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 1a6t_1_C DATA FIRST_RESID 1 DATA SEQUENCE QSVLSQSPAI LSASPGEKVI MTcSPSSXSV SYMQWYQQKP GSSPKPWIYS DATA SEQUENCE TSNLASGVPG RFSGGGSGTS FSLTISGVEA EDAATYYcQQ YSSHPLTFGG DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.016 176.000 0.027 0.000 1.003 1 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 1 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 2 S N 0.796 116.508 115.700 0.020 0.000 2.516 2 S HA 0.421 4.891 4.470 0.000 0.000 0.282 2 S C 0.427 175.032 174.600 0.008 0.000 1.286 2 S CA -0.340 57.870 58.200 0.016 0.000 1.066 2 S CB 0.262 63.468 63.200 0.011 0.000 0.884 2 S HN 0.398 nan 8.310 nan 0.000 0.491 3 V N 6.751 126.676 119.914 0.019 0.000 2.583 3 V HA 0.371 4.491 4.120 0.000 0.000 0.287 3 V C 0.093 176.202 176.094 0.025 0.000 1.051 3 V CA -0.543 61.770 62.300 0.023 0.000 1.010 3 V CB 0.412 32.253 31.823 0.030 0.000 0.988 3 V HN 0.729 nan 8.190 nan 0.000 0.478 4 L N 3.615 124.853 121.223 0.025 0.000 2.305 4 L HA 0.543 4.883 4.340 0.000 0.000 0.284 4 L C 0.169 177.072 176.870 0.055 0.000 1.013 4 L CA -0.067 54.789 54.840 0.027 0.000 0.819 4 L CB 1.651 43.701 42.059 -0.015 0.000 1.227 4 L HN 0.608 nan 8.230 nan 0.000 0.417 5 S N 2.226 117.965 115.700 0.064 0.000 2.525 5 S HA 0.480 4.950 4.470 0.000 0.000 0.290 5 S C -0.573 174.085 174.600 0.097 0.000 1.152 5 S CA -0.665 57.581 58.200 0.077 0.000 1.072 5 S CB 1.551 64.791 63.200 0.067 0.000 1.027 5 S HN 0.509 nan 8.310 nan 0.000 0.500 6 Q N 1.331 121.199 119.800 0.113 0.000 2.331 6 Q HA 0.384 4.724 4.340 0.000 0.000 0.267 6 Q C 0.389 176.465 176.000 0.127 0.000 1.006 6 Q CA -0.435 55.457 55.803 0.148 0.000 0.818 6 Q CB 2.008 30.855 28.738 0.182 0.000 1.276 6 Q HN 0.637 nan 8.270 nan 0.000 0.450 7 S N 2.754 118.534 115.700 0.133 0.000 2.407 7 S HA 0.051 4.521 4.470 0.000 0.000 0.192 7 S C -1.748 172.901 174.600 0.082 0.000 1.169 7 S CA 0.135 58.393 58.200 0.097 0.000 1.496 7 S CB -0.526 62.727 63.200 0.089 0.000 0.918 7 S HN 0.496 nan 8.310 nan 0.000 0.388 8 P HA 0.127 nan 4.420 nan 0.000 0.256 8 P C -0.179 177.157 177.300 0.060 0.000 1.189 8 P CA 0.352 63.485 63.100 0.056 0.000 0.808 8 P CB 0.183 31.910 31.700 0.046 0.000 0.793 9 A N 5.393 128.243 122.820 0.050 0.000 1.865 9 A HA -0.104 4.216 4.320 0.000 0.000 0.217 9 A C 0.996 178.601 177.584 0.037 0.000 1.191 9 A CA 1.426 53.489 52.037 0.043 0.000 0.623 9 A CB -0.434 18.585 19.000 0.032 0.000 0.826 9 A HN 0.473 nan 8.150 nan 0.000 0.444 10 I N -0.447 120.143 120.570 0.033 0.000 2.478 10 I HA 0.395 4.565 4.170 0.000 0.000 0.287 10 I C -1.358 174.784 176.117 0.041 0.000 1.042 10 I CA -0.657 60.664 61.300 0.035 0.000 1.067 10 I CB 1.348 39.362 38.000 0.023 0.000 1.233 10 I HN 0.100 nan 8.210 nan 0.000 0.431 11 L N 5.490 126.743 121.223 0.050 0.000 2.295 11 L HA 0.442 4.782 4.340 0.000 0.000 0.281 11 L C 0.076 176.980 176.870 0.057 0.000 1.018 11 L CA 0.101 54.968 54.840 0.045 0.000 0.841 11 L CB 1.377 43.455 42.059 0.032 0.000 1.218 11 L HN 0.493 nan 8.230 nan 0.000 0.424 12 S N 3.776 119.513 115.700 0.061 0.000 2.430 12 S HA 0.840 5.310 4.470 0.000 0.000 0.289 12 S C -0.166 174.469 174.600 0.059 0.000 1.143 12 S CA -0.328 57.921 58.200 0.083 0.000 1.067 12 S CB 0.627 63.892 63.200 0.108 0.000 0.964 12 S HN 0.777 nan 8.310 nan 0.000 0.485 13 A N 3.380 126.229 122.820 0.050 0.000 2.386 13 A HA 0.768 5.088 4.320 0.000 0.000 0.311 13 A C -0.073 177.519 177.584 0.013 0.000 1.068 13 A CA -0.657 51.393 52.037 0.021 0.000 0.743 13 A CB 1.351 20.351 19.000 -0.001 0.000 1.258 13 A HN 0.600 nan 8.150 nan 0.000 0.429 14 S N 2.821 118.520 115.700 -0.001 0.000 2.586 14 S HA 0.569 5.039 4.470 0.000 0.000 0.274 14 S C -2.385 172.198 174.600 -0.028 0.000 1.281 14 S CA -0.863 57.327 58.200 -0.017 0.000 1.035 14 S CB 0.677 63.866 63.200 -0.017 0.000 0.962 14 S HN 0.655 nan 8.310 nan 0.000 0.512 15 P HA 0.188 nan 4.420 nan 0.000 0.268 15 P C 0.705 177.983 177.300 -0.037 0.000 1.204 15 P CA 0.500 63.579 63.100 -0.036 0.000 0.768 15 P CB 0.457 32.135 31.700 -0.037 0.000 0.842 16 G N 1.890 110.663 108.800 -0.044 0.000 2.213 16 G HA2 -0.162 3.798 3.960 0.000 0.000 0.226 16 G HA3 -0.162 3.798 3.960 0.000 0.000 0.226 16 G C -0.008 174.862 174.900 -0.049 0.000 0.992 16 G CA 0.173 45.246 45.100 -0.045 0.000 0.632 16 G HN 0.751 nan 8.290 nan 0.000 0.511 17 E N 0.393 120.563 120.200 -0.050 0.000 2.227 17 E HA 0.632 4.982 4.350 0.000 0.000 0.268 17 E C -0.190 176.369 176.600 -0.068 0.000 0.990 17 E CA -1.041 55.329 56.400 -0.049 0.000 0.856 17 E CB 1.553 31.232 29.700 -0.035 0.000 1.159 17 E HN 0.193 nan 8.360 nan 0.000 0.401 18 K N 1.754 122.115 120.400 -0.065 0.000 2.349 18 K HA 0.224 4.544 4.320 0.000 0.000 0.288 18 K C -1.233 175.322 176.600 -0.076 0.000 1.058 18 K CA -0.410 55.830 56.287 -0.079 0.000 0.953 18 K CB 0.847 33.309 32.500 -0.064 0.000 0.997 18 K HN 0.376 nan 8.250 nan 0.000 0.477 19 V N 6.359 126.212 119.914 -0.103 0.000 2.628 19 V HA 0.497 4.617 4.120 0.000 0.000 0.306 19 V C -0.270 175.761 176.094 -0.105 0.000 1.045 19 V CA -0.850 61.393 62.300 -0.095 0.000 0.905 19 V CB 1.756 33.515 31.823 -0.107 0.000 0.997 19 V HN 0.706 nan 8.190 nan 0.000 0.436 20 I N 5.351 125.877 120.570 -0.074 0.000 2.499 20 I HA 0.552 4.722 4.170 0.000 0.000 0.288 20 I C -0.489 175.603 176.117 -0.040 0.000 1.048 20 I CA -0.477 60.787 61.300 -0.061 0.000 1.062 20 I CB 1.849 39.834 38.000 -0.024 0.000 1.238 20 I HN 0.634 nan 8.210 nan 0.000 0.426 21 M N 4.424 123.994 119.600 -0.050 0.000 2.259 21 M HA 0.637 5.118 4.480 0.000 0.000 0.304 21 M C -0.947 175.445 176.300 0.152 0.000 1.019 21 M CA -0.431 54.881 55.300 0.019 0.000 0.922 21 M CB 1.915 34.491 32.600 -0.040 0.000 1.600 21 M HN 0.456 nan 8.290 nan 0.000 0.433 22 T N 0.225 114.904 114.554 0.209 0.000 2.943 22 T HA 0.689 5.039 4.350 0.000 0.000 0.284 22 T C -0.570 174.338 174.700 0.346 0.000 1.015 22 T CA -0.733 61.539 62.100 0.287 0.000 1.042 22 T CB 1.897 70.868 68.868 0.172 0.000 1.055 22 T HN 0.913 nan 8.240 nan 0.000 0.500 23 c N 1.429 120.227 118.600 0.331 0.000 2.698 23 c HA 0.803 5.373 4.570 0.000 0.000 0.309 23 c C -1.137 173.073 174.090 0.200 0.000 1.186 23 c CA -0.305 56.142 56.329 0.197 0.000 1.474 23 c CB 0.817 43.315 42.510 -0.021 0.000 2.020 23 c HN 1.017 nan 8.230 nan 0.000 0.474 24 S N 5.773 121.558 115.700 0.142 0.000 2.677 24 S HA 0.601 5.071 4.470 0.000 0.000 0.283 24 S C -3.097 171.568 174.600 0.109 0.000 1.159 24 S CA -0.630 57.655 58.200 0.142 0.000 1.001 24 S CB 2.046 65.303 63.200 0.094 0.000 1.032 24 S HN 0.782 nan 8.310 nan 0.000 0.487 25 P HA 0.282 nan 4.420 nan 0.000 0.294 25 P C 0.714 178.054 177.300 0.067 0.000 1.294 25 P CA -0.671 62.480 63.100 0.084 0.000 0.827 25 P CB 1.300 33.060 31.700 0.101 0.000 0.992 26 S N 1.139 116.866 115.700 0.046 0.000 2.493 26 S HA -0.030 4.440 4.470 0.000 0.000 0.243 26 S C 0.753 175.373 174.600 0.034 0.000 0.991 26 S CA 0.605 58.826 58.200 0.036 0.000 0.957 26 S CB -0.695 62.523 63.200 0.030 0.000 0.756 26 S HN 0.538 nan 8.310 nan 0.000 0.521 30 V N 4.856 124.835 119.914 0.108 0.000 2.555 30 V HA 0.524 4.644 4.120 0.000 0.000 0.302 30 V C 1.331 177.426 176.094 0.003 0.000 1.038 30 V