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 2v2v_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMIKVLSPA KINLGLWVLG RLPSGYHEIL TLYQEIPFYD EIYIREGVLR DATA SEQUENCE VETNIGIPQE ENLVYKGLRE FERITGIEIN YSIFIQKNIP PGAGLGGGSS DATA SEQUENCE NLAVVLKKVN ELLGSPLSEE ELRELVGSIS ADAPFFLLGK SAIGRGKGEV DATA SEQUENCE LEPVETEISG KITLVIPQVS SSTGRVYSSL REEHFVTPEY AEEKIQRIIS DATA SEQUENCE GEVEEIENVL GDIARELYPE INEVYRFVEY LGFKPFVSGS GSTVYFFGGA DATA SEQUENCE SEELKKAAKM RGWKVVELEL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.714 174.600 0.190 0.000 1.055 -1 S CA 0.000 58.293 58.200 0.156 0.000 1.107 -1 S CB 0.000 63.249 63.200 0.082 0.000 0.593 0 H N 2.612 121.714 119.070 0.053 0.000 3.383 0 H HA 0.165 4.723 4.556 0.004 0.000 0.283 0 H C 1.275 176.638 175.328 0.059 0.000 1.218 0 H CA -0.105 55.973 56.048 0.050 0.000 1.223 0 H CB -0.285 29.508 29.762 0.052 0.000 1.352 0 H HN 0.723 nan 8.280 nan 0.000 0.654 1 M N 2.003 121.686 119.600 0.138 0.000 2.212 1 M HA -0.158 4.325 4.480 0.004 0.000 0.504 1 M C -0.356 176.002 176.300 0.096 0.000 1.382 1 M CA 1.055 56.430 55.300 0.126 0.000 0.698 1 M CB -0.925 31.746 32.600 0.120 0.000 1.973 1 M HN 0.464 nan 8.290 nan 0.000 0.551 2 I N 3.720 124.336 120.570 0.077 0.000 2.474 2 I HA 0.511 4.683 4.170 0.004 0.000 0.294 2 I C -0.326 175.765 176.117 -0.043 0.000 1.005 2 I CA -1.085 60.223 61.300 0.014 0.000 1.113 2 I CB 1.798 39.797 38.000 -0.002 0.000 1.289 2 I HN 0.354 nan 8.210 nan 0.000 0.436 3 K N 4.562 124.901 120.400 -0.103 0.000 2.227 3 K HA 0.581 4.904 4.320 0.004 0.000 0.280 3 K C -1.098 175.389 176.600 -0.189 0.000 1.041 3 K CA -0.587 55.569 56.287 -0.218 0.000 0.905 3 K CB 2.338 34.689 32.500 -0.249 0.000 1.068 3 K HN 0.572 nan 8.250 nan 0.000 0.470 4 V N 5.200 124.989 119.914 -0.208 0.000 2.656 4 V HA 0.397 4.520 4.120 0.004 0.000 0.307 4 V C -0.708 175.271 176.094 -0.192 0.000 1.051 4 V CA -0.987 61.208 62.300 -0.176 0.000 0.893 4 V CB 1.894 33.633 31.823 -0.139 0.000 0.999 4 V HN 0.609 nan 8.190 nan 0.000 0.426 5 L N 4.476 125.581 121.223 -0.197 0.000 2.326 5 L HA 0.508 4.850 4.340 0.004 0.000 0.278 5 L C 0.350 177.171 176.870 -0.083 0.000 1.092 5 L CA 0.109 54.830 54.840 -0.199 0.000 0.810 5 L CB 1.711 43.516 42.059 -0.423 0.000 1.153 5 L HN 0.622 nan 8.230 nan 0.000 0.439 6 S N 4.941 120.624 115.700 -0.029 0.000 2.601 6 S HA 0.462 4.934 4.470 0.004 0.000 0.312 6 S C -2.404 172.190 174.600 -0.011 0.000 1.107 6 S CA -1.522 56.637 58.200 -0.068 0.000 1.129 6 S CB 0.807 63.910 63.200 -0.162 0.000 0.982 6 S HN 0.286 nan 8.310 nan 0.000 0.469 7 P HA 0.363 nan 4.420 nan 0.000 0.277 7 P C -0.642 176.643 177.300 -0.025 0.000 1.240 7 P CA -0.431 62.699 63.100 0.050 0.000 0.798 7 P CB 0.887 32.722 31.700 0.225 0.000 0.979 8 A N 2.627 125.444 122.820 -0.005 0.000 2.257 8 A HA 0.614 4.937 4.320 0.004 0.000 0.289 8 A C 0.170 178.002 177.584 0.413 0.000 1.095 8 A CA -0.102 52.027 52.037 0.153 0.000 0.836 8 A CB 0.112 19.192 19.000 0.133 0.000 1.111 8 A HN 0.612 nan 8.150 nan 0.000 0.497 9 K N -0.589 120.079 120.400 0.446 0.000 2.400 9 K HA 0.775 5.097 4.320 0.004 0.000 0.246 9 K C -0.767 175.883 176.600 0.083 0.000 0.995 9 K CA -0.454 55.989 56.287 0.261 0.000 0.840 9 K CB 1.126 33.727 32.500 0.170 0.000 1.293 9 K HN 0.853 nan 8.250 nan 0.000 0.445 10 I N -1.806 118.726 120.570 -0.063 0.000 2.740 10 I HA 0.549 4.721 4.170 0.004 0.000 0.303 10 I C -1.388 174.627 176.117 -0.170 0.000 1.044 10 I CA -1.236 59.958 61.300 -0.176 0.000 1.064 10 I CB 2.297 39.996 38.000 -0.502 0.000 1.249 10 I HN 0.522 nan 8.210 nan 0.000 0.433 11 N N 4.542 123.163 118.700 -0.131 0.000 2.414 11 N HA 0.409 5.151 4.740 0.004 0.000 0.256 11 N C -0.645 174.816 175.510 -0.081 0.000 1.029 11 N CA -0.415 52.539 53.050 -0.161 0.000 0.948 11 N CB 1.357 39.742 38.487 -0.170 0.000 1.102 11 N HN 0.538 nan 8.380 nan 0.000 0.496 12 L N 2.634 123.797 121.223 -0.100 0.000 2.583 12 L HA 0.399 4.741 4.340 0.004 0.000 0.239 12 L C 0.735 177.582 176.870 -0.039 0.000 1.347 12 L CA -0.432 54.401 54.840 -0.011 0.000 1.246 12 L CB -1.065 40.990 42.059 -0.006 0.000 1.496 12 L HN 0.765 nan 8.230 nan 0.000 0.413 13 G N 1.121 109.838 108.800 -0.139 0.000 2.784 13 G HA2 -0.057 3.906 3.960 0.004 0.000 0.686 13 G HA3 -0.057 3.906 3.960 0.004 0.000 0.686 13 G C -1.583 172.954 174.900 -0.605 0.000 1.156 13 G CA -0.878 43.950 45.100 -0.452 0.000 0.757 13 G HN 0.251 nan 8.290 nan 0.000 0.642 14 L N 1.316 121.907 121.223 -1.053 0.000 2.472 14 L HA 0.870 5.212 4.340 0.004 0.000 0.260 14 L C -1.065 175.274 176.870 -0.885 0.000 0.963 14 L CA -1.051 53.400 54.840 -0.649 0.000 0.829 14 L CB 1.656 43.489 42.059 -0.376 0.000 1.348 14 L HN 0.743 nan 8.230 nan 0.000 0.408 15 W N 4.414 125.692 121.300 -0.036 0.000 2.883 15 W HA 0.558 5.224 4.660 0.011 0.000 0.335 15 W C -1.158 175.361 176.519 -0.001 0.000 1.083 15 W CA -0.795 56.552 57.345 0.003 0.000 1.233 15 W CB 2.125 31.624 29.460 0.064 0.000 1.412 15 W HN 0.105 nan 8.180 nan 0.000 0.490 16 V N 4.711 124.695 119.914 0.117 0.000 2.383 16 V HA 0.174 4.297 4.120 0.004 0.000 0.275 16 V C 0.738 176.926 176.094 0.157 0.000 1.036 16 V CA -0.132 62.185 62.300 0.029 0.000 0.889 16 V CB 1.352 32.995 31.823 -0.301 0.000 0.985 16 V HN 0.539 nan 8.190 nan 0.000 0.459 17 L N 3.548 124.942 121.223 0.286 0.000 2.316 17 L HA 0.570 4.912 4.340 0.004 0.000 0.207 17 L C 1.102 178.286 176.870 0.523 0.000 1.070 17 L CA 0.860 55.914 54.840 0.356 0.000 0.820 17 L CB 0.031 42.237 42.059 0.245 0.000 0.992 17 L HN 0.803 nan 8.230 nan 0.000 0.466 18 G N -0.532 108.613 108.800 0.575 0.000 2.495 18 G HA2 0.446 4.409 3.960 0.004 0.000 0.294 18 G HA3 0.446 4.409 3.960 0.004 0.000 0.294 18 G C -1.782 173.416 174.900 0.498 0.000 1.397 18 G CA -0.783 44.637 45.100 0.533 0.000 0.790 18 G HN -0.188 nan 8.290 nan 0.000 0.486 19 R N -0.319 120.320 120.500 0.232 0.000 2.308 19 R HA 0.638 4.981 4.340 0.004 0.000 0.305 19 R C 0.139 176.434 176.300 -0.008 0.000 1.053 19 R CA -0.247 55.861 56.100 0.014 0.000 0.957 19 R CB 0.628 30.904 30.300 -0.040 0.000 1.022 19 R HN 0.402 nan 8.270 nan 0.000 0.461 20 L N 5.832 127.029 121.223 -0.043 0.000 2.387 20 L HA 0.441 4.784 4.340 0.004 0.000 0.266 20 L C -1.116 175.747 176.870 -0.011 0.000 1.059 20 L CA -2.095 52.747 54.840 0.002 0.000 0.801 20 L CB 1.491 43.575 42.059 0.042 0.000 1.223 20 L HN 0.612 nan 8.230 nan 0.000 0.456 21 P HA -0.066 nan 4.420 nan 0.000 0.226 21 P C 0.952 178.256 177.300 0.007 0.000 1.153 21 P CA 0.778 63.875 63.100 -0.004 0.000 0.777 21 P CB 0.248 31.944 31.700 -0.007 0.000 0.794 22 S N -0.767 114.944 115.700 0.019 0.000 2.481 22 S HA 0.172 4.645 4.470 0.004 0.000 0.231 22 S C 1.898 176.580 174.600 0.137 0.000 0.996 22 S CA 0.972 59.203 58.200 0.052 0.000 0.942 22 S CB -0.810 62.381 63.200 -0.015 0.000 0.768 22 S HN 0.385 nan 8.310 nan 0.000 0.520 23 G N -0.125 108.725 108.800 0.084 0.000 2.234 23 G HA2 -0.278 3.685 3.960 0.004 0.000 0.235 23 G HA3 -0.278 3.685 3.960 0.004 0.000 0.235 23 G C 0.091 174.987 174.900 -0.007 0.000 0.997 23 G CA -0.021 45.112 45.100 0.055 0.000 0.623 23 G HN 0.441 nan 8.290 nan 0.000 0.514 24 Y N 0.804 121.019 120.300 -0.142 0.000 2.258 24 Y HA 0.610 5.162 4.550 0.003 0.000 0.345 24 Y C 1.196 176.917 175.900 -0.299 0.000 1.303 24 Y CA 0.259 58.262 58.100 -0.163 0.000 1.537 24 Y CB 0.484 38.889 38.460 -0.091 0.000 1.383 24 Y HN 0.335 nan 8.280 nan 0.000 0.606 25 H N -0.962 118.121 119.070 0.022 0.000 2.690 25 H HA 0.281 4.839 4.556 0.003 0.000 0.368 25 H C -0.975 174.431 175.328 0.131 0.000 1.150 25 H CA -0.997 55.105 56.048 0.090 0.000 1.174 25 H CB 1.464 31.269 29.762 0.071 0.000 1.684 25 H HN 0.493 nan 8.280 nan 0.000 0.538 26 E N 3.204 123.576 120.200 0.285 0.000 2.283 26 E HA 0.395 4.747 4.350 0.004 0.000 0.278 26 E C -0.703 176.042 176.600 0.242 0.000 1.027 26 E CA -0.520 56.016 56.400 0.227 0.000 0.843 26 E CB 0.840 30.654 29.700 0.191 0.000 1.062 26 E HN 0.571 nan 8.360 nan 0.000 0.401 27 I N 0.903 121.594 120.570 0.200 0.000 3.074 27 I HA 0.556 4.728 4.170 0.004 0.000 0.310 27 I C -1.685 174.530 176.117 0.163 0.000 1.153 27 I CA -1.210 60.203 61.300 0.189 0.000 0.993 27 I CB 1.812 39.918 38.000 0.176 0.000 1.237 27 I HN 0.429 nan 8.210 nan 0.000 0.443 28 L N 2.212 123.553 121.223 0.197 0.000 2.386 28 L HA 0.728 5.070 4.340 0.004 0.000 0.271 28 L C -0.523 176.471 176.870 0.206 0.000 0.993 28 L CA -0.172 54.776 54.840 0.179 0.000 0.819 28 L CB 2.196 44.357 42.059 0.170 0.000 1.294 28 L HN 0.877 nan 8.230 nan 0.000 0.414 29 T N 2.887 117.462 114.554 0.036 0.000 2.853 29 T HA 0.489 4.841 4.350 0.004 0.000 0.311 29 T C -1.922 172.656 174.700 -0.203 0.000 1.307 29 T CA -0.451 61.582 62.100 -0.112 0.000 1.019 29 T CB 1.441 70.067 68.868 -0.403 0.000 1.264 29 T HN 0.328 nan 8.240 nan 0.000 0.497 30 L N 4.701 125.818 121.223 -0.177 0.000 2.283 30 L HA 0.574 4.916 4.340 0.004 0.000 0.281 30 L C -1.372 175.319 176.870 -0.297 0.000 1.033 30 L CA -0.498 54.243 54.840 -0.164 0.000 0.848 30 L CB -0.135 41.906 42.059 -0.030 0.000 1.226 30 L HN 0.644 nan 8.230 nan 0.000 0.429 31 Y N 3.208 123.302 120.300 -0.343 0.000 2.377 31 Y HA 0.452 5.004 4.550 0.004 0.000 0.330 31 Y C 0.420 176.014 175.900 -0.511 0.000 1.108 31 Y CA 0.129 57.813 58.100 -0.693 0.000 1.308 31 Y CB 0.763 38.273 38.460 -1.583 0.000 1.216 31 Y HN 0.556 nan 8.280 nan 0.000 0.518 32 Q N 3.143 122.820 119.800 -0.205 0.000 2.325 32 Q HA 0.225 4.567 4.340 0.004 