 82 G C 1.270 176.149 174.900 -0.036 0.000 1.239 82 G CA 0.710 45.822 45.100 0.019 0.000 0.798 82 G HN 1.587 nan 8.290 nan 0.000 0.557 83 G N -1.092 107.682 108.800 -0.043 0.000 2.176 83 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.232 83 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.232 83 G C 0.445 175.236 174.900 -0.181 0.000 0.986 83 G CA 0.226 45.071 45.100 -0.425 0.000 0.643 83 G HN 1.169 nan 8.290 nan 0.000 0.522 84 L N -0.380 120.879 121.223 0.060 0.000 2.410 84 L HA 0.799 5.139 4.340 -0.000 0.000 0.273 84 L C 0.355 177.354 176.870 0.216 0.000 1.152 84 L CA -0.926 53.924 54.840 0.016 0.000 0.855 84 L CB 0.785 42.745 42.059 -0.164 0.000 1.129 84 L HN 0.092 nan 8.230 nan 0.000 0.463 85 L N 3.946 125.296 121.223 0.212 0.000 2.298 85 L HA 0.472 4.812 4.340 -0.000 0.000 0.284 85 L C -0.186 176.516 176.870 -0.280 0.000 1.013 85 L CA 0.044 54.939 54.840 0.090 0.000 0.824 85 L CB 0.488 42.708 42.059 0.268 0.000 1.221 85 L HN 0.517 nan 8.230 nan 0.000 0.418 86 H N 4.829 123.632 119.070 -0.444 0.000 2.511 86 H HA 0.363 4.919 4.556 -0.000 0.000 0.346 86 H C -1.183 173.738 175.328 -0.679 0.000 1.128 86 H CA 0.203 55.860 56.048 -0.651 0.000 1.342 86 H CB 1.027 29.851 29.762 -1.565 0.000 1.470 86 H HN 0.479 nan 8.280 nan 0.000 0.546 87 F N -0.081 119.866 119.950 -0.006 0.000 2.547 87 F HA 0.420 4.947 4.527 0.000 0.000 0.316 87 F C -0.141 175.783 175.800 0.206 0.000 1.121 87 F CA -0.835 57.228 58.000 0.106 0.000 0.911 87 F CB 1.786 40.834 39.000 0.080 0.000 1.179 87 F HN 0.543 nan 8.300 nan 0.000 0.443 88 A N 2.372 125.430 122.820 0.396 0.000 2.508 88 A HA 0.610 4.930 4.320 -0.000 0.000 0.336 88 A C -0.157 177.576 177.584 0.247 0.000 1.360 88 A CA -0.526 51.697 52.037 0.310 0.000 0.841 88 A CB -0.099 19.019 19.000 0.197 0.000 1.136 88 A HN 0.693 nan 8.150 nan 0.000 0.489 89 T N -0.078 114.686 114.554 0.350 0.000 2.943 89 T HA 0.740 5.090 4.350 -0.000 0.000 0.284 89 T C -2.965 172.045 174.700 0.517 0.000 1.015 89 T CA -2.356 59.966 62.100 0.369 0.000 1.042 89 T CB 1.337 70.348 68.868 0.239 0.000 1.055 89 T HN 0.231 nan 8.240 nan 0.000 0.500 90 P HA 0.401 nan 4.420 nan 0.000 0.271 90 P C -0.999 176.358 177.300 0.095 0.000 1.218 90 P CA -0.560 62.617 63.100 0.128 0.000 0.780 90 P CB 0.750 32.476 31.700 0.043 0.000 0.901 91 V N 2.490 122.430 119.914 0.044 0.000 2.656 91 V HA 0.249 4.369 4.120 -0.000 0.000 0.307 91 V C -0.685 175.475 176.094 0.110 0.000 1.051 91 V CA -0.841 61.533 62.300 0.123 0.000 0.893 91 V CB 1.828 33.814 31.823 0.271 0.000 0.999 91 V HN 0.442 nan 8.190 nan 0.000 0.426 92 D N 8.220 128.733 120.400 0.188 0.000 2.363 92 D HA 0.180 4.820 4.640 -0.000 0.000 0.263 92 D C -1.464 174.958 176.300 0.204 0.000 1.258 92 D CA -1.296 52.821 54.000 0.196 0.000 0.907 92 D CB 1.952 42.919 40.800 0.279 0.000 1.107 92 D HN 0.429 nan 8.370 nan 0.000 0.495 93 P HA -0.102 nan 4.420 nan 0.000 0.233 93 P C 1.576 178.864 177.300 -0.021 0.000 1.167 93 P CA -0.040 63.078 63.100 0.030 0.000 0.770 93 P CB 0.520 32.207 31.700 -0.020 0.000 0.837 94 L N -1.166 119.984 121.223 -0.121 0.000 2.141 94 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 94 L C 2.238 178.973 176.870 -0.226 0.000 1.094 94 L CA 1.568 56.207 54.840 -0.335 0.000 0.763 94 L CB -1.446 40.165 42.059 -0.746 0.000 0.908 94 L HN -0.190 nan 8.230 nan 0.000 0.437 95 F N -1.079 118.914 119.950 0.071 0.000 2.102 95 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 95 F C 2.206 178.065 175.800 0.098 0.000 1.105 95 F CA 1.310 59.404 58.000 0.157 0.000 1.239 95 F CB -0.807 38.332 39.000 0.232 0.000 0.991 95 F HN -0.001 nan 8.300 nan 0.000 0.474 96 L N -0.751 120.617 121.223 0.242 0.000 2.141 96 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 96 L C 2.264 179.256 176.870 0.202 0.000 1.094 96 L CA 1.112 56.041 54.840 0.148 0.000 0.763 96 L CB -0.728 41.355 42.059 0.039 0.000 0.908 96 L HN 0.106 nan 8.230 nan 0.000 0.437 97 L N -1.347 119.941 121.223 0.109 0.000 2.056 97 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 97 L C 2.413 179.342 176.870 0.099 0.000 1.078 97 L CA 1.061 55.951 54.840 0.082 0.000 0.749 97 L CB -0.482 41.536 42.059 -0.068 0.000 0.901 97 L HN 0.221 nan 8.230 nan 0.000 0.433 98 L N -0.874 120.380 121.223 0.051 0.000 2.079 98 L HA -0.292 4.048 4.340 -0.000 0.000 0.210 98 L C 2.796 179.661 176.870 -0.008 0.000 1.081 98 L CA 1.250 56.106 54.840 0.026 0.000 0.752 98 L CB -0.766 41.335 42.059 0.069 0.000 0.896 98 L HN 0.409 nan 8.230 nan 0.000 0.433 99 H N -0.552 118.478 119.070 -0.067 