CA 0.098 62.415 62.300 0.027 0.000 0.887 30 V CB 1.854 33.658 31.823 -0.031 0.000 0.991 30 V HN 1.059 nan 8.190 nan 0.000 0.434 31 S N 3.459 119.001 115.700 -0.263 0.000 2.356 31 S HA 0.115 4.585 4.470 0.000 0.000 0.219 31 S C 0.212 174.501 174.600 -0.518 0.000 1.036 31 S CA 0.571 58.457 58.200 -0.525 0.000 0.965 31 S CB -0.095 62.473 63.200 -1.053 0.000 0.864 31 S HN 0.595 nan 8.310 nan 0.000 0.471 32 Y N 0.743 121.032 120.300 -0.019 0.000 2.425 32 Y HA 0.791 5.341 4.550 0.000 0.000 0.344 32 Y C -0.402 175.360 175.900 -0.231 0.000 0.969 32 Y CA -1.548 56.515 58.100 -0.062 0.000 1.052 32 Y CB 1.221 39.674 38.460 -0.011 0.000 1.215 32 Y HN 0.113 nan 8.280 nan 0.000 0.451 33 M N 3.578 123.042 119.600 -0.228 0.000 2.436 33 M HA 0.501 4.981 4.480 0.000 0.000 0.331 33 M C -1.421 174.761 176.300 -0.196 0.000 1.135 33 M CA -0.620 54.407 55.300 -0.456 0.000 0.987 33 M CB 1.536 33.522 32.600 -1.024 0.000 1.687 33 M HN 0.635 nan 8.290 nan 0.000 0.445 34 Q N 2.882 122.560 119.800 -0.202 0.000 2.301 34 Q HA 0.544 4.884 4.340 0.000 0.000 0.267 34 Q C -1.687 174.242 176.000 -0.118 0.000 1.035 34 Q CA -0.164 55.593 55.803 -0.076 0.000 0.856 34 Q CB 1.618 30.340 28.738 -0.027 0.000 1.337 34 Q HN 0.881 nan 8.270 nan 0.000 0.450 35 W N 0.639 121.892 121.300 -0.079 0.000 2.915 35 W HA 0.544 5.204 4.660 0.000 0.000 0.337 35 W C -1.081 175.374 176.519 -0.106 0.000 1.102 35 W CA -0.400 56.985 57.345 0.066 0.000 1.224 35 W CB 1.348 30.921 29.460 0.187 0.000 1.416 35 W HN 0.456 nan 8.180 nan 0.000 0.503 36 Y N 0.815 121.449 120.300 0.557 0.000 2.570 36 Y HA 0.491 5.041 4.550 0.000 0.000 0.345 36 Y C -0.167 175.836 175.900 0.172 0.000 1.014 36 Y CA -1.421 56.906 58.100 0.378 0.000 1.063 36 Y CB 2.190 40.835 38.460 0.308 0.000 1.272 36 Y HN 0.270 nan 8.280 nan 0.000 0.477 37 Q N 1.952 121.768 119.800 0.027 0.000 2.353 37 Q HA 0.414 4.754 4.340 0.000 0.000 0.268 37 Q C -1.729 174.092 176.000 -0.298 0.000 1.045 37 Q CA -0.877 54.596 55.803 -0.550 0.000 0.811 37 Q CB 2.384 30.278 28.738 -1.406 0.000 1.305 37 Q HN 0.826 nan 8.270 nan 0.000 0.447 38 Q N 3.306 122.919 119.800 -0.311 0.000 2.274 38 Q HA 0.375 4.715 4.340 0.000 0.000 0.268 38 Q C -1.614 174.274 176.000 -0.187 0.000 1.015 38 Q CA -0.470 55.247 55.803 -0.143 0.000 0.775 38 Q CB 1.759 30.528 28.738 0.053 0.000 1.256 38 Q HN 0.495 nan 8.270 nan 0.000 0.442 39 K N 3.414 123.724 120.400 -0.149 0.000 2.098 39 K HA 0.484 4.804 4.320 0.000 0.000 0.258 39 K C -2.479 174.086 176.600 -0.058 0.000 0.973 39 K CA -1.949 54.270 56.287 -0.113 0.000 0.898 39 K CB 1.093 33.533 32.500 -0.099 0.000 1.057 39 K HN 0.400 nan 8.250 nan 0.000 0.447 40 P HA 0.030 nan 4.420 nan 0.000 0.267 40 P C -0.119 177.172 177.300 -0.014 0.000 1.209 40 P CA 0.436 63.527 63.100 -0.016 0.000 0.763 40 P CB 0.520 32.221 31.700 0.000 0.000 0.816 41 G N 1.269 110.061 108.800 -0.014 0.000 2.248 41 G HA2 -0.094 3.866 3.960 0.000 0.000 0.252 41 G HA3 -0.094 3.866 3.960 0.000 0.000 0.252 41 G C -0.006 174.883 174.900 -0.018 0.000 1.085 41 G CA -0.126 44.966 45.100 -0.014 0.000 0.845 41 G HN 0.640 nan 8.290 nan 0.000 0.494 42 S N -1.385 114.300 115.700 -0.025 0.000 2.567 42 S HA 0.725 5.195 4.470 0.000 0.000 0.270 42 S C 0.144 174.725 174.600 -0.032 0.000 1.152 42 S CA -0.037 58.149 58.200 -0.024 0.000 0.835 42 S CB 1.579 64.766 63.200 -0.020 0.000 1.115 42 S HN 0.886 nan 8.310 nan 0.000 0.459 43 S N 2.542 118.225 115.700 -0.028 0.000 2.593 43 S HA 0.434 4.904 4.470 0.000 0.000 0.269 43 S C -2.483 172.103 174.600 -0.025 0.000 1.334 43 S CA -0.782 57.393 58.200 -0.041 0.000 1.015 43 S CB -0.062 63.120 63.200 -0.030 0.000 0.912 43 S HN 0.401 nan 8.310 nan 0.000 0.541 44 P HA 0.298 nan 4.420 nan 0.000 0.274 44 P C -0.726 176.647 177.300 0.122 0.000 1.231 44 P CA -0.291 62.822 63.100 0.021 0.000 0.790 44 P CB 0.477 32.139 31.700 -0.063 0.000 0.951 45 K N 3.144 123.667 120.400 0.206 0.000 2.259 45 K HA 0.483 4.803 4.320 0.000 0.000 0.249 45 K C -2.535 174.333 176.600 0.447 0.000 0.942 45 K CA -2.256 54.203 56.287 0.286 0.000 0.816 45 K CB 0.914 33.575 32.500 0.268 0.000 1.155 45 K HN 0.246 nan 8.250 nan 0.000 0.428 46 P HA -0.072 nan 4.420 nan 0.000 0.267 46 P C -0.434 177.040 177.300 0.291 0.000 1.205 46 P CA 0.066 63.288 63.100 0.203 0.000 0.765 46 P CB 0.490 32.248 31.700 0.097 0.000 0.828 47 W N 4.196 125.445 121.300 -0.085 0.000 3.638 47 W HA 0.346 5.006 4.660 0.000 0.000 0.226 47 W C -0.277 176.248 176.519 0.009 0.000 1.065 47 W CA 0.161 57.481 57.345 -0.041 0.000 1.751 47 W CB 0.725 30.169 29.460 -0.027 0.000 0.873 47 W HN 0.157 nan 8.180 nan 0.000 0.786 48 I N 1.685 122.383 120.570 0.214 0.000 2.627 48 I HA 0.126 4.296 4.170 0.000 0.000 0.288 48 I C -1.339 174.932 176.117 0.256 0.000 1.202 48 I CA -0.909 60.508 61.300 0.195 0.000 1.050 48 I CB 1.905 40.045 38.000 0.234 0.000 1.264 48 I HN -0.174 nan 8.210 nan 0.000 0.429 49 Y N 2.879 123.190 120.300 0.019 0.000 2.549 49 Y HA 0.622 5.172 4.550 0.000 0.000 0.339 49 Y C 0.736 176.657 175.900 0.036 0.000 1.053 49 Y CA -2.030 56.072 58.100 0.004 0.000 1.105 49 Y CB 1.265 39.705 38.460 -0.033 0.000 1.258 49 Y HN 0.555 nan 8.280 nan 0.000 0.478 50 S N 1.040 116.797 115.700 0.095 0.000 3.641 50 S HA -0.266 4.204 4.470 0.000 0.000 0.346 50 S C 0.665 175.306 174.600 0.069 0.000 1.074 50 S CA 1.299 59.528 58.200 0.049 0.000 1.026 50 S CB -2.259 60.892 63.200 -0.083 0.000 0.908 50 S HN 1.292 nan 8.310 nan 0.000 0.479 51 T N -2.738 111.884 114.554 0.113 0.000 7.679 51 T HA -0.250 4.100 4.350 0.000 0.000 0.300 51 T C 0.758 175.566 174.700 0.180 0.000 2.098 51 T CA 1.590 63.809 62.100 0.198 0.000 3.313 51 T CB -1.616 67.398 68.868 0.244 0.000 1.898 51 T HN 0.773 nan 8.240 nan 0.000 1.144 52 S N -0.603 115.133 115.700 0.060 0.000 2.389 52 S HA 0.141 4.612 4.470 0.000 0.000 0.261 52 S C -0.328 174.223 174.600 -0.083 0.000 0.992 52 S CA -0.531 57.683 58.200 0.023 0.000 1.497 52 S CB 0.420 63.635 63.200 0.026 0.000 1.217 52 S HN 0.444 nan 8.310 nan 0.000 0.633 53 N N 2.965 121.526 118.700 -0.232 0.000 2.406 53 N HA 0.352 5.092 4.740 0.000 0.000 0.251 53 N C -0.549 174.795 175.510 -0.277 0.000 1.069 53 N CA 0.060 52.873 53.050 -0.395 0.000 0.947 53 N CB 0.593 38.514 38.487 -0.945 0.000 1.111 53 N HN 0.387 nan 8.380 nan 0.000 0.497 54 L N 1.465 122.606 121.223 -0.136 0.000 2.453 54 L HA 0.257 4.597 4.340 0.000 0.000 0.272 54 L C 1.183 178.052 176.870 -0.002 0.000 1.182 54 L CA -0.406 54.370 54.840 -0.107 0.000 0.858 54 L CB 0.242 42.220 42.059 -0.135 0.000 1.120 54 L HN 0.402 nan 8.230 nan 0.000 0.474 55 A N 2.775 125.590 122.820 -0.008 0.000 2.272 55 A HA 0.302 4.623 4.320 0.000 0.000 0.275 55 A C 0.369 177.899 177.584 -0.090 0.000 1.096 55 A CA -0.353 51.720 52.037 0.060 0.000 0.822 55 A CB 0.814 19.822 19.000 0.013 0.000 1.088 55 A HN 0.665 nan 8.150 nan 0.000 0.495 56 S N -0.573 115.095 115.700 -0.053 0.000 2.546 56 S HA 0.400 4.870 4.470 0.000 0.000 0.290 56 S C 1.300 175.833 174.600 -0.112 0.000 1.262 56 S CA 1.223 59.383 58.200 -0.067 0.000 1.083 56 S CB -0.470 62.709 63.200 -0.034 0.000 0.859 56 S HN 2.383 nan 8.310 nan 0.000 0.495 57 G N 3.026 111.750 108.800 -0.127 0.000 2.179 57 