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 1vr6_1_B DATA FIRST_RESID -3 DATA SEQUENCE HHHHMIVVLK PGSTEEDIRK VVKLAESYNL KCHISKGQER TVIGIIGDDR DATA SEQUENCE YVVADKFESL DCVESVVRVL KPYKLVSREF HPEDTVIDLG DVKIGNGYFT DATA SEQUENCE IIAGPCSVEG REMLMETAHF LSELGVKVLR GGAYKPRXXX XSFQGLGEKG DATA SEQUENCE LEYLREAADK YGMYVVTEAL GEDDLPKVAE YADIIQIGAR NAQNFRLLSK DATA SEQUENCE AGSYNKPVLL KRGFMNTIEE FLLSAEYIAN SGNTKIILCE RGIRTFEKAT DATA SEQUENCE RNTLDISAVP IIRKESHLPI LVDPSHSGGR RDLVIPLSRA AIAVGAHGII DATA SEQUENCE VEVHPEPEKA LSDGKQSLDF ELFKELVQEM KKLADALGVK VN 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.277 175.328 -0.084 0.000 0.993 -3 H CA 0.000 56.035 56.048 -0.021 0.000 1.023 -3 H CB 0.000 29.788 29.762 0.044 0.000 1.292 -2 H N 3.107 122.214 119.070 0.063 0.000 2.610 -2 H HA 0.343 4.892 4.556 -0.012 0.000 0.336 -2 H C -0.454 174.730 175.328 -0.240 0.000 1.087 -2 H CA 0.420 56.471 56.048 0.006 0.000 1.405 -2 H CB 0.429 30.265 29.762 0.124 0.000 1.460 -2 H HN 0.312 nan 8.280 nan 0.000 0.538 -1 H N 3.512 122.279 119.070 -0.506 0.000 2.569 -1 H HA 0.264 4.813 4.556 -0.012 0.000 0.357 -1 H C -0.671 174.407 175.328 -0.418 0.000 1.153 -1 H CA -0.533 55.316 56.048 -0.331 0.000 1.193 -1 H CB 1.438 31.086 29.762 -0.190 0.000 1.602 -1 H HN 0.770 nan 8.280 nan 0.000 0.523 0 H N 2.039 121.033 119.070 -0.127 0.000 3.224 0 H HA 0.342 4.891 4.556 -0.012 0.000 0.331 0 H C -1.242 174.045 175.328 -0.070 0.000 1.002 0 H CA -0.396 55.593 56.048 -0.098 0.000 1.473 0 H CB 0.945 30.681 29.762 -0.044 0.000 1.830 0 H HN 0.455 nan 8.280 nan 0.000 0.485 1 M N 4.463 124.153 119.600 0.151 0.000 2.619 1 M HA 0.462 4.935 4.480 -0.012 0.000 0.297 1 M C -1.314 174.985 176.300 -0.001 0.000 1.229 1 M CA -1.018 54.280 55.300 -0.004 0.000 0.860 1 M CB 2.575 35.083 32.600 -0.154 0.000 1.741 1 M HN 0.381 nan 8.290 nan 0.000 0.462 2 I N 2.590 123.132 120.570 -0.048 0.000 2.439 2 I HA 0.395 4.558 4.170 -0.012 0.000 0.283 2 I C -0.855 175.224 176.117 -0.063 0.000 1.023 2 I CA -0.666 60.612 61.300 -0.038 0.000 1.100 2 I CB 1.396 39.382 38.000 -0.024 0.000 1.238 2 I HN 0.317 nan 8.210 nan 0.000 0.445 3 V N 7.071 126.937 119.914 -0.079 0.000 2.370 3 V HA 0.404 4.517 4.120 -0.012 0.000 0.279 3 V C 0.184 176.266 176.094 -0.022 0.000 1.029 3 V CA -0.679 61.581 62.300 -0.066 0.000 0.870 3 V CB 2.193 33.948 31.823 -0.113 0.000 0.984 3 V HN 0.417 nan 8.190 nan 0.000 0.451 4 V N 6.692 126.603 119.914 -0.004 0.000 2.370 4 V HA 0.432 4.545 4.120 -0.012 0.000 0.283 4 V C 0.090 176.192 176.094 0.014 0.000 1.023 4 V CA -0.488 61.815 62.300 0.004 0.000 0.857 4 V CB 1.501 33.327 31.823 0.005 0.000 0.985 4 V HN 0.621 nan 8.190 nan 0.000 0.443 5 L N 3.952 125.183 121.223 0.014 0.000 2.399 5 L HA 0.451 4.784 4.340 -0.012 0.000 0.266 5 L C 0.661 177.541 176.870 0.016 0.000 1.114 5 L CA -0.662 54.190 54.840 0.019 0.000 0.804 5 L CB 0.853 42.923 42.059 0.017 0.000 1.146 5 L HN 0.555 nan 8.230 nan 0.000 0.451 6 K N 2.308 122.718 120.400 0.017 0.000 2.414 6 K HA 0.103 4.416 4.320 -0.012 0.000 0.272 6 K C -2.202 174.405 176.600 0.010 0.000 0.993 6 K CA -1.298 54.998 56.287 0.014 0.000 0.964 6 K CB 0.147 32.655 32.500 0.014 0.000 0.925 6 K HN 0.296 nan 8.250 nan 0.000 0.487 7 P HA -0.065 nan 4.420 nan 0.000 0.265 7 P C 0.471 177.774 177.300 0.006 0.000 1.193 7 P CA 0.576 63.680 63.100 0.007 0.000 0.765 7 P CB 0.570 32.273 31.700 0.006 0.000 0.823 8 G N 1.529 110.332 108.800 0.005 0.000 2.176 8 G HA2 -0.235 3.718 3.960 -0.012 0.000 0.253 8 G HA3 -0.235 3.718 3.960 -0.012 0.000 0.253 8 G C 0.354 175.257 174.900 0.005 0.000 0.979 8 G CA 0.019 45.122 45.100 0.005 0.000 0.641 8 G HN 0.603 nan 8.290 nan 0.000 0.530 9 S N 0.995 116.699 115.700 0.007 0.000 2.560 9 S HA 0.546 5.008 4.470 -0.012 0.000 0.284 9 S C 0.866 175.469 174.600 0.005 0.000 1.327 9 S CA 0.752 58.957 58.200 0.008 0.000 1.055 9 S CB 1.181 64.388 63.200 0.011 0.000 0.868 9 S HN 1.259 nan 8.310 nan 0.000 0.506 10 T N -0.801 113.756 114.554 0.005 0.000 2.807 10 T HA 0.436 4.779 4.350 -0.012 0.000 0.277 10 T C 1.033 175.735 174.700 0.003 0.000 1.006 10 T CA -0.825 61.277 62.100 0.003 0.000 1.006 10 T CB 0.887 69.757 68.868 0.002 0.000 1.274 10 T HN 0.428 nan 8.240 nan 0.000 0.569 11 E N 0.768 120.968 120.200 0.001 0.000 2.130 11 E HA -0.232 4.111 4.350 -0.012 0.000 0.196 11 E C 1.819 178.422 176.600 0.004 0.000 0.998 11 E CA 2.059 58.460 56.400 0.000 0.000 0.806 11 E CB -0.188 29.512 29.700 -0.001 0.000 0.738 11 E HN 0.892 nan 8.360 nan 0.000 0.459 12 E N -0.146 120.057 120.200 0.004 0.000 2.268 12 E HA -0.178 4.165 4.350 -0.012 0.000 0.195 12 E C 1.249 177.855 176.600 0.010 0.000 0.995 12 E CA 1.164 57.567 56.400 0.005 0.000 0.836 12 E CB -0.082 29.619 29.700 0.003 0.000 0.763 12 E HN 0.189 nan 8.360 nan 0.000 0.491 13 D N 1.387 121.794 120.400 0.012 0.000 2.137 13 D HA -0.017 4.615 4.640 -0.012 0.000 0.202 13 D C 2.218 178.535 176.300 0.028 0.000 0.970 13 D CA 0.701 54.713 54.000 0.020 0.000 0.837 13 D CB -0.145 40.666 40.800 0.018 0.000 0.981 13 D HN 0.268 nan 8.370 nan 0.000 0.475 14 I N 1.224 121.807 120.570 0.021 0.000 2.151 14 I HA -0.307 3.856 4.170 -0.012 0.000 0.243 14 I C 2.702 178.837 176.117 0.030 0.000 1.080 14 I CA 1.092 62.406 61.300 0.023 0.000 1.339 14 I CB -0.231 37.772 38.000 0.005 0.000 1.039 14 I HN -0.059 nan 8.210 nan 0.000 0.409 15 R N 1.549 122.062 120.500 0.021 0.000 2.094 15 R HA -0.262 4.071 4.340 -0.012 0.000 0.239 15 R C 2.369 178.686 176.300 0.028 0.000 1.137 15 R CA 2.087 58.199 56.100 0.020 0.000 0.943 15 R CB -0.260 30.046 30.300 0.010 0.000 0.850 15 R HN 0.209 nan 8.270 nan 0.000 0.433 16 K N -0.129 120.287 120.400 0.026 0.000 2.063 16 K HA -0.135 4.178 4.320 -0.012 0.000 0.208 16 K C 1.907 178.539 176.600 0.055 0.000 1.048 16 K CA 1.865 58.167 56.287 0.024 0.000 0.928 16 K CB -0.002 32.509 32.500 0.018 0.000 0.713 16 K HN 0.129 nan 8.250 nan 0.000 0.442 17 V N 0.466 120.440 119.914 0.100 0.000 2.358 17 V HA -0.212 3.901 4.120 -0.012 0.000 0.246 17 V C 2.282 178.520 176.094 0.239 0.000 1.047 17 V CA 1.484 63.913 62.300 0.215 0.000 1.035 17 V CB -0.143 31.803 31.823 0.206 0.000 0.658 17 V HN 0.154 nan 8.190 nan 0.000 0.452 18 V N -0.048 119.944 119.914 0.131 0.000 2.358 18 V HA -0.266 3.847 4.120 -0.012 0.000 0.246 18 V C 2.413 178.563 176.094 0.095 0.000 1.047 18 V CA 2.296 64.660 62.300 0.106 0.000 1.035 18 V CB -0.646 31.210 31.823 0.056 0.000 0.658 18 V HN 0.544 nan 8.190 nan 0.000 0.452 19 K N -0.071 120.364 120.400 0.060 0.000 2.063 19 K HA -0.217 4.095 4.320 -0.012 0.000 0.208 19 K C 2.061 178.669 176.600 0.014 0.000 1.048 19 K CA 1.669 57.971 56.287 0.024 0.000 0.928 19 K CB -0.302 32.199 32.500 0.000 0.000 0.713 19 K HN 0.326 nan 8.250 nan 0.000 0.442 20 L N 0.594 121.833 121.223 0.026 0.000 2.056 20 L HA -0.025 4.307 4.340 -0.012 0.000 0.207 20 L C 2.141 179.106 176.870 0.159 0.000 1.078 20 L CA 1.981 56.805 54.840 -0.027 0.000 0.749 20 L CB -0.784 41.138 42.059 -0.228 0.000 0.901 20 L HN 0.249 nan 8.230 nan 0.000 0.433 21 A N -0.571 122.456 122.820 0.344 0.000 1.873 21 A HA -0.220 4.093 4.320 -0.012 0.000 0.218 21 A C 2.121 179.838 177.584 0.223 0.000 1.193 21 A CA 1.921 54.203 52.037 0.408 0.000 0.629 21 A CB -0.676 18.496 19.000 0.286 0.000 0.826 21 A HN 0.526 nan 8.150 nan 0.000 0.447 22 E N 0.416 120.688 120.200 0.119 0.000 2.110 22 E HA -0.138 4.205 4.350 -0.012 0.000 0.193 22 E C 2.365 178.969 176.600 0.006 0.000 0.988 22 E CA 1.444 57.879 56.400 0.057 0.000 0.804 22 E CB -0.745 28.973 29.700 0.030 0.000 0.745 22 E HN 0.778 nan 8.360 nan 0.000 0.458 23 S N -0.276 115.386 115.700 -0.063 0.000 2.474 23 S HA -0.142 4.320 4.470 -0.012 0.000 0.235 23 S C 1.236 175.612 174.600 -0.373 0.000 0.997 23 S CA 0.559 58.620 58.200 -0.232 0.000 0.949 23 S CB -0.358 62.638 63.200 -0.341 0.000 0.766 23 S HN 0.226 nan 8.310 nan 0.000 0.517 24 Y N 1.734 122.041 120.300 0.011 0.000 2.658 24 Y HA 0.428 4.971 4.550 -0.012 0.000 0.276 24 Y C 0.515 176.435 175.900 0.033 0.000 1.167 24 Y CA -1.109 57.000 58.100 0.015 0.000 1.230 24 Y CB -0.454 38.007 38.460 0.002 0.000 1.144 24 Y HN 0.118 nan 8.280 nan 0.000 0.529 25 N N 0.846 119.619 118.700 0.122 0.000 2.740 25 N HA -0.197 4.536 4.740 -0.012 0.000 0.248 25 N C -1.055 174.519 175.510 0.107 0.000 1.062 25 N CA 0.807 53.915 53.050 0.096 0.000 0.704 25 N CB -1.441 37.099 38.487 0.089 0.000 0.968 25 N HN 0.395 nan 8.380 nan 0.000 0.547 26 L N -0.666 120.627 121.223 0.117 0.000 2.331 26 L HA 0.419 4.752 4.340 -0.012 0.000 0.275 26 L C 0.707 177.614 176.870 0.061 0.000 1.022 26 L CA -0.704 54.186 54.840 0.084 0.000 0.812 26 L CB 1.848 43.956 42.059 0.082 0.000 1.257 26 L HN -0.136 nan 8.230 nan 0.000 0.435 27 K N 0.647 121.066 120.400 0.033 0.000 2.098 27 K HA 0.601 4.914 4.320 -0.012 0.000 0.258 27 K C -1.005 175.607 176.600 0.020 0.000 0.973 27 K CA -0.436 55.868 56.287 0.029 0.000 0.898 27 K CB 1.416 33.930 32.500 0.023 0.000 1.057 27 K HN 0.752 nan 8.250 nan 0.000 0.447 28 C N 1.704 121.026 119.300 0.037 0.000 2.561 28 C HA 0.619 5.072 4.460 -0.012 0.000 0.319 28 C C -0.693 174.349 174.990 0.088 0.000 1.198 28 C CA -0.742 58.299 59.018 0.039 0.000 1.665 28 C CB 0.628 28.384 27.740 0.027 0.000 2.258 28 C HN 1.077 nan 8.230 nan 0.000 0.493 29 H N 1.236 120.301 119.070 -0.007 0.000 2.609 29 H HA 0.707 5.256 4.556 -0.012 0.000 0.344 29 H C -1.124 174.206 175.328 0.004 0.000 1.040 29 H CA -0.393 55.656 56.048 0.002 0.000 1.216 29 H CB 0.663 30.430 29.762 0.008 0.000 1.529 29 H HN 0.610 nan 8.280 nan 0.000 0.519 30 I N 4.150 124.392 120.570 -0.546 0.000 2.339 30 I HA 0.217 4.380 4.170 -0.012 0.000 0.290 30 I C -0.184 175.676 176.117 -0.428 0.000 0.994 30 I CA -0.536 60.561 61.300 -0.339 0.000 1.191 30 I CB 1.550 39.433 38.000 -0.195 0.000 1.343 30 I HN 0.500 nan 8.210 nan 0.000 0.458 31 S N 6.511 122.092 115.700 -0.198 0.000 2.474 31 S HA 0.407 4.870 4.470 -0.012 0.000 0.321 31 S C -0.413 174.157 174.600 -0.049 0.000 1.080 31 S CA -0.803 57.343 58.200 -0.089 0.000 1.106 31 S CB 0.474 63.686 63.200 0.021 0.000 0.984 31 S HN 0.516 nan 8.310 nan 0.000 0.464 32 K N 3.909 124.284 120.400 -0.042 0.000 2.244 32 K HA 0.385 4.698 4.320 -0.012 0.000 0.263 32 K C 0.657 177.252 176.600 -0.008 0.000 1.103 32 K CA -0.385 55.888 56.287 -0.023 0.000 0.966 32 K CB 0.909 33.394 32.500 -0.025 0.000 1.429 32 K HN 0.678 nan 8.250 nan 0.000 0.434 33 G N 1.065 109.864 108.800 -0.002 0.000 2.504 33 G HA2 -0.030 3.923 3.960 -0.012 0.000 0.288 33 G HA3 -0.030 3.923 3.960 -0.012 0.000 0.288 33 G C 0.797 175.699 174.900 0.003 0.000 1.182 33 G CA -0.485 44.617 45.100 0.004 0.000 0.894 33 G HN 0.724 nan 8.290 nan 0.000 0.521 34 Q N -0.845 118.958 119.800 0.005 0.000 2.170 34 Q HA -0.085 4.248 4.340 -0.012 0.000 0.203 34 Q C 1.409 177.411 176.000 0.004 0.000 0.976 34 Q CA 1.922 57.727 55.803 0.004 0.000 0.858 34 Q CB 0.030 28.771 28.738 0.005 0.000 0.907 34 Q HN 0.732 nan 8.270 nan 0.000 0.433 35 E N -0.487 119.716 120.200 0.005 0.000 2.330 35 E HA 0.184 4.527 4.350 -0.012 0.000 0.200 35 E C 0.049 176.652 176.600 0.005 0.000 0.922 35 E CA -0.088 56.315 56.400 0.005 0.000 0.935 35 E CB 0.797 30.500 29.700 0.005 0.000 0.917 35 E HN 0.081 nan 8.360 nan 0.000 0.491 36 R N 0.803 121.306 120.500 0.005 0.000 2.651 36 R HA 0.356 4.688 4.340 -0.012 0.000 0.278 36 R C -0.936 175.365 176.300 0.002 0.000 1.010 36 R CA -0.406 55.696 56.100 0.004 0.000 0.896 36 R CB 1.803 32.106 30.300 0.005 0.000 1.211 36 R HN -0.094 nan 8.270 nan 0.000 0.456 37 T N 1.566 116.120 114.554 -0.000 0.000 2.817 37 T HA 0.420 4.762 4.350 -0.012 0.000 0.293 37 T C -0.019 174.678 174.700 -0.004 0.000 0.964 37 T CA -0.307 61.790 62.100 -0.006 0.000 1.085 37 T CB 0.949 69.813 68.868 -0.008 0.000 0.921 37 T HN 0.138 nan 8.240 nan 0.000 0.502 38 V N 4.919 124.828 119.914 -0.009 0.000 2.638 38 V HA 0.520 