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 3fo9_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSSYGN TFLNWYLQKS GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYFcSQ GTHVPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.571 176.600 -0.048 0.000 1.382 1 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 1 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 2 L N 2.263 123.449 121.223 -0.062 0.000 2.530 2 L HA 0.181 4.522 4.340 0.001 0.000 0.273 2 L C -0.642 176.223 176.870 -0.007 0.000 1.141 2 L CA 0.172 54.979 54.840 -0.056 0.000 0.905 2 L CB 0.386 42.410 42.059 -0.057 0.000 1.202 2 L HN 0.460 nan 8.230 nan 0.000 0.473 3 V N 7.426 127.340 119.914 0.001 0.000 2.461 3 V HA 0.238 4.358 4.120 0.001 0.000 0.275 3 V C 0.648 176.767 176.094 0.041 0.000 1.047 3 V CA -0.457 61.857 62.300 0.024 0.000 0.955 3 V CB 1.336 33.173 31.823 0.023 0.000 0.988 3 V HN 0.643 nan 8.190 nan 0.000 0.471 4 M N 4.129 123.760 119.600 0.052 0.000 2.047 4 M HA 0.313 4.793 4.480 0.001 0.000 0.342 4 M C -0.056 176.296 176.300 0.086 0.000 1.058 4 M CA -0.126 55.214 55.300 0.065 0.000 0.991 4 M CB 0.784 33.412 32.600 0.047 0.000 1.474 4 M HN 0.524 nan 8.290 nan 0.000 0.419 5 T N 3.370 117.982 114.554 0.096 0.000 2.738 5 T HA 0.343 4.693 4.350 0.001 0.000 0.298 5 T C 0.046 174.827 174.700 0.136 0.000 0.962 5 T CA -0.322 61.839 62.100 0.102 0.000 0.972 5 T CB 0.909 69.827 68.868 0.084 0.000 0.928 5 T HN 0.522 nan 8.240 nan 0.000 0.474 6 Q N 2.856 122.746 119.800 0.151 0.000 2.293 6 Q HA 0.580 4.920 4.340 0.001 0.000 0.261 6 Q C -0.642 175.465 176.000 0.179 0.000 0.960 6 Q CA -0.663 55.262 55.803 0.204 0.000 0.882 6 Q CB 1.026 29.913 28.738 0.248 0.000 1.275 6 Q HN 0.790 nan 8.270 nan 0.000 0.445 7 T N 1.069 115.734 114.554 0.185 0.000 2.900 7 T HA 0.665 5.016 4.350 0.001 0.000 0.303 7 T C -2.777 172.004 174.700 0.134 0.000 1.142 7 T CA -1.658 60.526 62.100 0.140 0.000 1.007 7 T CB 1.793 70.724 68.868 0.105 0.000 1.156 7 T HN 0.397 nan 8.240 nan 0.000 0.490 8 P HA 0.369 nan 4.420 nan 0.000 0.279 8 P C 0.711 178.077 177.300 0.111 0.000 1.276 8 P CA -0.833 62.323 63.100 0.092 0.000 0.801 8 P CB 1.378 33.120 31.700 0.070 0.000 1.127 9 L N -0.411 120.869 121.223 0.095 0.000 2.156 9 L HA -0.033 4.307 4.340 0.001 0.000 0.208 9 L C 0.958 177.892 176.870 0.106 0.000 1.095 9 L CA 1.399 56.299 54.840 0.100 0.000 0.770 9 L CB -0.151 41.952 42.059 0.074 0.000 0.914 9 L HN 0.519 nan 8.230 nan 0.000 0.439 10 S N -0.975 114.780 115.700 0.092 0.000 2.546 10 S HA 0.553 5.024 4.470 0.001 0.000 0.274 10 S C -0.977 173.676 174.600 0.088 0.000 1.121 10 S CA -0.708 57.551 58.200 0.099 0.000 0.887 10 S CB 2.564 65.815 63.200 0.084 0.000 1.094 10 S HN -0.042 nan 8.310 nan 0.000 0.474 11 L N 2.208 123.489 121.223 0.097 0.000 2.454 11 L HA 0.557 4.897 4.340 0.001 0.000 0.258 11 L C -3.032 173.886 176.870 0.080 0.000 1.025 11 L CA -1.907 52.976 54.840 0.072 0.000 0.901 11 L CB 1.166 43.254 42.059 0.047 0.000 1.210 11 L HN 0.411 nan 8.230 nan 0.000 0.457 12 P HA 0.340 nan 4.420 nan 0.000 0.276 12 P C -1.223 176.116 177.300 0.066 0.000 1.243 12 P CA -0.033 63.128 63.100 0.101 0.000 0.768 12 P CB 1.191 32.958 31.700 0.112 0.000 0.856 13 V N 2.657 122.606 119.914 0.058 0.000 2.733 13 V HA 0.268 4.388 4.120 0.001 0.000 0.306 13 V C 0.032 176.132 176.094 0.010 0.000 1.084 13 V CA -0.711 61.601 62.300 0.020 0.000 0.905 13 V CB 2.066 33.885 31.823 -0.007 0.000 1.010 13 V HN 0.399 nan 8.190 nan 0.000 0.424 14 S N 4.135 119.833 115.700 -0.003 0.000 2.579 14 S HA 0.515 4.986 4.470 0.001 0.000 0.275 14 S C 0.046 174.627 174.600 -0.032 0.000 1.345 14 S CA -0.561 57.627 58.200 -0.019 0.000 1.031 14 S CB 0.458 63.648 63.200 -0.016 0.000 0.892 14 S HN 0.535 nan 8.310 nan 0.000 0.529 15 L N 2.078 123.277 121.223 -0.040 0.000 2.490 15 L HA 0.324 4.664 4.340 0.001 0.000 0.274 15 L C 1.609 178.454 176.870 -0.043 0.000 1.201 15 L CA 0.723 55.538 54.840 -0.042 0.000 0.869 15 L CB -0.417 41.616 42.059 -0.044 0.000 1.123 15 L HN 1.079 nan 8.230 nan 0.000 0.484 16 G N 1.897 110.666 108.800 -0.051 0.000 2.241 16 G HA2 -0.281 3.679 3.960 0.001 0.000 0.244 16 G HA3 -0.281 3.679 3.960 0.001 0.000 0.244 16 G C 0.125 174.989 174.900 -0.060 0.000 0.998 16 G CA 0.183 45.251 45.100 -0.054 0.000 0.621 16 G HN 0.653 nan 8.290 nan 0.000 0.519 17 D N 0.283 120.648 120.400 -0.058 0.000 2.377 17 D HA 0.514 5.154 4.640 0.001 0.000 0.245 17 D C 0.610 176.859 176.300 -0.085 0.000 1.196 17 D CA 0.091 54.055 54.000 -0.060 0.000 0.962 17 D CB 0.415 41.187 40.800 -0.046 0.000 1.127 17 D HN 0.385 nan 8.370 nan 0.000 0.471 18 Q N 0.384 120.133 119.800 -0.085 0.000 2.241 18 Q HA 0.590 4.931 4.340 0.001 0.000 0.254 18 Q C -1.649 174.285 176.000 -0.110 0.000 0.917 18 Q CA -0.888 54.848 55.803 -0.111 0.000 0.919 18 Q CB 1.312 29.991 28.738 -0.098 0.000 1.237 18 Q HN 0.450 nan 8.270 nan 0.000 0.434 19 A N 2.530 125.260 122.820 -0.150 0.000 2.340 19 A HA 0.726 5.046 4.320 0.001 0.000 0.331 19 A C -0.998 176.482 177.584 -0.173 0.000 1.140 19 A CA -0.408 51.540 52.037 -0.149 0.000 0.801 19 A CB 1.682 20.577 19.000 -0.175 0.000 1.234 19 A HN 0.789 nan 8.150 nan 0.000 0.469 20 S N 1.081 116.696 115.700 -0.141 0.000 2.547 20 S HA 0.784 5.255 4.470 0.001 0.000 0.281 20 S C -0.967 173.558 174.600 -0.124 0.000 1.118 20 S CA -0.476 57.635 58.200 -0.150 0.000 0.947 20 S CB 0.828 63.968 63.200 -0.100 0.000 1.053 20 S HN 0.582 nan 8.310 nan 0.000 0.482 21 I N 2.528 122.993 120.570 -0.175 0.000 2.509 21 I HA 0.544 4.714 4.170 0.001 0.000 0.293 21 I C -0.046 176.096 176.117 0.041 0.000 1.020 21 I CA -0.523 60.728 61.300 -0.081 0.000 1.088 21 I CB 2.359 40.266 38.000 -0.154 0.000 1.267 21 I HN 0.806 nan 8.210 nan 0.000 0.430 22 S N 5.007 120.826 115.700 0.199 0.000 2.537 22 S HA 0.663 5.133 4.470 0.001 0.000 0.301 22 S C -1.056 173.809 174.600 0.441 0.000 1.092 22 S CA -0.341 58.040 58.200 0.302 0.000 1.048 22 S CB 1.451 64.756 63.200 0.176 0.000 1.053 22 S HN 0.702 nan 8.310 nan 0.000 0.501 23 c N 3.602 122.491 118.600 0.482 0.000 2.431 23 c HA 0.640 5.210 4.570 0.001 0.000 0.321 23 c C -0.297 173.983 174.090 0.316 0.000 1.202 23 c CA -0.707 55.826 56.329 0.340 0.000 1.398 23 c CB 1.031 43.634 42.510 0.155 0.000 2.047 23 c HN 0.976 nan 8.230 nan 0.000 0.465 24 R N 2.033 122.663 120.500 0.217 0.000 2.494 24 R HA 0.607 4.947 4.340 0.001 0.000 0.305 24 R C -0.279 176.119 176.300 0.163 0.000 0.959 24 R CA -0.074 56.135 56.100 0.181 0.000 0.864 24 R CB 2.048 32.414 30.300 0.110 0.000 1.159 24 R HN 0.862 nan 8.270 nan 0.000 0.446 25 S N 0.269 116.085 115.700 0.194 0.000 2.617 25 S HA 0.107 4.578 4.470 0.001 0.000 0.283 25 S C 1.063 175.718 174.600 0.091 0.000 1.189 25 S CA -0.713 57.575 58.200 0.146 0.000 1.036 25 S CB 1.813 65.135 63.200 0.203 0.000 1.014 25 S HN 0.658 nan 8.310 nan 0.000 0.522 26 S N 1.202 116.932 115.700 0.050 0.000 2.561 26 S HA 0.063 4.534 4.470 0.001 0.000 0.225 26 S C 0.890 175.493 174.600 0.005 0.000 0.977 26 S CA 0.139 58.351 58.200 0.021 0.000 0.926 26 S CB -0.839 62.362 63.200 0.002 0.000 0.769 26 S HN 0.899 nan 8.310 nan 0.000 0.533 27 S N 0.107 115.762 115.700 -0.076 0.000 2.719 27 S HA 0.564 5.034 4.470 0.001 0.000 0.285 27 S C -0.599 173.917 174.600 -0.140 0.000 1.137 27 S CA -0.976 57.107 58.200 -0.196 0.000 1.012 27 S CB -0.358 62.749 63.200 -0.155 0.000 1.134 27 S HN 0.207 nan 8.310 nan 0.000 0.544 28 Y N 1.490 121.790 120.300 0.001 