0.000 0.270 32 Q C -0.933 175.110 176.000 0.072 0.000 1.020 32 Q CA -0.663 55.121 55.803 -0.031 0.000 0.785 32 Q CB 1.212 29.919 28.738 -0.053 0.000 1.259 32 Q HN 0.684 nan 8.270 nan 0.000 0.452 33 E N 4.327 124.709 120.200 0.304 0.000 2.360 33 E HA 0.282 4.634 4.350 0.004 0.000 0.269 33 E C -0.632 176.040 176.600 0.120 0.000 1.022 33 E CA -0.225 56.348 56.400 0.289 0.000 0.887 33 E CB 0.457 30.306 29.700 0.249 0.000 0.990 33 E HN 0.697 nan 8.360 nan 0.000 0.426 34 I N 1.608 122.223 120.570 0.075 0.000 2.646 34 I HA 0.452 4.624 4.170 0.004 0.000 0.299 34 I C -2.279 173.759 176.117 -0.132 0.000 1.036 34 I CA -2.923 58.362 61.300 -0.024 0.000 1.074 34 I CB 2.075 40.039 38.000 -0.059 0.000 1.258 34 I HN 0.297 nan 8.210 nan 0.000 0.430 35 P HA 0.095 nan 4.420 nan 0.000 0.238 35 P C -1.046 176.009 177.300 -0.408 0.000 1.729 35 P CA 0.527 63.450 63.100 -0.296 0.000 1.055 35 P CB -0.696 30.998 31.700 -0.009 0.000 1.980 36 F N 3.111 122.502 119.950 -0.931 0.000 2.653 36 F HA 0.435 4.964 4.527 0.003 0.000 0.327 36 F C -1.845 173.606 175.800 -0.582 0.000 1.195 36 F CA -1.759 55.919 58.000 -0.537 0.000 0.993 36 F CB 1.142 39.980 39.000 -0.269 0.000 1.259 36 F HN -0.082 nan 8.300 nan 0.000 0.478 37 Y N 3.183 123.337 120.300 -0.242 0.000 2.462 37 Y HA 0.444 4.997 4.550 0.004 0.000 0.346 37 Y C -0.125 175.575 175.900 -0.335 0.000 0.976 37 Y CA -1.147 56.800 58.100 -0.255 0.000 1.044 37 Y CB 1.324 39.717 38.460 -0.112 0.000 1.230 37 Y HN 0.391 nan 8.280 nan 0.000 0.455 38 D N 1.928 122.245 120.400 -0.138 0.000 2.313 38 D HA 0.195 4.838 4.640 0.004 0.000 0.247 38 D C -0.609 175.654 176.300 -0.062 0.000 1.094 38 D CA -0.226 53.700 54.000 -0.123 0.000 0.925 38 D CB 1.027 41.734 40.800 -0.155 0.000 1.188 38 D HN 0.559 nan 8.370 nan 0.000 0.430 39 E N 1.170 121.342 120.200 -0.046 0.000 2.145 39 E HA 0.442 4.795 4.350 0.004 0.000 0.270 39 E C -0.348 176.199 176.600 -0.087 0.000 0.906 39 E CA -0.493 55.849 56.400 -0.097 0.000 0.761 39 E CB 1.796 31.451 29.700 -0.075 0.000 1.116 39 E HN 0.284 nan 8.360 nan 0.000 0.408 40 I N 3.326 123.784 120.570 -0.186 0.000 2.406 40 I HA 0.267 4.440 4.170 0.004 0.000 0.290 40 I C -0.906 175.109 176.117 -0.171 0.000 0.999 40 I CA -0.890 60.360 61.300 -0.083 0.000 1.124 40 I CB 0.834 38.788 38.000 -0.077 0.000 1.289 40 I HN 0.438 nan 8.210 nan 0.000 0.441 41 Y N 6.474 126.826 120.300 0.087 0.000 2.335 41 Y HA 0.519 5.072 4.550 0.004 0.000 0.339 41 Y C 0.123 176.066 175.900 0.071 0.000 0.987 41 Y CA -0.607 57.540 58.100 0.078 0.000 1.140 41 Y CB 1.129 39.652 38.460 0.105 0.000 1.173 41 Y HN 0.352 nan 8.280 nan 0.000 0.486 42 I N 5.407 126.064 120.570 0.145 0.000 2.359 42 I HA 0.434 4.606 4.170 0.004 0.000 0.284 42 I C -0.348 175.869 176.117 0.167 0.000 1.018 42 I CA -0.509 60.854 61.300 0.105 0.000 1.173 42 I CB 0.837 38.816 38.000 -0.036 0.000 1.326 42 I HN 0.548 nan 8.210 nan 0.000 0.462 43 R N 4.389 125.015 120.500 0.209 0.000 2.778 43 R HA 0.464 4.806 4.340 0.004 0.000 0.277 43 R C -0.536 175.904 176.300 0.233 0.000 0.977 43 R CA -0.938 55.284 56.100 0.203 0.000 0.950 43 R CB 2.026 32.410 30.300 0.139 0.000 1.165 43 R HN 0.507 nan 8.270 nan 0.000 0.474 44 E N 0.506 120.801 120.200 0.159 0.000 2.392 44 E HA 0.337 4.689 4.350 0.004 0.000 0.264 44 E C 0.207 176.799 176.600 -0.013 0.000 1.024 44 E CA 0.326 56.717 56.400 -0.014 0.000 0.903 44 E CB 1.010 30.672 29.700 -0.063 0.000 0.963 44 E HN 0.771 nan 8.360 nan 0.000 0.432 45 G N 0.494 109.251 108.800 -0.072 0.000 2.362 45 G HA2 -0.018 3.945 3.960 0.004 0.000 0.288 45 G HA3 -0.018 3.945 3.960 0.004 0.000 0.288 45 G C -0.838 174.052 174.900 -0.018 0.000 1.305 45 G CA -0.854 44.229 45.100 -0.028 0.000 0.910 45 G HN 0.402 nan 8.290 nan 0.000 0.518 46 V N 0.699 120.617 119.914 0.007 0.000 2.788 46 V HA 0.187 4.309 4.120 0.004 0.000 0.307 46 V C 1.368 177.498 176.094 0.060 0.000 1.069 46 V CA 0.003 62.319 62.300 0.026 0.000 1.173 46 V CB 1.148 32.988 31.823 0.029 0.000 0.925 46 V HN 0.928 nan 8.190 nan 0.000 0.492 47 L N 6.432 127.705 121.223 0.083 0.000 2.652 47 L HA 0.108 4.451 4.340 0.004 0.000 0.284 47 L C 0.489 177.459 176.870 0.166 0.000 1.204 47 L CA 0.988 55.912 54.840 0.139 0.000 1.105 47 L CB -0.929 41.225 42.059 0.157 0.000 1.393 47 L HN 0.538 nan 8.230 nan 0.000 0.452 48 R N 3.153 123.731 120.500 0.130 0.000 2.460 48 R HA 0.605 4.948 4.340 0.004 0.000 0.303 48 R C -1.348 175.013 176.300 0.102 0.000 0.968 48 R CA -0.638 55.517 56.100 0.092 0.000 0.889 48 R CB 1.992 32.338 30.300 0.076 0.000 1.123 48 R HN 0.281 nan 8.270 nan 0.000 0.455 49 V N 4.181 124.119 119.914 0.040 0.000 2.340 49 V HA 0.277 4.399 4.120 0.004 0.000 0.277 49 V C -0.503 175.560 176.094 -0.053 0.000 1.017 49 V CA -0.730 61.582 62.300 0.021 0.000 0.820 49 V CB 1.375 33.239 31.823 0.068 0.000 1.028 49 V HN 0.692 nan 8.190 nan 0.000 0.436 50 E N 2.297 122.466 120.200 -0.052 0.000 2.202 50 E HA 0.737 5.090 4.350 0.004 0.000 0.272 50 E C -0.011 176.320 176.600 -0.449 0.000 0.951 50 E CA -0.764 55.563 56.400 -0.123 0.000 0.813 50 E CB 2.296 32.058 29.700 0.103 0.000 1.151 50 E HN 0.679 nan 8.360 nan 0.000 0.398 51 T N -1.570 112.729 114.554 -0.424 0.000 2.905 51 T HA 0.256 4.609 4.350 0.004 0.000 0.283 51 T C 0.522 174.941 174.700 -0.469 0.000 1.031 51 T CA -0.953 60.797 62.100 -0.583 0.000 1.002 51 T CB 0.847 69.543 68.868 -0.286 0.000 1.200 51 T HN 0.553 nan 8.240 nan 0.000 0.560 52 N N 0.096 118.619 118.700 -0.294 0.000 2.235 52 N HA 0.112 4.855 4.740 0.004 0.000 0.209 52 N C 0.870 176.386 175.510 0.009 0.000 1.122 52 N CA -0.146 52.925 53.050 0.036 0.000 0.845 52 N CB -0.385 38.211 38.487 0.182 0.000 1.004 52 N HN 0.873 nan 8.380 nan 0.000 0.499 53 I N -6.019 114.524 120.570 -0.045 0.000 4.160 53 I HA 0.543 4.715 4.170 0.004 0.000 0.325 53 I C 0.761 176.861 176.117 -0.029 0.000 1.455 53 I CA -0.366 60.919 61.300 -0.026 0.000 1.142 53 I CB 0.517 38.499 38.000 -0.029 0.000 1.262 53 I HN -0.062 nan 8.210 nan 0.000 0.483 54 G N 2.473 111.251 108.800 -0.037 0.000 2.147 54 G HA2 -0.249 3.714 3.960 0.004 0.000 0.244 54 G HA3 -0.249 3.714 3.960 0.004 0.000 0.244 54 G C 0.077 174.954 174.900 -0.039 0.000 1.005 54 G CA 0.145 45.227 45.100 -0.030 0.000 0.713 54 G HN 0.499 nan 8.290 nan 0.000 0.515 55 I N 2.569 123.106 120.570 -0.056 0.000 2.587 55 I HA 0.159 4.331 4.170 0.004 0.000 0.284 55 I C -1.050 175.032 176.117 -0.058 0.000 1.134 55 I CA -1.552 59.717 61.300 -0.052 0.000 1.410 55 I CB 0.587 38.551 38.000 -0.060 0.000 1.392 55 I HN -0.004 nan 8.210 nan 0.000 0.545 56 P HA -0.046 nan 4.420 nan 0.000 0.268 56 P C 0.175 177.422 177.300 -0.087 0.000 1.204 56 P CA -0.079 62.985 63.100 -0.060 0.000 0.768 56 P CB 0.804 32.480 31.700 -0.039 0.000 0.842 57 Q N 1.915 121.624 119.800 -0.151 0.000 2.135 57 Q HA -0.211 4.131 4.340 0.004 0.000 0.204 57 Q C 1.294 177.126 176.000 -0.280 0.000 0.981 57 Q CA 1.474 57.113 55.803 -0.273 0.000 0.856 57 Q CB 0.090 28.566 28.738 -0.437 0.000 0.902 57 Q HN 0.398 nan 8.270 nan 0.000 0.425 58 E N 0.199 120.290 120.200 -0.182 0.000 2.338 58 E HA -0.146 4.206 4.350 0.004 0.000 0.197 58 E C 0.972 177.615 176.600 0.071 0.000 1.007 58 E CA 0.854 57.247 56.400 -0.011 0.000 0.849 58 E CB 0.123 29.824 29.700 0.002 0.000 0.774 58 E HN 0.546 nan 8.360 nan 0.000 0.506 59 E N 0.264 120.481 120.200 0.028 0.000 2.476 59 E HA 0.039 4.391 4.350 0.004 0.000 0.199 59 E C 0.467 177.096 176.600 0.049 0.000 1.021 59 E CA -0.307 56.118 56.400 0.042 0.000 0.907 59 E CB 0.332 30.044 29.700 0.020 0.000 0.974 59 E HN 0.000 nan 8.360 nan 0.000 0.489 60 N N 1.650 120.382 118.700 0.053 0.000 2.470 60 N HA 0.029 4.771 4.740 0.004 0.000 0.268 60 N C 0.957 176.523 175.510 0.095 0.000 1.136 60 N CA 0.109 53.191 53.050 0.053 0.000 0.961 60 N CB 0.948 39.453 38.487 0.031 0.000 1.067 60 N HN 0.137 nan 8.380 nan 0.000 0.468 61 L N 3.235 124.491 121.223 0.055 0.000 2.191 61 L HA -0.144 4.198 4.340 0.004 0.000 0.212 61 L C 2.061 178.961 176.870 0.050 0.000 1.103 61 L CA 0.706 55.578 54.840 0.053 0.000 0.769 61 L CB -0.160 41.919 42.059 0.035 0.000 0.908 61 L HN 0.403 nan 8.230 nan 0.000 0.438 62 V N -0.979 118.962 119.914 0.044 0.000 2.358 62 V HA -0.318 3.805 4.120 0.004 0.000 0.246 62 V C 2.222 178.363 176.094 0.077 0.000 1.047 62 V CA 1.746 64.068 62.300 0.036 0.000 1.035 62 V CB -0.652 31.179 31.823 0.013 0.000 0.658 62 V HN 0.372 nan 8.190 nan 0.000 0.452 63 Y N 1.191 121.487 120.300 -0.005 0.000 2.200 63 Y HA -0.182 4.370 4.550 0.004 0.000 0.290 63 Y C 2.506 178.420 175.900 0.023 0.000 1.137 63 Y CA 1.669 59.774 58.100 0.008 0.000 1.163 63 Y CB -0.211 38.252 38.460 0.006 0.000 0.988 63 Y HN 0.141 nan 8.280 nan 0.000 0.518 64 K N -0.707 119.724 120.400 0.052 0.000 2.103 64 K HA -0.157 4.165 4.320 0.004 0.000 0.207 64 K C 2.266 178.839 176.600 -0.045 0.000 1.048 64 K CA 1.264 57.543 56.287 -0.013 0.000 0.930 64 K CB -0.602 31.930 32.500 0.054 0.000 0.716 64 K HN 0.495 nan 8.250 nan 0.000 0.444 65 G N 0.938 109.731 108.800 -0.011 0.000 2.408 65 G HA2 -0.149 3.813 3.960 0.004 0.000 0.215 65 G HA3 -0.149 3.813 3.960 0.004 0.000 0.215 65 G C 1.463 176.385 174.900 0.036 0.000 1.156 65 G CA 0.153 45.266 45.100 0.022 0.000 0.793 65 G HN 0.069 nan 8.290 nan 0.000 0.535 66 L N -0.120 121.084 121.223 -0.031 0.000 2.141 66 L HA 0.036 4.378 4.340 0.004 0.000 0.209 66 L C 3.105 179.947 176.870 -0.047 0.000 1.094 66 L CA 0.504 55.320 54.840 -0.040 0.000 0.763 66 L CB -0.198 41.813 