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 3nwo_1_A DATA FIRST_RESID 8 DATA SEQUENCE SSRTVPFGDH ETWVQVTTPE NAQPHALPLI VLHGGPGMAH NYVANIAALA DATA SEQUENCE DETGRTVIHY DQVGCGNSTH LPDAPADFWT PQLFVDEFHA VCTALGIERY DATA SEQUENCE HVLGQSWGGM LGAEIAVRQP SGLVSLAICN SPASMRLWSE AAGDLRAQLP DATA SEQUENCE AETRAALDRH EAAGTITHPD YLQAAAEFYR RHVCRVVPTP QDFADSVAQM DATA SEQUENCE EAEPTVYHTM NGPNEFHVVG TLGDWSVIDR LPDVTAPVLV IAGEHDEATP DATA SEQUENCE KTWQPFVDHI PDVRSHVFPG TSHCTHLEKP EEFRAVVAQF LHQHDLAAD 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.548 174.600 -0.087 0.000 1.055 8 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 8 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 9 S N 1.079 116.727 115.700 -0.087 0.000 2.565 9 S HA 0.967 5.437 4.470 0.001 0.000 0.269 9 S C -0.897 173.616 174.600 -0.144 0.000 1.153 9 S CA -0.815 57.244 58.200 -0.236 0.000 0.835 9 S CB 1.783 64.835 63.200 -0.246 0.000 1.122 9 S HN 1.651 nan 8.310 nan 0.000 0.462 10 R N -0.825 119.511 120.500 -0.274 0.000 2.752 10 R HA 0.700 5.040 4.340 0.001 0.000 0.277 10 R C -1.220 175.015 176.300 -0.109 0.000 1.024 10 R CA -0.836 55.208 56.100 -0.093 0.000 0.866 10 R CB 0.444 30.702 30.300 -0.070 0.000 1.278 10 R HN 0.816 nan 8.270 nan 0.000 0.473 11 T N -1.067 113.515 114.554 0.046 0.000 2.907 11 T HA 0.633 4.983 4.350 0.001 0.000 0.284 11 T C 0.342 175.061 174.700 0.032 0.000 1.004 11 T CA -0.466 61.687 62.100 0.087 0.000 1.063 11 T CB 1.549 70.524 68.868 0.179 0.000 0.992 11 T HN 0.797 nan 8.240 nan 0.000 0.483 12 V N -0.920 119.013 119.914 0.032 0.000 2.864 12 V HA 0.833 4.953 4.120 0.001 0.000 0.314 12 V C -2.955 173.181 176.094 0.070 0.000 1.073 12 V CA -3.155 59.152 62.300 0.011 0.000 0.956 12 V CB 1.587 33.374 31.823 -0.060 0.000 1.023 12 V HN 0.819 nan 8.190 nan 0.000 0.435 13 P HA 0.334 nan 4.420 nan 0.000 0.280 13 P C -1.253 176.158 177.300 0.186 0.000 1.244 13 P CA 0.139 63.300 63.100 0.101 0.000 0.784 13 P CB 0.638 32.368 31.700 0.049 0.000 0.913 14 F N 3.657 123.634 119.950 0.046 0.000 2.610 14 F HA 0.521 5.049 4.527 0.001 0.000 0.355 14 F C 0.683 176.506 175.800 0.039 0.000 1.140 14 F CA 0.048 58.083 58.000 0.058 0.000 1.037 14 F CB 0.581 39.651 39.000 0.117 0.000 1.287 14 F HN 0.725 nan 8.300 nan 0.000 0.457 15 G N 5.571 114.215 108.800 -0.259 0.000 2.611 15 G HA2 -0.362 3.598 3.960 0.001 0.000 0.301 15 G HA3 -0.362 3.598 3.960 0.001 0.000 0.301 15 G C 0.523 175.227 174.900 -0.327 0.000 1.233 15 G CA 0.613 45.487 45.100 -0.375 0.000 0.993 15 G HN 0.521 nan 8.290 nan 0.000 0.553 16 D N 1.413 121.485 120.400 -0.547 0.000 2.349 16 D HA 0.166 4.807 4.640 0.001 0.000 0.224 16 D C 0.977 177.020 176.300 -0.429 0.000 1.029 16 D CA 0.683 54.406 54.000 -0.463 0.000 0.879 16 D CB -0.101 40.421 40.800 -0.464 0.000 0.906 16 D HN 0.506 nan 8.370 nan 0.000 0.528 17 H N 0.287 119.354 119.070 -0.004 0.000 2.630 17 H HA 0.428 4.985 4.556 0.000 0.000 0.343 17 H C 0.358 175.774 175.328 0.146 0.000 1.232 17 H CA -0.273 55.829 56.048 0.090 0.000 1.294 17 H CB 1.090 30.939 29.762 0.145 0.000 1.746 17 H HN -0.165 nan 8.280 nan 0.000 0.593 18 E N 1.164 121.559 120.200 0.324 0.000 2.191 18 E HA 0.282 4.632 4.350 0.001 0.000 0.263 18 E C -0.692 176.096 176.600 0.313 0.000 0.881 18 E CA -0.655 55.904 56.400 0.265 0.000 0.757 18 E CB 1.881 31.713 29.700 0.219 0.000 1.147 18 E HN 0.420 nan 8.360 nan 0.000 0.414 19 T N 2.677 117.401 114.554 0.283 0.000 2.749 19 T HA 0.208 4.559 4.350 0.001 0.000 0.287 19 T C -0.488 174.378 174.700 0.276 0.000 0.970 19 T CA -0.550 61.727 62.100 0.294 0.000 0.980 19 T CB 0.485 69.469 68.868 0.192 0.000 0.924 19 T HN 0.356 nan 8.240 nan 0.000 0.456 20 W N 6.215 127.616 121.300 0.169 0.000 2.311 20 W HA 0.512 5.173 4.660 0.001 0.000 0.310 20 W C -0.400 176.197 176.519 0.130 0.000 1.274 20 W CA -0.516 56.904 57.345 0.125 0.000 1.215 20 W CB 0.413 29.945 29.460 0.120 0.000 1.227 20 W HN 0.515 nan 8.180 nan 0.000 0.523 21 V N 4.301 123.817 119.914 -0.663 0.000 2.823 21 V HA 0.574 4.694 4.120 0.001 0.000 0.312 21 V C -1.037 174.387 176.094 -1.116 0.000 1.072 21 V CA -1.131 60.794 62.300 -0.625 0.000 0.937 21 V CB 1.618 33.248 31.823 -0.322 0.000 1.013 21 V HN 0.646 nan 8.190 nan 0.000 0.430 22 Q N 2.182 121.514 119.800 -0.780 0.000 2.321 22 Q HA 0.726 5.066 4.340 0.001 0.000 0.270 22 Q C -2.061 173.816 176.000 -0.205 0.000 1.032 22 Q CA -0.663 54.803 55.803 -0.562 0.000 0.784 22 Q CB 2.479 30.910 28.738 -0.512 0.000 1.264 22 Q HN 0.834 nan 8.270 nan 0.000 0.448 23 V N 3.249 123.075 119.914 -0.147 0.000 2.409 23 V HA 0.440 4.560 4.120 0.001 0.000 0.291 23 V C -0.436 175.647 176.094 -0.018 0.000 1.020 23 V CA -0.508 61.754 62.300 -0.064 0.000 0.848 23 V CB 1.793 33.570 31.823 -0.076 0.000 0.990 23 V HN 0.825 nan 8.190 nan 0.000 0.430 24 T N 3.381 117.950 114.554 0.025 0.000 2.770 24 T HA 0.504 4.855 4.350 0.001 0.000 0.283 24 T C 0.213 174.933 174.700 0.032 0.000 0.988 24 T CA -0.439 61.684 62.100 0.039 0.000 0.957 24 T CB 1.198 70.111 68.868 0.075 0.000 0.930 24 T HN 0.876 nan 8.240 nan 0.000 0.443 25 T N 1.910 116.477 114.554 0.022 0.000 2.902 25 T HA 0.652 5.002 4.350 0.001 0.000 0.283 25 T C -2.676 172.037 174.700 0.022 0.000 1.009 25 T CA -2.149 59.962 62.100 0.018 0.000 1.051 25 T CB 1.166 70.038 68.868 0.008 0.000 0.999 25 T HN 0.236 nan 8.240 nan 0.000 0.474 26 P HA 0.224 nan 4.420 nan 0.000 0.277 26 P C 0.570 177.879 177.300 0.016 0.000 1.240 26 P CA -0.487 62.627 63.100 0.022 0.000 0.798 26 P CB 1.088 32.802 31.700 0.023 0.000 0.979 27 E N 1.387 121.597 120.200 0.016 0.000 2.208 27 E HA -0.154 4.197 4.350 0.001 0.000 0.193 27 E C 0.326 176.931 176.600 0.008 0.000 0.988 27 E CA 0.673 57.080 56.400 0.012 0.000 0.828 27 E CB -0.175 29.533 29.700 0.013 0.000 0.763 27 E HN 0.282 nan 8.360 nan 0.000 0.478 28 N N 0.603 119.308 118.700 0.009 0.000 2.707 28 N HA 0.242 4.982 4.740 0.001 0.000 0.249 28 N C -1.545 173.968 175.510 0.005 0.000 1.299 28 N CA -0.198 52.855 53.050 0.005 0.000 0.769 28 N CB 1.256 39.746 38.487 0.005 0.000 1.236 28 N HN 0.324 nan 8.380 nan 0.000 0.524 29 A N 2.193 125.015 122.820 0.002 0.000 2.548 29 A HA 0.185 4.505 4.320 0.001 0.000 0.247 29 A C 0.216 177.796 177.584 -0.007 0.000 1.067 29 A CA 0.241 52.278 52.037 0.001 0.000 0.757 29 A CB 0.149 19.146 19.000 -0.005 0.000 0.996 29 A HN 0.576 nan 8.150 nan 0.000 0.504 30 Q N 2.286 122.088 119.800 0.002 0.000 2.222 30 Q HA 0.416 4.756 4.340 0.001 0.000 0.252 30 Q C -2.343 173.632 176.000 -0.042 0.000 0.926 30 Q CA -1.959 53.843 55.803 -0.001 0.000 0.899 30 Q CB 1.068 29.830 28.738 0.040 0.000 1.250 30 Q HN 0.581 nan 8.270 nan 0.000 0.441 31 P HA 0.031 nan 4.420 nan 0.000 0.271 31 P C -0.460 176.662 177.300 -0.296 0.000 1.216 31 P CA 0.316 63.228 63.100 -0.313 0.000 0.771 31 P CB 0.424 31.880 31.700 -0.407 0.000 0.864 32 H N -0.858 118.212 119.070 0.000 0.000 3.366 32 H HA -0.197 4.359 4.556 0.000 0.000 0.233 32 H C 0.309 175.640 175.328 0.006 0.000 1.102 32 H CA 0.959 57.000 56.048 -0.011 0.000 1.184 32 H CB -2.237 27.505 29.762 -0.034 0.000 1.216 32 H HN 0.660 nan 8.280 nan 0.000 0.317 33 A N 1.994 124.869 122.820 0.092 0.000 2.437 33 A HA 0.476 4.797 4.320 0.001 0.000 0.303 33 A C 0.903 178.554 177.584 0.111 0.000 1.324 33 A CA -0.356 51.747 52.037 0.110 0.000 0.983 33 A CB -0.008 19.047 19.000 0.091 0.000 1.142 33 A HN 0.279 nan 8.150 nan 0.000 0.541 34 L N 3.697 125.010 121.223 0.150 0.000 2.436 34 L HA 0.290 4.631 4.340 0.001 0.000 0.265 34 L C -1.887 175.082 176.870 0.165 0.000 1.168 34 L CA -1.899 52.999 54.840 0.096 0.000 0.815 34 L CB 0.600 42.622 42.059 -0.062 0.000 1.109 34 L HN 0.410 nan 8.230 nan 0.000 0.462 35 P HA 0.094 nan 4.420 nan 0.000 0.269 35 P C -0.927 176.491 177.300 0.197 0.000 1.209 35 P CA -0.317 62.859 63.100 0.127 0.000 0.776 35 P CB 0.671 32.419 31.700 0.079 0.000 0.876 36 L N 3.646 124.965 121.223 0.160 0.000 2.313 36 L HA 0.481 4.821 4.340 0.001 0.000 0.283 36 L C -0.882 176.035 176.870 0.079 0.000 1.013 36 L CA -0.394 54.542 54.840 0.161 0.000 0.816 36 L CB 0.510 42.632 42.059 0.104 0.000 1.236 36 L HN 0.208 nan 8.230 nan 0.000 0.419 37 I N 5.952 126.587 120.570 0.109 0.000 2.312 37 I HA 0.344 4.514 4.170 0.001 0.000 0.290 37 I C -0.567 175.553 176.117 0.006 0.000 1.008 37 I CA -0.809 60.535 61.300 0.074 0.000 1.226 37 I CB 1.574 39.672 38.000 0.165 0.000 1.371 37 I HN 0.261 nan 8.210 nan 0.000 0.468 38 V N 7.658 127.478 119.914 -0.158 0.000 2.383 38 V HA 0.332 4.452 4.120 0.001 0.000 0.275 38 V C 0.170 176.111 176.094 -0.256 0.000 1.036 38 V CA -0.490 61.648 62.300 -0.269 0.000 0.889 38 V CB 1.213 32.687 31.823 -0.581 0.000 0.985 38 V HN 0.476 nan 8.190 nan 0.000 0.459 39 L N 5.939 127.010 121.223 -0.253 0.000 2.272 39 L HA 0.512 4.852 4.340 0.001 0.000 0.289 39 L C 0.272 176.957 176.870 -0.308 0.000 1.032 39 L CA -0.806 53.810 54.840 -0.373 0.000 0.810 39 L CB 0.936 42.766 42.059 -0.381 0.000 1.205 39 L HN 0.859 nan 8.230 nan 0.000 0.422 40 H N 1.174 120.126 119.070 -0.196 0.000 2.603 40 H HA 0.629 5.185 4.556 0.000 0.000 0.370 40 H C 0.368 175.756 175.328 0.099 0.000 1.225 40 H CA -0.283 55.742 56.048 -0.039 0.000 1.410 40 H CB 0.810 30.612 29.762 0.066 0.000 1.495 40 H HN 0.549 nan 8.280 nan 0.000 0.602 41 G N -1.033 108.091 108.800 0.541 0.000 2.773 41 G HA2 0.509 4.470 3.960 0.001 0.000 0.186 41 G HA3 0.509 4.470 3.960 0.001 0.000 0.186 41 G C 0.523 175.688 174.900 0.442 0.000 1.411 41 G CA -0.571 44.815 45.100 0.477 0.000 1.054 41 G HN 1.321 nan 8.290 nan 0.000 0.579 42 G N -0.663 108.269 108.800 0.220 0.000 2.992 42 G HA2 -0.120 3.841 3.960 0.001 0.000 0.229 42 G HA3 -0.120 3.841 3.960 0.001 0.000 0.229 42 G C -2.335 172.577 174.900 0.020 0.000 1.969 42 G CA 0.155 45.311 45.100 0.094 0.000 1.603 42 G HN 0.829 nan 8.290 nan 0.000 0.573 43 P HA 0.389 nan 4.420 nan 0.000 0.271 43 P C 0.992 178.191 177.300 -0.169 0.000 1.238 43 P CA 1.992 64.745 63.100 -0.579 0.000 0.794 43 P CB 0.169 31.086 31.700 -1.305 0.000 0.959 44 G N -0.024 108.720 108.800 -0.094 0.000 2.143 44 G HA2 -0.252 3.708 3.960 0.001 0.000 0.248 44 G HA3 -0.252 3.708 3.960 0.001 0.000 0.248 44 G C 0.708 175.512 174.900 -0.160 0.000 0.991 44 G CA 0.052 45.099 45.100 -0.090 0.000 0.689 44 G HN 0.412 nan 8.290 nan 0.000 0.522 45 M N -0.128 119.352 119.600 -0.200 0.000 2.509 45 M HA 0.494 4.974 4.480 0.001 0.000 0.250 45 M C 1.508 