0.000 2.804 28 Y HA 0.344 4.894 4.550 0.001 0.000 0.338 28 Y C 1.828 177.712 175.900 -0.026 0.000 1.252 28 Y CA 0.892 58.986 58.100 -0.009 0.000 1.576 28 Y CB -1.131 37.330 38.460 0.001 0.000 1.223 28 Y HN 1.127 nan 8.280 nan 0.000 0.536 29 G N 2.804 111.675 108.800 0.118 0.000 2.153 29 G HA2 -0.307 3.653 3.960 0.001 0.000 0.252 29 G HA3 -0.307 3.653 3.960 0.001 0.000 0.252 29 G C -0.137 174.714 174.900 -0.082 0.000 0.994 29 G CA -0.047 45.066 45.100 0.023 0.000 0.698 29 G HN 0.584 nan 8.290 nan 0.000 0.521 30 N N 0.654 119.261 118.700 -0.154 0.000 2.716 30 N HA 0.419 5.160 4.740 0.001 0.000 0.253 30 N C -0.828 174.368 175.510 -0.524 0.000 1.170 30 N CA -0.131 52.652 53.050 -0.445 0.000 0.807 30 N CB 1.460 39.751 38.487 -0.327 0.000 1.183 30 N HN 0.109 nan 8.380 nan 0.000 0.524 31 T N 1.851 116.114 114.554 -0.485 0.000 2.809 31 T HA 0.374 4.725 4.350 0.001 0.000 0.296 31 T C -0.067 174.390 174.700 -0.405 0.000 1.015 31 T CA -0.299 61.620 62.100 -0.302 0.000 0.954 31 T CB 0.126 68.968 68.868 -0.044 0.000 0.950 31 T HN 0.120 nan 8.240 nan 0.000 0.450 32 F N 3.904 123.801 119.950 -0.090 0.000 2.541 32 F HA 0.448 4.975 4.527 0.001 0.000 0.351 32 F C 0.077 175.745 175.800 -0.221 0.000 1.209 32 F CA -0.893 57.031 58.000 -0.127 0.000 1.277 32 F CB 0.060 38.987 39.000 -0.121 0.000 1.632 32 F HN 0.311 nan 8.300 nan 0.000 0.619 33 L N 3.107 124.215 121.223 -0.192 0.000 2.349 33 L HA 0.579 4.920 4.340 0.001 0.000 0.278 33 L C -1.072 175.605 176.870 -0.322 0.000 0.996 33 L CA -0.344 54.255 54.840 -0.401 0.000 0.825 33 L CB 0.854 42.391 42.059 -0.870 0.000 1.243 33 L HN 0.205 nan 8.230 nan 0.000 0.412 34 N N 3.431 121.926 118.700 -0.342 0.000 2.384 34 N HA 0.534 5.275 4.740 0.001 0.000 0.301 34 N C -1.851 173.352 175.510 -0.511 0.000 1.133 34 N CA -0.191 52.653 53.050 -0.343 0.000 0.853 34 N CB 1.457 39.753 38.487 -0.317 0.000 1.241 34 N HN 0.463 nan 8.380 nan 0.000 0.502 35 W N 0.977 122.054 121.300 -0.372 0.000 2.632 35 W HA 0.475 5.135 4.660 0.001 0.000 0.328 35 W C -0.732 175.427 176.519 -0.599 0.000 1.044 35 W CA -0.489 56.677 57.345 -0.299 0.000 1.225 35 W CB 0.920 30.313 29.460 -0.112 0.000 1.396 35 W HN 0.375 nan 8.180 nan 0.000 0.499 36 Y N 2.571 122.769 120.300 -0.171 0.000 2.562 36 Y HA 0.653 5.203 4.550 0.001 0.000 0.343 36 Y C -0.533 175.095 175.900 -0.452 0.000 1.025 36 Y CA -1.465 56.370 58.100 -0.442 0.000 1.082 36 Y CB 1.575 39.520 38.460 -0.860 0.000 1.264 36 Y HN 0.154 nan 8.280 nan 0.000 0.478 37 L N 2.424 123.494 121.223 -0.254 0.000 2.333 37 L HA 0.515 4.855 4.340 0.001 0.000 0.280 37 L C -0.984 175.750 176.870 -0.226 0.000 1.004 37 L CA -0.689 53.886 54.840 -0.443 0.000 0.820 37 L CB 1.827 43.535 42.059 -0.584 0.000 1.247 37 L HN 0.739 nan 8.230 nan 0.000 0.416 38 Q N 4.366 124.085 119.800 -0.135 0.000 2.368 38 Q HA 0.419 4.759 4.340 0.001 0.000 0.263 38 Q C -1.034 174.942 176.000 -0.040 0.000 1.009 38 Q CA -0.581 55.220 55.803 -0.003 0.000 0.818 38 Q CB 1.035 29.867 28.738 0.157 0.000 1.239 38 Q HN 0.674 nan 8.270 nan 0.000 0.464 39 K N 1.451 121.825 120.400 -0.042 0.000 2.090 39 K HA 0.222 4.542 4.320 0.001 0.000 0.250 39 K C -0.087 176.514 176.600 0.001 0.000 1.004 39 K CA -0.477 55.794 56.287 -0.026 0.000 0.919 39 K CB 1.243 33.727 32.500 -0.026 0.000 1.045 39 K HN 0.532 nan 8.250 nan 0.000 0.471 40 S N 0.529 116.236 115.700 0.011 0.000 2.575 40 S HA 0.111 4.581 4.470 0.001 0.000 0.295 40 S C 1.128 175.736 174.600 0.013 0.000 1.267 40 S CA 1.088 59.300 58.200 0.021 0.000 1.074 40 S CB -0.652 62.563 63.200 0.024 0.000 0.829 40 S HN 0.833 nan 8.310 nan 0.000 0.497 41 G N 3.568 112.377 108.800 0.015 0.000 2.184 41 G HA2 -0.229 3.731 3.960 0.001 0.000 0.264 41 G HA3 -0.229 3.731 3.960 0.001 0.000 0.264 41 G C -0.031 174.871 174.900 0.003 0.000 0.975 41 G CA 0.671 45.776 45.100 0.009 0.000 0.642 41 G HN 0.762 nan 8.290 nan 0.000 0.536 42 Q N -0.176 119.626 119.800 0.003 0.000 2.378 42 Q HA 0.667 5.007 4.340 0.001 0.000 0.276 42 Q C 0.420 176.420 176.000 0.001 0.000 1.083 42 Q CA -0.217 55.587 55.803 0.001 0.000 0.856 42 Q CB 1.788 30.525 28.738 -0.001 0.000 1.383 42 Q HN 0.537 nan 8.270 nan 0.000 0.458 43 S N 0.042 115.742 115.700 -0.001 0.000 2.652 43 S HA 0.523 4.993 4.470 0.001 0.000 0.270 43 S C -2.488 172.122 174.600 0.015 0.000 1.243 43 S CA -1.267 56.932 58.200 -0.001 0.000 0.999 43 S CB 0.555 63.749 63.200 -0.011 0.000 0.973 43 S HN 0.244 nan 8.310 nan 0.000 0.544 44 P HA 0.249 nan 4.420 nan 0.000 0.269 44 P C -0.775 176.559 177.300 0.058 0.000 1.209 44 P CA -0.168 62.967 63.100 0.058 0.000 0.776 44 P CB 0.332 32.090 31.700 0.096 0.000 0.876 45 K N 2.215 122.659 120.400 0.074 0.000 2.324 45 K HA 0.385 4.706 4.320 0.001 0.000 0.253 45 K C -0.630 176.018 176.600 0.080 0.000 0.932 45 K CA -1.183 55.148 56.287 0.073 0.000 0.799 45 K CB 1.925 34.433 32.500 0.014 0.000 1.154 45 K HN 0.291 nan 8.250 nan 0.000 0.425 46 L N 3.436 124.637 121.223 -0.036 0.000 2.455 46 L HA 0.045 4.385 4.340 0.001 0.000 0.272 46 L C 0.633 177.382 176.870 -0.202 0.000 1.174 46 L CA 0.615 55.250 54.840 -0.342 0.000 0.869 46 L CB 0.080 41.732 42.059 -0.679 0.000 1.130 46 L HN 0.708 nan 8.230 nan 0.000 0.474 47 L N 4.964 126.059 121.223 -0.213 0.000 2.453 47 L HA 0.306 4.647 4.340 0.001 0.000 0.190 47 L C -0.128 176.758 176.870 0.026 0.000 1.093 47 L CA 0.011 54.793 54.840 -0.097 0.000 0.834 47 L CB 0.129 42.102 42.059 -0.144 0.000 1.090 47 L HN 0.422 nan 8.230 nan 0.000 0.489 48 I N -0.192 120.382 120.570 0.007 0.000 2.619 48 I HA 0.276 4.446 4.170 0.001 0.000 0.292 48 I C -1.091 175.040 176.117 0.024 0.000 1.100 48 I CA -0.666 60.666 61.300 0.054 0.000 1.043 48 I CB 1.706 39.802 38.000 0.160 0.000 1.239 48 I HN 0.035 nan 8.210 nan 0.000 0.420 49 Y N 2.450 122.740 120.300 -0.016 0.000 2.524 49 Y HA 0.600 5.150 4.550 0.001 0.000 0.344 49 Y C 0.329 176.217 175.900 -0.020 0.000 1.012 49 Y CA -1.605 56.462 58.100 -0.055 0.000 1.068 49 Y CB 1.129 39.563 38.460 -0.043 0.000 1.249 49 Y HN 0.578 nan 8.280 nan 0.000 0.468 50 K N 2.524 122.964 120.400 0.067 0.000 3.278 50 K HA -0.232 4.089 4.320 0.001 0.000 0.270 50 K C 0.159 176.700 176.600 -0.099 0.000 0.955 50 K CA 0.849 57.103 56.287 -0.054 0.000 0.723 50 K CB -1.415 31.081 32.500 -0.007 0.000 1.382 50 K HN 0.883 nan 8.250 nan 0.000 0.461 51 V N -3.516 116.352 119.914 -0.076 0.000 0.473 51 V HA -0.454 3.667 4.120 0.001 0.000 0.092 51 V C 1.195 177.345 176.094 0.093 0.000 2.433 51 V CA 2.570 64.893 62.300 0.039 0.000 3.661 51 V CB -1.435 30.464 31.823 0.126 0.000 0.941 51 V HN 0.842 nan 8.190 nan 0.000 0.987 52 S N -1.629 114.059 115.700 -0.021 0.000 2.817 52 S HA 0.246 4.716 4.470 0.001 0.000 0.262 52 S C 0.109 174.629 174.600 -0.133 0.000 1.051 52 S CA 0.105 58.287 58.200 -0.030 0.000 1.185 52 S CB 0.127 63.325 63.200 -0.003 0.000 1.152 52 S HN 0.682 nan 8.310 nan 0.000 0.653 53 N N 2.876 121.381 118.700 -0.325 0.000 2.411 53 N HA 0.192 4.932 4.740 0.001 0.000 0.259 53 N C -0.527 174.736 175.510 -0.413 0.000 1.103 53 N CA -0.134 52.605 53.050 -0.518 0.000 0.954 53 N CB 1.102 38.908 38.487 -1.134 0.000 1.085 53 N HN 0.360 nan 8.380 nan 0.000 0.485 54 R N 2.150 122.567 120.500 -0.139 0.000 2.389 54 R HA 0.103 4.443 4.340 0.001 0.000 0.295 54 R C -0.340 176.054 176.300 0.156 0.000 1.075 54 R CA -0.359 55.752 56.100 0.019 0.000 1.005 54 R CB 0.341 30.665 30.300 0.040 0.000 0.987 54 R HN 0.356 nan 8.270 nan 0.000 0.452 55 F N 2.834 122.841 