4.633 4.120 -0.012 0.000 0.306 38 V C -0.448 175.640 176.094 -0.010 0.000 1.052 38 V CA -0.831 61.467 62.300 -0.003 0.000 0.885 38 V CB 1.842 33.671 31.823 0.011 0.000 0.999 38 V HN 0.795 nan 8.190 nan 0.000 0.424 39 I N 3.668 124.230 120.570 -0.013 0.000 2.410 39 I HA 0.547 4.710 4.170 -0.012 0.000 0.286 39 I C 0.702 176.813 176.117 -0.011 0.000 1.009 39 I CA -0.407 60.881 61.300 -0.020 0.000 1.111 39 I CB 1.918 39.900 38.000 -0.030 0.000 1.262 39 I HN 0.727 nan 8.210 nan 0.000 0.443 40 G N 7.222 116.052 108.800 0.049 0.000 2.353 40 G HA2 0.697 4.650 3.960 -0.012 0.000 0.284 40 G HA3 0.697 4.650 3.960 -0.012 0.000 0.284 40 G C -0.625 174.286 174.900 0.018 0.000 1.172 40 G CA -0.284 44.861 45.100 0.075 0.000 0.854 40 G HN 0.507 nan 8.290 nan 0.000 0.485 41 I N 2.272 122.819 120.570 -0.037 0.000 2.465 41 I HA 0.534 4.697 4.170 -0.012 0.000 0.291 41 I C -0.497 175.539 176.117 -0.135 0.000 1.014 41 I CA -0.691 60.545 61.300 -0.107 0.000 1.093 41 I CB 2.094 39.944 38.000 -0.250 0.000 1.267 41 I HN 0.317 nan 8.210 nan 0.000 0.431 42 I N 4.621 125.104 120.570 -0.145 0.000 2.775 42 I HA 0.803 4.966 4.170 -0.012 0.000 0.295 42 I C -0.579 175.486 176.117 -0.086 0.000 1.287 42 I CA 0.079 61.245 61.300 -0.222 0.000 1.029 42 I CB 2.172 39.940 38.000 -0.387 0.000 1.282 42 I HN 0.760 nan 8.210 nan 0.000 0.426 43 G N 5.557 114.302 108.800 -0.092 0.000 2.352 43 G HA2 0.163 4.116 3.960 -0.012 0.000 0.283 43 G HA3 0.163 4.116 3.960 -0.012 0.000 0.283 43 G C -2.410 172.555 174.900 0.108 0.000 1.308 43 G CA -0.702 44.436 45.100 0.064 0.000 0.892 43 G HN 0.508 nan 8.290 nan 0.000 0.504 44 D N 0.458 120.970 120.400 0.186 0.000 2.505 44 D HA 0.639 5.272 4.640 -0.012 0.000 0.249 44 D C -1.216 175.230 176.300 0.244 0.000 1.082 44 D CA 0.053 54.189 54.000 0.227 0.000 0.839 44 D CB 2.570 43.471 40.800 0.168 0.000 1.317 44 D HN 0.573 nan 8.370 nan 0.000 0.497 45 D N -0.220 120.371 120.400 0.318 0.000 2.663 45 D HA 0.175 4.807 4.640 -0.012 0.000 0.233 45 D C 0.513 176.984 176.300 0.285 0.000 1.240 45 D CA -0.494 53.680 54.000 0.291 0.000 0.774 45 D CB 1.640 42.599 40.800 0.265 0.000 1.443 45 D HN -0.085 nan 8.370 nan 0.000 0.441 46 R N 1.169 121.790 120.500 0.201 0.000 2.100 46 R HA 0.094 4.427 4.340 -0.012 0.000 0.220 46 R C 0.788 177.170 176.300 0.136 0.000 1.091 46 R CA 1.000 57.187 56.100 0.146 0.000 0.986 46 R CB -0.996 29.371 30.300 0.110 0.000 0.888 46 R HN 0.539 nan 8.270 nan 0.000 0.444 47 Y N 1.203 121.579 120.300 0.126 0.000 2.330 47 Y HA 0.344 4.887 4.550 -0.012 0.000 0.341 47 Y C 0.938 176.854 175.900 0.026 0.000 1.278 47 Y CA -1.301 56.829 58.100 0.050 0.000 1.453 47 Y CB 0.174 38.648 38.460 0.024 0.000 1.342 47 Y HN -0.161 nan 8.280 nan 0.000 0.590 48 V N 3.395 123.300 119.914 -0.014 0.000 2.432 48 V HA 0.301 4.414 4.120 -0.012 0.000 0.271 48 V C 1.165 177.152 176.094 -0.179 0.000 1.046 48 V CA 0.457 62.749 62.300 -0.013 0.000 0.945 48 V CB 0.408 32.236 31.823 0.009 0.000 0.992 48 V HN 1.250 nan 8.190 nan 0.000 0.471 49 V N 1.814 121.571 119.914 -0.263 0.000 3.635 49 V HA 0.304 4.416 4.120 -0.012 0.000 0.266 49 V C 1.967 178.052 176.094 -0.015 0.000 1.316 49 V CA 1.076 63.163 62.300 -0.355 0.000 1.060 49 V CB 0.072 31.538 31.823 -0.595 0.000 0.820 49 V HN 0.731 nan 8.190 nan 0.000 0.447 50 A N 2.537 125.376 122.820 0.031 0.000 1.902 50 A HA -0.211 4.102 4.320 -0.012 0.000 0.217 50 A C 1.855 179.521 177.584 0.136 0.000 1.181 50 A CA 2.186 54.297 52.037 0.123 0.000 0.623 50 A CB -0.918 18.113 19.000 0.053 0.000 0.818 50 A HN 0.759 nan 8.150 nan 0.000 0.443 51 D N 0.173 120.605 120.400 0.052 0.000 2.182 51 D HA -0.187 4.446 4.640 -0.012 0.000 0.201 51 D C 1.551 177.855 176.300 0.006 0.000 0.986 51 D CA 1.302 55.319 54.000 0.028 0.000 0.847 51 D CB -0.310 40.492 40.800 0.002 0.000 0.942 51 D HN 0.293 nan 8.370 nan 0.000 0.467 52 K N 0.138 120.511 120.400 -0.045 0.000 2.026 52 K HA -0.100 4.213 4.320 -0.012 0.000 0.208 52 K C 2.131 178.608 176.600 -0.204 0.000 1.048 52 K CA 0.850 57.041 56.287 -0.160 0.000 0.929 52 K CB -0.798 31.532 32.500 -0.284 0.000 0.713 52 K HN 0.310 nan 8.250 nan 0.000 0.439 53 F N 1.876 121.811 119.950 -0.026 0.000 2.186 53 F HA -0.088 4.432 4.527 -0.012 0.000 0.299 53 F C 2.330 178.126 175.800 -0.007 0.000 1.090 53 F CA 1.062 59.055 58.000 -0.011 0.000 1.307 53 F CB -0.412 38.576 39.000 -0.019 0.000 1.019 53 F HN 0.134 nan 8.300 nan 0.000 0.489 54 E N -0.575 119.722 120.200 0.162 0.000 2.160 54 E HA -0.223 4.120 4.350 -0.012 0.000 0.195 54 E C 2.275 178.903 176.600 0.048 0.000 0.991 54 E CA 1.305 57.757 56.400 0.087 0.000 0.810 54 E CB -0.315 29.422 29.700 0.063 0.000 0.742 54 E HN 0.202 nan 8.360 nan 0.000 0.466 55 S N 0.103 115.816 115.700 0.022 0.000 2.447 55 S HA -0.026 4.437 4.470 -0.012 0.000 0.233 55 S C 0.783 175.384 174.600 0.001 0.000 1.006 55 S CA 0.051 58.251 58.200 -0.000 0.000 0.957 55 S CB -0.086 63.100 63.200 -0.024 0.000 0.773 55 S HN 0.089 nan 8.310 nan 0.000 0.507 56 L N 2.497 123.727 121.223 0.011 0.000 2.462 56 L HA 0.109 4.442 4.340 -0.012 0.000 0.272 56 L C 1.246 178.130 176.870 0.023 0.000 1.166 56 L CA -0.404 54.445 54.840 0.015 0.000 0.880 56 L CB 0.347 42.428 42.059 0.036 0.000 1.142 56 L HN 0.149 nan 8.230 nan 0.000 0.473 57 D N 1.871 122.280 120.400 0.014 0.000 2.221 57 D HA -0.164 4.469 4.640 -0.012 0.000 0.204 57 D C 1.802 178.113 176.300 0.019 0.000 0.982 57 D CA 1.572 55.580 54.000 0.014 0.000 0.857 57 D CB 0.166 40.971 40.800 0.008 0.000 0.934 57 D HN 0.856 nan 8.370 nan 0.000 0.475 58 C N -0.388 118.927 119.300 0.025 0.000 2.618 58 C HA 0.276 4.729 4.460 -0.012 0.000 0.264 58 C C 1.038 176.049 174.990 0.035 0.000 1.334 58 C CA -0.717 58.317 59.018 0.027 0.000 1.731 58 C CB -0.910 26.847 27.740 0.027 0.000 1.852 58 C HN -0.193 nan 8.230 nan 0.000 0.566 59 V N 2.248 122.189 119.914 0.045 0.000 2.385 59 V HA 0.167 4.280 4.120 -0.012 0.000 0.269 59 V C 1.285 177.402 176.094 0.039 0.000 1.043 59 V CA 0.406 62.738 62.300 0.054 0.000 0.906 59 V CB 1.007 32.882 31.823 0.086 0.000 0.995 59 V HN 0.529 nan 8.190 nan 0.000 0.467 60 E N 3.729 123.947 120.200 0.030 0.000 2.076 60 E HA -0.017 4.326 4.350 -0.012 0.000 0.190 60 E C 0.740 177.354 176.600 0.023 0.000 0.979 60 E CA 1.032 57.445 56.400 0.022 0.000 0.807 60 E CB 0.421 30.131 29.700 0.017 0.000 0.761 60 E HN 0.836 nan 8.360 nan 0.000 0.454 61 S N -1.498 114.216 115.700 0.023 0.000 2.587 61 S HA 0.498 4.960 4.470 -0.012 0.000 0.269 61 S C -1.210 173.400 174.600 0.017 0.000 1.154 61 S CA -1.064 57.148 58.200 0.021 0.000 0.824 61 S CB 2.104 65.312 63.200 0.013 0.000 1.118 61 S HN -0.059 nan 8.310 nan 0.000 0.462 62 V N 1.500 121.423 119.914 0.014 0.000 2.525 62 V HA 0.567 4.679 4.120 -0.012 0.000 0.299 62 V C -0.690 175.397 176.094 -0.011 0.000 1.034 62 V CA -0.649 61.648 62.300 -0.004 0.000 0.863 62 V CB 1.666 33.498 31.823 0.016 0.000 0.999 62 V HN 0.859 nan 8.190 nan 0.000 0.423 63 V N 5.469 125.367 119.914 -0.027 0.000 2.407 63 V HA 0.458 4.571 4.120 -0.012 0.000 0.278 63 V C 0.306 176.378 176.094 -0.036 0.000 1.037 63 V CA -0.723 61.561 62.300 -0.028 0.000 0.900 63 V CB 1.500 33.302 31.823 -0.035 0.000 0.983 63 V HN 0.796 nan 8.190 nan 0.000 0.459 64 R N 3.236 123.720 120.500 -0.026 0.000 2.196 64 R HA 0.334 4.667 4.340 -0.012 0.000 0.340 64 R C 0.631 176.903 176.300 -0.048 0.000 1.043 64 R CA -0.383 55.702 56.100 -0.025 0.000 0.883 64 R CB 1.346 31.641 30.300 -0.008 0.000 1.078 64 R HN 0.601 nan 8.270 nan 0.000 0.462 65 V N 4.130 124.001 119.914 -0.072 0.000 2.591 65 V HA -0.054 4.059 4.120 -0.012 0.000 0.249 65 V C 0.922 176.964 176.094 -0.086 0.000 1.053 65 V CA 1.170 63.392 62.300 -0.129 0.000 1.068 65 V CB -0.196 31.433 31.823 -0.323 0.000 0.689 65 V HN 0.562 nan 8.190 nan 0.000 0.462 66 L N 1.399 122.590 121.223 -0.053 0.000 2.322 66 L HA 0.400 4.733 4.340 -0.012 0.000 0.279 66 L C 0.364 177.164 176.870 -0.117 0.000 1.036 66 L CA -0.696 54.107 54.840 -0.062 0.000 0.807 66 L CB 1.407 43.452 42.059 -0.024 0.000 1.226 66 L HN 0.202 nan 8.230 nan 0.000 0.433 67 K N 2.539 122.813 120.400 -0.210 0.000 2.319 67 K HA 0.184 4.497 4.320 -0.012 0.000 0.265 67 K C -2.045 174.327 176.600 -0.380 0.000 1.000 67 K CA -1.098 54.965 56.287 -0.374 0.000 0.943 67 K CB 0.724 32.789 32.500 -0.724 0.000 0.950 67 K HN 0.324 nan 8.250 nan 0.000 0.485 68 P HA -0.004 nan 4.420 nan 0.000 0.249 68 P C -0.884 176.368 177.300 -0.080 0.000 1.229 68 P CA 0.437 63.470 63.100 -0.112 0.000 0.788 68 P CB -0.151 31.565 31.700 0.027 0.000 1.072 69 Y N -3.728 116.530 120.300 -0.070 0.000 2.562 69 Y HA 0.785 5.328 4.550 -0.012 0.000 0.343 69 Y C 1.141 176.983 175.900 -0.097 0.000 1.025 69 Y CA -0.917 57.124 58.100 -0.099 0.000 1.082 69 Y CB 0.612 38.996 38.460 -0.127 0.000 1.264 69 Y HN -0.327 nan 8.280 nan 0.000 0.478 70 K N 1.030 121.421 120.400 -0.015 0.000 2.703 70 K HA 0.318 4.631 4.320 -0.012 0.000 0.196 70 K C 1.165 177.681 176.600 -0.140 0.000 1.457 70 K CA 0.610 56.818 56.287 -0.131 0.000 1.115 70 K CB -0.513 31.806 32.500 -0.301 0.000 1.661 70 K HN 0.815 nan 8.250 nan 0.000 0.552 71 L N 1.927 123.029 121.223 -0.201 0.000 2.141 71 L HA -0.065 4.268 4.340 -0.012 0.000 0.209 71 L C 2.483 179.465 176.870 0.186 0.000 1.094 71 L CA 1.636 56.382 54.840 -0.157 0.000 0.763 71 L CB -0.112 41.873 42.059 -0.124 0.000 0.908 71 L HN 0.367 nan 8.230 nan 0.000 0.437 72 V N -4.720 115.248 119.914 0.091 0.000 3.623 72 V HA 0.090 4.203 4.120 -0.012 0.000 0.271 72 V C 1.132 177.235 176.094 0.014 0.000 1.248 72 V CA -0.124 62.137 62.300 -0.065 0.000 1.156 72 V CB 0.010 31.673 31.823 -0.266 0.000 0.870 72 V HN 0.224 nan 8.190 nan 0.000 0.453 73 S N 0.338 116.210 115.700 0.286 0.000 2.584 73 S HA 0.353 4.815 4.470 -0.012 0.000 0.273 73 S C 1.082 175.945 174.600 0.439 0.000 1.311 73 S CA -0.393 58.007 58.200 0.332 0.000 1.034 73 S CB 1.248 64.622 63.200 0.290 0.000 0.939 73 S HN 0.562 nan 8.310 nan 0.000 0.513 74 R N 1.748 122.446 120.500 0.331 0.000 2.148 74 R HA -0.051 4.281 4.340 -0.012 0.000 0.227 74 R C 2.066 178.504 176.300 0.230 0.000 1.103 74 R CA 1.524 57.807 56.100 0.306 0.000 0.983 74 R CB -0.187 30.238 30.300 0.209 0.000 0.874 74 R HN 0.896 nan 8.270 nan 0.000 0.451 75 E N -0.555 119.770 120.200 0.208 0.000 2.118 75 E HA -0.239 4.104 4.350 -0.012 0.000 0.195 75 E C 1.317 178.030 176.600 0.189 0.000 0.992 75 E CA 1.289 57.786 56.400 0.161 0.000 0.804 75 E CB -0.072 29.706 29.700 0.130 0.000 0.741 75 E HN 0.397 nan 8.360 nan 0.000 0.458 76 F N -0.552 119.460 119.950 0.102 0.000 2.698 76 F HA 0.093 4.613 4.527 -0.012 0.000 0.295 76 F C 0.688 176.544 175.800 0.092 0.000 1.124 76 F CA 0.436 58.486 58.000 0.084 0.000 1.426 76 F CB 0.743 39.797 39.000 0.091 0.000 1.120 76 F HN -0.012 nan 8.300 nan 0.000 0.583 77 H N 1.021 120.091 119.070 0.001 0.000 2.596 77 H HA 0.299 4.848 4.556 -0.012 0.000 0.240 77 H C -2.493 172.764 175.328 -0.118 0.000 1.406 77 H CA -1.862 54.060 56.048 -0.209 0.000 1.504 77 H CB 0.991 30.532 29.762 -0.370 0.000 1.688 77 H HN -0.028 nan 8.280 nan 0.000 0.546 78 P HA -0.100 nan 4.420 nan 0.000 0.221 78 P C 0.361 177.698 177.300 0.062 0.000 1.150 78 P CA 0.815 63.936 63.100 0.036 0.000 0.800 78 P CB 0.282 31.966 31.700 -0.027 0.000 0.787 79 E N 0.834 121.019 120.200 -0.025 0.000 2.354 79 E HA 0.064 4.407 4.350 -0.012 0.000 0.269 79 E C -0.390 176.322 176.600 0.187 0.000 1.036 79 E CA -0.197 56.214 56.400 0.018 0.000 0.876 79 E CB 0.128 29.766 29.700 -0.103 0.000 1.009 79 E HN 0.054 nan 8.360 nan 0.000 0.416 80 D N 1.996 122.486 120.400 0.149 0.000 2.455 80 D HA 0.059 4.692 4.640 -0.012 0.000 0.241 80 D C -0.465 175.935 176.300 0.167 0.000 1.138 80 D CA 0.429 54.525 54.000 0.158 0.000 0.877 80 D CB 0.490 41.351 40.800 0.101 0.000 1.187 80 D HN 0.278 nan 8.370 nan 0.000 0.451 81 T N 1.901 116.550 114.554 0.159 0.000 2.729 81 T