177.553 176.300 -0.424 0.000 1.132 45 M CA 1.342 56.440 55.300 -0.338 0.000 1.080 45 M CB -0.920 31.453 32.600 -0.379 0.000 1.408 45 M HN 1.756 nan 8.290 nan 0.000 0.484 46 A N 0.666 123.007 122.820 -0.798 0.000 5.865 46 A HA -0.242 4.078 4.320 0.001 0.000 0.441 46 A C 0.936 178.223 177.584 -0.495 0.000 1.559 46 A CA 0.790 52.379 52.037 -0.746 0.000 0.547 46 A CB -1.499 17.343 19.000 -0.263 0.000 2.441 46 A HN 0.727 nan 8.150 nan 0.000 0.448 47 H N 0.826 119.819 119.070 -0.128 0.000 2.524 47 H HA -0.050 4.506 4.556 0.000 0.000 0.282 47 H C 1.388 176.722 175.328 0.009 0.000 1.016 47 H CA 1.723 57.824 56.048 0.087 0.000 1.270 47 H CB -0.524 29.390 29.762 0.253 0.000 1.394 47 H HN 0.657 nan 8.280 nan 0.000 0.568 48 N N 1.493 119.732 118.700 -0.768 0.000 2.061 48 N HA -0.221 4.519 4.740 0.001 0.000 0.193 48 N C 1.804 177.196 175.510 -0.197 0.000 1.030 48 N CA 2.006 54.677 53.050 -0.631 0.000 0.856 48 N CB -0.829 37.397 38.487 -0.435 0.000 1.023 48 N HN 0.628 nan 8.380 nan 0.000 0.424 49 Y N 0.060 120.237 120.300 -0.205 0.000 2.497 49 Y HA 0.064 4.614 4.550 0.001 0.000 0.292 49 Y C 1.286 177.284 175.900 0.162 0.000 1.137 49 Y CA 0.378 58.460 58.100 -0.030 0.000 1.285 49 Y CB -0.533 37.845 38.460 -0.136 0.000 0.991 49 Y HN -0.001 nan 8.280 nan 0.000 0.556 50 V N -2.293 117.323 119.914 -0.497 0.000 3.376 50 V HA 0.572 4.692 4.120 0.001 0.000 0.313 50 V C 2.049 178.122 176.094 -0.034 0.000 1.393 50 V CA 0.015 62.071 62.300 -0.407 0.000 1.125 50 V CB -0.636 30.807 31.823 -0.633 0.000 1.037 50 V HN 0.383 nan 8.190 nan 0.000 0.440 51 A N 3.130 125.898 122.820 -0.088 0.000 1.948 51 A HA -0.281 4.039 4.320 0.001 0.000 0.220 51 A C 2.120 179.678 177.584 -0.044 0.000 1.177 51 A CA 2.498 54.434 52.037 -0.169 0.000 0.636 51 A CB -0.872 18.076 19.000 -0.087 0.000 0.815 51 A HN 0.816 nan 8.150 nan 0.000 0.449 52 N N 0.712 119.437 118.700 0.042 0.000 2.453 52 N HA -0.102 4.638 4.740 0.001 0.000 0.183 52 N C 1.223 176.805 175.510 0.120 0.000 1.041 52 N CA 1.577 54.670 53.050 0.073 0.000 0.900 52 N CB -0.846 37.678 38.487 0.062 0.000 0.961 52 N HN 0.577 nan 8.380 nan 0.000 0.443 53 I N 0.428 121.097 120.570 0.166 0.000 2.700 53 I HA -0.127 4.043 4.170 0.001 0.000 0.261 53 I C 2.243 178.488 176.117 0.214 0.000 1.219 53 I CA 0.776 62.194 61.300 0.197 0.000 1.463 53 I CB -0.385 37.711 38.000 0.159 0.000 1.092 53 I HN 0.189 nan 8.210 nan 0.000 0.452 54 A N 1.008 123.997 122.820 0.281 0.000 2.125 54 A HA -0.125 4.196 4.320 0.001 0.000 0.219 54 A C 2.547 180.208 177.584 0.128 0.000 1.156 54 A CA 1.481 53.660 52.037 0.236 0.000 0.671 54 A CB -0.542 18.569 19.000 0.185 0.000 0.794 54 A HN 0.440 nan 8.150 nan 0.000 0.459 55 A N -0.181 122.703 122.820 0.107 0.000 2.076 55 A HA -0.088 4.233 4.320 0.001 0.000 0.220 55 A C 2.002 179.628 177.584 0.070 0.000 1.160 55 A CA 1.393 53.476 52.037 0.078 0.000 0.653 55 A CB -0.550 18.494 19.000 0.073 0.000 0.801 55 A HN 0.519 nan 8.150 nan 0.000 0.455 56 L N -1.142 120.130 121.223 0.082 0.000 2.191 56 L HA -0.206 4.135 4.340 0.001 0.000 0.212 56 L C 3.028 179.930 176.870 0.053 0.000 1.103 56 L CA 0.734 55.610 54.840 0.061 0.000 0.769 56 L CB -0.499 41.595 42.059 0.058 0.000 0.908 56 L HN 0.484 nan 8.230 nan 0.000 0.438 57 A N 0.144 123.001 122.820 0.062 0.000 1.851 57 A HA -0.256 4.064 4.320 0.001 0.000 0.216 57 A C 1.945 179.553 177.584 0.040 0.000 1.195 57 A CA 2.176 54.245 52.037 0.053 0.000 0.622 57 A CB -0.552 18.482 19.000 0.057 0.000 0.831 57 A HN 0.319 nan 8.150 nan 0.000 0.444 58 D N -0.550 119.873 120.400 0.038 0.000 2.144 58 D HA -0.076 4.565 4.640 0.001 0.000 0.200 58 D C 1.974 178.288 176.300 0.024 0.000 0.978 58 D CA 1.321 55.338 54.000 0.029 0.000 0.833 58 D CB -0.362 40.454 40.800 0.027 0.000 0.961 58 D HN 0.657 nan 8.370 nan 0.000 0.470 59 E N -0.595 119.621 120.200 0.026 0.000 2.204 59 E HA -0.092 4.259 4.350 0.001 0.000 0.194 59 E C 1.562 178.168 176.600 0.010 0.000 0.989 59 E CA 1.441 57.851 56.400 0.017 0.000 0.824 59 E CB 0.122 29.834 29.700 0.020 0.000 0.756 59 E HN 0.328 nan 8.360 nan 0.000 0.477 60 T N -4.454 110.112 114.554 0.020 0.000 3.043 60 T HA 0.332 4.682 4.350 0.001 0.000 0.272 60 T C 1.248 175.971 174.700 0.039 0.000 0.990 60 T CA 0.207 62.321 62.100 0.023 0.000 0.897 60 T CB 1.038 69.922 68.868 0.026 0.000 1.111 60 T HN 0.192 nan 8.240 nan 0.000 0.529 61 G N 2.669 111.489 108.800 0.034 0.000 2.160 61 G HA2 -0.241 3.719 3.960 0.001 0.000 0.244 61 G HA3 -0.241 3.719 3.960 0.001 0.000 0.244 61 G C -0.078 174.846 174.900 0.040 0.000 1.022 61 G CA 0.195 45.315 45.100 0.033 0.000 0.741 61 G HN 1.027 nan 8.290 nan 0.000 0.508 62 R N -1.379 119.149 120.500 0.048 0.000 2.888 62 R HA 0.767 5.107 4.340 0.001 0.000 0.266 62 R C -0.497 175.834 176.300 0.051 0.000 1.020 62 R CA -0.556 55.578 56.100 0.057 0.000 0.963 62 R CB 0.908 31.258 30.300 0.083 0.000 1.197 62 R HN 0.018 nan 8.270 nan 0.000 0.481 63 T N 1.314 115.898 114.554 0.049 0.000 2.869 63 T HA 0.292 4.643 4.350 0.001 0.000 0.295 63 T C -0.340 174.390 174.700 0.050 0.000 0.987 63 T CA -0.336 61.789 62.100 0.041 0.000 1.109 63 T CB 1.061 69.944 68.868 0.024 0.000 0.932 63 T HN 0.300 nan 8.240 nan 0.000 0.518 64 V N 5.061 125.005 119.914 0.050 0.000 2.495 64 V HA 0.454 4.575 4.120 0.001 0.000 0.298 64 V C -0.444 175.676 176.094 0.044 0.000 1.031 64 V CA -0.939 61.389 62.300 0.047 0.000 0.871 64 V CB 1.616 33.485 31.823 0.077 0.000 0.988 64 V HN 0.694 nan 8.190 nan 0.000 0.432 65 I N 4.160 124.725 120.570 -0.008 0.000 2.378 65 I HA 0.508 4.678 4.170 0.001 0.000 0.291 65 I C -0.269 175.818 176.117 -0.049 0.000 0.992 65 I CA -0.530 60.768 61.300 -0.004 0.000 1.154 65 I CB 1.245 39.230 38.000 -0.023 0.000 1.315 65 I HN 0.645 nan 8.210 nan 0.000 0.448 66 H N 5.888 124.966 119.070 0.012 0.000 2.573 66 H HA 0.695 5.251 4.556 0.000 0.000 0.351 66 H C -0.823 174.565 175.328 0.099 0.000 1.163 66 H CA -0.286 55.791 56.048 0.048 0.000 1.205 66 H CB 1.968 31.759 29.762 0.048 0.000 1.605 66 H HN 0.527 nan 8.280 nan 0.000 0.525 67 Y N -1.876 118.528 120.300 0.173 0.000 2.638 67 Y HA 0.448 4.998 4.550 0.000 0.000 0.335 67 Y C -1.600 174.562 175.900 0.437 0.000 1.155 67 Y CA -1.464 56.753 58.100 0.196 0.000 1.046 67 Y CB 0.999 39.499 38.460 0.068 0.000 1.303 67 Y HN 0.357 nan 8.280 nan 0.000 0.460 68 D N 2.303 123.097 120.400 0.657 0.000 2.280 68 D HA 0.213 4.853 4.640 0.001 0.000 0.243 68 D C -0.832 175.839 176.300 0.620 0.000 1.129 68 D CA -0.176 54.172 54.000 0.581 0.000 0.848 68 D CB 1.472 42.551 40.800 0.464 0.000 1.107 68 D HN 0.591 nan 8.370 nan 0.000 0.471 69 Q N 0.603 120.783 119.800 0.633 0.000 2.337 69 Q HA 0.144 4.484 4.340 0.001 0.000 0.270 69 Q C 0.177 176.519 176.000 0.570 0.000 1.002 69 Q CA -0.302 55.854 55.803 0.589 0.000 0.888 69 Q CB 1.211 30.155 28.738 0.342 0.000 1.222 69 Q HN 0.310 nan 8.270 nan 0.000 0.400 70 V N 3.112 123.396 119.914 0.617 0.000 2.790 70 V HA -0.004 4.116 4.120 0.001 0.000 0.304 70 V C 1.264 177.691 176.094 0.555 0.000 1.142 70 V CA 2.355 64.982 62.300 0.544 0.000 1.282 70 V CB -0.148 32.035 31.823 0.601 0.000 0.877 70 V HN 1.073 nan 8.190 nan 0.000 0.504 71 G N 3.425 112.406 108.800 0.301 0.000 2.217 71 G HA2 -0.234 3.727 3.960 0.001 0.000 0.246 71 G HA3 -0.234 3.727 3.960 0.001 0.000 0.246 71 G C 0.446 175.146 174.900 -0.333 0.000 0.990 71 G CA 0.276 45.426 45.100 0.083 0.000 0.627 71 G HN 2.088 nan 8.290 nan 0.000 0.522 72 C N -1.514 117.632 119.300 -0.257 0.000 3.154 72 C HA 0.999 5.459 4.460 0.001 0.000 0.312 72 C C 1.861 176.774 174.990 -0.129 0.000 1.349 72 C CA 0.609 59.462 59.018 -0.276 0.000 1.518 72 C CB 1.466 29.145 27.740 -0.102 0.000 1.934 72 C HN 2.483 nan 8.230 nan 0.000 0.462 73 G N 2.333 111.155 108.800 0.036 0.000 2.611 73 G HA2 -0.288 3.672 3.960 0.001 0.000 0.301 73 G HA3 -0.288 3.672 3.960 0.001 0.000 0.301 73 G C 0.411 175.392 174.900 0.135 0.000 1.233 73 G CA 0.890 46.034 45.100 0.073 0.000 0.993 73 G HN 1.076 nan 8.290 nan 0.000 0.553 74 N N 1.535 120.227 118.700 -0.013 0.000 2.461 74 N HA 0.191 4.931 4.740 0.001 0.000 0.188 74 N C 0.900 176.489 175.510 0.131 0.000 1.134 74 N CA 1.028 54.001 53.050 -0.128 0.000 0.878 74 N CB 0.241 38.241 38.487 -0.813 0.000 0.972 74 N HN 0.428 nan 8.380 nan 0.000 0.456 75 S N -0.460 115.377 115.700 0.227 0.000 2.738 75 S HA 0.296 4.766 4.470 0.001 0.000 0.284 75 S C 0.314 175.054 174.600 0.235 0.000 1.146 75 S CA -0.575 57.796 58.200 0.285 0.000 0.997 75 S CB 1.088 64.487 63.200 0.333 0.000 1.081 75 S HN 0.040 nan 8.310 nan 0.000 0.553 76 T N 2.667 117.371 114.554 0.251 0.000 2.867 76 T HA 0.067 4.417 4.350 0.001 0.000 0.297 76 T C -0.099 174.690 174.700 0.148 0.000 0.989 76 T CA 0.418 62.658 62.100 0.234 0.000 1.159 76 T CB -0.276 68.738 68.868 0.242 0.000 0.928 76 T HN 0.387 nan 8.240 nan 0.000 0.538 77 H N 3.125 122.280 119.070 0.143 0.000 2.502 77 H HA 0.305 4.861 4.556 0.000 0.000 0.327 77 H C 0.008 175.414 175.328 0.130 0.000 1.099 77 H CA -0.368 55.763 56.048 0.139 0.000 1.323 77 H CB 1.065 30.880 29.762 0.087 0.000 1.450 77 H HN 0.415 nan 8.280 nan 0.000 0.502 78 L N 5.502 126.887 121.223 0.269 0.000 2.678 78 L HA 0.182 4.522 4.340 0.001 0.000 0.250 78 L C -1.636 175.396 176.870 0.271 0.000 1.455 78 L CA -1.334 53.621 54.840 0.191 0.000 0.823 78 L CB 1.314 43.409 42.059 0.060 0.000 1.107 78 L HN 0.429 nan 8.230 nan 0.000 0.514 79 P HA -0.161 nan 4.420 nan 0.000 0.222 79 P C 0.610 177.997 177.300 0.145 0.000 1.147 79 P CA 1.159 64.369 63.100 0.182 0.000 0.790 79 P CB 0.169 31.943 31.700 0.124 0.000 0.780 80 D N -0.556 119.897 120.400 0.089 0.000 2.339 80 D HA 0.113 4.753 4.640 0.001 0.000 0.217 80 D C 0.699 176.991 176.300 -0.012 0.000 1.050 80 D CA -0.251 53.772 54.000 0.038 0.000 0.856 80 D CB -0.712 40.094 40.800 0.009 0.000 0.922 80 D HN 0.051 nan 8.370 nan 0.000 0.518 81 A N 1.761 124.556 122.820 -0.041 0.000 2.445 81 A HA 0.419 4.739 4.320 0.001 0.000 0.242 81 A C -1.977 175.576 177.584 -0.052 0.000 1.075 81 A CA -0.939 50.960 52.037 -0.230 0.000 0.777 81 A CB -0.236 18.386 19.000 -0.629 0.000 1.013 81 A HN 0.088 nan 8.150 nan 0.000 0.493 82 P HA 0.173 nan 4.420 nan 0.000 0.269 82 P C 0.836 178.197 177.300 0.102 0.000 1.209 82 P CA 0.515 63.630 63.100 0.026 0.000 0.776 82 P CB 0.684 32.390 31.700 0.010 0.000 0.876 83 A N 2.916 125.838 122.820 0.170 0.000 1.986 83 A HA -0.228 4.093 4.320 0.001 0.000 