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 3di2_1_D DATA FIRST_RESID 14 DATA SEQUENCE ELDDYSFScY SQLEVNGSQH SLTcAFEDPD VNTTNLEFEI cGALVEVKcL DATA SEQUENCE NFRKLQEIYF IETKKFLLIG KSNIcVKVGE KSLTcKKIDL TTIVKPEAPF DATA SEQUENCE DLSVVYREGA NDFVVTFNTS HLQKKYVKVL MHDVAYRQEK DENKWTHVNL DATA SEQUENCE SSTKLTLLQR KLQPAAMYEI KVRSIPDHYF KGFWSEWSPS YYFRTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.567 176.600 -0.054 0.000 1.382 14 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 14 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 15 L N -0.671 120.517 121.223 -0.058 0.000 2.962 15 L HA 0.542 4.882 4.340 0.000 0.000 0.263 15 L C 0.888 177.689 176.870 -0.115 0.000 1.152 15 L CA 1.468 56.265 54.840 -0.072 0.000 0.954 15 L CB -1.609 40.416 42.059 -0.058 0.000 1.213 15 L HN 0.988 nan 8.230 nan 0.000 0.422 16 D N -0.649 119.663 120.400 -0.146 0.000 2.329 16 D HA 0.519 5.159 4.640 0.000 0.000 0.232 16 D C -0.709 175.397 176.300 -0.322 0.000 1.088 16 D CA -0.466 53.374 54.000 -0.267 0.000 0.835 16 D CB 1.008 41.653 40.800 -0.258 0.000 1.078 16 D HN 0.511 nan 8.370 nan 0.000 0.495 17 D N 0.299 120.464 120.400 -0.392 0.000 2.256 17 D HA 0.409 5.050 4.640 0.000 0.000 0.246 17 D C -0.734 175.348 176.300 -0.364 0.000 1.042 17 D CA -0.213 53.621 54.000 -0.276 0.000 0.841 17 D CB 1.555 42.279 40.800 -0.127 0.000 1.223 17 D HN 0.587 nan 8.370 nan 0.000 0.470 18 Y N 0.455 120.763 120.300 0.012 0.000 2.738 18 Y HA 0.096 4.646 4.550 -0.000 0.000 0.249 18 Y C 1.047 177.172 175.900 0.376 0.000 1.153 18 Y CA -0.574 57.572 58.100 0.078 0.000 1.165 18 Y CB 1.094 39.593 38.460 0.066 0.000 1.235 18 Y HN 0.257 nan 8.280 nan 0.000 0.559 19 S N 1.633 117.534 115.700 0.335 0.000 2.554 19 S HA 0.156 4.626 4.470 0.000 0.000 0.290 19 S C -0.435 174.417 174.600 0.420 0.000 1.309 19 S CA 0.186 58.514 58.200 0.213 0.000 1.047 19 S CB 0.097 63.345 63.200 0.081 0.000 0.828 19 S HN 0.370 nan 8.310 nan 0.000 0.509 20 F N 0.490 120.566 119.950 0.209 0.000 2.745 20 F HA 0.832 5.359 4.527 -0.000 0.000 0.316 20 F C -0.759 175.061 175.800 0.032 0.000 1.155 20 F CA -0.764 57.300 58.000 0.107 0.000 0.937 20 F CB 1.104 40.102 39.000 -0.003 0.000 1.361 20 F HN 0.566 nan 8.300 nan 0.000 0.472 21 S N -0.320 115.581 115.700 0.335 0.000 2.541 21 S HA 0.859 5.329 4.470 0.000 0.000 0.271 21 S C -1.469 173.246 174.600 0.193 0.000 1.133 21 S CA -0.717 57.607 58.200 0.206 0.000 0.876 21 S CB 1.040 64.280 63.200 0.066 0.000 1.105 21 S HN 1.096 nan 8.310 nan 0.000 0.470 22 c N 1.309 120.036 118.600 0.210 0.000 2.971 22 c HA 0.958 5.528 4.570 0.000 0.000 0.310 22 c C -1.413 172.861 174.090 0.307 0.000 1.285 22 c CA -1.034 55.382 56.329 0.145 0.000 1.593 22 c CB 0.769 43.341 42.510 0.104 0.000 2.076 22 c HN 1.078 nan 8.230 nan 0.000 0.472 23 Y N -0.335 120.067 120.300 0.169 0.000 2.441 23 Y HA 0.700 5.250 4.550 0.000 0.000 0.334 23 Y C -0.287 175.733 175.900 0.200 0.000 1.061 23 Y CA -0.637 57.638 58.100 0.291 0.000 1.032 23 Y CB 0.727 39.333 38.460 0.244 0.000 1.266 23 Y HN 0.744 nan 8.280 nan 0.000 0.441 24 S N 3.241 119.102 115.700 0.268 0.000 2.687 24 S HA 0.660 5.130 4.470 0.000 0.000 0.283 24 S C -0.875 173.878 174.600 0.255 0.000 1.170 24 S CA -0.856 57.442 58.200 0.162 0.000 1.008 24 S CB 1.787 65.029 63.200 0.070 0.000 1.026 24 S HN 0.792 nan 8.310 nan 0.000 0.541 25 Q N 1.235 121.173 119.800 0.230 0.000 2.294 25 Q HA 0.391 4.731 4.340 0.000 0.000 0.264 25 Q C -1.368 174.763 176.000 0.219 0.000 0.992 25 Q CA -0.295 55.648 55.803 0.235 0.000 0.747 25 Q CB 1.844 30.741 28.738 0.265 0.000 1.262 25 Q HN 0.657 nan 8.270 nan 0.000 0.452 26 L N 2.404 123.715 121.223 0.145 0.000 2.292 26 L HA 0.303 4.643 4.340 0.000 0.000 0.284 26 L C 0.290 177.345 176.870 0.309 0.000 1.065 26 L CA -0.185 54.777 54.840 0.203 0.000 0.806 26 L CB 0.468 42.432 42.059 -0.158 0.000 1.175 26 L HN 0.749 nan 8.230 nan 0.000 0.431 27 E N 0.705 121.202 120.200 0.494 0.000 2.252 27 E HA -0.193 4.157 4.350 0.000 0.000 0.218 27 E C 0.520 177.160 176.600 0.068 0.000 1.253 27 E CA 0.157 56.660 56.400 0.171 0.000 0.705 27 E CB -0.887 28.905 29.700 0.154 0.000 1.172 27 E HN 0.559 nan 8.360 nan 0.000 0.369 28 V N 0.077 120.039 119.914 0.081 0.000 3.174 28 V HA -0.026 4.094 4.120 0.000 0.000 0.254 28 V C 0.441 176.549 176.094 0.023 0.000 1.120 28 V CA 1.665 63.999 62.300 0.058 0.000 1.114 28 V CB 0.599 32.487 31.823 0.109 0.000 0.756 28 V HN 0.369 nan 8.190 nan 0.000 0.467 29 N N -0.558 118.142 118.700 0.000 0.000 2.716 29 N HA 0.501 5.241 4.740 0.000 0.000 0.253 29 N C 0.334 175.818 175.510 -0.044 0.000 1.170 29 N CA 0.692 53.731 53.050 -0.018 0.000 0.807 29 N CB 0.588 39.065 38.487 -0.017 0.000 1.183 29 N HN 0.979 nan 8.380 nan 0.000 0.524 30 G N 1.689 110.467 108.800 -0.037 0.000 2.561 30 G HA2 -0.350 3.610 3.960 0.000 0.000 0.289 30 G HA3 -0.350 3.610 3.960 0.000 0.000 0.289 30 G C 0.957 175.825 174.900 -0.053 0.000 1.169 30 G CA 0.840 45.914 45.100 -0.044 0.000 0.980 30 G HN 1.769 nan 8.290 nan 0.000 0.550 31 S N 0.263 115.914 115.700 -0.081 0.000 2.577 31 S HA 0.383 4.853 4.470 0.000 0.000 0.219 31 S C 0.764 175.194 174.600 -0.284 0.000 0.962 31 S CA 1.152 59.289 58.200 -0.105 0.000 0.921 31 S CB 0.450 63.607 63.200 -0.072 0.000 0.789 31 S HN 0.853 nan 8.310 nan 0.000 0.497 32 Q N 1.330 120.978 119.800 -0.253 0.000 2.259 32 Q HA 0.233 4.573 4.340 0.000 0.000 0.249 32 Q C -0.605 175.197 176.000 -0.331 0.000 0.914 32 Q CA -0.507 55.082 55.803 -0.356 0.000 0.904 32 Q CB 0.514 29.127 28.738 -0.208 0.000 1.213 32 Q HN 0.536 nan 8.270 nan 0.000 0.428 33 H N 0.491 119.475 119.070 -0.143 0.000 2.630 33 H HA 0.522 5.078 4.556 0.000 0.000 0.343 33 H C -0.578 174.723 175.328 -0.046 0.000 1.232 33 H CA -0.744 55.271 56.048 -0.055 0.000 1.294 33 H CB 1.811 31.580 29.762 0.012 0.000 1.746 33 H HN 0.662 nan 8.280 nan 0.000 0.593 34 S N 0.896 116.763 115.700 0.278 0.000 2.548 34 S HA 0.463 4.933 4.470 0.000 0.000 0.276 34 S C -1.527 173.241 174.600 0.280 0.000 1.129 34 S CA -0.825 57.513 58.200 0.231 0.000 0.931 34 S CB 1.716 65.044 63.200 0.214 0.000 1.068 34 S HN 0.359 nan 8.310 nan 0.000 0.480 35 L N 2.654 124.022 121.223 0.243 0.000 2.346 35 L HA 0.846 5.186 4.340 0.000 0.000 0.276 35 L C -0.819 176.099 176.870 0.081 0.000 1.006 35 L CA 0.253 55.169 54.840 0.126 0.000 0.817 35 L CB 2.003 44.132 42.059 0.117 0.000 1.272 35 L HN 0.941 nan 8.230 nan 0.000 0.421 36 T N 3.760 118.218 114.554 -0.160 0.000 2.879 36 T HA 0.585 4.935 4.350 0.000 0.000 0.290 36 T C -1.012 173.538 174.700 -0.249 0.000 0.993 36 T CA -0.346 61.617 62.100 -0.228 0.000 0.975 36 T CB 0.849 69.296 68.868 -0.702 0.000 0.981 36 T HN 0.658 nan 8.240 nan 0.000 0.439 37 c N 2.406 120.846 118.600 -0.267 0.000 2.707 37 c HA 1.038 5.608 4.570 0.000 0.000 0.313 37 c C 0.070 173.803 174.090 -0.595 0.000 1.209 37 c CA -0.614 55.382 56.329 -0.555 0.000 1.635 37 c CB 0.982 42.732 42.510 -1.265 0.000 2.206 37 c HN 1.123 nan 8.230 nan 0.000 0.485 38 A N 1.082 123.625 122.820 -0.461 0.000 2.589 38 A HA 0.809 5.129 4.320 0.000 0.000 0.296 38 A C -1.246 176.261 177.584 -0.128 0.000 1.062 38 A CA -0.406 51.463 52.037 -0.280 0.000 0.686 38 A CB 0.477 19.456 19.000 -0.035 0.000 1.282 38 A HN 0.578 nan 8.150 nan 0.000 0.404 39 F N 1.110 121.136 119.950 0.127 0.000 2.459 39 F HA 0.246 4.773 4.527 -0.000 0.000 0.346 39 F C 1.730 177.622 175.800 0.154 0.000 1.128 39 F CA 0.300 58.428 58.000 0.213 0.000 1.268 39 F CB 0.804 39.937 39.000 0.222 0.000 1.161 39 F HN 0.830 nan 8.300 nan 0.000 0.583 40 E N 0.211 120.630 120.200 0.364 0.000 2.107 40 E HA -0.157 4.193 4.350 0.000 0.000 0.191 40 E C -0.007 176.695 176.600 0.170 0.000 0.982 40 E CA 0.876 57.397 56.400 0.201 0.000 0.809 40 E CB -0.047 29.740 29.700 0.145 0.000 0.756 40 E HN 0.528 nan 8.360 nan 0.000 0.459 41 D N 1.437 121.948 120.400 0.185 0.000 2.352 41 D HA 0.011 4.651 4.640 0.000 0.000 0.245 41 D C -1.440 174.946 176.300 0.143 0.000 1.224 41 D CA -1.920 52.149 54.000 0.114 0.000 0.879 41 D CB 1.077 41.910 40.800 0.055 0.000 1.057 41 D HN -0.129 nan 8.370 nan 0.000 0.491 42 P HA -0.122 nan 4.420 nan 0.000 0.221 42 P C -0.006 177.359 177.300 0.109 0.000 1.145 42 P CA 0.886 64.062 63.100 0.127 0.000 0.795 42 P CB 0.413 32.168 31.700 0.092 0.000 0.775 43 D N -0.459 119.987 120.400 0.076 0.000 2.339 43 D HA 0.060 4.700 4.640 0.000 0.000 0.217 43 D C 0.627 176.952 176.300 0.042 0.000 1.050 43 D CA -0.058 53.975 54.000 0.055 0.000 0.856 43 D CB 0.405 41.224 40.800 0.033 0.000 0.922 43 D HN 0.051 nan 8.370 nan 0.000 0.518 44 V N 1.917 121.853 119.914 0.037 0.000 2.763 44 V HA -0.098 4.022 4.120 0.000 0.000 0.306 44 V C 0.792 176.904 176.094 0.029 0.000 1.059 44 V CA -0.165 62.126 62.300 -0.014 0.000 1.138 44 V CB 0.621 32.356 31.823 -0.146 0.000 0.940 44 V HN 0.053 nan 8.190 nan 0.000 0.489 45 N N 3.080 121.802 118.700 0.035 0.000 2.399 45 N HA 0.100 4.840 4.740 0.000 0.000 0.259 45 N C 0.300 175.854 175.510 0.073 0.000 1.160 45 N CA 0.053 53.140 53.050 0.061 0.000 0.946 45 N CB 0.639 39.158 38.487 0.054 0.000 1.156 45 N HN 0.819 nan 8.380 nan 0.000 0.489 46 T N -0.324 114.313 114.554 0.138 0.000 3.278 46 T HA 0.172 4.523 4.350 0.000 0.000 0.246 46 T C 0.615 175.429 174.700 0.190 0.000 1.281 46 T CA -0.565 61.674 62.100 0.232 0.000 1.281 46 T CB -0.521 68.615 68.868 0.446 0.000 1.064 46 T HN 0.396 nan 8.240 nan 0.000 0.628 47 T N -3.756 110.867 114.554 0.115 0.000 3.091 47 T HA 0.398 4.749 4.350 0.000 0.000 0.277 47 T C 1.221 175.962 174.700 0.067 0.000 0.996 47 T CA 0.175 62.327 62.100 0.086 0.000 0.897 47 T CB -0.288 68.617 68.868 0.061 0.000 1.109 47 T HN 0.557 nan 8.240 nan 0.000 0.534 48 N N 0.591 119.329 118.700 0.063 0.000 1.941 48 N HA 0.416 5.156 4.740 0.000 0.000 0.229 48 N C 0.199 175.716 175.510 0.012 0.000 1.397 48 N CA -0.400 52.670 53.050 0.033 0.000 0.824 48 N CB 0.148 38.645 38.487 0.017 0.000 1.083 48 N HN 0.336 nan 8.380 nan 0.000 0.488 49 L N 1.530 122.766 121.223 0.023 0.000 2.371 49 L HA 0.537 4.877 4.340 0.000 0.000 0.272 49 L C -0.496 176.398 176.870 0.039 0.000 1.124 49 L CA -0.481 54.324 54.840 -0.058 0.000 0.816 49 L CB 1.276 43.263 42.059 -0.121 0.000 1.129 49 L HN 0.310 nan 8.230 nan 0.000 0.448 50 E N 1.886 121.997 120.200 -0.148 0.000 2.317 50 E HA 0.488 4.839 4.350 0.000 0.000 0.270 50 E C -1.477 174.859 176.600 -0.439 0.000 0.885 50 E CA -0.570 55.790 56.400 -0.066 0.000 0.760 50 E CB 2.753 32.460 29.700 0.012 0.000 1.227 50 E HN 0.179 nan 8.360 nan 0.000 0.434 51 F N 0.987 120.824 119.950 -0.189 0.000 2.458 51 F HA 0.359 4.886 4.527 0.001 0.000 0.336 51 F C 0.488 176.261 175.800 -0.044 0.000 1.114 51 F CA -0.418 57.279 58.000 -0.504 0.000 0.987 51 F CB 1.714 39.981 39.000 -1.221 0.000 1.130 51 F HN 0.276 nan 8.300 nan 0.000 0.458 52 E N 4.113 124.408 120.200 0.158 0.000 2.331 52 E HA 0.495 4.845 4.350 0.000 0.000 0.275 52 E C -1.790 175.045 176.600 0.392 0.000 0.895 52 E CA -0.736 55.885 56.400 0.369 0.000 0.753 52 E CB 2.666 32.462 29.700 0.159 0.000 1.216 52 E HN 0.690 nan 8.360 nan 0.000 0.434 53 I N 3.658 124.462 120.570 0.391 0.000 2.433 53 I HA 0.513 4.683 4.170 0.000 0.000 0.292 53 I C -1.447 174.749 176.117 0.131 0.000 1.001 53 I CA -0.471 60.983 61.300 0.256 0.000 1.119 53 I CB 0.937 39.070 38.000 0.221 0.000 1.289 53 I HN 0.602 nan 8.210 nan 0.000 0.438 54 c N 5.444 124.104 118.600 0.100 0.000 2.626 54 c HA 0.963 5.533 4.570 0.000 0.000 0.310 54 c C 0.189 174.310 174.090 0.052 0.000 1.191 54 c CA -0.138 56.232 56.329 0.068 0.000 1.517 54 c CB 0.517 43.063 42.510 0.059 0.000 2.102 54 c HN 1.150 nan 8.230 nan 0.000 0.479 55 G N 1.576 110.402 108.800 0.043 0.000 2.675 55 G HA2 0.440 4.400 3.960 0.000 0.000 0.686 55 G HA3 0.440 4.400 3.960 0.000 0.000 0.686 55 G C 0.282 175.199 174.900 0.027 0.000 1.215 55 G CA -0.082 45.037 45.100 0.032 0.000 0.777 55 G HN 2.581 nan 8.290 nan 0.000 0.638 56 A N -0.720 122.116 122.820 0.026 0.000 2.799 56 A HA -0.082 4.238 4.320 0.000 0.000 0.287 56 A C 0.807 178.430 177.584 0.065 0.000 1.484 56 A CA 2.284 54.337 52.037 0.027 0.000 0.813 56 A CB -1.961 17.036 19.000 -0.006 0.000 1.009 56 A HN 1.819 nan 8.150 nan 0.000 0.545 57 L N -2.222 119.048 121.223 0.078 0.000 2.299 57 L HA 0.736 5.076 4.340 0.000 0.000 0.268 57 L C 1.594 178.511 176.870 0.078 0.000 1.012 57 L CA -0.494 54.415 54.840 0.115 0.000 0.816 57 L CB 1.446 43.569 42.059 0.108 0.000 1.355 57 L HN 0.393 nan 8.230 nan 0.000 0.457 58 V N -2.793 117.162 119.914 0.068 0.000 3.669 58 V HA 0.146 4.266 4.120 0.000 0.000 0.203 58 V C 1.671 177.781 176.094 0.026 0.000 1.149 58 V CA 0.406 62.733 62.300 0.044 0.000 1.346 58 V CB -0.437 31.412 31.823 0.044 0.000 1.510 58 V HN 0.890 nan 8.190 nan 0.000 0.506 59 E N 1.392 121.601 120.200 0.014 0.000 2.130 59 E HA -0.160 4.190 4.350 0.000 0.000 0.196 59 E C 0.973 177.577 176.600 0.006 0.000 0.998 59 E CA 2.035 58.438 56.400 0.004 0.000 0.806 59 E CB 0.093 29.788 29.700 -0.009 0.000 0.738 59 E HN 0.702 nan 8.360 nan 0.000 0.459 60 V N -2.788 117.132 119.914 0.010 0.000 3.177 60 V HA 0.342 4.463 4.120 0.000 0.000 0.319 60 V C 0.734 176.842 176.094 0.023 0.000 1.125 60 V CA -0.260 62.047 62.300 0.011 0.000 1.029 60 V CB 1.570 33.395 31.823 0.004 0.000 1.119 60 V HN -0.102 nan 8.190 nan 0.000 0.452 61 K N -0.732 119.682 120.400 0.023 0.000 2.244 61 K HA 0.397 4.717 4.320 0.000 0.000 0.200 61 K C 0.238 176.861 176.600 0.037 0.000 1.052 61 K CA 1.002 57.306 56.287 0.029 0.000 0.980 61 K CB -0.160 32.354 32.500 0.024 0.000 0.838 61 K HN 1.005 nan 8.250 nan 0.000 0.481 62 c N -0.613 118.008 118.600 0.036 0.000 3.236 62 c HA 0.725 5.295 4.570 0.000 0.000 0.312 62 c C -0.936 173.175 174.090 0.035 0.000 1.374 62 c CA -1.293 55.064 56.329 0.047 0.000 