HA 0.332 4.675 4.350 -0.012 0.000 0.296 81 T C -0.064 174.646 174.700 0.016 0.000 0.928 81 T CA -0.491 61.672 62.100 0.106 0.000 1.045 81 T CB 0.574 69.514 68.868 0.120 0.000 0.902 81 T HN -0.027 nan 8.240 nan 0.000 0.500 82 V N 6.129 126.056 119.914 0.022 0.000 2.378 82 V HA 0.406 4.519 4.120 -0.012 0.000 0.288 82 V C 0.181 176.260 176.094 -0.025 0.000 1.016 82 V CA -0.848 61.452 62.300 -0.000 0.000 0.840 82 V CB 1.266 33.123 31.823 0.057 0.000 0.994 82 V HN 0.809 nan 8.190 nan 0.000 0.431 83 I N 4.066 124.599 120.570 -0.062 0.000 2.352 83 I HA 0.254 4.417 4.170 -0.012 0.000 0.290 83 I C -0.104 175.941 176.117 -0.118 0.000 1.036 83 I CA 0.074 61.326 61.300 -0.080 0.000 1.336 83 I CB 0.901 38.848 38.000 -0.088 0.000 1.407 83 I HN 0.543 nan 8.210 nan 0.000 0.497 84 D N 7.217 127.550 120.400 -0.111 0.000 2.427 84 D HA 0.256 4.889 4.640 -0.012 0.000 0.226 84 D C 0.663 176.854 176.300 -0.182 0.000 1.076 84 D CA -0.280 53.636 54.000 -0.140 0.000 0.849 84 D CB 1.249 41.996 40.800 -0.088 0.000 1.052 84 D HN 0.412 nan 8.370 nan 0.000 0.515 85 L N 2.539 123.581 121.223 -0.302 0.000 2.313 85 L HA 0.223 4.556 4.340 -0.012 0.000 0.214 85 L C 1.791 178.444 176.870 -0.361 0.000 1.119 85 L CA 0.759 55.302 54.840 -0.496 0.000 0.809 85 L CB -0.034 41.398 42.059 -1.044 0.000 0.933 85 L HN 0.694 nan 8.230 nan 0.000 0.449 86 G N -1.007 107.683 108.800 -0.183 0.000 4.025 86 G HA2 -0.196 3.757 3.960 -0.012 0.000 0.195 86 G HA3 -0.196 3.757 3.960 -0.012 0.000 0.195 86 G C 0.333 175.263 174.900 0.050 0.000 1.546 86 G CA 0.042 45.141 45.100 -0.002 0.000 1.007 86 G HN 0.175 nan 8.290 nan 0.000 0.388 87 D N 0.472 120.971 120.400 0.164 0.000 2.398 87 D HA 0.467 5.100 4.640 -0.012 0.000 0.210 87 D C 0.174 176.523 176.300 0.083 0.000 1.094 87 D CA 0.382 54.465 54.000 0.139 0.000 0.839 87 D CB 1.902 42.818 40.800 0.194 0.000 0.963 87 D HN 0.337 nan 8.370 nan 0.000 0.506 88 V N 0.710 120.620 119.914 -0.007 0.000 2.760 88 V HA 0.350 4.463 4.120 -0.012 0.000 0.309 88 V C -0.378 175.566 176.094 -0.250 0.000 1.077 88 V CA -0.938 61.297 62.300 -0.108 0.000 0.910 88 V CB 2.987 34.793 31.823 -0.027 0.000 1.008 88 V HN -0.237 nan 8.190 nan 0.000 0.424 89 K N 4.633 124.798 120.400 -0.392 0.000 2.292 89 K HA 0.718 5.030 4.320 -0.012 0.000 0.257 89 K C -1.325 175.074 176.600 -0.335 0.000 0.940 89 K CA -0.577 55.453 56.287 -0.428 0.000 0.811 89 K CB 2.560 34.667 32.500 -0.654 0.000 1.120 89 K HN 0.517 nan 8.250 nan 0.000 0.428 90 I N 2.204 122.672 120.570 -0.169 0.000 2.382 90 I HA 0.512 4.675 4.170 -0.012 0.000 0.286 90 I C 0.398 176.476 176.117 -0.065 0.000 1.002 90 I CA -0.248 61.005 61.300 -0.079 0.000 1.135 90 I CB 1.565 39.512 38.000 -0.089 0.000 1.288 90 I HN 0.900 nan 8.210 nan 0.000 0.448 91 G N 5.070 113.855 108.800 -0.025 0.000 2.325 91 G HA2 -0.137 3.816 3.960 -0.012 0.000 0.285 91 G HA3 -0.137 3.816 3.960 -0.012 0.000 0.285 91 G C -1.285 173.673 174.900 0.096 0.000 1.303 91 G CA -0.957 44.016 45.100 -0.212 0.000 0.970 91 G HN 0.530 nan 8.290 nan 0.000 0.490 92 N N 0.961 119.697 118.700 0.060 0.000 2.454 92 N HA 0.441 5.173 4.740 -0.012 0.000 0.260 92 N C 1.530 177.091 175.510 0.085 0.000 1.218 92 N CA 2.150 55.328 53.050 0.214 0.000 0.904 92 N CB 0.708 39.295 38.487 0.168 0.000 1.065 92 N HN 2.198 nan 8.380 nan 0.000 0.462 93 G N 1.961 110.768 108.800 0.012 0.000 2.258 93 G HA2 -0.248 3.705 3.960 -0.012 0.000 0.233 93 G HA3 -0.248 3.705 3.960 -0.012 0.000 0.233 93 G C -0.469 174.234 174.900 -0.328 0.000 1.006 93 G CA 0.144 45.094 45.100 -0.250 0.000 0.620 93 G HN 0.572 nan 8.290 nan 0.000 0.511 94 Y N -0.641 119.760 120.300 0.169 0.000 2.528 94 Y HA 0.743 5.286 4.550 -0.011 0.000 0.335 94 Y C -0.281 175.771 175.900 0.254 0.000 1.093 94 Y CA -1.449 56.751 58.100 0.168 0.000 1.134 94 Y CB 1.551 40.074 38.460 0.104 0.000 1.253 94 Y HN 0.164 nan 8.280 nan 0.000 0.478 95 F N 1.343 121.436 119.950 0.238 0.000 2.577 95 F HA 0.481 5.001 4.527 -0.012 0.000 0.344 95 F C -0.792 175.093 175.800 0.143 0.000 1.145 95 F CA -0.501 57.593 58.000 0.157 0.000 0.996 95 F CB 0.974 40.023 39.000 0.083 0.000 1.248 95 F HN 0.375 nan 8.300 nan 0.000 0.447 96 T N 7.304 121.718 114.554 -0.234 0.000 2.767 96 T HA 0.527 4.870 4.350 -0.012 0.000 0.288 96 T C -0.017 174.531 174.700 -0.253 0.000 0.963 96 T CA -0.304 61.718 62.100 -0.130 0.000 1.019 96 T CB 0.925 69.748 68.868 -0.075 0.000 0.923 96 T HN 0.378 nan 8.240 nan 0.000 0.468 97 I N 4.279 124.815 120.570 -0.056 0.000 2.321 97 I HA 0.413 4.576 4.170 -0.012 0.000 0.291 97 I C -0.169 175.991 176.117 0.072 0.000 0.998 97 I CA -0.598 60.715 61.300 0.021 0.000 1.227 97 I CB 0.945 39.035 38.000 0.150 0.000 1.368 97 I HN 0.429 nan 8.210 nan 0.000 0.466 98 I N 6.060 126.669 120.570 0.064 0.000 2.354 98 I HA 0.719 4.882 4.170 -0.012 0.000 0.292 98 I C 0.033 176.212 176.117 0.104 0.000 0.989 98 I CA -0.340 61.004 61.300 0.074 0.000 1.188 98 I CB 1.737 39.766 38.000 0.049 0.000 1.342 98 I HN 0.635 nan 8.210 nan 0.000 0.457 99 A N 4.303 127.163 122.820 0.067 0.000 2.572 99 A HA 1.004 5.317 4.320 -0.012 0.000 0.295 99 A C -0.444 177.117 177.584 -0.037 0.000 1.072 99 A CA -0.241 51.801 52.037 0.009 0.000 0.691 99 A CB 2.049 20.978 19.000 -0.119 0.000 1.291 99 A HN 0.981 nan 8.150 nan 0.000 0.404 100 G N -0.075 108.706 108.800 -0.032 0.000 2.341 100 G HA2 0.517 4.470 3.960 -0.012 0.000 0.293 100 G HA3 0.517 4.470 3.960 -0.012 0.000 0.293 100 G C -3.596 171.335 174.900 0.052 0.000 1.298 100 G CA -0.213 44.883 45.100 -0.005 0.000 0.868 100 G HN 0.709 nan 8.290 nan 0.000 0.540 101 P HA 0.325 nan 4.420 nan 0.000 0.276 101 P C 1.037 178.420 177.300 0.139 0.000 1.244 101 P CA -0.341 62.834 63.100 0.125 0.000 0.801 101 P CB 1.563 33.334 31.700 0.119 0.000 1.006 102 C N 0.662 120.062 119.300 0.166 0.000 2.413 102 C HA -0.057 4.396 4.460 -0.012 0.000 0.276 102 C C 1.412 176.494 174.990 0.153 0.000 1.236 102 C CA 1.445 60.563 59.018 0.167 0.000 1.735 102 C CB -0.969 26.878 27.740 0.178 0.000 2.031 102 C HN 0.577 nan 8.230 nan 0.000 0.474 103 S N -0.885 114.920 115.700 0.174 0.000 2.513 103 S HA 0.492 4.955 4.470 -0.012 0.000 0.299 103 S C -0.739 173.970 174.600 0.183 0.000 1.087 103 S CA -0.468 57.862 58.200 0.216 0.000 1.012 103 S CB 1.910 65.334 63.200 0.373 0.000 1.044 103 S HN 0.104 nan 8.310 nan 0.000 0.485 104 V N 3.122 123.144 119.914 0.180 0.000 2.405 104 V HA 0.143 4.256 4.120 -0.012 0.000 0.264 104 V C 0.817 177.038 176.094 0.210 0.000 1.048 104 V CA 0.314 62.707 62.300 0.156 0.000 0.966 104 V CB 0.349 32.257 31.823 0.142 0.000 1.015 104 V HN 0.959 nan 8.190 nan 0.000 0.477 105 E N 3.235 123.493 120.200 0.095 0.000 2.460 105 E HA 0.409 4.752 4.350 -0.012 0.000 0.200 105 E C 0.852 177.471 176.600 0.030 0.000 1.011 105 E CA 0.452 56.848 56.400 -0.007 0.000 0.912 105 E CB 0.947 30.576 29.700 -0.119 0.000 0.953 105 E HN 0.893 nan 8.360 nan 0.000 0.494 106 G N 0.044 108.872 108.800 0.047 0.000 2.328 106 G HA2 0.005 3.958 3.960 -0.012 0.000 0.299 106 G HA3 0.005 3.958 3.960 -0.012 0.000 0.299 106 G C -0.518 174.232 174.900 -0.251 0.000 1.435 106 G CA -0.765 44.309 45.100 -0.043 0.000 0.865 106 G HN -0.063 nan 8.290 nan 0.000 0.601 107 R N -0.399 119.737 120.500 -0.606 0.000 2.062 107 R HA -0.021 4.312 4.340 -0.012 0.000 0.229 107 R C 2.094 178.204 176.300 -0.317 0.000 1.128 107 R CA 1.750 57.378 56.100 -0.786 0.000 0.960 107 R CB -0.126 29.549 30.300 -1.042 0.000 0.855 107 R HN 0.483 nan 8.270 nan 0.000 0.432 108 E N 0.894 120.961 120.200 -0.222 0.000 2.077 108 E HA -0.208 4.135 4.350 -0.012 0.000 0.193 108 E C 1.895 178.441 176.600 -0.090 0.000 0.989 108 E CA 1.822 58.151 56.400 -0.119 0.000 0.800 108 E CB -0.325 29.321 29.700 -0.091 0.000 0.746 108 E HN 0.464 nan 8.360 nan 0.000 0.452 109 M N -0.737 118.793 119.600 -0.116 0.000 2.213 109 M HA -0.047 4.425 4.480 -0.012 0.000 0.263 109 M C 1.986 178.232 176.300 -0.089 0.000 1.062 109 M CA 1.452 56.673 55.300 -0.131 0.000 1.105 109 M CB -0.671 31.803 32.600 -0.210 0.000 1.385 109 M HN 0.073 nan 8.290 nan 0.000 0.417 110 L N 0.000 121.181 121.223 -0.071 0.000 2.072 110 L HA 0.043 4.376 4.340 -0.012 0.000 0.205 110 L C 2.248 179.122 176.870 0.006 0.000 1.079 110 L CA 1.643 56.470 54.840 -0.021 0.000 0.752 110 L CB -0.507 41.557 42.059 0.009 0.000 0.906 110 L HN 0.341 nan 8.230 nan 0.000 0.436 111 M N -0.299 119.307 119.600 0.010 0.000 2.086 111 M HA -0.213 4.260 4.480 -0.012 0.000 0.261 111 M C 2.181 178.506 176.300 0.041 0.000 1.067 111 M CA 2.048 57.394 55.300 0.077 0.000 1.116 111 M CB -1.243 31.406 32.600 0.082 0.000 1.348 111 M HN 0.517 nan 8.290 nan 0.000 0.407 112 E N -0.476 119.757 120.200 0.054 0.000 2.077 112 E HA -0.166 4.177 4.350 -0.012 0.000 0.193 112 E C 1.658 178.331 176.600 0.122 0.000 0.989 112 E CA 1.999 58.466 56.400 0.113 0.000 0.800 112 E CB -0.529 29.245 29.700 0.124 0.000 0.746 112 E HN 0.378 nan 8.360 nan 0.000 0.452 113 T N 0.876 115.505 114.554 0.124 0.000 2.746 113 T HA -0.078 4.265 4.350 -0.012 0.000 0.267 113 T C 2.022 176.652 174.700 -0.116 0.000 1.039 113 T CA 1.511 63.649 62.100 0.063 0.000 1.142 113 T CB -0.333 68.585 68.868 0.084 0.000 0.866 113 T HN 0.430 nan 8.240 nan 0.000 0.444 114 A N 0.764 123.505 122.820 -0.132 0.000 1.930 114 A HA -0.131 4.182 4.320 -0.012 0.000 0.217 114 A C 2.055 179.326 177.584 -0.523 0.000 1.175 114 A CA 1.705 53.609 52.037 -0.222 0.000 0.627 114 A CB -0.929 18.034 19.000 -0.062 0.000 0.815 114 A HN 0.746 nan 8.150 nan 0.000 0.443 115 H N -2.109 116.410 119.070 -0.918 0.000 2.293 115 H HA -0.194 4.361 4.556 -0.002 0.000 0.300 115 H C 1.988 177.037 175.328 -0.465 0.000 1.082 115 H CA 1.786 57.193 56.048 -1.068 0.000 1.308 115 H CB -0.248 29.112 29.762 -0.671 0.000 1.375 115 H HN 0.493 nan 8.280 nan 0.000 0.495 116 F N 1.457 121.083 119.950 -0.539 0.000 2.095 116 F HA -0.229 4.288 4.527 -0.017 0.000 0.298 116 F C 2.173 177.701 175.800 -0.453 0.000 1.104 116 F CA 1.508 59.137 58.000 -0.618 0.000 1.232 116 F CB -0.619 37.740 39.000 -1.069 0.000 0.987 116 F HN 0.099 nan 8.300 nan 0.000 0.475 117 L N 0.105 120.941 121.223 -0.644 0.000 2.056 117 L HA -0.212 4.121 4.340 -0.012 0.000 0.207 117 L C 2.792 179.460 176.870 -0.336 0.000 1.078 117 L CA 1.485 55.990 54.840 -0.559 0.000 0.749 117 L CB -1.083 40.770 42.059 -0.343 0.000 0.901 117 L HN 0.339 nan 8.230 nan 0.000 0.433 118 S N -0.780 114.775 115.700 -0.241 0.000 2.382 118 S HA -0.176 4.286 4.470 -0.012 0.000 0.228 118 S C 1.763 176.305 174.600 -0.098 0.000 1.027 118 S CA 0.965 59.102 58.200 -0.104 0.000 0.991 118 S CB -0.362 62.844 63.200 0.011 0.000 0.823 118 S HN 0.377 nan 8.310 nan 0.000 0.469 119 E N 1.515 121.616 120.200 -0.165 0.000 2.268 119 E HA 0.081 4.424 4.350 -0.012 0.000 0.195 119 E C 1.830 178.330 176.600 -0.167 0.000 0.995 119 E CA 0.552 56.871 56.400 -0.135 0.000 0.836 119 E CB -0.373 29.227 29.700 -0.166 0.000 0.763 119 E HN 0.598 nan 8.360 nan 0.000 0.491 120 L N -0.463 120.603 121.223 -0.260 0.000 2.599 120 L HA 0.104 4.437 4.340 -0.012 0.000 0.230 120 L C 1.297 178.115 176.870 -0.087 0.000 1.141 120 L CA 0.480 55.205 54.840 -0.192 0.000 0.877 120 L CB -0.137 41.766 42.059 -0.260 0.000 1.009 120 L HN 0.205 nan 8.230 nan 0.000 0.447 121 G N -0.014 108.747 108.800 -0.066 0.000 2.141 121 G HA2 -0.237 3.716 3.960 -0.012 0.000 0.242 121 G HA3 -0.237 3.716 3.960 -0.012 0.000 0.242 121 G C 0.194 175.100 174.900 0.010 0.000 0.982 121 G CA -0.052 45.040 45.100 -0.015 0.000 0.662 121 G HN 0.090 nan 8.290 nan 0.000 0.527 122 V N 0.838 120.751 119.914 -0.002 0.000 2.555 122 V HA 0.357 4.470 4.120 -0.012 0.000 0.286 122 V C 1.300 177.408 176.094 0.023 0.000 1.044 122 V CA 0.576 62.898 62.300 0.035 0.000 1.026 122 V CB 1.556 33.408 31.823 0.048 0.000 0.981 122 V HN 0.304 nan 8.190 nan 0.000 0.480 123 K N 2.686 123.122 120.400 0.060 0.000 2.402 123 K HA 0.277 