119.950 0.095 0.000 2.418 55 F HA 0.088 4.615 4.527 0.001 0.000 0.341 55 F C 0.489 176.346 175.800 0.094 0.000 1.120 55 F CA 0.182 58.293 58.000 0.185 0.000 1.232 55 F CB 1.137 40.220 39.000 0.137 0.000 1.175 55 F HN 0.468 nan 8.300 nan 0.000 0.569 56 S N 3.501 118.747 115.700 -0.758 0.000 2.702 56 S HA 0.302 4.772 4.470 0.001 0.000 0.314 56 S C 1.069 175.427 174.600 -0.403 0.000 1.244 56 S CA 1.120 58.964 58.200 -0.594 0.000 1.058 56 S CB -0.647 62.124 63.200 -0.714 0.000 0.783 56 S HN 1.634 nan 8.310 nan 0.000 0.503 57 G N 2.921 111.621 108.800 -0.166 0.000 2.225 57 G HA2 -0.240 3.720 3.960 0.001 0.000 0.254 57 G HA3 -0.240 3.720 3.960 0.001 0.000 0.254 57 G C 0.123 175.023 174.900 0.000 0.000 0.988 57 G CA 0.046 45.107 45.100 -0.065 0.000 0.625 57 G HN 1.060 nan 8.290 nan 0.000 0.527 58 V N 3.043 122.969 119.914 0.019 0.000 2.455 58 V HA 0.384 4.504 4.120 0.001 0.000 0.273 58 V C -1.235 174.924 176.094 0.108 0.000 1.045 58 V CA -1.194 61.134 62.300 0.046 0.000 0.976 58 V CB 1.029 32.878 31.823 0.043 0.000 0.993 58 V HN 0.158 nan 8.190 nan 0.000 0.475 59 P HA 0.017 nan 4.420 nan 0.000 0.266 59 P C 0.334 177.768 177.300 0.223 0.000 1.193 59 P CA -0.018 63.206 63.100 0.207 0.000 0.770 59 P CB 0.389 32.260 31.700 0.284 0.000 0.836 60 D N 1.452 121.917 120.400 0.108 0.000 2.384 60 D HA -0.163 4.478 4.640 0.001 0.000 0.222 60 D C 1.221 177.537 176.300 0.025 0.000 0.976 60 D CA 0.948 54.987 54.000 0.064 0.000 0.915 60 D CB -0.355 40.460 40.800 0.024 0.000 0.896 60 D HN 0.289 nan 8.370 nan 0.000 0.523 61 R N -0.628 119.864 120.500 -0.013 0.000 2.148 61 R HA 0.052 4.392 4.340 0.001 0.000 0.227 61 R C -0.016 176.101 176.300 -0.306 0.000 1.103 61 R CA 0.377 56.358 56.100 -0.199 0.000 0.983 61 R CB -0.220 29.881 30.300 -0.332 0.000 0.874 61 R HN 0.225 nan 8.270 nan 0.000 0.451 62 F N 0.980 120.904 119.950 -0.044 0.000 2.420 62 F HA 0.156 4.683 4.527 0.001 0.000 0.352 62 F C 0.630 176.384 175.800 -0.077 0.000 1.108 62 F CA -0.393 57.565 58.000 -0.071 0.000 1.162 62 F CB 1.281 40.262 39.000 -0.032 0.000 1.118 62 F HN -0.108 nan 8.300 nan 0.000 0.510 63 S N 1.481 117.198 115.700 0.029 0.000 2.564 63 S HA 0.923 5.394 4.470 0.001 0.000 0.274 63 S C -0.638 173.929 174.600 -0.056 0.000 1.124 63 S CA -0.888 57.308 58.200 -0.007 0.000 0.869 63 S CB 1.816 64.999 63.200 -0.028 0.000 1.105 63 S HN 0.889 nan 8.310 nan 0.000 0.472 64 G N 0.539 109.331 108.800 -0.013 0.000 2.495 64 G HA2 0.704 4.665 3.960 0.001 0.000 0.318 64 G HA3 0.704 4.665 3.960 0.001 0.000 0.318 64 G C -0.683 174.271 174.900 0.089 0.000 1.257 64 G CA -0.633 44.488 45.100 0.034 0.000 0.962 64 G HN 1.348 nan 8.290 nan 0.000 0.483 65 S N -0.449 115.341 115.700 0.150 0.000 2.720 65 S HA 0.991 5.461 4.470 0.001 0.000 0.287 65 S C -0.036 174.715 174.600 0.253 0.000 1.168 65 S CA -0.327 57.961 58.200 0.147 0.000 0.832 65 S CB 1.877 65.116 63.200 0.066 0.000 1.166 65 S HN 2.427 nan 8.310 nan 0.000 0.493 66 G N -0.464 108.426 108.800 0.150 0.000 2.351 66 G HA2 0.417 4.377 3.960 0.001 0.000 0.353 66 G HA3 0.417 4.377 3.960 0.001 0.000 0.353 66 G C -1.106 173.747 174.900 -0.077 0.000 1.358 66 G CA -0.134 44.969 45.100 0.005 0.000 0.995 66 G HN 1.556 nan 8.290 nan 0.000 0.611 67 S N -0.821 114.634 115.700 -0.408 0.000 2.566 67 S HA 0.707 5.177 4.470 0.001 0.000 0.273 67 S C 1.127 175.519 174.600 -0.346 0.000 1.157 67 S CA 1.271 59.340 58.200 -0.217 0.000 0.938 67 S CB 0.944 64.079 63.200 -0.109 0.000 1.087 67 S HN 2.862 nan 8.310 nan 0.000 0.474 68 G N 3.826 112.590 108.800 -0.061 0.000 4.862 68 G HA2 -0.410 3.550 3.960 0.001 0.000 0.344 68 G HA3 -0.410 3.550 3.960 0.001 0.000 0.344 68 G C 1.069 176.005 174.900 0.060 0.000 1.365 68 G CA 2.000 47.118 45.100 0.029 0.000 1.066 68 G HN 1.855 nan 8.290 nan 0.000 0.808 69 T N -2.748 111.713 114.554 -0.155 0.000 2.959 69 T HA 0.419 4.769 4.350 0.001 0.000 0.254 69 T C 0.056 174.614 174.700 -0.235 0.000 1.003 69 T CA 0.996 63.074 62.100 -0.036 0.000 0.950 69 T CB 0.734 69.607 68.868 0.009 0.000 1.090 69 T HN 0.394 nan 8.240 nan 0.000 0.503 70 D N 1.082 121.101 120.400 -0.635 0.000 2.308 70 D HA 0.630 5.270 4.640 0.001 0.000 0.242 70 D C -1.268 174.551 176.300 -0.802 0.000 1.059 70 D CA -0.308 53.414 54.000 -0.464 0.000 0.830 70 D CB 1.324 41.987 40.800 -0.228 0.000 1.161 70 D HN 0.253 nan 8.370 nan 0.000 0.494 71 F N 0.038 120.076 119.950 0.146 0.000 2.601 71 F HA 0.494 5.021 4.527 0.001 0.000 0.309 71 F C 0.206 176.210 175.800 0.339 0.000 1.089 71 F CA -0.674 57.466 58.000 0.232 0.000 0.940 71 F CB 2.416 41.559 39.000 0.239 0.000 1.273 71 F HN -0.095 nan 8.300 nan 0.000 0.450 72 T N 3.052 117.896 114.554 0.483 0.000 2.921 72 T HA 0.521 4.871 4.350 0.001 0.000 0.297 72 T C -1.598 173.078 174.700 -0.040 0.000 1.013 72 T CA -0.473 61.763 62.100 0.227 0.000 0.990 72 T CB 1.827 70.741 68.868 0.077 0.000 1.023 72 T HN 0.482 nan 8.240 nan 0.000 0.447 73 L N 3.061 123.935 121.223 -0.582 0.000 2.295 73 L HA 0.738 5.078 4.340 0.001 0.000 0.285 73 L C -0.309 176.278 176.870 -0.470 0.000 1.035 73 L CA -0.255 54.054 54.840 -0.884 0.000 0.806 73 L CB 0.958 41.973 42.059 -1.740 0.000 1.214 73 L HN 0.553 nan 8.230 nan 0.000 0.426 74 K N 5.033 125.242 120.400 -0.318 0.000 2.324 74 K HA 0.649 4.970 4.320 0.001 0.000 0.253 74 K C -1.473 174.964 176.600 -0.270 0.000 0.932 74 K CA -0.505 55.635 56.287 -0.246 0.000 0.799 74 K CB 1.198 33.599 32.500 -0.165 0.000 1.154 74 K HN 0.678 nan 8.250 nan 0.000 0.425 75 I N 3.734 124.104 120.570 -0.332 0.000 2.362 75 I HA 0.119 4.289 4.170 0.001 0.000 0.289 75 I C 1.117 177.035 176.117 -0.331 0.000 0.994 75 I CA -0.457 60.556 61.300 -0.479 0.000 1.158 75 I CB 1.944 39.599 38.000 -0.574 0.000 1.315 75 I HN 0.789 nan 8.210 nan 0.000 0.451 76 S N 5.590 121.108 115.700 -0.303 0.000 2.377 76 S HA 0.129 4.599 4.470 0.001 0.000 0.223 76 S C 1.002 175.503 174.600 -0.165 0.000 1.030 76 S CA 0.402 58.486 58.200 -0.193 0.000 0.970 76 S CB 0.098 63.206 63.200 -0.153 0.000 0.830 76 S HN 0.655 nan 8.310 nan 0.000 0.473 77 R N 1.095 121.483 120.500 -0.187 0.000 2.545 77 R HA 0.476 4.816 4.340 0.001 0.000 0.289 77 R C -1.642 174.565 176.300 -0.156 0.000 1.327 77 R CA -0.353 55.663 56.100 -0.140 0.000 1.040 77 R CB 1.967 32.205 30.300 -0.103 0.000 1.176 77 R HN 0.122 nan 8.270 nan 0.000 0.518 78 V N 3.077 122.905 119.914 -0.142 0.000 2.673 78 V HA -0.023 4.098 4.120 0.001 0.000 0.303 78 V C 0.619 176.671 176.094 -0.070 0.000 1.046 78 V CA 0.641 62.868 62.300 -0.122 0.000 1.126 78 V CB 0.714 32.483 31.823 -0.090 0.000 0.934 78 V HN 0.644 nan 8.190 nan 0.000 0.487 79 E N 2.562 122.738 120.200 -0.040 0.000 2.263 79 E HA 0.578 4.928 4.350 0.001 0.000 0.264 79 E C 0.884 177.495 176.600 0.018 0.000 0.923 79 E CA -0.334 56.061 56.400 -0.008 0.000 0.802 79 E CB 1.833 31.539 29.700 0.010 0.000 1.228 79 E HN 0.621 nan 8.360 nan 0.000 0.417 80 A N 1.433 124.256 122.820 0.005 0.000 1.940 80 A HA -0.236 4.084 4.320 0.001 0.000 0.219 80 A C 1.876 179.476 177.584 0.026 0.000 1.176 80 A CA 1.896 53.934 52.037 0.001 0.000 0.631 80 A CB -0.378 18.610 19.000 -0.020 0.000 0.814 80 A HN 0.650 nan 8.150 nan 0.000 0.446 81 E N 0.139 120.364 120.200 0.042 0.000 2.478 81 E HA -0.094 4.256 4.350 0.001 0.000 0.198 81 E C 0.603 177.269 176.600 0.108 0.000 1.046 81 E CA 0.721 57.156 56.400 0.058 0.000 0.870 81 E CB -0.139 29.594 29.700 0.055 0.000 0.818 81 E HN 0.504 nan 8.360 nan 0.000 0.527 82 D N 0.115 120.607 