1.455 62 c CB 1.328 43.869 42.510 0.053 0.000 1.834 62 c HN 0.506 nan 8.230 nan 0.000 0.460 63 L N 1.942 123.188 121.223 0.039 0.000 2.422 63 L HA 0.478 4.818 4.340 0.000 0.000 0.264 63 L C -1.030 175.855 176.870 0.025 0.000 0.984 63 L CA -0.400 54.435 54.840 -0.007 0.000 0.819 63 L CB 1.895 43.914 42.059 -0.067 0.000 1.330 63 L HN 0.658 nan 8.230 nan 0.000 0.410 64 N N 1.782 120.493 118.700 0.018 0.000 2.426 64 N HA 0.391 5.132 4.740 0.000 0.000 0.275 64 N C -0.493 175.074 175.510 0.094 0.000 1.019 64 N CA -0.264 52.856 53.050 0.115 0.000 0.941 64 N CB 1.250 39.784 38.487 0.079 0.000 1.123 64 N HN 0.211 nan 8.380 nan 0.000 0.486 65 F N 1.138 121.130 119.950 0.071 0.000 2.408 65 F HA 0.275 4.802 4.527 0.000 0.000 0.303 65 F C 1.254 177.063 175.800 0.016 0.000 1.268 65 F CA 0.001 58.036 58.000 0.059 0.000 1.218 65 F CB 0.575 39.691 39.000 0.193 0.000 1.283 65 F HN 0.136 nan 8.300 nan 0.000 0.545 66 R N 0.704 121.297 120.500 0.154 0.000 2.483 66 R HA 0.217 4.558 4.340 0.000 0.000 0.303 66 R C -0.857 175.446 176.300 0.004 0.000 0.987 66 R CA -0.900 55.206 56.100 0.010 0.000 0.881 66 R CB 1.672 31.887 30.300 -0.142 0.000 1.177 66 R HN 0.436 nan 8.270 nan 0.000 0.451 67 K N 3.236 123.529 120.400 -0.179 0.000 2.412 67 K HA 0.094 4.414 4.320 0.000 0.000 0.281 67 K C -0.725 175.787 176.600 -0.147 0.000 1.027 67 K CA -0.143 55.868 56.287 -0.460 0.000 0.989 67 K CB 0.600 32.707 32.500 -0.656 0.000 0.935 67 K HN 0.306 nan 8.250 nan 0.000 0.475 68 L N 5.713 126.883 121.223 -0.088 0.000 2.529 68 L HA 0.192 4.533 4.340 0.000 0.000 0.246 68 L C -0.296 176.557 176.870 -0.029 0.000 1.394 68 L CA 0.494 55.337 54.840 0.005 0.000 0.906 68 L CB -0.338 41.776 42.059 0.091 0.000 1.170 68 L HN 1.090 nan 8.230 nan 0.000 0.501 69 Q N 0.322 120.098 119.800 -0.040 0.000 1.421 69 Q HA -0.291 4.049 4.340 0.000 0.000 0.270 69 Q C 0.944 176.956 176.000 0.021 0.000 1.262 69 Q CA 1.672 57.473 55.803 -0.004 0.000 0.948 69 Q CB -1.081 27.664 28.738 0.012 0.000 2.458 69 Q HN 0.530 nan 8.270 nan 0.000 0.465 70 E N 1.346 121.584 120.200 0.064 0.000 2.415 70 E HA 0.336 4.686 4.350 0.000 0.000 0.197 70 E C 0.938 177.669 176.600 0.218 0.000 1.007 70 E CA 0.901 57.396 56.400 0.158 0.000 0.890 70 E CB -0.061 29.727 29.700 0.147 0.000 0.891 70 E HN 0.405 nan 8.360 nan 0.000 0.496 71 I N -3.171 117.463 120.570 0.107 0.000 2.607 71 I HA 0.751 4.921 4.170 0.000 0.000 0.305 71 I C -0.792 175.399 176.117 0.123 0.000 0.995 71 I CA -1.360 60.020 61.300 0.134 0.000 1.148 71 I CB 1.435 39.447 38.000 0.019 0.000 1.323 71 I HN -0.062 nan 8.210 nan 0.000 0.461 72 Y N 4.783 125.017 120.300 -0.110 0.000 2.409 72 Y HA 0.735 5.286 4.550 0.000 0.000 0.339 72 Y C -0.354 175.718 175.900 0.286 0.000 1.033 72 Y CA -1.043 57.074 58.100 0.028 0.000 1.094 72 Y CB 1.771 40.056 38.460 -0.292 0.000 1.210 72 Y HN 0.641 nan 8.280 nan 0.000 0.456 73 F N 2.604 122.737 119.950 0.305 0.000 2.703 73 F HA 0.790 5.317 4.527 0.000 0.000 0.308 73 F C -1.878 173.930 175.800 0.014 0.000 1.126 73 F CA -2.059 56.066 58.000 0.208 0.000 0.959 73 F CB 0.840 39.855 39.000 0.025 0.000 1.297 73 F HN 0.388 nan 8.300 nan 0.000 0.441 74 I N -0.254 120.123 120.570 -0.322 0.000 2.740 74 I HA 0.783 4.953 4.170 0.000 0.000 0.303 74 I C -1.539 174.396 176.117 -0.304 0.000 1.044 74 I CA -0.826 60.176 61.300 -0.496 0.000 1.064 74 I CB 2.622 40.299 38.000 -0.538 0.000 1.249 74 I HN 0.754 nan 8.210 nan 0.000 0.433 75 E N 3.377 123.372 120.200 -0.341 0.000 2.255 75 E HA 0.499 4.849 4.350 0.000 0.000 0.256 75 E C -0.983 175.438 176.600 -0.299 0.000 0.887 75 E CA -0.551 55.709 56.400 -0.234 0.000 0.782 75 E CB 2.296 31.893 29.700 -0.171 0.000 1.214 75 E HN 0.752 nan 8.360 nan 0.000 0.417 76 T N 1.033 115.331 114.554 -0.427 0.000 2.754 76 T HA 0.353 4.703 4.350 0.000 0.000 0.296 76 T C -0.586 173.772 174.700 -0.570 0.000 1.205 76 T CA -0.523 61.296 62.100 -0.468 0.000 1.009 76 T CB 1.382 69.958 68.868 -0.487 0.000 1.368 76 T HN 0.369 nan 8.240 nan 0.000 0.509 77 K N 0.111 120.255 120.400 -0.426 0.000 2.438 77 K HA 0.294 4.614 4.320 0.000 0.000 0.206 77 K C 0.841 177.318 176.600 -0.205 0.000 1.081 77 K CA -0.191 55.880 56.287 -0.361 0.000 1.053 77 K CB 0.586 32.938 32.500 -0.246 0.000 0.908 77 K HN 0.317 nan 8.250 nan 0.000 0.556 78 K N 0.981 121.236 120.400 -0.242 0.000 2.551 78 K HA 0.122 4.443 4.320 0.000 0.000 0.204 78 K C -0.509 176.164 176.600 0.122 0.000 1.033 78 K CA 0.131 56.380 56.287 -0.063 0.000 1.187 78 K CB 0.065 32.533 32.500 -0.053 0.000 0.900 78 K HN -0.081 nan 8.250 nan 0.000 0.499 79 F N 0.847 120.840 119.950 0.072 0.000 2.410 79 F HA 0.111 4.638 4.527 0.000 0.000 0.348 79 F C 1.400 177.217 175.800 0.027 0.000 1.106 79 F CA -1.498 56.527 58.000 0.042 0.000 1.163 79 F CB 0.732 39.753 39.000 0.036 0.000 1.129 79 F HN -0.112 nan 8.300 nan 0.000 0.516 80 L N 3.554 124.896 121.223 0.198 0.000 2.131 80 L HA 0.077 4.417 4.340 0.000 0.000 0.206 80 L C 1.131 178.041 176.870 0.066 0.000 1.087 80 L CA 0.999 55.905 54.840 0.110 0.000 0.767 80 L CB -0.141 41.962 42.059 0.074 0.000 0.917 80 L HN 0.652 nan 8.230 nan 0.000 0.441 81 L N -0.445 120.798 121.223 0.035 0.000 4.140 81 L HA -0.215 4.125 4.340 0.000 0.000 0.406 81 L C -0.747 176.133 176.870 0.016 0.000 1.175 81 L CA 0.024 54.860 54.840 -0.008 0.000 0.939 81 L CB -1.985 40.029 42.059 -0.075 0.000 2.105 81 L HN 0.178 nan 8.230 nan 0.000 0.803 82 I N 0.189 120.769 120.570 0.018 0.000 2.529 82 I HA 0.639 4.809 4.170 0.000 0.000 0.284 82 I C 0.683 176.806 176.117 0.009 0.000 1.088 82 I CA 0.021 61.334 61.300 0.023 0.000 1.062 82 I CB 1.852 39.868 38.000 0.027 0.000 1.218 82 I HN 0.171 nan 8.210 nan 0.000 0.442 83 G N 4.953 113.753 108.800 -0.002 0.000 2.662 83 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 83 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 83 G C -0.928 173.960 174.900 -0.021 0.000 1.271 83 G CA -0.993 44.100 45.100 -0.010 0.000 0.816 83 G HN 0.550 nan 8.290 nan 0.000 0.608 84 K N 0.203 120.591 120.400 -0.020 0.000 2.168 84 K HA 0.615 4.935 4.320 0.000 0.000 0.258 84 K C 0.367 176.960 176.600 -0.012 0.000 1.010 84 K CA -0.115 56.160 56.287 -0.020 0.000 0.929 84 K CB 1.006 33.498 32.500 -0.014 0.000 0.998 84 K HN 0.485 nan 8.250 nan 0.000 0.479 85 S N -0.289 115.405 115.700 -0.010 0.000 2.677 85 S HA 0.466 4.936 4.470 0.000 0.000 0.304 85 S C -0.333 174.290 174.600 0.039 0.000 1.108 85 S CA -0.986 57.216 58.200 0.004 0.000 0.944 85 S CB 1.604 64.786 63.200 -0.029 0.000 1.127 85 S HN 0.733 nan 8.310 nan 0.000 0.511 86 N N 1.020 119.757 118.700 0.062 0.000 2.524 86 N HA 0.612 5.352 4.740 0.000 0.000 0.261 86 N C -1.073 174.517 175.510 0.134 0.000 0.998 86 N CA -0.561 52.543 53.050 0.089 0.000 0.915 86 N CB 0.255 38.783 38.487 0.069 0.000 1.187 86 N HN 0.435 nan 8.380 nan 0.000 0.507 87 I N 0.959 121.644 120.570 0.191 0.000 2.365 87 I