42.059 -0.080 0.000 0.908 66 L HN 0.051 nan 8.230 nan 0.000 0.437 67 R N -0.063 120.314 120.500 -0.204 0.000 2.090 67 R HA -0.149 4.193 4.340 0.004 0.000 0.228 67 R C 2.081 178.343 176.300 -0.063 0.000 1.110 67 R CA 0.984 56.961 56.100 -0.206 0.000 0.973 67 R CB -0.270 29.792 30.300 -0.397 0.000 0.869 67 R HN 0.275 nan 8.270 nan 0.000 0.440 68 E N 0.216 120.398 120.200 -0.030 0.000 2.106 68 E HA -0.129 4.223 4.350 0.004 0.000 0.192 68 E C 1.673 178.298 176.600 0.042 0.000 0.984 68 E CA 0.915 57.317 56.400 0.003 0.000 0.806 68 E CB -0.371 29.333 29.700 0.006 0.000 0.750 68 E HN 0.216 nan 8.360 nan 0.000 0.458 69 F N 1.269 121.188 119.950 -0.053 0.000 2.126 69 F HA -0.187 4.342 4.527 0.004 0.000 0.299 69 F C 2.026 177.809 175.800 -0.029 0.000 1.096 69 F CA 1.886 59.866 58.000 -0.034 0.000 1.255 69 F CB 0.083 39.066 39.000 -0.028 0.000 0.997 69 F HN 0.095 nan 8.300 nan 0.000 0.479 70 E N -0.482 119.844 120.200 0.210 0.000 2.106 70 E HA -0.209 4.143 4.350 0.004 0.000 0.192 70 E C 2.046 178.663 176.600 0.028 0.000 0.984 70 E CA 0.605 57.074 56.400 0.115 0.000 0.806 70 E CB -0.231 29.511 29.700 0.069 0.000 0.750 70 E HN 0.254 nan 8.360 nan 0.000 0.458 71 R N 0.494 120.996 120.500 0.002 0.000 2.323 71 R HA 0.035 4.377 4.340 0.004 0.000 0.198 71 R C 1.355 177.629 176.300 -0.043 0.000 0.988 71 R CA 0.351 56.439 56.100 -0.019 0.000 1.041 71 R CB 0.231 30.519 30.300 -0.020 0.000 0.926 71 R HN 0.230 nan 8.270 nan 0.000 0.476 72 I N -2.346 118.178 120.570 -0.076 0.000 3.873 72 I HA -0.057 4.115 4.170 0.004 0.000 0.284 72 I C 1.858 177.889 176.117 -0.143 0.000 1.186 72 I CA 0.294 61.522 61.300 -0.119 0.000 1.362 72 I CB 0.419 38.318 38.000 -0.169 0.000 1.432 72 I HN -0.038 nan 8.210 nan 0.000 0.454 73 T N -0.698 113.741 114.554 -0.191 0.000 3.035 73 T HA 0.115 4.467 4.350 0.004 0.000 0.259 73 T C 1.471 176.136 174.700 -0.059 0.000 1.078 73 T CA 1.318 63.312 62.100 -0.175 0.000 1.132 73 T CB -0.002 68.683 68.868 -0.306 0.000 0.900 73 T HN 0.615 nan 8.240 nan 0.000 0.480 74 G N 0.855 109.641 108.800 -0.023 0.000 2.284 74 G HA2 -0.217 3.746 3.960 0.004 0.000 0.247 74 G HA3 -0.217 3.746 3.960 0.004 0.000 0.247 74 G C 0.245 175.165 174.900 0.033 0.000 1.012 74 G CA 0.212 45.315 45.100 0.003 0.000 0.618 74 G HN 0.598 nan 8.290 nan 0.000 0.521 75 I N 1.732 122.342 120.570 0.066 0.000 2.696 75 I HA 0.236 4.408 4.170 0.004 0.000 0.284 75 I C 0.593 176.771 176.117 0.103 0.000 1.129 75 I CA -0.273 61.084 61.300 0.096 0.000 1.410 75 I CB 0.606 38.699 38.000 0.154 0.000 1.399 75 I HN 0.022 nan 8.210 nan 0.000 0.579 76 E N 5.478 125.717 120.200 0.066 0.000 2.259 76 E HA 0.221 4.574 4.350 0.004 0.000 0.281 76 E C -0.512 176.117 176.600 0.048 0.000 1.037 76 E CA -0.535 55.894 56.400 0.048 0.000 0.854 76 E CB 1.295 31.005 29.700 0.016 0.000 1.051 76 E HN 0.264 nan 8.360 nan 0.000 0.409 77 I N 3.311 123.914 120.570 0.056 0.000 2.308 77 I HA 0.070 4.242 4.170 0.004 0.000 0.293 77 I C 0.208 176.332 176.117 0.013 0.000 1.078 77 I CA -0.120 61.216 61.300 0.060 0.000 1.292 77 I CB -0.672 37.361 38.000 0.056 0.000 1.423 77 I HN 0.248 nan 8.210 nan 0.000 0.493 78 N N 6.577 125.206 118.700 -0.118 0.000 3.170 78 N HA 0.300 5.043 4.740 0.004 0.000 0.305 78 N C -1.273 173.990 175.510 -0.412 0.000 1.499 78 N CA -0.223 52.699 53.050 -0.213 0.000 1.110 78 N CB 0.366 38.718 38.487 -0.224 0.000 1.390 78 N HN 0.368 nan 8.380 nan 0.000 0.508 79 Y N -0.579 119.716 120.300 -0.007 0.000 2.477 79 Y HA 0.409 4.961 4.550 0.004 0.000 0.347 79 Y C -0.029 175.887 175.900 0.027 0.000 0.981 79 Y CA -0.971 57.129 58.100 -0.000 0.000 1.033 79 Y CB 1.860 40.303 38.460 -0.029 0.000 1.245 79 Y HN -0.015 nan 8.280 nan 0.000 0.455 80 S N 4.223 120.047 115.700 0.206 0.000 2.442 80 S HA 0.612 5.084 4.470 0.004 0.000 0.297 80 S C -0.832 173.871 174.600 0.172 0.000 1.131 80 S CA -0.586 57.709 58.200 0.159 0.000 1.092 80 S CB 0.308 63.581 63.200 0.120 0.000 0.998 80 S HN 0.314 nan 8.310 nan 0.000 0.478 81 I N 3.784 124.445 120.570 0.152 0.000 2.389 81 I HA 0.397 4.569 4.170 0.004 0.000 0.288 81 I C -0.742 175.480 176.117 0.175 0.000 0.999 81 I CA -0.549 60.835 61.300 0.141 0.000 1.129 81 I CB 0.854 38.899 38.000 0.074 0.000 1.288 81 I HN 0.550 nan 8.210 nan 0.000 0.444 82 F N 7.549 127.556 119.950 0.094 0.000 2.444 82 F HA 0.616 5.145 4.527 0.004 0.000 0.342 82 F C -0.379 175.506 175.800 0.141 0.000 1.121 82 F CA -0.582 57.471 58.000 0.088 0.000 0.997 82 F CB 1.165 40.189 39.000 0.039 0.000 1.130 82 F HN 0.260 nan 8.300 nan 0.000 0.454 83 I N 6.011 126.294 120.570 -0.478 0.000 2.382 83 I HA 0.251 4.424 4.170 0.004 0.000 0.286 83 I C -0.595 175.315 176.117 -0.345 0.000 1.002 83 I CA -0.690 60.462 61.300 -0.246 0.000 1.135 83 I CB 1.552 39.431 38.000 -0.202 0.000 1.288 83 I HN 0.460 nan 8.210 nan 0.000 0.448 84 Q N 6.280 126.100 119.800 0.032 0.000 2.323 84 Q HA 0.220 4.562 4.340 0.004 0.000 0.257 84 Q C -0.631 175.363 176.000 -0.010 0.000 1.022 84 Q CA -0.453 55.411 55.803 0.102 0.000 0.919 84 Q CB 1.263 30.176 28.738 0.292 0.000 1.220 84 Q HN 0.332 nan 8.270 nan 0.000 0.427 85 K N 3.294 123.663 120.400 -0.052 0.000 2.250 85 K HA 0.185 4.508 4.320 0.004 0.000 0.280 85 K C 0.129 176.692 176.600 -0.061 0.000 1.098 85 K CA -0.196 56.042 56.287 -0.082 0.000 0.916 85 K CB 0.607 33.053 32.500 -0.090 0.000 1.209 85 K HN 0.496 nan 8.250 nan 0.000 0.461 86 N N 1.549 120.181 118.700 -0.114 0.000 2.409 86 N HA 0.057 4.800 4.740 0.004 0.000 0.174 86 N C 0.528 175.919 175.510 -0.199 0.000 1.037 86 N CA 0.318 53.299 53.050 -0.116 0.000 0.898 86 N CB 0.560 38.956 38.487 -0.152 0.000 1.010 86 N HN 0.432 nan 8.380 nan 0.000 0.445 87 I N 3.357 123.718 120.570 -0.347 0.000 2.322 87 I HA 0.176 4.348 4.170 0.004 0.000 0.292 87 I C -2.267 173.810 176.117 -0.066 0.000 1.060 87 I CA -1.723 59.413 61.300 -0.273 0.000 1.309 87 I CB 0.872 38.671 38.000 -0.336 0.000 1.415 87 I HN -0.268 nan 8.210 nan 0.000 0.492 88 P HA 0.176 nan 4.420 nan 0.000 0.271 88 P C -2.434 174.870 177.300 0.007 0.000 1.216 88 P CA -1.069 62.048 63.100 0.028 0.000 0.771 88 P CB -0.065 31.672 31.700 0.062 0.000 0.864 89 P HA 0.130 nan 4.420 nan 0.000 0.268 89 P C 0.914 178.206 177.300 -0.013 0.000 1.205 89 P CA 0.742 63.835 63.100 -0.011 0.000 0.771 89 P CB 0.262 31.952 31.700 -0.015 0.000 0.858 90 G N 1.997 110.791 108.800 -0.011 0.000 2.148 90 G HA2 -0.245 3.718 3.960 0.004 0.000 0.254 90 G HA3 -0.245 3.718 3.960 0.004 0.000 0.254 90 G C 0.818 175.690 174.900 -0.046 0.000 0.981 90 G CA 0.231 45.309 45.100 -0.036 0.000 0.670 90 G HN 0.736 nan 8.290 nan 0.000 0.528 91 A N -0.153 122.662 122.820 -0.008 0.000 2.308 91 A HA 0.611 4.934 4.320 0.004 0.000 0.217 91 A C 2.335 179.934 177.584 0.026 0.000 1.216 91 A CA 1.533 53.573 52.037 0.005 0.000 0.864 91 A CB -0.301 18.723 19.000 0.041 0.000 0.902 91 A HN 2.383 nan 8.150 nan 0.000 0.499 92 G N -0.659 108.161 108.800 0.033 0.000 2.176 92 G HA2 -0.225 3.738 3.960 0.004 0.000 0.252 92 G HA3 -0.225 3.738 3.960 0.004 0.000 0.252 92 G C 0.425 175.376 174.900 0.084 0.000 1.024 92 G CA 0.535 45.666 45.100 0.053 0.000 0.755 92 G HN 0.563 nan 8.290 nan 0.000 0.507 93 L N -0.543 120.740 121.223 0.100 0.000 2.808 93 L HA 0.435 4.777 4.340 0.004 0.000 0.246 93 L C 1.996 178.984 176.870 0.198 0.000 1.153 93 L CA 0.306 55.228 54.840 0.137 0.000 0.956 93 L CB 0.225 42.370 42.059 0.143 0.000 1.270 93 L HN 0.903 nan 8.230 nan 0.000 0.528 94 G N 0.480 109.392 108.800 0.188 0.000 2.160 94 G HA2 -0.294 3.668 3.960 0.004 0.000 0.251 94 G HA3 -0.294 3.668 3.960 0.004 0.000 0.251 94 G C 0.982 175.898 174.900 0.028 0.000 1.008 94 G CA 0.312 45.563 45.100 0.252 0.000 0.724 94 G HN 0.476 nan 8.290 nan 0.000 0.514 95 G N 0.330 109.109 108.800 -0.036 0.000 2.446 95 G HA2 0.111 4.073 3.960 0.004 0.000 0.217 95 G HA3 0.111 4.073 3.960 0.004 0.000 0.217 95 G C 1.786 176.580 174.900 -0.177 0.000 1.168 95 G CA 1.697 46.706 45.100 -0.152 0.000 0.771 95 G HN 1.423 nan 8.290 nan 0.000 0.551 96 G N 0.230 108.975 108.800 -0.092 0.000 2.421 96 G HA2 -0.048 3.914 3.960 0.004 0.000 0.217 96 G HA3 -0.048 3.914 3.960 0.004 0.000 0.217 96 G C 2.089 176.945 174.900 -0.073 0.000 1.143 96 G CA 1.315 46.372 45.100 -0.073 0.000 0.784 96 G HN 0.424 nan 8.290 nan 0.000 0.541 97 S N 0.401 116.076 115.700 -0.042 0.000 2.387 97 S HA -0.083 4.390 4.470 0.004 0.000 0.226 97 S C 2.525 177.049 174.600 -0.127 0.000 1.026 97 S CA 1.190 59.401 58.200 0.019 0.000 0.972 97 S CB -0.195 63.120 63.200 0.192 0.000 0.814 97 S HN 0.398 nan 8.310 nan 0.000 0.477 98 S N 1.999 117.358 115.700 -0.568 0.000 2.348 98 S HA -0.142 4.331 4.470 0.004 0.000 0.221 98 S C 1.676 176.019 174.600 -0.430 0.000 1.033 98 S CA 1.465 59.041 58.200 -1.041 0.000 1.010 98 S CB -0.638 61.659 63.200 -1.506 0.000 0.891 98 S HN 0.599 nan 8.310 nan 0.000 0.442 99 N N 0.874 119.394 118.700 -0.300 0.000 2.018 99 N HA -0.183 4.559 4.740 0.004 0.000 0.196 99 N C 1.789 177.227 175.510 -0.121 0.000 1.043 99 N CA 1.564 54.506 53.050 -0.180 0.000 0.856 99 N CB -0.445 37.958 38.487 -0.139 0.000 1.042 99 N HN 0.294 nan 8.380 nan 0.000 0.423 100 L N 1.414 122.585 121.223 -0.085 0.000 1.991 100 L HA -0.267 4.075 4.340 0.004 0.000 0.221 100 L C 2.173 179.024 176.870 -0.032 0.000 1.079 100 L CA 2.130 56.948 54.840 -0.037 0.000 0.778 100 L CB -0.907 41.151 42.059 -0.002 0.000 0.893 100 L HN 0.180 nan 8.230 nan 0.000 0.437 101 A N -0.959 121.844 122.820 -0.028 0.000 1.898 101 