4.590 4.320 -0.012 0.000 0.204 123 K C -0.559 176.120 176.600 0.132 0.000 1.056 123 K CA 0.191 56.525 56.287 0.078 0.000 1.069 123 K CB 1.422 33.998 32.500 0.126 0.000 0.888 123 K HN 0.501 nan 8.250 nan 0.000 0.546 124 V N 2.596 122.580 119.914 0.117 0.000 2.407 124 V HA 0.291 4.404 4.120 -0.012 0.000 0.291 124 V C -0.795 175.344 176.094 0.076 0.000 1.018 124 V CA -1.014 61.364 62.300 0.129 0.000 0.842 124 V CB 1.590 33.482 31.823 0.114 0.000 0.996 124 V HN 0.034 nan 8.190 nan 0.000 0.426 125 L N 6.791 128.057 121.223 0.072 0.000 2.296 125 L HA 0.696 5.029 4.340 -0.012 0.000 0.286 125 L C 0.220 177.125 176.870 0.058 0.000 1.023 125 L CA -0.112 54.755 54.840 0.045 0.000 0.812 125 L CB 1.099 43.183 42.059 0.041 0.000 1.223 125 L HN 0.826 nan 8.230 nan 0.000 0.421 126 R N 3.547 124.078 120.500 0.051 0.000 2.668 126 R HA 0.983 5.316 4.340 -0.012 0.000 0.279 126 R C -0.752 175.587 176.300 0.065 0.000 0.976 126 R CA -0.654 55.485 56.100 0.065 0.000 0.978 126 R CB 1.742 32.087 30.300 0.076 0.000 1.133 126 R HN 0.785 nan 8.270 nan 0.000 0.484 127 G N 0.074 108.917 108.800 0.071 0.000 2.633 127 G HA2 0.426 4.379 3.960 -0.012 0.000 0.299 127 G HA3 0.426 4.379 3.960 -0.012 0.000 0.299 127 G C -1.219 173.725 174.900 0.072 0.000 1.501 127 G CA -0.616 44.530 45.100 0.076 0.000 0.887 127 G HN 0.741 nan 8.290 nan 0.000 0.561 128 G N -0.402 108.449 108.800 0.085 0.000 2.353 128 G HA2 0.639 4.592 3.960 -0.012 0.000 0.284 128 G HA3 0.639 4.592 3.960 -0.012 0.000 0.284 128 G C 0.795 175.715 174.900 0.034 0.000 1.172 128 G CA 0.678 45.822 45.100 0.073 0.000 0.854 128 G HN 1.466 nan 8.290 nan 0.000 0.485 129 A N 2.348 125.151 122.820 -0.028 0.000 2.055 129 A HA 0.456 4.769 4.320 -0.012 0.000 0.205 129 A C 0.103 177.429 177.584 -0.430 0.000 1.235 129 A CA 0.362 52.257 52.037 -0.237 0.000 0.822 129 A CB 0.294 19.092 19.000 -0.336 0.000 0.903 129 A HN 0.606 nan 8.150 nan 0.000 0.473 130 Y N 0.826 121.087 120.300 -0.066 0.000 2.350 130 Y HA 0.555 5.100 4.550 -0.009 0.000 0.338 130 Y C -0.333 175.521 175.900 -0.077 0.000 0.961 130 Y CA -0.983 57.063 58.100 -0.090 0.000 1.100 130 Y CB 1.624 40.044 38.460 -0.068 0.000 1.179 130 Y HN -0.083 nan 8.280 nan 0.000 0.454 131 K N 4.042 124.450 120.400 0.014 0.000 2.378 131 K HA 0.542 4.855 4.320 -0.012 0.000 0.252 131 K C -2.912 173.684 176.600 -0.006 0.000 0.931 131 K CA -2.116 54.169 56.287 -0.004 0.000 0.794 131 K CB 1.958 34.434 32.500 -0.041 0.000 1.181 131 K HN 0.348 nan 8.250 nan 0.000 0.425 132 P HA 0.355 nan 4.420 nan 0.000 0.279 132 P C -0.260 177.045 177.300 0.007 0.000 1.282 132 P CA -0.653 62.452 63.100 0.008 0.000 0.788 132 P CB 0.813 32.522 31.700 0.015 0.000 1.139 139 F N 3.864 123.818 119.950 0.007 0.000 2.421 139 F HA 0.456 4.975 4.527 -0.013 0.000 0.358 139 F C 1.372 177.178 175.800 0.011 0.000 1.115 139 F CA -0.406 57.599 58.000 0.008 0.000 1.160 139 F CB 1.175 40.180 39.000 0.009 0.000 1.123 139 F HN 0.604 nan 8.300 nan 0.000 0.508 140 Q N 4.764 124.237 119.800 -0.544 0.000 2.360 140 Q HA 0.300 4.633 4.340 -0.012 0.000 0.202 140 Q C 1.044 176.676 176.000 -0.613 0.000 0.915 140 Q CA 0.500 56.054 55.803 -0.414 0.000 0.943 140 Q CB -0.267 28.342 28.738 -0.216 0.000 1.064 140 Q HN 0.946 nan 8.270 nan 0.000 0.511 141 G N 0.813 108.796 108.800 -1.361 0.000 2.746 141 G HA2 -0.222 3.730 3.960 -0.012 0.000 0.685 141 G HA3 -0.222 3.730 3.960 -0.012 0.000 0.685 141 G C -0.004 174.543 174.900 -0.588 0.000 1.350 141 G CA -0.426 44.118 45.100 -0.926 0.000 0.837 141 G HN 0.216 nan 8.290 nan 0.000 0.564 142 L N 1.825 122.857 121.223 -0.317 0.000 2.567 142 L HA 0.353 4.686 4.340 -0.012 0.000 0.225 142 L C 2.289 178.932 176.870 -0.377 0.000 1.119 142 L CA 0.917 55.622 54.840 -0.225 0.000 0.871 142 L CB -0.989 41.024 42.059 -0.076 0.000 1.036 142 L HN 1.963 nan 8.230 nan 0.000 0.459 143 G N 1.264 109.675 108.800 -0.649 0.000 2.574 143 G HA2 -0.434 3.519 3.960 -0.012 0.000 0.286 143 G HA3 -0.434 3.519 3.960 -0.012 0.000 0.286 143 G C 0.703 175.184 174.900 -0.698 0.000 1.212 143 G CA 0.673 45.170 45.100 -1.005 0.000 0.979 143 G HN 0.375 nan 8.290 nan 0.000 0.557 144 E N 0.627 120.603 120.200 -0.373 0.000 2.160 144 E HA -0.161 4.182 4.350 -0.012 0.000 0.195 144 E C 2.961 179.270 176.600 -0.483 0.000 0.991 144 E CA 2.670 58.880 56.400 -0.318 0.000 0.810 144 E CB -0.400 29.244 29.700 -0.094 0.000 0.742 144 E HN 0.811 nan 8.360 nan 0.000 0.466 145 K N 0.330 120.468 120.400 -0.437 0.000 2.057 145 K HA -0.052 4.261 4.320 -0.012 0.000 0.206 145 K C 2.219 178.297 176.600 -0.871 0.000 1.050 145 K CA 1.420 57.348 56.287 -0.597 0.000 0.935 145 K CB -1.644 30.583 32.500 -0.455 0.000 0.715 145 K HN 0.358 nan 8.250 nan 0.000 0.439 146 G N 0.996 109.458 108.800 -0.564 0.000 2.440 146 G HA2 -0.181 3.772 3.960 -0.012 0.000 0.218 146 G HA3 -0.181 3.772 3.960 -0.012 0.000 0.218 146 G C 1.793 176.502 174.900 -0.318 0.000 1.154 146 G CA 1.052 45.950 45.100 -0.337 0.000 0.767 146 G HN 0.429 nan 8.290 nan 0.000 0.552 147 L N -0.054 120.890 121.223 -0.464 0.000 2.083 147 L HA -0.058 4.275 4.340 -0.012 0.000 0.209 147 L C 2.857 179.375 176.870 -0.587 0.000 1.083 147 L CA 1.219 55.742 54.840 -0.528 0.000 0.752 147 L CB -0.460 41.119 42.059 -0.800 0.000 0.899 147 L HN 0.287 nan 8.230 nan 0.000 0.433 148 E N -0.549 119.241 120.200 -0.685 0.000 2.058 148 E HA -0.234 4.108 4.350 -0.012 0.000 0.194 148 E C 2.210 178.778 176.600 -0.053 0.000 0.997 148 E CA 1.474 57.678 56.400 -0.326 0.000 0.801 148 E CB -0.122 29.386 29.700 -0.319 0.000 0.746 148 E HN 0.417 nan 8.360 nan 0.000 0.450 149 Y N 0.581 120.828 120.300 -0.088 0.000 2.181 149 Y HA -0.172 4.380 4.550 0.002 0.000 0.288 149 Y C 2.214 178.107 175.900 -0.011 0.000 1.146 149 Y CA 0.645 58.724 58.100 -0.034 0.000 1.164 149 Y CB -0.843 37.598 38.460 -0.033 0.000 0.982 149 Y HN 0.042 nan 8.280 nan 0.000 0.515 150 L N -0.619 120.679 121.223 0.124 0.000 2.012 150 L HA -0.248 4.084 4.340 -0.012 0.000 0.210 150 L C 2.681 179.610 176.870 0.098 0.000 1.073 150 L CA 1.610 56.504 54.840 0.090 0.000 0.748 150 L CB -0.387 41.700 42.059 0.047 0.000 0.891 150 L HN 0.044 nan 8.230 nan 0.000 0.431 151 R N 0.364 120.927 120.500 0.104 0.000 2.075 151 R HA -0.149 4.183 4.340 -0.012 0.000 0.232 151 R C 2.077 178.438 176.300 0.103 0.000 1.126 151 R CA 1.484 57.664 56.100 0.134 0.000 0.963 151 R CB -0.230 30.211 30.300 0.236 0.000 0.858 151 R HN 0.372 nan 8.270 nan 0.000 0.435 152 E N -0.551 119.716 120.200 0.112 0.000 2.031 152 E HA -0.173 4.170 4.350 -0.012 0.000 0.193 152 E C 1.936 178.579 176.600 0.071 0.000 0.994 152 E CA 1.355 57.808 56.400 0.088 0.000 0.800 152 E CB -0.239 29.533 29.700 0.120 0.000 0.752 152 E HN 0.455 nan 8.360 nan 0.000 0.447 153 A N 1.377 124.264 122.820 0.112 0.000 1.902 153 A HA -0.115 4.198 4.320 -0.012 0.000 0.217 153 A C 2.358 180.042 177.584 0.166 0.000 1.181 153 A CA 1.732 53.871 52.037 0.169 0.000 0.623 153 A CB -0.599 18.498 19.000 0.162 0.000 0.818 153 A HN 0.297 nan 8.150 nan 0.000 0.443 154 A N -0.107 122.771 122.820 0.096 0.000 1.898 154 A HA -0.138 4.175 4.320 -0.012 0.000 0.216 154 A C 1.795 179.374 177.584 -0.008 0.000 1.181 154 A CA 1.837 53.902 52.037 0.048 0.000 0.620 154 A CB -0.568 18.452 19.000 0.034 0.000 0.819 154 A HN 0.431 nan 8.150 nan 0.000 0.442 155 D N -0.399 119.995 120.400 -0.010 0.000 2.104 155 D HA -0.165 4.468 4.640 -0.012 0.000 0.194 155 D C 1.926 178.167 176.300 -0.097 0.000 0.994 155 D CA 1.715 55.687 54.000 -0.047 0.000 0.830 155 D CB -0.227 40.560 40.800 -0.023 0.000 0.959 155 D HN 0.604 nan 8.370 nan 0.000 0.452 156 K N -0.510 119.808 120.400 -0.136 0.000 2.026 156 K HA -0.158 4.155 4.320 -0.012 0.000 0.208 156 K C 1.322 177.651 176.600 -0.452 0.000 1.048 156 K CA 1.165 57.251 56.287 -0.336 0.000 0.929 156 K CB -0.151 32.067 32.500 -0.469 0.000 0.713 156 K HN 0.171 nan 8.250 nan 0.000 0.439 157 Y N -0.135 120.133 120.300 -0.054 0.000 2.468 157 Y HA 0.276 4.811 4.550 -0.025 0.000 0.268 157 Y C 0.773 176.629 175.900 -0.073 0.000 1.177 157 Y CA 0.185 58.254 58.100 -0.051 0.000 1.265 157 Y CB 0.905 39.350 38.460 -0.025 0.000 1.103 157 Y HN 0.334 nan 8.280 nan 0.000 0.522 158 G N 1.100 109.884 108.800 -0.026 0.000 2.298 158 G HA2 -0.281 3.672 3.960 -0.012 0.000 0.287 158 G HA3 -0.281 3.672 3.960 -0.012 0.000 0.287 158 G C -0.218 174.564 174.900 -0.197 0.000 1.075 158 G CA 0.147 45.180 45.100 -0.112 0.000 0.960 158 G HN 0.282 nan 8.290 nan 0.000 0.502 159 M N -1.378 118.095 119.600 -0.211 0.000 2.761 159 M HA 0.704 5.176 4.480 -0.012 0.000 0.305 159 M C -0.276 175.771 176.300 -0.422 0.000 1.235 159 M CA -1.106 54.050 55.300 -0.242 0.000 0.850 159 M CB 1.582 34.155 32.600 -0.046 0.000 1.744 159 M HN 0.090 nan 8.290 nan 0.000 0.480 160 Y N -0.292 120.024 120.300 0.028 0.000 2.420 160 Y HA 0.576 5.121 4.550 -0.008 0.000 0.334 160 Y C -0.206 175.713 175.900 0.032 0.000 1.094 160 Y CA -0.976 57.139 58.100 0.025 0.000 1.126 160 Y CB 1.142 39.608 38.460 0.011 0.000 1.217 160 Y HN 0.220 nan 8.280 nan 0.000 0.462 161 V N 3.616 123.645 119.914 0.190 0.000 2.427 161 V HA 0.424 4.536 4.120 -0.012 0.000 0.286 161 V C -0.646 175.513 176.094 0.109 0.000 1.034 161 V CA -0.853 61.522 62.300 0.125 0.000 0.893 161 V CB 1.558 33.447 31.823 0.110 0.000 0.982 161 V HN 0.569 nan 8.190 nan 0.000 0.452 162 V N 4.973 124.941 119.914 0.088 0.000 2.417 162 V HA 0.828 4.941 4.120 -0.012 0.000 0.291 162 V C -0.246 175.889 176.094 0.067 0.000 1.024 162 V CA 0.335 62.677 62.300 0.070 0.000 0.861 162 V CB 1.963 33.823 31.823 0.062 0.000 0.985 162 V HN 1.030 nan 8.190 nan 0.000 0.436 163 T N 4.609 119.200 114.554 0.062 0.000 2.894 163 T HA 0.393 4.736 4.350 -0.012 0.000 0.309 163 T C -1.191 173.545 174.700 0.061 0.000 1.208 163 T CA -0.461 61.678 62.100 0.066 0.000 1.016 163 T CB 1.772 70.682 68.868 0.070 0.000 1.192 163 T HN 0.946 nan 8.240 nan 0.000 0.491 164 E N 1.753 121.994 120.200 0.068 0.000 2.249 164 E HA 0.661 5.004 4.350 -0.012 0.000 0.280 164 E C -0.677 175.957 176.600 0.056 0.000 1.016 164 E CA -0.765 55.667 56.400 0.054 0.000 0.830 164 E CB 1.106 30.834 29.700 0.048 0.000 1.081 164 E HN 0.701 nan 8.360 nan 0.000 0.395 165 A N 5.345 128.175 122.820 0.017 0.000 2.274 165 A HA 0.277 4.589 4.320 -0.012 0.000 0.309 165 A C 0.638 178.203 177.584 -0.031 0.000 1.226 165 A CA -0.508 51.513 52.037 -0.027 0.000 0.853 165 A CB 0.515 19.486 19.000 -0.049 0.000 1.146 165 A HN 0.893 nan 8.150 nan 0.000 0.518 166 L N 2.127 123.311 121.223 -0.065 0.000 2.270 166 L HA 0.222 4.555 4.340 -0.012 0.000 0.210 166 L C 1.305 178.144 176.870 -0.051 0.000 1.104 166 L CA 1.109 55.922 54.840 -0.046 0.000 0.804 166 L CB -0.073 41.957 42.059 -0.049 0.000 0.937 166 L HN 0.845 nan 8.230 nan 0.000 0.450 167 G N -2.695 106.056 108.800 -0.081 0.000 2.600 167 G HA2 0.353 4.306 3.960 -0.012 0.000 0.293 167 G HA3 0.353 4.306 3.960 -0.012 0.000 0.293 167 G C 0.254 175.116 174.900 -0.064 0.000 1.408 167 G CA 0.215 45.279 45.100 -0.060 0.000 0.782 167 G HN -0.129 nan 8.290 nan 0.000 0.482 168 E N -0.227 119.951 120.200 -0.036 0.000 2.209 168 E HA -0.165 4.178 4.350 -0.012 0.000 0.196 168 E C 1.822 178.402 176.600 -0.034 0.000 0.993 168 E CA 2.281 58.670 56.400 -0.018 0.000 0.819 168 E CB -0.669 29.026 29.700 -0.007 0.000 0.745 168 E HN 0.655 nan 8.360 nan 0.000 0.477 169 D N 0.774 121.134 120.400 -0.067 0.000 2.194 169 D HA -0.146 4.487 4.640 -0.012 0.000 0.204 169 D C 1.384 177.597 176.300 -0.146 0.000 0.964 169 D CA 1.268 55.218 54.000 -0.083 0.000 0.846 169 D CB -0.416 40.336 40.800 -0.079 0.000 0.962 169 D HN 0.646 nan 8.370 nan 0.000 0.490 170 D N 0.141 120.392 120.400 -0.249 0.000 2.349 170 D HA -0.040 4.593 4.640 -0.012 0.000 0.214 170 D C 2.068 178.232 176.300 -0.227 0.000 1.063 170 D CA -0.315 53.444 54.000 -0.401 0.000 0.847 170 D CB 0.046 40.225 40.800 -1.036 0.000 0.933 