0.000 2.319 99 H HA -0.241 4.315 4.556 0.000 0.000 0.299 99 H C 2.178 177.335 175.328 -0.284 0.000 1.092 99 H CA 2.352 58.277 56.048 -0.205 0.000 1.302 99 H CB -0.120 29.465 29.762 -0.294 0.000 1.373 99 H HN 0.319 nan 8.280 nan 0.000 0.497 100 Y N 0.434 120.766 120.300 0.053 0.000 2.314 100 Y HA -0.076 4.474 4.550 -0.000 0.000 0.293 100 Y C 2.934 178.786 175.900 -0.080 0.000 1.129 100 Y CA 0.680 58.776 58.100 -0.007 0.000 1.201 100 Y CB -0.209 38.271 38.460 0.033 0.000 0.999 100 Y HN 0.099 nan 8.280 nan 0.000 0.541 101 L N -0.927 120.316 121.223 0.033 0.000 2.109 101 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 101 L C 1.997 178.764 176.870 -0.173 0.000 1.086 101 L CA 1.055 55.885 54.840 -0.016 0.000 0.760 101 L CB -0.411 41.678 42.059 0.051 0.000 0.910 101 L HN 0.205 nan 8.230 nan 0.000 0.437 102 I N -0.396 119.950 120.570 -0.373 0.000 2.353 102 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 102 I C 2.605 178.555 176.117 -0.278 0.000 1.119 102 I CA 1.110 62.108 61.300 -0.504 0.000 1.417 102 I CB -0.211 37.462 38.000 -0.546 0.000 1.078 102 I HN 0.165 nan 8.210 nan 0.000 0.421 103 K N 1.185 121.432 120.400 -0.256 0.000 2.097 103 K HA -0.140 4.179 4.320 -0.000 0.000 0.206 103 K C 1.980 178.529 176.600 -0.085 0.000 1.049 103 K CA 1.439 57.611 56.287 -0.193 0.000 0.933 103 K CB -0.046 32.310 32.500 -0.240 0.000 0.717 103 K HN 0.325 nan 8.250 nan 0.000 0.442 104 A N 0.319 123.110 122.820 -0.048 0.000 2.208 104 A HA -0.053 4.267 4.320 -0.000 0.000 0.209 104 A C 1.282 178.860 177.584 -0.009 0.000 1.161 104 A CA 0.932 52.968 52.037 -0.003 0.000 0.782 104 A CB -0.060 18.959 19.000 0.031 0.000 0.816 104 A HN 0.266 nan 8.150 nan 0.000 0.477 105 D N -0.132 120.250 120.400 -0.029 0.000 2.348 105 D HA 0.043 4.683 4.640 -0.000 0.000 0.216 105 D C 2.051 178.349 176.300 -0.003 0.000 0.970 105 D CA 1.293 55.293 54.000 -0.000 0.000 0.889 105 D CB 0.002 40.823 40.800 0.034 0.000 0.912 105 D HN 0.440 nan 8.370 nan 0.000 0.524 106 K N 0.566 120.958 120.400 -0.014 0.000 2.574 106 K HA -0.039 4.281 4.320 -0.000 0.000 0.193 106 K C 0.402 177.004 176.600 0.002 0.000 1.035 106 K CA 0.813 57.096 56.287 -0.007 0.000 0.982 106 K CB -0.411 32.080 32.500 -0.015 0.000 0.795 106 K HN 0.216 nan 8.250 nan 0.000 0.491 107 E N -0.889 119.314 120.200 0.004 0.000 2.218 107 E HA 0.351 4.701 4.350 -0.000 0.000 0.263 107 E C 0.879 177.482 176.600 0.005 0.000 0.879 107 E CA -0.347 56.059 56.400 0.011 0.000 0.762 107 E CB 1.358 31.069 29.700 0.018 0.000 1.166 107 E HN 0.095 nan 8.360 nan 0.000 0.415 108 G N 3.482 112.289 108.800 0.012 0.000 2.422 108 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.218 108 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.218 108 G C 0.664 175.572 174.900 0.013 0.000 1.146 108 G CA 0.549 45.656 45.100 0.011 0.000 0.769 108 G HN 0.515 nan 8.290 nan 0.000 0.547 109 K N -0.223 120.203 120.400 0.042 0.000 2.518 109 K HA 0.061 4.381 4.320 -0.000 0.000 0.276 109 K C -1.087 175.568 176.600 0.090 0.000 0.974 109 K CA -0.249 56.092 56.287 0.090 0.000 0.986 109 K CB 0.379 32.921 32.500 0.070 0.000 0.901 109 K HN 0.019 nan 8.250 nan 0.000 0.497 110 F N 2.358 122.328 119.950 0.034 0.000 2.434 110 F HA 0.095 4.622 4.527 -0.000 0.000 0.358 110 F C 0.627 176.539 175.800 0.187 0.000 1.136 110 F CA 0.060 58.117 58.000 0.094 0.000 1.157 110 F CB 0.887 39.920 39.000 0.055 0.000 1.167 110 F HN 0.456 nan 8.300 nan 0.000 0.539 111 Q N 5.784 125.774 119.800 0.316 0.000 2.226 111 Q HA 0.376 4.716 4.340 -0.000 0.000 0.256 111 Q C -2.235 173.987 176.000 0.371 0.000 0.962 111 Q CA -2.143 53.864 55.803 0.340 0.000 0.887 111 Q CB 1.514 30.361 28.738 0.182 0.000 1.282 111 Q HN 0.274 nan 8.270 nan 0.000 0.449 112 P HA 0.056 nan 4.420 nan 0.000 0.276 112 P C 0.199 177.557 177.300 0.096 0.000 1.252 112 P CA -0.195 62.969 63.100 0.106 0.000 0.802 112 P CB 0.875 32.515 31.700 -0.099 0.000 1.035 113 L N 0.761 122.008 121.223 0.039 0.000 2.081 113 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 113 L C 1.922 178.746 176.870 -0.078 0.000 1.080 113 L CA 2.428 57.214 54.840 -0.090 0.000 0.754 113 L CB -1.136 40.802 42.059 -0.201 0.000 0.893 113 L HN 0.461 nan 8.230 nan 0.000 0.433 114 D N -1.256 119.114 120.400 -0.051 0.000 2.310 114 D HA -0.180 4.460 4.640 -0.000 0.000 0.212 114 D C 2.086 178.371 176.300 -0.024 0.000 0.965 114 D CA 1.166 55.138 54.000 -0.048 0.000 0.879 114 D CB -0.108 40.672 40.800 -0.035 0.000 0.921 114 D HN 0.399 nan 8.370 nan 0.000 0.510 115 Q N 0.424 120.229 119.800 