HA 0.502 4.672 4.170 0.000 0.000 0.291 87 I C 0.003 176.258 176.117 0.230 0.000 1.004 87 I CA -0.750 60.690 61.300 0.233 0.000 1.311 87 I CB 1.279 39.445 38.000 0.278 0.000 1.401 87 I HN 0.559 nan 8.210 nan 0.000 0.491 88 c N 5.135 123.789 118.600 0.089 0.000 2.563 88 c HA 0.536 5.106 4.570 0.000 0.000 0.314 88 c C -0.058 173.843 174.090 -0.316 0.000 1.199 88 c CA -0.876 55.453 56.329 -0.001 0.000 1.564 88 c CB 1.828 44.339 42.510 0.001 0.000 2.173 88 c HN 0.446 nan 8.230 nan 0.000 0.485 89 V N 3.308 123.002 119.914 -0.367 0.000 2.320 89 V HA 0.505 4.625 4.120 0.000 0.000 0.265 89 V C 0.509 176.357 176.094 -0.410 0.000 1.048 89 V CA -0.016 61.826 62.300 -0.763 0.000 0.865 89 V CB 0.287 31.811 31.823 -0.499 0.000 1.043 89 V HN 0.949 nan 8.190 nan 0.000 0.474 90 K N 3.293 123.466 120.400 -0.380 0.000 2.213 90 K HA 0.846 5.166 4.320 0.000 0.000 0.270 90 K C -0.392 176.095 176.600 -0.187 0.000 1.002 90 K CA -0.055 56.111 56.287 -0.202 0.000 0.868 90 K CB 1.428 33.857 32.500 -0.118 0.000 1.093 90 K HN 1.037 nan 8.250 nan 0.000 0.454 91 V N 1.947 121.779 119.914 -0.137 0.000 2.304 91 V HA 0.620 4.740 4.120 0.000 0.000 0.269 91 V C 1.443 177.506 176.094 -0.052 0.000 1.036 91 V CA 0.713 62.951 62.300 -0.104 0.000 0.840 91 V CB -0.103 31.666 31.823 -0.091 0.000 1.036 91 V HN 1.789 nan 8.190 nan 0.000 0.466 92 G N 3.477 112.255 108.800 -0.036 0.000 4.825 92 G HA2 -0.303 3.657 3.960 0.000 0.000 0.224 92 G HA3 -0.303 3.657 3.960 0.000 0.000 0.224 92 G C 0.749 175.640 174.900 -0.015 0.000 1.356 92 G CA 1.649 46.740 45.100 -0.015 0.000 0.966 92 G HN 1.922 nan 8.290 nan 0.000 0.690 93 E N -0.766 119.423 120.200 -0.018 0.000 2.534 93 E HA 0.469 4.819 4.350 0.000 0.000 0.179 93 E C 0.583 177.174 176.600 -0.015 0.000 0.916 93 E CA 1.648 58.040 56.400 -0.013 0.000 1.354 93 E CB -0.385 29.313 29.700 -0.004 0.000 1.321 93 E HN 1.616 nan 8.360 nan 0.000 0.663 94 K N 0.283 120.671 120.400 -0.020 0.000 2.234 94 K HA 0.795 5.115 4.320 0.000 0.000 0.282 94 K C 0.308 176.893 176.600 -0.025 0.000 1.039 94 K CA 0.166 56.445 56.287 -0.014 0.000 0.928 94 K CB 0.611 33.108 32.500 -0.006 0.000 1.039 94 K HN 0.518 nan 8.250 nan 0.000 0.470 95 S N 2.758 118.451 115.700 -0.012 0.000 3.530 95 S HA 0.387 4.858 4.470 0.000 0.000 0.279 95 S C 1.328 175.932 174.600 0.006 0.000 1.280 95 S CA -0.566 57.627 58.200 -0.012 0.000 0.946 95 S CB -0.891 62.312 63.200 0.005 0.000 1.501 95 S HN 0.594 nan 8.310 nan 0.000 0.498 96 L N 0.956 122.176 121.223 -0.006 0.000 2.081 96 L HA 0.002 4.342 4.340 0.000 0.000 0.212 96 L C 1.370 178.296 176.870 0.093 0.000 1.080 96 L CA 1.152 56.024 54.840 0.054 0.000 0.754 96 L CB -0.412 41.673 42.059 0.044 0.000 0.893 96 L HN 0.643 nan 8.230 nan 0.000 0.433 97 T N -2.067 112.537 114.554 0.083 0.000 2.907 97 T HA 0.461 4.811 4.350 0.000 0.000 0.344 97 T C -1.811 172.979 174.700 0.151 0.000 1.675 97 T CA -0.765 61.407 62.100 0.120 0.000 1.076 97 T CB 1.034 70.006 68.868 0.174 0.000 1.483 97 T HN 0.079 nan 8.240 nan 0.000 0.487 98 c N 2.739 121.418 118.600 0.131 0.000 3.086 98 c HA 0.804 5.374 4.570 0.000 0.000 0.311 98 c C -0.972 173.180 174.090 0.104 0.000 1.260 98 c CA -1.066 55.363 56.329 0.167 0.000 1.426 98 c CB 1.966 44.540 42.510 0.106 0.000 1.826 98 c HN 1.004 nan 8.230 nan 0.000 0.474 99 K N 0.367 120.853 120.400 0.145 0.000 2.375 99 K HA 0.749 5.069 4.320 0.000 0.000 0.249 99 K C -0.636 176.011 176.600 0.079 0.000 0.942 99 K CA -0.443 55.871 56.287 0.045 0.000 0.806 99 K CB 1.507 33.968 32.500 -0.065 0.000 1.227 99 K HN 0.642 nan 8.250 nan 0.000 0.430 100 K N 2.976 123.397 120.400 0.035 0.000 2.300 100 K HA 0.369 4.689 4.320 0.000 0.000 0.264 100 K C -0.464 176.149 176.600 0.020 0.000 1.083 100 K CA -0.307 55.999 56.287 0.031 0.000 0.958 100 K CB -0.432 32.076 32.500 0.013 0.000 1.318 100 K HN 0.553 nan 8.250 nan 0.000 0.448 101 I N 1.126 121.717 120.570 0.035 0.000 2.460 101 I HA 0.281 4.451 4.170 0.000 0.000 0.298 101 I C -0.404 175.704 176.117 -0.014 0.000 0.989 101 I CA -1.000 60.312 61.300 0.020 0.000 1.173 101 I CB 2.250 40.286 38.000 0.061 0.000 1.338 101 I HN 0.647 nan 8.210 nan 0.000 0.456 102 D N 5.641 126.021 120.400 -0.034 0.000 2.467 102 D HA 0.271 4.911 4.640 0.000 0.000 0.220 102 D C 1.008 177.272 176.300 -0.060 0.000 1.103 102 D CA -0.317 53.651 54.000 -0.054 0.000 0.886 102 D CB 0.776 41.538 40.800 -0.064 0.000 1.025 102 D HN 0.446 nan 8.370 nan 0.000 0.514 103 L N 2.390 123.555 121.223 -0.096 0.000 2.386 103 L HA -0.246 4.094 4.340 0.000 0.000 0.220 103 L C 2.133 178.985 176.870 -0.031 0.000 1.115 103 L CA 1.771 56.536 54.840 -0.125 0.000 0.780 103 L CB -0.843 41.025 42.059 -0.318 0.000 0.902 103 L HN 0.559 nan 8.230 nan 0.000 0.442 104 T N -5.852 108.717 114.554 0.025 0.000 3.129 104 T HA -0.010 4.340 4.350 0.000 0.000 0.251 104 T C 1.420 176.187 174.700 0.111 0.000 1.117 104 T CA 0.712 62.930 62.100 0.197 0.000 1.034 104 T CB -0.186 68.793 68.868 0.185 0.000 0.968 104 T HN 0.425 nan 8.240 nan 0.000 0.526 105 T N 0.154 114.689 114.554 -0.032 0.000 3.054 105 T HA 0.342 4.692 4.350 0.000 0.000 0.255 105 T C 1.081 175.651 174.700 -0.217 0.000 1.035 105 T CA -0.361 61.663 62.100 -0.127 0.000 0.941 105 T CB -0.603 68.173 68.868 -0.154 0.000 1.026 105 T HN 0.698 nan 8.240 nan 0.000 0.533 106 I N -0.946 119.537 120.570 -0.144 0.000 3.424 106 I HA 0.582 4.752 4.170 0.000 0.000 0.339 106 I C -0.771 175.350 176.117 0.006 0.000 1.549 106 I CA -0.969 60.209 61.300 -0.203 0.000 1.049 106 I CB 0.537 38.603 38.000 0.110 0.000 1.439 106 I HN -0.201 nan 8.210 nan 0.000 0.500 107 V N 2.211 122.096 119.914 -0.048 0.000 2.686 107 V HA 0.215 4.336 4.120 0.000 0.000 0.295 107 V C 0.251 176.402 176.094 0.094 0.000 1.055 107 V CA -0.128 62.211 62.300 0.065 0.000 1.050 107 V CB 1.415 33.244 31.823 0.010 0.000 0.984 107 V HN 0.482 nan 8.190 nan 0.000 0.482 108 K N 6.362 126.897 120.400 0.224 0.000 2.483 108 K HA 0.468 4.788 4.320 0.000 0.000 0.256 108 K C -2.808 173.878 176.600 0.143 0.000 0.961 108 K CA -1.888 54.500 56.287 0.169 0.000 0.873 108 K CB 1.951 34.530 32.500 0.131 0.000 1.107 108 K HN 0.354 nan 8.250 nan 0.000 0.432 109 P HA -0.046 nan 4.420 nan 0.000 0.269 109 P C -0.922 176.516 177.300 0.230 0.000 1.217 109 P CA 0.009 63.157 63.100 0.080 0.000 0.783 109 P CB 0.538 32.090 31.700 -0.248 0.000 0.898 110 E N 0.478 120.964 120.200 0.476 0.000 2.366 110 E HA 0.347 4.697 4.350 0.000 0.000 0.266 110 E C 0.020 176.771 176.600 0.252 0.000 1.051 110 E CA -0.621 55.957 56.400 0.296 0.000 0.884 110 E CB 0.513 30.372 29.700 0.265 0.000 1.006 110 E HN 0.418 nan 8.360 nan 0.000 0.417 111 A N 4.395 127.325 122.820 0.183 0.000 2.462 111 A HA 0.248 4.568 4.320 0.000 0.000 0.243 111 A C -2.117 175.623 177.584 0.261 0.000 1.076 111 A CA -1.132 51.005 52.037 0.167 0.000 0.773 111 A CB -0.245 18.833 19.000 0.130 0.000 1.010 111 A HN 