0.220 83 A C 1.532 179.260 177.584 0.239 0.000 1.171 83 A CA 2.127 54.328 52.037 0.274 0.000 0.640 83 A CB -1.226 17.893 19.000 0.199 0.000 0.811 83 A HN 0.663 nan 8.150 nan 0.000 0.451 84 D N -1.766 118.715 120.400 0.134 0.000 2.363 84 D HA -0.083 4.557 4.640 0.001 0.000 0.226 84 D C 1.274 177.608 176.300 0.056 0.000 1.020 84 D CA 0.139 54.199 54.000 0.100 0.000 0.892 84 D CB -0.659 40.185 40.800 0.074 0.000 0.900 84 D HN 0.385 nan 8.370 nan 0.000 0.531 85 F N 0.531 120.349 119.950 -0.219 0.000 2.216 85 F HA 0.061 4.589 4.527 0.001 0.000 0.300 85 F C 0.168 175.716 175.800 -0.420 0.000 1.085 85 F CA 0.340 58.077 58.000 -0.439 0.000 1.326 85 F CB -0.147 38.374 39.000 -0.799 0.000 1.027 85 F HN -0.121 nan 8.300 nan 0.000 0.497 86 W N 2.173 123.488 121.300 0.026 0.000 2.422 86 W HA 0.377 5.037 4.660 0.000 0.000 0.349 86 W C 0.020 176.544 176.519 0.009 0.000 1.062 86 W CA -0.431 56.899 57.345 -0.026 0.000 1.497 86 W CB 0.064 29.597 29.460 0.122 0.000 1.407 86 W HN -0.114 nan 8.180 nan 0.000 0.393 87 T N -0.230 114.398 114.554 0.124 0.000 2.896 87 T HA 0.378 4.728 4.350 0.001 0.000 0.297 87 T C -2.158 172.756 174.700 0.358 0.000 1.108 87 T CA -2.309 59.905 62.100 0.190 0.000 1.004 87 T CB 2.424 71.333 68.868 0.069 0.000 1.159 87 T HN -0.159 nan 8.240 nan 0.000 0.499 88 P HA -0.150 nan 4.420 nan 0.000 0.216 88 P C 1.651 179.170 177.300 0.365 0.000 1.153 88 P CA 1.116 64.558 63.100 0.571 0.000 0.858 88 P CB 0.133 32.146 31.700 0.522 0.000 0.789 89 Q N -0.424 119.511 119.800 0.225 0.000 2.096 89 Q HA -0.189 4.151 4.340 0.001 0.000 0.204 89 Q C 1.985 178.039 176.000 0.090 0.000 0.982 89 Q CA 1.406 57.296 55.803 0.145 0.000 0.850 89 Q CB -1.344 27.452 28.738 0.096 0.000 0.901 89 Q HN 0.107 nan 8.270 nan 0.000 0.422 90 L N -0.538 120.661 121.223 -0.041 0.000 2.013 90 L HA -0.139 4.201 4.340 0.001 0.000 0.212 90 L C 1.888 178.665 176.870 -0.155 0.000 1.073 90 L CA 1.892 56.609 54.840 -0.206 0.000 0.753 90 L CB -0.586 41.075 42.059 -0.664 0.000 0.890 90 L HN 0.347 nan 8.230 nan 0.000 0.432 91 F N -1.906 118.144 119.950 0.167 0.000 2.325 91 F HA -0.120 4.408 4.527 0.001 0.000 0.299 91 F C 2.265 178.109 175.800 0.074 0.000 1.090 91 F CA 0.938 59.028 58.000 0.149 0.000 1.392 91 F CB -0.612 38.571 39.000 0.304 0.000 1.053 91 F HN -0.105 nan 8.300 nan 0.000 0.521 92 V N 0.161 120.212 119.914 0.229 0.000 2.261 92 V HA -0.298 3.822 4.120 0.001 0.000 0.246 92 V C 1.937 178.152 176.094 0.201 0.000 1.047 92 V CA 2.106 64.511 62.300 0.174 0.000 1.015 92 V CB -0.513 31.425 31.823 0.192 0.000 0.642 92 V HN 0.224 nan 8.190 nan 0.000 0.446 93 D N -0.363 120.139 120.400 0.170 0.000 2.123 93 D HA -0.209 4.431 4.640 0.001 0.000 0.196 93 D C 2.164 178.402 176.300 -0.104 0.000 0.992 93 D CA 1.657 55.766 54.000 0.182 0.000 0.833 93 D CB -0.228 40.754 40.800 0.302 0.000 0.954 93 D HN 0.638 nan 8.370 nan 0.000 0.455 94 E N -0.380 119.472 120.200 -0.579 0.000 2.051 94 E HA -0.200 4.150 4.350 0.001 0.000 0.192 94 E C 2.083 178.394 176.600 -0.481 0.000 0.991 94 E CA 0.556 56.283 56.400 -1.121 0.000 0.799 94 E CB -0.286 28.841 29.700 -0.954 0.000 0.748 94 E HN 0.224 nan 8.360 nan 0.000 0.449 95 F N 1.817 121.558 119.950 -0.349 0.000 2.087 95 F HA -0.305 4.222 4.527 0.000 0.000 0.299 95 F C 2.292 177.815 175.800 -0.461 0.000 1.100 95 F CA 2.244 60.010 58.000 -0.391 0.000 1.226 95 F CB -0.384 38.403 39.000 -0.356 0.000 0.983 95 F HN 0.173 nan 8.300 nan 0.000 0.479 96 H N -0.204 118.756 119.070 -0.183 0.000 2.423 96 H HA 0.046 4.602 4.556 0.000 0.000 0.297 96 H C 2.387 177.561 175.328 -0.257 0.000 1.075 96 H CA 1.119 57.027 56.048 -0.233 0.000 1.342 96 H CB -0.871 28.898 29.762 0.011 0.000 1.395 96 H HN 0.431 nan 8.280 nan 0.000 0.530 97 A N 0.743 123.497 122.820 -0.111 0.000 1.933 97 A HA -0.110 4.211 4.320 0.001 0.000 0.218 97 A C 2.813 180.265 177.584 -0.220 0.000 1.175 97 A CA 1.496 53.480 52.037 -0.089 0.000 0.628 97 A CB -0.793 18.240 19.000 0.054 0.000 0.814 97 A HN 0.203 nan 8.150 nan 0.000 0.444 98 V N -0.883 118.776 119.914 -0.425 0.000 2.307 98 V HA -0.314 3.806 4.120 0.001 0.000 0.245 98 V C 2.668 178.492 176.094 -0.451 0.000 1.045 98 V CA 2.051 64.049 62.300 -0.503 0.000 1.024 98 V CB -1.100 30.218 31.823 -0.843 0.000 0.651 98 V HN 0.710 nan 8.190 nan 0.000 0.449 99 C N -0.259 118.687 119.300 -0.589 0.000 2.413 99 C HA -0.185 4.275 4.460 0.001 0.000 0.276 99 C C 2.987 177.835 174.990 -0.237 0.000 1.248 99 C CA 1.823 60.555 59.018 -0.476 0.000 1.742 99 C CB -1.310 26.055 27.740 -0.624 0.000 2.017 99 C HN 0.644 nan 8.230 nan 0.000 0.481 100 T N 1.026 115.474 114.554 -0.177 0.000 2.737 100 T HA -0.102 4.249 4.350 0.001 0.000 0.265 100 T C 2.136 176.786 174.700 -0.084 0.000 1.038 100 T CA 1.665 63.712 62.100 -0.088 0.000 1.144 100 T CB -0.464 68.378 68.868 -0.044 0.000 0.866 100 T HN 0.631 nan 8.240 nan 0.000 0.434 101 A N 1.054 123.813 122.820 -0.102 0.000 1.972 101 A HA 0.057 4.377 4.320 0.001 0.000 0.219 101 A C 2.096 179.625 177.584 -0.092 0.000 1.169 101 A CA 1.124 53.111 52.037 -0.084 0.000 0.635 101 A CB -0.703 18.247 19.000 -0.083 0.000 0.810 101 A HN 0.509 nan 8.150 nan 0.000 0.446 102 L N -1.195 119.953 121.223 -0.125 0.000 2.591 102 L HA 0.199 4.539 4.340 0.001 0.000 0.228 102 L C 1.508 178.330 176.870 -0.079 0.000 1.133 102 L CA 0.405 55.179 54.840 -0.110 0.000 0.880 102 L CB -0.307 41.666 42.059 -0.144 0.000 1.033 102 L HN 0.557 nan 8.230 nan 0.000 0.450 103 G N 1.565 110.324 108.800 -0.069 0.000 2.221 103 G HA2 -0.289 3.672 3.960 0.001 0.000 0.265 103 G HA3 -0.289 3.672 3.960 0.001 0.000 0.265 103 G C 0.048 174.932 174.900 -0.027 0.000 1.041 103 G CA -0.098 44.977 45.100 -0.041 0.000 0.807 103 G HN 0.335 nan 8.290 nan 0.000 0.502 104 I N 0.236 120.784 120.570 -0.037 0.000 2.304 104 I HA 0.272 4.442 4.170 0.001 0.000 0.291 104 I C 1.190 177.364 176.117 0.094 0.000 1.018 104 I CA -0.815 60.493 61.300 0.013 0.000 1.260 104 I CB 1.199 39.183 38.000 -0.027 0.000 1.390 104 I HN -0.005 nan 8.210 nan 0.000 0.475 105 E N 5.305 125.562 120.200 0.095 0.000 2.075 105 E HA 0.160 4.510 4.350 0.001 0.000 0.190 105 E C 0.425 177.082 176.600 0.096 0.000 0.969 105 E CA 0.890 57.346 56.400 0.093 0.000 0.815 105 E CB 0.369 30.086 29.700 0.029 0.000 0.776 105 E HN 0.504 nan 8.360 nan 0.000 0.457 106 R N 0.021 120.535 120.500 0.024 0.000 2.534 106 R HA 0.409 4.749 4.340 0.001 0.000 0.301 106 R C -1.155 175.070 176.300 -0.126 0.000 0.961 106 R CA -0.582 55.406 56.100 -0.186 0.000 0.871 106 R CB 1.714 31.903 30.300 -0.185 0.000 1.170 106 R HN -0.017 nan 8.270 nan 0.000 0.446 107 Y N -1.560 118.666 120.300 -0.122 0.000 2.581 107 Y HA 0.457 5.007 4.550 0.001 0.000 0.337 107 Y C -0.830 174.957 175.900 -0.188 0.000 1.108 107 Y CA -1.388 56.640 58.100 -0.120 0.000 1.033 107 Y CB 1.139 39.606 38.460 0.012 0.000 1.318 107 Y HN 0.381 nan 8.280 nan 0.000 0.459 108 H N 1.176 120.372 119.070 0.210 0.000 2.472 108 H HA 0.674 5.230 4.556 0.000 0.000 0.335 108 H C -0.937 174.530 175.328 0.232 0.000 1.136 108 H CA -0.782 55.361 56.048 0.159 0.000 1.264 108 H CB 2.471 32.283 29.762 0.085 0.000 1.486 108 H HN 0.557 nan 8.280 nan 0.000 0.517 109 V N 3.950 124.045 119.914 0.301 0.000 2.555 109 V HA 0.275 4.396 4.120 0.001 0.000 0.302 109 V C -0.146 175.989 176.094 0.069 0.000 1.038 109 V CA -0.766 61.630 62.300 0.160 0.000 0.887 109 V CB 2.435 34.281 31.823 0.038 0.000 0.991 109 V HN 0.502 nan 8.190 nan 0.000 0.434 110 L N 3.953 125.178 121.223 0.002 0.000 2.376 110 L HA 0.942 5.283 4.340 0.001 0.000 0.275 110 L C 0.030 176.825 176.870 -0.124 0.000 0.987 110 L CA -0.024 54.785 54.840 -0.051 0.000 0.828 110 L CB 1.569 43.614 42.059 -0.024 0.000 1.249 110 L HN 0.772 nan 8.230 nan 0.000 0.409 111 G N 3.406 112.109 108.800 -0.162 0.000 2.566 111 G HA2 0.435 4.395 3.960 0.001 0.000 0.311 111 G HA3 0.435 4.395 3.960 0.001 0.000 0.311 111 G C -1.812 172.979 174.900 -0.181 0.000 1.322 111 G CA -0.317 44.651 45.100 -0.220 0.000 0.969 111 G HN 0.435 nan 8.290 nan 0.000 0.490 112 Q N 1.558 121.255 119.800 -0.171 0.000 2.333 112 Q HA 0.552 4.892 4.340 0.001 0.000 0.268 112 Q C 0.628 176.617 176.000 -0.018 0.000 1.007 112 Q CA 0.040 55.775 55.803 -0.114 0.000 0.810 112 Q CB 1.497 30.113 28.738 -0.204 0.000 1.264 112 Q HN 0.875 nan 8.270 nan 0.000 0.452 113 S N 3.813 119.503 115.700 -0.016 0.000 4.140 113 S HA -0.242 4.228 4.470 0.001 0.000 0.618 113 S C 1.031 175.646 174.600 0.026 0.000 1.896 113 S CA 1.311 59.569 58.200 0.096 0.000 4.240 113 S CB -1.709 61.665 63.200 0.289 0.000 0.208 113 S HN 0.924 nan 8.310 nan 0.000 0.487 114 W N 2.829 124.057 121.300 -0.121 0.000 2.325 114 W HA -0.072 4.589 4.660 0.001 0.000 0.299 114 W C 1.965 178.345 176.519 -0.231 0.000 1.215 114 W CA 1.826 59.024 57.345 -0.244 0.000 1.244 114 W CB -1.340 27.971 29.460 -0.249 0.000 1.140 114 W HN 0.698 nan 8.180 nan 0.000 0.523 115 G N 0.835 109.377 108.800 -0.429 0.000 2.442 115 G HA2 -0.238 3.723 3.960 0.001 0.000 0.219 115 G HA3 -0.238 3.723 3.960 0.001 0.000 0.219 115 G C 1.687 176.280 174.900 -0.511 0.000 1.141 115 G CA 1.249 46.007 45.100 -0.569 0.000 0.763 115 G HN 0.449 nan 8.290 nan 0.000 0.554 116 G N 0.397 108.989 108.800 -0.346 0.000 2.421 116 G HA2 -0.057 3.903 3.960 0.001 0.000 0.217 116 G HA3 -0.057 3.903 3.960 0.001 0.000 0.217 116 G C 1.853 176.585 174.900 -0.281 0.000 1.143 116 G CA 0.732 45.659 45.100 -0.288 0.000 0.784 116 G HN 0.414 nan 8.290 nan 0.000 0.541 117 M N -0.270 119.137 119.600 -0.321 0.000 2.080 117 M HA -0.008 4.472 4.480 0.001 0.000 0.260 117 M C 2.408 178.449 176.300 -0.432 0.000 1.068 117 M CA 1.153 56.270 55.300 -0.304 0.000 1.109 117 M CB -0.342 31.858 32.600 -0.666 0.000 1.342 117 M HN 0.277 nan 8.290 nan 0.000 0.405 118 L N 0.491 121.154 121.223 -0.933 0.000 2.056 118 L HA 0.010 4.350 4.340 0.001 0.000 0.207 118 L C 2.321 178.913 176.870 -0.464 0.000 1.078 118 L CA 2.073 56.410 54.840 -0.838 0.000 0.749 118 L CB -1.265 40.098 42.059 -1.160 0.000 0.901 118 L HN 0.260 nan 8.230 nan 0.000 0.433 119 G N -0.731 107.802 108.800 -0.445 0.000 2.476 119 G HA2 -0.346 3.614 3.960 0.001 0.000 0.218 119 G HA3 -0.346 3.614 3.960 0.001 0.000 0.218 119 G C 1.599 176.372 174.900 -0.211 0.000 1.164 119 G CA 1.027 45.923 45.100 -0.340 0.000 0.768 119 G HN 0.657 nan 8.290 nan 0.000 0.560 120 A N 0.439 123.180 122.820 -0.132 0.000 1.898 120 A HA 0.007 4.327 4.320 