120.400 0.155 0.000 2.347 82 D HA -0.026 4.615 4.640 0.001 0.000 0.215 82 D C 0.751 177.226 176.300 0.292 0.000 0.976 82 D CA 0.195 54.368 54.000 0.288 0.000 0.884 82 D CB -0.287 40.685 40.800 0.287 0.000 0.915 82 D HN 0.372 nan 8.370 nan 0.000 0.526 83 L N -1.373 119.952 121.223 0.170 0.000 2.461 83 L HA 0.513 4.853 4.340 0.001 0.000 0.272 83 L C 0.613 177.545 176.870 0.103 0.000 1.197 83 L CA 0.004 54.938 54.840 0.157 0.000 0.836 83 L CB 0.758 42.867 42.059 0.084 0.000 1.105 83 L HN 0.150 nan 8.230 nan 0.000 0.477 84 G N 1.980 110.850 108.800 0.118 0.000 2.320 84 G HA2 0.154 4.114 3.960 0.001 0.000 0.274 84 G HA3 0.154 4.114 3.960 0.001 0.000 0.274 84 G C -1.549 173.391 174.900 0.068 0.000 1.324 84 G CA -0.342 44.779 45.100 0.035 0.000 0.957 84 G HN 0.657 nan 8.290 nan 0.000 0.481 85 V N 1.119 121.039 119.914 0.011 0.000 2.357 85 V HA 0.551 4.671 4.120 0.001 0.000 0.284 85 V C -0.856 175.283 176.094 0.075 0.000 1.018 85 V CA -0.569 61.816 62.300 0.142 0.000 0.841 85 V CB 0.760 32.698 31.823 0.192 0.000 0.991 85 V HN 0.551 nan 8.190 nan 0.000 0.437 86 Y N 5.990 126.437 120.300 0.244 0.000 2.313 86 Y HA 0.679 5.229 4.550 0.001 0.000 0.332 86 Y C 0.028 176.184 175.900 0.426 0.000 1.071 86 Y CA -0.565 57.679 58.100 0.240 0.000 1.169 86 Y CB 1.207 39.789 38.460 0.203 0.000 1.192 86 Y HN 0.673 nan 8.280 nan 0.000 0.487 87 F N 0.731 120.997 119.950 0.527 0.000 2.613 87 F HA 0.756 5.284 4.527 0.001 0.000 0.310 87 F C -0.814 175.205 175.800 0.364 0.000 1.085 87 F CA -2.054 56.212 58.000 0.444 0.000 0.945 87 F CB 0.191 39.363 39.000 0.287 0.000 1.298 87 F HN 0.545 nan 8.300 nan 0.000 0.455 88 c N 0.910 119.623 118.600 0.189 0.000 2.335 88 c HA 0.951 5.521 4.570 0.001 0.000 0.363 88 c C 0.078 174.208 174.090 0.068 0.000 1.198 88 c CA -0.130 55.957 56.329 -0.403 0.000 2.279 88 c CB 0.741 42.617 42.510 -1.057 0.000 2.334 88 c HN 1.262 nan 8.230 nan 0.000 0.559 89 S N 0.912 116.545 115.700 -0.112 0.000 2.537 89 S HA 0.687 5.157 4.470 0.001 0.000 0.270 89 S C -1.394 173.059 174.600 -0.244 0.000 1.142 89 S CA -0.527 57.586 58.200 -0.145 0.000 0.870 89 S CB 1.615 64.766 63.200 -0.081 0.000 1.112 89 S HN 1.214 nan 8.310 nan 0.000 0.466 90 Q N 0.752 120.406 119.800 -0.244 0.000 2.309 90 Q HA 0.779 5.119 4.340 0.001 0.000 0.264 90 Q C 0.225 176.155 176.000 -0.117 0.000 1.008 90 Q CA -0.586 55.129 55.803 -0.147 0.000 0.853 90 Q CB 1.466 30.174 28.738 -0.049 0.000 1.314 90 Q HN 0.945 nan 8.270 nan 0.000 0.448 91 G N 0.968 109.716 108.800 -0.087 0.000 3.735 91 G HA2 0.112 4.072 3.960 0.001 0.000 0.283 91 G HA3 0.112 4.072 3.960 0.001 0.000 0.283 91 G C 0.239 175.118 174.900 -0.036 0.000 1.007 91 G CA 0.009 44.976 45.100 -0.221 0.000 0.821 91 G HN 0.640 nan 8.290 nan 0.000 0.505 92 T N 0.417 115.006 114.554 0.058 0.000 2.937 92 T HA 0.100 4.450 4.350 0.001 0.000 0.260 92 T C 0.521 175.065 174.700 -0.260 0.000 1.051 92 T CA 0.634 62.689 62.100 -0.075 0.000 1.141 92 T CB -0.035 68.733 68.868 -0.168 0.000 0.879 92 T HN 0.316 nan 8.240 nan 0.000 0.459 93 H N 0.225 119.364 119.070 0.115 0.000 2.538 93 H HA 0.512 5.069 4.556 0.001 0.000 0.353 93 H C -0.921 174.370 175.328 -0.062 0.000 1.109 93 H CA -0.646 55.419 56.048 0.030 0.000 1.192 93 H CB 1.700 31.471 29.762 0.015 0.000 1.555 93 H HN -0.057 nan 8.280 nan 0.000 0.518 94 V N 5.313 125.177 119.914 -0.083 0.000 2.432 94 V HA 0.155 4.275 4.120 0.001 0.000 0.275 94 V C -1.495 174.507 176.094 -0.153 0.000 1.043 94 V CA -1.285 60.822 62.300 -0.321 0.000 0.925 94 V CB 1.042 32.634 31.823 -0.385 0.000 0.985 94 V HN 0.664 nan 8.190 nan 0.000 0.466 95 P HA 0.269 nan 4.420 nan 0.000 0.275 95 P C -1.105 176.103 177.300 -0.155 0.000 1.227 95 P CA -0.407 62.564 63.100 -0.215 0.000 0.781 95 P CB 0.396 32.038 31.700 -0.097 0.000 0.906 96 Y N 0.892 121.154 120.300 -0.064 0.000 2.497 96 Y HA 0.315 4.866 4.550 0.001 0.000 0.334 96 Y C 1.621 177.399 175.900 -0.202 0.000 1.199 96 Y CA 0.054 58.063 58.100 -0.152 0.000 1.425 96 Y CB 0.049 38.389 38.460 -0.199 0.000 1.291 96 Y HN 0.391 nan 8.280 nan 0.000 0.562 97 T N -0.279 114.191 114.554 -0.140 0.000 2.896 97 T HA 0.801 5.151 4.350 0.001 0.000 0.297 97 T C -1.111 173.362 174.700 -0.379 0.000 1.108 97 T CA -0.989 61.022 62.100 -0.147 0.000 1.004 97 T CB 1.460 70.322 68.868 -0.011 0.000 1.159 97 T HN 0.235 nan 8.240 nan 0.000 0.499 98 F N -0.065 119.891 119.950 0.011 0.000 2.561 98 F HA 0.704 5.231 4.527 0.001 0.000 0.321 98 F C 1.145 176.952 175.800 0.012 0.000 1.065 98 F CA -0.748 57.254 58.000 0.003 0.000 0.934 98 F CB 1.828 40.752 39.000 -0.126 0.000 1.215 98 F HN 1.018 nan 8.300 nan 0.000 0.471 99 G N 0.010 108.958 108.800 0.248 0.000 2.569 99 G HA2 0.377 4.338 3.960 0.001 0.000 0.249 99 G HA3 0.377 4.338 3.960 0.001 0.000 0.249 99 G C 0.898 175.904 174.900 0.176 0.000 1.216 99 G CA -0.222 44.995 45.100 0.196 0.000 0.845 99 G HN 0.965 nan 8.290 nan 0.000 0.568 100 G N -0.960 107.925 108.800 0.142 0.000 2.848 100 G HA2 0.486 4.446 3.960 0.001 0.000 0.208 100 G HA3 0.486 4.446 3.960 0.001 0.000 0.208 100 G C 0.960 175.931 174.900 0.119 0.000 1.152 100 G CA 0.881 46.036 45.100 0.092 0.000 0.789 100 G HN 1.931 nan 8.290 nan 0.000 0.531 101 G N -1.769 107.165 108.800 0.224 0.000 2.675 101 G HA2 0.167 4.128 3.960 0.001 0.000 0.686 101 G HA3 0.167 4.128 3.960 0.001 0.000 0.686 101 G C -0.629 174.437 174.900 0.276 0.000 1.215 101 G CA -0.406 44.873 45.100 0.297 0.000 0.777 101 G HN 0.609 nan 8.290 nan 0.000 0.638 102 T N 1.329 116.082 114.554 0.333 0.000 2.890 102 T HA 0.492 4.842 4.350 0.001 0.000 0.295 102 T C 0.177 175.053 174.700 0.293 0.000 0.993 102 T CA -0.595 61.671 62.100 0.277 0.000 0.979 102 T CB 1.545 70.576 68.868 0.270 0.000 0.967 102 T HN 0.731 nan 8.240 nan 0.000 0.441 103 K N 3.812 124.343 120.400 0.219 0.000 2.310 103 K HA 0.391 4.712 4.320 0.001 0.000 0.290 103 K C -0.376 176.352 176.600 0.214 0.000 1.077 103 K CA -0.659 55.756 56.287 0.213 0.000 0.922 103 K CB 0.209 32.806 32.500 0.162 0.000 1.057 103 K HN 0.424 nan 8.250 nan 0.000 0.479 104 L N 4.288 125.673 121.223 0.271 0.000 2.313 104 L HA 0.220 4.560 4.340 0.001 0.000 0.282 104 L C -0.452 176.532 176.870 0.191 0.000 1.092 104 L CA 0.372 55.348 54.840 0.226 0.000 0.831 104 L CB 0.807 43.050 42.059 0.306 0.000 1.159 104 L HN 0.681 nan 8.230 nan 0.000 0.442 105 E N 5.575 125.874 120.200 0.164 0.000 2.183 105 E HA 0.287 4.638 4.350 0.001 0.000 0.271 105 E C -1.135 175.547 176.600 0.136 0.000 0.919 105 E CA -0.920 55.587 56.400 0.179 0.000 0.781 105 E CB 1.273 31.120 29.700 0.244 0.000 1.140 105 E HN 0.495 nan 8.360 nan 0.000 0.402 106 I N 4.189 124.816 120.570 0.095 0.000 2.352 106 I HA 0.179 4.350 4.170 0.001 0.000 0.290 106 I C 0.592 176.700 176.117 -0.015 0.000 1.036 106 I CA -0.262 61.051 61.300 0.023 0.000 1.336 106 I CB 0.671 38.654 38.000 -0.029 0.000 1.407 106 I HN 0.411 nan 8.210 nan 0.000 0.497 107 K N 7.242 127.632 120.400 -0.017 0.000 2.326 107 K HA 0.416 4.737 4.320 0.001 0.000 0.275 107 K C 0.103 176.539 176.600 -0.273 0.000 1.018 107 K CA -0.295 55.946 56.287 -0.077 0.000 0.962 107 K CB 1.108 33.625 32.500 0.028 0.000 0.953 107 K HN 0.666 nan 8.250 nan 0.000 0.475 108 R N 0.047 120.213 120.500 -0.556 0.000 2.810 108 R HA 0.604 4.944 4.340 0.001 0.000 0.266 108 R C -1.316 174.818 176.300 -0.276 0.000 1.061 108 R CA -1.117 54.732 56.100 -0.418 0.000 0.943 108 R CB 0.633 30.656 30.300 -0.463 0.000 1.237 108 R HN 0.476 nan 8.270 