0.344 nan 8.150 nan 0.000 0.493 112 P HA 0.423 nan 4.420 nan 0.000 0.271 112 P C -0.578 176.895 177.300 0.288 0.000 1.238 112 P CA 0.250 63.436 63.100 0.142 0.000 0.794 112 P CB 0.198 31.799 31.700 -0.165 0.000 0.959 113 F N -3.506 116.500 119.950 0.093 0.000 2.779 113 F HA 0.495 5.022 4.527 0.000 0.000 0.316 113 F C -0.635 175.230 175.800 0.108 0.000 1.164 113 F CA -1.218 56.839 58.000 0.094 0.000 0.924 113 F CB 0.123 39.175 39.000 0.087 0.000 1.348 113 F HN 0.229 nan 8.300 nan 0.000 0.467 114 D N 1.422 121.976 120.400 0.258 0.000 2.723 114 D HA -0.178 4.462 4.640 0.000 0.000 0.236 114 D C -0.196 176.120 176.300 0.026 0.000 1.138 114 D CA 0.738 54.817 54.000 0.131 0.000 0.676 114 D CB -0.520 40.325 40.800 0.076 0.000 1.069 114 D HN 0.694 nan 8.370 nan 0.000 0.430 115 L N 0.026 121.280 121.223 0.052 0.000 2.482 115 L HA 0.191 4.531 4.340 0.000 0.000 0.273 115 L C 0.491 177.213 176.870 -0.246 0.000 1.228 115 L CA 0.757 55.578 54.840 -0.033 0.000 0.827 115 L CB 0.809 42.864 42.059 -0.007 0.000 1.099 115 L HN 0.194 nan 8.230 nan 0.000 0.494 116 S N 2.400 117.812 115.700 -0.479 0.000 2.561 116 S HA 0.311 4.781 4.470 0.000 0.000 0.292 116 S C -1.085 173.103 174.600 -0.686 0.000 1.107 116 S CA -0.684 57.061 58.200 -0.758 0.000 0.969 116 S CB 0.877 63.899 63.200 -0.296 0.000 1.150 116 S HN 0.320 nan 8.310 nan 0.000 0.451 117 V N 4.585 123.929 119.914 -0.951 0.000 2.644 117 V HA 0.719 4.839 4.120 0.000 0.000 0.295 117 V C -0.219 175.726 176.094 -0.248 0.000 1.053 117 V CA -0.384 61.592 62.300 -0.541 0.000 0.987 117 V CB 1.718 33.101 31.823 -0.734 0.000 1.006 117 V HN 0.727 nan 8.190 nan 0.000 0.472 118 V N 2.887 122.677 119.914 -0.207 0.000 2.612 118 V HA 0.503 4.623 4.120 0.000 0.000 0.301 118 V C -0.225 175.826 176.094 -0.072 0.000 1.059 118 V CA -0.791 61.454 62.300 -0.091 0.000 0.886 118 V CB 1.317 33.089 31.823 -0.085 0.000 1.007 118 V HN 0.909 nan 8.190 nan 0.000 0.426 119 Y N 2.981 123.275 120.300 -0.010 0.000 2.327 119 Y HA 0.720 5.270 4.550 0.000 0.000 0.336 119 Y C 0.507 176.413 175.900 0.010 0.000 1.035 119 Y CA -1.059 57.049 58.100 0.014 0.000 1.165 119 Y CB 0.644 39.145 38.460 0.068 0.000 1.181 119 Y HN 0.785 nan 8.280 nan 0.000 0.494 120 R N 3.641 124.143 120.500 0.003 0.000 2.215 120 R HA 0.405 4.745 4.340 0.000 0.000 0.336 120 R C 1.365 177.673 176.300 0.013 0.000 0.996 120 R CA 0.490 56.591 56.100 0.002 0.000 0.847 120 R CB 1.132 31.427 30.300 -0.009 0.000 1.127 120 R HN 1.058 nan 8.270 nan 0.000 0.465 121 E N 2.978 123.187 120.200 0.016 0.000 2.048 121 E HA -0.203 4.147 4.350 0.000 0.000 0.202 121 E C 1.808 178.417 176.600 0.016 0.000 1.021 121 E CA 1.939 58.351 56.400 0.019 0.000 0.825 121 E CB -0.974 28.737 29.700 0.017 0.000 0.756 121 E HN 0.829 nan 8.360 nan 0.000 0.454 122 G N 0.372 109.179 108.800 0.011 0.000 2.511 122 G HA2 0.004 3.964 3.960 0.000 0.000 0.216 122 G HA3 0.004 3.964 3.960 0.000 0.000 0.216 122 G C 2.010 176.916 174.900 0.010 0.000 1.218 122 G CA 2.237 47.342 45.100 0.009 0.000 0.788 122 G HN 1.227 nan 8.290 nan 0.000 0.560 123 A N 0.162 122.986 122.820 0.007 0.000 2.239 123 A HA 0.168 4.488 4.320 0.000 0.000 0.209 123 A C 1.163 178.755 177.584 0.013 0.000 1.171 123 A CA 0.934 52.975 52.037 0.007 0.000 0.768 123 A CB -0.579 18.421 19.000 0.001 0.000 0.790 123 A HN 0.487 nan 8.150 nan 0.000 0.478 124 N N 0.465 119.177 118.700 0.019 0.000 2.705 124 N HA -0.165 4.575 4.740 0.000 0.000 0.255 124 N C -0.899 174.632 175.510 0.034 0.000 1.008 124 N CA 1.483 54.550 53.050 0.029 0.000 0.742 124 N CB -0.859 37.645 38.487 0.029 0.000 0.906 124 N HN 0.907 nan 8.380 nan 0.000 0.541 125 D N -2.567 117.848 120.400 0.026 0.000 2.609 125 D HA 0.596 5.236 4.640 0.000 0.000 0.239 125 D C -0.740 175.561 176.300 0.001 0.000 1.229 125 D CA -0.498 53.514 54.000 0.019 0.000 0.808 125 D CB 0.213 41.014 40.800 0.003 0.000 1.448 125 D HN -0.054 nan 8.370 nan 0.000 0.433 126 F N -0.302 119.634 119.950 -0.023 0.000 2.469 126 F HA 0.708 5.235 4.527 0.000 0.000 0.332 126 F C -0.333 175.383 175.800 -0.140 0.000 1.103 126 F CA -1.215 56.732 58.000 -0.089 0.000 0.979 126 F CB 1.732 40.647 39.000 -0.142 0.000 1.137 126 F HN 0.446 nan 8.300 nan 0.000 0.463 127 V N 5.215 125.038 119.914 -0.152 0.000 2.294 127 V HA 0.553 4.674 4.120 0.000 0.000 0.272 127 V C -0.379 175.588 176.094 -0.211 0.000 1.027 127 V CA -0.547 61.660 62.300 -0.154 0.000 0.823 127 V CB 0.389 32.142 31.823 -0.116 0.000 1.030 127 V HN 0.825 nan 8.190 nan 0.000 0.457 128 V N 7.123 126.904 119.914 -0.221 0.000 2.488 128 V HA 0.560 4.680 4.120 0.000 0.000 0.277 128 V C 0.627 176.613 176.094 -0.179 0.000 1.046 128 V CA 0.558 62.722 62.300 -0.227 0.000 0.986 128 V CB 1.262 32.974 31.823 -0.184 0.000 0.989 128 V HN 1.056 nan 8.190 nan 0.000 0.475 129 T N 2.693 117.126 114.554 -0.201 0.000 2.883 129 T HA 0.878 5.228 4.350 0.000 0.000 0.301 129 T C -0.931 173.638 174.700 -0.219 0.000 1.158 129 T CA -0.665 61.243 62.100 -0.319 0.000 1.007 129 T CB 2.205 70.893 68.868 -0.301 0.000 1.186 129 T HN 0.594 nan 8.240 nan 0.000 0.499 130 F N -0.751 119.063 119.950 -0.226 0.000 2.789 130 F HA 0.860 5.387 4.527 0.000 0.000 0.319 130 F C -1.180 174.417 175.800 -0.339 0.000 1.168 130 F CA -1.217 56.619 58.000 -0.274 0.000 0.934 130 F CB 0.892 39.734 39.000 -0.263 0.000 1.375 130 F HN 0.750 nan 8.300 nan 0.000 0.480 131 N N -0.979 117.586 118.700 -0.226 0.000 2.321 131 N HA 0.637 5.377 4.740 0.000 0.000 0.290 131 N C -1.888 173.321 175.510 -0.501 0.000 1.212 131 N CA -0.296 52.474 53.050 -0.468 0.000 0.767 131 N CB 2.502 40.566 38.487 -0.705 0.000 1.494 131 N HN 0.923 nan 8.380 nan 0.000 0.479 132 T N -0.133 114.316 114.554 -0.174 0.000 3.011 132 T HA 0.272 4.622 4.350 0.000 0.000 0.303 132 T C 0.702 175.585 174.700 0.305 0.000 0.997 132 T CA -0.302 61.895 62.100 0.161 0.000 1.007 132 T CB 0.156 69.199 68.868 0.292 0.000 1.017 132 T HN 0.508 nan 8.240 nan 0.000 0.443 133 S N 3.347 119.347 115.700 0.499 0.000 2.493 133 S HA -0.130 4.340 4.470 0.000 0.000 0.243 133 S C 1.444 176.129 174.600 0.142 0.000 0.991 133 S CA 0.737 59.121 58.200 0.307 0.000 0.957 133 S CB -0.602 62.726 63.200 0.213 0.000 0.756 133 S HN 0.857 nan 8.310 nan 0.000 0.521 134 H N 1.096 120.266 119.070 0.168 0.000 2.521 134 H HA 0.148 4.704 4.556 0.000 0.000 0.286 134 H C 1.848 177.230 175.328 0.090 0.000 1.034 134 H CA 1.184 57.303 56.048 0.117 0.000 1.278 134 H CB -0.074 29.760 29.762 0.119 0.000 1.386 134 H HN 0.439 nan 8.280 nan 0.000 0.567 135 L N 0.985 122.323 121.223 0.192 0.000 2.083 135 L HA -0.197 4.143 4.340 0.000 0.000 0.209 135 L C 2.270 179.181 176.870 0.068 0.000 1.083 135 L CA 1.146 56.057 54.840 0.118 0.000 0.752 135 L CB -0.258 41.856 42.059 0.091 0.000 0.899 135 L HN 0.336 nan 8.230 nan 0.000 0.433 136 Q N 0.349 120.182 119.800 0.056 0.000 2.280 136 Q HA 0.103 4.444 4.340 0.000 0.000 