A HA -0.114 4.208 4.320 0.004 0.000 0.216 101 A C 2.328 179.896 177.584 -0.027 0.000 1.181 101 A CA 2.420 54.460 52.037 0.004 0.000 0.620 101 A CB -1.343 17.702 19.000 0.075 0.000 0.819 101 A HN 0.644 nan 8.150 nan 0.000 0.442 102 V N -2.504 117.370 119.914 -0.067 0.000 2.453 102 V HA -0.120 4.002 4.120 0.004 0.000 0.247 102 V C 2.129 178.167 176.094 -0.094 0.000 1.048 102 V CA 2.035 64.288 62.300 -0.078 0.000 1.049 102 V CB -1.114 30.651 31.823 -0.097 0.000 0.672 102 V HN 0.185 nan 8.190 nan 0.000 0.457 103 V N 0.101 119.954 119.914 -0.100 0.000 2.283 103 V HA -0.138 3.984 4.120 0.004 0.000 0.243 103 V C 2.616 178.621 176.094 -0.148 0.000 1.039 103 V CA 2.171 64.397 62.300 -0.124 0.000 1.016 103 V CB -0.674 31.086 31.823 -0.105 0.000 0.650 103 V HN 0.468 nan 8.190 nan 0.000 0.449 104 L N 0.079 121.241 121.223 -0.103 0.000 2.127 104 L HA -0.165 4.178 4.340 0.004 0.000 0.211 104 L C 2.411 179.248 176.870 -0.056 0.000 1.089 104 L CA 1.808 56.594 54.840 -0.090 0.000 0.757 104 L CB -0.752 41.321 42.059 0.024 0.000 0.899 104 L HN 0.277 nan 8.230 nan 0.000 0.434 105 K N -0.441 119.933 120.400 -0.043 0.000 2.097 105 K HA -0.227 4.095 4.320 0.004 0.000 0.205 105 K C 2.205 178.761 176.600 -0.073 0.000 1.050 105 K CA 1.250 57.518 56.287 -0.031 0.000 0.938 105 K CB 0.146 32.628 32.500 -0.030 0.000 0.718 105 K HN 0.017 nan 8.250 nan 0.000 0.442 106 K N 0.457 120.783 120.400 -0.124 0.000 2.076 106 K HA -0.020 4.302 4.320 0.004 0.000 0.204 106 K C 1.850 178.305 176.600 -0.240 0.000 1.051 106 K CA 0.896 57.086 56.287 -0.161 0.000 0.949 106 K CB -0.194 32.202 32.500 -0.174 0.000 0.726 106 K HN -0.059 nan 8.250 nan 0.000 0.443 107 V N 1.579 121.291 119.914 -0.336 0.000 2.287 107 V HA -0.287 3.836 4.120 0.004 0.000 0.248 107 V C 2.126 178.029 176.094 -0.320 0.000 1.053 107 V CA 2.177 64.192 62.300 -0.474 0.000 1.027 107 V CB -0.802 30.669 31.823 -0.587 0.000 0.646 107 V HN 0.480 nan 8.190 nan 0.000 0.447 108 N N 0.454 119.022 118.700 -0.220 0.000 2.021 108 N HA -0.253 4.489 4.740 0.004 0.000 0.198 108 N C 1.806 177.341 175.510 0.041 0.000 1.041 108 N CA 2.384 55.473 53.050 0.065 0.000 0.862 108 N CB -0.262 38.339 38.487 0.191 0.000 1.048 108 N HN 0.587 nan 8.380 nan 0.000 0.427 109 E N -0.414 119.778 120.200 -0.013 0.000 2.118 109 E HA -0.157 4.195 4.350 0.004 0.000 0.195 109 E C 2.057 178.648 176.600 -0.015 0.000 0.992 109 E CA 1.004 57.396 56.400 -0.013 0.000 0.804 109 E CB -0.162 29.518 29.700 -0.034 0.000 0.741 109 E HN 0.404 nan 8.360 nan 0.000 0.458 110 L N 0.244 121.434 121.223 -0.056 0.000 2.141 110 L HA -0.115 4.227 4.340 0.004 0.000 0.209 110 L C 1.730 178.634 176.870 0.057 0.000 1.094 110 L CA 0.666 55.493 54.840 -0.021 0.000 0.763 110 L CB -0.035 41.954 42.059 -0.117 0.000 0.908 110 L HN 0.153 nan 8.230 nan 0.000 0.437 111 L N -0.300 120.959 121.223 0.060 0.000 2.688 111 L HA 0.238 4.581 4.340 0.004 0.000 0.234 111 L C 1.193 178.122 176.870 0.098 0.000 1.192 111 L CA 0.344 55.249 54.840 0.109 0.000 0.984 111 L CB -0.275 41.874 42.059 0.149 0.000 1.232 111 L HN 0.425 nan 8.230 nan 0.000 0.465 112 G N -0.884 107.956 108.800 0.067 0.000 2.175 112 G HA2 -0.306 3.656 3.960 0.004 0.000 0.244 112 G HA3 -0.306 3.656 3.960 0.004 0.000 0.244 112 G C 0.475 175.408 174.900 0.054 0.000 0.982 112 G CA 0.033 45.165 45.100 0.053 0.000 0.641 112 G HN 0.325 nan 8.290 nan 0.000 0.527 113 S N -0.896 114.849 115.700 0.075 0.000 3.797 113 S HA -0.158 4.314 4.470 0.004 0.000 0.374 113 S C -0.496 174.145 174.600 0.069 0.000 0.970 113 S CA 0.881 59.126 58.200 0.076 0.000 1.177 113 S CB -1.132 62.093 63.200 0.042 0.000 0.891 113 S HN 0.794 nan 8.310 nan 0.000 0.491 114 P HA 0.067 nan 4.420 nan 0.000 0.226 114 P C 0.297 177.580 177.300 -0.027 0.000 1.153 114 P CA 0.687 63.806 63.100 0.032 0.000 0.777 114 P CB 0.157 31.881 31.700 0.041 0.000 0.794 115 L N 0.196 121.411 121.223 -0.013 0.000 2.325 115 L HA 0.282 4.624 4.340 0.004 0.000 0.278 115 L C 1.032 177.898 176.870 -0.006 0.000 1.023 115 L CA -0.944 53.867 54.840 -0.048 0.000 0.811 115 L CB 1.614 43.621 42.059 -0.087 0.000 1.249 115 L HN -0.097 nan 8.230 nan 0.000 0.431 116 S N 0.399 116.088 115.700 -0.018 0.000 2.600 116 S HA 0.037 4.510 4.470 0.004 0.000 0.265 116 S C 0.992 175.592 174.600 -0.000 0.000 1.325 116 S CA -0.476 57.720 58.200 -0.007 0.000 1.002 116 S CB 1.245 64.438 63.200 -0.012 0.000 0.921 116 S HN 0.762 nan 8.310 nan 0.000 0.554 117 E N 1.272 121.473 120.200 0.002 0.000 2.136 117 E HA -0.314 4.039 4.350 0.004 0.000 0.202 117 E C 1.783 178.385 176.600 0.003 0.000 1.019 117 E CA 2.308 58.711 56.400 0.004 0.000 0.819 117 E CB -0.340 29.361 29.700 0.001 0.000 0.739 117 E HN 0.968 nan 8.360 nan 0.000 0.458 118 E N -0.322 119.877 120.200 -0.002 0.000 2.230 118 E HA -0.087 4.265 4.350 0.004 0.000 0.192 118 E C 1.812 178.407 176.600 -0.008 0.000 0.987 118 E CA 0.771 57.169 56.400 -0.002 0.000 0.841 118 E CB -0.097 29.601 29.700 -0.003 0.000 0.783 118 E HN 0.287 nan 8.360 nan 0.000 0.481 119 E N 0.269 120.459 120.200 -0.018 0.000 2.158 119 E HA -0.091 4.262 4.350 0.004 0.000 0.191 119 E C 1.932 178.514 176.600 -0.029 0.000 0.982 119 E CA 0.607 56.987 56.400 -0.035 0.000 0.823 119 E CB 0.053 29.718 29.700 -0.058 0.000 0.766 119 E HN 0.239 nan 8.360 nan 0.000 0.468 120 L N 1.169 122.388 121.223 -0.005 0.000 2.072 120 L HA -0.073 4.269 4.340 0.004 0.000 0.205 120 L C 2.355 179.242 176.870 0.028 0.000 1.079 120 L CA 1.544 56.401 54.840 0.028 0.000 0.752 120 L CB -0.197 41.894 42.059 0.053 0.000 0.906 120 L HN -0.111 nan 8.230 nan 0.000 0.436 121 R N -0.358 120.153 120.500 0.018 0.000 2.083 121 R HA -0.206 4.137 4.340 0.004 0.000 0.237 121 R C 2.186 178.498 176.300 0.019 0.000 1.137 121 R CA 2.099 58.210 56.100 0.019 0.000 0.951 121 R CB -0.209 30.099 30.300 0.014 0.000 0.851 121 R HN 0.481 nan 8.270 nan 0.000 0.434 122 E N 0.390 120.594 120.200 0.008 0.000 2.106 122 E HA -0.192 4.161 4.350 0.004 0.000 0.192 122 E C 2.032 178.634 176.600 0.003 0.000 0.984 122 E CA 1.103 57.504 56.400 0.002 0.000 0.806 122 E CB -0.085 29.609 29.700 -0.010 0.000 0.750 122 E HN 0.327 nan 8.360 nan 0.000 0.458 123 L N 0.794 122.018 121.223 0.002 0.000 1.970 123 L HA -0.204 4.139 4.340 0.004 0.000 0.212 123 L C 2.581 179.469 176.870 0.031 0.000 1.071 123 L CA 1.621 56.467 54.840 0.010 0.000 0.751 123 L CB -0.333 41.735 42.059 0.015 0.000 0.889 123 L HN 0.175 nan 8.230 nan 0.000 0.432 124 V N -2.772 117.168 119.914 0.043 0.000 2.427 124 V HA -0.073 4.049 4.120 0.004 0.000 0.248 124 V C 2.278 178.405 176.094 0.055 0.000 1.051 124 V CA 1.684 64.015 62.300 0.052 0.000 1.048 124 V CB -1.721 30.136 31.823 0.057 0.000 0.666 124 V HN 0.472 nan 8.190 nan 0.000 0.456 125 G N 0.742 109.570 108.800 0.047 0.000 2.443 125 G HA2 -0.194 3.769 3.960 0.004 0.000 0.219 125 G HA3 -0.194 3.769 3.960 0.004 0.000 0.219 125 G C 1.768 176.690 174.900 0.036 0.000 1.131 125 G CA 1.225 46.356 45.100 0.051 0.000 0.775 125 G HN 0.835 nan 8.290 nan 0.000 0.547 126 S N -0.257 115.454 115.700 0.019 0.000 2.489 126 S HA 0.160 4.633 4.470 0.004 0.000 0.228 126 S C 2.089 176.697 174.600 0.013 0.000 0.995 126 S CA 0.367 58.566 58.200 -0.002 0.000 0.934 126 S CB -0.103 63.091 63.200 -0.011 0.000 0.771 126 S HN 0.319 nan 8.310 nan 0.000 0.522 127 I N 0.518 121.110 120.570 0.037 0.000 2.810 127 I HA 0.197 4.369 4.170 0.004 0.000 0.262 127 I C 0.953 177.120 176.117 0.083 0.000 1.131 127 I CA 0.397 61.729 61.300 0.053 0.000 1.453 127 I CB 0.422 38.451 38.000 0.050 0.000 1.161 127 I HN 0.307 nan 8.210 nan 0.000 0.444 128 S N -0.316 115.440 115.700 0.092 0.000 2.614 128 S HA 0.580 5.053 4.470 0.004 0.000 0.275 128 S C 0.492 175.175 174.600 0.138 0.000 1.161 128 S CA -0.270 58.007 58.200 0.128 0.000 0.969 128 S CB 1.655 64.931 63.200 0.126 0.000 1.059 128 S HN 0.186 nan 8.310 nan 0.000 0.482 129 A N 3.375 126.299 122.820 0.173 0.000 2.019 129 A HA -0.039 4.283 4.320 0.004 0.000 0.219 129 A C 1.514 179.207 177.584 0.182 0.000 1.164 129 A CA 1.788 53.929 52.037 0.175 0.000 0.644 129 A CB -0.491 18.641 19.000 0.220 0.000 0.805 129 A HN 0.824 nan 8.150 nan 0.000 0.449 130 D N -0.316 120.204 120.400 0.200 0.000 2.277 130 D HA 0.117 4.759 4.640 0.004 0.000 0.208 130 D C 2.141 178.538 176.300 0.162 0.000 0.962 130 D CA 0.997 55.102 54.000 0.176 0.000 0.865 130 D CB -0.166 40.791 40.800 0.262 0.000 0.939 130 D HN 0.422 nan 8.370 nan 0.000 0.510 131 A N 1.709 124.643 122.820 0.190 0.000 1.877 131 A HA -0.114 4.208 4.320 0.004 0.000 0.216 131 A C -0.211 177.463 177.584 0.150 0.000 1.186 131 A CA 1.170 53.336 52.037 0.215 0.000 0.620 131 A CB -1.470 17.611 19.000 0.135 0.000 0.822 131 A HN 0.163 nan 8.150 nan 0.000 0.443 132 P HA -0.195 nan 4.420 nan 0.000 0.217 132 P C 1.391 178.670 177.300 -0.035 0.000 1.148 132 P CA 1.183 64.302 63.100 0.031 0.000 0.828 132 P CB -0.185 31.539 31.700 0.041 0.000 0.783 133 F N -0.485 119.295 119.950 -0.283 0.000 2.161 133 F HA -0.171 4.358 4.527 0.004 0.000 0.300 133 F C 1.633 177.188 175.800 -0.409 0.000 1.089 133 F CA 1.398 59.097 58.000 -0.502 0.000 1.282 133 F CB -0.945 37.378 39.000 -1.128 0.000 1.010 133 F HN -0.202 nan 8.300 nan 0.000 0.485 134 F N 0.361 120.074 119.950 -0.394 0.000 2.699 134 F HA 0.031 4.561 4.527 0.005 0.000 0.298 134 F C 1.768 177.385 175.800 -0.304 0.000 1.154 134 F CA 0.565 58.314 58.000 -0.418 0.000 1.457 134 F CB -0.619 38.279 39.000 -0.169 0.000 1.106 134 F HN -0.009 nan 