0.008 0.000 2.373 115 Q HA 0.305 4.645 4.340 -0.000 0.000 0.210 115 Q C 2.270 178.287 176.000 0.029 0.000 0.913 115 Q CA 0.675 56.497 55.803 0.032 0.000 0.911 115 Q CB -0.501 28.280 28.738 0.073 0.000 1.040 115 Q HN 0.322 nan 8.270 nan 0.000 0.521 116 V N 0.326 120.250 119.914 0.017 0.000 2.283 116 V HA -0.055 4.065 4.120 -0.000 0.000 0.239 116 V C 1.431 177.519 176.094 -0.010 0.000 1.035 116 V CA 1.075 63.390 62.300 0.025 0.000 1.018 116 V CB 0.225 32.061 31.823 0.021 0.000 0.658 116 V HN 0.445 nan 8.190 nan 0.000 0.459 117 V N 2.648 122.476 119.914 -0.143 0.000 2.180 117 V HA 0.159 4.279 4.120 -0.000 0.000 0.238 117 V C -0.245 175.675 176.094 -0.292 0.000 1.337 117 V CA 0.328 62.391 62.300 -0.394 0.000 1.338 117 V CB -0.566 30.995 31.823 -0.437 0.000 1.431 117 V HN 0.220 nan 8.190 nan 0.000 0.498 118 V N 2.898 122.721 119.914 -0.151 0.000 2.577 118 V HA 0.599 4.719 4.120 -0.000 0.000 0.303 118 V C -0.807 175.364 176.094 0.127 0.000 1.042 118 V CA -0.543 61.744 62.300 -0.021 0.000 0.872 118 V CB 2.341 34.176 31.823 0.021 0.000 0.998 118 V HN 0.696 nan 8.190 nan 0.000 0.423 119 D N 2.657 123.128 120.400 0.118 0.000 2.891 119 D HA 0.327 4.967 4.640 -0.000 0.000 0.224 119 D C 0.204 176.561 176.300 0.094 0.000 1.321 119 D CA -0.364 53.764 54.000 0.214 0.000 0.929 119 D CB 2.012 43.057 40.800 0.409 0.000 1.551 119 D HN 0.499 nan 8.370 nan 0.000 0.574 120 N N 1.043 119.773 118.700 0.049 0.000 2.333 120 N HA -0.031 4.709 4.740 -0.000 0.000 0.178 120 N C 1.762 177.219 175.510 -0.089 0.000 1.018 120 N CA 0.557 53.598 53.050 -0.015 0.000 0.882 120 N CB 0.489 38.966 38.487 -0.016 0.000 0.984 120 N HN 0.163 nan 8.380 nan 0.000 0.434 121 V N -0.325 119.479 119.914 -0.183 0.000 2.446 121 V HA 0.039 4.159 4.120 -0.000 0.000 0.244 121 V C -0.160 175.545 176.094 -0.649 0.000 1.039 121 V CA 1.018 63.025 62.300 -0.488 0.000 1.045 121 V CB -0.367 31.030 31.823 -0.710 0.000 0.681 121 V HN 0.146 nan 8.190 nan 0.000 0.459 122 F N 0.721 120.702 119.950 0.051 0.000 2.366 122 F HA 0.441 4.968 4.527 -0.000 0.000 0.357 122 F C -2.010 173.803 175.800 0.022 0.000 1.107 122 F CA -2.520 55.506 58.000 0.043 0.000 1.208 122 F CB 0.517 39.551 39.000 0.057 0.000 1.464 122 F HN 0.066 nan 8.300 nan 0.000 0.501 123 P HA -0.035 nan 4.420 nan 0.000 0.242 123 P C 0.774 178.077 177.300 0.005 0.000 1.197 123 P CA 0.830 63.952 63.100 0.035 0.000 0.765 123 P CB 0.227 31.932 31.700 0.007 0.000 0.936 124 N N -0.523 118.191 118.700 0.024 0.000 2.398 124 N HA -0.032 4.708 4.740 -0.000 0.000 0.188 124 N C 1.291 176.720 175.510 -0.135 0.000 1.122 124 N CA 0.378 53.395 53.050 -0.054 0.000 0.866 124 N CB -0.197 38.271 38.487 -0.033 0.000 0.970 124 N HN 0.316 nan 8.380 nan 0.000 0.462 125 C N -0.104 119.128 119.300 -0.113 0.000 2.419 125 C HA 0.017 4.477 4.460 -0.000 0.000 0.281 125 C C 2.460 177.275 174.990 -0.292 0.000 1.336 125 C CA -0.291 58.590 59.018 -0.228 0.000 1.770 125 C CB -1.223 26.322 27.740 -0.325 0.000 1.929 125 C HN 0.250 nan 8.230 nan 0.000 0.509 126 I N 2.543 122.977 120.570 -0.226 0.000 2.300 126 I HA -0.219 3.951 4.170 -0.000 0.000 0.252 126 I C 3.287 179.274 176.117 -0.217 0.000 1.119 126 I CA 2.165 63.347 61.300 -0.198 0.000 1.384 126 I CB -2.020 35.899 38.000 -0.135 0.000 1.062 126 I HN 0.516 nan 8.210 nan 0.000 0.426 127 L N 0.249 121.296 121.223 -0.292 0.000 2.129 127 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 127 L C 2.639 179.322 176.870 -0.313 0.000 1.087 127 L CA 2.059 56.648 54.840 -0.419 0.000 0.757 127 L CB -1.743 39.809 42.059 -0.844 0.000 0.896 127 L HN 0.278 nan 8.230 nan 0.000 0.434 128 L N -1.403 119.655 121.223 -0.275 0.000 2.201 128 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 128 L C 2.610 179.384 176.870 -0.160 0.000 1.105 128 L CA 0.720 55.440 54.840 -0.200 0.000 0.775 128 L CB -0.378 41.552 42.059 -0.215 0.000 0.913 128 L HN 0.476 nan 8.230 nan 0.000 0.440 129 L N 0.305 121.429 121.223 -0.164 0.000 2.217 129 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 129 L C 2.875 179.691 176.870 -0.090 0.000 1.107 129 L CA 1.570 56.329 54.840 -0.136 0.000 0.783 129 L CB -0.756 41.224 42.059 -0.133 0.000 0.919 129 L HN 0.178 nan 8.230 nan 0.000 0.442 130 K N 0.165 120.528 120.400 -0.061 0.000 2.487 130 K HA 0.210 4.530 4.320 -0.000 0.000 0.192 130 K C 0.760 177.367 176.600 0.011 0.000 1.027 130 K CA 0.199 56.479 56.287 -0.012 0.000 1.054 130 K CB -1.022 31.494 32.500 0.027 0.000 0.824 130 K HN 0.212 nan 8.250 nan 0.000 0.510 131 L N 2.066 123.286 121.223 -0.004 0.000 2.525 