0.202 136 Q C 0.044 176.043 176.000 -0.002 0.000 0.903 136 Q CA 0.114 55.930 55.803 0.023 0.000 0.948 136 Q CB -0.004 28.748 28.738 0.023 0.000 1.058 136 Q HN 0.422 nan 8.270 nan 0.000 0.493 137 K N 0.949 121.349 120.400 -0.000 0.000 2.138 137 K HA 0.195 4.515 4.320 0.000 0.000 0.251 137 K C 0.773 177.342 176.600 -0.050 0.000 1.015 137 K CA -0.517 55.752 56.287 -0.030 0.000 0.917 137 K CB 0.813 33.284 32.500 -0.048 0.000 1.021 137 K HN -0.167 nan 8.250 nan 0.000 0.485 138 K N 0.644 120.966 120.400 -0.130 0.000 2.334 138 K HA 0.042 4.362 4.320 0.000 0.000 0.195 138 K C 1.512 177.941 176.600 -0.284 0.000 1.045 138 K CA 1.132 57.271 56.287 -0.246 0.000 1.004 138 K CB 0.088 32.356 32.500 -0.388 0.000 0.837 138 K HN 0.484 nan 8.250 nan 0.000 0.510 139 Y N 0.820 121.131 120.300 0.018 0.000 2.304 139 Y HA 0.059 4.609 4.550 0.000 0.000 0.265 139 Y C 1.232 177.067 175.900 -0.108 0.000 1.074 139 Y CA -0.024 58.069 58.100 -0.012 0.000 1.102 139 Y CB -0.438 37.923 38.460 -0.164 0.000 1.037 139 Y HN -0.420 nan 8.280 nan 0.000 0.484 140 V N 3.096 122.926 119.914 -0.139 0.000 2.149 140 V HA 0.039 4.160 4.120 0.000 0.000 0.245 140 V C 0.535 176.728 176.094 0.165 0.000 1.349 140 V CA 0.192 62.423 62.300 -0.114 0.000 1.289 140 V CB -0.995 30.728 31.823 -0.167 0.000 1.401 140 V HN 0.426 nan 8.190 nan 0.000 0.501 141 K N 0.952 121.442 120.400 0.150 0.000 2.358 141 K HA 0.325 4.645 4.320 0.000 0.000 0.197 141 K C 0.075 176.736 176.600 0.102 0.000 1.025 141 K CA -0.111 56.258 56.287 0.137 0.000 1.104 141 K CB 0.487 33.036 32.500 0.082 0.000 0.855 141 K HN 0.367 nan 8.250 nan 0.000 0.531 142 V N 2.484 122.460 119.914 0.103 0.000 2.334 142 V HA 0.514 4.634 4.120 0.000 0.000 0.281 142 V C -0.533 175.557 176.094 -0.006 0.000 1.016 142 V CA -0.853 61.480 62.300 0.055 0.000 0.832 142 V CB 0.891 32.771 31.823 0.096 0.000 0.999 142 V HN 0.329 nan 8.190 nan 0.000 0.439 143 L N 4.559 125.712 121.223 -0.116 0.000 2.323 143 L HA 0.675 5.015 4.340 0.000 0.000 0.265 143 L C -0.344 176.311 176.870 -0.359 0.000 1.012 143 L CA -0.654 54.031 54.840 -0.258 0.000 0.820 143 L CB 2.346 44.203 42.059 -0.336 0.000 1.334 143 L HN 0.554 nan 8.230 nan 0.000 0.427 144 M N 2.341 121.758 119.600 -0.305 0.000 2.072 144 M HA 0.394 4.874 4.480 0.000 0.000 0.331 144 M C -1.133 175.114 176.300 -0.089 0.000 1.004 144 M CA -0.486 54.700 55.300 -0.190 0.000 0.952 144 M CB 0.552 33.094 32.600 -0.095 0.000 1.511 144 M HN 0.533 nan 8.290 nan 0.000 0.422 145 H N 2.305 121.473 119.070 0.164 0.000 2.511 145 H HA 0.279 4.835 4.556 0.000 0.000 0.346 145 H C -1.051 174.407 175.328 0.217 0.000 1.128 145 H CA -0.171 55.987 56.048 0.184 0.000 1.342 145 H CB 1.248 31.113 29.762 0.173 0.000 1.470 145 H HN 0.570 nan 8.280 nan 0.000 0.546 146 D N 2.304 122.875 120.400 0.286 0.000 2.446 146 D HA 0.180 4.821 4.640 0.000 0.000 0.251 146 D C -0.989 175.409 176.300 0.162 0.000 1.137 146 D CA -0.542 53.534 54.000 0.127 0.000 0.890 146 D CB 0.537 41.150 40.800 -0.312 0.000 1.071 146 D HN 0.106 nan 8.370 nan 0.000 0.528 147 V N 2.847 122.881 119.914 0.200 0.000 2.455 147 V HA 0.649 4.769 4.120 0.000 0.000 0.273 147 V C 0.636 176.896 176.094 0.277 0.000 1.045 147 V CA -0.389 62.025 62.300 0.190 0.000 0.976 147 V CB 0.562 32.483 31.823 0.164 0.000 0.993 147 V HN 0.723 nan 8.190 nan 0.000 0.475 148 A N 6.024 128.978 122.820 0.223 0.000 2.350 148 A HA 0.976 5.296 4.320 0.000 0.000 0.324 148 A C -1.055 176.693 177.584 0.272 0.000 1.118 148 A CA -0.546 51.532 52.037 0.068 0.000 0.783 148 A CB 1.386 20.181 19.000 -0.341 0.000 1.236 148 A HN 1.103 nan 8.150 nan 0.000 0.457 149 Y N -0.316 120.079 120.300 0.158 0.000 2.609 149 Y HA 0.840 5.390 4.550 0.000 0.000 0.336 149 Y C -0.599 175.266 175.900 -0.060 0.000 1.129 149 Y CA -1.211 56.977 58.100 0.147 0.000 1.040 149 Y CB 1.026 39.467 38.460 -0.032 0.000 1.310 149 Y HN 1.053 nan 8.280 nan 0.000 0.460 150 R N 0.814 121.118 120.500 -0.328 0.000 2.781 150 R HA 0.596 4.936 4.340 0.000 0.000 0.268 150 R C -1.774 174.484 176.300 -0.070 0.000 1.047 150 R CA -1.130 54.660 56.100 -0.516 0.000 0.925 150 R CB 1.872 31.491 30.300 -1.136 0.000 1.246 150 R HN 0.825 nan 8.270 nan 0.000 0.456 151 Q N 0.278 120.063 119.800 -0.026 0.000 2.309 151 Q HA 0.125 4.465 4.340 0.000 0.000 0.264 151 Q C 0.433 176.355 176.000 -0.130 0.000 1.008 151 Q CA -0.426 55.411 55.803 0.057 0.000 0.853 151 Q CB 2.063 30.806 28.738 0.009 0.000 1.314 151 Q HN 0.819 nan 8.270 nan 0.000 0.448 152 E N 2.263 122.389 120.200 -0.122 0.000 2.086 152 E HA -0.355 3.995 4.350 0.000 0.000 0.205 152 E C 1.639 178.167 176.600 -0.120 0.000 1.027 152 E CA 1.981 58.315 56.400 -0.110 0.000 0.830 152 E CB -0.531 29.107 29.700 -0.103 0.000 0.751 152 E HN 0.687 nan 8.360 nan 0.000 0.456 153 K N 1.400 121.726 120.400 -0.123 0.000 2.152 153 K HA -0.147 4.174 4.320 0.000 0.000 0.206 153 K C 1.025 177.562 176.600 -0.104 0.000 1.048 153 K CA 1.874 58.098 56.287 -0.104 0.000 0.933 153 K CB -0.944 31.495 32.500 -0.101 0.000 0.721 153 K HN 0.480 nan 8.250 nan 0.000 0.447 154 D N -0.877 119.445 120.400 -0.130 0.000 2.294 154 D HA 0.420 5.060 4.640 0.000 0.000 0.250 154 D C -0.744 175.444 176.300 -0.187 0.000 1.058 154 D CA -0.348 53.565 54.000 -0.145 0.000 0.950 154 D CB 1.222 41.926 40.800 -0.161 0.000 1.158 154 D HN 0.265 nan 8.370 nan 0.000 0.453 155 E N 0.481 120.586 120.200 -0.158 0.000 2.292 155 E HA 0.461 4.811 4.350 0.000 0.000 0.272 155 E C 0.244 176.784 176.600 -0.101 0.000 0.881 155 E CA 0.495 56.811 56.400 -0.141 0.000 0.754 155 E CB 1.029 30.688 29.700 -0.068 0.000 1.201 155 E HN 0.587 nan 8.360 nan 0.000 0.425 156 N N 0.823 119.489 118.700 -0.056 0.000 2.809 156 N HA -0.268 4.473 4.740 0.000 0.000 0.244 156 N C 0.085 175.665 175.510 0.117 0.000 1.018 156 N CA 2.049 55.169 53.050 0.116 0.000 0.917 156 N CB -2.213 36.334 38.487 0.100 0.000 1.130 156 N HN 0.691 nan 8.380 nan 0.000 0.591 157 K N -0.309 120.045 120.400 -0.077 0.000 2.385 157 K HA 0.539 4.859 4.320 0.000 0.000 0.229 157 K C -0.420 176.078 176.600 -0.170 0.000 1.089 157 K CA -0.302 55.949 56.287 -0.060 0.000 1.060 157 K CB -0.676 31.773 32.500 -0.086 0.000 1.698 157 K HN 0.595 nan 8.250 nan 0.000 0.469 158 W N 0.398 121.573 121.300 -0.209 0.000 2.303 158 W HA 0.417 5.077 4.660 0.000 0.000 0.334 158 W C 0.489 176.700 176.519 -0.513 0.000 1.197 158 W CA -0.220 56.878 57.345 -0.410 0.000 1.262 158 W CB 1.453 30.603 29.460 -0.516 0.000 1.153 158 W HN 0.289 nan 8.180 nan 0.000 0.596 159 T N 3.352 117.600 114.554 -0.510 0.000 2.753 159 T HA 0.202 4.552 4.350 0.000 0.000 0.297 159 T C -0.395 174.077 174.700 -0.380 0.000 0.981 159 T CA -0.514 61.267 62.100 -0.532 0.000 0.956 159 T CB -0.136 68.144 68.868 -0.981 0.000 0.936 159 T HN 0.176 nan 8.240 nan 0.000 0.463 160 H N 1.582 120.665 119.070 0.022 0.000 2.483 160 H HA 0.609 5.165 4.556 0.000 0.000 0.338 