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 57 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 57 G C -0.031 174.709 174.900 -0.265 0.000 0.990 57 G CA -0.067 44.954 45.100 -0.131 0.000 0.646 57 G HN 0.927 nan 8.290 nan 0.000 0.517 58 V N 4.019 123.674 119.914 -0.431 0.000 2.385 58 V HA 0.452 4.572 4.120 0.000 0.000 0.269 58 V C -1.074 174.877 176.094 -0.238 0.000 1.043 58 V CA -1.311 60.599 62.300 -0.649 0.000 0.906 58 V CB 1.270 32.468 31.823 -1.041 0.000 0.995 58 V HN 0.292 nan 8.190 nan 0.000 0.467 59 P HA 0.084 nan 4.420 nan 0.000 0.268 59 P C 1.092 178.465 177.300 0.121 0.000 1.205 59 P CA 0.035 63.189 63.100 0.090 0.000 0.771 59 P CB 1.019 32.832 31.700 0.188 0.000 0.858 60 G N 3.275 112.105 108.800 0.051 0.000 2.501 60 G HA2 -0.264 3.696 3.960 0.000 0.000 0.220 60 G HA3 -0.264 3.696 3.960 0.000 0.000 0.220 60 G C 1.392 176.312 174.900 0.033 0.000 1.114 60 G CA 0.333 45.454 45.100 0.034 0.000 0.757 60 G HN 0.705 nan 8.290 nan 0.000 0.559 61 R N -1.143 119.365 120.500 0.014 0.000 2.285 61 R HA 0.111 4.451 4.340 0.000 0.000 0.213 61 R C -0.037 176.154 176.300 -0.182 0.000 1.068 61 R CA 0.175 56.213 56.100 -0.102 0.000 1.004 61 R CB -0.356 29.840 30.300 -0.174 0.000 0.873 61 R HN 0.233 nan 8.270 nan 0.000 0.467 62 F N 0.851 120.788 119.950 -0.022 0.000 2.404 62 F HA 0.363 4.890 4.527 0.000 0.000 0.345 62 F C 0.241 176.005 175.800 -0.059 0.000 1.110 62 F CA -0.354 57.628 58.000 -0.030 0.000 1.130 62 F CB 1.925 40.938 39.000 0.021 0.000 1.129 62 F HN -0.107 nan 8.300 nan 0.000 0.500 63 S N 1.807 117.568 115.700 0.102 0.000 2.547 63 S HA 0.797 5.267 4.470 0.000 0.000 0.281 63 S C -0.328 174.294 174.600 0.036 0.000 1.118 63 S CA -0.566 57.662 58.200 0.046 0.000 0.947 63 S CB 1.217 64.423 63.200 0.011 0.000 1.053 63 S HN 0.889 nan 8.310 nan 0.000 0.482 64 G N 1.224 110.059 108.800 0.058 0.000 2.489 64 G HA2 0.850 4.810 3.960 0.000 0.000 0.327 64 G HA3 0.850 4.810 3.960 0.000 0.000 0.327 64 G C -0.073 174.921 174.900 0.156 0.000 1.189 64 G CA -0.381 44.790 45.100 0.118 0.000 0.962 64 G HN 1.178 nan 8.290 nan 0.000 0.486 65 G N -2.105 106.844 108.800 0.249 0.000 2.328 65 G HA2 0.794 4.754 3.960 0.000 0.000 0.295 65 G HA3 0.794 4.754 3.960 0.000 0.000 0.295 65 G C -0.262 174.788 174.900 0.251 0.000 1.413 65 G CA 0.591 45.818 45.100 0.212 0.000 0.817 65 G HN 2.322 nan 8.290 nan 0.000 0.546 66 G N -1.478 107.396 108.800 0.123 0.000 2.353 66 G HA2 0.603 4.563 3.960 0.000 0.000 0.615 66 G HA3 0.603 4.563 3.960 0.000 0.000 0.615 66 G C -0.274 174.500 174.900 -0.210 0.000 1.280 66 G CA 0.665 45.707 45.100 -0.096 0.000 1.000 66 G HN 2.823 nan 8.290 nan 0.000 0.516 67 S N -1.644 113.662 115.700 -0.657 0.000 2.586 67 S HA 0.847 5.317 4.470 0.000 0.000 0.277 67 S C 1.021 175.315 174.600 -0.511 0.000 1.131 67 S CA 0.765 58.719 58.200 -0.409 0.000 0.848 67 S CB 1.207 64.351 63.200 -0.093 0.000 1.091 67 S HN 3.160 nan 8.310 nan 0.000 0.453 68 G N 2.038 110.769 108.800 -0.116 0.000 2.889 68 G HA2 -0.328 3.632 3.960 0.000 0.000 0.308 68 G HA3 -0.328 3.632 3.960 0.000 0.000 0.308 68 G C 0.842 175.765 174.900 0.038 0.000 1.248 68 G CA 1.312 46.395 45.100 -0.027 0.000 0.982 68 G HN 2.347 nan 8.290 nan 0.000 0.571 69 T N -2.363 112.140 114.554 -0.084 0.000 3.134 69 T HA 0.643 4.993 4.350 0.000 0.000 0.260 69 T C 0.368 175.045 174.700 -0.038 0.000 1.027 69 T CA 1.229 63.343 62.100 0.023 0.000 0.913 69 T CB 0.565 69.441 68.868 0.015 0.000 1.046 69 T HN 1.508 nan 8.240 nan 0.000 0.553 70 S N 0.010 115.478 115.700 -0.387 0.000 2.546 70 S HA 0.766 5.236 4.470 0.000 0.000 0.272 70 S C -1.981 172.162 174.600 -0.762 0.000 1.140 70 S CA -0.701 57.322 58.200 -0.294 0.000 0.920 70 S CB 0.876 63.979 63.200 -0.162 0.000 1.083 70 S HN 0.293 nan 8.310 nan 0.000 0.476 71 F N 1.162 121.170 119.950 0.096 0.000 2.685 71 F HA 0.778 5.305 4.527 0.000 0.000 0.315 71 F C 0.084 176.057 175.800 0.287 0.000 1.126 71 F CA -0.529 57.573 58.000 0.169 0.000 0.950 71 F CB 2.000 41.083 39.000 0.139 0.000 1.360 71 F HN 0.611 nan 8.300 nan 0.000 0.469 72 S N 1.170 117.213 115.700 0.572 0.000 2.552 72 S HA 0.654 5.124 4.470 0.000 0.000 0.272 72 S C -2.367 172.409 174.600 0.293 0.000 1.150 72 S CA -0.856 57.634 58.200 0.483 0.000 0.849 72 S CB 1.940 65.271 63.200 0.218 0.000 1.113 72 S HN 0.802 nan 8.310 nan 0.000 0.458 73 L N 2.616 123.766 121.223 -0.121 0.000 2.298 73 L HA 0.609 4.949 4.340 0.000 0.000 0.284 73 L C -0.821 175.881 176.870 -0.280 0.000 1.013 73 L CA 0.031 54.542 54.840 -0.547 0.000 0.824 73 L CB 1.219 42.378 42.059 -1.500 0.000 1.221 73 L HN 1.053 nan 8.230 nan 0.000 0.418 74 T N 5.987 120.451 114.554 -0.150 0.000 2.859 74 T HA 0.629 4.979 4.350 0.000 0.000 0.281 74 T C -0.040 174.564 174.700 -0.161 0.000 1.005 74 T CA -0.320 61.706 62.100 -0.124 0.000 1.025 74 T CB 1.859 70.684 68.868 -0.072 0.000 0.977 74 T HN 0.425 nan 8.240 nan 0.000 0.458 75 I N 2.452 122.875 120.570 -0.245 0.000 2.468 75 I HA 0.223 4.393 4.170 0.000 0.000 0.284 75 I C 1.238 177.186 176.117 -0.282 0.000 1.038 75 I CA -0.682 60.361 61.300 -0.428 0.000 1.083 75 I CB 1.890 39.573 38.000 -0.528 0.000 1.223 75 I HN 0.775 nan 8.210 nan 0.000 0.443 76 S N 4.768 120.318 115.700 -0.249 0.000 2.363 76 S HA 0.017 4.487 4.470 0.000 0.000 0.184 76 S C 1.233 175.740 174.600 -0.156 0.000 1.256 76 S CA 0.530 58.634 58.200 -0.159 0.000 1.818 76 S CB -0.713 62.414 63.200 -0.123 0.000 0.781 76 S HN 0.690 nan 8.310 nan 0.000 0.371 77 G N 2.112 110.829 108.800 -0.138 0.000 2.508 77 G HA2 0.477 4.437 3.960 0.000 0.000 0.301 77 G HA3 0.477 4.437 3.960 0.000 0.000 0.301 77 G C -0.313 174.506 174.900 -0.136 0.000 0.965 77 G CA -0.585 44.449 45.100 -0.111 0.000 1.339 77 G HN 0.494 nan 8.290 nan 0.000 0.455 78 V N 3.330 123.164 119.914 -0.134 0.000 2.617 78 V HA 0.028 4.149 4.120 0.000 0.000 0.304 78 V C 0.261 176.316 176.094 -0.064 0.000 1.040 78 V CA 0.260 62.485 62.300 -0.125 0.000 1.149 78 V CB 0.767 32.535 31.823 -0.091 0.000 0.914 78 V HN 0.616 nan 8.190 nan 0.000 0.487 79 E N 2.890 123.070 120.200 -0.033 0.000 2.221 79 E HA 0.520 4.870 4.350 0.000 0.000 0.268 79 E C 0.979 177.597 176.600 0.031 0.000 0.933 79 E CA -0.158 56.245 56.400 0.005 0.000 0.809 79 E CB 1.918 31.637 29.700 0.030 0.000 1.190 79 E HN 0.588 nan 8.360 nan 0.000 0.406 80 A N 2.235 125.067 122.820 0.019 0.000 1.948 80 A HA -0.271 4.049 4.320 0.000 0.000 0.220 80 A C 1.669 179.279 177.584 0.044 0.000 1.177 80 A CA 2.267 54.314 52.037 0.017 0.000 0.636 80 A CB -0.701 18.297 19.000 -0.004 0.000 0.815 80 A HN 0.731 nan 8.150 nan 0.000 0.449 81 E N -0.525 119.715 120.200 0.067 0.000 2.463 81 E HA -0.179 4.171 4.350 0.000 0.000 0.201 81 E C 0.364 177.048 176.600 0.141 0.000 1.045 81 E CA 1.111 57.567 56.400 0.093 0.000 0.872 81 E CB -0.278 29.492 29.700 0.116 0.000 0.797 81 E HN 0.511 nan 8.360 nan 0.000 0.538 82 D N 1.403 121.907 120.400 0.174 0.000 2.323 82 D HA 0.073 4.713 4.640 0.000 0.000 0.209 82 D C 0.368 176.804 176.300 0.228 0.000 0.973 82 D CA 0.670 54.843 54.000 0.289 0.000 0.874 82 D CB 0.061 41.054 40.800 0.321 0.000 0.930 82 D HN 0.307 nan 8.370 nan 0.000 0.521 83 A N 0.736 123.628 122.820 0.120 0.000 2.526 83 A HA 0.466 4.786 4.320 0.000 0.000 0.267 