8.300 nan 0.000 0.585 135 L N -1.090 120.069 121.223 -0.107 0.000 2.492 135 L HA -0.036 4.307 4.340 0.004 0.000 0.223 135 L C 1.751 178.533 176.870 -0.146 0.000 1.132 135 L CA 0.496 55.284 54.840 -0.086 0.000 0.850 135 L CB -0.141 41.894 42.059 -0.040 0.000 0.966 135 L HN 0.219 nan 8.230 nan 0.000 0.454 136 L N -1.520 119.533 121.223 -0.282 0.000 2.435 136 L HA 0.376 4.718 4.340 0.004 0.000 0.195 136 L C 1.356 178.011 176.870 -0.358 0.000 1.072 136 L CA 0.541 55.220 54.840 -0.268 0.000 0.833 136 L CB -0.405 41.522 42.059 -0.221 0.000 1.081 136 L HN 0.323 nan 8.230 nan 0.000 0.485 137 G N 0.674 109.003 108.800 -0.785 0.000 2.645 137 G HA2 -0.294 3.669 3.960 0.004 0.000 0.239 137 G HA3 -0.294 3.669 3.960 0.004 0.000 0.239 137 G C 0.012 174.753 174.900 -0.266 0.000 1.331 137 G CA 0.124 44.811 45.100 -0.688 0.000 0.890 137 G HN 0.361 nan 8.290 nan 0.000 0.572 138 K N -2.656 117.734 120.400 -0.017 0.000 1.882 138 K HA -0.165 4.157 4.320 0.004 0.000 0.199 138 K C 0.485 177.248 176.600 0.272 0.000 1.562 138 K CA 1.652 58.004 56.287 0.109 0.000 0.515 138 K CB -1.683 30.853 32.500 0.060 0.000 0.682 138 K HN 1.384 nan 8.250 nan 0.000 0.843 139 S N 0.250 116.078 115.700 0.212 0.000 2.482 139 S HA 0.762 5.234 4.470 0.004 0.000 0.303 139 S C -0.991 173.741 174.600 0.221 0.000 1.091 139 S CA -0.343 57.977 58.200 0.200 0.000 1.057 139 S CB 1.989 65.249 63.200 0.099 0.000 1.031 139 S HN 0.680 nan 8.310 nan 0.000 0.485 140 A N 2.288 125.236 122.820 0.213 0.000 2.589 140 A HA 0.683 5.005 4.320 0.004 0.000 0.296 140 A C -0.991 176.674 177.584 0.136 0.000 1.062 140 A CA -0.795 51.361 52.037 0.199 0.000 0.686 140 A CB 0.720 19.912 19.000 0.320 0.000 1.282 140 A HN 0.776 nan 8.150 nan 0.000 0.404 141 I N 1.953 122.583 120.570 0.099 0.000 2.471 141 I HA 0.398 4.571 4.170 0.004 0.000 0.286 141 I C 1.059 177.248 176.117 0.120 0.000 1.079 141 I CA 0.181 61.516 61.300 0.058 0.000 1.398 141 I CB 1.196 39.218 38.000 0.036 0.000 1.403 141 I HN 0.709 nan 8.210 nan 0.000 0.530 142 G N 6.610 115.459 108.800 0.082 0.000 2.335 142 G HA2 0.611 4.573 3.960 0.004 0.000 0.314 142 G HA3 0.611 4.573 3.960 0.004 0.000 0.314 142 G C -0.266 174.696 174.900 0.104 0.000 1.129 142 G CA -0.560 44.656 45.100 0.193 0.000 0.912 142 G HN 0.593 nan 8.290 nan 0.000 0.443 143 R N 0.924 121.497 120.500 0.123 0.000 3.006 143 R HA 0.798 5.140 4.340 0.004 0.000 0.235 143 R C 1.113 177.482 176.300 0.116 0.000 1.362 143 R CA 0.053 56.215 56.100 0.103 0.000 1.067 143 R CB 1.224 31.572 30.300 0.080 0.000 1.396 143 R HN 0.900 nan 8.270 nan 0.000 0.504 144 G N 0.990 109.853 108.800 0.105 0.000 2.574 144 G HA2 -0.393 3.569 3.960 0.004 0.000 0.301 144 G HA3 -0.393 3.569 3.960 0.004 0.000 0.301 144 G C 0.264 175.244 174.900 0.133 0.000 1.166 144 G CA 0.655 45.819 45.100 0.105 0.000 0.971 144 G HN 0.534 nan 8.290 nan 0.000 0.542 145 K N 1.706 122.190 120.400 0.141 0.000 2.374 145 K HA 0.442 4.764 4.320 0.004 0.000 0.196 145 K C 1.610 178.332 176.600 0.203 0.000 1.023 145 K CA 0.895 57.289 56.287 0.179 0.000 1.103 145 K CB 0.644 33.260 32.500 0.194 0.000 0.848 145 K HN 1.617 nan 8.250 nan 0.000 0.528 146 G N 1.567 110.489 108.800 0.203 0.000 2.545 146 G HA2 -0.239 3.724 3.960 0.004 0.000 0.195 146 G HA3 -0.239 3.724 3.960 0.004 0.000 0.195 146 G C 0.850 175.922 174.900 0.286 0.000 1.009 146 G CA 0.136 45.413 45.100 0.296 0.000 0.703 146 G HN 0.325 nan 8.290 nan 0.000 0.479 147 E N 1.400 121.712 120.200 0.185 0.000 2.418 147 E HA 0.109 4.461 4.350 0.004 0.000 0.197 147 E C 0.556 177.224 176.600 0.113 0.000 1.026 147 E CA 0.881 57.360 56.400 0.131 0.000 0.862 147 E CB -0.088 29.669 29.700 0.095 0.000 0.799 147 E HN 0.442 nan 8.360 nan 0.000 0.518 148 V N 2.659 122.646 119.914 0.121 0.000 2.334 148 V HA 0.263 4.386 4.120 0.004 0.000 0.267 148 V C 0.083 176.247 176.094 0.115 0.000 1.040 148 V CA -0.350 62.008 62.300 0.097 0.000 0.866 148 V CB 0.489 32.359 31.823 0.079 0.000 1.019 148 V HN 0.102 nan 8.190 nan 0.000 0.468 149 L N 4.234 125.522 121.223 0.107 0.000 2.334 149 L HA 0.655 4.998 4.340 0.004 0.000 0.273 149 L C 0.071 176.998 176.870 0.096 0.000 1.013 149 L CA -0.280 54.638 54.840 0.130 0.000 0.816 149 L CB 1.967 44.116 42.059 0.150 0.000 1.278 149 L HN 0.588 nan 8.230 nan 0.000 0.431 150 E N 3.450 123.710 120.200 0.100 0.000 2.235 150 E HA 0.383 4.735 4.350 0.004 0.000 0.252 150 E C -2.590 174.058 176.600 0.081 0.000 0.886 150 E CA -1.981 54.462 56.400 0.072 0.000 0.767 150 E CB 1.864 31.596 29.700 0.052 0.000 1.205 150 E HN 0.232 nan 8.360 nan 0.000 0.421 151 P HA -0.036 nan 4.420 nan 0.000 0.263 151 P C -0.740 176.594 177.300 0.057 0.000 1.195 151 P CA 0.010 63.154 63.100 0.074 0.000 0.762 151 P CB 0.706 32.437 31.700 0.050 0.000 0.799 152 V N 0.371 120.323 119.914 0.063 0.000 3.074 152 V HA 0.609 4.731 4.120 0.004 0.000 0.314 152 V C -0.643 175.477 176.094 0.042 0.000 1.117 152 V CA -0.923 61.402 62.300 0.043 0.000 1.014 152 V CB 2.633 34.477 31.823 0.034 0.000 1.057 152 V HN 0.296 nan 8.190 nan 0.000 0.438 153 E N 1.918 122.135 120.200 0.029 0.000 2.165 153 E HA 0.487 4.839 4.350 0.004 0.000 0.266 153 E C -0.567 176.045 176.600 0.019 0.000 0.889 153 E CA -0.435 55.981 56.400 0.027 0.000 0.756 153 E CB 2.103 31.816 29.700 0.021 0.000 1.131 153 E HN 1.009 nan 8.360 nan 0.000 0.411 154 T N -0.010 114.558 114.554 0.023 0.000 2.934 154 T HA 0.256 4.609 4.350 0.004 0.000 0.283 154 T C 0.520 175.227 174.700 0.012 0.000 1.005 154 T CA -0.852 61.256 62.100 0.014 0.000 1.041 154 T CB 1.335 70.214 68.868 0.019 0.000 1.042 154 T HN 0.181 nan 8.240 nan 0.000 0.505 155 E N 1.453 121.653 120.200 0.000 0.000 2.336 155 E HA 0.325 4.678 4.350 0.004 0.000 0.214 155 E C -0.271 176.328 176.600 -0.002 0.000 1.144 155 E CA -0.161 56.238 56.400 -0.001 0.000 1.294 155 E CB -0.426 29.269 29.700 -0.009 0.000 1.263 155 E HN 0.634 nan 8.360 nan 0.000 0.439 156 I N 1.461 122.039 120.570 0.013 0.000 2.336 156 I HA 0.162 4.334 4.170 0.004 0.000 0.292 156 I C 0.134 176.293 176.117 0.070 0.000 0.991 156 I CA -0.336 60.985 61.300 0.034 0.000 1.227 156 I CB 1.114 39.151 38.000 0.062 0.000 1.366 156 I HN -0.078 nan 8.210 nan 0.000 0.466 157 S N 3.659 119.411 115.700 0.087 0.000 2.570 157 S HA 0.969 5.441 4.470 0.004 0.000 0.270 157 S C -0.361 174.308 174.600 0.115 0.000 1.149 157 S CA -0.296 57.955 58.200 0.085 0.000 0.837 157 S CB 2.042 65.274 63.200 0.053 0.000 1.124 157 S HN 1.249 nan 8.310 nan 0.000 0.465 158 G N 1.328 110.183 108.800 0.091 0.000 2.396 158 G HA2 0.037 4.000 3.960 0.004 0.000 0.254 158 G HA3 0.037 4.000 3.960 0.004 0.000 0.254 158 G C -1.580 173.357 174.900 0.061 0.000 1.248 158 G CA -0.999 44.153 45.100 0.088 0.000 1.033 158 G HN 0.848 nan 8.290 nan 0.000 0.502 159 K N 0.004 120.435 120.400 0.051 0.000 2.368 159 K HA 0.529 4.851 4.320 0.004 0.000 0.282 159 K C -0.155 176.372 176.600 -0.122 0.000 1.035 159 K CA 0.291 56.557 56.287 -0.035 0.000 0.973 159 K CB 0.879 33.362 32.500 -0.029 0.000 0.957 159 K HN 0.400 nan 8.250 nan 0.000 0.474 160 I N 2.005 122.411 120.570 -0.274 0.000 2.498 160 I HA 0.165 4.338 4.170 0.004 0.000 0.290 160 I C -0.483 175.311 176.117 -0.540 0.000 1.032 160 I CA -0.687 60.315 61.300 -0.497 0.000 1.073 160 I CB 2.395 40.073 38.000 -0.536 0.000 1.251 160 I HN 0.503 nan 8.210 nan 0.000 0.426 161 T N 6.685 120.738 114.554 -0.834 0.000 2.779 161 T HA 0.564 4.916 4.350 0.004 0.000 0.280 161 T C -0.213 174.125 174.700 -0.603 0.000 0.987 161 T CA -0.544 61.078 62.100 -0.797 0.000 0.966 161 T CB 1.144 69.350 68.868 -1.103 0.000 0.933 161 T HN 0.257 nan 8.240 nan 0.000 0.442 162 L N 2.885 123.891 121.223 -0.362 0.000 2.312 162 L HA 0.674 5.017 4.340 0.004 0.000 0.281 162 L C -0.478 176.318 176.870 -0.124 0.000 1.070 162 L CA -1.083 53.632 54.840 -0.209 0.000 0.805 162 L CB 1.204 43.120 42.059 -0.239 0.000 1.174 162 L HN 0.325 nan 8.230 nan 0.000 0.434 163 V N 4.902 124.788 119.914 -0.046 0.000 2.357 163 V HA 0.374 4.496 4.120 0.004 0.000 0.281 163 V C 0.017 176.051 176.094 -0.101 0.000 1.015 163 V CA -0.231 62.056 62.300 -0.023 0.000 0.827 163 V CB 1.497 33.336 31.823 0.026 0.000 1.018 163 V HN 0.530 nan 8.190 nan 0.000 0.432 164 I N 7.404 127.943 120.570 -0.053 0.000 2.297 164 I HA 0.364 4.536 4.170 0.004 0.000 0.291 164 I C -2.227 173.859 176.117 -0.051 0.000 1.033 164 I CA -1.888 59.384 61.300 -0.047 0.000 1.253 164 I CB 1.765 39.773 38.000 0.013 0.000 1.396 164 I HN 0.369 nan 8.210 nan 0.000 0.476 165 P HA 0.042 nan 4.420 nan 0.000 0.272 165 P C 0.221 177.559 177.300 0.063 0.000 1.240 165 P CA -0.455 62.589 63.100 -0.094 0.000 0.791 165 P CB 0.482 32.084 31.700 -0.164 0.000 0.978 166 Q N 0.044 119.937 119.800 0.155 0.000 2.172 166 Q HA -0.019 4.323 4.340 0.004 0.000 0.200 166 Q C 0.699 176.712 176.000 0.022 0.000 0.964 166 Q CA 0.796 56.657 55.803 0.096 0.000 0.855 166 Q CB -0.695 28.109 28.738 0.111 0.000 0.918 166 Q HN 0.208 nan 8.270 nan 0.000 0.444 167 V N 2.052 121.964 119.914 -0.005 0.000 2.694 167 V HA -0.012 4.110 4.120 0.004 0.000 0.306 167 V C -0.240 175.743 176.094 -0.185 0.000 1.054 167 V CA 0.376 62.621 62.300 -0.092 0.000 1.161 167 V CB 1.363 33.119 31.823 -0.111 0.000 0.916 167 V HN 0.362 nan 8.190 nan 0.000 0.490 168 S N 5.005 120.584 115.700 -0.202 0.000 2.410 168 S HA 0.317 4.789 4.470 0.004 0.000 0.304 168 S C -0.041 174.329 174.600 -0.383 0.000 1.095 168 S CA -0.230 57.847 58.200 -0.205 0.000 1.089 168 S CB 0.785 63.927 