131 L HA 0.109 4.449 4.340 -0.000 0.000 0.278 131 L C -1.999 174.858 176.870 -0.020 0.000 1.218 131 L CA -1.684 53.157 54.840 0.001 0.000 0.878 131 L CB 0.549 42.594 42.059 -0.024 0.000 1.127 131 L HN 0.226 nan 8.230 nan 0.000 0.492 132 P HA 0.139 nan 4.420 nan 0.000 0.282 132 P C 0.461 177.744 177.300 -0.028 0.000 1.262 132 P CA 0.024 63.111 63.100 -0.022 0.000 0.773 132 P CB 1.300 32.988 31.700 -0.020 0.000 0.879 133 G N 2.604 111.386 108.800 -0.028 0.000 2.221 133 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.265 133 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.265 133 G C 0.504 175.370 174.900 -0.056 0.000 1.041 133 G CA 0.243 45.325 45.100 -0.030 0.000 0.807 133 G HN 0.566 nan 8.290 nan 0.000 0.502 134 L N 0.634 121.812 121.223 -0.075 0.000 2.012 134 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 134 L C 2.868 179.647 176.870 -0.152 0.000 1.073 134 L CA 3.063 57.834 54.840 -0.115 0.000 0.748 134 L CB -0.248 41.738 42.059 -0.122 0.000 0.891 134 L HN 0.531 nan 8.230 nan 0.000 0.431 135 E N -0.250 119.867 120.200 -0.139 0.000 2.110 135 E HA -0.322 4.028 4.350 -0.000 0.000 0.193 135 E C 2.138 178.500 176.600 -0.395 0.000 0.988 135 E CA 1.608 57.902 56.400 -0.176 0.000 0.804 135 E CB -0.517 29.140 29.700 -0.071 0.000 0.745 135 E HN 0.478 nan 8.360 nan 0.000 0.458 136 K N 0.433 120.681 120.400 -0.252 0.000 2.148 136 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 136 K C 2.152 178.730 176.600 -0.036 0.000 1.050 136 K CA 0.468 56.661 56.287 -0.156 0.000 0.942 136 K CB -0.139 32.373 32.500 0.021 0.000 0.724 136 K HN 0.026 nan 8.250 nan 0.000 0.446 137 L N 0.293 121.489 121.223 -0.045 0.000 2.072 137 L HA -0.048 4.292 4.340 -0.000 0.000 0.205 137 L C 1.809 178.669 176.870 -0.017 0.000 1.079 137 L CA 1.336 56.175 54.840 -0.003 0.000 0.752 137 L CB -0.329 41.660 42.059 -0.118 0.000 0.906 137 L HN 0.154 nan 8.230 nan 0.000 0.436 138 L N -1.613 119.537 121.223 -0.122 0.000 2.265 138 L HA -0.232 4.108 4.340 -0.000 0.000 0.215 138 L C 2.215 179.104 176.870 0.031 0.000 1.117 138 L CA 0.855 55.636 54.840 -0.099 0.000 0.782 138 L CB -0.679 41.289 42.059 -0.150 0.000 0.914 138 L HN 0.398 nan 8.230 nan 0.000 0.441 139 H N -1.830 117.261 119.070 0.036 0.000 2.489 139 H HA -0.164 4.392 4.556 -0.000 0.000 0.293 139 H C 1.977 177.235 175.328 -0.117 0.000 1.066 139 H CA 1.003 57.030 56.048 -0.035 0.000 1.305 139 H CB 0.107 29.815 29.762 -0.090 0.000 1.386 139 H HN 0.448 nan 8.280 nan 0.000 0.551 140 H N -1.072 118.000 119.070 0.004 0.000 2.436 140 H HA -0.049 4.507 4.556 0.000 0.000 0.294 140 H C 2.085 177.347 175.328 -0.111 0.000 1.048 140 H CA 1.479 57.479 56.048 -0.081 0.000 1.353 140 H CB 0.485 30.051 29.762 -0.328 0.000 1.414 140 H HN 0.295 nan 8.280 nan 0.000 0.536 141 V N -3.106 116.790 119.914 -0.031 0.000 3.612 141 V HA 0.260 4.380 4.120 -0.000 0.000 0.268 141 V C 0.738 176.831 176.094 -0.002 0.000 1.365 141 V CA 0.549 62.823 62.300 -0.044 0.000 1.044 141 V CB 0.409 32.161 31.823 -0.118 0.000 0.820 141 V HN 0.309 nan 8.190 nan 0.000 0.444 142 T N -1.085 113.505 114.554 0.059 0.000 2.930 142 T HA 0.680 5.030 4.350 -0.000 0.000 0.290 142 T C -0.762 174.030 174.700 0.154 0.000 1.052 142 T CA -0.533 61.637 62.100 0.117 0.000 1.017 142 T CB 2.436 71.442 68.868 0.230 0.000 1.137 142 T HN 0.415 nan 8.240 nan 0.000 0.511 143 E N 0.793 121.096 120.200 0.172 0.000 2.197 143 E HA 0.342 4.692 4.350 -0.000 0.000 0.281 143 E C -0.363 176.446 176.600 0.348 0.000 0.995 143 E CA -0.669 55.880 56.400 0.248 0.000 0.808 143 E CB 1.425 31.315 29.700 0.316 0.000 1.093 143 E HN 0.549 nan 8.360 nan 0.000 0.394 144 E N 2.216 122.520 120.200 0.173 0.000 2.222 144 E HA 0.368 4.718 4.350 -0.000 0.000 0.272 144 E C -0.619 175.933 176.600 -0.080 0.000 0.982 144 E CA -0.607 55.786 56.400 -0.012 0.000 0.842 144 E CB 1.764 31.411 29.700 -0.089 0.000 1.144 144 E HN 0.170 nan 8.360 nan 0.000 0.397 145 K N 0.365 120.683 120.400 -0.136 0.000 2.501 145 K HA 0.423 4.743 4.320 -0.000 0.000 0.252 145 K C -0.576 176.006 176.600 -0.030 0.000 0.934 145 K CA -0.482 55.690 56.287 -0.190 0.000 0.797 145 K CB 1.981 34.222 32.500 -0.432 0.000 1.270 145 K HN 0.640 nan 8.250 nan 0.000 0.431 153 K N 1.292 121.666 120.400 -0.043 0.000 2.211 153 K HA 0.813 5.133 4.320 -0.000 0.000 0.275 153 K C 0.076 176.501 176.600 -0.292 0.000 1.024 153 K CA 0.175 56.367 56.287 -0.159 0.000 0.887 153 K CB 0.200 32.582 32.500 -0.196 0.000 1.084 153 K HN 1.257 nan 8.250 nan 0.000 0.463 154 K N 1.391 121.611 120.400 -0.299 