160 H C -0.466 174.950 175.328 0.147 0.000 1.152 160 H CA -0.504 55.604 56.048 0.100 0.000 1.264 160 H CB 1.679 31.471 29.762 0.049 0.000 1.510 160 H HN 0.272 nan 8.280 nan 0.000 0.530 161 V N 3.050 123.143 119.914 0.299 0.000 2.612 161 V HA 0.129 4.249 4.120 0.000 0.000 0.301 161 V C -0.138 176.084 176.094 0.212 0.000 1.059 161 V CA -0.937 61.501 62.300 0.231 0.000 0.886 161 V CB 1.751 33.706 31.823 0.221 0.000 1.007 161 V HN 0.758 nan 8.190 nan 0.000 0.426 162 N N 3.579 122.389 118.700 0.183 0.000 2.434 162 N HA 0.604 5.344 4.740 0.000 0.000 0.272 162 N C -0.971 174.648 175.510 0.181 0.000 1.040 162 N CA -0.494 52.670 53.050 0.190 0.000 0.956 162 N CB 2.179 40.768 38.487 0.170 0.000 1.108 162 N HN 0.426 nan 8.380 nan 0.000 0.481 163 L N 1.121 122.481 121.223 0.228 0.000 2.235 163 L HA 0.463 4.803 4.340 0.000 0.000 0.260 163 L C 0.678 177.664 176.870 0.193 0.000 1.025 163 L CA -0.012 54.963 54.840 0.225 0.000 0.836 163 L CB 1.940 44.184 42.059 0.308 0.000 1.395 163 L HN 0.422 nan 8.230 nan 0.000 0.443 164 S N -1.343 114.455 115.700 0.162 0.000 2.679 164 S HA 0.290 4.761 4.470 0.000 0.000 0.258 164 S C 0.080 174.757 174.600 0.129 0.000 1.068 164 S CA 0.389 58.633 58.200 0.074 0.000 1.115 164 S CB -0.030 63.191 63.200 0.036 0.000 1.078 164 S HN 0.839 nan 8.310 nan 0.000 0.603 165 S N 0.546 116.354 115.700 0.180 0.000 2.766 165 S HA 0.510 4.980 4.470 0.000 0.000 0.307 165 S C 0.500 175.151 174.600 0.085 0.000 1.121 165 S CA 0.103 58.368 58.200 0.108 0.000 0.980 165 S CB 0.937 64.145 63.200 0.013 0.000 1.159 165 S HN 0.304 nan 8.310 nan 0.000 0.546 166 T N -2.394 112.027 114.554 -0.222 0.000 3.251 166 T HA 0.361 4.711 4.350 0.000 0.000 0.259 166 T C -0.121 173.995 174.700 -0.973 0.000 0.998 166 T CA -0.453 61.099 62.100 -0.915 0.000 0.905 166 T CB -0.738 67.676 68.868 -0.756 0.000 1.067 166 T HN 0.650 nan 8.240 nan 0.000 0.569 167 K N 0.880 121.000 120.400 -0.466 0.000 2.535 167 K HA 0.614 4.934 4.320 0.000 0.000 0.250 167 K C -2.116 174.402 176.600 -0.135 0.000 0.948 167 K CA -1.058 55.047 56.287 -0.302 0.000 0.796 167 K CB 1.896 34.270 32.500 -0.209 0.000 1.216 167 K HN 0.192 nan 8.250 nan 0.000 0.432 168 L N 2.705 123.871 121.223 -0.096 0.000 2.422 168 L HA 0.595 4.935 4.340 0.000 0.000 0.264 168 L C -1.464 175.361 176.870 -0.076 0.000 0.984 168 L CA 0.044 54.865 54.840 -0.032 0.000 0.819 168 L CB 2.346 44.430 42.059 0.041 0.000 1.330 168 L HN 0.708 nan 8.230 nan 0.000 0.410 169 T N 3.556 118.074 114.554 -0.061 0.000 2.809 169 T HA 0.651 5.002 4.350 0.000 0.000 0.284 169 T C -0.679 173.979 174.700 -0.069 0.000 0.992 169 T CA -0.726 61.329 62.100 -0.075 0.000 0.957 169 T CB 1.171 70.006 68.868 -0.055 0.000 0.942 169 T HN 0.376 nan 8.240 nan 0.000 0.439 170 L N 3.392 124.556 121.223 -0.099 0.000 2.322 170 L HA 0.548 4.888 4.340 0.000 0.000 0.279 170 L C 0.100 176.958 176.870 -0.019 0.000 1.036 170 L CA -0.894 53.898 54.840 -0.080 0.000 0.807 170 L CB 1.489 43.444 42.059 -0.174 0.000 1.226 170 L HN 0.675 nan 8.230 nan 0.000 0.433 171 L N 1.725 122.958 121.223 0.016 0.000 2.312 171 L HA 0.145 4.485 4.340 0.000 0.000 0.281 171 L C 1.559 178.473 176.870 0.074 0.000 1.070 171 L CA -0.384 54.480 54.840 0.039 0.000 0.805 171 L CB 1.642 43.723 42.059 0.037 0.000 1.174 171 L HN 0.781 nan 8.230 nan 0.000 0.434 172 Q N 2.480 122.327 119.800 0.079 0.000 2.181 172 Q HA -0.218 4.122 4.340 0.000 0.000 0.205 172 Q C 1.764 177.819 176.000 0.092 0.000 0.980 172 Q CA 1.709 57.573 55.803 0.102 0.000 0.862 172 Q CB -0.930 27.857 28.738 0.082 0.000 0.905 172 Q HN 0.862 nan 8.270 nan 0.000 0.429 173 R N 1.314 121.856 120.500 0.070 0.000 2.237 173 R HA -0.045 4.295 4.340 0.000 0.000 0.219 173 R C 2.084 178.428 176.300 0.073 0.000 1.080 173 R CA 1.562 57.699 56.100 0.061 0.000 0.995 173 R CB -0.383 29.944 30.300 0.046 0.000 0.875 173 R HN 0.538 nan 8.270 nan 0.000 0.462 174 K N 0.105 120.558 120.400 0.088 0.000 2.358 174 K HA 0.337 4.657 4.320 0.000 0.000 0.197 174 K C 0.339 177.029 176.600 0.150 0.000 1.025 174 K CA -0.043 56.305 56.287 0.102 0.000 1.104 174 K CB -0.244 32.311 32.500 0.091 0.000 0.855 174 K HN 0.208 nan 8.250 nan 0.000 0.531 175 L N 1.883 123.217 121.223 0.185 0.000 2.346 175 L HA 0.391 4.731 4.340 0.000 0.000 0.276 175 L C -0.065 176.950 176.870 0.242 0.000 1.006 175 L CA -1.189 53.842 54.840 0.318 0.000 0.817 175 L CB 2.168 44.493 42.059 0.444 0.000 1.272 175 L HN 0.034 nan 8.230 nan 0.000 0.421 176 Q N 2.205 122.144 119.800 0.232 0.000 2.333 176 Q HA 0.091 4.431 4.340 0.000 0.000 0.299 176 Q C -2.235 173.749 176.000 -0.026 0.000 1.067 176 Q CA -0.977 54.856 55.803 0.050 0.000 0.943 176 Q CB 0.320 29.044 28.738 -0.024 0.000 1.233 176 Q HN 0.350 nan 8.270 nan 0.000 0.401 177 P HA 0.277 nan 4.420 nan 0.000 0.271 177 P C -0.817 176.433 177.300 -0.084 0.000 1.218 177 P CA 0.534 63.614 63.100 -0.034 0.000 0.780 177 P CB 0.513 32.205 31.700 -0.014 0.000 0.901 178 A N 1.131 123.905 122.820 -0.077 0.000 1.938 178 A HA 0.141 4.461 4.320 0.000 0.000 0.256 178 A C 0.294 177.780 177.584 -0.163 0.000 1.315 178 A CA 1.000 52.979 52.037 -0.097 0.000 0.744 178 A CB -1.961 16.998 19.000 -0.068 0.000 1.186 178 A HN 0.726 nan 8.150 nan 0.000 0.294 179 A N 0.324 122.993 122.820 -0.252 0.000 2.594 179 A HA 1.061 5.382 4.320 0.000 0.000 0.295 179 A C -0.223 177.088 177.584 -0.455 0.000 1.071 179 A CA 0.334 52.146 52.037 -0.375 0.000 0.685 179 A CB 0.898 19.575 19.000 -0.539 0.000 1.285 179 A HN 2.469 nan 8.150 nan 0.000 0.405 180 M N 1.552 120.925 119.600 -0.378 0.000 2.113 180 M HA 0.728 5.208 4.480 0.000 0.000 0.352 180 M C -1.091 175.023 176.300 -0.310 0.000 1.170 180 M CA -0.165 54.960 55.300 -0.292 0.000 1.053 180 M CB -0.327 32.187 32.600 -0.144 0.000 1.601 180 M HN 0.700 nan 8.290 nan 0.000 0.459 181 Y N 0.772 120.836 120.300 -0.393 0.000 2.457 181 Y HA 0.597 5.147 4.550 0.000 0.000 0.333 181 Y C 0.596 176.409 175.900 -0.145 0.000 1.119 181 Y CA -0.795 57.089 58.100 -0.361 0.000 1.143 181 Y CB 1.465 39.508 38.460 -0.696 0.000 1.230 181 Y HN 0.828 nan 8.280 nan 0.000 0.469 182 E N 3.842 124.104 120.200 0.104 0.000 2.187 182 E HA 0.514 4.864 4.350 0.000 0.000 0.268 182 E C -1.744 174.926 176.600 0.117 0.000 0.896 182 E CA -0.583 55.749 56.400 -0.112 0.000 0.766 182 E CB 1.706 31.270 29.700 -0.227 0.000 1.142 182 E HN 0.632 nan 8.360 nan 0.000 0.408 183 I N 3.787 124.443 120.570 0.143 0.000 2.769 183 I HA 0.489 4.659 4.170 0.000 0.000 0.298 183 I C -1.621 174.545 176.117 0.082 0.000 1.128 183 I CA -0.605 60.829 61.300 0.223 0.000 1.031 183 I CB 1.589 39.748 38.000 0.265 0.000 1.235 183 I HN 0.633 nan 8.210 nan 0.000 0.423 184 K N 5.380 125.787 120.400 0.010 0.000 2.575 184 K HA 0.739 5.059 4.320 0.000 0.000 0.279 184 K C -2.155 174.487 176.600 0.070 0.000 0.969 184 K CA -0.828 55.431 56.287 -0.047 0.000 0.868 184 K CB 2.239 34.590 