63.200 -0.096 0.000 0.968 168 S HN 1.033 nan 8.310 nan 0.000 0.480 169 S N 3.793 119.234 115.700 -0.431 0.000 2.528 169 S HA 0.241 4.713 4.470 0.004 0.000 0.277 169 S C 0.174 174.709 174.600 -0.107 0.000 1.297 169 S CA -0.367 57.530 58.200 -0.505 0.000 1.052 169 S CB 0.609 63.630 63.200 -0.299 0.000 0.917 169 S HN 0.652 nan 8.310 nan 0.000 0.492 170 S N 4.302 120.059 115.700 0.095 0.000 2.400 170 S HA 0.190 4.663 4.470 0.004 0.000 0.295 170 S C 1.408 176.086 174.600 0.130 0.000 1.113 170 S CA -0.607 57.671 58.200 0.130 0.000 1.064 170 S CB 0.046 63.348 63.200 0.171 0.000 0.990 170 S HN 0.876 nan 8.310 nan 0.000 0.502 171 T N 4.774 119.387 114.554 0.099 0.000 2.699 171 T HA -0.127 4.225 4.350 0.004 0.000 0.268 171 T C 2.000 176.816 174.700 0.194 0.000 1.036 171 T CA 1.827 64.006 62.100 0.132 0.000 1.147 171 T CB -0.693 68.264 68.868 0.149 0.000 0.862 171 T HN 0.772 nan 8.240 nan 0.000 0.446 172 G N 1.095 109.975 108.800 0.133 0.000 2.402 172 G HA2 -0.240 3.722 3.960 0.004 0.000 0.216 172 G HA3 -0.240 3.722 3.960 0.004 0.000 0.216 172 G C 1.556 176.525 174.900 0.115 0.000 1.162 172 G CA 0.931 46.096 45.100 0.109 0.000 0.777 172 G HN 0.499 nan 8.290 nan 0.000 0.539 173 R N -0.135 120.426 120.500 0.101 0.000 2.115 173 R HA 0.068 4.411 4.340 0.004 0.000 0.226 173 R C 2.348 178.670 176.300 0.037 0.000 1.100 173 R CA 1.154 57.296 56.100 0.071 0.000 0.980 173 R CB -0.315 30.031 30.300 0.076 0.000 0.875 173 R HN 0.211 nan 8.270 nan 0.000 0.445 174 V N 0.073 120.007 119.914 0.034 0.000 2.323 174 V HA -0.195 3.927 4.120 0.004 0.000 0.244 174 V C 1.764 177.789 176.094 -0.114 0.000 1.041 174 V CA 1.637 63.897 62.300 -0.067 0.000 1.025 174 V CB -0.641 31.115 31.823 -0.111 0.000 0.656 174 V HN 0.327 nan 8.190 nan 0.000 0.451 175 Y N 0.640 120.884 120.300 -0.094 0.000 2.256 175 Y HA -0.211 4.341 4.550 0.003 0.000 0.288 175 Y C 2.736 178.601 175.900 -0.060 0.000 1.155 175 Y CA 1.677 59.678 58.100 -0.165 0.000 1.203 175 Y CB -0.131 38.241 38.460 -0.146 0.000 0.980 175 Y HN 0.198 nan 8.280 nan 0.000 0.530 176 S N -1.300 114.495 115.700 0.158 0.000 2.522 176 S HA -0.082 4.390 4.470 0.004 0.000 0.227 176 S C 1.583 176.242 174.600 0.098 0.000 0.986 176 S CA 0.991 59.275 58.200 0.140 0.000 0.929 176 S CB -0.081 63.181 63.200 0.103 0.000 0.769 176 S HN 0.275 nan 8.310 nan 0.000 0.529 177 S N 1.008 116.742 115.700 0.056 0.000 2.557 177 S HA 0.297 4.769 4.470 0.004 0.000 0.223 177 S C 0.019 174.678 174.600 0.099 0.000 0.969 177 S CA -0.382 57.845 58.200 0.045 0.000 0.927 177 S CB 0.026 63.219 63.200 -0.011 0.000 0.806 177 S HN 0.232 nan 8.310 nan 0.000 0.489 178 L N 3.737 125.032 121.223 0.120 0.000 2.360 178 L HA 0.311 4.653 4.340 0.004 0.000 0.276 178 L C 0.254 177.273 176.870 0.248 0.000 1.121 178 L CA 0.261 55.237 54.840 0.225 0.000 0.845 178 L CB 0.146 42.227 42.059 0.038 0.000 1.143 178 L HN 0.117 nan 8.230 nan 0.000 0.452 179 R N 3.501 124.047 120.500 0.076 0.000 2.691 179 R HA 0.347 4.689 4.340 0.004 0.000 0.259 179 R C 0.711 177.032 176.300 0.034 0.000 1.048 179 R CA -0.893 55.142 56.100 -0.109 0.000 1.086 179 R CB 0.683 30.775 30.300 -0.346 0.000 1.166 179 R HN 0.468 nan 8.270 nan 0.000 0.526 180 E N 1.567 121.813 120.200 0.076 0.000 2.204 180 E HA -0.218 4.134 4.350 0.004 0.000 0.195 180 E C 1.378 178.078 176.600 0.167 0.000 0.990 180 E CA 1.367 57.852 56.400 0.143 0.000 0.821 180 E CB -0.049 29.628 29.700 -0.038 0.000 0.750 180 E HN 0.719 nan 8.360 nan 0.000 0.477 181 E N 0.351 120.532 120.200 -0.031 0.000 2.418 181 E HA -0.165 4.187 4.350 0.004 0.000 0.197 181 E C 1.140 177.789 176.600 0.081 0.000 1.026 181 E CA 0.794 57.183 56.400 -0.018 0.000 0.862 181 E CB -0.371 29.281 29.700 -0.081 0.000 0.799 181 E HN 0.537 nan 8.360 nan 0.000 0.518 182 H N -0.787 118.368 119.070 0.141 0.000 2.525 182 H HA 0.137 4.695 4.556 0.003 0.000 0.275 182 H C -0.030 175.300 175.328 0.003 0.000 0.984 182 H CA -0.540 55.514 56.048 0.011 0.000 1.264 182 H CB 0.138 29.827 29.762 -0.122 0.000 1.432 182 H HN 0.043 nan 8.280 nan 0.000 0.549 183 F N 1.770 121.812 119.950 0.154 0.000 2.459 183 F HA 0.185 4.713 4.527 0.002 0.000 0.346 183 F C 0.724 176.594 175.800 0.117 0.000 1.128 183 F CA -0.642 57.444 58.000 0.144 0.000 1.268 183 F CB 0.676 39.748 39.000 0.120 0.000 1.161 183 F HN -0.163 nan 8.300 nan 0.000 0.583 184 V N -1.492 118.609 119.914 0.311 0.000 3.158 184 V HA 0.749 4.872 4.120 0.004 0.000 0.311 184 V C -0.206 176.021 176.094 0.220 0.000 1.181 184 V CA -1.016 61.415 62.300 0.217 0.000 1.054 184 V CB 1.305 33.282 31.823 0.257 0.000 1.085 184 V HN 0.807 nan 8.190 nan 0.000 0.446 185 T N -1.294 113.357 114.554 0.162 0.000 2.868 185 T HA 0.453 4.806 4.350 0.004 0.000 0.292 185 T C -1.772 173.007 174.700 0.131 0.000 1.028 185 T CA -1.072 61.109 62.100 0.136 0.000 1.059 185 T CB 0.976 69.902 68.868 0.097 0.000 0.991 185 T HN 0.636 nan 8.240 nan 0.000 0.531 186 P HA 0.005 nan 4.420 nan 0.000 0.219 186 P C 1.205 178.494 177.300 -0.018 0.000 1.150 186 P CA 0.804 63.928 63.100 0.041 0.000 0.814 186 P CB 0.082 31.807 31.700 0.042 0.000 0.787 187 E N -1.262 118.943 120.200 0.008 0.000 2.058 187 E HA -0.222 4.130 4.350 0.004 0.000 0.194 187 E C 1.983 178.555 176.600 -0.046 0.000 0.997 187 E CA 1.146 57.536 56.400 -0.017 0.000 0.801 187 E CB -1.226 28.483 29.700 0.016 0.000 0.746 187 E HN 0.296 nan 8.360 nan 0.000 0.450 188 Y N 1.036 121.268 120.300 -0.113 0.000 2.070 188 Y HA -0.280 4.269 4.550 -0.001 0.000 0.280 188 Y C 2.238 177.934 175.900 -0.341 0.000 1.148 188 Y CA 1.880 59.884 58.100 -0.160 0.000 1.125 188 Y CB -0.761 37.641 38.460 -0.097 0.000 0.975 188 Y HN 0.030 nan 8.280 nan 0.000 0.492 189 A N 0.215 122.728 122.820 -0.512 0.000 1.940 189 A HA -0.238 4.084 4.320 0.004 0.000 0.219 189 A C 2.133 179.194 177.584 -0.872 0.000 1.176 189 A CA 2.029 53.435 52.037 -1.052 0.000 0.631 189 A CB -0.838 17.823 19.000 -0.565 0.000 0.814 189 A HN 0.692 nan 8.150 nan 0.000 0.446 190 E N -1.001 118.925 120.200 -0.456 0.000 2.077 190 E HA -0.228 4.124 4.350 0.004 0.000 0.193 190 E C 2.094 178.500 176.600 -0.324 0.000 0.989 190 E CA 1.282 57.495 56.400 -0.312 0.000 0.800 190 E CB -0.099 29.499 29.700 -0.171 0.000 0.746 190 E HN 0.689 nan 8.360 nan 0.000 0.452 191 E N 1.315 121.311 120.200 -0.340 0.000 2.085 191 E HA -0.208 4.145 4.350 0.004 0.000 0.194 191 E C 1.777 178.167 176.600 -0.351 0.000 0.994 191 E CA 1.413 57.638 56.400 -0.291 0.000 0.801 191 E CB 0.089 29.639 29.700 -0.250 0.000 0.743 191 E HN -0.016 nan 8.360 nan 0.000 0.453 192 K N 0.188 120.241 120.400 -0.577 0.000 2.032 192 K HA -0.123 4.199 4.320 0.004 0.000 0.209 192 K C 2.344 178.741 176.600 -0.339 0.000 1.048 192 K CA 1.485 57.458 56.287 -0.523 0.000 0.927 192 K CB -0.490 31.485 32.500 -0.874 0.000 0.712 192 K HN 0.339 nan 8.250 nan 0.000 0.441 193 I N 1.329 121.650 120.570 -0.415 0.000 2.353 193 I HA -0.233 3.939 4.170 0.004 0.000 0.248 193 I C 2.467 178.514 176.117 -0.116 0.000 1.119 193 I CA 0.863 62.051 61.300 -0.185 0.000 1.417 193 I CB -0.213 37.690 38.000 -0.162 0.000 1.078 193 I HN 0.136 nan 8.210 nan 0.000 0.421 194 Q N 0.864 120.580 119.800 -0.140 0.000 2.124 194 Q HA -0.171 4.172 4.340 0.004 0.000 0.202 194 Q C 2.301 178.254 176.000 -0.078 0.000 0.977 194 Q CA 1.524 57.270 55.803 -0.094 0.000 0.850 194 Q CB -0.326 28.354 28.738 -0.096 0.000 0.901 194 Q HN 0.524 nan 8.270 nan 0.000 0.429 195 R N -0.018 120.426 120.500 -0.092 0.000 2.073 195 R HA -0.052 4.290 4.340 0.004 0.000 0.234 195 R C 2.466 178.731 176.300 -0.059 0.000 1.134 195 R CA 1.159 57.217 56.100 -0.071 0.000 0.952 195 R CB -0.443 29.812 30.300 -0.074 0.000 0.850 195 R HN 0.225 nan 8.270 nan 0.000 0.433 196 I N 0.774 121.314 120.570 -0.051 0.000 2.208 196 I HA -0.303 3.869 4.170 0.004 0.000 0.245 196 I C 2.267 178.358 176.117 -0.044 0.000 1.097 196 I CA 1.457 62.730 61.300 -0.045 0.000 1.363 196 I CB -0.295 37.705 38.000 -0.001 0.000 1.051 196 I HN 0.116 nan 8.210 nan 0.000 0.413 197 I N 0.557 121.108 120.570 -0.033 0.000 2.208 197 I HA -0.300 3.872 4.170 0.004 0.000 0.245 197 I C 2.610 178.711 176.117 -0.027 0.000 1.097 197 I CA 1.762 63.048 61.300 -0.023 0.000 1.363 197 I CB -0.451 37.537 38.000 -0.019 0.000 1.051 197 I HN 0.320 nan 8.210 nan 0.000 0.413 198 S N 0.468 116.147 115.700 -0.035 0.000 2.584 198 S HA 0.022 4.494 4.470 0.004 0.000 0.240 198 S C 1.620 176.196 174.600 -0.040 0.000 0.975 198 S CA 0.693 58.873 58.200 -0.033 0.000 0.949 198 S CB -0.187 62.992 63.200 -0.035 0.000 0.761 198 S HN 0.701 nan 8.310 nan 0.000 0.536 199 G N 0.537 109.304 108.800 -0.055 0.000 2.179 199 G HA2 -0.198 3.765 3.960 0.004 0.000 0.220 199 G HA3 -0.198 3.765 3.960 0.004 0.000 0.220 199 G C -0.214 174.618 174.900 -0.115 0.000 0.990 199 G CA -0.063 44.989 45.100 -0.080 0.000 0.646 199 G HN 0.592 nan 8.290 nan 0.000 0.517 200 E N 1.399 121.543 120.200 -0.094 0.000 1.979 200 E HA 0.331 4.683 4.350 0.004 0.000 0.285 200 E C 1.940 178.470 176.600 -0.118 0.000 1.188 200 E CA 0.117 56.463 56.400 -0.089 0.000 1.214 200 E CB 0.581 30.249 29.700 -0.052 0.000 1.210 200 E HN 0.681 nan 8.360 nan 0.000 0.477 201 V N -0.107 119.672 119.914 -0.225 0.000 2.720 201 V HA -0.279 3.843 4.120 0.004 0.000 0.256 201 V C 2.041 178.030 176.094 -0.176 0.000 1.082 201 V CA 1.650 63.739 62.300 -0.352 0.000 1.101 201 V CB -0.427 30.874 31.823 -0.870 0.000 0.693 201 V HN 0.508 nan 8.190 nan 0.000 0.479 202 E N 0.848 121.041 120.200 -0.012 