83 A C 0.465 178.053 177.584 0.006 0.000 1.095 83 A CA 0.605 52.692 52.037 0.083 0.000 0.775 83 A CB -0.280 18.747 19.000 0.044 0.000 1.036 83 A HN 0.220 nan 8.150 nan 0.000 0.510 84 A N 2.333 125.134 122.820 -0.031 0.000 2.457 84 A HA 0.762 5.082 4.320 0.000 0.000 0.305 84 A C -0.301 177.099 177.584 -0.307 0.000 1.110 84 A CA -0.332 51.568 52.037 -0.229 0.000 0.616 84 A CB 0.241 18.981 19.000 -0.433 0.000 1.371 84 A HN 0.823 nan 8.150 nan 0.000 0.525 85 T N 0.978 115.268 114.554 -0.440 0.000 2.797 85 T HA 0.630 4.980 4.350 0.000 0.000 0.279 85 T C -1.518 172.773 174.700 -0.681 0.000 0.991 85 T CA 0.265 62.109 62.100 -0.427 0.000 0.979 85 T CB 0.320 68.980 68.868 -0.347 0.000 0.943 85 T HN 0.343 nan 8.240 nan 0.000 0.444 86 Y N 2.070 122.181 120.300 -0.316 0.000 2.341 86 Y HA 0.553 5.103 4.550 0.000 0.000 0.337 86 Y C -0.512 175.350 175.900 -0.065 0.000 1.014 86 Y CA -0.950 57.080 58.100 -0.116 0.000 1.111 86 Y CB 0.993 39.441 38.460 -0.019 0.000 1.194 86 Y HN 0.566 nan 8.280 nan 0.000 0.462 87 Y N 1.535 122.147 120.300 0.521 0.000 2.425 87 Y HA 0.536 5.086 4.550 0.000 0.000 0.344 87 Y C -0.091 176.044 175.900 0.391 0.000 0.969 87 Y CA -1.592 56.765 58.100 0.429 0.000 1.052 87 Y CB 1.320 39.978 38.460 0.329 0.000 1.215 87 Y HN 0.698 nan 8.280 nan 0.000 0.451 88 c N 1.908 120.583 118.600 0.125 0.000 2.364 88 c HA 0.774 5.344 4.570 0.000 0.000 0.356 88 c C -0.403 173.629 174.090 -0.097 0.000 1.201 88 c CA -0.731 55.352 56.329 -0.410 0.000 2.227 88 c CB 1.187 43.085 42.510 -1.020 0.000 2.387 88 c HN 0.834 nan 8.230 nan 0.000 0.546 89 Q N 1.757 121.449 119.800 -0.180 0.000 2.389 89 Q HA 0.506 4.846 4.340 0.000 0.000 0.277 89 Q C -1.749 174.078 176.000 -0.288 0.000 1.082 89 Q CA -0.044 55.582 55.803 -0.295 0.000 0.810 89 Q CB 2.375 30.977 28.738 -0.226 0.000 1.374 89 Q HN 0.967 nan 8.270 nan 0.000 0.422 90 Q N 2.982 122.596 119.800 -0.311 0.000 2.421 90 Q HA 0.278 4.618 4.340 0.000 0.000 0.280 90 Q C -1.957 173.996 176.000 -0.079 0.000 1.085 90 Q CA -0.361 55.334 55.803 -0.179 0.000 0.807 90 Q CB 1.546 30.177 28.738 -0.178 0.000 1.405 90 Q HN 0.814 nan 8.270 nan 0.000 0.419 91 Y N 1.498 121.725 120.300 -0.121 0.000 2.919 91 Y HA 0.306 4.856 4.550 0.000 0.000 0.245 91 Y C 0.011 175.894 175.900 -0.029 0.000 0.959 91 Y CA -0.316 57.736 58.100 -0.080 0.000 1.118 91 Y CB 0.292 38.714 38.460 -0.064 0.000 1.224 91 Y HN 0.583 nan 8.280 nan 0.000 0.658 92 S N -0.720 115.028 115.700 0.080 0.000 2.421 92 S HA 0.031 4.501 4.470 0.000 0.000 0.224 92 S C 0.981 175.597 174.600 0.026 0.000 1.035 92 S CA 0.823 59.026 58.200 0.004 0.000 0.953 92 S CB 0.154 63.326 63.200 -0.046 0.000 0.810 92 S HN 0.515 nan 8.310 nan 0.000 0.497 93 S N 0.265 116.003 115.700 0.063 0.000 2.713 93 S HA 0.424 4.894 4.470 0.000 0.000 0.283 93 S C 0.622 175.324 174.600 0.171 0.000 1.161 93 S CA -0.706 57.548 58.200 0.091 0.000 0.999 93 S CB 0.716 63.955 63.200 0.064 0.000 1.039 93 S HN 0.388 nan 8.310 nan 0.000 0.548 94 H N 1.692 120.804 119.070 0.070 0.000 2.419 94 H HA 0.013 4.569 4.556 0.000 0.000 0.297 94 H C -1.506 173.908 175.328 0.143 0.000 1.044 94 H CA 1.196 57.309 56.048 0.108 0.000 1.178 94 H CB -1.318 28.482 29.762 0.064 0.000 1.407 94 H HN 0.392 nan 8.280 nan 0.000 0.574 95 P HA -0.016 nan 4.420 nan 0.000 0.257 95 P C -0.699 176.551 177.300 -0.084 0.000 1.227 95 P CA 0.125 63.200 63.100 -0.041 0.000 0.981 95 P CB -0.447 31.267 31.700 0.023 0.000 1.044 96 L N 3.055 124.147 121.223 -0.220 0.000 2.578 96 L HA 0.314 4.654 4.340 0.000 0.000 0.279 96 L C 0.246 176.925 176.870 -0.319 0.000 1.227 96 L CA 0.768 55.382 54.840 -0.377 0.000 0.900 96 L CB -0.522 40.974 42.059 -0.939 0.000 1.144 96 L HN 0.364 nan 8.230 nan 0.000 0.496 97 T N 0.772 115.128 114.554 -0.329 0.000 2.916 97 T HA 0.786 5.136 4.350 0.000 0.000 0.292 97 T C -0.476 173.952 174.700 -0.453 0.000 1.064 97 T CA -0.651 61.301 62.100 -0.248 0.000 1.011 97 T CB 1.094 69.907 68.868 -0.090 0.000 1.152 97 T HN 0.439 nan 8.240 nan 0.000 0.510 98 F N -0.326 119.573 119.950 -0.084 0.000 2.561 98 F HA 0.711 5.238 4.527 0.000 0.000 0.321 98 F C 1.133 176.934 175.800 0.002 0.000 1.065 98 F CA -0.662 57.302 58.000 -0.060 0.000 0.934 98 F CB 1.918 40.828 39.000 -0.150 0.000 1.215 98 F HN 1.029 nan 8.300 nan 0.000 0.471 99 G N 0.114 109.058 108.800 0.241 0.000 2.588 99 G HA2 0.376 4.336 3.960 0.000 0.000 0.278 99 G HA3 0.376 4.336 3.960 0.000 0.000 0.278 99 G C 1.017 176.083 174.900 0.278 0.000 1.307 99 G CA -0.198 45.019 45.100 0.195 0.000 1.016 99 G HN 0.907 nan 8.290 nan 0.000 0.503 100 G N -1.452 107.473 108.800 0.208 0.000 2.448 100 G HA2 0.430 4.390 3.960 0.000 0.000 0.218 100 G HA3 0.430 4.390 3.960 0.000 0.000 0.218 100 G C 1.006 176.051 174.900 0.242 0.000 1.135 100 G CA 1.052 46.272 45.100 0.199 0.000 0.784 100 G HN 2.051 nan 8.290 nan 0.000 0.543 101 G N -1.932 106.986 108.800 0.197 0.000 2.907 101 G HA2 0.161 4.121 3.960 0.000 0.000 0.686 101 G HA3 0.161 4.121 3.960 0.000 0.000 0.686 101 G C -0.575 174.310 174.900 -0.026 0.000 1.115 101 G CA -0.323 44.723 45.100 -0.090 0.000 0.760 101 G HN 0.590 nan 8.290 nan 0.000 0.620 102 T N 2.571 117.119 114.554 -0.009 0.000 2.809 102 T HA 0.505 4.855 4.350 0.000 0.000 0.284 102 T C 0.244 174.982 174.700 0.062 0.000 0.992 102 T CA -0.576 61.563 62.100 0.066 0.000 0.957 102 T CB 1.570 70.516 68.868 0.131 0.000 0.942 102 T HN 0.639 nan 8.240 nan 0.000 0.439 103 K N 3.425 123.847 120.400 0.038 0.000 2.262 103 K HA 0.387 4.707 4.320 0.000 0.000 0.282 103 K C -0.701 175.952 176.600 0.088 0.000 1.066 103 K CA -0.761 55.551 56.287 0.041 0.000 0.901 103 K CB 0.458 32.968 32.500 0.017 0.000 1.089 103 K HN 0.336 nan 8.250 nan 0.000 0.476 104 L N 4.897 126.204 121.223 0.140 0.000 2.265 104 L HA 0.229 4.569 4.340 0.000 0.000 0.288 104 L C -0.841 176.093 176.870 0.107 0.000 1.058 104 L CA 0.446 55.366 54.840 0.133 0.000 0.809 104 L CB 0.786 42.965 42.059 0.200 0.000 1.179 104 L HN 0.592 nan 8.230 nan 0.000 0.429 105 E N 5.437 125.696 120.200 0.099 0.000 2.199 105 E HA 0.377 4.727 4.350 0.000 0.000 0.269 105 E C -1.186 175.477 176.600 0.105 0.000 0.899 105 E CA -1.066 55.403 56.400 0.115 0.000 0.772 105 E CB 2.094 31.891 29.700 0.162 0.000 1.155 105 E HN 0.359 nan 8.360 nan 0.000 0.408 106 L N 2.296 123.567 121.223 0.079 0.000 2.395 106 L HA 0.330 4.670 4.340 0.000 0.000 0.269 106 L C 0.354 177.259 176.870 0.058 0.000 1.133 106 L CA 0.085 54.949 54.840 0.041 0.000 0.812 106 L CB 0.513 42.566 42.059 -0.010 0.000 1.125 106 L HN 0.485 nan 8.230 nan 0.000 0.452 107 K N 2.378 122.789 120.400 0.017 0.000 2.110 107 K HA 0.627 4.947 4.320 0.000 0.000 0.263 107 K C -0.483 175.948 176.600 -0.283 0.000 0.975 107 K CA -0.568 55.714 56.287 -0.008 0.000 0.895 107 K CB 1.627 34.172 32.500 0.075 0.000 1.060 107 K HN 0.758 nan 8.250 nan 0.000 0.448 108 R N 0.715 120.771 120.500 -0.741 0.000 2.810 108 R HA 0.582 4.922 4.340 0.000 0.000 0.266 108 R C -1.381 174.620 176.300 -0.497 0.000 1.061 108 R CA -1.064 54.664 56.100 -0.619 0.000 0.943 108 R CB 0.673 30.602 30.300 -0.617 0.000 1.237 108 R HN 0.466 nan 8.270 nan 0.000 0.459 109 A N 1.338 124.018 122.820 -0.233 0.000 2.520 109 A HA 0.161 4.481 4.320 