0.001 0.000 0.216 120 A C 2.236 179.858 177.584 0.064 0.000 1.181 120 A CA 1.849 53.895 52.037 0.015 0.000 0.620 120 A CB -0.302 18.821 19.000 0.205 0.000 0.819 120 A HN 0.337 nan 8.150 nan 0.000 0.442 121 E N -0.079 120.160 120.200 0.066 0.000 2.077 121 E HA -0.170 4.180 4.350 0.001 0.000 0.193 121 E C 1.982 178.608 176.600 0.043 0.000 0.989 121 E CA 1.219 57.679 56.400 0.100 0.000 0.800 121 E CB -0.360 29.420 29.700 0.133 0.000 0.746 121 E HN 0.737 nan 8.360 nan 0.000 0.452 122 I N 1.155 121.690 120.570 -0.059 0.000 2.179 122 I HA -0.263 3.907 4.170 0.001 0.000 0.242 122 I C 2.571 178.699 176.117 0.019 0.000 1.088 122 I CA 1.223 62.483 61.300 -0.066 0.000 1.357 122 I CB -0.334 37.440 38.000 -0.377 0.000 1.051 122 I HN 0.004 nan 8.210 nan 0.000 0.409 123 A N 0.556 123.369 122.820 -0.013 0.000 1.930 123 A HA -0.151 4.169 4.320 0.001 0.000 0.217 123 A C 2.361 179.974 177.584 0.050 0.000 1.175 123 A CA 1.830 53.880 52.037 0.023 0.000 0.627 123 A CB -1.059 17.942 19.000 0.001 0.000 0.815 123 A HN 0.390 nan 8.150 nan 0.000 0.443 124 V N -2.452 117.498 119.914 0.060 0.000 2.913 124 V HA -0.090 4.030 4.120 0.001 0.000 0.260 124 V C 1.848 177.978 176.094 0.060 0.000 1.098 124 V CA 1.857 64.195 62.300 0.064 0.000 1.121 124 V CB -0.950 30.915 31.823 0.071 0.000 0.714 124 V HN 0.497 nan 8.190 nan 0.000 0.487 125 R N -0.086 120.457 120.500 0.072 0.000 2.310 125 R HA 0.211 4.551 4.340 0.001 0.000 0.202 125 R C 0.450 176.788 176.300 0.063 0.000 0.933 125 R CA 0.190 56.334 56.100 0.073 0.000 1.054 125 R CB -0.216 30.145 30.300 0.101 0.000 0.985 125 R HN 0.660 nan 8.270 nan 0.000 0.489 126 Q N 0.568 120.404 119.800 0.061 0.000 2.460 126 Q HA -0.115 4.225 4.340 0.001 0.000 0.311 126 Q C -2.223 173.807 176.000 0.050 0.000 1.396 126 Q CA -0.142 55.688 55.803 0.045 0.000 0.838 126 Q CB -1.242 27.513 28.738 0.028 0.000 1.140 126 Q HN 0.314 nan 8.270 nan 0.000 0.415 127 P HA -0.015 nan 4.420 nan 0.000 0.271 127 P C 0.710 178.050 177.300 0.067 0.000 1.216 127 P CA 0.423 63.593 63.100 0.116 0.000 0.771 127 P CB 1.298 33.202 31.700 0.340 0.000 0.864 128 S N 1.748 117.467 115.700 0.032 0.000 2.419 128 S HA -0.075 4.395 4.470 0.001 0.000 0.233 128 S C 1.860 176.420 174.600 -0.066 0.000 1.016 128 S CA 1.079 59.272 58.200 -0.012 0.000 0.974 128 S CB -1.124 62.070 63.200 -0.009 0.000 0.786 128 S HN 0.609 nan 8.310 nan 0.000 0.492 129 G N 0.470 109.228 108.800 -0.070 0.000 2.939 129 G HA2 0.302 4.262 3.960 0.001 0.000 0.210 129 G HA3 0.302 4.262 3.960 0.001 0.000 0.210 129 G C 0.226 174.591 174.900 -0.891 0.000 1.160 129 G CA -0.317 44.593 45.100 -0.317 0.000 0.770 129 G HN 0.489 nan 8.290 nan 0.000 0.543 130 L N 1.706 122.596 121.223 -0.556 0.000 2.385 130 L HA 0.368 4.709 4.340 0.001 0.000 0.281 130 L C 1.129 177.791 176.870 -0.347 0.000 1.106 130 L CA 0.162 54.694 54.840 -0.513 0.000 0.856 130 L CB 1.389 43.418 42.059 -0.051 0.000 1.186 130 L HN -0.096 nan 8.230 nan 0.000 0.453 131 V N 3.032 122.708 119.914 -0.397 0.000 2.685 131 V HA 0.192 4.312 4.120 0.001 0.000 0.244 131 V C 0.840 176.834 176.094 -0.167 0.000 1.054 131 V CA 1.138 63.262 62.300 -0.293 0.000 1.076 131 V CB -0.169 31.383 31.823 -0.452 0.000 0.725 131 V HN 0.940 nan 8.190 nan 0.000 0.467 132 S N -0.546 115.125 115.700 -0.048 0.000 2.567 132 S HA 0.660 5.131 4.470 0.001 0.000 0.270 132 S C -1.616 173.083 174.600 0.166 0.000 1.152 132 S CA -0.669 57.535 58.200 0.006 0.000 0.835 132 S CB 2.262 65.358 63.200 -0.173 0.000 1.115 132 S HN 0.176 nan 8.310 nan 0.000 0.459 133 L N 1.559 122.909 121.223 0.213 0.000 2.410 133 L HA 0.919 5.259 4.340 0.001 0.000 0.270 133 L C -0.598 176.318 176.870 0.077 0.000 0.983 133 L CA -0.396 54.515 54.840 0.119 0.000 0.822 133 L CB 1.646 43.700 42.059 -0.008 0.000 1.285 133 L HN 1.194 nan 8.230 nan 0.000 0.409 134 A N 6.576 129.391 122.820 -0.009 0.000 2.273 134 A HA 0.665 4.985 4.320 0.001 0.000 0.320 134 A C -0.502 176.960 177.584 -0.202 0.000 1.358 134 A CA -0.372 51.552 52.037 -0.188 0.000 0.910 134 A CB -0.133 18.780 19.000 -0.145 0.000 1.159 134 A HN 0.694 nan 8.150 nan 0.000 0.526 135 I N 2.429 122.830 120.570 -0.281 0.000 2.301 135 I HA 0.178 4.348 4.170 0.001 0.000 0.292 135 I C -0.499 175.488 176.117 -0.216 0.000 1.046 135 I CA -0.146 60.972 61.300 -0.304 0.000 1.282 135 I CB 0.822 38.501 38.000 -0.535 0.000 1.409 135 I HN 0.503 nan 8.210 nan 0.000 0.484 136 C N 5.311 124.535 119.300 -0.126 0.000 2.271 136 C HA 0.285 4.745 4.460 0.001 0.000 0.323 136 C C 0.354 175.327 174.990 -0.029 0.000 1.245 136 C CA -0.888 58.110 59.018 -0.032 0.000 1.548 136 C CB -0.711 27.079 27.740 0.083 0.000 2.214 136 C HN 0.989 nan 8.230 nan 0.000 0.477 137 N N 1.896 120.601 118.700 0.008 0.000 2.708 137 N HA -0.151 4.589 4.740 0.001 0.000 0.255 137 N C -0.582 175.080 175.510 0.253 0.000 1.046 137 N CA 0.736 53.845 53.050 0.098 0.000 0.715 137 N CB -0.871 37.530 38.487 -0.143 0.000 0.895 137 N HN 0.706 nan 8.380 nan 0.000 0.545 138 S N -0.130 115.765 115.700 0.327 0.000 2.536 138 S HA 0.687 5.157 4.470 0.001 0.000 0.287 138 S C -2.510 172.479 174.600 0.648 0.000 1.101 138 S CA -1.104 57.331 58.200 0.391 0.000 0.950 138 S CB 2.767 66.101 63.200 0.223 0.000 1.056 138 S HN 0.112 nan 8.310 nan 0.000 0.481 139 P HA 0.406 nan 4.420 nan 0.000 0.279 139 P C -0.213 177.433 177.300 0.577 0.000 1.252 139 P CA -0.542 62.915 63.100 0.596 0.000 0.811 139 P CB 1.096 33.156 31.700 0.599 0.000 1.035 140 A N 1.261 124.178 122.820 0.161 0.000 2.195 140 A HA 0.252 4.572 4.320 0.001 0.000 0.210 140 A C 0.831 178.426 177.584 0.019 0.000 1.165 140 A CA 0.785 52.722 52.037 -0.166 0.000 0.806 140 A CB -0.479 17.999 19.000 -0.869 0.000 0.847 140 A HN 0.705 nan 8.150 nan 0.000 0.482 141 S N -3.032 112.809 115.700 0.235 0.000 2.550 141 S HA 0.522 4.992 4.470 0.001 0.000 0.270 141 S C 0.174 175.030 174.600 0.426 0.000 1.145 141 S CA -0.445 57.891 58.200 0.227 0.000 0.852 141 S CB 0.947 64.164 63.200 0.029 0.000 1.119 141 S HN -0.068 nan 8.310 nan 0.000 0.465 142 M N 1.572 121.446 119.600 0.457 0.000 2.229 142 M HA 0.173 4.654 4.480 0.001 0.000 0.264 142 M C 2.167 178.680 176.300 0.356 0.000 1.063 142 M CA 1.385 56.926 55.300 0.401 0.000 1.114 142 M CB -0.740 32.060 32.600 0.333 0.000 1.387 142 M HN 0.874 nan 8.290 nan 0.000 0.420 143 R N -0.084 120.564 120.500 0.246 0.000 2.091 143 R HA -0.154 4.186 4.340 0.001 0.000 0.238 143 R C 1.886 178.304 176.300 0.197 0.000 1.136 143 R CA 1.583 57.796 56.100 0.188 0.000 0.959 143 R CB -0.396 29.971 30.300 0.111 0.000 0.856 143 R HN 0.353 nan 8.270 nan 0.000 0.437 144 L N -0.462 120.882 121.223 0.202 0.000 2.056 144 L HA -0.182 4.158 4.340 0.001 0.000 0.207 144 L C 2.473 179.498 176.870 0.257 0.000 1.078 144 L CA 1.132 56.080 54.840 0.179 0.000 0.749 144 L CB -0.651 41.494 42.059 0.143 0.000 0.901 144 L HN 0.462 nan 8.230 nan 0.000 0.433 145 W N 0.650 122.040 121.300 0.150 0.000 2.321 145 W HA -0.264 4.396 4.660 0.001 0.000 0.306 145 W C 2.356 178.949 176.519 0.124 0.000 1.217 145 W CA 1.951 59.387 57.345 0.153 0.000 1.257 145 W CB -0.062 29.507 29.460 0.181 0.000 1.145 145 W HN 0.128 nan 8.180 nan 0.000 0.509 146 S N 0.013 115.888 115.700 0.291 0.000 2.387 146 S HA -0.219 4.252 4.470 0.001 0.000 0.226 146 S C 1.601 176.296 174.600 0.159 0.000 1.026 146 S CA 1.590 59.939 58.200 0.247 0.000 0.972 146 S CB -0.402 63.083 63.200 0.475 0.000 0.814 146 S HN 0.401 nan 8.310 nan 0.000 0.477 147 E N 1.364 121.637 120.200 0.123 0.000 2.058 147 E HA -0.166 4.184 4.350 0.001 0.000 0.194 147 E C 2.117 178.720 176.600 0.005 0.000 0.997 147 E CA 1.075 57.514 56.400 0.065 0.000 0.801 147 E CB -0.269 29.462 29.700 0.053 0.000 0.746 147 E HN 0.461 nan 8.360 nan 0.000 0.450 148 A N 1.196 123.998 122.820 -0.030 0.000 1.940 148 A HA -0.172 4.148 4.320 0.001 0.000 0.219 148 A C 2.400 179.903 177.584 -0.136 0.000 1.176 148 A CA 2.004 53.985 52.037 -0.094 0.000 0.631 148 A CB -0.841 18.085 19.000 -0.123 0.000 0.814 148 A HN 0.446 nan 8.150 nan 0.000 0.446 149 A N -0.556 122.146 122.820 -0.196 0.000 1.902 149 A HA 0.129 4.449 4.320 0.001 0.000 0.217 149 A C 2.436 179.971 177.584 -0.081 0.000 1.181 149 A CA 1.923 53.857 52.037 -0.172 0.000 0.623 149 A CB -1.403 17.375 19.000 -0.371 0.000 0.818 149 A HN 0.754 nan 8.150 nan 0.000 0.443 150 G N -0.170 108.606 108.800 -0.040 0.000 2.418 150 G HA2 -0.243 3.718 3.960 0.001 0.000 0.217 150 G HA3 -0.243 3.718 3.960 0.001 0.000 0.217 150 G C 1.130 176.018 174.900 -0.020 0.000 1.158 150 G CA 1.240 46.329 45.100 -0.019 0.000 0.771 150 G HN 0.461 nan 8.290 nan 0.000 0.545 151 D N 0.554 120.939 120.400 -0.026 0.000 2.097 151 D HA -0.064 4.577 4.640 0.001 0.000 0.195 151 D C 2.637 178.917 176.300 -0.032 0.000 0.989 151 D CA 0.513 54.496 54.000 -0.029 0.000 0.827 151 D CB -0.317 40.458 40.800 -0.042 0.000 0.966 151 D HN 0.294 nan 8.370 nan 0.000 0.456 152 L N 0.315 121.505 121.223 -0.054 0.000 2.093 152 L HA -0.087 4.254 4.340 0.001 0.000 0.208 152 L C 2.613 179.520 176.870 0.060 0.000 1.085 152 L CA 0.749 55.527 54.840 -0.102 0.000 0.755 152 L CB -0.251 41.599 42.059 -0.348 0.000 0.904 152 L HN -0.031 nan 8.230 nan 0.000 0.435 153 R N 0.578 121.149 120.500 0.118 0.000 2.096 153 R HA -0.171 4.169 4.340 0.001 0.000 0.235 153 R C 2.257 178.583 176.300 0.044 0.000 1.127 153 R CA 1.389 57.542 56.100 0.089 0.000 0.968 153 R CB -0.216 30.050 30.300 -0.056 0.000 0.861 153 R HN 0.321 nan 8.270 nan 0.000 0.440 154 A N 0.433 123.264 122.820 0.018 0.000 2.070 154 A HA -0.158 4.162 4.320 0.001 0.000 0.220 154 A C 1.775 179.372 177.584 0.022 0.000 1.159 154 A CA 1.219 53.263 52.037 0.012 0.000 0.656 154 A CB -0.196 18.804 19.000 0.000 0.000 0.800 154 A HN 0.522 nan 8.150 nan 0.000 0.453 155 Q N -0.788 119.032 119.800 0.034 0.000 2.408 155 Q HA 0.282 4.622 4.340 0.001 0.000 0.205 155 Q C 0.030 176.066 176.000 0.060 0.000 0.919 155 Q CA -0.289 55.540 55.803 0.043 0.000 0.932 155 Q CB 0.082 28.845 28.738 0.043 0.000 1.058 155 Q HN 0.590 nan 8.270 nan 0.000 0.517 156 L N 1.808 123.078 121.223 0.077 0.000 2.476 156 L HA 0.148 4.488 4.340 0.001 0.000 0.264 156 L C -1.984 174.914 176.870 0.047 0.000 1.224 156 L CA -1.937 52.950 54.840 0.079 0.000 0.821 156 L CB -0.092 42.033 42.059 0.111 0.000 1.101 156 L HN -0.102 nan 8.230 nan 0.000 0.488 157 P HA -0.017 nan 4.420 nan 0.000 0.266 157 P C -0.030 177.287 177.300 0.028 0.000 1.195 