170 D HN 0.112 nan 8.370 nan 0.000 0.513 171 L N 1.754 122.895 121.223 -0.137 0.000 2.046 171 L HA -0.010 4.323 4.340 -0.012 0.000 0.208 171 L C -0.815 175.950 176.870 -0.176 0.000 1.077 171 L CA 1.909 56.682 54.840 -0.112 0.000 0.747 171 L CB -1.138 40.910 42.059 -0.019 0.000 0.896 171 L HN -0.086 nan 8.230 nan 0.000 0.432 172 P HA -0.145 nan 4.420 nan 0.000 0.217 172 P C 1.317 178.579 177.300 -0.064 0.000 1.150 172 P CA 1.377 64.442 63.100 -0.058 0.000 0.832 172 P CB -0.046 31.691 31.700 0.063 0.000 0.787 173 K N -0.412 119.994 120.400 0.010 0.000 2.025 173 K HA -0.035 4.278 4.320 -0.012 0.000 0.207 173 K C 2.085 178.797 176.600 0.187 0.000 1.049 173 K CA 1.031 57.407 56.287 0.147 0.000 0.933 173 K CB -1.330 31.308 32.500 0.231 0.000 0.714 173 K HN 0.055 nan 8.250 nan 0.000 0.438 174 V N 1.970 121.937 119.914 0.087 0.000 2.282 174 V HA -0.289 3.823 4.120 -0.012 0.000 0.249 174 V C 2.531 178.610 176.094 -0.025 0.000 1.057 174 V CA 2.193 64.533 62.300 0.067 0.000 1.032 174 V CB -0.853 30.972 31.823 0.002 0.000 0.645 174 V HN 0.340 nan 8.190 nan 0.000 0.447 175 A N -0.946 121.744 122.820 -0.218 0.000 1.969 175 A HA -0.240 4.072 4.320 -0.012 0.000 0.218 175 A C 2.286 179.762 177.584 -0.181 0.000 1.169 175 A CA 1.760 53.585 52.037 -0.354 0.000 0.635 175 A CB -0.483 17.907 19.000 -1.017 0.000 0.810 175 A HN 0.624 nan 8.150 nan 0.000 0.445 176 E N -1.506 118.610 120.200 -0.139 0.000 2.085 176 E HA -0.218 4.124 4.350 -0.012 0.000 0.194 176 E C 1.437 177.898 176.600 -0.230 0.000 0.994 176 E CA 1.566 57.847 56.400 -0.199 0.000 0.801 176 E CB -0.149 29.373 29.700 -0.296 0.000 0.743 176 E HN 0.784 nan 8.360 nan 0.000 0.453 177 Y N -0.657 119.628 120.300 -0.024 0.000 2.509 177 Y HA 0.326 4.868 4.550 -0.013 0.000 0.270 177 Y C 0.715 176.619 175.900 0.007 0.000 1.103 177 Y CA 0.230 58.328 58.100 -0.004 0.000 1.278 177 Y CB 0.545 39.005 38.460 -0.000 0.000 1.087 177 Y HN -0.016 nan 8.280 nan 0.000 0.542 178 A N 0.059 122.960 122.820 0.135 0.000 2.295 178 A HA 0.267 4.580 4.320 -0.012 0.000 0.318 178 A C 0.462 178.088 177.584 0.070 0.000 1.134 178 A CA -0.397 51.697 52.037 0.096 0.000 0.827 178 A CB 0.465 19.505 19.000 0.066 0.000 1.136 178 A HN 0.253 nan 8.150 nan 0.000 0.493 179 D N 0.309 120.764 120.400 0.092 0.000 2.240 179 D HA 0.107 4.739 4.640 -0.012 0.000 0.206 179 D C 0.027 176.348 176.300 0.034 0.000 0.963 179 D CA 1.429 55.478 54.000 0.082 0.000 0.863 179 D CB 0.260 41.158 40.800 0.163 0.000 0.973 179 D HN 0.504 nan 8.370 nan 0.000 0.501 180 I N 1.375 121.968 120.570 0.037 0.000 2.466 180 I HA 0.265 4.428 4.170 -0.012 0.000 0.289 180 I C -0.470 175.659 176.117 0.020 0.000 1.026 180 I CA -0.653 60.657 61.300 0.017 0.000 1.078 180 I CB 2.773 40.782 38.000 0.014 0.000 1.249 180 I HN -0.326 nan 8.210 nan 0.000 0.429 181 I N 5.717 126.292 120.570 0.008 0.000 2.312 181 I HA 0.224 4.387 4.170 -0.012 0.000 0.291 181 I C 0.151 176.278 176.117 0.016 0.000 1.031 181 I CA -0.210 61.091 61.300 0.002 0.000 1.293 181 I CB 1.052 39.041 38.000 -0.019 0.000 1.403 181 I HN 0.601 nan 8.210 nan 0.000 0.484 182 Q N 6.497 126.312 119.800 0.025 0.000 2.243 182 Q HA 0.445 4.778 4.340 -0.012 0.000 0.252 182 Q C -1.159 174.858 176.000 0.028 0.000 0.909 182 Q CA -0.660 55.162 55.803 0.032 0.000 0.922 182 Q CB 1.364 30.126 28.738 0.040 0.000 1.215 182 Q HN 0.479 nan 8.270 nan 0.000 0.427 183 I N 3.531 124.121 120.570 0.034 0.000 2.382 183 I HA 0.375 4.537 4.170 -0.012 0.000 0.286 183 I C 0.575 176.715 176.117 0.038 0.000 1.002 183 I CA -0.306 61.014 61.300 0.033 0.000 1.135 183 I CB 0.760 38.782 38.000 0.038 0.000 1.288 183 I HN 0.726 nan 8.210 nan 0.000 0.448 184 G N 3.524 112.339 108.800 0.026 0.000 2.562 184 G HA2 0.447 4.400 3.960 -0.012 0.000 0.275 184 G HA3 0.447 4.400 3.960 -0.012 0.000 0.275 184 G C 0.910 175.819 174.900 0.016 0.000 1.196 184 G CA 0.077 45.187 45.100 0.017 0.000 0.908 184 G HN 0.716 nan 8.290 nan 0.000 0.524 185 A N 0.405 123.230 122.820 0.008 0.000 1.940 185 A HA -0.104 4.209 4.320 -0.012 0.000 0.219 185 A C 2.485 180.065 177.584 -0.006 0.000 1.176 185 A CA 1.428 53.464 52.037 -0.001 0.000 0.631 185 A CB -0.356 18.669 19.000 0.041 0.000 0.814 185 A HN 0.546 nan 8.150 nan 0.000 0.446 186 R N -0.008 120.507 120.500 0.026 0.000 2.154 186 R HA -0.120 4.213 4.340 -0.012 0.000 0.248 186 R C 0.507 176.811 176.300 0.007 0.000 1.155 186 R CA 1.460 57.574 56.100 0.023 0.000 0.979 186 R CB -0.532 29.791 30.300 0.037 0.000 0.869 186 R HN 0.567 nan 8.270 nan 0.000 0.452 187 N N -0.192 118.517 118.700 0.014 0.000 2.214 187 N HA 0.106 4.839 4.740 -0.012 0.000 0.214 187 N C 1.135 176.669 175.510 0.040 0.000 1.132 187 N CA 0.385 53.450 53.050 0.025 0.000 0.856 187 N CB 0.722 39.224 38.487 0.026 0.000 1.020 187 N HN 0.101 nan 8.380 nan 0.000 0.509 188 A N 1.111 123.945 122.820 0.024 0.000 1.954 188 A HA -0.216 4.097 4.320 -0.012 0.000 0.222 188 A C 1.406 179.041 177.584 0.085 0.000 1.199 188 A CA 1.583 53.645 52.037 0.042 0.000 0.657 188 A CB -0.203 18.786 19.000 -0.020 0.000 0.823 188 A HN 0.387 nan 8.150 nan 0.000 0.463 189 Q N -0.924 118.922 119.800 0.078 0.000 2.324 189 Q HA 0.181 4.513 4.340 -0.012 0.000 0.373 189 Q C -0.735 175.349 176.000 0.140 0.000 0.909 189 Q CA -0.369 55.516 55.803 0.137 0.000 1.135 189 Q CB 0.232 29.030 28.738 0.099 0.000 1.313 189 Q HN 0.454 nan 8.270 nan 0.000 0.417 190 N N 0.957 119.736 118.700 0.130 0.000 2.699 190 N HA 0.053 4.786 4.740 -0.012 0.000 0.232 190 N C -0.175 175.420 175.510 0.143 0.000 1.027 190 N CA -0.400 52.719 53.050 0.114 0.000 0.920 190 N CB 0.281 38.805 38.487 0.062 0.000 1.148 190 N HN 0.287 nan 8.380 nan 0.000 0.509 191 F N 3.879 123.833 119.950 0.007 0.000 2.325 191 F HA 0.056 4.576 4.527 -0.011 0.000 0.299 191 F C 2.091 177.853 175.800 -0.063 0.000 1.090 191 F CA 1.512 59.482 58.000 -0.051 0.000 1.392 191 F CB 0.103 38.938 39.000 -0.275 0.000 1.053 191 F HN 0.406 nan 8.300 nan 0.000 0.521 192 R N 0.981 121.456 120.500 -0.041 0.000 2.073 192 R HA 0.003 4.336 4.340 -0.012 0.000 0.229 192 R C 1.951 178.148 176.300 -0.172 0.000 1.120 192 R CA 1.425 57.425 56.100 -0.167 0.000 0.967 192 R CB -1.733 28.591 30.300 0.040 0.000 0.862 192 R HN 0.491 nan 8.270 nan 0.000 0.436 193 L N 0.650 121.829 121.223 -0.072 0.000 2.046 193 L HA -0.014 4.319 4.340 -0.012 0.000 0.208 193 L C 2.341 179.176 176.870 -0.059 0.000 1.077 193 L CA 1.739 56.554 54.840 -0.042 0.000 0.747 193 L CB -0.443 41.613 42.059 -0.005 0.000 0.896 193 L HN 0.393 nan 8.230 nan 0.000 0.432 194 L N -0.584 120.589 121.223 -0.083 0.000 2.017 194 L HA -0.213 4.120 4.340 -0.012 0.000 0.208 194 L C 2.751 179.543 176.870 -0.129 0.000 1.073 194 L CA 1.624 56.424 54.840 -0.066 0.000 0.745 194 L CB -0.894 41.170 42.059 0.008 0.000 0.894 194 L HN 0.526 nan 8.230 nan 0.000 0.432 195 S N -0.659 114.862 115.700 -0.300 0.000 2.356 195 S HA -0.212 4.251 4.470 -0.012 0.000 0.223 195 S C 2.169 176.671 174.600 -0.164 0.000 1.032 195 S CA 1.335 59.356 58.200 -0.299 0.000 1.005 195 S CB -0.461 62.417 63.200 -0.538 0.000 0.867 195 S HN 0.202 nan 8.310 nan 0.000 0.449 196 K N 1.599 121.917 120.400 -0.136 0.000 2.097 196 K HA 0.211 4.524 4.320 -0.012 0.000 0.206 196 K C 2.690 179.315 176.600 0.043 0.000 1.049 196 K CA 1.051 57.298 56.287 -0.065 0.000 0.933 196 K CB -1.520 30.968 32.500 -0.022 0.000 0.717 196 K HN 0.684 nan 8.250 nan 0.000 0.442 197 A N 0.748 123.610 122.820 0.070 0.000 1.902 197 A HA 0.003 4.316 4.320 -0.012 0.000 0.217 197 A C 2.578 180.251 177.584 0.149 0.000 1.181 197 A CA 1.867 53.995 52.037 0.151 0.000 0.623 197 A CB -1.314 17.724 19.000 0.063 0.000 0.818 197 A HN 0.510 nan 8.150 nan 0.000 0.443 198 G N -0.081 108.746 108.800 0.044 0.000 2.448 198 G HA2 -0.166 3.787 3.960 -0.012 0.000 0.219 198 G HA3 -0.166 3.787 3.960 -0.012 0.000 0.219 198 G C 1.866 176.772 174.900 0.011 0.000 1.127 198 G CA 1.619 46.733 45.100 0.023 0.000 0.766 198 G HN 0.879 nan 8.290 nan 0.000 0.552 199 S N -0.260 115.412 115.700 -0.047 0.000 2.447 199 S HA -0.089 4.374 4.470 -0.012 0.000 0.233 199 S C 1.944 176.440 174.600 -0.173 0.000 1.006 199 S CA 0.748 58.863 58.200 -0.142 0.000 0.957 199 S CB -0.582 62.470 63.200 -0.246 0.000 0.773 199 S HN 0.432 nan 8.310 nan 0.000 0.507 200 Y N 2.293 122.579 120.300 -0.023 0.000 2.616 200 Y HA 0.164 4.708 4.550 -0.011 0.000 0.296 200 Y C 1.508 177.400 175.900 -0.014 0.000 1.154 200 Y CA 0.274 58.364 58.100 -0.017 0.000 1.325 200 Y CB -0.701 37.751 38.460 -0.013 0.000 1.007 200 Y HN 0.415 nan 8.280 nan 0.000 0.542 201 N N 0.775 119.533 118.700 0.096 0.000 2.721 201 N HA -0.244 4.488 4.740 -0.012 0.000 0.249 201 N C -0.701 174.842 175.510 0.056 0.000 1.072 201 N CA 0.389 53.471 53.050 0.053 0.000 0.710 201 N CB -0.721 37.782 38.487 0.028 0.000 0.993 201 N HN 0.396 nan 8.380 nan 0.000 0.547 202 K N 0.205 120.648 120.400 0.073 0.000 2.185 202 K HA 0.496 4.809 4.320 -0.012 0.000 0.240 202 K C -2.490 174.121 176.600 0.019 0.000 0.983 202 K CA -1.722 54.588 56.287 0.038 0.000 0.873 202 K CB 1.035 33.559 32.500 0.038 0.000 1.118 202 K HN -0.026 nan 8.250 nan 0.000 0.441 203 P HA 0.012 nan 4.420 nan 0.000 0.268 203 P C -1.017 176.280 177.300 -0.004 0.000 1.205 203 P CA -0.190 62.900 63.100 -0.016 0.000 0.771 203 P CB 0.538 32.213 31.700 -0.041 0.000 0.858 204 V N 4.452 124.364 119.914 -0.005 0.000 2.495 204 V HA 0.360 4.473 4.120 -0.012 0.000 0.298 204 V C 0.053 176.148 176.094 0.001 0.000 1.031 204 V CA -0.708 61.594 62.300 0.004 0.000 0.871 204 V CB 1.762 33.590 31.823 0.008 0.000 0.988 204 V HN 0.421 nan 8.190 nan 0.000 0.432 205 L N 5.484 126.717 121.223 0.017 0.000 2.280 205 L HA 0.618 4.951 4.340 -0.012 0.000 0.287 205 L C -1.059 175.844 176.870 0.055 0.000 1.023 205 L CA -0.666 54.193 54.840 0.031 0.000 0.819 205 L CB 1.270 43.350 42.059 0.036 0.000 1.212 205 L HN 0.606 nan 8.230 nan 0.000 0.420 206 L N 5.915 127.188 121.223 0.083 0.000 2.280 206 L HA 0.425 4.757 4.340 -0.012 0.000 0.287 206 L C -0.572 176.446 176.870 0.246 0.000 1.023 206 L CA -0.151 54.776 54.840 0.145 0.000 0.819 206 L CB 1.051 43.184 42.059 0.125 0.000 1.212 206 L HN 0.484 nan 8.230 nan 0.000 0.420 207 K N 4.714 125.201 120.400 0.144 0.000 2.205 207 K HA 0.327 4.640 4.320 -0.012 0.000 0.279 207 K C -0.170 176.363 176.600 -0.113 0.000 1.027 207 K CA -0.682 55.631 56.287 0.043 0.000 0.932 207 K CB 1.217 33.721 32.500 0.007 0.000 1.032 207 K HN 0.545 nan 8.250 nan 0.000 0.466 208 R N 1.324 121.481 120.500 -0.572 0.000 2.537 208 R HA 0.031 4.364 4.340 -0.012 0.000 0.280 208 R C 0.095 176.174 176.300 -0.367 0.000 1.058 208 R CA -0.036 55.478 56.100 -0.976 0.000 1.057 208 R CB 0.412 29.886 30.300 -1.376 0.000 0.973 208 R HN 0.824 nan 8.270 nan 0.000 0.438 209 G N 3.458 112.101 108.800 -0.261 0.000 2.441 209 G HA2 0.018 3.971 3.960 -0.012 0.000 0.243 209 G HA3 0.018 3.971 3.960 -0.012 0.000 0.243 209 G C 0.568 175.351 174.900 -0.195 0.000 1.281 209 G CA -0.599 44.374 45.100 -0.211 0.000 0.854 209 G HN 0.780 nan 8.290 nan 0.000 0.560 210 F N 1.363 121.265 119.950 -0.080 0.000 2.546 210 F HA 0.051 4.571 4.527 -0.012 0.000 0.298 210 F C 1.884 177.655 175.800 -0.048 0.000 1.120 210 F CA 0.539 58.498 58.000 -0.068 0.000 1.456 210 F CB -0.132 38.840 39.000 -0.046 0.000 1.088 210 F HN 0.324 nan 8.300 nan 0.000 0.572 211 M N -0.736 118.650 119.600 -0.357 0.000 2.356 211 M HA 0.374 4.847 4.480 -0.012 0.000 0.262 211 M C -1.067 175.157 176.300 -0.127 0.000 1.097 211 M CA 0.260 55.429 55.300 -0.219 0.000 0.991 211 M CB -1.168 31.194 32.600 -0.396 0.000 1.450 211 M HN -0.049 nan 8.290 nan 0.000 0.495 212 N N 2.555 121.184 118.700 -0.119 0.000 2.405 212 N HA 0.386 5.119 4.740 -0.012 0.000 0.299 212 N C -0.292 175.202 175.510 -0.026 0.000 1.075 212 N CA 0.143 53.153 53.050 -0.067 0.000 0.884 212 N CB 1.906 40.350 38.487 -0.072 0.000 1.194 212 N HN 