0.000 0.000 0.245 109 A C -0.566 177.053 177.584 0.058 0.000 1.072 109 A CA -0.052 51.952 52.037 -0.055 0.000 0.761 109 A CB -0.349 18.636 19.000 -0.025 0.000 1.004 109 A HN 0.638 nan 8.150 nan 0.000 0.499 110 D N 0.718 121.239 120.400 0.202 0.000 2.601 110 D HA 0.333 4.973 4.640 0.000 0.000 0.229 110 D C 0.237 176.695 176.300 0.264 0.000 1.140 110 D CA 2.011 56.211 54.000 0.333 0.000 0.862 110 D CB 0.458 41.397 40.800 0.232 0.000 1.192 110 D HN 0.814 nan 8.370 nan 0.000 0.480 111 A N 1.182 124.209 122.820 0.346 0.000 2.437 111 A HA 0.670 4.990 4.320 0.000 0.000 0.293 111 A C -0.398 177.343 177.584 0.261 0.000 1.038 111 A CA -0.563 51.621 52.037 0.245 0.000 0.708 111 A CB 1.382 20.499 19.000 0.195 0.000 1.251 111 A HN 0.568 nan 8.150 nan 0.000 0.409 112 A N 4.003 126.927 122.820 0.174 0.000 2.407 112 A HA 0.687 5.007 4.320 0.000 0.000 0.248 112 A C -2.173 175.450 177.584 0.065 0.000 1.082 112 A CA -1.063 51.038 52.037 0.107 0.000 0.785 112 A CB -0.313 18.738 19.000 0.086 0.000 1.020 112 A HN 0.597 nan 8.150 nan 0.000 0.489 113 P HA 0.243 nan 4.420 nan 0.000 0.282 113 P C -0.604 176.721 177.300 0.041 0.000 1.249 113 P CA -0.081 63.057 63.100 0.065 0.000 0.806 113 P CB 0.922 32.555 31.700 -0.111 0.000 0.984 114 T N 1.886 116.489 114.554 0.081 0.000 2.733 114 T HA 0.293 4.643 4.350 0.000 0.000 0.294 114 T C 0.249 174.986 174.700 0.062 0.000 0.956 114 T CA -0.299 61.834 62.100 0.055 0.000 0.987 114 T CB 0.312 69.215 68.868 0.058 0.000 0.920 114 T HN 0.093 nan 8.240 nan 0.000 0.470 115 V N 3.409 123.337 119.914 0.023 0.000 2.539 115 V HA 0.645 4.765 4.120 0.000 0.000 0.292 115 V C 0.196 176.295 176.094 0.008 0.000 1.045 115 V CA -0.546 61.761 62.300 0.011 0.000 0.945 115 V CB 1.745 33.538 31.823 -0.050 0.000 0.993 115 V HN 0.936 nan 8.190 nan 0.000 0.464 116 S N 4.077 119.792 115.700 0.026 0.000 2.572 116 S HA 0.643 5.113 4.470 0.000 0.000 0.274 116 S C -0.854 173.639 174.600 -0.179 0.000 1.150 116 S CA -0.379 57.763 58.200 -0.096 0.000 0.944 116 S CB 1.799 65.020 63.200 0.036 0.000 1.071 116 S HN 0.689 nan 8.310 nan 0.000 0.479 117 I N 2.894 123.243 120.570 -0.369 0.000 2.509 117 I HA 0.689 4.859 4.170 0.000 0.000 0.293 117 I C -1.943 173.893 176.117 -0.468 0.000 1.020 117 I CA -1.032 60.155 61.300 -0.189 0.000 1.088 117 I CB 0.958 38.997 38.000 0.066 0.000 1.267 117 I HN 0.563 nan 8.210 nan 0.000 0.430 118 F N 7.726 127.649 119.950 -0.046 0.000 2.518 118 F HA 0.580 5.107 4.527 0.000 0.000 0.323 118 F C -2.198 173.434 175.800 -0.280 0.000 1.129 118 F CA -2.129 55.768 58.000 -0.172 0.000 0.920 118 F CB 1.366 40.290 39.000 -0.128 0.000 1.160 118 F HN 0.256 nan 8.300 nan 0.000 0.440 119 P HA 0.297 nan 4.420 nan 0.000 0.277 119 P C -2.749 174.415 177.300 -0.226 0.000 1.271 119 P CA -1.737 61.075 63.100 -0.480 0.000 0.795 119 P CB 0.226 31.455 31.700 -0.785 0.000 1.101 120 P HA 0.062 nan 4.420 nan 0.000 0.271 120 P C 0.071 177.274 177.300 -0.163 0.000 1.218 120 P CA 0.128 63.062 63.100 -0.277 0.000 0.780 120 P CB 0.079 31.494 31.700 -0.474 0.000 0.901 121 S N 0.570 116.197 115.700 -0.122 0.000 2.585 121 S HA 0.071 4.542 4.470 0.000 0.000 0.273 121 S C 1.368 175.930 174.600 -0.063 0.000 1.339 121 S CA 0.037 58.192 58.200 -0.075 0.000 1.028 121 S CB 0.286 63.446 63.200 -0.066 0.000 0.906 121 S HN 0.509 nan 8.310 nan 0.000 0.528 122 S N 0.857 116.537 115.700 -0.033 0.000 2.447 122 S HA -0.140 4.330 4.470 0.000 0.000 0.233 122 S C 1.261 175.848 174.600 -0.022 0.000 1.006 122 S CA 0.963 59.153 58.200 -0.017 0.000 0.957 122 S CB -0.617 62.582 63.200 -0.002 0.000 0.773 122 S HN 0.775 nan 8.310 nan 0.000 0.507 123 E N 1.645 121.827 120.200 -0.029 0.000 2.077 123 E HA -0.139 4.211 4.350 0.000 0.000 0.193 123 E C 2.226 178.804 176.600 -0.036 0.000 0.989 123 E CA 1.377 57.760 56.400 -0.029 0.000 0.800 123 E CB -0.343 29.339 29.700 -0.031 0.000 0.746 123 E HN 0.760 nan 8.360 nan 0.000 0.452 124 Q N 0.157 119.924 119.800 -0.054 0.000 2.119 124 Q HA -0.116 4.224 4.340 0.000 0.000 0.201 124 Q C 2.034 177.998 176.000 -0.060 0.000 0.972 124 Q CA 0.891 56.654 55.803 -0.067 0.000 0.847 124 Q CB 0.008 28.686 28.738 -0.100 0.000 0.903 124 Q HN 0.296 nan 8.270 nan 0.000 0.433 125 L N -0.148 121.042 121.223 -0.055 0.000 2.056 125 L HA -0.140 4.200 4.340 0.000 0.000 0.207 125 L C 2.245 179.112 176.870 -0.005 0.000 1.078 125 L CA 1.423 56.248 54.840 -0.026 0.000 0.749 125 L CB -0.381 41.677 42.059 -0.001 0.000 0.901 125 L HN 0.211 nan 8.230 nan 0.000 0.433 126 T N -1.309 113.241 114.554 -0.007 0.000 3.051 126 T HA -0.094 4.256 4.350 0.000 0.000 0.269 126 T C 1.801 176.497 174.700 -0.006 0.000 1.127 126 T CA 1.251 63.350 62.100 -0.001 0.000 1.107 126 T CB -0.135 68.732 68.868 -0.002 0.000 0.898 126 T HN 0.461 nan 8.240 nan 0.000 0.517 127 S N -0.211 115.481 115.700 -0.014 0.000 2.540 127 S HA 0.440 4.910 4.470 0.000 0.000 0.218 127 S C 1.789 176.381 174.600 -0.013 0.000 0.977 127 S CA 0.514 58.705 58.200 -0.015 0.000 0.918 127 S CB 0.070 63.256 63.200 -0.023 0.000 0.806 127 S HN 0.577 nan 8.310 nan 0.000 0.496 128 G N -0.016 108.779 108.800 -0.009 0.000 2.241 128 G HA2 -0.103 3.857 3.960 0.000 0.000 0.244 128 G HA3 -0.103 3.857 3.960 0.000 0.000 0.244 128 G C 0.465 175.359 174.900 -0.009 0.000 0.998 128 G CA -0.127 44.971 45.100 -0.002 0.000 0.621 128 G HN 1.144 nan 8.290 nan 0.000 0.519 129 G N -0.734 108.047 108.800 -0.033 0.000 2.601 129 G HA2 0.876 4.836 3.960 0.000 0.000 0.317 129 G HA3 0.876 4.836 3.960 0.000 0.000 0.317 129 G C -0.358 174.481 174.900 -0.102 0.000 1.246 129 G CA 0.022 45.090 45.100 -0.053 0.000 1.012 129 G HN 1.723 nan 8.290 nan 0.000 0.494 130 A N -0.119 122.610 122.820 -0.151 0.000 2.509 130 A HA 0.661 4.981 4.320 0.000 0.000 0.282 130 A C -0.524 176.869 177.584 -0.319 0.000 1.054 130 A CA -0.417 51.437 52.037 -0.305 0.000 0.820 130 A CB 1.067 19.798 19.000 -0.448 0.000 1.333 130 A HN 0.800 nan 8.150 nan 0.000 0.409 131 S N 0.885 116.398 115.700 -0.311 0.000 2.454 131 S HA 0.632 5.102 4.470 0.000 0.000 0.306 131 S C -0.306 174.114 174.600 -0.299 0.000 1.100 131 S CA -0.563 57.468 58.200 -0.283 0.000 1.087 131 S CB 1.634 64.714 63.200 -0.200 0.000 1.019 131 S HN 0.738 nan 8.310 nan 0.000 0.480 132 V N 3.844 123.556 119.914 -0.337 0.000 2.347 132 V HA 0.427 4.547 4.120 0.000 0.000 0.280 132 V C -0.175 175.887 176.094 -0.053 0.000 1.021 132 V CA -0.637 61.546 62.300 -0.194 0.000 0.847 132 V CB 1.232 32.888 31.823 -0.278 0.000 0.990 132 V HN 0.680 nan 8.190 nan 0.000 0.444 133 V N 3.763 123.733 119.914 0.093 0.000 2.612 133 V HA 0.498 4.618 4.120 0.000 0.000 0.301 133 V C -0.099 176.099 176.094 0.174 0.000 1.046 133 V CA -0.457 61.873 62.300 0.050 0.000 0.946 133 V CB 1.865 33.503 31.823 -0.308 0.000 1.003 133 V HN 0.981 nan 8.190 nan 0.000 0.459 134 c N 5.394 124.016 118.600 0.037 0.000 2.431 134 c HA 0.720 5.290 4.570 0.000 0.000 0.321 134 c C -1.127 172.886 174.090 -0.128 0.000 1.202 134 c CA -0.635 55.663 56.329 -0.051 0.000 1.398 134 c CB 0.177 42.559 42.510 -0.212 0.000 2.047 134 c HN 0.679 nan 8.230 nan 0.000 0.465 135 F N 6.200 126.243 119.950 0.156 0.000 2.426 135 F HA 0.633 5.160 4.527 0.000 0.000 0.348 135 F C -0.189 175.642 175.800 