0.000 2.144 154 K HA 0.705 5.025 4.320 -0.000 0.000 0.270 154 K C -0.903 175.352 176.600 -0.576 0.000 1.005 154 K CA -0.262 55.821 56.287 -0.339 0.000 0.932 154 K CB 0.328 32.662 32.500 -0.277 0.000 1.021 154 K HN 0.657 nan 8.250 nan 0.000 0.462 155 Y N 0.125 120.302 120.300 -0.204 0.000 2.376 155 Y HA 0.518 5.068 4.550 0.000 0.000 0.340 155 Y C -0.724 175.143 175.900 -0.055 0.000 0.965 155 Y CA -0.703 57.390 58.100 -0.011 0.000 1.078 155 Y CB 1.780 40.298 38.460 0.097 0.000 1.193 155 Y HN 0.605 nan 8.280 nan 0.000 0.452 156 Y N 1.182 121.671 120.300 0.315 0.000 2.468 156 Y HA 0.808 5.358 4.550 0.000 0.000 0.342 156 Y C 0.068 175.981 175.900 0.022 0.000 1.021 156 Y CA -1.120 57.104 58.100 0.206 0.000 1.079 156 Y CB 1.782 40.291 38.460 0.082 0.000 1.226 156 Y HN 0.507 nan 8.280 nan 0.000 0.460 157 K N 1.518 121.913 120.400 -0.008 0.000 2.525 157 K HA 0.414 4.734 4.320 -0.000 0.000 0.254 157 K C -1.747 174.808 176.600 -0.075 0.000 0.934 157 K CA -1.081 55.032 56.287 -0.291 0.000 0.802 157 K CB 0.839 32.667 32.500 -1.119 0.000 1.295 157 K HN 0.752 nan 8.250 nan 0.000 0.433 158 Y N 1.697 121.933 120.300 -0.107 0.000 2.717 158 Y HA 0.351 4.901 4.550 -0.000 0.000 0.330 158 Y C 0.611 176.488 175.900 -0.038 0.000 1.217 158 Y CA 1.048 59.118 58.100 -0.049 0.000 1.506 158 Y CB 0.826 39.262 38.460 -0.041 0.000 1.268 158 Y HN 0.599 nan 8.280 nan 0.000 0.561 159 S N 6.089 121.356 115.700 -0.722 0.000 2.498 159 S HA 0.241 4.711 4.470 -0.000 0.000 0.317 159 S C 0.563 174.648 174.600 -0.857 0.000 1.090 159 S CA -0.894 56.948 58.200 -0.597 0.000 1.089 159 S CB 1.315 64.378 63.200 -0.230 0.000 0.997 159 S HN 0.953 nan 8.310 nan 0.000 0.470 160 K N 3.176 123.197 120.400 -0.633 0.000 2.116 160 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 160 K C 1.803 178.333 176.600 -0.118 0.000 1.052 160 K CA 1.114 57.215 56.287 -0.311 0.000 0.952 160 K CB -0.134 32.325 32.500 -0.068 0.000 0.729 160 K HN 0.822 nan 8.250 nan 0.000 0.446 161 E N 0.850 121.002 120.200 -0.080 0.000 2.051 161 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 161 E C 1.723 178.325 176.600 0.003 0.000 0.991 161 E CA 1.402 57.804 56.400 0.004 0.000 0.799 161 E CB 0.184 29.896 29.700 0.020 0.000 0.748 161 E HN 0.186 nan 8.360 nan 0.000 0.449 162 K N -0.388 119.994 120.400 -0.030 0.000 2.025 162 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 162 K C 2.280 178.915 176.600 0.058 0.000 1.049 162 K CA 1.706 57.999 56.287 0.011 0.000 0.933 162 K CB -0.154 32.340 32.500 -0.010 0.000 0.714 162 K HN 0.131 nan 8.250 nan 0.000 0.438 163 T N 2.204 116.772 114.554 0.023 0.000 2.684 163 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 163 T C 1.676 176.464 174.700 0.147 0.000 1.036 163 T CA 0.895 63.083 62.100 0.147 0.000 1.148 163 T CB -0.112 68.862 68.868 0.176 0.000 0.863 163 T HN 0.034 nan 8.240 nan 0.000 0.436 164 L N 1.016 122.216 121.223 -0.037 0.000 2.131 164 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 164 L C 2.313 178.906 176.870 -0.460 0.000 1.092 164 L CA 1.734 56.375 54.840 -0.331 0.000 0.759 164 L CB -0.870 40.876 42.059 -0.521 0.000 0.903 164 L HN 0.319 nan 8.230 nan 0.000 0.435 165 K N -1.900 118.413 120.400 -0.146 0.000 2.062 165 K HA -0.227 4.093 4.320 -0.000 0.000 0.205 165 K C 1.997 178.654 176.600 0.095 0.000 1.051 165 K CA 1.441 57.737 56.287 0.016 0.000 0.941 165 K CB -0.238 32.330 32.500 0.113 0.000 0.719 165 K HN 0.289 nan 8.250 nan 0.000 0.440 166 W N 1.772 123.063 121.300 -0.015 0.000 2.379 166 W HA -0.119 4.541 4.660 -0.000 0.000 0.307 166 W C 1.466 177.960 176.519 -0.042 0.000 1.200 166 W CA 1.084 58.439 57.345 0.017 0.000 1.297 166 W CB -0.405 29.072 29.460 0.028 0.000 1.140 166 W HN -0.098 nan 8.180 nan 0.000 0.507 167 L N 0.959 122.094 121.223 -0.146 0.000 2.127 167 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 167 L C 2.876 179.597 176.870 -0.248 0.000 1.089 167 L CA 1.975 56.621 54.840 -0.323 0.000 0.757 167 L CB -1.511 40.507 42.059 -0.069 0.000 0.899 167 L HN 0.294 nan 8.230 nan 0.000 0.434 168 E N 0.774 120.872 120.200 -0.169 0.000 2.077 168 E HA -0.256 4.093 4.350 -0.000 0.000 0.193 168 E C 2.395 178.963 176.600 -0.053 0.000 0.989 168 E CA 1.915 58.289 56.400 -0.042 0.000 0.800 168 E CB -0.770 28.978 29.700 0.080 0.000 0.746 168 E HN 0.578 nan 8.360 nan 0.000 0.452 169 K N 0.324 120.656 120.400 -0.114 0.000 2.097 169 K HA 0.052 4.372 4.320 -0.000 0.000 0.205 169 K C 2.695 179.178 176.600 -0.196 0.000 1.050 169 K CA 2.292 58.510 56.287 -0.115 0.000 0.938 169 K CB -1.360 31.089 32.500 -0.085 0.000 0.718 169 K HN 0.713 nan 8.250 nan 0.000 0.442 170 K N 0.580 120.749 120.400 -0.385 0.000 2.063 170 K HA 0.025 4.345 4.320 -0.000 0.000 0.208 170 K C 2.432 178.933 176.600 -0.165 0.000 1.048 170 K CA 1.639 57.697 56.287 -0.381 0.000 0.928 170 K CB -1.116 30.994 32.500 -0.650 0.000 0.713 170 K HN 0.260 nan 8.250 nan 0.000 0.442 171 V N 2.064 121.914 119.914 -0.106 0.000 2.427 171 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 171 V C 2.097 178.203 176.094 0.021 0.000 1.051 171 V CA 2.215 64.511 62.300 -0.006 0.000 1.048 171 V CB -0.741 31.108 31.823 0.044 0.000 0.666 171 V HN 0.691 nan 8.190 nan 0.000 0.456 172 N N -0.310 118.392 118.700 0.003 0.000 2.142 172 N HA -0.219 4.521 4.740 -0.000 0.000 0.186 172 N C 1.941 177.461 175.510 0.017 0.000 1.023 172 N CA 1.104 54.167 53.050 0.022 0.000 0.852 172 N CB -0.153 38.343 38.487 0.016 0.000 0.998 172 N HN 0.508 nan 8.380 nan 0.000 0.424 173 Q N 0.297 120.087 119.800 -0.016 0.000 2.096 173 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 173 Q C 1.908 177.914 176.000 0.010 0.000 0.982 173 Q CA 2.042 57.836 55.803 -0.015 0.000 0.850 173 Q CB -0.029 28.676 28.738 -0.055 0.000 0.901 173 Q HN 0.543 nan 8.270 nan 0.000 0.422 174 T N -2.786 111.776 114.554 0.013 0.000 2.904 174 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 174 T C 1.855 176.607 174.700 0.087 0.000 1.059 174 T CA 0.977 63.101 62.100 0.040 0.000 1.137 174 T CB -0.473 68.415 68.868 0.034 0.000 0.879 174 T HN 0.086 nan 8.240 nan 0.000 0.467 175 V N 2.192 122.172 119.914 0.110 0.000 2.295 175 V HA -0.079 4.041 4.120 -0.000 0.000 0.246 175 V C 3.239 179.441 176.094 0.180 0.000 1.049 175 V CA 1.766 64.181 62.300 0.191 0.000 1.024 175 V CB -1.338 30.594 31.823 0.182 0.000 0.648 175 V HN 0.684 nan 8.190 nan 0.000 0.447 176 A N -0.369 122.512 122.820 0.101 0.000 1.972 176 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 176 A C 2.371 180.001 177.584 0.077 0.000 1.169 176 A CA 1.897 53.978 52.037 0.074 0.000 0.635 176 A CB -0.610 18.416 19.000 0.043 0.000 0.810 176 A HN 0.570 nan 8.150 nan 0.000 0.446 177 A N -0.194 122.670 122.820 0.072 0.000 1.898 177 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 177 A C 2.089 179.713 177.584 0.067 0.000 1.181 177 A CA 1.383 53.455 52.037 0.058 0.000 0.620 177 A CB -0.536 18.490 19.000 0.044 0.000 0.819 177 A HN 0.459 nan 8.150 nan 0.000 0.442 178 L N -0.580 120.696 121.223 0.088 0.000 2.141 178 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 178 L C 3.117 180.059 176.870 0.120 0.000 1.094 178 L CA 1.478 56.348 54.840 0.051 0.000 0.763 178 L CB -0.571 41.442 42.059 -0.076 0.000 0.908 178 L HN 0.490 nan 8.230 nan 0.000 0.437 179 K N -0.349 120.178 120.400 0.211 0.000 2.031 179 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 179 K C 2.201 178.852 176.600 0.085 0.000 1.049 179 K CA 1.983 58.375 56.287 0.175 0.000 0.939 179 K CB -1.525 31.041 32.500 0.110 0.000 0.717 179 K HN 0.266 nan 8.250 nan 0.000 0.438 180 T N 0.555 115.146 114.554 0.063 0.000 2.821 180 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 180 T C 1.424 176.144 174.700 0.033 0.000 1.046 180 T CA 1.307 63.431 62.100 0.040 0.000 1.139 180 T CB -0.379 68.510 68.868 0.034 0.000 0.871 180 T HN 0.531 nan 8.240 nan 0.000 0.454 181 N N 1.697 120.418 118.700 0.034 0.000 2.383 181 N HA 0.059 4.799 4.740 -0.000 0.000 0.192 181 N C 0.063 175.580 175.510 0.012 0.000 1.141 181 N CA 0.063 53.125 53.050 0.020 0.000 0.851 181 N CB -0.132 38.365 38.487 0.017 0.000 0.976 181 N HN 0.460 nan 8.380 nan 0.000 0.465 182 N N 0.625 119.338 118.700 0.022 0.000 2.710 182 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 182 N C -0.675 174.824 175.510 -0.019 0.000 1.059 182 N CA 0.362 53.421 53.050 0.015 0.000 0.720 182 N CB -1.232 37.262 38.487 0.012 0.000 0.983 182 N HN 0.014 nan 8.380 nan 0.000 0.544 183 V N 0.775 120.658 119.914 -0.051 0.000 2.521 183 V HA 0.147 4.267 4.120 -0.000 0.000 0.286 183 V C 1.382 177.342 176.094 -0.224 0.000 1.034 183 V CA 0.153 62.379 62.300 -0.123 0.000 1.045 183 V CB 0.579 32.327 31.823 -0.125 0.000 0.974 183 V HN 0.485 nan 8.190 nan 0.000 0.480 184 N N 2.849 121.432 118.700 -0.195 0.000 2.406 184 N HA 0.428 5.168 4.740 -0.000 0.000 0.274 184 N C 0.427 175.693 175.510 -0.406 0.000 1.249 184 N CA 0.375 53.301 53.050 -0.207 0.000 0.951 184 N CB 0.847 39.269 38.487 -0.108 0.000 1.241 184 N HN 1.044 nan 8.380 nan 0.000 0.485 185 V N -0.296 119.309 119.914 -0.514 0.000 3.577 185 V HA 0.567 4.687 