nan 0.000 0.459 109 A N 1.058 123.809 122.820 -0.115 0.000 2.498 109 A HA 0.183 4.503 4.320 0.001 0.000 0.239 109 A C -0.559 177.103 177.584 0.130 0.000 1.068 109 A CA -0.126 51.923 52.037 0.019 0.000 0.766 109 A CB -0.201 18.812 19.000 0.022 0.000 1.003 109 A HN 0.628 nan 8.150 nan 0.000 0.497 110 D N 0.526 121.061 120.400 0.226 0.000 2.472 110 D HA 0.406 5.047 4.640 0.001 0.000 0.237 110 D C 0.169 176.633 176.300 0.273 0.000 1.141 110 D CA 1.594 55.789 54.000 0.326 0.000 0.875 110 D CB 0.766 41.706 40.800 0.233 0.000 1.192 110 D HN 0.767 nan 8.370 nan 0.000 0.450 111 A N 1.025 124.060 122.820 0.360 0.000 2.427 111 A HA 0.674 4.995 4.320 0.001 0.000 0.298 111 A C -0.418 177.340 177.584 0.290 0.000 1.036 111 A CA -0.693 51.505 52.037 0.269 0.000 0.701 111 A CB 1.484 20.617 19.000 0.221 0.000 1.250 111 A HN 0.553 nan 8.150 nan 0.000 0.412 112 A N 3.680 126.618 122.820 0.197 0.000 2.425 112 A HA 0.656 4.977 4.320 0.001 0.000 0.249 112 A C -2.212 175.422 177.584 0.083 0.000 1.084 112 A CA -1.106 51.005 52.037 0.123 0.000 0.781 112 A CB -0.452 18.609 19.000 0.103 0.000 1.019 112 A HN 0.587 nan 8.150 nan 0.000 0.490 113 P HA 0.166 nan 4.420 nan 0.000 0.271 113 P C -0.437 176.908 177.300 0.076 0.000 1.218 113 P CA 0.118 63.267 63.100 0.082 0.000 0.780 113 P CB 0.497 32.128 31.700 -0.115 0.000 0.901 114 T N 2.156 116.781 114.554 0.119 0.000 2.728 114 T HA 0.305 4.655 4.350 0.001 0.000 0.296 114 T C 0.108 174.873 174.700 0.108 0.000 0.940 114 T CA -0.278 61.878 62.100 0.093 0.000 1.013 114 T CB 0.266 69.189 68.868 0.092 0.000 0.912 114 T HN 0.082 nan 8.240 nan 0.000 0.484 115 V N 3.789 123.745 119.914 0.070 0.000 2.417 115 V HA 0.556 4.677 4.120 0.001 0.000 0.291 115 V C -0.030 176.099 176.094 0.059 0.000 1.024 115 V CA -0.656 61.682 62.300 0.064 0.000 0.861 115 V CB 1.737 33.556 31.823 -0.008 0.000 0.985 115 V HN 0.938 nan 8.190 nan 0.000 0.436 116 S N 5.274 121.044 115.700 0.116 0.000 2.521 116 S HA 0.700 5.170 4.470 0.001 0.000 0.295 116 S C -0.620 173.941 174.600 -0.064 0.000 1.098 116 S CA -0.432 57.779 58.200 0.018 0.000 0.999 116 S CB 2.031 65.329 63.200 0.164 0.000 1.034 116 S HN 0.678 nan 8.310 nan 0.000 0.483 117 I N 2.519 122.910 120.570 -0.298 0.000 2.530 117 I HA 0.661 4.831 4.170 0.001 0.000 0.297 117 I C -1.897 173.937 176.117 -0.472 0.000 1.011 117 I CA -1.133 60.083 61.300 -0.139 0.000 1.107 117 I CB 1.012 39.081 38.000 0.114 0.000 1.285 117 I HN 0.576 nan 8.210 nan 0.000 0.436 118 F N 6.786 126.794 119.950 0.097 0.000 2.539 118 F HA 0.502 5.030 4.527 0.001 0.000 0.328 118 F C -2.310 173.399 175.800 -0.152 0.000 1.148 118 F CA -2.101 55.867 58.000 -0.054 0.000 0.940 118 F CB 1.260 40.237 39.000 -0.039 0.000 1.194 118 F HN 0.250 nan 8.300 nan 0.000 0.438 119 P HA 0.147 nan 4.420 nan 0.000 0.271 119 P C -2.521 174.636 177.300 -0.238 0.000 1.233 119 P CA -0.991 61.817 63.100 -0.487 0.000 0.789 119 P CB 0.007 31.261 31.700 -0.744 0.000 0.951 120 P HA -0.005 nan 4.420 nan 0.000 0.265 120 P C -0.070 177.100 177.300 -0.216 0.000 1.187 120 P CA 0.350 63.240 63.100 -0.349 0.000 0.766 120 P CB 0.077 31.391 31.700 -0.643 0.000 0.820 121 S N 0.848 116.459 115.700 -0.148 0.000 2.600 121 S HA 0.108 4.578 4.470 0.001 0.000 0.265 121 S C 1.340 175.890 174.600 -0.083 0.000 1.325 121 S CA 0.044 58.188 58.200 -0.093 0.000 1.002 121 S CB 0.377 63.535 63.200 -0.070 0.000 0.921 121 S HN 0.464 nan 8.310 nan 0.000 0.554 122 S N 0.858 116.528 115.700 -0.049 0.000 2.402 122 S HA -0.143 4.328 4.470 0.001 0.000 0.229 122 S C 1.503 176.084 174.600 -0.032 0.000 1.021 122 S CA 0.868 59.050 58.200 -0.031 0.000 0.974 122 S CB -0.791 62.402 63.200 -0.012 0.000 0.800 122 S HN 0.841 nan 8.310 nan 0.000 0.484 123 E N 1.842 122.020 120.200 -0.036 0.000 2.049 123 E HA -0.298 4.052 4.350 0.001 0.000 0.198 123 E C 2.279 178.854 176.600 -0.042 0.000 1.007 123 E CA 1.482 57.862 56.400 -0.034 0.000 0.809 123 E CB -0.396 29.283 29.700 -0.034 0.000 0.749 123 E HN 0.709 nan 8.360 nan 0.000 0.450 124 Q N 0.912 120.676 119.800 -0.060 0.000 2.079 124 Q HA -0.132 4.208 4.340 0.001 0.000 0.200 124 Q C 2.416 178.377 176.000 -0.065 0.000 0.974 124 Q CA 0.838 56.599 55.803 -0.071 0.000 0.840 124 Q CB -0.023 28.655 28.738 -0.100 0.000 0.898 124 Q HN 0.285 nan 8.270 nan 0.000 0.430 125 L N 0.491 121.672 121.223 -0.069 0.000 2.079 125 L HA -0.185 4.156 4.340 0.001 0.000 0.210 125 L C 2.701 179.561 176.870 -0.016 0.000 1.081 125 L CA 1.715 56.529 54.840 -0.043 0.000 0.752 125 L CB -0.754 41.290 42.059 -0.025 0.000 0.896 125 L HN 0.469 nan 8.230 nan 0.000 0.433 126 T N -3.992 110.552 114.554 -0.016 0.000 2.962 126 T HA -0.108 4.242 4.350 0.001 0.000 0.270 126 T C 1.757 176.451 174.700 -0.010 0.000 1.088 126 T CA 1.044 63.140 62.100 -0.008 0.000 1.127 126 T CB -0.307 68.556 68.868 -0.008 0.000 0.883 126 T HN 0.414 nan 8.240 nan 0.000 0.493 127 S N 0.083 115.772 115.700 -0.018 0.000 2.575 127 S HA 0.476 4.947 4.470 0.001 0.000 0.215 127 S C 1.746 176.337 174.600 -0.016 0.000 0.966 127 S CA 0.232 58.421 58.200 -0.018 0.000 0.911 127 S CB -0.475 62.711 63.200 -0.024 0.000 0.780 127 S HN 1.261 nan 8.310 nan 0.000 0.514 128 G N -0.264 108.528 108.800 -0.013 0.000 2.141 128 G HA2 -0.022 3.938 3.960 0.001 0.000 0.231 128 G HA3 -0.022 3.938 3.960 0.001 0.000 0.231 128 G C 0.267 175.159 174.900 -0.014 0.000 0.984 128 G CA -0.306 44.791 45.100 -0.005 0.000 0.660 128 G HN 1.125 nan 8.290 nan 0.000 0.525 129 G N -1.135 107.644 108.800 -0.036 0.000 2.511 129 G HA2 0.903 4.863 3.960 0.001 0.000 0.318 129 G HA3 0.903 4.863 3.960 0.001 0.000 0.318 129 G C -0.362 174.475 174.900 -0.106 0.000 1.210 129 G CA -0.175 44.889 45.100 -0.060 0.000 0.969 129 G HN 1.717 nan 8.290 nan 0.000 0.484 130 A N 0.627 123.360 122.820 -0.145 0.000 2.768 130 A HA 0.651 4.972 4.320 0.001 0.000 0.298 130 A C -0.279 177.144 177.584 -0.269 0.000 1.159 130 A CA -0.423 51.448 52.037 -0.275 0.000 0.783 130 A CB 0.722 19.533 19.000 -0.315 0.000 1.333 130 A HN 0.688 nan 8.150 nan 0.000 0.412 131 S N 0.730 116.278 115.700 -0.252 0.000 2.480 131 S HA 0.587 5.057 4.470 0.001 0.000 0.286 131 S C 0.046 174.500 174.600 -0.243 0.000 1.180 131 S CA -0.448 57.611 58.200 -0.235 0.000 1.075 131 S CB 1.433 64.524 63.200 -0.182 0.000 0.996 131 S HN 0.622 nan 8.310 nan 0.000 0.487 132 V N 4.037 123.800 119.914 -0.251 0.000 2.398 132 V HA 0.465 4.585 4.120 0.001 0.000 0.286 132 V C -0.191 175.885 176.094 -0.031 0.000 1.026 132 V CA -0.651 61.592 62.300 -0.094 0.000 0.868 132 V CB 1.515 33.326 31.823 -0.020 0.000 0.982 132 V HN 0.655 nan 8.190 nan 0.000 0.443 133 V N 3.632 123.624 119.914 0.130 0.000 2.581 133 V HA 0.474 4.595 4.120 0.001 0.000 0.303 133 V C -0.224 176.016 176.094 0.242 0.000 1.041 133 V CA -0.495 61.847 62.300 0.071 0.000 0.907 133 V CB 1.857 33.543 31.823 -0.229 0.000 0.994 133 V HN 1.004 nan 8.190 nan 0.000 0.442 134 c N 5.826 124.509 118.600 0.138 0.000 2.364 134 c HA 0.729 5.299 4.570 0.001 0.000 0.324 134 c C -0.776 173.252 174.090 -0.103 0.000 1.234 134 c CA -0.706 55.656 56.329 0.054 0.000 1.417 134 c CB -0.223 42.261 42.510 -0.043 0.000 2.101 134 c HN 0.676 nan 8.230 nan 0.000 0.466 135 F N 5.771 125.865 119.950 0.242 0.000 2.420 135 F HA 0.658 5.186 4.527 0.001 0.000 0.342 135 F C 0.007 175.882 175.800 0.125 0.000 1.113 135 F CA -0.819 57.284 58.000 0.172 0.000 1.059 135 F CB 1.258 40.382 39.000 0.206 0.000 1.128 135 F HN 0.289 nan 8.300 nan 0.000 0.475 