0.052 0.000 1.124 135 F CA -0.966 57.101 58.000 0.112 0.000 1.008 135 F CB 1.464 40.573 39.000 0.182 0.000 1.139 135 F HN 0.281 nan 8.300 nan 0.000 0.452 136 L N 5.288 126.647 121.223 0.227 0.000 2.335 136 L HA 0.422 4.762 4.340 0.000 0.000 0.268 136 L C -0.417 176.644 176.870 0.319 0.000 1.037 136 L CA -0.314 54.614 54.840 0.148 0.000 0.895 136 L CB 0.068 42.096 42.059 -0.052 0.000 1.266 136 L HN 0.405 nan 8.230 nan 0.000 0.439 137 N N 1.733 120.578 118.700 0.242 0.000 2.404 137 N HA 0.379 5.119 4.740 0.000 0.000 0.297 137 N C 0.102 175.699 175.510 0.144 0.000 1.163 137 N CA -0.792 52.357 53.050 0.166 0.000 0.864 137 N CB 1.406 39.930 38.487 0.062 0.000 1.247 137 N HN 0.411 nan 8.380 nan 0.000 0.510 138 N N -0.932 117.776 118.700 0.014 0.000 2.747 138 N HA -0.201 4.539 4.740 0.000 0.000 0.249 138 N C -0.972 174.565 175.510 0.045 0.000 1.107 138 N CA 0.497 53.535 53.050 -0.020 0.000 0.707 138 N CB -1.529 36.962 38.487 0.006 0.000 1.054 138 N HN 0.493 nan 8.380 nan 0.000 0.555 139 F N -2.220 117.761 119.950 0.051 0.000 2.370 139 F HA 0.582 5.109 4.527 0.000 0.000 0.324 139 F C 1.316 177.272 175.800 0.260 0.000 1.116 139 F CA -0.983 57.045 58.000 0.047 0.000 1.123 139 F CB 0.430 39.288 39.000 -0.236 0.000 1.238 139 F HN -0.069 nan 8.300 nan 0.000 0.536 140 Y N 1.416 121.930 120.300 0.356 0.000 2.296 140 Y HA 0.414 4.964 4.550 0.000 0.000 0.271 140 Y C -2.134 174.086 175.900 0.533 0.000 1.102 140 Y CA -0.741 57.541 58.100 0.303 0.000 1.147 140 Y CB -1.329 37.262 38.460 0.218 0.000 1.070 140 Y HN 0.340 nan 8.280 nan 0.000 0.495 141 P HA -0.016 nan 4.420 nan 0.000 0.253 141 P C 0.328 177.739 177.300 0.184 0.000 1.170 141 P CA 0.719 63.608 63.100 -0.352 0.000 0.806 141 P CB 0.189 31.793 31.700 -0.160 0.000 0.775 142 K N 3.183 123.582 120.400 -0.002 0.000 2.207 142 K HA -0.202 4.118 4.320 0.000 0.000 0.208 142 K C 0.131 176.892 176.600 0.267 0.000 1.046 142 K CA 1.301 57.557 56.287 -0.052 0.000 0.929 142 K CB -0.141 32.046 32.500 -0.522 0.000 0.720 142 K HN 0.534 nan 8.250 nan 0.000 0.463 143 D N 0.999 121.473 120.400 0.124 0.000 2.358 143 D HA 0.094 4.734 4.640 0.000 0.000 0.258 143 D C -0.077 176.341 176.300 0.198 0.000 1.223 143 D CA 0.581 54.646 54.000 0.109 0.000 0.886 143 D CB 0.888 41.672 40.800 -0.026 0.000 1.120 143 D HN 0.215 nan 8.370 nan 0.000 0.482 144 I N 1.565 122.287 120.570 0.252 0.000 3.004 144 I HA 0.224 4.394 4.170 0.000 0.000 0.305 144 I C -1.635 174.547 176.117 0.109 0.000 1.312 144 I CA -0.843 60.532 61.300 0.125 0.000 0.992 144 I CB 2.427 40.291 38.000 -0.226 0.000 1.282 144 I HN 0.125 nan 8.210 nan 0.000 0.449 145 N N 3.797 122.502 118.700 0.008 0.000 2.295 145 N HA 0.622 5.362 4.740 0.000 0.000 0.293 145 N C -1.610 173.860 175.510 -0.067 0.000 1.040 145 N CA -0.432 52.623 53.050 0.009 0.000 0.840 145 N CB 2.591 41.082 38.487 0.007 0.000 1.468 145 N HN 0.159 nan 8.380 nan 0.000 0.478 146 V N 1.214 121.088 119.914 -0.067 0.000 2.555 146 V HA 0.558 4.678 4.120 0.000 0.000 0.302 146 V C -0.264 175.759 176.094 -0.118 0.000 1.038 146 V CA -0.701 61.505 62.300 -0.158 0.000 0.887 146 V CB 1.724 33.428 31.823 -0.199 0.000 0.991 146 V HN 0.600 nan 8.190 nan 0.000 0.434 147 K N 3.126 123.410 120.400 -0.193 0.000 2.565 147 K HA 0.417 4.737 4.320 0.000 0.000 0.249 147 K C -1.942 174.573 176.600 -0.143 0.000 0.958 147 K CA -0.524 55.708 56.287 -0.091 0.000 0.806 147 K CB 1.485 33.957 32.500 -0.047 0.000 1.194 147 K HN 0.637 nan 8.250 nan 0.000 0.434 148 W N 3.691 124.987 121.300 -0.006 0.000 2.351 148 W HA 0.388 5.048 4.660 0.000 0.000 0.311 148 W C -0.045 176.464 176.519 -0.016 0.000 1.168 148 W CA -0.456 56.889 57.345 0.000 0.000 1.200 148 W CB 1.271 30.741 29.460 0.017 0.000 1.221 148 W HN 0.210 nan 8.180 nan 0.000 0.519 149 K N 4.267 124.799 120.400 0.220 0.000 2.426 149 K HA 0.500 4.820 4.320 0.000 0.000 0.254 149 K C -0.901 175.715 176.600 0.026 0.000 0.936 149 K CA -0.733 55.602 56.287 0.079 0.000 0.801 149 K CB 1.742 34.246 32.500 0.006 0.000 1.139 149 K HN 0.352 nan 8.250 nan 0.000 0.424 150 I N 2.980 123.503 120.570 -0.077 0.000 2.339 150 I HA 0.085 4.255 4.170 0.000 0.000 0.290 150 I C -0.241 175.708 176.117 -0.279 0.000 0.994 150 I CA -0.401 60.730 61.300 -0.282 0.000 1.191 150 I CB 1.354 39.118 38.000 -0.393 0.000 1.343 150 I HN 0.679 nan 8.210 nan 0.000 0.458 151 D N 5.709 125.932 120.400 -0.295 0.000 2.686 151 D HA -0.201 4.439 4.640 0.000 0.000 0.235 151 D C 1.169 177.401 176.300 -0.113 0.000 1.160 151 D CA 1.531 55.423 54.000 -0.179 0.000 0.645 151 D CB -0.700 40.031 40.800 -0.114 0.000 1.039 151 D HN 1.155 nan 8.370 nan 0.000 0.423 152 G N -0.894 107.845 108.800 -0.102 0.000 2.184 152 G HA2 -0.308 3.652 3.960 0.000 0.000 0.264 152 G HA3 -0.308 3.652 3.960 0.000 0.000 0.264 152 G C 0.288 175.158 174.900 -0.051 0.000 0.975 152 G CA 0.788 45.849 45.100 -0.065 0.000 0.642 152 G HN 0.882 nan 8.290 nan 0.000 0.536 153 S N -0.374 115.289 115.700 -0.062 0.000 2.482 153 S HA 0.552 5.022 4.470 0.000 0.000 0.303 153 S C 0.021 174.605 174.600 -0.026 0.000 1.091 153 S CA -0.086 58.088 58.200 -0.043 0.000 1.057 153 S CB 1.527 64.696 63.200 -0.051 0.000 1.031 153 S HN 0.473 nan 8.310 nan 0.000 0.485 154 E N 2.321 122.519 120.200 -0.003 0.000 2.417 154 E HA 0.122 4.472 4.350 0.000 0.000 0.261 154 E C -0.222 176.399 176.600 0.034 0.000 1.000 154 E CA -0.117 56.298 56.400 0.025 0.000 0.919 154 E CB 0.444 30.158 29.700 0.023 0.000 0.955 154 E HN 0.406 nan 8.360 nan 0.000 0.455 155 R N 3.056 123.602 120.500 0.078 0.000 2.460 155 R HA 0.170 4.510 4.340 0.000 0.000 0.303 155 R C 0.090 176.446 176.300 0.094 0.000 0.968 155 R CA -0.040 56.100 56.100 0.068 0.000 0.889 155 R CB 1.048 31.390 30.300 0.070 0.000 1.123 155 R HN 0.611 nan 8.270 nan 0.000 0.455 156 Q N 1.537 121.368 119.800 0.053 0.000 2.459 156 Q HA 0.239 4.579 4.340 0.000 0.000 0.260 156 Q C -0.346 175.672 176.000 0.031 0.000 0.828 156 Q CA -0.043 55.794 55.803 0.057 0.000 0.987 156 Q CB 0.398 29.163 28.738 0.046 0.000 1.216 156 Q HN 0.510 nan 8.270 nan 0.000 0.558 157 N N 0.939 119.644 118.700 0.009 0.000 2.513 157 N HA 0.207 4.947 4.740 0.000 0.000 0.268 157 N C 0.872 176.362 175.510 -0.034 0.000 1.180 157 N CA 1.346 54.393 53.050 -0.005 0.000 0.948 157 N CB 1.093 39.578 38.487 -0.003 0.000 1.083 157 N HN 0.454 nan 8.380 nan 0.000 0.455 158 G N 0.287 109.066 108.800 -0.036 0.000 2.176 158 G HA2 -0.256 3.704 3.960 0.000 0.000 0.253 158 G HA3 -0.256 3.704 3.960 0.000 0.000 0.253 158 G C -0.076 174.760 174.900 -0.107 0.000 0.979 158 G CA 0.041 45.099 45.100 -0.071 0.000 0.641 158 G HN 0.475 nan 8.290 nan 0.000 0.530 159 V N 1.035 120.909 119.914 -0.067 0.000 2.488 159 V HA 0.606 4.726 4.120 0.000 0.000 0.277 159 V C 0.383 176.495 176.094 0.029 0.000 1.046 159 V CA -0.240 62.036 62.300 -0.039 0.000 0.986 159 V CB 1.561 33.438 31.823 0.091 0.000 0.989 159 V HN 0.373 nan 8.190 nan 0.000 0.475 160 L N 6.382 127.625 121.223 0.034 0.000 2.342 160 L HA 0.518 4.858 4.340 0.000 0.000 0.276 160 L C -0.209 176.720 176.870 0.099 0.000 0.997 160 L CA 0.253 55.128 54.840 0.058 0.000 0.838 160 L CB 1.109 43.181 42.059 0.021 0.000 1.224 160 L HN 0.668 nan 8.230 nan 0.000 0.416 161 N N 2.252 