157 P CA 0.024 63.138 63.100 0.024 0.000 0.768 157 P CB 0.758 32.468 31.700 0.017 0.000 0.838 158 A N 3.359 126.192 122.820 0.022 0.000 1.948 158 A HA -0.256 4.064 4.320 0.001 0.000 0.220 158 A C 1.751 179.350 177.584 0.024 0.000 1.177 158 A CA 1.873 53.922 52.037 0.020 0.000 0.636 158 A CB -1.015 17.994 19.000 0.014 0.000 0.815 158 A HN 0.596 nan 8.150 nan 0.000 0.449 159 E N -0.730 119.486 120.200 0.027 0.000 2.208 159 E HA -0.049 4.301 4.350 0.001 0.000 0.193 159 E C 1.974 178.602 176.600 0.046 0.000 0.988 159 E CA 1.472 57.892 56.400 0.033 0.000 0.828 159 E CB -0.371 29.348 29.700 0.032 0.000 0.763 159 E HN 0.625 nan 8.360 nan 0.000 0.478 160 T N 0.325 114.907 114.554 0.046 0.000 2.809 160 T HA -0.082 4.268 4.350 0.001 0.000 0.260 160 T C 1.832 176.567 174.700 0.058 0.000 1.039 160 T CA 1.047 63.181 62.100 0.057 0.000 1.141 160 T CB -0.135 68.770 68.868 0.062 0.000 0.869 160 T HN 0.094 nan 8.240 nan 0.000 0.437 161 R N 1.276 121.805 120.500 0.048 0.000 2.091 161 R HA -0.090 4.251 4.340 0.001 0.000 0.238 161 R C 2.497 178.815 176.300 0.029 0.000 1.136 161 R CA 1.548 57.665 56.100 0.028 0.000 0.959 161 R CB -0.467 29.846 30.300 0.021 0.000 0.856 161 R HN 0.370 nan 8.270 nan 0.000 0.437 162 A N 0.545 123.386 122.820 0.035 0.000 1.898 162 A HA -0.063 4.257 4.320 0.001 0.000 0.216 162 A C 2.360 179.981 177.584 0.062 0.000 1.181 162 A CA 1.557 53.612 52.037 0.030 0.000 0.620 162 A CB -0.749 18.264 19.000 0.020 0.000 0.819 162 A HN 0.552 nan 8.150 nan 0.000 0.442 163 A N -0.189 122.698 122.820 0.112 0.000 1.902 163 A HA -0.027 4.294 4.320 0.001 0.000 0.217 163 A C 2.183 179.965 177.584 0.329 0.000 1.181 163 A CA 1.483 53.663 52.037 0.238 0.000 0.623 163 A CB -0.604 18.520 19.000 0.206 0.000 0.818 163 A HN 0.467 nan 8.150 nan 0.000 0.443 164 L N -0.579 120.764 121.223 0.199 0.000 1.994 164 L HA -0.197 4.143 4.340 0.001 0.000 0.208 164 L C 2.273 179.277 176.870 0.223 0.000 1.071 164 L CA 1.571 56.555 54.840 0.240 0.000 0.745 164 L CB -0.748 41.293 42.059 -0.029 0.000 0.892 164 L HN 0.289 nan 8.230 nan 0.000 0.431 165 D N -0.314 120.133 120.400 0.078 0.000 2.092 165 D HA -0.207 4.434 4.640 0.001 0.000 0.193 165 D C 2.219 178.524 176.300 0.008 0.000 0.994 165 D CA 1.152 55.166 54.000 0.024 0.000 0.828 165 D CB -0.218 40.578 40.800 -0.007 0.000 0.963 165 D HN 0.169 nan 8.370 nan 0.000 0.450 166 R N 0.083 120.571 120.500 -0.020 0.000 2.073 166 R HA -0.150 4.191 4.340 0.001 0.000 0.234 166 R C 2.121 178.287 176.300 -0.223 0.000 1.134 166 R CA 1.300 57.311 56.100 -0.147 0.000 0.952 166 R CB -0.241 29.922 30.300 -0.229 0.000 0.850 166 R HN 0.364 nan 8.270 nan 0.000 0.433 167 H N 0.139 119.211 119.070 0.003 0.000 2.428 167 H HA -0.018 4.538 4.556 0.000 0.000 0.296 167 H C 1.882 177.105 175.328 -0.175 0.000 1.062 167 H CA 1.308 57.309 56.048 -0.080 0.000 1.350 167 H CB 0.140 29.884 29.762 -0.030 0.000 1.403 167 H HN 0.437 nan 8.280 nan 0.000 0.533 168 E N 0.780 120.958 120.200 -0.037 0.000 2.077 168 E HA -0.112 4.238 4.350 0.001 0.000 0.193 168 E C 2.452 179.022 176.600 -0.050 0.000 0.989 168 E CA 0.862 57.222 56.400 -0.067 0.000 0.800 168 E CB 0.016 29.731 29.700 0.025 0.000 0.746 168 E HN 0.363 nan 8.360 nan 0.000 0.452 169 A N 1.170 123.963 122.820 -0.046 0.000 1.940 169 A HA -0.121 4.199 4.320 0.001 0.000 0.219 169 A C 2.279 179.829 177.584 -0.056 0.000 1.176 169 A CA 1.761 53.768 52.037 -0.050 0.000 0.631 169 A CB -0.445 18.522 19.000 -0.056 0.000 0.814 169 A HN 0.293 nan 8.150 nan 0.000 0.446 170 A N -2.399 120.376 122.820 -0.074 0.000 2.132 170 A HA 0.411 4.732 4.320 0.001 0.000 0.213 170 A C 1.964 179.525 177.584 -0.038 0.000 1.154 170 A CA 1.233 53.232 52.037 -0.063 0.000 0.753 170 A CB -0.707 18.237 19.000 -0.094 0.000 0.826 170 A HN 1.869 nan 8.150 nan 0.000 0.469 171 G N -0.684 108.088 108.800 -0.046 0.000 2.179 171 G HA2 -0.287 3.673 3.960 0.001 0.000 0.260 171 G HA3 -0.287 3.673 3.960 0.001 0.000 0.260 171 G C 0.644 175.518 174.900 -0.042 0.000 0.977 171 G CA 0.981 46.054 45.100 -0.046 0.000 0.641 171 G HN 1.366 nan 8.290 nan 0.000 0.533 172 T N -0.116 114.437 114.554 -0.000 0.000 4.058 172 T HA 0.501 4.851 4.350 0.001 0.000 0.252 172 T C 1.725 176.412 174.700 -0.022 0.000 1.264 172 T CA 0.174 62.316 62.100 0.070 0.000 1.094 172 T CB -0.528 68.471 68.868 0.218 0.000 1.316 172 T HN 1.009 nan 8.240 nan 0.000 0.872 173 I N -1.436 119.025 120.570 -0.182 0.000 3.646 173 I HA 0.152 4.322 4.170 0.001 0.000 0.301 173 I C 1.467 177.537 176.117 -0.078 0.000 1.276 173 I CA -0.129 60.897 61.300 -0.457 0.000 1.254 173 I CB -0.547 37.132 38.000 -0.535 0.000 1.020 173 I HN 0.367 nan 8.210 nan 0.000 0.473 174 T N -3.577 110.980 114.554 0.007 0.000 3.085 174 T HA 0.129 4.480 4.350 0.001 0.000 0.264 174 T C 0.779 175.501 174.700 0.036 0.000 1.019 174 T CA -0.246 61.885 62.100 0.051 0.000 0.910 174 T CB -0.569 68.312 68.868 0.022 0.000 1.059 174 T HN 0.391 nan 8.240 nan 0.000 0.542 175 H N 2.820 121.847 119.070 -0.072 0.000 2.897 175 H HA 0.102 4.659 4.556 0.000 0.000 0.347 175 H C -1.745 173.519 175.328 -0.106 0.000 1.068 175 H CA -1.116 54.849 56.048 -0.138 0.000 1.426 175 H CB 1.511 31.036 29.762 -0.394 0.000 1.410 175 H HN -0.038 nan 8.280 nan 0.000 0.597 176 P HA -0.162 nan 4.420 nan 0.000 0.216 176 P C 0.923 178.251 177.300 0.046 0.000 1.150 176 P CA 1.317 64.353 63.100 -0.107 0.000 0.843 176 P CB 0.357 31.945 31.700 -0.186 0.000 0.787 177 D N -2.134 118.402 120.400 0.226 0.000 2.117 177 D HA -0.185 4.455 4.640 0.001 0.000 0.197 177 D C 1.876 178.236 176.300 0.100 0.000 0.987 177 D CA 1.166 55.267 54.000 0.169 0.000 0.829 177 D CB -0.928 39.996 40.800 0.207 0.000 0.961 177 D HN 0.227 nan 8.370 nan 0.000 0.460 178 Y N 1.203 121.440 120.300 -0.104 0.000 2.220 178 Y HA -0.058 4.493 4.550 0.001 0.000 0.291 178 Y C 2.191 178.115 175.900 0.040 0.000 1.129 178 Y CA 1.081 59.170 58.100 -0.019 0.000 1.161 178 Y CB -0.257 38.172 38.460 -0.052 0.000 0.997 178 Y HN -0.107 nan 8.280 nan 0.000 0.522 179 L N -0.202 121.078 121.223 0.094 0.000 2.046 179 L HA -0.280 4.060 4.340 0.001 0.000 0.208 179 L C 2.423 179.274 176.870 -0.032 0.000 1.077 179 L CA 1.677 56.529 54.840 0.020 0.000 0.747 179 L CB -0.698 41.382 42.059 0.034 0.000 0.896 179 L HN 0.303 nan 8.230 nan 0.000 0.432 180 Q N -0.260 119.535 119.800 -0.008 0.000 2.084 180 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 180 Q C 2.445 178.445 176.000 -0.001 0.000 0.978 180 Q CA 1.648 57.451 55.803 0.000 0.000 0.844 180 Q CB -0.232 28.517 28.738 0.019 0.000 0.898 180 Q HN 0.561 nan 8.270 nan 0.000 0.426 181 A N 0.838 123.644 122.820 -0.023 0.000 1.929 181 A HA -0.033 4.287 4.320 0.001 0.000 0.216 181 A C 2.248 179.842 177.584 0.016 0.000 1.176 181 A CA 1.374 53.409 52.037 -0.004 0.000 0.628 181 A CB -0.634 18.360 19.000 -0.010 0.000 0.816 181 A HN 0.382 nan 8.150 nan 0.000 0.444 182 A N -0.024 122.727 122.820 -0.116 0.000 1.898 182 A HA 0.197 4.518 4.320 0.001 0.000 0.216 182 A C 2.481 180.122 177.584 0.096 0.000 1.181 182 A CA 1.916 53.933 52.037 -0.034 0.000 0.620 182 A CB -0.958 17.885 19.000 -0.261 0.000 0.819 182 A HN 1.002 nan 8.150 nan 0.000 0.442 183 A N -0.298 122.547 122.820 0.041 0.000 1.933 183 A HA -0.139 4.181 4.320 0.001 0.000 0.218 183 A C 1.952 179.635 177.584 0.164 0.000 1.175 183 A CA 2.122 54.213 52.037 0.090 0.000 0.628 183 A CB -0.448 18.561 19.000 0.015 0.000 0.814 183 A HN 0.538 nan 8.150 nan 0.000 0.444 184 E N -0.586 119.681 120.200 0.112 0.000 2.077 184 E HA -0.187 4.163 4.350 0.001 0.000 0.193 184 E C 1.623 178.279 176.600 0.093 0.000 0.989 184 E CA 1.468 57.912 56.400 0.074 0.000 0.800 184 E CB -0.530 29.201 29.700 0.050 0.000 0.746 184 E HN 0.569 nan 8.360 nan 0.000 0.452 185 F N -0.178 119.818 119.950 0.076 0.000 2.095 185 F HA -0.258 4.270 4.527 0.001 0.000 0.298 185 F C 2.188 178.045 175.800 0.094 0.000 1.104 185 F CA 2.004 60.096 58.000 0.153 0.000 1.232 185 F CB -0.549 38.644 39.000 0.322 0.000 0.987 185 F HN 0.225 nan 8.300 nan 0.000 0.475 186 Y N 1.202 121.637 120.300 0.225 0.000 2.128 186 Y HA -0.220 4.331 4.550 0.001 0.000 0.284 186 Y C 2.478 178.331 175.900 -0.078 0.000 1.154 186 Y CA 2.008 60.157 58.100 0.082 0.000 1.149 186 Y CB -0.571 37.906 38.460 0.029 0.000 0.976 186 Y HN -0.046 nan 8.280 nan 0.000 0.505 187 R N -0.176 120.228 120.500 -0.160 0.000 2.148 187 R HA -0.063 4.278 4.340 0.001 0.000 0.227 187 R C 2.314 178.385 176.300 -0.382 0.000 1.103 187 R CA 1.345 57.268 56.100 -0.295 0.000 0.983 187 R CB -0.147 30.087 30.300 -0.110 0.000 0.874 187 R HN 0.394 nan 8.270 nan 0.000 0.451 188 R N -0.895 119.318 120.500 -0.477 0.000 2.100 188 R HA 0.019 4.359 4.340 0.001 0.000 0.220 188 R C 1.317 177.145 176.300 -0.787 0.000 1.091 188 R CA 0.858 56.512 56.100 -0.743 0.000 0.986 188 R CB 0.130 29.770 30.300 -1.100 0.000 0.888 188 R HN 0.333 nan 8.270 nan 0.000 0.444 189 H N -1.514 117.334 119.070 -0.369 0.000 3.046 189 H HA 0.222 4.778 4.556 0.000 0.000 0.262 189 H C 1.510 176.744 175.328 -0.156 0.000 1.044 189 H CA 0.306 56.171 56.048 -0.304 0.000 1.209 189 H CB 0.966 30.361 29.762 -0.612 0.000 1.507 189 H HN -0.044 nan 8.280 nan 0.000 0.507 190 V N -0.488 119.320 119.914 -0.176 0.000 2.743 190 V HA 0.105 4.226 4.120 0.001 0.000 0.237 190 V C 0.695 176.619 176.094 -0.283 0.000 1.113 190 V CA 0.655 62.876 62.300 -0.133 0.000 1.141 190 V CB 1.079 32.803 31.823 -0.165 0.000 0.873 190 V HN 0.358 nan 8.190 nan 0.000 0.486 191 C N 0.966 119.874 119.300 -0.655 0.000 2.620 191 C HA 0.473 4.933 4.460 0.001 0.000 0.356 191 C C 1.209 175.908 174.990 -0.485 0.000 1.082 191 C CA -0.655 58.026 59.018 -0.562 0.000 1.293 191 C CB 0.662 27.957 27.740 -0.741 0.000 1.836 191 C HN 0.501 nan 8.230 nan 0.000 0.453 192 R N 3.033 123.352 120.500 -0.302 0.000 2.310 192 R HA 0.152 4.492 4.340 0.001 0.000 0.202 192 R C 0.265 176.457 176.300 -0.180 0.000 0.933 192 R CA 0.273 56.232 56.100 -0.236 0.000 1.054 192 R CB 0.268 30.463 30.300 -0.176 0.000 0.985 192 R HN 0.561 nan 8.270 nan 0.000 0.489 193 V N 2.048 121.852 119.914 -0.183 0.000 2.432 193 V HA 0.138 4.258 4.120 0.001 0.000 0.271 193 V C 0.015 176.043 176.094 -0.111 0.000 1.046 193 V CA -0.267 61.953 62.300 -0.132 0.000 0.945 193 V CB 1.583 33.328 31.823 -0.131 0.000 0.992 193 V HN -0.131 nan 8.190 nan 0.000 0.471 194 V N 7.169 127.037 119.914 -0.077 0.000 2.444 194 V HA 0.466 4.586 