0.357 nan 8.380 nan 0.000 0.491 213 T N -1.277 113.284 114.554 0.010 0.000 2.802 213 T HA 0.243 4.586 4.350 -0.012 0.000 0.305 213 T C 1.962 176.705 174.700 0.071 0.000 1.053 213 T CA -0.414 61.708 62.100 0.037 0.000 1.058 213 T CB 0.444 69.339 68.868 0.045 0.000 0.988 213 T HN 0.377 nan 8.240 nan 0.000 0.539 214 I N 0.432 121.053 120.570 0.085 0.000 2.208 214 I HA -0.158 4.005 4.170 -0.012 0.000 0.245 214 I C 2.878 179.042 176.117 0.078 0.000 1.097 214 I CA 1.868 63.244 61.300 0.127 0.000 1.363 214 I CB -0.484 37.576 38.000 0.101 0.000 1.051 214 I HN 0.896 nan 8.210 nan 0.000 0.413 215 E N 1.253 121.499 120.200 0.078 0.000 2.077 215 E HA -0.267 4.075 4.350 -0.012 0.000 0.193 215 E C 2.012 178.636 176.600 0.042 0.000 0.989 215 E CA 1.522 57.981 56.400 0.099 0.000 0.800 215 E CB 0.035 29.824 29.700 0.148 0.000 0.746 215 E HN 0.515 nan 8.360 nan 0.000 0.452 216 E N -0.226 120.005 120.200 0.053 0.000 2.077 216 E HA -0.186 4.157 4.350 -0.012 0.000 0.193 216 E C 1.876 178.501 176.600 0.040 0.000 0.989 216 E CA 1.039 57.461 56.400 0.036 0.000 0.800 216 E CB -0.271 29.453 29.700 0.040 0.000 0.746 216 E HN 0.278 nan 8.360 nan 0.000 0.452 217 F N 1.567 121.446 119.950 -0.117 0.000 2.095 217 F HA -0.164 4.356 4.527 -0.012 0.000 0.298 217 F C 1.825 177.491 175.800 -0.223 0.000 1.104 217 F CA 1.347 59.263 58.000 -0.139 0.000 1.232 217 F CB -0.437 38.498 39.000 -0.109 0.000 0.987 217 F HN -0.066 nan 8.300 nan 0.000 0.475 218 L N -0.572 120.417 121.223 -0.391 0.000 2.141 218 L HA -0.190 4.143 4.340 -0.012 0.000 0.209 218 L C 2.408 178.918 176.870 -0.599 0.000 1.094 218 L CA 0.676 55.080 54.840 -0.726 0.000 0.763 218 L CB -0.752 40.642 42.059 -1.107 0.000 0.908 218 L HN 0.247 nan 8.230 nan 0.000 0.437 219 L N -0.686 120.302 121.223 -0.392 0.000 2.056 219 L HA -0.154 4.179 4.340 -0.012 0.000 0.207 219 L C 2.579 179.012 176.870 -0.728 0.000 1.078 219 L CA 1.688 56.287 54.840 -0.401 0.000 0.749 219 L CB -0.530 41.388 42.059 -0.235 0.000 0.901 219 L HN 0.055 nan 8.230 nan 0.000 0.433 220 S N -0.077 115.345 115.700 -0.464 0.000 2.359 220 S HA -0.218 4.245 4.470 -0.012 0.000 0.224 220 S C 2.116 176.573 174.600 -0.238 0.000 1.035 220 S CA 1.274 59.298 58.200 -0.292 0.000 1.018 220 S CB -0.689 62.507 63.200 -0.007 0.000 0.876 220 S HN 0.692 nan 8.310 nan 0.000 0.448 221 A N 1.275 123.915 122.820 -0.301 0.000 1.908 221 A HA -0.197 4.116 4.320 -0.012 0.000 0.218 221 A C 2.011 179.467 177.584 -0.214 0.000 1.181 221 A CA 2.064 53.933 52.037 -0.281 0.000 0.627 221 A CB -0.754 17.983 19.000 -0.439 0.000 0.818 221 A HN 0.486 nan 8.150 nan 0.000 0.445 222 E N -0.931 119.111 120.200 -0.263 0.000 2.118 222 E HA -0.212 4.131 4.350 -0.012 0.000 0.195 222 E C 1.652 178.265 176.600 0.023 0.000 0.992 222 E CA 1.668 57.989 56.400 -0.132 0.000 0.804 222 E CB -0.404 29.227 29.700 -0.116 0.000 0.741 222 E HN 0.711 nan 8.360 nan 0.000 0.458 223 Y N 0.086 120.395 120.300 0.014 0.000 2.242 223 Y HA -0.090 4.452 4.550 -0.012 0.000 0.291 223 Y C 2.142 177.991 175.900 -0.086 0.000 1.137 223 Y CA 0.693 58.803 58.100 0.016 0.000 1.181 223 Y CB -0.669 37.839 38.460 0.079 0.000 0.989 223 Y HN 0.113 nan 8.280 nan 0.000 0.527 224 I N -0.197 120.410 120.570 0.062 0.000 2.142 224 I HA -0.321 3.842 4.170 -0.012 0.000 0.240 224 I C 2.613 178.725 176.117 -0.008 0.000 1.078 224 I CA 1.381 62.678 61.300 -0.005 0.000 1.343 224 I CB -0.782 37.203 38.000 -0.024 0.000 1.046 224 I HN 0.136 nan 8.210 nan 0.000 0.405 225 A N 1.047 123.860 122.820 -0.011 0.000 1.978 225 A HA -0.234 4.079 4.320 -0.012 0.000 0.220 225 A C 1.998 179.588 177.584 0.011 0.000 1.170 225 A CA 1.962 53.995 52.037 -0.006 0.000 0.636 225 A CB -0.772 18.215 19.000 -0.021 0.000 0.810 225 A HN 0.448 nan 8.150 nan 0.000 0.448 226 N N 0.603 119.323 118.700 0.034 0.000 2.258 226 N HA -0.115 4.618 4.740 -0.012 0.000 0.187 226 N C 1.720 177.235 175.510 0.008 0.000 1.012 226 N CA 1.422 54.496 53.050 0.040 0.000 0.870 226 N CB -0.542 38.005 38.487 0.101 0.000 0.977 226 N HN 0.457 nan 8.380 nan 0.000 0.434 227 S N -0.587 115.104 115.700 -0.015 0.000 2.440 227 S HA -0.059 4.403 4.470 -0.012 0.000 0.240 227 S C 1.624 176.215 174.600 -0.014 0.000 1.014 227 S CA 1.185 59.367 58.200 -0.031 0.000 0.980 227 S CB -0.378 62.799 63.200 -0.038 0.000 0.775 227 S HN 0.660 nan 8.310 nan 0.000 0.499 228 G N 1.198 109.999 108.800 0.002 0.000 2.175 228 G HA2 -0.243 3.710 3.960 -0.012 0.000 0.244 228 G HA3 -0.243 3.710 3.960 -0.012 0.000 0.244 228 G C -0.054 174.855 174.900 0.016 0.000 0.982 228 G CA 0.089 45.197 45.100 0.014 0.000 0.641 228 G HN 0.502 nan 8.290 nan 0.000 0.527 229 N N 0.378 119.083 118.700 0.008 0.000 2.469 229 N HA 0.558 5.290 4.740 -0.012 0.000 0.253 229 N C 0.572 176.085 175.510 0.006 0.000 0.970 229 N CA 0.472 53.528 53.050 0.009 0.000 0.940 229 N CB 1.412 39.902 38.487 0.006 0.000 1.128 229 N HN 0.037 nan 8.380 nan 0.000 0.503 230 T N 2.201 116.764 114.554 0.015 0.000 3.174 230 T HA 0.210 4.553 4.350 -0.012 0.000 0.269 230 T C 0.122 174.819 174.700 -0.005 0.000 1.017 230 T CA -0.077 62.030 62.100 0.011 0.000 0.899 230 T CB -0.188 68.712 68.868 0.052 0.000 1.077 230 T HN 0.385 nan 8.240 nan 0.000 0.552 231 K N 1.980 122.374 120.400 -0.010 0.000 2.715 231 K HA 0.300 4.613 4.320 -0.012 0.000 0.248 231 K C -0.599 175.978 176.600 -0.038 0.000 1.276 231 K CA 0.096 56.370 56.287 -0.023 0.000 1.209 231 K CB -0.234 32.255 32.500 -0.019 0.000 1.509 231 K HN 0.459 nan 8.250 nan 0.000 0.261 232 I N 1.994 122.528 120.570 -0.060 0.000 2.377 232 I HA 0.305 4.468 4.170 -0.012 0.000 0.293 232 I C -0.128 175.937 176.117 -0.087 0.000 0.987 232 I CA -0.830 60.424 61.300 -0.076 0.000 1.185 232 I CB 1.489 39.420 38.000 -0.115 0.000 1.341 232 I HN 0.121 nan 8.210 nan 0.000 0.455 233 I N 6.967 127.503 120.570 -0.057 0.000 2.362 233 I HA 0.342 4.505 4.170 -0.012 0.000 0.289 233 I C -0.341 175.771 176.117 -0.007 0.000 0.994 233 I CA -0.437 60.840 61.300 -0.039 0.000 1.158 233 I CB 1.064 39.052 38.000 -0.020 0.000 1.315 233 I HN 0.307 nan 8.210 nan 0.000 0.451 234 L N 5.624 126.843 121.223 -0.006 0.000 2.375 234 L HA 0.454 4.787 4.340 -0.012 0.000 0.271 234 L C -0.311 176.681 176.870 0.202 0.000 1.107 234 L CA -0.425 54.473 54.840 0.098 0.000 0.806 234 L CB 1.465 43.498 42.059 -0.043 0.000 1.146 234 L HN 0.624 nan 8.230 nan 0.000 0.447 235 C N 2.696 122.190 119.300 0.324 0.000 2.432 235 C HA 0.369 4.822 4.460 -0.012 0.000 0.334 235 C C -0.077 174.957 174.990 0.073 0.000 1.155 235 C CA -0.673 58.450 59.018 0.174 0.000 1.335 235 C CB 0.909 28.714 27.740 0.108 0.000 1.964 235 C HN 0.848 nan 8.230 nan 0.000 0.444 236 E N 3.603 123.837 120.200 0.057 0.000 2.316 236 E HA 0.415 4.758 4.350 -0.012 0.000 0.275 236 E C 0.596 177.185 176.600 -0.019 0.000 1.029 236 E CA 0.191 56.569 56.400 -0.037 0.000 0.871 236 E CB 0.468 30.182 29.700 0.023 0.000 1.022 236 E HN 0.730 nan 8.360 nan 0.000 0.418 237 R N 2.915 123.385 120.500 -0.050 0.000 2.569 237 R HA 0.472 4.805 4.340 -0.012 0.000 0.422 237 R C 0.229 176.538 176.300 0.016 0.000 0.980 237 R CA -0.190 55.916 56.100 0.011 0.000 1.164 237 R CB 0.075 30.397 30.300 0.037 0.000 1.520 237 R HN 0.667 nan 8.270 nan 0.000 0.567 238 G N 1.182 109.977 108.800 -0.008 0.000 2.699 238 G HA2 -0.068 3.884 3.960 -0.012 0.000 0.686 238 G HA3 -0.068 3.884 3.960 -0.012 0.000 0.686 238 G C -0.465 174.447 174.900 0.019 0.000 1.301 238 G CA -0.396 44.703 45.100 -0.000 0.000 0.816 238 G HN 0.497 nan 8.290 nan 0.000 0.595 239 I N -2.377 118.205 120.570 0.020 0.000 2.957 239 I HA 0.872 5.035 4.170 -0.012 0.000 0.310 239 I C 0.242 176.395 176.117 0.060 0.000 1.063 239 I CA -1.594 59.746 61.300 0.067 0.000 1.033 239 I CB 2.163 40.183 38.000 0.033 0.000 1.230 239 I HN 0.783 nan 8.210 nan 0.000 0.447 240 R N 2.270 122.857 120.500 0.146 0.000 2.298 240 R HA 0.542 4.875 4.340 -0.012 0.000 0.310 240 R C -0.467 175.855 176.300 0.036 0.000 1.068 240 R CA 0.240 56.390 56.100 0.083 0.000 0.957 240 R CB 0.742 31.169 30.300 0.211 0.000 1.003 240 R HN 1.001 nan 8.270 nan 0.000 0.454 241 T N 0.723 115.248 114.554 -0.048 0.000 2.716 241 T HA 0.266 4.609 4.350 -0.012 0.000 0.286 241 T C 0.751 175.385 174.700 -0.111 0.000 1.052 241 T CA -0.767 61.272 62.100 -0.103 0.000 1.024 241 T CB 0.448 69.122 68.868 -0.324 0.000 1.349 241 T HN 0.492 nan 8.240 nan 0.000 0.525 242 F N -0.498 119.461 119.950 0.016 0.000 2.699 242 F HA 0.358 4.878 4.527 -0.011 0.000 0.298 242 F C 0.714 176.517 175.800 0.004 0.000 1.154 242 F CA -0.272 57.734 58.000 0.010 0.000 1.457 242 F CB -0.677 38.330 39.000 0.011 0.000 1.106 242 F HN 0.507 nan 8.300 nan 0.000 0.585 243 E N 1.971 121.833 120.200 -0.563 0.000 2.166 243 E HA 0.113 4.456 4.350 -0.012 0.000 0.279 243 E C 0.507 177.029 176.600 -0.130 0.000 1.095 243 E CA -0.106 56.103 56.400 -0.317 0.000 0.888 243 E CB 0.486 29.954 29.700 -0.387 0.000 1.041 243 E HN 0.042 nan 8.360 nan 0.000 0.414 244 K N 3.470 123.846 120.400 -0.040 0.000 2.404 244 K HA 0.186 4.499 4.320 -0.012 0.000 0.194 244 K C 1.133 177.715 176.600 -0.029 0.000 1.023 244 K CA 0.663 56.933 56.287 -0.027 0.000 1.094 244 K CB 0.277 32.778 32.500 0.002 0.000 0.841 244 K HN 0.472 nan 8.250 nan 0.000 0.523 245 A N 1.357 124.159 122.820 -0.031 0.000 2.121 245 A HA -0.055 4.258 4.320 -0.012 0.000 0.218 245 A C 1.020 178.583 177.584 -0.035 0.000 1.154 245 A CA 1.232 53.253 52.037 -0.026 0.000 0.679 245 A CB -0.378 18.609 19.000 -0.021 0.000 0.795 245 A HN 0.355 nan 8.150 nan 0.000 0.458 246 T N -5.144 109.380 114.554 -0.050 0.000 2.906 246 T HA 0.539 4.881 4.350 -0.012 0.000 0.295 246 T C 0.463 175.127 174.700 -0.060 0.000 1.075 246 T CA -0.448 61.622 62.100 -0.050 0.000 1.005 246 T CB 1.920 70.755 68.868 -0.056 0.000 1.136 246 T HN 0.181 nan 8.240 nan 0.000 0.498 247 R N 0.860 121.327 120.500 -0.055 0.000 2.066 247 R HA 0.073 4.406 4.340 -0.012 0.000 0.232 247 R C 0.284 176.525 176.300 -0.097 0.000 1.131 247 R CA 1.145 57.202 56.100 -0.071 0.000 0.955 247 R CB 0.045 30.314 30.300 -0.051 0.000 0.851 247 R HN 0.682 nan 8.270 nan 0.000 0.432 248 N N -1.267 117.388 118.700 -0.075 0.000 2.509 248 N HA 0.174 4.907 4.740 -0.012 0.000 0.280 248 N C -1.484 173.988 175.510 -0.063 0.000 1.306 248 N CA -0.535 52.471 53.050 -0.073 0.000 0.782 248 N CB 2.164 40.624 38.487 -0.045 0.000 1.493 248 N HN -0.119 nan 8.380 nan 0.000 0.498 249 T N 1.388 115.903 114.554 -0.065 0.000 2.753 249 T HA 0.239 4.582 4.350 -0.012 0.000 0.297 249 T C 0.273 174.952 174.700 -0.036 0.000 0.981 249 T CA -0.430 61.630 62.100 -0.068 0.000 0.956 249 T CB 0.195 69.000 68.868 -0.104 0.000 0.936 249 T HN 0.230 nan 8.240 nan 0.000 0.463 250 L N 3.841 125.049 121.223 -0.025 0.000 2.499 250 L HA 0.195 4.528 4.340 -0.012 0.000 0.273 250 L C 0.289 177.154 176.870 -0.009 0.000 1.195 250 L CA 0.201 55.035 54.840 -0.010 0.000 0.882 250 L CB 0.343 42.401 42.059 -0.000 0.000 1.133 250 L HN 0.465 nan 8.230 nan 0.000 0.483 251 D N 4.420 124.818 120.400 -0.004 0.000 2.518 251 D HA 0.057 4.690 4.640 -0.012 0.000 0.230 251 D C 0.954 177.262 176.300 0.014 0.000 1.138 251 D CA -0.195 53.807 54.000 0.002 0.000 0.964 251 D CB 0.248 41.049 40.800 0.001 0.000 1.011 251 D HN 0.569 nan 8.370 nan 0.000 0.517 252 I N 2.371 122.949 120.570 0.014 0.000 2.493 252 I HA -0.161 4.001 4.170 -0.012 0.000 0.254 252 I C 2.082 178.214 176.117 0.025 0.000 1.160 252 I CA 1.207 62.519 61.300 0.021 0.000 1.445 252 I CB -0.158 37.851 38.000 0.016 0.000 1.086 252 I HN 0.390 nan 8.210 nan 0.000 0.433 253 S N 0.657 116.371 115.700 0.023 0.000 2.442 253 S HA -0.107 4.356 4.470 -0.012 0.000 0.236 253 S C 2.226 176.849 174.600 0.037 0.000 1.007 253 S CA 0.840 59.056 58.200 0.028 0.000 0.965 253 S CB -0.771 62.444 63.200 0.026 0.000 0.773 253 S HN 0.469 nan 8.310 nan 0.000 0.504 254 A N 1.352 124.197 122.820 0.043 0.000 1.972 254 A HA 