136 L N 4.059 125.475 121.223 0.322 0.000 2.366 136 L HA 0.384 4.724 4.340 0.001 0.000 0.266 136 L C -0.591 176.526 176.870 0.411 0.000 1.010 136 L CA -0.154 54.833 54.840 0.246 0.000 0.879 136 L CB 0.707 42.814 42.059 0.079 0.000 1.228 136 L HN 0.531 nan 8.230 nan 0.000 0.439 137 N N 2.036 120.926 118.700 0.317 0.000 2.456 137 N HA 0.404 5.145 4.740 0.001 0.000 0.296 137 N C -0.530 175.115 175.510 0.224 0.000 1.102 137 N CA -0.909 52.287 53.050 0.243 0.000 0.924 137 N CB 0.794 39.360 38.487 0.131 0.000 1.186 137 N HN 0.501 nan 8.380 nan 0.000 0.492 138 N N 0.490 119.239 118.700 0.081 0.000 2.708 138 N HA -0.197 4.543 4.740 0.001 0.000 0.255 138 N C -1.535 174.039 175.510 0.107 0.000 1.046 138 N CA 0.652 53.715 53.050 0.023 0.000 0.715 138 N CB -1.433 37.077 38.487 0.039 0.000 0.895 138 N HN 0.401 nan 8.380 nan 0.000 0.545 139 F N -2.046 117.972 119.950 0.113 0.000 2.541 139 F HA 0.850 5.377 4.527 0.001 0.000 0.331 139 F C -0.240 175.744 175.800 0.308 0.000 1.057 139 F CA -1.459 56.591 58.000 0.083 0.000 0.975 139 F CB 1.307 40.179 39.000 -0.213 0.000 1.246 139 F HN 0.022 nan 8.300 nan 0.000 0.484 140 Y N 1.579 122.145 120.300 0.443 0.000 2.480 140 Y HA 0.531 5.081 4.550 0.000 0.000 0.329 140 Y C -3.040 173.180 175.900 0.532 0.000 1.127 140 Y CA -2.389 55.986 58.100 0.458 0.000 1.037 140 Y CB 2.456 41.071 38.460 0.258 0.000 1.320 140 Y HN 0.440 nan 8.280 nan 0.000 0.446 141 P HA 0.173 nan 4.420 nan 0.000 0.279 141 P C -0.106 177.210 177.300 0.025 0.000 1.282 141 P CA -0.243 62.477 63.100 -0.633 0.000 0.788 141 P CB 0.809 32.221 31.700 -0.480 0.000 1.139 142 K N -0.486 119.747 120.400 -0.278 0.000 2.211 142 K HA -0.070 4.250 4.320 0.001 0.000 0.203 142 K C -0.599 176.040 176.600 0.066 0.000 1.050 142 K CA 1.208 57.300 56.287 -0.325 0.000 0.945 142 K CB -1.014 30.852 32.500 -1.057 0.000 0.732 142 K HN 0.352 nan 8.250 nan 0.000 0.451 143 D N 1.738 122.129 120.400 -0.014 0.000 2.401 143 D HA 0.269 4.909 4.640 0.001 0.000 0.254 143 D C -0.582 175.773 176.300 0.091 0.000 1.192 143 D CA 0.307 54.299 54.000 -0.013 0.000 0.885 143 D CB 0.774 41.525 40.800 -0.081 0.000 1.147 143 D HN 0.222 nan 8.370 nan 0.000 0.478 144 I N 1.808 122.425 120.570 0.079 0.000 2.827 144 I HA 0.347 4.517 4.170 0.001 0.000 0.298 144 I C -1.703 174.444 176.117 0.051 0.000 1.235 144 I CA -0.892 60.429 61.300 0.035 0.000 1.021 144 I CB 2.092 39.948 38.000 -0.240 0.000 1.259 144 I HN 0.225 nan 8.210 nan 0.000 0.427 145 N N 4.467 123.173 118.700 0.010 0.000 2.314 145 N HA 0.697 5.438 4.740 0.001 0.000 0.294 145 N C -1.907 173.590 175.510 -0.021 0.000 1.029 145 N CA -0.359 52.705 53.050 0.023 0.000 0.845 145 N CB 2.130 40.623 38.487 0.009 0.000 1.321 145 N HN 0.285 nan 8.380 nan 0.000 0.481 146 V N 2.745 122.656 119.914 -0.004 0.000 2.604 146 V HA 0.520 4.640 4.120 0.001 0.000 0.305 146 V C -0.351 175.699 176.094 -0.073 0.000 1.043 146 V CA -0.790 61.457 62.300 -0.087 0.000 0.888 146 V CB 1.649 33.410 31.823 -0.103 0.000 0.995 146 V HN 0.631 nan 8.190 nan 0.000 0.429 147 K N 3.105 123.405 120.400 -0.168 0.000 2.443 147 K HA 0.475 4.795 4.320 0.001 0.000 0.252 147 K C -1.929 174.548 176.600 -0.206 0.000 0.933 147 K CA -0.583 55.650 56.287 -0.089 0.000 0.792 147 K CB 1.723 34.191 32.500 -0.052 0.000 1.185 147 K HN 0.625 nan 8.250 nan 0.000 0.425 148 W N 3.462 124.753 121.300 -0.015 0.000 2.417 148 W HA 0.408 5.068 4.660 0.000 0.000 0.317 148 W C -0.157 176.338 176.519 -0.039 0.000 1.121 148 W CA -0.455 56.880 57.345 -0.018 0.000 1.208 148 W CB 1.399 30.856 29.460 -0.004 0.000 1.253 148 W HN 0.232 nan 8.180 nan 0.000 0.533 149 K N 4.055 124.556 120.400 0.169 0.000 2.378 149 K HA 0.614 4.934 4.320 0.001 0.000 0.252 149 K C -1.103 175.482 176.600 -0.025 0.000 0.931 149 K CA -0.934 55.379 56.287 0.042 0.000 0.794 149 K CB 2.309 34.789 32.500 -0.032 0.000 1.181 149 K HN 0.345 nan 8.250 nan 0.000 0.425 150 I N 2.366 122.855 120.570 -0.136 0.000 2.418 150 I HA 0.106 4.277 4.170 0.001 0.000 0.287 150 I C -0.462 175.465 176.117 -0.315 0.000 1.008 150 I CA -0.459 60.623 61.300 -0.363 0.000 1.104 150 I CB 1.650 39.374 38.000 -0.459 0.000 1.264 150 I HN 0.647 nan 8.210 nan 0.000 0.438 151 D N 5.260 125.459 120.400 -0.335 0.000 2.792 151 D HA -0.214 4.427 4.640 0.001 0.000 0.231 151 D C 1.164 177.393 176.300 -0.119 0.000 1.160 151 D CA 1.864 55.755 54.000 -0.181 0.000 0.697 151 D CB -0.832 39.921 40.800 -0.079 0.000 1.070 151 D HN 1.148 nan 8.370 nan 0.000 0.426 152 G N -1.921 106.805 108.800 -0.123 0.000 2.176 152 G HA2 -0.279 3.681 3.960 0.001 0.000 0.253 152 G HA3 -0.279 3.681 3.960 0.001 0.000 0.253 152 G C 0.361 175.224 174.900 -0.062 0.000 0.979 152 G CA 0.394 45.445 45.100 -0.080 0.000 0.641 152 G HN 0.552 nan 8.290 nan 0.000 0.530 153 S N 0.466 116.123 115.700 -0.071 0.000 2.451 153 S HA 0.500 4.971 4.470 0.001 0.000 0.301 153 S C 0.076 174.655 174.600 -0.035 0.000 1.116 153 S CA -0.540 57.631 58.200 -0.049 0.000 1.093 153 S CB 2.015 65.186 63.200 -0.048 0.000 1.017 153 S HN 0.453 nan 8.310 nan 0.000 0.482 154 E N 1.654 121.848 120.200 -0.010 0.000 2.414 154 E HA 0.089 4.440 4.350 0.001 0.000 0.263 154 E C -0.143 176.473 176.600 0.026 0.000 1.000 154 E CA -0.034 56.377 56.400 0.019 0.000 0.914 154 E CB 0.459 30.171 29.700 0.020 0.000 0.948 154 E HN 0.328 nan 8.360 nan 0.000 0.444 155 R N 3.155 123.695 120.500 0.067 0.000 2.476 155 R HA 0.151 4.491 4.340 0.001 0.000 0.305 155 R C -0.186 176.162 176.300 0.080 0.000 0.965 155 R CA -0.074 56.057 56.100 0.051 0.000 0.867 155 R CB 1.029 31.346 30.300 0.028 0.000 1.176 155 R HN 0.611 nan 8.270 nan 0.000 0.447 156 Q N 1.675 121.503 119.800 0.046 0.000 2.471 156 Q HA 0.160 4.500 4.340 0.001 0.000 0.241 156 Q C 0.057 176.072 176.000 0.024 0.000 0.886 156 Q CA 0.018 55.854 55.803 0.054 0.000 0.953 156 Q CB 0.329 29.097 28.738 0.049 0.000 1.108 156 Q HN 0.700 nan 8.270 nan 0.000 0.575 157 N N -0.193 118.508 118.700 0.002 0.000 2.513 157 N HA 0.149 4.889 4.740 0.001 0.000 0.274 157 N C 0.740 176.220 175.510 -0.050 0.000 1.189 157 N CA 1.005 54.047 53.050 -0.014 0.000 0.975 157 N CB 1.317 39.800 38.487 -0.007 0.000 1.157 157 N HN 0.246 nan 8.380 nan 0.000 0.465 158 G N -0.533 108.232 108.800 -0.058 0.000 2.176 158 G HA2 -0.232 3.728 3.960 0.001 0.000 0.253 158 G HA3 -0.232 3.728 3.960 0.001 0.000 0.253 158 G C -0.418 174.391 174.900 -0.150 0.000 0.979 158 G CA 0.335 45.376 45.100 -0.097 0.000 0.641 158 G HN 0.625 nan 8.290 nan 0.000 0.530 159 V N 2.341 122.182 119.914 -0.122 0.000 2.432 159 V HA 0.637 4.757 4.120 0.001 0.000 0.275 159 V C 0.235 176.298 176.094 -0.052 0.000 1.043 159 V CA -0.613 61.609 62.300 -0.131 0.000 0.925 159 V CB 1.587 33.389 31.823 -0.035 0.000 0.985 159 V HN 0.228 nan 8.190 nan 0.000 0.466 160 L N 5.289 126.471 121.223 -0.068 0.000 2.356 160 L HA 0.621 4.961 4.340 0.001 0.000 0.277 160 L C -0.350 176.474 176.870 -0.077 0.000 0.996 160 L CA -0.321 54.491 54.840 -0.046 0.000 0.822 160 L CB 1.977 44.004 42.059 -0.053 0.000 1.256 160 L HN 0.607 nan 8.230 nan 0.000 0.413 161 N N 1.361 119.986 118.700 -0.125 0.000 2.319 161 N HA 0.589 5.329 4.740 0.001 0.000 0.305 161 N C -0.881 174.304 175.510 -0.542 0.000 1.103 161 N CA -0.332 52.482 53.050 -0.393 0.000 0.815 161 N CB 2.628 40.784 38.487 -0.551 0.000 1.288 161 N HN 0.484 nan 8.380 nan 0.000 0.493 162 S N 0.547 115.821 115.700 -0.709 0.000 2.536 162 S HA 0.629 5.099 4.470 0.001 0.000 0.271 162 S C -1.890 