4.120 0.001 0.000 0.294 194 V C -1.518 174.554 176.094 -0.037 0.000 1.022 194 V CA -1.230 61.040 62.300 -0.049 0.000 0.850 194 V CB 1.651 33.448 31.823 -0.043 0.000 0.992 194 V HN 0.881 nan 8.190 nan 0.000 0.426 195 P HA 0.264 nan 4.420 nan 0.000 0.274 195 P C -0.077 177.209 177.300 -0.023 0.000 1.246 195 P CA -0.342 62.748 63.100 -0.018 0.000 0.795 195 P CB 0.387 32.080 31.700 -0.012 0.000 1.006 196 T N 3.146 117.696 114.554 -0.007 0.000 2.822 196 T HA 0.098 4.448 4.350 0.001 0.000 0.288 196 T C -2.040 172.667 174.700 0.010 0.000 0.991 196 T CA -0.111 61.977 62.100 -0.019 0.000 1.176 196 T CB -0.872 68.009 68.868 0.020 0.000 0.951 196 T HN 0.363 nan 8.240 nan 0.000 0.526 197 P HA 0.028 nan 4.420 nan 0.000 0.264 197 P C 0.768 178.122 177.300 0.090 0.000 1.179 197 P CA -0.073 63.048 63.100 0.036 0.000 0.763 197 P CB 0.517 32.234 31.700 0.028 0.000 0.806 198 Q N 2.494 122.326 119.800 0.053 0.000 2.135 198 Q HA -0.232 4.108 4.340 0.001 0.000 0.204 198 Q C 1.122 177.156 176.000 0.057 0.000 0.981 198 Q CA 2.023 57.854 55.803 0.046 0.000 0.856 198 Q CB -0.737 28.012 28.738 0.018 0.000 0.902 198 Q HN 0.396 nan 8.270 nan 0.000 0.425 199 D N -0.851 119.586 120.400 0.062 0.000 2.133 199 D HA -0.177 4.464 4.640 0.001 0.000 0.195 199 D C 1.450 177.809 176.300 0.099 0.000 0.997 199 D CA 1.047 55.077 54.000 0.051 0.000 0.840 199 D CB -0.382 40.452 40.800 0.057 0.000 0.947 199 D HN 0.306 nan 8.370 nan 0.000 0.452 200 F N 1.302 121.282 119.950 0.049 0.000 2.113 200 F HA -0.079 4.449 4.527 0.001 0.000 0.297 200 F C 2.278 178.069 175.800 -0.016 0.000 1.103 200 F CA 1.401 59.439 58.000 0.064 0.000 1.248 200 F CB -0.400 38.644 39.000 0.074 0.000 0.999 200 F HN -0.056 nan 8.300 nan 0.000 0.475 201 A N 0.053 123.015 122.820 0.238 0.000 1.917 201 A HA -0.254 4.067 4.320 0.001 0.000 0.219 201 A C 1.961 179.524 177.584 -0.034 0.000 1.182 201 A CA 2.242 54.335 52.037 0.093 0.000 0.633 201 A CB -1.062 17.976 19.000 0.064 0.000 0.819 201 A HN 0.460 nan 8.150 nan 0.000 0.448 202 D N -0.467 119.903 120.400 -0.051 0.000 2.117 202 D HA -0.064 4.577 4.640 0.001 0.000 0.198 202 D C 2.279 178.477 176.300 -0.169 0.000 0.982 202 D CA 1.442 55.381 54.000 -0.102 0.000 0.828 202 D CB -0.430 40.311 40.800 -0.099 0.000 0.967 202 D HN 0.361 nan 8.370 nan 0.000 0.464 203 S N -0.155 115.411 115.700 -0.224 0.000 2.359 203 S HA -0.109 4.362 4.470 0.001 0.000 0.224 203 S C 2.256 176.650 174.600 -0.344 0.000 1.035 203 S CA 0.615 58.628 58.200 -0.313 0.000 1.018 203 S CB -0.143 62.816 63.200 -0.403 0.000 0.876 203 S HN 0.073 nan 8.310 nan 0.000 0.448 204 V N 1.732 121.432 119.914 -0.357 0.000 2.358 204 V HA -0.161 3.959 4.120 0.001 0.000 0.246 204 V C 2.567 178.531 176.094 -0.216 0.000 1.047 204 V CA 1.613 63.724 62.300 -0.315 0.000 1.035 204 V CB -1.141 30.550 31.823 -0.219 0.000 0.658 204 V HN 0.528 nan 8.190 nan 0.000 0.452 205 A N 0.991 123.715 122.820 -0.160 0.000 1.877 205 A HA -0.290 4.030 4.320 0.001 0.000 0.216 205 A C 2.198 179.710 177.584 -0.121 0.000 1.186 205 A CA 2.136 54.101 52.037 -0.121 0.000 0.620 205 A CB -0.530 18.413 19.000 -0.094 0.000 0.822 205 A HN 0.710 nan 8.150 nan 0.000 0.443 206 Q N -0.866 118.854 119.800 -0.132 0.000 2.119 206 Q HA -0.126 4.214 4.340 0.001 0.000 0.201 206 Q C 1.947 177.891 176.000 -0.093 0.000 0.972 206 Q CA 1.915 57.655 55.803 -0.105 0.000 0.847 206 Q CB -0.647 28.030 28.738 -0.102 0.000 0.903 206 Q HN 0.523 nan 8.270 nan 0.000 0.433 207 M N 0.879 120.387 119.600 -0.152 0.000 2.077 207 M HA -0.144 4.336 4.480 0.001 0.000 0.261 207 M C 1.592 177.820 176.300 -0.120 0.000 1.070 207 M CA 2.028 57.231 55.300 -0.161 0.000 1.125 207 M CB -0.388 32.029 32.600 -0.305 0.000 1.339 207 M HN 0.409 nan 8.290 nan 0.000 0.409 208 E N 0.181 120.298 120.200 -0.138 0.000 2.153 208 E HA -0.145 4.206 4.350 0.001 0.000 0.194 208 E C 1.963 178.521 176.600 -0.071 0.000 0.988 208 E CA 1.228 57.570 56.400 -0.097 0.000 0.811 208 E CB -0.202 29.437 29.700 -0.101 0.000 0.746 208 E HN 0.665 nan 8.360 nan 0.000 0.466 209 A N 0.982 123.758 122.820 -0.073 0.000 1.940 209 A HA -0.151 4.169 4.320 0.001 0.000 0.219 209 A C 1.467 179.019 177.584 -0.055 0.000 1.176 209 A CA 1.138 53.135 52.037 -0.067 0.000 0.631 209 A CB 0.206 19.159 19.000 -0.078 0.000 0.814 209 A HN 0.050 nan 8.150 nan 0.000 0.446 210 E N -1.039 119.144 120.200 -0.028 0.000 3.074 210 E HA 0.182 4.532 4.350 0.001 0.000 0.287 210 E C -2.684 173.942 176.600 0.044 0.000 1.194 210 E CA -1.361 55.050 56.400 0.018 0.000 0.836 210 E CB 1.202 30.920 29.700 0.030 0.000 1.468 210 E HN 0.273 nan 8.360 nan 0.000 0.383 211 P HA 0.103 nan 4.420 nan 0.000 0.256 211 P C 0.959 178.281 177.300 0.036 0.000 1.384 211 P CA -0.052 63.067 63.100 0.032 0.000 0.879 211 P CB 0.289 32.016 31.700 0.044 0.000 1.403 212 T N 0.460 115.017 114.554 0.005 0.000 2.594 212 T HA -0.164 4.186 4.350 0.001 0.000 0.266 212 T C 1.866 176.423 174.700 -0.239 0.000 1.070 212 T CA 2.052 64.124 62.100 -0.047 0.000 1.166 212 T CB -0.844 68.017 68.868 -0.011 0.000 0.862 212 T HN -0.044 nan 8.240 nan 0.000 0.436 213 V N -0.165 119.508 119.914 -0.402 0.000 2.323 213 V HA -0.115 4.005 4.120 0.001 0.000 0.244 213 V C 1.995 177.878 176.094 -0.352 0.000 1.041 213 V CA 1.631 63.545 62.300 -0.643 0.000 1.025 213 V CB -0.752 30.695 31.823 -0.627 0.000 0.656 213 V HN 0.478 nan 8.190 nan 0.000 0.451 214 Y N 0.907 121.031 120.300 -0.293 0.000 2.145 214 Y HA -0.306 4.244 4.550 0.000 0.000 0.286 214 Y C 2.713 178.527 175.900 -0.145 0.000 1.145 214 Y CA 2.359 60.324 58.100 -0.225 0.000 1.148 214 Y CB -0.503 37.857 38.460 -0.166 0.000 0.981 214 Y HN 0.474 nan 8.280 nan 0.000 0.507 215 H N -0.933 118.062 119.070 -0.125 0.000 2.387 215 H HA -0.096 4.460 4.556 0.000 0.000 0.299 215 H C 1.974 177.194 175.328 -0.180 0.000 1.090 215 H CA 2.351 58.310 56.048 -0.149 0.000 1.332 215 H CB -0.270 29.472 29.762 -0.033 0.000 1.386 215 H HN 0.321 nan 8.280 nan 0.000 0.516 216 T N 0.015 114.441 114.554 -0.214 0.000 2.770 216 T HA -0.068 4.283 4.350 0.001 0.000 0.263 216 T C 2.086 176.655 174.700 -0.218 0.000 1.039 216 T CA 1.592 63.581 62.100 -0.185 0.000 1.142 216 T CB -0.074 68.765 68.868 -0.047 0.000 0.868 216 T HN 0.313 nan 8.240 nan 0.000 0.435 217 M N 0.591 120.022 119.600 -0.282 0.000 2.248 217 M HA 0.102 4.583 4.480 0.001 0.000 0.265 217 M C 2.266 178.352 176.300 -0.357 0.000 1.079 217 M CA 1.184 56.311 55.300 -0.289 0.000 1.150 217 M CB -0.230 32.136 32.600 -0.390 0.000 1.366 217 M HN 0.172 nan 8.290 nan 0.000 0.433 218 N N -0.261 118.136 118.700 -0.505 0.000 2.258 218 N HA 0.146 4.886 4.740 0.001 0.000 0.183 218 N C 0.472 175.719 175.510 -0.439 0.000 1.029 218 N CA 1.298 54.030 53.050 -0.530 0.000 0.857 218 N CB 0.524 38.492 38.487 -0.865 0.000 1.008 218 N HN 0.336 nan 8.380 nan 0.000 0.433 219 G N -0.930 107.546 108.800 -0.540 0.000 2.603 219 G HA2 -0.125 3.836 3.960 0.001 0.000 0.686 219 G HA3 -0.125 3.836 3.960 0.001 0.000 0.686 219 G C -2.356 172.404 174.900 -0.234 0.000 1.286 219 G CA -0.215 44.646 45.100 -0.397 0.000 0.871 219 G HN 0.194 nan 8.290 nan 0.000 0.568 220 P HA 0.083 nan 4.420 nan 0.000 0.261 220 P C 0.353 177.707 177.300 0.089 0.000 1.268 220 P CA 0.050 63.220 63.100 0.118 0.000 0.833 220 P CB 0.189 32.011 31.700 0.205 0.000 1.231 221 N N 1.575 120.311 118.700 0.060 0.000 2.475 221 N HA -0.050 4.690 4.740 0.001 0.000 0.267 221 N C 1.134 176.695 175.510 0.085 0.000 1.169 221 N CA 0.241 53.350 53.050 0.099 0.000 0.947 221 N CB 1.136 39.696 38.487 0.121 0.000 1.061 221 N HN -0.143 nan 8.380 nan 0.000 0.466 222 E N 3.256 123.505 120.200 0.081 0.000 2.097 222 E HA -0.174 4.176 4.350 0.001 0.000 0.196 222 E C 0.468 176.846 176.600 -0.370 0.000 1.000 222 E CA 2.016 58.341 56.400 -0.125 0.000 0.804 222 E CB -0.019 29.642 29.700 -0.066 0.000 0.740 222 E HN 0.711 nan 8.360 nan 0.000 0.454 223 F N -1.697 118.259 119.950 0.010 0.000 2.740 223 F HA 0.285 4.812 4.527 0.000 0.000 0.304 223 F C 0.620 176.221 175.800 -0.332 0.000 1.098 223 F CA -0.055 57.825 58.000 -0.199 0.000 1.258 223 F CB 0.617 39.452 39.000 -0.276 0.000 1.061 223 F HN -0.059 nan 8.300 nan 0.000 0.598 224 H N -0.380 118.831 119.070 0.234 0.000 2.690 224 H HA 0.445 5.001 4.556 0.000 0.000 0.368 224 H C -0.660 174.773 175.328 0.175 0.000 1.150 224 H CA -0.810 55.373 56.048 0.225 0.000 1.174 224 H CB 2.520 32.381 29.762 0.165 0.000 1.684 224 H HN -0.405 nan 8.280 nan 0.000 0.538 225 V N 3.606 123.696 119.914 0.294 0.000 2.405 225 V HA -0.037 4.083 4.120 0.001 0.000 0.264 225 V C 1.486 177.637 176.094 0.094 0.000 1.048 225 V CA 0.041 62.415 62.300 0.123 0.000 0.966 225 V CB 0.539 32.404 31.823 0.070 0.000 1.015 225 V HN 0.682 nan 8.190 nan 0.000 0.477 226 V N 2.459 122.390 119.914 0.027 0.000 3.621 226 V HA 0.458 4.578 4.120 0.001 0.000 0.285 226 V C 1.132 177.194 176.094 -0.053 0.000 1.346 226 V CA 0.667 62.971 62.300 0.007 0.000 1.104 226 V CB -0.336 31.494 31.823 0.013 0.000 0.913 226 V HN 0.684 nan 8.190 nan 0.000 0.432 227 G N 1.390 110.123 108.800 -0.113 0.000 2.516 227 G HA2 0.283 4.243 3.960 0.001 0.000 0.276 227 G HA3 0.283 4.243 3.960 0.001 0.000 0.276 227 G C 1.118 175.976 174.900 -0.069 0.000 1.390 227 G CA 0.612 45.623 45.100 -0.148 0.000 1.050 227 G HN 0.528 nan 8.290 nan 0.000 0.519 228 T N -1.612 112.908 114.554 -0.057 0.000 3.007 228 T HA -0.039 4.311 4.350 0.001 0.000 0.270 228 T C 2.071 176.795 174.700 0.039 0.000 1.107 228 T CA 0.762 62.870 62.100 0.014 0.000 1.118 228 T CB -0.186 68.715 68.868 0.054 0.000 0.889 228 T HN 0.181 nan 8.240 nan 0.000 0.506 229 L N 0.915 122.129 121.223 -0.015 0.000 2.610 229 L HA 0.269 4.609 4.340 0.001 0.000 0.232 229 L C 2.743 179.689 176.870 0.125 0.000 1.149 229 L CA 0.234 55.100 54.840 0.044 0.000 0.872 229 L CB -0.613 41.373 42.059 -0.121 0.000 0.992 229 L HN 0.443 nan 8.230 nan 0.000 0.447 230 G N -0.312 108.542 108.800 0.089 0.000 2.462 230 G HA2 -0.241 3.719 3.960 0.001 0.000 0.220 230 G HA3 -0.241 3.719 3.960 0.001 0.000 0.220 230 G C 0.962 175.956 174.900 0.157 0.000 1.121 230 G CA 0.694 45.861 45.100 0.113 0.000 0.758 230 G HN 0.294 nan 8.290 nan 0.000 0.559 231 D N -1.518 118.980 120.400 0.163 0.000 2.363 231 D HA 0.105 4.745 4.640 0.001 0.000 0.214 231 D C 0.155 176.565 176.300 0.184 0.000 1.093 231 D CA -0.878 53.209 54.000 0.145 0.000 0.837 231 D CB 0.011 40.871 40.800 0.099 0.000 0.948 231 