4.120 -0.000 0.000 0.294 185 V C 1.581 177.500 176.094 -0.291 0.000 1.317 185 V CA 0.782 62.645 62.300 -0.728 0.000 1.169 185 V CB -1.254 29.938 31.823 -1.052 0.000 1.011 185 V HN 1.025 nan 8.190 nan 0.000 0.426 186 S N -0.546 115.060 115.700 -0.156 0.000 2.579 186 S HA 0.316 4.786 4.470 -0.000 0.000 0.275 186 S C 1.567 176.156 174.600 -0.017 0.000 1.345 186 S CA 0.502 58.672 58.200 -0.050 0.000 1.031 186 S CB 0.553 63.734 63.200 -0.031 0.000 0.892 186 S HN 0.545 nan 8.310 nan 0.000 0.529 187 S N 0.895 116.602 115.700 0.011 0.000 2.368 187 S HA 0.207 4.677 4.470 -0.000 0.000 0.224 187 S C 1.038 175.653 174.600 0.025 0.000 1.029 187 S CA 1.786 60.003 58.200 0.028 0.000 0.988 187 S CB -0.206 63.011 63.200 0.028 0.000 0.838 187 S HN 1.380 nan 8.310 nan 0.000 0.462 188 R N -0.655 119.854 120.500 0.015 0.000 2.515 188 R HA 0.821 5.161 4.340 -0.000 0.000 0.278 188 R C -0.789 175.515 176.300 0.007 0.000 1.107 188 R CA -0.075 56.033 56.100 0.013 0.000 0.945 188 R CB 0.094 30.402 30.300 0.013 0.000 1.219 188 R HN 0.600 nan 8.270 nan 0.000 0.434 205 E N 0.193 120.402 120.200 0.016 0.000 2.571 205 E HA 0.029 4.379 4.350 -0.000 0.000 0.222 205 E C 1.416 178.086 176.600 0.115 0.000 0.904 205 E CA 0.543 56.964 56.400 0.034 0.000 1.157 205 E CB 1.306 30.986 29.700 -0.033 0.000 1.158 205 E HN 0.677 nan 8.360 nan 0.000 0.540 206 E N 0.710 120.964 120.200 0.089 0.000 2.208 206 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 206 E C 1.472 178.137 176.600 0.108 0.000 0.988 206 E CA 1.390 57.840 56.400 0.082 0.000 0.828 206 E CB -0.230 29.500 29.700 0.051 0.000 0.763 206 E HN 0.199 nan 8.360 nan 0.000 0.478 207 D N 0.684 121.165 120.400 0.135 0.000 2.213 207 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 207 D C 1.700 178.098 176.300 0.164 0.000 0.961 207 D CA 0.491 54.571 54.000 0.133 0.000 0.853 207 D CB -0.776 40.090 40.800 0.110 0.000 0.967 207 D HN 0.171 nan 8.370 nan 0.000 0.496 208 Y N 0.306 120.634 120.300 0.048 0.000 2.242 208 Y HA 0.020 4.570 4.550 -0.000 0.000 0.291 208 Y C 3.076 179.041 175.900 0.109 0.000 1.137 208 Y CA 1.852 59.985 58.100 0.055 0.000 1.181 208 Y CB -0.244 38.228 38.460 0.019 0.000 0.989 208 Y HN 0.342 nan 8.280 nan 0.000 0.527 209 I N -0.592 120.120 120.570 0.237 0.000 2.500 209 I HA -0.120 4.050 4.170 -0.000 0.000 0.252 209 I C 2.341 178.560 176.117 0.169 0.000 1.142 209 I CA 1.753 63.160 61.300 0.178 0.000 1.451 209 I CB -0.944 37.135 38.000 0.131 0.000 1.093 209 I HN 0.235 nan 8.210 nan 0.000 0.430 210 R N -1.574 119.019 120.500 0.155 0.000 2.148 210 R HA -0.114 4.226 4.340 -0.000 0.000 0.223 210 R C 2.235 178.640 176.300 0.174 0.000 1.088 210 R CA 1.332 57.516 56.100 0.140 0.000 0.985 210 R CB -0.372 29.989 30.300 0.101 0.000 0.880 210 R HN 0.753 nan 8.270 nan 0.000 0.451 211 Y N -0.012 120.308 120.300 0.034 0.000 2.220 211 Y HA -0.074 4.476 4.550 -0.000 0.000 0.291 211 Y C 2.149 178.055 175.900 0.009 0.000 1.129 211 Y CA 1.469 59.562 58.100 -0.012 0.000 1.161 211 Y CB -0.059 38.335 38.460 -0.111 0.000 0.997 211 Y HN 0.131 nan 8.280 nan 0.000 0.522 212 A N -0.623 122.305 122.820 0.180 0.000 1.902 212 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 212 A C 2.212 179.842 177.584 0.077 0.000 1.181 212 A CA 1.929 54.036 52.037 0.117 0.000 0.623 212 A CB -1.225 17.857 19.000 0.137 0.000 0.818 212 A HN 0.706 nan 8.150 nan 0.000 0.443 213 H N -0.249 118.839 119.070 0.029 0.000 2.389 213 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 213 H C 2.222 177.543 175.328 -0.012 0.000 1.081 213 H CA 1.720 57.780 56.048 0.021 0.000 1.345 213 H CB -0.399 29.385 29.762 0.037 0.000 1.393 213 H HN 0.398 nan 8.280 nan 0.000 0.520 214 G N 1.018 109.809 108.800 -0.016 0.000 2.422 214 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 214 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 214 G C 2.026 176.810 174.900 -0.193 0.000 1.146 214 G CA 0.578 45.605 45.100 -0.121 0.000 0.769 214 G HN 0.351 nan 8.290 nan 0.000 0.547 215 L N -0.047 121.066 121.223 -0.183 0.000 2.027 215 L HA 0.040 4.380 4.340 -0.000 0.000 0.206 215 L C 2.784 179.648 176.870 -0.010 0.000 1.074 215 L CA 0.899 55.672 54.840 -0.112 0.000 0.745 215 L CB -0.210 41.807 42.059 -0.071 0.000 0.898 215 L HN 0.171 nan 8.230 nan 0.000 0.433 216 I N -0.765 119.783 120.570 -0.036 0.000 2.493 216 I HA -0.259 3.911 4.170 -0.000 0.000 0.254 216 I C 2.539 178.624 176.117 -0.054 0.000 1.160 216 I CA 1.216 62.515 61.300 -0.002 0.000 1.445 216 I CB -0.280 37.718 38.000 -0.003 0.000 1.086 216 I HN 0.335 