172.463 174.600 -0.411 0.000 1.134 162 S CA -0.727 57.250 58.200 -0.372 0.000 0.897 162 S CB 0.760 63.910 63.200 -0.082 0.000 1.094 162 S HN 0.414 nan 8.310 nan 0.000 0.473 163 W N 3.172 124.551 121.300 0.131 0.000 2.702 163 W HA 0.349 5.010 4.660 0.001 0.000 0.331 163 W C 0.429 177.028 176.519 0.133 0.000 1.049 163 W CA -0.798 56.639 57.345 0.153 0.000 1.230 163 W CB 1.627 31.170 29.460 0.138 0.000 1.408 163 W HN 0.789 nan 8.180 nan 0.000 0.492 164 T N -1.150 113.596 114.554 0.320 0.000 2.828 164 T HA 0.142 4.493 4.350 0.001 0.000 0.290 164 T C 0.152 175.007 174.700 0.258 0.000 1.019 164 T CA -0.593 61.638 62.100 0.218 0.000 1.031 164 T CB 1.293 70.237 68.868 0.126 0.000 1.001 164 T HN 0.184 nan 8.240 nan 0.000 0.531 165 D N 0.785 121.288 120.400 0.172 0.000 2.357 165 D HA 0.076 4.716 4.640 0.001 0.000 0.242 165 D C 0.418 176.751 176.300 0.056 0.000 1.153 165 D CA -0.152 53.943 54.000 0.158 0.000 0.918 165 D CB 0.465 41.323 40.800 0.096 0.000 1.181 165 D HN 0.654 nan 8.370 nan 0.000 0.435 166 Q N 0.980 120.749 119.800 -0.052 0.000 2.286 166 Q HA -0.063 4.277 4.340 0.001 0.000 0.290 166 Q C -0.154 175.715 176.000 -0.217 0.000 1.049 166 Q CA 0.160 55.704 55.803 -0.431 0.000 0.923 166 Q CB 0.590 29.047 28.738 -0.469 0.000 1.183 166 Q HN 0.345 nan 8.270 nan 0.000 0.383 167 D N 1.744 122.001 120.400 -0.239 0.000 2.425 167 D HA -0.046 4.594 4.640 0.001 0.000 0.247 167 D C 0.695 176.932 176.300 -0.104 0.000 1.147 167 D CA 0.287 54.207 54.000 -0.133 0.000 0.879 167 D CB 1.027 41.753 40.800 -0.124 0.000 1.179 167 D HN 0.719 nan 8.370 nan 0.000 0.456 168 S N 3.429 119.093 115.700 -0.061 0.000 2.481 168 S HA -0.103 4.367 4.470 0.001 0.000 0.231 168 S C 1.486 176.063 174.600 -0.037 0.000 0.996 168 S CA 0.611 58.788 58.200 -0.038 0.000 0.942 168 S CB 0.269 63.459 63.200 -0.016 0.000 0.768 168 S HN 0.382 nan 8.310 nan 0.000 0.520 169 K N 1.524 121.898 120.400 -0.045 0.000 2.168 169 K HA 0.087 4.408 4.320 0.001 0.000 0.201 169 K C 1.201 177.773 176.600 -0.048 0.000 1.049 169 K CA 1.275 57.539 56.287 -0.038 0.000 0.974 169 K CB 0.127 32.608 32.500 -0.032 0.000 0.792 169 K HN 0.590 nan 8.250 nan 0.000 0.463 170 D N -1.999 118.362 120.400 -0.063 0.000 2.500 170 D HA 0.120 4.760 4.640 0.001 0.000 0.217 170 D C -0.385 175.853 176.300 -0.104 0.000 1.159 170 D CA -0.002 53.957 54.000 -0.068 0.000 0.828 170 D CB 0.491 41.261 40.800 -0.049 0.000 1.039 170 D HN -0.087 nan 8.370 nan 0.000 0.512 171 S N -0.686 114.935 115.700 -0.130 0.000 3.476 171 S HA -0.186 4.284 4.470 0.001 0.000 0.309 171 S C 0.644 175.110 174.600 -0.222 0.000 1.222 171 S CA 1.178 59.267 58.200 -0.184 0.000 0.922 171 S CB -2.520 60.563 63.200 -0.195 0.000 1.023 171 S HN 0.867 nan 8.310 nan 0.000 0.591 172 T N -1.445 112.990 114.554 -0.199 0.000 2.884 172 T HA 0.747 5.098 4.350 0.001 0.000 0.277 172 T C -0.292 174.152 174.700 -0.428 0.000 0.976 172 T CA -0.575 61.423 62.100 -0.170 0.000 0.956 172 T CB 0.956 69.779 68.868 -0.073 0.000 1.113 172 T HN 0.166 nan 8.240 nan 0.000 0.554 173 Y N -0.871 119.229 120.300 -0.334 0.000 2.562 173 Y HA 0.668 5.219 4.550 0.000 0.000 0.343 173 Y C 0.450 175.897 175.900 -0.756 0.000 1.025 173 Y CA -0.817 56.988 58.100 -0.493 0.000 1.082 173 Y CB 2.673 40.788 38.460 -0.576 0.000 1.264 173 Y HN 0.789 nan 8.280 nan 0.000 0.478 174 S N 2.248 117.854 115.700 -0.157 0.000 2.632 174 S HA 0.741 5.211 4.470 0.001 0.000 0.289 174 S C -1.388 173.388 174.600 0.293 0.000 1.115 174 S CA -0.920 57.314 58.200 0.057 0.000 0.889 174 S CB 2.053 65.296 63.200 0.072 0.000 1.116 174 S HN 0.647 nan 8.310 nan 0.000 0.486 175 M N 1.793 121.626 119.600 0.387 0.000 2.433 175 M HA 0.598 5.078 4.480 0.001 0.000 0.290 175 M C -1.574 174.818 176.300 0.154 0.000 1.173 175 M CA -0.275 55.131 55.300 0.177 0.000 0.905 175 M CB 2.057 34.764 32.600 0.177 0.000 1.692 175 M HN 0.594 nan 8.290 nan 0.000 0.462 176 S N 2.228 117.938 115.700 0.018 0.000 2.473 176 S HA 0.704 5.175 4.470 0.001 0.000 0.307 176 S C -1.346 173.191 174.600 -0.104 0.000 1.094 176 S CA -0.432 57.805 58.200 0.062 0.000 1.070 176 S CB 1.646 64.949 63.200 0.173 0.000 1.019 176 S HN 0.729 nan 8.310 nan 0.000 0.480 177 S N 3.114 118.790 115.700 -0.039 0.000 2.561 177 S HA 0.668 5.139 4.470 0.001 0.000 0.303 177 S C -1.050 173.645 174.600 0.158 0.000 1.110 177 S CA -0.425 57.825 58.200 0.083 0.000 1.034 177 S CB 1.167 64.513 63.200 0.245 0.000 1.010 177 S HN 0.747 nan 8.310 nan 0.000 0.482 178 T N 5.032 119.589 114.554 0.005 0.000 2.786 178 T HA 0.411 4.762 4.350 0.001 0.000 0.283 178 T C -0.830 173.659 174.700 -0.352 0.000 0.992 178 T CA -0.408 61.606 62.100 -0.142 0.000 0.954 178 T CB 1.015 69.795 68.868 -0.146 0.000 0.934 178 T HN 0.525 nan 8.240 nan 0.000 0.440 179 L N 4.371 125.152 121.223 -0.737 0.000 2.261 179 L HA 0.496 4.836 4.340 0.001 0.000 0.289 179 L C -0.141 176.452 176.870 -0.461 0.000 1.059 179 L CA 0.227 54.570 54.840 -0.828 0.000 0.816 179 L CB 0.554 41.726 42.059 -1.478 0.000 1.191 179 L HN 0.554 nan 8.230 nan 0.000 0.431 180 T N 6.820 121.197 114.554 -0.296 0.000 2.743 180 T HA 0.582 4.932 4.350 0.001 0.000 0.292 180 T C -0.030 174.585 174.700 -0.143 0.000 0.972 180 T CA -0.274 61.707 62.100 -0.198 0.000 0.967 180 T CB 0.463 69.246 68.868 -0.143 0.000 0.926 180 T HN 0.451 nan 8.240 nan 0.000 0.459 181 L N 2.224 123.378 121.223 -0.116 0.000 2.286 181 L HA 0.677 5.018 4.340 0.001 0.000 0.265 181 L C 1.062 177.919 176.870 -0.022 0.000 1.012 181 L CA -1.324 53.493 54.840 -0.038 0.000 0.818 181 L CB 1.567 43.645 42.059 0.031 0.000 1.337 181 L HN 0.594 nan 8.230 nan 0.000 0.438 182 T N -3.372 111.196 114.554 0.023 0.000 2.874 182 T HA 0.169 4.519 4.350 0.001 0.000 0.281 182 T C 0.814 175.555 174.700 0.069 0.000 0.994 182 T CA -0.626 61.490 62.100 0.027 0.000 1.015 182 T CB 1.506 70.395 68.868 0.035 0.000 1.028 182 T HN 0.706 nan 8.240 nan 0.000 0.523 183 K N 0.361 120.795 120.400 0.056 0.000 2.063 183 K HA -0.201 4.119 4.320 0.001 0.000 0.208 183 K C 1.363 178.048 176.600 0.141 0.000 1.048 183 K CA 1.965 58.313 56.287 0.102 0.000 0.928 183 K CB -0.378 32.159 32.500 0.061 0.000 0.713 183 K HN 0.629 nan 8.250 nan 0.000 0.442 184 D N 0.901 121.358 120.400 0.095 0.000 2.104 184 D HA -0.167 4.473 4.640 0.001 0.000 0.194 184 D C 1.802 178.170 176.300 0.115 0.000 0.994 184 D CA 1.322 55.371 54.000 0.082 0.000 0.830 184 D CB -0.175 40.657 40.800 0.053 0.000 0.959 184 D HN 0.377 nan 8.370 nan 0.000 0.452 185 E N -0.661 119.630 120.200 0.151 0.000 2.058 185 E HA -0.218 4.132 4.350 0.001 0.000 0.194 185 E C 2.040 178.869 176.600 0.381 0.000 0.997 185 E CA 0.725 57.269 56.400 0.239 0.000 0.801 185 E CB -0.218 29.606 29.700 0.207 0.000 0.746 185 E HN 0.337 nan 8.360 nan 0.000 0.450 186 Y N 1.871 122.282 120.300 0.185 0.000 2.207 186 Y HA -0.197 4.354 4.550 0.001 0.000 0.287 186 Y C 1.708 177.755 175.900 0.244 0.000 1.156 186 Y CA 1.641 59.862 58.100 0.202 0.000 1.182 186 Y CB 0.075 38.550 38.460 0.025 0.000 0.979 186 Y HN 0.003 nan 8.280 nan 0.000 0.521 187 E N -0.422 119.844 120.200 0.111 0.000 2.371 187 E HA -0.111 4.239 4.350 0.001 0.000 0.194 187 E C 1.875 178.443 176.600 -0.052 0.000 1.012 187 E CA 0.660 57.051 56.400 -0.016 0.000 0.860 187 E CB -0.019 29.707 29.700 0.044 0.000 0.811 187 E HN 0.534 nan 8.360 nan 0.000 0.502 188 R N 0.346 120.803 120.500 -0.071 0.000 2.297 188 R HA 0.054 4.395 4.340 0.001 0.000 0.197 188 R C 0.602 176.635 176.300 -0.445 