0.000 2.209 202 E HA -0.265 4.087 4.350 0.004 0.000 0.196 202 E C 1.656 178.348 176.600 0.153 0.000 0.993 202 E CA 1.669 58.155 56.400 0.144 0.000 0.819 202 E CB -0.547 29.205 29.700 0.087 0.000 0.745 202 E HN 0.739 nan 8.360 nan 0.000 0.477 203 E N 0.865 121.109 120.200 0.072 0.000 2.511 203 E HA 0.090 4.442 4.350 0.004 0.000 0.196 203 E C 0.811 177.511 176.600 0.166 0.000 1.066 203 E CA -0.016 56.447 56.400 0.105 0.000 0.871 203 E CB -0.065 29.662 29.700 0.045 0.000 0.863 203 E HN 0.415 nan 8.360 nan 0.000 0.520 204 I N 2.920 123.533 120.570 0.070 0.000 2.618 204 I HA -0.095 4.078 4.170 0.004 0.000 0.284 204 I C 0.824 177.034 176.117 0.154 0.000 1.146 204 I CA 0.647 61.955 61.300 0.013 0.000 1.425 204 I CB 0.205 37.956 38.000 -0.415 0.000 1.383 204 I HN 0.023 nan 8.210 nan 0.000 0.562 205 E N 5.421 125.620 120.200 -0.002 0.000 2.449 205 E HA 0.555 4.908 4.350 0.004 0.000 0.278 205 E C -1.251 175.087 176.600 -0.436 0.000 0.992 205 E CA -1.140 55.215 56.400 -0.075 0.000 0.807 205 E CB 2.134 31.876 29.700 0.070 0.000 1.350 205 E HN 0.403 nan 8.360 nan 0.000 0.462 206 N N 1.155 119.656 118.700 -0.332 0.000 2.976 206 N HA 0.024 4.766 4.740 0.004 0.000 0.249 206 N C -0.712 174.605 175.510 -0.321 0.000 1.258 206 N CA -0.347 52.462 53.050 -0.402 0.000 0.864 206 N CB 1.805 40.123 38.487 -0.280 0.000 1.551 206 N HN 0.419 nan 8.380 nan 0.000 0.607 207 V N 4.520 124.217 119.914 -0.361 0.000 2.490 207 V HA -0.108 4.014 4.120 0.004 0.000 0.250 207 V C 1.924 177.764 176.094 -0.423 0.000 1.061 207 V CA 1.695 63.770 62.300 -0.374 0.000 1.064 207 V CB -0.355 31.249 31.823 -0.364 0.000 0.670 207 V HN 0.665 nan 8.190 nan 0.000 0.461 208 L N 0.128 121.103 121.223 -0.413 0.000 2.083 208 L HA -0.066 4.277 4.340 0.004 0.000 0.209 208 L C 2.649 179.346 176.870 -0.290 0.000 1.083 208 L CA 1.659 56.252 54.840 -0.412 0.000 0.752 208 L CB -1.312 40.462 42.059 -0.474 0.000 0.899 208 L HN 0.478 nan 8.230 nan 0.000 0.433 209 G N -0.246 108.409 108.800 -0.242 0.000 2.422 209 G HA2 -0.239 3.723 3.960 0.004 0.000 0.218 209 G HA3 -0.239 3.723 3.960 0.004 0.000 0.218 209 G C 1.114 175.880 174.900 -0.223 0.000 1.146 209 G CA 0.747 45.738 45.100 -0.182 0.000 0.769 209 G HN 0.302 nan 8.290 nan 0.000 0.547 210 D N 0.782 121.024 120.400 -0.265 0.000 2.123 210 D HA -0.102 4.541 4.640 0.004 0.000 0.196 210 D C 2.498 178.649 176.300 -0.249 0.000 0.992 210 D CA 0.704 54.539 54.000 -0.276 0.000 0.833 210 D CB -0.175 40.457 40.800 -0.280 0.000 0.954 210 D HN 0.413 nan 8.370 nan 0.000 0.455 211 I N 1.055 121.462 120.570 -0.271 0.000 2.233 211 I HA -0.166 4.007 4.170 0.004 0.000 0.243 211 I C 2.533 178.555 176.117 -0.158 0.000 1.093 211 I CA 0.825 61.993 61.300 -0.220 0.000 1.380 211 I CB -0.282 37.566 38.000 -0.252 0.000 1.067 211 I HN -0.103 nan 8.210 nan 0.000 0.413 212 A N 1.069 123.818 122.820 -0.119 0.000 1.917 212 A HA -0.260 4.062 4.320 0.004 0.000 0.219 212 A C 2.396 179.995 177.584 0.025 0.000 1.182 212 A CA 1.863 53.914 52.037 0.024 0.000 0.633 212 A CB -0.683 18.339 19.000 0.036 0.000 0.819 212 A HN 0.336 nan 8.150 nan 0.000 0.448 213 R N -0.595 119.855 120.500 -0.083 0.000 2.115 213 R HA -0.101 4.242 4.340 0.004 0.000 0.230 213 R C 2.113 178.358 176.300 -0.093 0.000 1.111 213 R CA 1.500 57.538 56.100 -0.103 0.000 0.976 213 R CB -0.213 29.948 30.300 -0.230 0.000 0.870 213 R HN 0.722 nan 8.270 nan 0.000 0.445 214 E N 0.379 120.507 120.200 -0.120 0.000 2.046 214 E HA -0.128 4.224 4.350 0.004 0.000 0.190 214 E C 1.957 178.470 176.600 -0.145 0.000 0.982 214 E CA 0.964 57.295 56.400 -0.115 0.000 0.800 214 E CB 0.020 29.654 29.700 -0.111 0.000 0.756 214 E HN 0.266 nan 8.360 nan 0.000 0.449 215 L N -0.262 120.820 121.223 -0.234 0.000 2.109 215 L HA -0.068 4.274 4.340 0.004 0.000 0.207 215 L C 0.338 176.889 176.870 -0.531 0.000 1.086 215 L CA 0.662 55.236 54.840 -0.444 0.000 0.760 215 L CB -0.021 41.631 42.059 -0.678 0.000 0.910 215 L HN 0.114 nan 8.230 nan 0.000 0.437 216 Y N -1.165 119.111 120.300 -0.039 0.000 2.575 216 Y HA 0.304 4.857 4.550 0.003 0.000 0.326 216 Y C -1.724 174.161 175.900 -0.024 0.000 0.979 216 Y CA -2.610 55.474 58.100 -0.025 0.000 1.286 216 Y CB 0.361 38.806 38.460 -0.025 0.000 1.093 216 Y HN -0.153 nan 8.280 nan 0.000 0.501 217 P HA -0.258 nan 4.420 nan 0.000 0.217 217 P C 1.530 178.879 177.300 0.081 0.000 1.151 217 P CA 1.624 64.762 63.100 0.062 0.000 0.849 217 P CB 0.463 32.194 31.700 0.052 0.000 0.787 218 E N -0.417 119.848 120.200 0.109 0.000 2.153 218 E HA -0.174 4.179 4.350 0.004 0.000 0.194 218 E C 1.849 178.469 176.600 0.034 0.000 0.988 218 E CA 0.885 57.351 56.400 0.111 0.000 0.811 218 E CB -0.423 29.360 29.700 0.138 0.000 0.746 218 E HN 0.194 nan 8.360 nan 0.000 0.466 219 I N 0.983 121.570 120.570 0.028 0.000 2.226 219 I HA -0.261 3.911 4.170 0.004 0.000 0.245 219 I C 2.412 178.527 176.117 -0.004 0.000 1.100 219 I CA 1.019 62.306 61.300 -0.022 0.000 1.374 219 I CB -0.461 37.547 38.000 0.013 0.000 1.057 219 I HN 0.147 nan 8.210 nan 0.000 0.413 220 N N 1.004 119.712 118.700 0.012 0.000 2.149 220 N HA -0.205 4.537 4.740 0.004 0.000 0.188 220 N C 1.769 177.337 175.510 0.095 0.000 1.019 220 N CA 1.385 54.448 53.050 0.022 0.000 0.857 220 N CB 0.003 38.483 38.487 -0.011 0.000 0.997 220 N HN 0.320 nan 8.380 nan 0.000 0.426 221 E N -0.226 120.023 120.200 0.082 0.000 2.072 221 E HA -0.108 4.244 4.350 0.004 0.000 0.191 221 E C 2.076 178.727 176.600 0.086 0.000 0.985 221 E CA 0.983 57.463 56.400 0.133 0.000 0.801 221 E CB -0.346 29.471 29.700 0.196 0.000 0.750 221 E HN 0.227 nan 8.360 nan 0.000 0.452 222 V N 1.142 120.953 119.914 -0.172 0.000 2.287 222 V HA -0.286 3.836 4.120 0.004 0.000 0.248 222 V C 2.239 178.283 176.094 -0.082 0.000 1.053 222 V CA 1.950 63.978 62.300 -0.454 0.000 1.027 222 V CB -0.765 30.639 31.823 -0.700 0.000 0.646 222 V HN 0.220 nan 8.190 nan 0.000 0.447 223 Y N 1.062 121.289 120.300 -0.122 0.000 2.097 223 Y HA -0.250 4.302 4.550 0.003 0.000 0.282 223 Y C 2.816 178.697 175.900 -0.031 0.000 1.152 223 Y CA 1.819 59.868 58.100 -0.085 0.000 1.136 223 Y CB -0.099 38.307 38.460 -0.089 0.000 0.975 223 Y HN 0.034 nan 8.280 nan 0.000 0.498 224 R N -0.404 120.233 120.500 0.228 0.000 2.081 224 R HA -0.199 4.143 4.340 0.004 0.000 0.235 224 R C 2.209 178.604 176.300 0.157 0.000 1.131 224 R CA 1.585 57.788 56.100 0.172 0.000 0.960 224 R CB -1.683 28.725 30.300 0.181 0.000 0.856 224 R HN 0.457 nan 8.270 nan 0.000 0.436 225 F N 1.154 121.143 119.950 0.065 0.000 2.134 225 F HA -0.177 4.352 4.527 0.004 0.000 0.299 225 F C 2.178 178.040 175.800 0.104 0.000 1.097 225 F CA 1.078 59.163 58.000 0.141 0.000 1.264 225 F CB -0.228 38.913 39.000 0.235 0.000 1.001 225 F HN -0.266 nan 8.300 nan 0.000 0.479 226 V N 0.152 120.045 119.914 -0.035 0.000 2.407 226 V HA -0.281 3.842 4.120 0.004 0.000 0.248 226 V C 2.278 178.193 176.094 -0.299 0.000 1.055 226 V CA 2.170 64.313 62.300 -0.261 0.000 1.049 226 V CB -0.697 30.946 31.823 -0.301 0.000 0.662 226 V HN 0.332 nan 8.190 nan 0.000 0.455 227 E N -0.686 119.358 120.200 -0.260 0.000 2.051 227 E HA -0.273 4.079 4.350 0.004 0.000 0.192 227 E C 2.132 178.625 176.600 -0.178 0.000 0.991 227 E CA 1.814 58.079 56.400 -0.225 0.000 0.799 227 E CB -0.300 29.302 29.700 -0.164 0.000 0.748 227 E HN 0.769 nan 8.360 nan 0.000 0.449 228 Y N 1.318 121.478 120.300 -0.234 0.000 2.207 228 Y HA -0.184 4.368 4.550 0.004 0.000 0.287 228 Y C 1.719 177.428 175.900 -0.318 0.000 1.156 228 Y CA 1.309 59.265 58.100 -0.240 0.000 1.182 228 Y CB -0.164 38.170 38.460 -0.209 0.000 0.979 228 Y HN -0.038 nan 8.280 nan 0.000 0.521 229 L N 0.190 121.062 121.223 -0.584 0.000 2.622 229 L HA 0.110 4.452 4.340 0.004 0.000 0.233 229 L C 1.629 178.152 176.870 -0.578 0.000 1.156 229 L CA 0.765 55.244 54.840 -0.602 0.000 0.866 229 L CB -0.897 40.940 42.059 -0.370 0.000 0.980 229 L HN 0.568 nan 8.230 nan 0.000 0.448 230 G N -0.303 108.180 108.800 -0.528 0.000 2.149 230 G HA2 -0.280 3.682 3.960 0.004 0.000 0.235 230 G HA3 -0.280 3.682 3.960 0.004 0.000 0.235 230 G C -0.170 174.314 174.900 -0.695 0.000 1.018 230 G CA -0.381 44.385 45.100 -0.556 0.000 0.728 230 G HN 0.182 nan 8.290 nan 0.000 0.508 231 F N -0.671 119.058 119.950 -0.368 0.000 2.538 231 F HA 0.718 5.247 4.527 0.003 0.000 0.325 231 F C 0.431 176.018 175.800 -0.355 0.000 1.066 231 F CA -1.498 56.295 58.000 -0.346 0.000 0.946 231 F CB 1.844 40.480 39.000 -0.607 0.000 1.199 231 F HN -0.059 nan 8.300 nan 0.000 0.473 232 K N 4.906 125.268 120.400 -0.064 0.000 2.284 232 K HA 0.363 4.686 4.320 0.004 0.000 0.287 232 K C -2.787 173.439 176.600 -0.625 0.000 1.081 232 K CA -2.323 53.761 56.287 -0.339 0.000 0.910 232 K CB 0.433 32.782 32.500 -0.252 0.000 1.088 232 K HN 0.107 nan 8.250 nan 0.000 0.478 233 P HA 0.316 nan 4.420 nan 0.000 0.279 233 P C -1.011 175.650 177.300 -1.064 0.000 1.252 233 P CA -0.280 62.338 63.100 -0.804 0.000 0.811 233 P CB 0.606 31.734 31.700 -0.954 0.000 1.035 234 F N -1.156 118.557 119.950 -0.396 0.000 2.626 234 F HA 0.442 4.971 4.527 0.004 0.000 0.311 234 F C -0.305 175.231 175.800 -0.440 0.000 1.088 234 F CA -1.007 56.716 58.000 -0.461 0.000 0.949 234 F CB 1.615 40.112 39.000 -0.838 0.000 1.322 234 F HN -0.062 nan 8.300 nan 0.000 0.461 235 V N 0.905 120.828 119.914 0.014 0.000 2.555 235 V HA 0.555 4.677 4.120 0.004 0.000 0.302 235 V C -0.360 175.844 176.094 0.184 0.000 1.038 235 V CA -0.780 61.567 62.300 0.078 0.000 0.887 235 V CB 1.750 