32.500 -0.249 0.000 1.457 184 K HN 0.317 nan 8.250 nan 0.000 0.426 185 V N -0.148 119.859 119.914 0.155 0.000 3.141 185 V HA 0.738 4.858 4.120 0.000 0.000 0.312 185 V C -0.810 175.371 176.094 0.145 0.000 1.157 185 V CA -1.071 61.288 62.300 0.098 0.000 1.041 185 V CB 1.803 33.305 31.823 -0.536 0.000 1.071 185 V HN 1.034 nan 8.190 nan 0.000 0.441 186 R N -0.274 120.170 120.500 -0.094 0.000 2.690 186 R HA 0.744 5.084 4.340 0.000 0.000 0.269 186 R C -1.700 174.659 176.300 0.099 0.000 1.037 186 R CA -0.573 55.431 56.100 -0.159 0.000 0.877 186 R CB 1.725 31.623 30.300 -0.669 0.000 1.255 186 R HN 0.597 nan 8.270 nan 0.000 0.467 187 S N 1.294 117.102 115.700 0.181 0.000 2.566 187 S HA 0.683 5.153 4.470 0.000 0.000 0.298 187 S C -0.873 173.720 174.600 -0.011 0.000 1.083 187 S CA -0.845 57.484 58.200 0.214 0.000 0.978 187 S CB 1.669 64.979 63.200 0.183 0.000 1.073 187 S HN 0.582 nan 8.310 nan 0.000 0.491 188 I N 1.781 122.160 120.570 -0.318 0.000 2.647 188 I HA 0.498 4.668 4.170 0.000 0.000 0.295 188 I C -2.853 173.007 176.117 -0.428 0.000 1.078 188 I CA -2.673 58.241 61.300 -0.644 0.000 1.048 188 I CB 2.397 39.500 38.000 -1.495 0.000 1.239 188 I HN 0.360 nan 8.210 nan 0.000 0.421 189 P HA 0.129 nan 4.420 nan 0.000 0.267 189 P C -1.034 176.161 177.300 -0.174 0.000 1.200 189 P CA 0.468 63.453 63.100 -0.192 0.000 0.772 189 P CB 0.507 32.137 31.700 -0.117 0.000 0.855 190 D N -0.718 119.643 120.400 -0.065 0.000 2.497 190 D HA 0.038 4.678 4.640 0.000 0.000 0.256 190 D C 0.485 176.819 176.300 0.057 0.000 1.273 190 D CA 0.305 54.274 54.000 -0.051 0.000 0.812 190 D CB 0.126 40.875 40.800 -0.085 0.000 1.190 190 D HN 0.392 nan 8.370 nan 0.000 0.524 191 H N -1.381 117.722 119.070 0.056 0.000 4.843 191 H HA 0.182 4.738 4.556 0.000 0.000 0.127 191 H C 1.000 176.390 175.328 0.104 0.000 1.386 191 H CA 0.772 56.874 56.048 0.090 0.000 1.034 191 H CB -0.463 29.386 29.762 0.145 0.000 1.573 191 H HN -0.087 nan 8.280 nan 0.000 0.331 192 Y N 0.212 120.254 120.300 -0.431 0.000 2.263 192 Y HA 0.112 4.662 4.550 0.000 0.000 0.292 192 Y C -0.037 175.624 175.900 -0.398 0.000 1.130 192 Y CA 0.530 58.318 58.100 -0.520 0.000 1.179 192 Y CB -0.244 37.926 38.460 -0.483 0.000 0.998 192 Y HN 0.127 nan 8.280 nan 0.000 0.532 193 F N 1.370 121.388 119.950 0.112 0.000 2.378 193 F HA 0.437 4.964 4.527 0.000 0.000 0.319 193 F C 0.239 175.952 175.800 -0.145 0.000 1.155 193 F CA -0.495 57.505 58.000 -0.000 0.000 1.157 193 F CB 0.613 39.661 39.000 0.081 0.000 1.252 193 F HN -0.294 nan 8.300 nan 0.000 0.550 194 K N -0.238 120.163 120.400 0.002 0.000 2.480 194 K HA 0.815 5.135 4.320 0.000 0.000 0.258 194 K C -0.249 176.202 176.600 -0.248 0.000 0.990 194 K CA -0.938 55.249 56.287 -0.167 0.000 0.857 194 K CB 2.622 34.987 32.500 -0.225 0.000 1.384 194 K HN 0.828 nan 8.250 nan 0.000 0.446 195 G N 0.234 108.777 108.800 -0.428 0.000 2.452 195 G HA2 0.306 4.266 3.960 0.000 0.000 0.224 195 G HA3 0.306 4.266 3.960 0.000 0.000 0.224 195 G C -1.852 172.547 174.900 -0.835 0.000 1.208 195 G CA -0.783 43.891 45.100 -0.711 0.000 0.946 195 G HN 0.313 nan 8.290 nan 0.000 0.481 196 F N -0.860 118.984 119.950 -0.178 0.000 2.613 196 F HA 0.736 5.263 4.527 0.000 0.000 0.342 196 F C -0.240 175.377 175.800 -0.305 0.000 1.066 196 F CA -0.947 56.919 58.000 -0.224 0.000 1.002 196 F CB 0.979 39.906 39.000 -0.121 0.000 1.319 196 F HN 0.456 nan 8.300 nan 0.000 0.495 197 W N 1.362 122.676 121.300 0.023 0.000 2.190 197 W HA 0.405 5.065 4.660 0.000 0.000 0.330 197 W C 0.625 177.041 176.519 -0.172 0.000 1.299 197 W CA -0.189 57.071 57.345 -0.142 0.000 1.215 197 W CB 0.642 29.947 29.460 -0.258 0.000 1.147 197 W HN 0.535 nan 8.180 nan 0.000 0.563 198 S N 1.265 117.009 115.700 0.072 0.000 2.617 198 S HA 0.207 4.677 4.470 0.000 0.000 0.259 198 S C 0.070 174.611 174.600 -0.098 0.000 1.301 198 S CA -0.834 57.359 58.200 -0.011 0.000 0.984 198 S CB 1.025 64.238 63.200 0.021 0.000 0.954 198 S HN 0.478 nan 8.310 nan 0.000 0.572 199 E N -0.153 120.002 120.200 -0.075 0.000 2.422 199 E HA 0.235 4.585 4.350 0.000 0.000 0.260 199 E C -0.810 175.747 176.600 -0.071 0.000 1.108 199 E CA -0.099 56.256 56.400 -0.075 0.000 0.943 199 E CB 0.250 29.953 29.700 0.004 0.000 0.961 199 E HN 0.632 nan 8.360 nan 0.000 0.443 200 W N 1.280 122.562 121.300 -0.029 0.000 2.126 200 W HA 0.120 4.780 4.660 0.000 0.000 0.346 200 W C 0.799 177.307 176.519 -0.018 0.000 1.279 200 W CA -0.388 56.923 57.345 -0.057 0.000 1.259 200 W CB 0.465 29.862 29.460 -0.106 0.000 1.133 200 W HN 0.443 nan 8.180 nan 0.000 0.592 201 S N 2.034 117.927 115.700 0.322 0.000 2.632 201 S HA 0.481 4.951 4.470 0.000 0.000 0.267 201 S C -2.358 172.348 174.600 0.178 0.000 1.276 201 S CA -1.330 56.990 58.200 0.200 0.000 0.998 201 S CB 0.861 64.140 63.200 0.131 0.000 0.953 201 S HN 0.147 nan 8.310 nan 0.000 0.547 202 P HA 0.265 nan 4.420 nan 0.000 0.272 202 P C -0.543 176.826 177.300 0.114 0.000 1.223 202 P CA -0.222 62.960 63.100 0.136 0.000 0.784 202 P CB 0.471 32.261 31.700 0.150 0.000 0.923 203 S N 0.878 116.620 115.700 0.069 0.000 2.603 203 S HA 0.249 4.719 4.470 0.000 0.000 0.268 203 S C -0.644 173.980 174.600 0.039 0.000 1.317 203 S CA 0.069 58.252 58.200 -0.029 0.000 1.012 203 S CB 0.057 63.136 63.200 -0.201 0.000 0.926 203 S HN 0.364 nan 8.310 nan 0.000 0.539 204 Y N 1.073 121.276 120.300 -0.161 0.000 2.409 204 Y HA 0.522 5.072 4.550 0.000 0.000 0.343 204 Y C -1.688 174.175 175.900 -0.062 0.000 0.973 204 Y CA -1.005 57.091 58.100 -0.006 0.000 1.064 204 Y CB 0.949 39.443 38.460 0.057 0.000 1.207 204 Y HN 0.610 nan 8.280 nan 0.000 0.452 205 Y N 7.030 127.272 120.300 -0.096 0.000 2.341 205 Y HA 0.496 5.046 4.550 0.000 0.000 0.338 205 Y C -0.828 175.117 175.900 0.076 0.000 0.965 205 Y CA -1.055 57.076 58.100 0.051 0.000 1.108 205 Y CB 1.118 39.557 38.460 -0.036 0.000 1.180 205 Y HN 0.519 nan 8.280 nan 0.000 0.458 206 F N 0.632 120.704 119.950 0.204 0.000 2.588 206 F HA 0.792 5.319 4.527 0.000 0.000 0.314 206 F C -1.026 174.866 175.800 0.152 0.000 1.069 206 F CA -1.511 56.594 58.000 0.174 0.000 0.931 206 F CB 1.724 40.895 39.000 0.286 0.000 1.260 206 F HN 0.328 nan 8.300 nan 0.000 0.465 207 R N 1.545 122.104 120.500 0.099 0.000 2.460 207 R HA 0.531 4.871 4.340 0.000 0.000 0.303 207 R C -1.021 175.303 176.300 0.041 0.000 0.968 207 R CA -0.471 55.596 56.100 -0.054 0.000 0.889 207 R CB 1.716 32.004 30.300 -0.020 0.000 1.123 207 R HN 0.988 nan 8.270 nan 0.000 0.455 208 T N 2.777 117.294 114.554 -0.061 0.000 2.837 208 T HA 0.408 4.758 4.350 0.000 0.000 0.285 208 T C -1.999 172.709 174.700 0.014 0.000 0.984 208 T CA -1.676 60.457 62.100 0.054 0.000 1.049 208 T CB 1.371 70.274 68.868 0.058 0.000 0.947 208 T HN 0.450 nan 8.240 nan 0.000 0.472 209 P HA 0.000 nan 4.420 nan 0.000 0.216 209 P CA 0.000 63.116 63.100 0.026 0.000 0.800 209 P CB 0.000 31.725 31.700 0.042 0.000 0.726