0.000 0.943 188 R CA 0.445 56.394 56.100 -0.252 0.000 1.038 188 R CB 0.162 30.283 30.300 -0.298 0.000 0.957 188 R HN 0.062 nan 8.270 nan 0.000 0.484 189 H N -1.054 118.002 119.070 -0.024 0.000 2.797 189 H HA 0.257 4.813 4.556 0.000 0.000 0.362 189 H C -0.313 174.943 175.328 -0.120 0.000 1.183 189 H CA -0.885 55.102 56.048 -0.102 0.000 1.197 189 H CB 1.805 31.456 29.762 -0.185 0.000 1.835 189 H HN 0.038 nan 8.280 nan 0.000 0.567 190 N N -0.185 118.469 118.700 -0.076 0.000 2.672 190 N HA 0.001 4.741 4.740 0.001 0.000 0.229 190 N C -0.423 175.007 175.510 -0.133 0.000 1.043 190 N CA 0.157 53.172 53.050 -0.059 0.000 0.932 190 N CB 0.807 39.267 38.487 -0.045 0.000 1.500 190 N HN 0.268 nan 8.380 nan 0.000 0.445 191 S N 0.564 116.068 115.700 -0.327 0.000 2.457 191 S HA 0.414 4.884 4.470 0.001 0.000 0.289 191 S C -1.379 172.813 174.600 -0.680 0.000 1.163 191 S CA -0.339 57.653 58.200 -0.347 0.000 1.078 191 S CB 0.673 63.740 63.200 -0.221 0.000 0.987 191 S HN 0.195 nan 8.310 nan 0.000 0.482 192 Y N 1.013 121.053 120.300 -0.432 0.000 2.376 192 Y HA 0.497 5.047 4.550 0.000 0.000 0.340 192 Y C 0.484 176.208 175.900 -0.292 0.000 0.965 192 Y CA -0.695 57.186 58.100 -0.365 0.000 1.078 192 Y CB 2.024 40.169 38.460 -0.525 0.000 1.193 192 Y HN 0.439 nan 8.280 nan 0.000 0.452 193 T N 2.293 116.860 114.554 0.022 0.000 2.881 193 T HA 0.275 4.625 4.350 0.001 0.000 0.290 193 T C -1.359 173.198 174.700 -0.239 0.000 1.000 193 T CA -0.575 61.473 62.100 -0.087 0.000 0.978 193 T CB 1.097 69.903 68.868 -0.104 0.000 0.997 193 T HN 0.752 nan 8.240 nan 0.000 0.443 194 c N 4.231 122.565 118.600 -0.443 0.000 2.264 194 c HA 0.539 5.109 4.570 0.001 0.000 0.324 194 c C -0.124 173.710 174.090 -0.426 0.000 1.267 194 c CA -0.425 55.430 56.329 -0.791 0.000 1.618 194 c CB -0.907 41.131 42.510 -0.787 0.000 2.278 194 c HN 0.886 nan 8.230 nan 0.000 0.499 195 E N 4.268 124.239 120.200 -0.381 0.000 2.129 195 E HA 0.549 4.899 4.350 0.001 0.000 0.268 195 E C -0.568 175.915 176.600 -0.196 0.000 0.900 195 E CA -0.196 56.071 56.400 -0.222 0.000 0.755 195 E CB 1.813 31.419 29.700 -0.156 0.000 1.117 195 E HN 0.823 nan 8.360 nan 0.000 0.410 196 A N 2.915 125.642 122.820 -0.156 0.000 2.292 196 A HA 0.525 4.845 4.320 0.001 0.000 0.319 196 A C -0.246 177.289 177.584 -0.082 0.000 1.206 196 A CA -0.503 51.452 52.037 -0.135 0.000 0.835 196 A CB 0.915 19.819 19.000 -0.159 0.000 1.164 196 A HN 0.470 nan 8.150 nan 0.000 0.505 197 T N 3.054 117.573 114.554 -0.059 0.000 2.786 197 T HA 0.547 4.897 4.350 0.001 0.000 0.283 197 T C -0.702 174.015 174.700 0.028 0.000 0.992 197 T CA -0.130 61.959 62.100 -0.018 0.000 0.954 197 T CB 0.433 69.287 68.868 -0.024 0.000 0.934 197 T HN 0.718 nan 8.240 nan 0.000 0.440 198 H N 2.041 121.059 119.070 -0.086 0.000 2.974 198 H HA 0.220 4.777 4.556 0.001 0.000 0.366 198 H C 0.640 175.946 175.328 -0.036 0.000 1.155 198 H CA -0.772 55.226 56.048 -0.084 0.000 1.186 198 H CB 1.803 31.496 29.762 -0.115 0.000 1.799 198 H HN 0.640 nan 8.280 nan 0.000 0.541 199 K N 1.333 121.478 120.400 -0.425 0.000 2.442 199 K HA -0.103 4.217 4.320 0.001 0.000 0.199 199 K C 1.261 177.788 176.600 -0.121 0.000 1.044 199 K CA 1.906 58.050 56.287 -0.239 0.000 0.941 199 K CB -0.025 32.324 32.500 -0.252 0.000 0.759 199 K HN 0.267 nan 8.250 nan 0.000 0.472 200 T N -0.480 114.038 114.554 -0.061 0.000 3.098 200 T HA 0.005 4.356 4.350 0.001 0.000 0.266 200 T C -0.175 174.574 174.700 0.082 0.000 1.145 200 T CA 0.802 62.970 62.100 0.112 0.000 1.092 200 T CB -0.163 68.925 68.868 0.366 0.000 0.908 200 T HN 0.382 nan 8.240 nan 0.000 0.526 201 S N -1.876 113.853 115.700 0.049 0.000 2.543 201 S HA 0.342 4.813 4.470 0.001 0.000 0.274 201 S C 0.829 175.435 174.600 0.010 0.000 1.149 201 S CA -0.570 57.649 58.200 0.031 0.000 0.866 201 S CB 1.264 64.487 63.200 0.039 0.000 1.111 201 S HN 0.100 nan 8.310 nan 0.000 0.457 202 T N 1.967 116.524 114.554 0.004 0.000 2.904 202 T HA 0.094 4.445 4.350 0.001 0.000 0.267 202 T C 0.682 175.379 174.700 -0.005 0.000 1.059 202 T CA 0.860 62.958 62.100 -0.004 0.000 1.137 202 T CB -0.091 68.775 68.868 -0.003 0.000 0.879 202 T HN 0.492 nan 8.240 nan 0.000 0.467 203 S N 2.789 118.487 115.700 -0.002 0.000 2.537 203 S HA 0.357 4.827 4.470 0.001 0.000 0.275 203 S C -2.388 172.206 174.600 -0.010 0.000 1.272 203 S CA -1.254 56.942 58.200 -0.008 0.000 1.050 203 S CB 0.939 64.136 63.200 -0.006 0.000 0.961 203 S HN 0.233 nan 8.310 nan 0.000 0.496 204 P HA 0.148 nan 4.420 nan 0.000 0.268 204 P C -0.607 176.671 177.300 -0.036 0.000 1.204 204 P CA -0.101 62.980 63.100 -0.032 0.000 0.768 204 P CB 0.225 31.898 31.700 -0.046 0.000 0.842 205 I N 2.899 123.445 120.570 -0.041 0.000 2.452 205 I HA 0.109 4.279 4.170 0.001 0.000 0.287 205 I C 0.335 176.409 176.117 -0.070 0.000 1.079 205 I CA -0.280 60.993 61.300 -0.045 0.000 1.387 205 I CB 0.519 38.494 38.000 -0.043 0.000 1.404 205 I HN 0.019 nan 8.210 nan 0.000 0.522 206 V N 7.399 127.276 119.914 -0.062 0.000 2.487 206 V HA 0.431 4.551 4.120 0.001 0.000 0.298 206 V C -0.054 175.999 176.094 -0.068 0.000 1.028 206 V CA -0.798 61.454 62.300 -0.079 0.000 0.860 206 V CB 1.818 33.600 31.823 -0.068 0.000 0.991 206 V HN 0.560 nan 8.190 nan 0.000 0.427 207 K N 2.749 123.096 120.400 -0.088 0.000 2.324 207 K HA 0.812 5.133 4.320 0.001 0.000 0.253 207 K C -0.853 175.722 176.600 -0.042 0.000 0.932 207 K CA -0.419 55.836 56.287 -0.054 0.000 0.799 207 K CB 2.272 34.739 32.500 -0.055 0.000 1.154 207 K HN 0.690 nan 8.250 nan 0.000 0.425 208 S N 1.356 117.062 115.700 0.011 0.000 2.618 208 S HA 0.781 5.251 4.470 0.001 0.000 0.277 208 S C -1.276 173.410 174.600 0.144 0.000 1.138 208 S CA -0.865 57.340 58.200 0.009 0.000 0.844 208 S CB 1.206 64.382 63.200 -0.040 0.000 1.127 208 S HN 0.513 nan 8.310 nan 0.000 0.474 209 F N -0.606 119.404 119.950 0.099 0.000 2.645 209 F HA 0.722 5.249 4.527 0.000 0.000 0.310 209 F C -1.253 174.634 175.800 0.146 0.000 1.102 209 F CA -0.972 57.090 58.000 0.103 0.000 0.952 209 F CB 0.941 40.002 39.000 0.102 0.000 1.326 209 F HN 0.314 nan 8.300 nan 0.000 0.456 210 N N 1.662 120.562 118.700 0.334 0.000 2.399 210 N HA 0.375 5.115 4.740 0.001 0.000 0.295 210 N C 0.528 176.255 175.510 0.362 0.000 1.048 210 N CA -0.678 52.509 53.050 0.228 0.000 0.886 210 N CB 2.427 40.986 38.487 0.120 0.000 1.185 210 N HN 0.784 nan 8.380 nan 0.000 0.487 211 R N 1.319 121.999 120.500 0.300 0.000 2.092 211 R HA -0.078 4.262 4.340 0.001 0.000 0.231 211 R C 1.204 177.587 176.300 0.139 0.000 1.119 211 R CA 1.091 57.339 56.100 0.246 0.000 0.970 211 R CB 0.058 30.392 30.300 0.057 0.000 0.864 211 R HN 0.603 nan 8.270 nan 0.000 0.440 212 N N 0.354 119.110 118.700 0.093 0.000 2.571 212 N HA -0.146 4.595 4.740 0.001 0.000 0.189 212 N C 0.236 175.787 175.510 0.068 0.000 1.154 212 N CA 1.087 54.173 53.050 0.061 0.000 0.907 212 N CB 0.237 38.745 38.487 0.036 0.000 0.977 212 N HN 0.420 nan 8.380 nan 0.000 0.449 213 E N -1.281 118.977 120.200 0.097 0.000 2.467 213 E HA 0.222 4.572 4.350 0.001 0.000 0.213 213 E C -0.278 176.374 176.600 0.086 0.000 0.823 213 E CA -0.208 56.242 56.400 0.083 0.000 1.233 213 E CB 0.903 30.653 29.700 0.084 0.000 1.233 213 E HN 0.289 nan 8.360 nan 0.000 0.585 214 C N 0.000 119.374 119.300 0.123 0.000 2.653 214 C HA 0.000 4.460 4.460 0.001 0.000 0.325 214 C CA 0.000 59.065 59.018 0.078 0.000 1.963 214 C CB 0.000 27.780 27.740 0.067 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568