nan 8.210 nan 0.000 0.433 217 S N -0.217 115.370 115.700 -0.188 0.000 2.500 217 S HA -0.173 4.297 4.470 -0.000 0.000 0.239 217 S C 1.298 175.803 174.600 -0.158 0.000 0.989 217 S CA 1.273 59.354 58.200 -0.199 0.000 0.951 217 S CB -0.360 62.686 63.200 -0.255 0.000 0.759 217 S HN 0.379 nan 8.310 nan 0.000 0.523 218 D N -0.379 119.895 120.400 -0.211 0.000 2.339 218 D HA 0.197 4.837 4.640 -0.000 0.000 0.217 218 D C 0.285 176.231 176.300 -0.591 0.000 1.050 218 D CA 0.450 54.226 54.000 -0.373 0.000 0.856 218 D CB 0.014 40.545 40.800 -0.449 0.000 0.922 218 D HN 0.602 nan 8.370 nan 0.000 0.518 219 Y N -0.814 119.317 120.300 -0.282 0.000 2.471 219 Y HA 0.367 4.917 4.550 -0.000 0.000 0.249 219 Y C 0.226 176.033 175.900 -0.155 0.000 1.116 219 Y CA -0.469 57.382 58.100 -0.415 0.000 1.240 219 Y CB 1.090 38.871 38.460 -1.131 0.000 1.251 219 Y HN -0.179 nan 8.280 nan 0.000 0.527 220 I N 2.073 122.680 120.570 0.061 0.000 2.569 220 I HA 0.425 4.595 4.170 -0.000 0.000 0.296 220 I C -2.475 173.675 176.117 0.055 0.000 1.028 220 I CA -3.026 58.361 61.300 0.144 0.000 1.082 220 I CB 1.820 39.938 38.000 0.196 0.000 1.264 220 I HN -0.250 nan 8.210 nan 0.000 0.429 221 P HA 0.154 nan 4.420 nan 0.000 0.272 221 P C 0.207 177.517 177.300 0.017 0.000 1.230 221 P CA -0.207 62.904 63.100 0.019 0.000 0.788 221 P CB 0.458 32.154 31.700 -0.006 0.000 0.949 222 K N 2.062 122.466 120.400 0.007 0.000 2.228 222 K HA -0.230 4.090 4.320 -0.000 0.000 0.205 222 K C 1.751 178.373 176.600 0.037 0.000 1.045 222 K CA 2.319 58.617 56.287 0.018 0.000 0.931 222 K CB -1.442 31.064 32.500 0.009 0.000 0.727 222 K HN 0.590 nan 8.250 nan 0.000 0.458 223 E N 0.252 120.469 120.200 0.029 0.000 2.047 223 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 223 E C 2.082 178.725 176.600 0.071 0.000 0.987 223 E CA 1.092 57.516 56.400 0.040 0.000 0.799 223 E CB -0.187 29.524 29.700 0.017 0.000 0.752 223 E HN 0.473 nan 8.360 nan 0.000 0.449 224 L N 0.959 122.229 121.223 0.077 0.000 2.056 224 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 224 L C 2.420 179.369 176.870 0.133 0.000 1.078 224 L CA 1.439 56.349 54.840 0.116 0.000 0.749 224 L CB -0.449 41.689 42.059 0.132 0.000 0.901 224 L HN 0.258 nan 8.230 nan 0.000 0.433 225 S N -0.911 114.858 115.700 0.115 0.000 2.387 225 S HA -0.253 4.217 4.470 -0.000 0.000 0.230 225 S C 1.505 176.285 174.600 0.301 0.000 1.035 225 S CA 1.686 59.988 58.200 0.170 0.000 1.014 225 S CB -0.561 62.676 63.200 0.062 0.000 0.836 225 S HN 0.388 nan 8.310 nan 0.000 0.466 226 D N 1.864 122.368 120.400 0.173 0.000 2.097 226 D HA -0.046 4.594 4.640 -0.000 0.000 0.195 226 D C 1.735 178.112 176.300 0.129 0.000 0.989 226 D CA 1.433 55.511 54.000 0.130 0.000 0.827 226 D CB -0.396 40.458 40.800 0.089 0.000 0.966 226 D HN 0.468 nan 8.370 nan 0.000 0.456 227 D N -0.286 120.197 120.400 0.138 0.000 2.224 227 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 227 D C 2.029 178.435 176.300 0.176 0.000 0.965 227 D CA 0.255 54.342 54.000 0.145 0.000 0.852 227 D CB 0.126 41.008 40.800 0.138 0.000 0.947 227 D HN 0.134 nan 8.370 nan 0.000 0.494 228 L N 1.301 122.642 121.223 0.197 0.000 2.109 228 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 228 L C 2.458 179.452 176.870 0.205 0.000 1.086 228 L CA 1.364 56.338 54.840 0.225 0.000 0.760 228 L CB -0.600 41.623 42.059 0.273 0.000 0.910 228 L HN -0.058 nan 8.230 nan 0.000 0.437 229 S N -0.954 114.798 115.700 0.087 0.000 2.368 229 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 229 S C 1.973 176.573 174.600 -0.000 0.000 1.030 229 S CA 1.200 59.319 58.200 -0.136 0.000 0.999 229 S CB -0.619 62.443 63.200 -0.230 0.000 0.844 229 S HN 0.497 nan 8.310 nan 0.000 0.459 230 K N 0.019 120.458 120.400 0.065 0.000 2.148 230 K HA 0.003 4.322 4.320 -0.000 0.000 0.204 230 K C 0.200 176.863 176.600 0.105 0.000 1.050 230 K CA 0.626 56.957 56.287 0.073 0.000 0.942 230 K CB -0.238 32.310 32.500 0.082 0.000 0.724 230 K HN 0.503 nan 8.250 nan 0.000 0.446 231 Y N 1.722 122.042 120.300 0.033 0.000 2.584 231 Y HA 0.105 4.655 4.550 -0.000 0.000 0.351 231 Y C -0.157 175.761 175.900 0.031 0.000 1.030 231 Y CA -0.139 57.985 58.100 0.040 0.000 1.332 231 Y CB 0.116 38.613 38.460 0.062 0.000 1.148 231 Y HN -0.108 nan 8.280 nan 0.000 0.528 232 L N 0.000 121.180 121.223 -0.072 0.000 2.949 232 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 232 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 232 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 232 L HN 0.000 nan 8.230 nan 0.000 0.502