D HN 0.409 nan 8.370 nan 0.000 0.507 232 W N 1.882 123.224 121.300 0.071 0.000 2.193 232 W HA 0.243 4.903 4.660 0.000 0.000 0.338 232 W C 0.141 176.711 176.519 0.084 0.000 1.310 232 W CA 0.555 57.952 57.345 0.088 0.000 1.243 232 W CB 0.583 30.110 29.460 0.111 0.000 1.165 232 W HN -0.256 nan 8.180 nan 0.000 0.566 233 S N 4.443 119.584 115.700 -0.931 0.000 2.535 233 S HA 0.330 4.800 4.470 0.001 0.000 0.272 233 S C -0.961 172.927 174.600 -1.187 0.000 1.149 233 S CA -0.626 56.948 58.200 -1.043 0.000 0.888 233 S CB 1.601 64.553 63.200 -0.413 0.000 1.110 233 S HN 0.693 nan 8.310 nan 0.000 0.463 234 V N 6.261 125.553 119.914 -1.037 0.000 3.528 234 V HA 0.350 4.471 4.120 0.001 0.000 0.294 234 V C 1.402 177.359 176.094 -0.228 0.000 1.404 234 V CA 0.252 62.278 62.300 -0.457 0.000 1.065 234 V CB -0.474 31.274 31.823 -0.125 0.000 0.904 234 V HN 0.890 nan 8.190 nan 0.000 0.435 235 I N 1.750 122.159 120.570 -0.268 0.000 2.194 235 I HA -0.220 3.950 4.170 0.001 0.000 0.246 235 I C 2.183 178.194 176.117 -0.177 0.000 1.093 235 I CA 2.280 63.471 61.300 -0.183 0.000 1.355 235 I CB -0.373 37.520 38.000 -0.180 0.000 1.046 235 I HN 0.539 nan 8.210 nan 0.000 0.413 236 D N 0.692 120.990 120.400 -0.171 0.000 2.363 236 D HA -0.141 4.500 4.640 0.001 0.000 0.220 236 D C 1.890 178.133 176.300 -0.095 0.000 0.994 236 D CA 0.779 54.690 54.000 -0.149 0.000 0.890 236 D CB -0.277 40.449 40.800 -0.124 0.000 0.906 236 D HN 0.336 nan 8.370 nan 0.000 0.530 237 R N -0.283 120.177 120.500 -0.067 0.000 2.290 237 R HA 0.298 4.638 4.340 0.001 0.000 0.197 237 R C 2.155 178.468 176.300 0.023 0.000 0.913 237 R CA -0.151 55.939 56.100 -0.017 0.000 1.040 237 R CB 0.116 30.415 30.300 -0.002 0.000 0.992 237 R HN 0.198 nan 8.270 nan 0.000 0.500 238 L N 1.098 122.344 121.223 0.039 0.000 2.127 238 L HA -0.120 4.221 4.340 0.001 0.000 0.211 238 L C -0.762 176.172 176.870 0.107 0.000 1.089 238 L CA 1.397 56.307 54.840 0.116 0.000 0.757 238 L CB -1.265 40.909 42.059 0.193 0.000 0.899 238 L HN 0.039 nan 8.230 nan 0.000 0.434 239 P HA -0.125 nan 4.420 nan 0.000 0.222 239 P C 0.711 178.043 177.300 0.053 0.000 1.147 239 P CA 1.143 64.284 63.100 0.068 0.000 0.790 239 P CB 0.000 31.721 31.700 0.035 0.000 0.780 240 D N -1.279 119.147 120.400 0.044 0.000 2.363 240 D HA -0.008 4.632 4.640 0.001 0.000 0.220 240 D C 0.347 176.674 176.300 0.044 0.000 0.994 240 D CA 0.394 54.417 54.000 0.038 0.000 0.890 240 D CB -0.107 40.712 40.800 0.031 0.000 0.906 240 D HN 0.034 nan 8.370 nan 0.000 0.530 241 V N 1.967 121.915 119.914 0.057 0.000 2.485 241 V HA 0.005 4.125 4.120 0.001 0.000 0.287 241 V C 1.758 177.877 176.094 0.041 0.000 1.022 241 V CA 0.655 62.986 62.300 0.053 0.000 1.067 241 V CB 1.094 32.957 31.823 0.067 0.000 0.967 241 V HN 0.217 nan 8.190 nan 0.000 0.479 242 T N 1.517 116.086 114.554 0.026 0.000 3.014 242 T HA 0.326 4.677 4.350 0.001 0.000 0.250 242 T C 0.793 175.493 174.700 0.001 0.000 1.060 242 T CA 0.476 62.585 62.100 0.015 0.000 1.040 242 T CB 0.297 69.170 68.868 0.008 0.000 0.971 242 T HN 0.759 nan 8.240 nan 0.000 0.497 243 A N 3.549 126.365 122.820 -0.006 0.000 2.407 243 A HA 0.588 4.909 4.320 0.001 0.000 0.248 243 A C -2.338 175.229 177.584 -0.028 0.000 1.082 243 A CA -1.602 50.415 52.037 -0.034 0.000 0.785 243 A CB -0.076 18.904 19.000 -0.033 0.000 1.020 243 A HN 0.274 nan 8.150 nan 0.000 0.489 244 P HA 0.302 nan 4.420 nan 0.000 0.271 244 P C -0.838 176.518 177.300 0.094 0.000 1.216 244 P CA 0.058 63.119 63.100 -0.066 0.000 0.776 244 P CB 0.839 32.308 31.700 -0.385 0.000 0.881 245 V N 3.996 123.992 119.914 0.137 0.000 2.656 245 V HA 0.330 4.451 4.120 0.001 0.000 0.307 245 V C -0.103 175.884 176.094 -0.179 0.000 1.051 245 V CA -0.813 61.509 62.300 0.038 0.000 0.893 245 V CB 1.948 33.751 31.823 -0.032 0.000 0.999 245 V HN 0.391 nan 8.190 nan 0.000 0.426 246 L N 5.999 126.843 121.223 -0.631 0.000 2.296 246 L HA 0.737 5.078 4.340 0.001 0.000 0.286 246 L C -0.601 175.981 176.870 -0.480 0.000 1.023 246 L CA -0.013 54.341 54.840 -0.810 0.000 0.812 246 L CB 1.764 42.854 42.059 -1.615 0.000 1.223 246 L HN 0.441 nan 8.230 nan 0.000 0.421 247 V N 7.051 126.758 119.914 -0.345 0.000 2.334 247 V HA 0.451 4.572 4.120 0.001 0.000 0.281 247 V C 0.245 176.107 176.094 -0.387 0.000 1.016 247 V CA -0.372 61.730 62.300 -0.330 0.000 0.832 247 V CB 1.126 32.825 31.823 -0.206 0.000 0.999 247 V HN 0.645 nan 8.190 nan 0.000 0.439 248 I N 4.047 124.435 120.570 -0.304 0.000 2.437 248 I HA 0.838 5.009 4.170 0.001 0.000 0.298 248 I C 0.301 176.289 176.117 -0.215 0.000 0.984 248 I CA -0.234 60.978 61.300 -0.146 0.000 1.214 248 I CB 1.877 39.930 38.000 0.088 0.000 1.365 248 I HN 0.730 nan 8.210 nan 0.000 0.469 249 A N 3.873 126.615 122.820 -0.131 0.000 2.609 249 A HA 0.808 5.128 4.320 0.001 0.000 0.291 249 A C -0.539 177.180 177.584 0.225 0.000 1.096 249 A CA -0.531 51.487 52.037 -0.030 0.000 0.684 249 A CB 1.349 20.177 19.000 -0.287 0.000 1.282 249 A HN 0.747 nan 8.150 nan 0.000 0.412 250 G N -0.922 108.030 108.800 0.253 0.000 2.451 250 G HA2 0.452 4.412 3.960 0.001 0.000 0.303 250 G HA3 0.452 4.412 3.960 0.001 0.000 0.303 250 G C 0.506 175.521 174.900 0.192 0.000 1.166 250 G CA 0.427 45.678 45.100 0.251 0.000 0.884 250 G HN 0.955 nan 8.290 nan 0.000 0.514 251 E N -0.281 119.966 120.200 0.078 0.000 2.070 251 E HA -0.226 4.125 4.350 0.001 0.000 0.197 251 E C 0.854 177.354 176.600 -0.167 0.000 1.004 251 E CA 1.216 57.541 56.400 -0.125 0.000 0.805 251 E CB -0.040 29.443 29.700 -0.361 0.000 0.744 251 E HN 0.612 nan 8.360 nan 0.000 0.451 252 H N 0.045 119.204 119.070 0.149 0.000 2.505 252 H HA 0.128 4.684 4.556 0.000 0.000 0.289 252 H C -0.218 175.248 175.328 0.229 0.000 1.052 252 H CA -0.186 55.965 56.048 0.172 0.000 1.156 252 H CB -0.065 29.749 29.762 0.087 0.000 1.507 252 H HN 0.136 nan 8.280 nan 0.000 0.548 253 D N 1.806 122.373 120.400 0.279 0.000 2.488 253 D HA -0.065 4.575 4.640 0.001 0.000 0.238 253 D C 0.964 177.384 176.300 0.200 0.000 1.138 253 D CA 0.280 54.461 54.000 0.302 0.000 0.873 253 D CB 1.163 42.186 40.800 0.372 0.000 1.183 253 D HN 0.423 nan 8.370 nan 0.000 0.458 254 E N 1.933 122.216 120.200 0.139 0.000 2.209 254 E HA -0.117 4.233 4.350 0.001 0.000 0.196 254 E C 0.637 177.206 176.600 -0.051 0.000 0.993 254 E CA 0.640 56.976 56.400 -0.107 0.000 0.819 254 E CB -0.015 29.507 29.700 -0.297 0.000 0.745 254 E HN 0.388 nan 8.360 nan 0.000 0.477 255 A N 2.712 125.767 122.820 0.391 0.000 2.906 255 A HA 0.123 4.443 4.320 0.001 0.000 0.289 255 A C 0.540 178.431 177.584 0.512 0.000 1.675 255 A CA -0.267 52.130 52.037 0.601 0.000 1.372 255 A CB -0.899 18.584 19.000 0.804 0.000 1.091 255 A HN 0.226 nan 8.150 nan 0.000 0.579 256 T N -0.384 114.322 114.554 0.253 0.000 2.766 256 T HA 0.310 4.661 4.350 0.001 0.000 0.295 256 T C -1.644 173.012 174.700 -0.074 0.000 1.024 256 T CA -1.230 60.951 62.100 0.134 0.000 1.018 256 T CB 0.472 69.337 68.868 -0.006 0.000 1.002 256 T HN 0.189 nan 8.240 nan 0.000 0.532 257 P HA -0.147 nan 4.420 nan 0.000 0.216 257 P C 1.467 178.257 177.300 -0.851 0.000 1.150 257 P CA 1.503 64.010 63.100 -0.988 0.000 0.843 257 P CB -0.088 31.283 31.700 -0.547 0.000 0.787 258 K N -0.464 119.699 120.400 -0.395 0.000 2.209 258 K HA -0.133 4.188 4.320 0.001 0.000 0.204 258 K C 1.806 178.304 176.600 -0.171 0.000 1.048 258 K CA 2.063 58.200 56.287 -0.249 0.000 0.940 258 K CB -1.455 30.966 32.500 -0.131 0.000 0.729 258 K HN 0.195 nan 8.250 nan 0.000 0.451 259 T N -0.907 113.589 114.554 -0.098 0.000 2.904 259 T HA -0.098 4.253 4.350 0.001 0.000 0.267 259 T C 1.669 176.464 174.700 0.158 0.000 1.059 259 T CA 0.617 62.787 62.100 0.117 0.000 1.137 259 T CB -0.503 68.569 68.868 0.341 0.000 0.879 259 T HN 0.666 nan 8.240 nan 0.000 0.467 260 W N 0.464 121.859 121.300 0.158 0.000 3.220 260 W HA 0.405 5.065 4.660 0.000 0.000 0.328 260 W C 1.681 178.272 176.519 0.121 0.000 1.205 260 W CA -0.283 57.193 57.345 0.218 0.000 1.773 260 W CB -0.377 29.338 29.460 0.425 0.000 1.086 260 W HN 0.312 nan 8.180 nan 0.000 0.622 261 Q N 2.088 121.803 119.800 -0.140 0.000 2.096 261 Q HA -0.168 4.173 4.340 0.001 0.000 0.204 261 Q C -0.634 175.348 176.000 -0.031 0.000 0.982 261 Q CA 2.316 58.038 55.803 -0.135 0.000 0.850 261 Q CB -0.988 27.607 28.738 -0.238 0.000 0.901 261 Q HN 0.069 nan 8.270 nan 0.000 0.422 262 P HA -0.141 nan 4.420 nan 0.000 0.218 262 P C 0.535 177.866 177.300 0.051 0.000 1.148 262 P CA 1.103 64.188 63.100 -0.025 0.000 0.822 262 P CB -0.131 31.522 31.700 -0.078 0.000 0.784 263 F N -0.097 119.971 119.950 0.196 0.000 2.075 263 F HA -0.160 4.367 4.527 0.000 0.000 0.297 263 F C 2.338 178.217 175.800 0.130 0.000 1.113 263 F CA 1.383 59.492 58.000 0.181 0.000 1.218 263 F CB -1.926 37.200 39.000 0.211 0.000 0.984 263 F HN -0.186 nan 8.300 nan 0.000 0.472 264 V N -2.348 117.771 119.914 0.341 0.000 2.667 264 V HA -0.137 3.983 4.120 0.001 0.000 0.252 264 V C 1.591 177.717 176.094 0.054 0.000 1.065 264 V CA 1.977 64.399 62.300 0.204 0.000 1.083 264 V CB -0.671 31.306 31.823 0.258 0.000 0.692 264 V HN 0.132 nan 8.190 nan 0.000 0.468 265 D N -0.277 120.076 120.400 -0.080 0.000 2.194 265 D HA -0.022 4.618 4.640 0.001 0.000 0.204 265 D C 2.012 178.078 176.300 -0.390 0.000 0.964 265 D CA 1.465 55.271 54.000 -0.323 0.000 0.846 265 D CB -0.133 40.289 40.800 -0.630 0.000 0.962 265 D HN 0.611 nan 8.370 nan 0.000 0.490 266 H N -0.893 118.225 119.070 0.081 0.000 3.017 266 H HA 0.287 4.843 4.556 0.001 0.000 0.255 266 H C 0.646 176.025 175.328 0.086 0.000 0.990 266 H CA -0.217 55.871 56.048 0.067 0.000 1.205 266 H CB 1.271 31.060 29.762 0.045 0.000 1.460 266 H HN 0.077 nan 8.280 nan 0.000 0.478 267 I N 3.660 124.356 120.570 0.209 0.000 2.533 267 I HA 0.003 4.173 4.170 0.001 0.000 0.284 267 I C -1.200 174.984 176.117 0.113 0.000 1.109 267 I CA -1.365 60.033 61.300 0.163 0.000 1.412 267 I CB 1.185 39.286 38.000 0.168 0.000 1.396 267 I HN -0.105 nan 8.210 nan 0.000 0.543 268 P HA -0.140 nan 4.420 nan 0.000 0.215 268 P C -0.008 177.333 177.300 0.067 0.000 1.153 268 P CA 1.364 64.507 63.100 0.073 0.000 0.853 268 P CB 0.130 31.866 31.700 0.059 0.000 0.788 269 D N -0.382 120.060 120.400 0.068 0.000 2.454 269 D HA 0.348 4.988 4.640 0.001 0.000 0.247 269 D C -1.519 174.831 176.300 0.084 0.000 1.129 269 D CA -0.608 53.436 54.000 0.074 0.000 0.877 269 D CB 0.662 41.501 40.800 0.065 0.000 1.082 269 D HN -0.233 nan 8.370 nan 0.000 0.537 270 V N 4.585 124.552 119.914 0.087 0.000 2.969 270 V HA 0.716 4.837 4.120 0.001 0.000 0.304 270 V C -1.530 174.605 176.094 0.068 0.000 1.192 270 V CA -0.665 61.680 62.300 0.075 0.000 0.962 270 V CB 2.155 34.031 31.823 0.088 0.000 1.045 270 V HN 0.699 nan 8.190 nan 0.000 0.428 271 R N 3.137 123.654 120.500 0.028 0.000 2.764 271 R HA 0.860 5.200 4.340 0.001 0.000 0.270 271 R C -1.434 174.832 176.300 -0.057 0.000 1.014 271 R CA -0.135 55.974 56.100 0.015 0.000 0.904 271 R CB 1.931 32.255 30.300 0.039 0.000 1.236 271 R HN 0.969 nan 8.270 nan 0.000 0.466 272 S N -0.491 115.182 115.700 -0.044 0.000 2.599 272 S HA 0.519 4.989 4.470 0.001 0.000 0.287 272 S C -1.314 173.211 174.600 -0.124 0.000 1.105 272 S CA -0.764 57.361 58.200 -0.125 0.000 0.899 272 S CB 1.819 64.971 63.200 -0.079 0.000 1.100 272 S HN 0.862 nan 8.310 nan 0.000 0.482 273 H N -0.033 118.854 119.070 -0.305 0.000 2.934 273 H HA 0.630 5.187 4.556 0.001 0.000 0.340 273 H C -1.758 173.338 175.328 -0.387 0.000 1.008 273 H CA -0.550 55.284 56.048 -0.356 0.000 1.317 273 H CB 1.500 30.994 29.762 -0.446 0.000 1.670 273 H HN 0.612 nan 8.280 nan 0.000 0.516 274 V N 6.468 126.130 119.914 -0.420 0.000 2.370 274 V HA 0.249 4.369 4.120 0.001 0.000 0.283 274 V C -0.530 175.444 176.094 -0.200 0.000 1.023 274 V CA -0.482 61.722 62.300 -0.160 0.000 0.857 274 V CB 0.678 32.499 31.823 -0.004 0.000 0.985 274 V HN 0.626 nan 8.190 nan 0.000 0.443 275 F N 6.531 126.549 119.950 0.113 0.000 2.404 275 F HA 0.438 4.965 4.527 0.001 0.000 0.358 275 F C -1.926 173.909 175.800 0.058 0.000 1.120 275 F CA -2.412 55.670 58.000 0.138 0.000 1.144 275 F CB 1.054 40.153 39.000 0.166 0.000 1.133 275 F HN 0.320 nan 8.300 nan 0.000 0.495 276 P HA 0.149 nan 4.420 nan 0.000 0.269 276 P C 0.625 178.006 177.300 0.135 0.000 1.209 276 P CA 0.451 63.603 63.100 0.087 0.000 0.776 276 P CB 0.789 32.524 31.700 0.058 0.000 0.876 277 G N 0.770 109.641 108.800 0.117 0.000 2.153 277 G HA2 -0.187 3.773 3.960 0.001 0.000 0.252 277 G HA3 -0.187 3.773 3.960 0.001 0.000 0.252 277 G C 0.248 175.268 174.900 0.199 0.000 0.994 277 G CA 0.509 45.728 45.100 0.198 0.000 0.698 277 G HN 0.862 nan 8.290 nan 0.000 0.521 278 T N -3.270 111.406 114.554 0.204 0.000 2.888 278 T HA 0.897 5.248 4.350 0.001 0.000 0.288 278 T C 0.484 175.293 174.700 0.181 0.000 1.063 278 T CA 0.717 62.903 62.100 0.143 0.000 1.010 278 T CB 2.292 71.221 68.868 0.101 0.000 1.214 278 T HN 1.473 nan 8.240 nan 0.000 0.533 279 S N -0.621 115.150 115.700 0.119 0.000 4.341 279 S HA 0.293 4.763 4.470 0.001 0.000 0.220 279 S C 1.168 175.888 174.600 0.200 0.000 1.133 279 S CA -0.012 58.291 58.200 0.172 0.000 1.679 279 S CB -0.093 63.172 63.200 0.108 0.000 1.237 279 S HN 0.858 nan 8.310 nan 0.000 0.744 280 H N 0.198 119.327 119.070 0.098 0.000 2.395 280 H HA 0.314 4.870 4.556 0.000 0.000 0.299 280 H C 0.636 176.052 175.328 0.147 0.000 1.070 280 H CA 1.407 57.558 56.048 0.171 0.000 1.356 280 H CB -0.421 29.475 29.762 0.223 0.000 1.401 280 H HN 0.515 nan 8.280 nan 0.000 0.524 281 C N 1.846 121.197 119.300 0.085 0.000 2.687 281 C HA 0.154 4.614 4.460 0.001 0.000 0.490 281 C C 1.830 176.679 174.990 -0.236 0.000 1.265 281 C CA 0.075 59.072 59.018 -0.034 0.000 1.569 281 C CB -1.656 26.045 27.740 -0.064 0.000 2.080 281 C HN 0.608 nan 8.230 nan 0.000 0.618 282 T N 0.815 115.265 114.554 -0.172 0.000 2.737 282 T HA -0.237 4.113 4.350 0.001 0.000 0.269 282 T C 1.953 176.344 174.700 -0.516 0.000 1.040 282 T CA 2.141 64.070 62.100 -0.283 0.000 1.142 282 T CB -0.392 68.338 68.868 -0.231 0.000 0.861 282 T HN 0.853 nan 8.240 nan 0.000 0.456 283 H N 0.909 119.448 119.070 -0.884 0.000 2.491 283 H HA 0.107 4.663 4.556 0.000 0.000 0.290 283 H C 1.933 176.998 175.328 -0.437 0.000 1.050 283 H CA 0.829 56.230 56.048 -1.078 0.000 1.309 283 H CB -0.581 28.381 29.762 -1.332 0.000 1.392 283 H HN 0.362 nan 8.280 nan 0.000 0.554 284 L N 0.078 120.794 121.223 -0.845 0.000 2.357 284 L HA 0.060 4.401 4.340 0.001 0.000 0.211 284 L C 2.352 179.052 176.870 -0.283 0.000 1.075 284 L CA 0.443 54.987 54.840 -0.493 0.000 0.830 284 L CB 0.034 41.804 42.059 -0.481 0.000 0.996 284 L HN 0.151 nan 8.230 nan 0.000 0.467 285 E N 0.619 120.655 120.200 -0.274 0.000 2.076 285 E HA -0.053 4.298 4.350 0.001 0.000 0.190 285 E C 0.362 176.892 176.600 -0.116 0.000 0.979 285 E CA 0.832 57.131 56.400 -0.169 0.000 0.807 285 E CB 0.306 29.921 29.700 -0.141 0.000 0.761 285 E HN 0.215 nan 8.360 nan 0.000 0.454 286 K N 0.335 120.655 120.400 -0.133 0.000 2.920 286 K HA 0.173 4.494 4.320 0.001 0.000 0.175 286 K C -2.393 174.167 176.600 -0.066 0.000 1.099 286 K CA -1.216 55.029 56.287 -0.071 0.000 0.939 286 K CB 1.784 34.268 32.500 -0.026 0.000 1.148 286 K HN -0.099 nan 8.250 nan 0.000 0.613 287 P HA -0.179 nan 4.420 nan 0.000 0.215 287 P C 0.621 177.967 177.300 0.077 0.000 1.157 287 P CA 1.312 64.407 63.100 -0.008 0.000 0.868 287 P CB 0.418 32.107 31.700 -0.018 0.000 0.788 288 E N -0.151 120.080 120.200 0.050 0.000 2.072 288 E HA -0.165 4.185 4.350 0.001 0.000 0.191 288 E C 2.002 178.645 176.600 0.071 0.000 0.985 288 E CA 1.122 57.558 56.400 0.059 0.000 0.801 288 E CB -0.825 28.899 29.700 0.040 0.000 0.750 288 E HN 0.393 nan 8.360 nan 0.000 0.452 289 E N -0.161 120.088 120.200 0.081 0.000 2.077 289 E HA -0.196 4.154 4.350 0.001 0.000 0.193 289 E C 1.905 178.596 176.600 0.152 0.000 0.989 289 E CA 0.962 57.445 56.400 0.138 0.000 0.800 289 E CB -0.262 29.563 29.700 0.207 0.000 0.746 289 E HN 0.239 nan 8.360 nan 0.000 0.452 290 F N 1.971 121.805 119.950 -0.193 0.000 2.069 290 F HA -0.207 4.320 4.527 0.001 0.000 0.298 290 F C 2.285 178.032 175.800 -0.088 0.000 1.113 290 F CA 1.662 59.447 58.000 -0.359 0.000 1.214 290 F CB 0.015 38.760 39.000 -0.426 0.000 0.978 290 F HN -0.199 nan 8.300 nan 0.000 0.474 291 R N 0.204 120.734 120.500 0.049 0.000 2.115 291 R HA -0.055 4.286 4.340 0.001 0.000 0.230 291 R C 2.449 178.703 176.300 -0.078 0.000 1.111 291 R CA 0.929 57.009 56.100 -0.033 0.000 0.976 291 R CB -0.808 29.554 30.300 0.103 0.000 0.870 291 R HN 0.427 nan 8.270 nan 0.000 0.445 292 A N 0.910 123.711 122.820 -0.031 0.000 1.883 292 A HA -0.135 4.186 4.320 0.001 0.000 0.217 292 A C 2.361 179.902 177.584 -0.072 0.000 1.186 292 A CA 1.509 53.526 52.037 -0.033 0.000 0.624 292 A CB -0.589 18.412 19.000 0.001 0.000 0.822 292 A HN 0.105 nan 8.150 nan 0.000 0.444 293 V N -0.356 119.493 119.914 -0.108 0.000 2.295 293 V HA -0.229 3.892 4.120 0.001 0.000 0.246 293 V C 2.589 178.586 176.094 -0.163 0.000 1.049 293 V CA 1.959 64.148 62.300 -0.185 0.000 1.024 293 V CB -0.823 30.804 31.823 -0.327 0.000 0.648 293 V HN 0.375 nan 8.190 nan 0.000 0.447 294 V N 0.468 120.227 119.914 -0.258 0.000 2.332 294 V HA -0.292 3.828 4.120 0.001 0.000 0.248 294 V C 2.735 178.800 176.094 -0.048 0.000 1.055 294 V CA 2.108 64.286 62.300 -0.204 0.000 1.038 294 V CB -1.261 30.340 31.823 -0.370 0.000 0.651 294 V HN 0.565 nan 8.190 nan 0.000 0.450 295 A N -0.822 121.959 122.820 -0.064 0.000 1.908 295 A HA -0.258 4.062 4.320 0.001 0.000 0.218 295 A C 2.202 179.790 177.584 0.006 0.000 1.181 295 A CA 1.712 53.732 52.037 -0.029 0.000 0.627 295 A CB -0.467 18.512 19.000 -0.034 0.000 0.818 295 A HN 0.557 nan 8.150 nan 0.000 0.445 296 Q N -1.557 118.248 119.800 0.008 0.000 2.096 296 Q HA -0.192 4.149 4.340 0.001 0.000 0.204 296 Q C 1.955 178.015 176.000 0.099 0.000 0.982 296 Q CA 1.650 57.477 55.803 0.039 0.000 0.850 296 Q CB -0.527 28.224 28.738 0.021 0.000 0.901 296 Q HN 0.754 nan 8.270 nan 0.000 0.422 297 F N 1.281 121.206 119.950 -0.042 0.000 2.113 297 F HA -0.140 4.387 4.527 0.000 0.000 0.297 297 F C 2.046 177.860 175.800 0.025 0.000 1.103 297 F CA 1.003 59.011 58.000 0.014 0.000 1.248 297 F CB -0.260 38.734 39.000 -0.010 0.000 0.999 297 F HN -0.050 nan 8.300 nan 0.000 0.475 298 L N -0.624 120.526 121.223 -0.122 0.000 2.046 298 L HA -0.261 4.079 4.340 0.001 0.000 0.208 298 L C 2.701 179.420 176.870 -0.252 0.000 1.077 298 L CA 1.768 56.339 54.840 -0.448 0.000 0.747 298 L CB -1.205 40.617 42.059 -0.395 0.000 0.896 298 L HN 0.314 nan 8.230 nan 0.000 0.432 299 H N 0.433 119.398 119.070 -0.176 0.000 2.357 299 H HA -0.212 4.344 4.556 0.001 0.000 0.301 299 H C 2.291 177.524 175.328 -0.157 0.000 1.082 299 H CA 1.967 57.947 56.048 -0.113 0.000 1.342 299 H CB 0.211 29.928 29.762 -0.075 0.000 1.389 299 H HN 0.403 nan 8.280 nan 0.000 0.511 300 Q N 0.020 119.700 119.800 -0.200 0.000 2.152 300 Q HA -0.213 4.128 4.340 0.001 0.000 0.206 300 Q C 1.302 176.947 176.000 -0.592 0.000 0.985 300 Q CA 2.071 57.624 55.803 -0.417 0.000 0.863 300 Q CB -0.069 28.364 28.738 -0.509 0.000 0.904 300 Q HN 0.661 nan 8.270 nan 0.000 0.422 301 H N -0.368 118.554 119.070 -0.248 0.000 2.562 301 H HA 0.060 4.617 4.556 0.001 0.000 0.267 301 H C 1.286 176.575 175.328 -0.065 0.000 0.959 301 H CA 0.433 56.372 56.048 -0.183 0.000 1.204 301 H CB 0.398 29.985 29.762 -0.291 0.000 1.430 301 H HN 0.313 nan 8.280 nan 0.000 0.545 302 D N 0.640 121.049 120.400 0.016 0.000 2.092 302 D HA -0.141 4.499 4.640 0.001 0.000 0.193 302 D C 1.873 178.092 176.300 -0.136 0.000 0.994 302 D CA 0.939 54.928 54.000 -0.017 0.000 0.828 302 D CB -0.093 40.672 40.800 -0.058 0.000 0.963 302 D HN 0.190 nan 8.370 nan 0.000 0.450 303 L N 1.013 122.089 121.223 -0.245 0.000 2.017 303 L HA -0.118 4.223 4.340 0.001 0.000 0.208 303 L C 2.484 179.247 176.870 -0.178 0.000 1.073 303 L CA 1.509 56.204 54.840 -0.242 0.000 0.745 303 L CB -1.098 40.798 42.059 -0.272 0.000 0.894 303 L HN -0.044 nan 8.230 nan 0.000 0.432 304 A N -0.740 121.989 122.820 -0.152 0.000 1.877 304 A HA -0.140 4.181 4.320 0.001 0.000 0.216 304 A C 2.497 180.032 177.584 -0.083 0.000 1.186 304 A CA 1.833 53.814 52.037 -0.093 0.000 0.620 304 A CB -0.997 17.986 19.000 -0.030 0.000 0.822 304 A HN 0.386 nan 8.150 nan 0.000 0.443 305 A N -0.353 122.419 122.820 -0.081 0.000 1.908 305 A HA -0.069 4.251 4.320 0.001 0.000 0.218 305 A C 1.325 178.841 177.584 -0.113 0.000 1.181 305 A CA 1.637 53.618 52.037 -0.093 0.000 0.627 305 A CB -0.609 18.327 19.000 -0.106 0.000 0.818 305 A HN 0.552 nan 8.150 nan 0.000 0.445 306 D N 0.000 120.306 120.400 -0.156 0.000 6.856 306 D HA 0.000 4.640 4.640 0.001 0.000 0.175 306 D CA 0.000 53.863 54.000 -0.229 0.000 0.868 306 D CB 0.000 40.529 40.800 -0.451 0.000 0.688 306 D HN 0.000 nan 8.370 nan 0.000 0.683