0.104 4.417 4.320 -0.012 0.000 0.219 254 A C 2.328 179.954 177.584 0.069 0.000 1.169 254 A CA 1.462 53.536 52.037 0.062 0.000 0.635 254 A CB -1.029 18.012 19.000 0.069 0.000 0.810 254 A HN 0.474 nan 8.150 nan 0.000 0.446 255 V N 1.225 121.173 119.914 0.058 0.000 2.220 255 V HA -0.188 3.925 4.120 -0.012 0.000 0.246 255 V C 0.012 176.129 176.094 0.039 0.000 1.049 255 V CA 2.562 64.893 62.300 0.052 0.000 1.003 255 V CB -1.682 30.165 31.823 0.039 0.000 0.634 255 V HN 0.457 nan 8.190 nan 0.000 0.444 256 P HA -0.113 nan 4.420 nan 0.000 0.218 256 P C 1.840 179.162 177.300 0.038 0.000 1.149 256 P CA 1.528 64.644 63.100 0.026 0.000 0.817 256 P CB -0.039 31.673 31.700 0.020 0.000 0.785 257 I N -0.331 120.264 120.570 0.043 0.000 2.127 257 I HA -0.246 3.917 4.170 -0.012 0.000 0.241 257 I C 2.633 178.779 176.117 0.049 0.000 1.075 257 I CA 1.536 62.865 61.300 0.048 0.000 1.334 257 I CB -0.619 37.412 38.000 0.052 0.000 1.040 257 I HN -0.174 nan 8.210 nan 0.000 0.405 258 I N 0.171 120.769 120.570 0.047 0.000 2.226 258 I HA -0.278 3.884 4.170 -0.012 0.000 0.245 258 I C 2.713 178.850 176.117 0.034 0.000 1.100 258 I CA 1.293 62.608 61.300 0.024 0.000 1.374 258 I CB -0.409 37.608 38.000 0.028 0.000 1.057 258 I HN 0.148 nan 8.210 nan 0.000 0.413 259 R N 0.647 121.183 120.500 0.060 0.000 2.105 259 R HA -0.235 4.098 4.340 -0.012 0.000 0.239 259 R C 2.297 178.647 176.300 0.083 0.000 1.135 259 R CA 1.573 57.726 56.100 0.089 0.000 0.967 259 R CB -0.254 30.091 30.300 0.075 0.000 0.861 259 R HN 0.315 nan 8.270 nan 0.000 0.442 260 K N 0.535 120.975 120.400 0.067 0.000 2.044 260 K HA -0.100 4.213 4.320 -0.012 0.000 0.204 260 K C 1.786 178.436 176.600 0.082 0.000 1.049 260 K CA 1.094 57.424 56.287 0.071 0.000 0.945 260 K CB 0.262 32.798 32.500 0.059 0.000 0.724 260 K HN -0.042 nan 8.250 nan 0.000 0.440 261 E N 0.369 120.616 120.200 0.078 0.000 2.152 261 E HA -0.028 4.315 4.350 -0.012 0.000 0.192 261 E C 0.501 177.165 176.600 0.107 0.000 0.983 261 E CA 0.445 56.909 56.400 0.106 0.000 0.818 261 E CB 0.206 29.977 29.700 0.118 0.000 0.758 261 E HN 0.115 nan 8.360 nan 0.000 0.467 262 S N -0.797 114.923 115.700 0.033 0.000 2.600 262 S HA 0.262 4.724 4.470 -0.012 0.000 0.300 262 S C 0.338 174.933 174.600 -0.008 0.000 1.087 262 S CA -0.658 57.505 58.200 -0.061 0.000 0.965 262 S CB 0.787 63.855 63.200 -0.221 0.000 1.089 262 S HN 0.273 nan 8.310 nan 0.000 0.496 263 H N 2.148 121.225 119.070 0.013 0.000 2.539 263 H HA 0.475 5.024 4.556 -0.012 0.000 0.269 263 H C 0.102 175.397 175.328 -0.055 0.000 0.980 263 H CA -0.271 55.785 56.048 0.012 0.000 1.152 263 H CB -0.286 29.500 29.762 0.039 0.000 1.407 263 H HN 0.230 nan 8.280 nan 0.000 0.564 264 L N 2.197 123.220 121.223 -0.333 0.000 2.371 264 L HA 0.323 4.656 4.340 -0.012 0.000 0.272 264 L C -2.091 174.692 176.870 -0.145 0.000 1.124 264 L CA -2.367 52.318 54.840 -0.258 0.000 0.816 264 L CB 0.779 42.628 42.059 -0.349 0.000 1.129 264 L HN 0.100 nan 8.230 nan 0.000 0.448 265 P HA 0.124 nan 4.420 nan 0.000 0.268 265 P C -0.829 176.500 177.300 0.048 0.000 1.205 265 P CA -0.077 62.902 63.100 -0.203 0.000 0.771 265 P CB 0.772 32.332 31.700 -0.234 0.000 0.858 266 I N 3.420 124.180 120.570 0.317 0.000 2.439 266 I HA 0.296 4.459 4.170 -0.012 0.000 0.285 266 I C -1.209 175.017 176.117 0.182 0.000 1.021 266 I CA -0.735 60.690 61.300 0.208 0.000 1.091 266 I CB 0.522 38.623 38.000 0.167 0.000 1.242 266 I HN 0.143 nan 8.210 nan 0.000 0.439 267 L N 6.737 128.030 121.223 0.117 0.000 2.358 267 L HA 0.703 5.036 4.340 -0.012 0.000 0.268 267 L C -0.588 176.326 176.870 0.073 0.000 1.032 267 L CA -1.261 53.617 54.840 0.062 0.000 0.805 267 L CB 1.626 43.701 42.059 0.027 0.000 1.253 267 L HN 0.221 nan 8.230 nan 0.000 0.452 268 V N -0.071 119.877 119.914 0.056 0.000 2.555 268 V HA 0.228 4.341 4.120 -0.012 0.000 0.302 268 V C -0.690 175.443 176.094 0.064 0.000 1.038 268 V CA -0.520 61.820 62.300 0.066 0.000 0.887 268 V CB 1.932 33.803 31.823 0.080 0.000 0.991 268 V HN 0.647 nan 8.190 nan 0.000 0.434 269 D N 6.497 126.938 120.400 0.068 0.000 2.428 269 D HA 0.320 4.953 4.640 -0.012 0.000 0.221 269 D C -1.571 174.759 176.300 0.051 0.000 1.123 269 D CA -2.066 51.983 54.000 0.081 0.000 0.869 269 D CB 1.993 42.877 40.800 0.139 0.000 1.032 269 D HN 0.244 nan 8.370 nan 0.000 0.506 270 P HA 0.008 nan 4.420 nan 0.000 0.236 270 P C 0.914 178.196 177.300 -0.029 0.000 1.177 270 P CA 0.239 63.350 63.100 0.018 0.000 0.773 270 P CB 0.645 32.369 31.700 0.041 0.000 0.878 271 S N -0.105 115.533 115.700 -0.104 0.000 2.356 271 S HA -0.065 4.397 4.470 -0.012 0.000 0.219 271 S C 1.667 176.091 174.600 -0.293 0.000 1.036 271 S CA 1.014 59.066 58.200 -0.247 0.000 0.965 271 S CB -1.037 61.906 63.200 -0.428 0.000 0.864 271 S HN 0.395 nan 8.310 nan 0.000 0.471 272 H N 1.261 120.345 119.070 0.024 0.000 2.551 272 H HA 0.174 4.723 4.556 -0.013 0.000 0.266 272 H C 2.384 177.708 175.328 -0.007 0.000 0.964 272 H CA 0.845 56.898 56.048 0.008 0.000 1.180 272 H CB 0.090 29.861 29.762 0.015 0.000 1.408 272 H HN 0.382 nan 8.280 nan 0.000 0.563 273 S N -0.178 115.563 115.700 0.068 0.000 2.325 273 S HA -0.094 4.369 4.470 -0.012 0.000 0.213 273 S C 2.528 177.128 174.600 0.000 0.000 1.031 273 S CA 0.739 58.958 58.200 0.030 0.000 0.984 273 S CB -1.054 62.159 63.200 0.021 0.000 0.939 273 S HN 0.435 nan 8.310 nan 0.000 0.438 274 G N 1.196 109.991 108.800 -0.009 0.000 2.442 274 G HA2 0.233 4.186 3.960 -0.012 0.000 0.219 274 G HA3 0.233 4.186 3.960 -0.012 0.000 0.219 274 G C 1.300 176.187 174.900 -0.022 0.000 1.141 274 G CA 0.720 45.809 45.100 -0.019 0.000 0.763 274 G HN 1.624 nan 8.290 nan 0.000 0.554 275 G N -0.845 107.944 108.800 -0.019 0.000 2.179 275 G HA2 -0.290 3.663 3.960 -0.012 0.000 0.257 275 G HA3 -0.290 3.663 3.960 -0.012 0.000 0.257 275 G C 0.290 175.178 174.900 -0.021 0.000 1.010 275 G CA 0.588 45.679 45.100 -0.015 0.000 0.736 275 G HN 0.771 nan 8.290 nan 0.000 0.513 276 R N -1.434 119.051 120.500 -0.025 0.000 2.533 276 R HA 0.498 4.831 4.340 -0.012 0.000 0.288 276 R C 1.141 177.430 176.300 -0.018 0.000 1.039 276 R CA -0.745 55.343 56.100 -0.020 0.000 0.909 276 R CB 1.121 31.410 30.300 -0.018 0.000 1.195 276 R HN 0.112 nan 8.270 nan 0.000 0.438 277 R N 1.447 121.939 120.500 -0.015 0.000 2.103 277 R HA -0.194 4.139 4.340 -0.012 0.000 0.242 277 R C 1.085 177.386 176.300 0.001 0.000 1.142 277 R CA 2.506 58.603 56.100 -0.005 0.000 0.960 277 R CB 0.040 30.337 30.300 -0.005 0.000 0.858 277 R HN 0.686 nan 8.270 nan 0.000 0.439 278 D N -0.261 120.137 120.400 -0.003 0.000 2.371 278 D HA -0.132 4.500 4.640 -0.012 0.000 0.221 278 D C 1.561 177.860 176.300 -0.002 0.000 0.986 278 D CA 0.750 54.750 54.000 -0.001 0.000 0.899 278 D CB -0.093 40.704 40.800 -0.004 0.000 0.902 278 D HN 0.383 nan 8.370 nan 0.000 0.530 279 L N -0.092 121.128 121.223 -0.004 0.000 2.554 279 L HA 0.108 4.441 4.340 -0.012 0.000 0.225 279 L C 2.187 179.058 176.870 0.001 0.000 1.104 279 L CA -0.105 54.733 54.840 -0.004 0.000 0.866 279 L CB 0.326 42.380 42.059 -0.009 0.000 1.047 279 L HN -0.101 nan 8.230 nan 0.000 0.468 280 V N 0.578 120.496 119.914 0.006 0.000 2.295 280 V HA -0.297 3.816 4.120 -0.012 0.000 0.246 280 V C 2.277 178.384 176.094 0.023 0.000 1.049 280 V CA 1.992 64.302 62.300 0.016 0.000 1.024 280 V CB -0.205 31.636 31.823 0.029 0.000 0.648 280 V HN 0.319 nan 8.190 nan 0.000 0.447 281 I N -0.216 120.364 120.570 0.016 0.000 2.233 281 I HA -0.100 4.062 4.170 -0.012 0.000 0.243 281 I C -0.164 175.953 176.117 -0.001 0.000 1.093 281 I CA 1.307 62.611 61.300 0.006 0.000 1.380 281 I CB -1.404 36.595 38.000 -0.002 0.000 1.067 281 I HN 0.352 nan 8.210 nan 0.000 0.413 282 P HA -0.166 nan 4.420 nan 0.000 0.215 282 P C 1.928 179.228 177.300 0.001 0.000 1.157 282 P CA 1.551 64.648 63.100 -0.005 0.000 0.868 282 P CB -0.036 31.660 31.700 -0.005 0.000 0.788 283 L N -1.179 120.049 121.223 0.009 0.000 2.131 283 L HA -0.138 4.195 4.340 -0.012 0.000 0.210 283 L C 2.362 179.254 176.870 0.037 0.000 1.092 283 L CA 1.402 56.253 54.840 0.018 0.000 0.759 283 L CB -1.032 41.038 42.059 0.018 0.000 0.903 283 L HN -0.007 nan 8.230 nan 0.000 0.435 284 S N -0.403 115.323 115.700 0.044 0.000 2.382 284 S HA -0.136 4.327 4.470 -0.012 0.000 0.228 284 S C 2.059 176.680 174.600 0.035 0.000 1.027 284 S CA 1.028 59.275 58.200 0.079 0.000 0.991 284 S CB -0.190 63.060 63.200 0.082 0.000 0.823 284 S HN 0.362 nan 8.310 nan 0.000 0.469 285 R N 1.178 121.672 120.500 -0.011 0.000 2.073 285 R HA -0.050 4.283 4.340 -0.012 0.000 0.234 285 R C 2.664 178.941 176.300 -0.039 0.000 1.134 285 R CA 1.311 57.381 56.100 -0.050 0.000 0.952 285 R CB -0.628 29.645 30.300 -0.044 0.000 0.850 285 R HN 0.418 nan 8.270 nan 0.000 0.433 286 A N 1.333 124.147 122.820 -0.010 0.000 1.917 286 A HA -0.209 4.104 4.320 -0.012 0.000 0.219 286 A C 2.387 179.980 177.584 0.015 0.000 1.182 286 A CA 1.968 54.004 52.037 -0.001 0.000 0.633 286 A CB -0.731 18.273 19.000 0.007 0.000 0.819 286 A HN 0.443 nan 8.150 nan 0.000 0.448 287 A N -0.341 122.510 122.820 0.051 0.000 1.865 287 A HA -0.138 4.175 4.320 -0.012 0.000 0.217 287 A C 2.248 179.907 177.584 0.125 0.000 1.191 287 A CA 1.655 53.761 52.037 0.114 0.000 0.623 287 A CB -0.634 18.481 19.000 0.193 0.000 0.826 287 A HN 0.663 nan 8.150 nan 0.000 0.444 288 I N -0.871 119.712 120.570 0.022 0.000 2.315 288 I HA -0.160 4.003 4.170 -0.012 0.000 0.248 288 I C 2.617 178.661 176.117 -0.121 0.000 1.117 288 I CA 1.256 62.440 61.300 -0.193 0.000 1.404 288 I CB -0.141 37.376 38.000 -0.805 0.000 1.071 288 I HN 0.326 nan 8.210 nan 0.000 0.419 289 A N -0.219 122.545 122.820 -0.094 0.000 1.930 289 A HA -0.173 4.140 4.320 -0.012 0.000 0.217 289 A C 2.372 179.933 177.584 -0.037 0.000 1.175 289 A CA 1.676 53.672 52.037 -0.068 0.000 0.627 289 A CB -1.087 17.879 19.000 -0.057 0.000 0.815 289 A HN 0.354 nan 8.150 nan 0.000 0.443 290 V N -0.726 119.178 119.914 -0.016 0.000 2.913 290 V HA 0.192 4.305 4.120 -0.012 0.000 0.260 290 V C 1.491 177.576 176.094 -0.015 0.000 1.098 290 V CA 1.935 64.231 62.300 -0.007 0.000 1.121 290 V CB -0.213 31.614 31.823 0.007 0.000 0.714 290 V HN 1.314 nan 8.190 nan 0.000 0.487 291 G N -1.068 107.720 108.800 -0.020 0.000 2.145 291 G HA2 -0.010 3.942 3.960 -0.012 0.000 0.145 291 G HA3 -0.010 3.942 3.960 -0.012 0.000 0.145 291 G C 0.135 174.963 174.900 -0.120 0.000 1.017 291 G CA 0.072 45.136 45.100 -0.060 0.000 0.682 291 G HN 1.168 nan 8.290 nan 0.000 0.504 292 A N -0.548 122.272 122.820 -0.001 0.000 2.406 292 A HA 0.630 4.943 4.320 -0.012 0.000 0.243 292 A C 0.783 178.359 177.584 -0.014 0.000 1.082 292 A CA 0.689 52.723 52.037 -0.004 0.000 0.786 292 A CB 0.236 19.311 19.000 0.125 0.000 1.029 292 A HN 0.609 nan 8.150 nan 0.000 0.495 293 H N -0.163 118.963 119.070 0.094 0.000 2.539 293 H HA 0.415 4.964 4.556 -0.012 0.000 0.267 293 H C 0.991 176.190 175.328 -0.215 0.000 0.982 293 H CA 0.962 57.038 56.048 0.046 0.000 1.146 293 H CB 0.313 30.098 29.762 0.039 0.000 1.382 293 H HN 1.025 nan 8.280 nan 0.000 0.577 294 G N 0.137 108.690 108.800 -0.412 0.000 2.341 294 G HA2 0.257 4.210 3.960 -0.012 0.000 0.293 294 G HA3 0.257 4.210 3.960 -0.012 0.000 0.293 294 G C -1.665 172.915 174.900 -0.533 0.000 1.298 294 G CA -0.512 43.984 45.100 -1.005 0.000 0.868 294 G HN 0.208 nan 8.290 nan 0.000 0.540 295 I N -2.062 118.256 120.570 -0.420 0.000 2.865 295 I HA 0.870 5.033 4.170 -0.012 0.000 0.302 295 I C -1.042 175.064 176.117 -0.018 0.000 1.140 295 I CA -1.380 59.867 61.300 -0.088 0.000 1.021 295 I CB 2.554 40.596 38.000 0.071 0.000 1.233 295 I HN 0.695 nan 8.210 nan 0.000 0.427 296 I N 5.398 125.994 120.570 0.045 0.000 2.418 296 I HA 0.640 4.803 4.170 -0.012 0.000 0.287 296 I C -1.439 174.740 176.117 0.103 0.000 1.008 296 I CA -0.682 60.666 61.300 0.080 0.000 1.104 296 I CB 1.564 39.614 38.000 0.082 0.000 1.264 296 I HN 0.474 