33.590 31.823 0.027 0.000 0.991 235 V HN 0.770 nan 8.190 nan 0.000 0.434 236 S N 3.072 118.915 115.700 0.239 0.000 2.541 236 S HA 0.680 5.153 4.470 0.004 0.000 0.283 236 S C 0.757 175.387 174.600 0.050 0.000 1.196 236 S CA 0.605 58.909 58.200 0.174 0.000 1.062 236 S CB 0.836 64.119 63.200 0.138 0.000 1.009 236 S HN 1.845 nan 8.310 nan 0.000 0.502 237 G N 3.510 112.312 108.800 0.004 0.000 2.611 237 G HA2 -0.297 3.665 3.960 0.004 0.000 0.301 237 G HA3 -0.297 3.665 3.960 0.004 0.000 0.301 237 G C 0.588 175.441 174.900 -0.079 0.000 1.233 237 G CA 0.547 45.636 45.100 -0.019 0.000 0.993 237 G HN 1.821 nan 8.290 nan 0.000 0.553 238 S N 0.863 116.521 115.700 -0.070 0.000 2.552 238 S HA 0.566 5.038 4.470 0.004 0.000 0.246 238 S C 1.158 175.728 174.600 -0.051 0.000 1.019 238 S CA 0.810 58.942 58.200 -0.114 0.000 1.045 238 S CB -0.106 63.020 63.200 -0.122 0.000 0.784 238 S HN 2.736 nan 8.310 nan 0.000 0.453 239 G N 0.684 109.462 108.800 -0.037 0.000 2.746 239 G HA2 -0.141 3.821 3.960 0.004 0.000 0.685 239 G HA3 -0.141 3.821 3.960 0.004 0.000 0.685 239 G C 0.251 175.125 174.900 -0.044 0.000 1.350 239 G CA -0.334 44.746 45.100 -0.033 0.000 0.837 239 G HN 0.334 nan 8.290 nan 0.000 0.564 240 S N -0.524 115.139 115.700 -0.063 0.000 2.503 240 S HA 0.204 4.676 4.470 0.004 0.000 0.215 240 S C 1.405 175.979 174.600 -0.043 0.000 1.003 240 S CA 1.105 59.256 58.200 -0.081 0.000 0.910 240 S CB 0.168 63.293 63.200 -0.126 0.000 0.790 240 S HN 0.938 nan 8.310 nan 0.000 0.514 241 T N 2.814 117.366 114.554 -0.002 0.000 2.867 241 T HA 0.209 4.562 4.350 0.004 0.000 0.297 241 T C -0.148 174.593 174.700 0.068 0.000 0.989 241 T CA 0.250 62.364 62.100 0.024 0.000 1.159 241 T CB 0.685 69.586 68.868 0.055 0.000 0.928 241 T HN -0.100 nan 8.240 nan 0.000 0.538 242 V N 5.766 125.696 119.914 0.028 0.000 2.427 242 V HA 0.521 4.643 4.120 0.004 0.000 0.286 242 V C -0.419 175.729 176.094 0.091 0.000 1.034 242 V CA -0.703 61.618 62.300 0.035 0.000 0.893 242 V CB 0.535 32.346 31.823 -0.020 0.000 0.982 242 V HN 0.856 nan 8.190 nan 0.000 0.452 243 Y N 4.124 124.439 120.300 0.025 0.000 2.602 243 Y HA 0.929 5.481 4.550 0.003 0.000 0.342 243 Y C -0.912 175.037 175.900 0.082 0.000 1.029 243 Y CA -1.983 56.071 58.100 -0.076 0.000 1.080 243 Y CB 1.786 40.129 38.460 -0.194 0.000 1.284 243 Y HN 0.555 nan 8.280 nan 0.000 0.485 244 F N -1.338 118.590 119.950 -0.035 0.000 2.686 244 F HA 0.672 5.201 4.527 0.003 0.000 0.311 244 F C -2.127 173.600 175.800 -0.122 0.000 1.128 244 F CA -2.249 55.736 58.000 -0.026 0.000 0.946 244 F CB 1.110 40.014 39.000 -0.160 0.000 1.336 244 F HN 0.341 nan 8.300 nan 0.000 0.457 245 F N 1.968 122.099 119.950 0.303 0.000 2.451 245 F HA 0.689 5.218 4.527 0.004 0.000 0.356 245 F C 0.711 176.622 175.800 0.186 0.000 1.178 245 F CA 0.018 58.119 58.000 0.168 0.000 1.210 245 F CB 0.634 39.765 39.000 0.219 0.000 1.504 245 F HN 0.964 nan 8.300 nan 0.000 0.598 246 G N 0.575 109.404 108.800 0.049 0.000 2.328 246 G HA2 0.437 4.399 3.960 0.004 0.000 0.295 246 G HA3 0.437 4.399 3.960 0.004 0.000 0.295 246 G C -0.960 173.865 174.900 -0.124 0.000 1.413 246 G CA -0.459 44.688 45.100 0.079 0.000 0.817 246 G HN 0.650 nan 8.290 nan 0.000 0.546 247 G N -0.880 107.929 108.800 0.016 0.000 2.504 247 G HA2 0.717 4.679 3.960 0.004 0.000 0.288 247 G HA3 0.717 4.679 3.960 0.004 0.000 0.288 247 G C 0.484 175.422 174.900 0.064 0.000 1.182 247 G CA 0.598 45.694 45.100 -0.008 0.000 0.894 247 G HN 1.670 nan 8.290 nan 0.000 0.521 248 A N 0.481 123.327 122.820 0.044 0.000 2.401 248 A HA 0.575 4.897 4.320 0.004 0.000 0.259 248 A C 0.886 178.548 177.584 0.130 0.000 1.103 248 A CA 0.242 52.354 52.037 0.125 0.000 0.789 248 A CB 0.161 19.209 19.000 0.080 0.000 1.035 248 A HN 1.550 nan 8.150 nan 0.000 0.491 249 S N 1.437 117.235 115.700 0.164 0.000 2.681 249 S HA 0.412 4.884 4.470 0.004 0.000 0.299 249 S C 0.501 175.179 174.600 0.131 0.000 1.113 249 S CA -0.596 57.688 58.200 0.140 0.000 1.013 249 S CB 1.101 64.390 63.200 0.149 0.000 1.076 249 S HN 0.619 nan 8.310 nan 0.000 0.534 250 E N 1.043 121.305 120.200 0.104 0.000 2.160 250 E HA -0.195 4.158 4.350 0.004 0.000 0.195 250 E C 1.623 178.294 176.600 0.119 0.000 0.991 250 E CA 1.337 57.793 56.400 0.094 0.000 0.810 250 E CB -0.262 29.480 29.700 0.070 0.000 0.742 250 E HN 0.903 nan 8.360 nan 0.000 0.466 251 E N 0.382 120.668 120.200 0.143 0.000 2.072 251 E HA -0.167 4.185 4.350 0.004 0.000 0.191 251 E C 2.191 178.979 176.600 0.314 0.000 0.985 251 E CA 0.556 57.077 56.400 0.202 0.000 0.801 251 E CB -0.005 29.809 29.700 0.190 0.000 0.750 251 E HN 0.107 nan 8.360 nan 0.000 0.452 252 L N 1.549 122.966 121.223 0.323 0.000 1.976 252 L HA -0.177 4.165 4.340 0.004 0.000 0.209 252 L C 2.099 179.150 176.870 0.303 0.000 1.071 252 L CA 1.928 57.037 54.840 0.449 0.000 0.746 252 L CB -0.346 41.937 42.059 0.373 0.000 0.890 252 L HN -0.048 nan 8.230 nan 0.000 0.432 253 K N -0.315 120.205 120.400 0.201 0.000 2.059 253 K HA -0.287 4.036 4.320 0.004 0.000 0.212 253 K C 2.256 178.907 176.600 0.084 0.000 1.050 253 K CA 2.141 58.506 56.287 0.130 0.000 0.927 253 K CB -0.333 32.224 32.500 0.095 0.000 0.714 253 K HN 0.348 nan 8.250 nan 0.000 0.447 254 K N 0.712 121.161 120.400 0.082 0.000 2.026 254 K HA -0.136 4.187 4.320 0.004 0.000 0.208 254 K C 2.166 178.744 176.600 -0.037 0.000 1.048 254 K CA 1.354 57.659 56.287 0.030 0.000 0.929 254 K CB -0.125 32.403 32.500 0.046 0.000 0.713 254 K HN 0.147 nan 8.250 nan 0.000 0.439 255 A N 0.919 123.721 122.820 -0.031 0.000 1.969 255 A HA -0.056 4.267 4.320 0.004 0.000 0.218 255 A C 2.266 179.582 177.584 -0.447 0.000 1.169 255 A CA 1.703 53.581 52.037 -0.265 0.000 0.635 255 A CB -0.630 18.136 19.000 -0.389 0.000 0.810 255 A HN 0.496 nan 8.150 nan 0.000 0.445 256 A N -0.114 122.611 122.820 -0.158 0.000 1.877 256 A HA -0.148 4.174 4.320 0.004 0.000 0.216 256 A C 2.073 179.551 177.584 -0.177 0.000 1.186 256 A CA 2.068 54.058 52.037 -0.079 0.000 0.620 256 A CB -0.433 18.701 19.000 0.224 0.000 0.822 256 A HN 0.437 nan 8.150 nan 0.000 0.443 257 K N -1.440 118.898 120.400 -0.103 0.000 2.063 257 K HA -0.138 4.185 4.320 0.004 0.000 0.208 257 K C 1.921 178.422 176.600 -0.164 0.000 1.048 257 K CA 1.831 58.061 56.287 -0.095 0.000 0.928 257 K CB -0.264 32.205 32.500 -0.051 0.000 0.713 257 K HN 0.446 nan 8.250 nan 0.000 0.442 258 M N -0.139 119.321 119.600 -0.233 0.000 2.374 258 M HA -0.037 4.445 4.480 0.004 0.000 0.264 258 M C 1.417 177.515 176.300 -0.337 0.000 1.067 258 M CA 1.546 56.695 55.300 -0.251 0.000 1.103 258 M CB 0.184 32.635 32.600 -0.249 0.000 1.402 258 M HN -0.080 nan 8.290 nan 0.000 0.444 259 R N -1.635 118.544 120.500 -0.534 0.000 2.446 259 R HA 0.342 4.684 4.340 0.004 0.000 0.254 259 R C 0.788 176.826 176.300 -0.438 0.000 0.918 259 R CA 0.737 56.453 56.100 -0.639 0.000 1.069 259 R CB 0.501 30.073 30.300 -1.213 0.000 1.194 259 R HN 0.479 nan 8.270 nan 0.000 0.534 260 G N -0.115 108.516 108.800 -0.281 0.000 2.157 260 G HA2 -0.194 3.768 3.960 0.004 0.000 0.239 260 G HA3 -0.194 3.768 3.960 0.004 0.000 0.239 260 G C -0.559 174.411 174.900 0.117 0.000 0.982 260 G CA -0.129 44.938 45.100 -0.055 0.000 0.650 260 G HN 0.089 nan 8.290 nan 0.000 0.527 261 W N 1.557 122.844 121.300 -0.021 0.000 2.308 261 W HA 0.506 5.169 4.660 0.005 0.000 0.324 261 W C 0.849 177.366 176.519 -0.003 0.000 1.387 261 W CA -1.104 56.235 57.345 -0.010 0.000 1.250 261 W CB 0.315 29.767 29.460 -0.012 0.000 1.257 261 W HN 0.187 nan 8.180 nan 0.000 0.554 262 K N 2.306 122.830 120.400 0.206 0.000 2.297 262 K HA 0.351 4.674 4.320 0.004 0.000 0.286 262 K C -0.803 175.836 176.600 0.066 0.000 1.053 262 K CA -0.236 56.116 56.287 0.108 0.000 0.940 262 K CB 0.661 33.210 32.500 0.083 0.000 1.019 262 K HN 0.223 nan 8.250 nan 0.000 0.475 263 V N 5.559 125.496 119.914 0.039 0.000 2.357 263 V HA 0.257 4.379 4.120 0.004 0.000 0.284 263 V C -0.664 175.365 176.094 -0.108 0.000 1.018 263 V CA -0.837 61.461 62.300 -0.004 0.000 0.841 263 V CB 1.601 33.461 31.823 0.062 0.000 0.991 263 V HN 0.492 nan 8.190 nan 0.000 0.437 264 V N 4.804 124.585 119.914 -0.222 0.000 2.378 264 V HA 0.439 4.561 4.120 0.004 0.000 0.288 264 V C -0.060 175.847 176.094 -0.311 0.000 1.016 264 V CA -0.721 61.367 62.300 -0.355 0.000 0.840 264 V CB 1.630 33.023 31.823 -0.717 0.000 0.994 264 V HN 0.860 nan 8.190 nan 0.000 0.431 265 E N 4.930 124.990 120.200 -0.233 0.000 2.134 265 E HA 0.669 5.021 4.350 0.004 0.000 0.278 265 E C -1.126 175.362 176.600 -0.187 0.000 0.959 265 E CA -0.387 55.890 56.400 -0.206 0.000 0.783 265 E CB 1.756 31.379 29.700 -0.129 0.000 1.095 265 E HN 0.530 nan 8.360 nan 0.000 0.399 266 L N 1.889 122.989 121.223 -0.206 0.000 2.279 266 L HA 0.611 4.953 4.340 0.004 0.000 0.262 266 L C -0.330 176.469 176.870 -0.118 0.000 1.019 266 L CA -0.894 53.851 54.840 -0.157 0.000 0.823 266 L CB 1.835 43.778 42.059 -0.193 0.000 1.358 266 L HN 0.447 nan 8.230 nan 0.000 0.432 267 E N 0.658 120.817 120.200 -0.070 0.000 2.290 267 E HA 0.601 4.954 4.350 0.004 0.000 0.274 267 E C -1.694 174.897 176.600 -0.014 0.000 0.889 267 E CA -0.482 55.895 56.400 -0.037 0.000 0.760 267 E CB 1.903 31.595 29.700 -0.014 0.000 1.206 267 E HN 0.450 nan 8.360 nan 0.000 0.419 268 L N 0.000 121.224 121.223 0.001 0.000 2.949 268 L HA 0.000 4.342 4.340 0.004 0.000 0.249 268 L CA 0.000 54.852 54.840 0.020 0.000 0.813 268 L CB 0.000 42.076 42.059 0.029 0.000 0.961 268 L HN 0.000 nan 8.230 nan 0.000 0.502