121.029 118.700 0.129 0.000 2.417 161 N HA 0.746 5.486 4.740 0.000 0.000 0.300 161 N C -1.260 174.351 175.510 0.168 0.000 1.102 161 N CA -0.592 52.534 53.050 0.127 0.000 0.886 161 N CB 1.881 40.471 38.487 0.172 0.000 1.203 161 N HN 0.460 nan 8.380 nan 0.000 0.496 162 S N 0.778 116.531 115.700 0.088 0.000 2.541 162 S HA 0.663 5.133 4.470 0.000 0.000 0.271 162 S C -2.203 172.459 174.600 0.103 0.000 1.133 162 S CA -0.677 57.645 58.200 0.204 0.000 0.876 162 S CB 0.584 63.872 63.200 0.147 0.000 1.105 162 S HN 0.522 nan 8.310 nan 0.000 0.470 163 W N 1.705 123.064 121.300 0.098 0.000 2.915 163 W HA 0.551 5.211 4.660 0.000 0.000 0.337 163 W C 0.360 176.933 176.519 0.090 0.000 1.102 163 W CA -0.567 56.841 57.345 0.105 0.000 1.224 163 W CB 1.239 30.743 29.460 0.073 0.000 1.416 163 W HN 0.784 nan 8.180 nan 0.000 0.503 164 T N -1.949 112.796 114.554 0.318 0.000 2.862 164 T HA 0.419 4.769 4.350 0.000 0.000 0.276 164 T C 0.034 174.900 174.700 0.276 0.000 0.974 164 T CA -0.720 61.510 62.100 0.218 0.000 0.966 164 T CB 1.266 70.211 68.868 0.128 0.000 1.072 164 T HN 0.349 nan 8.240 nan 0.000 0.538 165 D N 0.128 120.644 120.400 0.193 0.000 2.433 165 D HA 0.108 4.748 4.640 0.000 0.000 0.255 165 D C 0.230 176.633 176.300 0.173 0.000 1.226 165 D CA -0.333 53.797 54.000 0.217 0.000 1.015 165 D CB 0.627 41.494 40.800 0.112 0.000 1.091 165 D HN 0.593 nan 8.370 nan 0.000 0.527 166 Q N 0.904 120.751 119.800 0.078 0.000 2.330 166 Q HA -0.044 4.296 4.340 0.000 0.000 0.279 166 Q C -0.335 175.548 176.000 -0.196 0.000 1.024 166 Q CA 0.018 55.605 55.803 -0.361 0.000 0.900 166 Q CB 0.669 29.232 28.738 -0.291 0.000 1.221 166 Q HN 0.296 nan 8.270 nan 0.000 0.396 167 D N 1.506 121.761 120.400 -0.242 0.000 2.390 167 D HA -0.025 4.616 4.640 0.000 0.000 0.249 167 D C 0.517 176.754 176.300 -0.105 0.000 1.144 167 D CA 0.188 54.106 54.000 -0.136 0.000 0.880 167 D CB 1.144 41.865 40.800 -0.132 0.000 1.182 167 D HN 0.686 nan 8.370 nan 0.000 0.451 168 S N 4.486 120.147 115.700 -0.066 0.000 2.359 168 S HA -0.219 4.251 4.470 0.000 0.000 0.224 168 S C 1.765 176.336 174.600 -0.047 0.000 1.035 168 S CA 0.889 59.061 58.200 -0.046 0.000 1.018 168 S CB -0.051 63.132 63.200 -0.029 0.000 0.876 168 S HN 0.624 nan 8.310 nan 0.000 0.448 169 K N 1.724 122.095 120.400 -0.048 0.000 2.025 169 K HA -0.153 4.167 4.320 0.000 0.000 0.207 169 K C 0.820 177.385 176.600 -0.057 0.000 1.049 169 K CA 1.825 58.085 56.287 -0.044 0.000 0.933 169 K CB -0.156 32.321 32.500 -0.039 0.000 0.714 169 K HN 0.576 nan 8.250 nan 0.000 0.438 170 D N -1.835 118.520 120.400 -0.075 0.000 2.469 170 D HA 0.117 4.757 4.640 0.000 0.000 0.215 170 D C -0.259 175.967 176.300 -0.123 0.000 1.154 170 D CA -0.151 53.798 54.000 -0.085 0.000 0.832 170 D CB 0.835 41.593 40.800 -0.070 0.000 1.008 170 D HN -0.007 nan 8.370 nan 0.000 0.506 171 S N -0.576 115.037 115.700 -0.145 0.000 3.635 171 S HA -0.168 4.302 4.470 0.000 0.000 0.328 171 S C 0.402 174.858 174.600 -0.240 0.000 1.135 171 S CA 1.078 59.163 58.200 -0.192 0.000 0.942 171 S CB -2.177 60.913 63.200 -0.183 0.000 0.930 171 S HN 0.819 nan 8.310 nan 0.000 0.512 172 T N -1.568 112.829 114.554 -0.262 0.000 2.938 172 T HA 0.820 5.171 4.350 0.000 0.000 0.285 172 T C -0.338 174.053 174.700 -0.515 0.000 1.028 172 T CA -0.736 61.211 62.100 -0.255 0.000 1.005 172 T CB 1.302 70.101 68.868 -0.116 0.000 1.157 172 T HN 0.136 nan 8.240 nan 0.000 0.550 173 Y N -0.678 119.405 120.300 -0.361 0.000 2.650 173 Y HA 0.731 5.281 4.550 0.000 0.000 0.331 173 Y C 0.438 175.901 175.900 -0.730 0.000 1.082 173 Y CA -0.976 56.831 58.100 -0.490 0.000 1.171 173 Y CB 2.263 40.439 38.460 -0.473 0.000 1.326 173 Y HN 0.781 nan 8.280 nan 0.000 0.513 174 S N 1.677 117.261 115.700 -0.193 0.000 2.536 174 S HA 0.631 5.101 4.470 0.000 0.000 0.271 174 S C -1.411 173.242 174.600 0.089 0.000 1.134 174 S CA -0.884 57.291 58.200 -0.041 0.000 0.897 174 S CB 1.760 64.951 63.200 -0.015 0.000 1.094 174 S HN 0.623 nan 8.310 nan 0.000 0.473 175 M N 2.141 121.821 119.600 0.134 0.000 2.386 175 M HA 0.655 5.135 4.480 0.000 0.000 0.293 175 M C -1.466 174.831 176.300 -0.005 0.000 1.120 175 M CA -0.288 54.914 55.300 -0.164 0.000 0.909 175 M CB 2.075 34.293 32.600 -0.637 0.000 1.661 175 M HN 0.577 nan 8.290 nan 0.000 0.452 176 S N 1.926 117.625 115.700 -0.001 0.000 2.472 176 S HA 0.692 5.162 4.470 0.000 0.000 0.303 176 S C -1.236 173.381 174.600 0.028 0.000 1.099 176 S CA -0.440 57.849 58.200 0.149 0.000 1.077 176 S CB 1.590 64.959 63.200 0.281 0.000 1.031 176 S HN 0.716 nan 8.310 nan 0.000 0.487 177 S N 2.880 118.617 115.700 0.062 0.000 2.733 177 S HA 0.625 5.095 4.470 0.000 0.000 0.294 177 S C -1.184 173.606 174.600 0.316 0.000 1.149 177 S CA -0.448 57.868 58.200 0.193 0.000 1.034 177 S CB 1.033 64.352 63.200 0.199 0.000 1.015 177 S HN 0.701 nan 8.310 nan 0.000 0.486 178 T N 5.004 119.663 114.554 0.174 0.000 2.812 178 T HA 0.493 4.843 4.350 0.000 0.000 0.282 178 T C -0.994 173.562 174.700 -0.240 0.000 0.990 178 T CA -0.450 61.643 62.100 -0.011 0.000 0.960 178 T CB 1.174 70.005 68.868 -0.061 0.000 0.948 178 T HN 0.550 nan 8.240 nan 0.000 0.438 179 L N 3.648 124.481 121.223 -0.650 0.000 2.280 179 L HA 0.650 4.990 4.340 0.000 0.000 0.287 179 L C -0.406 176.179 176.870 -0.475 0.000 1.023 179 L CA 0.166 54.524 54.840 -0.802 0.000 0.819 179 L CB 1.151 42.252 42.059 -1.597 0.000 1.212 179 L HN 0.553 nan 8.230 nan 0.000 0.420 180 T N 6.544 120.924 114.554 -0.290 0.000 2.779 180 T HA 0.691 5.041 4.350 0.000 0.000 0.280 180 T C -0.169 174.451 174.700 -0.134 0.000 0.987 180 T CA -0.222 61.758 62.100 -0.201 0.000 0.966 180 T CB 0.887 69.670 68.868 -0.141 0.000 0.933 180 T HN 0.496 nan 8.240 nan 0.000 0.442 181 L N 1.798 122.958 121.223 -0.105 0.000 2.211 181 L HA 0.734 5.074 4.340 0.000 0.000 0.259 181 L C 0.786 177.654 176.870 -0.003 0.000 1.031 181 L CA -1.237 53.594 54.840 -0.014 0.000 0.877 181 L CB 1.474 43.581 42.059 0.079 0.000 1.457 181 L HN 0.611 nan 8.230 nan 0.000 0.466 182 T N -3.642 110.941 114.554 0.047 0.000 2.928 182 T HA 0.244 4.594 4.350 0.000 0.000 0.284 182 T C 0.698 175.456 174.700 0.097 0.000 1.008 182 T CA -0.730 61.397 62.100 0.045 0.000 1.057 182 T CB 1.547 70.441 68.868 0.043 0.000 1.018 182 T HN 0.650 nan 8.240 nan 0.000 0.493 183 K N 0.625 121.070 120.400 0.076 0.000 2.173 183 K HA -0.228 4.092 4.320 0.000 0.000 0.207 183 K C 1.103 177.803 176.600 0.167 0.000 1.046 183 K CA 2.078 58.443 56.287 0.129 0.000 0.929 183 K CB -0.198 32.350 32.500 0.079 0.000 0.720 183 K HN 0.628 nan 8.250 nan 0.000 0.453 184 D N 0.238 120.702 120.400 0.107 0.000 2.194 184 D HA -0.088 4.552 4.640 0.000 0.000 0.204 184 D C 1.612 177.964 176.300 0.088 0.000 0.964 184 D CA 0.967 55.015 54.000 0.079 0.000 0.846 184 D CB 0.045 40.871 40.800 0.044 0.000 0.962 184 D HN 0.409 nan 8.370 nan 0.000 0.490 185 E N -0.257 120.021 120.200 0.130 0.000 2.072 185 E HA -0.167 4.183 4.350 0.000 0.000 0.190 185 E C 1.881 178.653 176.600 0.288 0.000 0.982 185 E CA 0.435 56.941 56.400 0.176 0.000 0.803 185 E CB -0.135 29.673 29.700 0.180 0.000 0.755 185 E HN 0.268 nan 8.360 nan 0.000 0.453 186 Y N 2.258 122.664 120.300 0.177 0.000 2.128 186 Y HA -0.196 4.354 4.550 