nan 8.210 nan 0.000 0.438 297 V N 6.479 126.470 119.914 0.128 0.000 2.656 297 V HA 0.357 4.470 4.120 -0.012 0.000 0.307 297 V C -0.212 175.946 176.094 0.106 0.000 1.051 297 V CA -0.759 61.623 62.300 0.136 0.000 0.893 297 V CB 1.809 33.803 31.823 0.286 0.000 0.999 297 V HN 0.716 nan 8.190 nan 0.000 0.426 298 E N 3.093 123.322 120.200 0.049 0.000 2.180 298 E HA 0.507 4.849 4.350 -0.012 0.000 0.283 298 E C -1.365 175.287 176.600 0.086 0.000 1.061 298 E CA -0.174 56.261 56.400 0.059 0.000 0.861 298 E CB 1.193 30.893 29.700 0.000 0.000 1.056 298 E HN 0.529 nan 8.360 nan 0.000 0.407 299 V N 5.126 125.086 119.914 0.076 0.000 2.735 299 V HA 0.368 4.481 4.120 -0.012 0.000 0.310 299 V C -0.524 175.667 176.094 0.162 0.000 1.061 299 V CA -0.860 61.497 62.300 0.094 0.000 0.913 299 V CB 1.862 33.635 31.823 -0.083 0.000 1.005 299 V HN 0.689 nan 8.190 nan 0.000 0.428 300 H N 5.637 124.739 119.070 0.053 0.000 3.029 300 H HA 0.345 4.897 4.556 -0.008 0.000 0.358 300 H C -2.410 172.788 175.328 -0.216 0.000 1.129 300 H CA -1.429 54.605 56.048 -0.023 0.000 1.230 300 H CB 3.538 33.269 29.762 -0.052 0.000 1.827 300 H HN 0.358 nan 8.280 nan 0.000 0.530 301 P HA -0.075 nan 4.420 nan 0.000 0.220 301 P C -0.453 176.585 177.300 -0.435 0.000 1.148 301 P CA 1.125 63.625 63.100 -1.000 0.000 0.803 301 P CB 0.690 31.847 31.700 -0.905 0.000 0.782 302 E N -1.290 118.943 120.200 0.056 0.000 3.352 302 E HA 0.185 4.528 4.350 -0.012 0.000 0.254 302 E C -2.308 174.275 176.600 -0.029 0.000 1.229 302 E CA -1.680 54.726 56.400 0.010 0.000 0.949 302 E CB 1.166 30.851 29.700 -0.025 0.000 1.373 302 E HN 0.064 nan 8.360 nan 0.000 0.392 303 P HA -0.274 nan 4.420 nan 0.000 0.217 303 P C 1.438 178.583 177.300 -0.258 0.000 1.148 303 P CA 1.155 64.093 63.100 -0.271 0.000 0.828 303 P CB 0.241 31.865 31.700 -0.126 0.000 0.783 304 E N 0.910 121.014 120.200 -0.160 0.000 2.333 304 E HA -0.192 4.151 4.350 -0.012 0.000 0.198 304 E C 0.851 177.371 176.600 -0.134 0.000 1.007 304 E CA 1.360 57.685 56.400 -0.125 0.000 0.845 304 E CB -0.585 29.063 29.700 -0.087 0.000 0.766 304 E HN 0.310 nan 8.360 nan 0.000 0.507 305 K N 0.492 120.795 120.400 -0.162 0.000 2.387 305 K HA 0.371 4.684 4.320 -0.012 0.000 0.203 305 K C 0.311 176.793 176.600 -0.195 0.000 1.030 305 K CA 0.158 56.367 56.287 -0.131 0.000 1.099 305 K CB 1.154 33.615 32.500 -0.066 0.000 0.863 305 K HN 0.090 nan 8.250 nan 0.000 0.529 306 A N 1.250 123.836 122.820 -0.390 0.000 2.498 306 A HA 0.110 4.423 4.320 -0.012 0.000 0.239 306 A C 0.914 178.359 177.584 -0.232 0.000 1.068 306 A CA -0.027 51.726 52.037 -0.473 0.000 0.766 306 A CB 0.105 18.724 19.000 -0.636 0.000 1.003 306 A HN 0.323 nan 8.150 nan 0.000 0.497 307 L N 1.421 122.521 121.223 -0.206 0.000 2.592 307 L HA 0.169 4.501 4.340 -0.012 0.000 0.227 307 L C 0.857 177.675 176.870 -0.087 0.000 1.127 307 L CA 0.834 55.543 54.840 -0.218 0.000 0.884 307 L CB -0.249 41.486 42.059 -0.541 0.000 1.065 307 L HN 0.757 nan 8.230 nan 0.000 0.457 308 S N -0.900 114.766 115.700 -0.057 0.000 2.582 308 S HA 0.269 4.732 4.470 -0.012 0.000 0.287 308 S C -0.765 173.839 174.600 0.006 0.000 1.146 308 S CA -0.649 57.567 58.200 0.027 0.000 0.941 308 S CB 1.046 64.320 63.200 0.125 0.000 1.115 308 S HN 0.279 nan 8.310 nan 0.000 0.458 309 D N 2.425 122.835 120.400 0.017 0.000 2.870 309 D HA -0.126 4.507 4.640 -0.012 0.000 0.228 309 D C 1.208 177.497 176.300 -0.020 0.000 1.147 309 D CA 1.678 55.697 54.000 0.032 0.000 0.757 309 D CB -1.264 39.604 40.800 0.114 0.000 1.091 309 D HN 0.815 nan 8.370 nan 0.000 0.429 310 G N 0.567 109.321 108.800 -0.078 0.000 2.442 310 G HA2 -0.353 3.600 3.960 -0.012 0.000 0.219 310 G HA3 -0.353 3.600 3.960 -0.012 0.000 0.219 310 G C 1.367 176.221 174.900 -0.076 0.000 1.141 310 G CA 1.250 46.274 45.100 -0.126 0.000 0.763 310 G HN 0.485 nan 8.290 nan 0.000 0.554 311 K N 0.692 121.063 120.400 -0.048 0.000 2.103 311 K HA -0.156 4.156 4.320 -0.012 0.000 0.207 311 K C 2.291 178.874 176.600 -0.029 0.000 1.048 311 K CA 1.712 57.977 56.287 -0.036 0.000 0.930 311 K CB -0.092 32.393 32.500 -0.025 0.000 0.716 311 K HN 0.529 nan 8.250 nan 0.000 0.444 312 Q N 0.070 119.854 119.800 -0.027 0.000 2.247 312 Q HA 0.107 4.440 4.340 -0.012 0.000 0.211 312 Q C -0.003 175.977 176.000 -0.034 0.000 0.861 312 Q CA -0.053 55.728 55.803 -0.036 0.000 0.949 312 Q CB 0.519 29.223 28.738 -0.057 0.000 1.115 312 Q HN 0.005 nan 8.270 nan 0.000 0.507 313 S N 1.266 116.954 115.700 -0.020 0.000 2.549 313 S HA 0.354 4.817 4.470 -0.012 0.000 0.279 313 S C 0.203 174.826 174.600 0.038 0.000 1.321 313 S CA -0.508 57.699 58.200 0.012 0.000 1.054 313 S CB 0.218 63.426 63.200 0.014 0.000 0.899 313 S HN 0.370 nan 8.310 nan 0.000 0.497 314 L N 3.844 125.122 121.223 0.092 0.000 2.418 314 L HA 0.360 4.693 4.340 -0.012 0.000 0.265 314 L C 0.602 177.551 176.870 0.133 0.000 1.143 314 L CA -0.856 54.064 54.840 0.133 0.000 0.809 314 L CB 0.558 42.761 42.059 0.241 0.000 1.124 314 L HN 0.722 nan 8.230 nan 0.000 0.456 315 D N -0.048 120.416 120.400 0.106 0.000 2.529 315 D HA 0.109 4.742 4.640 -0.012 0.000 0.273 315 D C 0.838 177.259 176.300 0.201 0.000 1.197 315 D CA -0.402 53.628 54.000 0.051 0.000 1.070 315 D CB 0.430 41.196 40.800 -0.056 0.000 1.134 315 D HN 0.183 nan 8.370 nan 0.000 0.590 316 F N -0.068 119.745 119.950 -0.228 0.000 2.186 316 F HA -0.044 4.471 4.527 -0.019 0.000 0.299 316 F C 2.272 178.049 175.800 -0.039 0.000 1.090 316 F CA 0.774 58.491 58.000 -0.472 0.000 1.307 316 F CB -0.892 37.431 39.000 -1.128 0.000 1.019 316 F HN 0.318 nan 8.300 nan 0.000 0.489 317 E N 0.334 120.632 120.200 0.163 0.000 2.072 317 E HA -0.121 4.221 4.350 -0.012 0.000 0.191 317 E C 2.561 179.260 176.600 0.165 0.000 0.985 317 E CA 0.645 57.136 56.400 0.152 0.000 0.801 317 E CB -0.606 29.140 29.700 0.076 0.000 0.750 317 E HN 0.364 nan 8.360 nan 0.000 0.452 318 L N -0.150 121.168 121.223 0.159 0.000 2.056 318 L HA -0.141 4.192 4.340 -0.012 0.000 0.207 318 L C 2.453 179.443 176.870 0.200 0.000 1.078 318 L CA 0.890 55.816 54.840 0.144 0.000 0.749 318 L CB -0.395 41.737 42.059 0.122 0.000 0.901 318 L HN 0.050 nan 8.230 nan 0.000 0.433 319 F N 0.911 120.965 119.950 0.174 0.000 2.171 319 F HA -0.230 4.291 4.527 -0.009 0.000 0.300 319 F C 2.577 178.488 175.800 0.184 0.000 1.090 319 F CA 1.596 59.720 58.000 0.206 0.000 1.293 319 F CB -0.092 39.101 39.000 0.321 0.000 1.013 319 F HN -0.108 nan 8.300 nan 0.000 0.486 320 K N 0.175 120.771 120.400 0.326 0.000 2.057 320 K HA -0.259 4.053 4.320 -0.012 0.000 0.207 320 K C 2.143 178.742 176.600 -0.001 0.000 1.049 320 K CA 1.687 58.065 56.287 0.150 0.000 0.931 320 K CB -0.265 32.375 32.500 0.233 0.000 0.714 320 K HN 0.195 nan 8.250 nan 0.000 0.440 321 E N 1.088 121.302 120.200 0.023 0.000 2.070 321 E HA -0.230 4.113 4.350 -0.012 0.000 0.197 321 E C 1.854 178.407 176.600 -0.079 0.000 1.004 321 E CA 1.340 57.729 56.400 -0.018 0.000 0.805 321 E CB -0.417 29.288 29.700 0.008 0.000 0.744 321 E HN 0.280 nan 8.360 nan 0.000 0.451 322 L N -0.244 120.899 121.223 -0.134 0.000 2.013 322 L HA -0.162 4.171 4.340 -0.012 0.000 0.212 322 L C 2.336 179.061 176.870 -0.241 0.000 1.073 322 L CA 1.768 56.489 54.840 -0.198 0.000 0.753 322 L CB -0.779 41.107 42.059 -0.288 0.000 0.890 322 L HN 0.157 nan 8.230 nan 0.000 0.432 323 V N -0.408 119.292 119.914 -0.356 0.000 2.358 323 V HA -0.313 3.800 4.120 -0.012 0.000 0.246 323 V C 2.575 178.585 176.094 -0.140 0.000 1.047 323 V CA 1.990 64.129 62.300 -0.269 0.000 1.035 323 V CB -0.717 30.928 31.823 -0.296 0.000 0.658 323 V HN 0.574 nan 8.190 nan 0.000 0.452 324 Q N -0.178 119.554 119.800 -0.113 0.000 2.096 324 Q HA -0.255 4.078 4.340 -0.012 0.000 0.204 324 Q C 2.272 178.227 176.000 -0.075 0.000 0.982 324 Q CA 1.979 57.738 55.803 -0.073 0.000 0.850 324 Q CB -0.238 28.471 28.738 -0.048 0.000 0.901 324 Q HN 0.708 nan 8.270 nan 0.000 0.422 325 E N -0.003 120.146 120.200 -0.084 0.000 2.106 325 E HA -0.156 4.187 4.350 -0.012 0.000 0.192 325 E C 2.043 178.575 176.600 -0.115 0.000 0.984 325 E CA 0.842 57.191 56.400 -0.085 0.000 0.806 325 E CB -0.019 29.635 29.700 -0.076 0.000 0.750 325 E HN 0.345 nan 8.360 nan 0.000 0.458 326 M N 0.952 120.473 119.600 -0.133 0.000 2.117 326 M HA -0.127 4.346 4.480 -0.012 0.000 0.262 326 M C 1.991 178.187 176.300 -0.173 0.000 1.065 326 M CA 1.512 56.693 55.300 -0.198 0.000 1.114 326 M CB -0.717 31.801 32.600 -0.136 0.000 1.361 326 M HN -0.005 nan 8.290 nan 0.000 0.408 327 K N 0.076 120.416 120.400 -0.100 0.000 2.057 327 K HA -0.173 4.139 4.320 -0.012 0.000 0.206 327 K C 2.116 178.673 176.600 -0.072 0.000 1.050 327 K CA 1.246 57.493 56.287 -0.067 0.000 0.935 327 K CB -0.156 32.320 32.500 -0.041 0.000 0.715 327 K HN 0.206 nan 8.250 nan 0.000 0.439 328 K N 1.341 121.697 120.400 -0.074 0.000 2.057 328 K HA -0.095 4.218 4.320 -0.012 0.000 0.207 328 K C 1.997 178.548 176.600 -0.081 0.000 1.049 328 K CA 1.010 57.258 56.287 -0.066 0.000 0.931 328 K CB -0.018 32.448 32.500 -0.058 0.000 0.714 328 K HN 0.025 nan 8.250 nan 0.000 0.440 329 L N 0.143 121.298 121.223 -0.113 0.000 2.093 329 L HA -0.099 4.234 4.340 -0.012 0.000 0.208 329 L C 2.545 179.330 176.870 -0.142 0.000 1.085 329 L CA 1.019 55.780 54.840 -0.132 0.000 0.755 329 L CB -0.484 41.471 42.059 -0.174 0.000 0.904 329 L HN 0.315 nan 8.230 nan 0.000 0.435 330 A N -0.026 122.697 122.820 -0.162 0.000 1.877 330 A HA -0.291 4.022 4.320 -0.012 0.000 0.216 330 A C 1.969 179.506 177.584 -0.079 0.000 1.186 330 A CA 2.056 54.010 52.037 -0.138 0.000 0.620 330 A CB -0.660 18.272 19.000 -0.113 0.000 0.822 330 A HN 0.415 nan 8.150 nan 0.000 0.443 331 D N 0.038 120.400 120.400 -0.064 0.000 2.116 331 D HA -0.130 4.502 4.640 -0.012 0.000 0.193 331 D C 2.003 178.276 176.300 -0.045 0.000 0.998 331 D CA 1.947 55.920 54.000 -0.044 0.000 0.836 331 D CB -0.267 40.510 40.800 -0.038 0.000 0.951 331 D HN 0.346 nan 8.370 nan 0.000 0.449 332 A N -0.370 122.418 122.820 -0.054 0.000 1.969 332 A HA -0.011 4.302 4.320 -0.012 0.000 0.218 332 A C 2.359 179.914 177.584 -0.048 0.000 1.169 332 A CA 0.887 52.895 52.037 -0.048 0.000 0.635 332 A CB -0.528 18.441 19.000 -0.051 0.000 0.810 332 A HN 0.372 nan 8.150 nan 0.000 0.445 333 L N -1.285 119.902 121.223 -0.060 0.000 2.558 333 L HA 0.221 4.554 4.340 -0.012 0.000 0.225 333 L C 1.574 178.416 176.870 -0.047 0.000 1.128 333 L CA 0.516 55.322 54.840 -0.057 0.000 0.868 333 L CB -0.091 41.922 42.059 -0.077 0.000 1.006 333 L HN 0.536 nan 8.230 nan 0.000 0.454 334 G N 1.079 109.852 108.800 -0.045 0.000 2.176 334 G HA2 -0.235 3.718 3.960 -0.012 0.000 0.252 334 G HA3 -0.235 3.718 3.960 -0.012 0.000 0.252 334 G C 0.170 175.042 174.900 -0.047 0.000 1.024 334 G CA 0.309 45.385 45.100 -0.041 0.000 0.755 334 G HN 0.274 nan 8.290 nan 0.000 0.507 335 V N -3.597 116.291 119.914 -0.043 0.000 2.881 335 V HA 0.952 5.065 4.120 -0.012 0.000 0.316 335 V C 0.009 176.100 176.094 -0.005 0.000 1.070 335 V CA -1.809 60.472 62.300 -0.031 0.000 0.976 335 V CB 2.107 33.938 31.823 0.012 0.000 1.038 335 V HN 0.238 nan 8.190 nan 0.000 0.446 336 K N 2.231 122.639 120.400 0.014 0.000 2.293 336 K HA 0.603 4.916 4.320 -0.012 0.000 0.267 336 K C -0.940 175.799 176.600 0.232 0.000 1.010 336 K CA -0.524 55.821 56.287 0.096 0.000 0.875 336 K CB 1.228 33.782 32.500 0.089 0.000 1.106 336 K HN 0.734 nan 8.250 nan 0.000 0.450 337 V N 5.637 125.667 119.914 0.193 0.000 2.479 337 V HA 0.175 4.288 4.120 -0.012 0.000 0.281 337 V C 0.251 176.471 176.094 0.210 0.000 1.031 337 V CA -0.309 62.136 62.300 0.243 0.000 1.038 337 V CB -0.002 31.926 31.823 0.175 0.000 0.981 337 V HN 0.973 nan 8.190 nan 0.000 0.478 338 N N 0.000 118.826 118.700 0.210 0.000 1.763 338 N HA 0.000 4.733 4.740 -0.012 0.000 0.220 338 N CA 0.000 53.127 53.050 0.128 0.000 0.885 338 N CB 0.000 38.537 38.487 0.084 0.000 1.341 338 N HN 0.000 nan 8.380 nan 0.000 0.667