0.000 0.000 0.284 186 Y C 1.641 177.693 175.900 0.253 0.000 1.154 186 Y CA 1.691 59.946 58.100 0.259 0.000 1.149 186 Y CB -0.009 38.523 38.460 0.119 0.000 0.976 186 Y HN -0.056 nan 8.280 nan 0.000 0.505 187 E N 0.162 120.365 120.200 0.006 0.000 2.516 187 E HA -0.111 4.239 4.350 0.000 0.000 0.199 187 E C 0.926 177.449 176.600 -0.129 0.000 1.069 187 E CA 0.471 56.803 56.400 -0.114 0.000 0.876 187 E CB -0.120 29.582 29.700 0.005 0.000 0.843 187 E HN 0.588 nan 8.360 nan 0.000 0.530 188 R N -0.236 120.169 120.500 -0.158 0.000 2.694 188 R HA 0.288 4.628 4.340 0.000 0.000 0.334 188 R C -0.438 175.492 176.300 -0.617 0.000 1.143 188 R CA -0.143 55.769 56.100 -0.314 0.000 1.073 188 R CB -0.002 30.112 30.300 -0.309 0.000 1.366 188 R HN 0.065 nan 8.270 nan 0.000 0.577 189 H N -1.825 117.153 119.070 -0.153 0.000 2.990 189 H HA 0.299 4.855 4.556 0.000 0.000 0.336 189 H C -0.514 174.637 175.328 -0.295 0.000 1.306 189 H CA -0.977 54.930 56.048 -0.235 0.000 1.118 189 H CB 1.907 31.486 29.762 -0.304 0.000 1.856 189 H HN 0.006 nan 8.280 nan 0.000 0.538 190 N N -0.683 117.896 118.700 -0.203 0.000 2.677 190 N HA 0.033 4.773 4.740 0.000 0.000 0.242 190 N C -0.751 174.581 175.510 -0.296 0.000 1.044 190 N CA 0.540 53.473 53.050 -0.196 0.000 0.934 190 N CB 0.890 39.307 38.487 -0.117 0.000 1.595 190 N HN 0.439 nan 8.380 nan 0.000 0.459 191 S N -0.176 115.285 115.700 -0.397 0.000 2.449 191 S HA 0.495 4.965 4.470 0.000 0.000 0.310 191 S C -1.285 172.963 174.600 -0.588 0.000 1.096 191 S CA -0.675 57.286 58.200 -0.399 0.000 1.095 191 S CB 0.610 63.678 63.200 -0.218 0.000 1.007 191 S HN 0.164 nan 8.310 nan 0.000 0.474 192 Y N 1.405 121.419 120.300 -0.477 0.000 2.341 192 Y HA 0.599 5.149 4.550 0.000 0.000 0.337 192 Y C 0.744 176.536 175.900 -0.181 0.000 1.014 192 Y CA -0.547 57.366 58.100 -0.312 0.000 1.111 192 Y CB 2.260 40.494 38.460 -0.377 0.000 1.194 192 Y HN 0.666 nan 8.280 nan 0.000 0.462 193 T N 2.306 116.939 114.554 0.131 0.000 2.900 193 T HA 0.346 4.696 4.350 0.000 0.000 0.295 193 T C -1.489 173.160 174.700 -0.085 0.000 1.044 193 T CA -0.605 61.509 62.100 0.023 0.000 0.995 193 T CB 1.409 70.257 68.868 -0.034 0.000 1.072 193 T HN 0.731 nan 8.240 nan 0.000 0.473 194 c N 3.632 122.070 118.600 -0.271 0.000 2.335 194 c HA 0.502 5.072 4.570 0.000 0.000 0.318 194 c C -0.292 173.593 174.090 -0.342 0.000 1.150 194 c CA -0.512 55.469 56.329 -0.579 0.000 1.466 194 c CB -1.004 41.071 42.510 -0.724 0.000 2.024 194 c HN 0.892 nan 8.230 nan 0.000 0.429 195 E N 3.681 123.709 120.200 -0.288 0.000 2.134 195 E HA 0.577 4.927 4.350 0.000 0.000 0.278 195 E C -0.366 176.120 176.600 -0.191 0.000 0.959 195 E CA -0.130 56.159 56.400 -0.185 0.000 0.783 195 E CB 1.740 31.368 29.700 -0.119 0.000 1.095 195 E HN 0.803 nan 8.360 nan 0.000 0.399 196 A N 3.084 125.803 122.820 -0.169 0.000 2.318 196 A HA 0.474 4.794 4.320 0.000 0.000 0.324 196 A C -0.276 177.248 177.584 -0.100 0.000 1.170 196 A CA -0.521 51.417 52.037 -0.165 0.000 0.810 196 A CB 1.508 20.380 19.000 -0.213 0.000 1.198 196 A HN 0.458 nan 8.150 nan 0.000 0.484 197 T N 2.736 117.248 114.554 -0.070 0.000 2.758 197 T HA 0.490 4.840 4.350 0.000 0.000 0.285 197 T C -0.815 173.899 174.700 0.025 0.000 0.981 197 T CA -0.034 62.052 62.100 -0.024 0.000 0.965 197 T CB 0.029 68.882 68.868 -0.025 0.000 0.927 197 T HN 0.685 nan 8.240 nan 0.000 0.448 198 H N 2.257 121.274 119.070 -0.089 0.000 2.895 198 H HA 0.265 4.821 4.556 0.000 0.000 0.373 198 H C 0.787 176.098 175.328 -0.030 0.000 1.174 198 H CA -0.724 55.276 56.048 -0.081 0.000 1.144 198 H CB 1.870 31.562 29.762 -0.116 0.000 1.793 198 H HN 0.637 nan 8.280 nan 0.000 0.551 199 K N 0.399 120.553 120.400 -0.410 0.000 2.360 199 K HA -0.089 4.231 4.320 0.000 0.000 0.201 199 K C 0.988 177.551 176.600 -0.061 0.000 1.046 199 K CA 1.984 58.144 56.287 -0.211 0.000 0.940 199 K CB -0.137 32.214 32.500 -0.248 0.000 0.748 199 K HN 0.432 nan 8.250 nan 0.000 0.465 200 T N -2.104 112.486 114.554 0.061 0.000 3.215 200 T HA 0.054 4.404 4.350 0.000 0.000 0.254 200 T C 0.379 175.137 174.700 0.097 0.000 1.149 200 T CA -0.077 62.113 62.100 0.149 0.000 1.042 200 T CB 0.020 69.058 68.868 0.285 0.000 0.966 200 T HN 0.178 nan 8.240 nan 0.000 0.534 201 S N -0.471 115.267 115.700 0.063 0.000 2.542 201 S HA 0.392 4.862 4.470 0.000 0.000 0.276 201 S C 0.549 175.160 174.600 0.018 0.000 1.148 201 S CA -0.548 57.675 58.200 0.039 0.000 0.886 201 S CB 1.298 64.522 63.200 0.040 0.000 1.109 201 S HN 0.233 nan 8.310 nan 0.000 0.458 202 T N 1.391 115.951 114.554 0.010 0.000 3.081 202 T HA 0.151 4.501 4.350 0.000 0.000 0.255 202 T C 0.781 175.479 174.700 -0.002 0.000 1.113 202 T CA 0.508 62.608 62.100 0.001 0.000 1.082 202 T CB -0.234 68.634 68.868 0.001 0.000 0.939 202 T HN 0.746 nan 8.240 nan 0.000 0.506 203 S N 1.786 117.486 115.700 -0.001 0.000 2.449 203 S HA 0.598 5.068 4.470 0.000 0.000 0.310 203 S C -3.121 171.473 174.600 -0.011 0.000 1.096 203 S CA -1.808 56.388 58.200 -0.007 0.000 1.095 203 S CB 1.432 64.628 63.200 -0.006 0.000 1.007 203 S HN -0.093 nan 8.310 nan 0.000 0.474 204 P HA 0.209 nan 4.420 nan 0.000 0.268 204 P C -0.760 176.517 177.300 -0.038 0.000 1.208 204 P CA -0.294 62.787 63.100 -0.031 0.000 0.777 204 P CB 0.242 31.917 31.700 -0.042 0.000 0.875 205 I N 2.122 122.662 120.570 -0.051 0.000 2.308 205 I HA 0.116 4.286 4.170 0.000 0.000 0.293 205 I C 0.335 176.406 176.117 -0.077 0.000 1.078 205 I CA -0.556 60.710 61.300 -0.056 0.000 1.292 205 I CB 0.308 38.269 38.000 -0.066 0.000 1.423 205 I HN 0.082 nan 8.210 nan 0.000 0.493 206 V N 3.429 123.306 119.914 -0.063 0.000 2.472 206 V HA 0.642 4.762 4.120 0.000 0.000 0.290 206 V C -0.358 175.699 176.094 -0.061 0.000 1.037 206 V CA -0.728 61.529 62.300 -0.072 0.000 0.908 206 V CB 1.581 33.371 31.823 -0.055 0.000 0.985 206 V HN 0.703 nan 8.190 nan 0.000 0.454 207 K N 3.012 123.368 120.400 -0.074 0.000 2.482 207 K HA 0.799 5.119 4.320 0.000 0.000 0.251 207 K C -0.722 175.870 176.600 -0.013 0.000 0.936 207 K CA 0.048 56.308 56.287 -0.046 0.000 0.791 207 K CB 2.205 34.664 32.500 -0.068 0.000 1.213 207 K HN 1.198 nan 8.250 nan 0.000 0.428 208 S N 1.946 117.671 115.700 0.042 0.000 2.656 208 S HA 0.798 5.268 4.470 0.000 0.000 0.273 208 S C -1.315 173.410 174.600 0.210 0.000 1.168 208 S CA -1.018 57.231 58.200 0.083 0.000 0.817 208 S CB 0.848 64.049 63.200 0.001 0.000 1.146 208 S HN 0.625 nan 8.310 nan 0.000 0.475 209 F N -1.219 118.790 119.950 0.097 0.000 2.693 209 F HA 0.723 5.250 4.527 0.000 0.000 0.309 209 F C -1.925 173.959 175.800 0.140 0.000 1.129 209 F CA -0.912 57.151 58.000 0.105 0.000 0.948 209 F CB 1.068 40.133 39.000 0.110 0.000 1.315 209 F HN 0.504 nan 8.300 nan 0.000 0.447 210 N N 2.416 121.284 118.700 0.281 0.000 2.321 210 N HA 0.389 5.129 4.740 0.000 0.000 0.299 210 N C -0.730 174.975 175.510 0.324 0.000 1.048 210 N CA -0.766 52.375 53.050 0.152 0.000 0.836 210 N CB 2.648 41.183 38.487 0.081 0.000 1.269 210 N HN 0.740 nan 8.380 nan 0.000 0.486 211 R N 0.000 120.651 120.500 0.252 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.262 56.100 0.270 0.000 0.921 211 R CB 0.000 30.354 30.300 0.090 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535