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 3bg0_1_H DATA FIRST_RESID 14 DATA SEQUENCE DMIHDAQMDY YGTRLATCSS DRSVKIFDVR NGGQILIADL RGHEGPVWQV DATA SEQUENCE AWAHPMYGNI LASCSYDRKV IIWREENGTW EKSHEHAGHD SSVNSVCWAP DATA SEQUENCE HDYGLILACG SSDGAISLLT YTGEGQWEVK KINNAHTIGC NAVSWAPAVV DATA SEQUENCE PXXXXXXXXG QKPNYIKRFA SGGCDNLIKL WKEEEDGQWK EEQKLEAHSD DATA SEQUENCE WVRDVAWAPS IGLPTSTIAS CSQDGRVFIW TCDDASSNTW SPKLLHKFND DATA SEQUENCE VVWHVSWSIT ANILAVSGGD NKVTLWKESV DGQWVCISD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.295 176.300 -0.008 0.000 2.045 14 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 14 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 15 M N 1.790 121.386 119.600 -0.006 0.000 2.190 15 M HA 0.529 5.009 4.480 -0.000 0.000 0.312 15 M C -1.182 175.124 176.300 0.009 0.000 0.990 15 M CA -0.668 54.626 55.300 -0.010 0.000 0.927 15 M CB 2.163 34.754 32.600 -0.015 0.000 1.571 15 M HN 0.108 nan 8.290 nan 0.000 0.427 16 I N 2.910 123.477 120.570 -0.006 0.000 2.612 16 I HA 0.145 4.315 4.170 -0.000 0.000 0.295 16 I C 0.253 176.391 176.117 0.035 0.000 1.011 16 I CA -0.398 60.907 61.300 0.008 0.000 1.326 16 I CB 1.259 39.238 38.000 -0.035 0.000 1.427 16 I HN 0.838 nan 8.210 nan 0.000 0.537 17 H N 1.940 121.002 119.070 -0.013 0.000 2.292 17 H HA 0.195 4.751 4.556 -0.000 0.000 0.325 17 H C -0.044 175.265 175.328 -0.033 0.000 1.119 17 H CA 0.773 56.840 56.048 0.033 0.000 1.617 17 H CB 0.607 30.466 29.762 0.163 0.000 1.502 17 H HN 0.582 nan 8.280 nan 0.000 0.615 18 D N -0.314 120.156 120.400 0.116 0.000 2.433 18 D HA 0.549 5.189 4.640 -0.000 0.000 0.236 18 D C -1.502 174.804 176.300 0.009 0.000 1.026 18 D CA -0.513 53.491 54.000 0.008 0.000 0.884 18 D CB 2.105 42.983 40.800 0.130 0.000 1.384 18 D HN 0.430 nan 8.370 nan 0.000 0.477 19 A N 2.632 125.444 122.820 -0.014 0.000 2.497 19 A HA 0.358 4.678 4.320 -0.000 0.000 0.280 19 A C -1.155 176.449 177.584 0.032 0.000 1.065 19 A CA -0.654 51.375 52.037 -0.015 0.000 0.781 19 A CB 1.354 20.299 19.000 -0.092 0.000 1.289 19 A HN 0.456 nan 8.150 nan 0.000 0.415 20 Q N 3.051 122.922 119.800 0.118 0.000 2.331 20 Q HA 0.653 4.993 4.340 -0.000 0.000 0.267 20 Q C -0.424 175.676 176.000 0.167 0.000 1.006 20 Q CA -0.693 55.208 55.803 0.163 0.000 0.818 20 Q CB 1.540 30.428 28.738 0.251 0.000 1.276 20 Q HN 0.865 nan 8.270 nan 0.000 0.450 21 M N 3.055 122.673 119.600 0.029 0.000 2.232 21 M HA 0.043 4.523 4.480 -0.000 0.000 0.321 21 M C 0.125 176.216 176.300 -0.347 0.000 1.101 21 M CA 0.156 55.385 55.300 -0.119 0.000 1.181 21 M CB 0.521 33.060 32.600 -0.102 0.000 1.432 21 M HN 0.774 nan 8.290 nan 0.000 0.457 22 D N 1.342 121.294 120.400 -0.746 0.000 2.433 22 D HA -0.056 4.583 4.640 -0.000 0.000 0.255 22 D C 0.529 176.604 176.300 -0.376 0.000 1.226 22 D CA -0.161 53.155 54.000 -1.140 0.000 1.015 22 D CB 0.201 39.969 40.800 -1.720 0.000 1.091 22 D HN 0.713 nan 8.370 nan 0.000 0.527 23 Y N 0.748 120.842 120.300 -0.343 0.000 2.036 23 Y HA -0.251 4.299 4.550 -0.000 0.000 0.273 23 Y C 1.772 177.553 175.900 -0.198 0.000 1.135 23 Y CA 1.707 59.676 58.100 -0.218 0.000 1.106 23 Y CB -0.943 37.385 38.460 -0.220 0.000 0.976 23 Y HN 0.424 nan 8.280 nan 0.000 0.483 24 Y N 0.716 120.832 120.300 -0.306 0.000 2.632 24 Y HA 0.179 4.729 4.550 -0.000 0.000 0.301 24 Y C 1.578 177.319 175.900 -0.264 0.000 1.172 24 Y CA 0.646 58.524 58.100 -0.370 0.000 1.328 24 Y CB -0.700 37.636 38.460 -0.207 0.000 1.016 24 Y HN 0.365 nan 8.280 nan 0.000 0.529 25 G N 0.356 109.078 108.800 -0.130 0.000 2.422 25 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.290 25 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.290 25 G C 0.416 175.264 174.900 -0.085 0.000 1.059 25 G CA 0.579 45.606 45.100 -0.123 0.000 1.242 25 G HN 0.394 nan 8.290 nan 0.000 0.520 26 T N -0.498 113.987 114.554 -0.115 0.000 3.388 26 T HA 0.231 4.581 4.350 -0.000 0.000 0.254 26 T C 1.428 176.083 174.700 -0.076 0.000 1.002 26 T CA 0.631 62.686 62.100 -0.075 0.000 1.164 26 T CB 0.343 69.175 68.868 -0.061 0.000 1.184 26 T HN 0.474 nan 8.240 nan 0.000 0.399 27 R N 0.702 121.110 120.500 -0.153 0.000 2.541 27 R HA 0.792 5.132 4.340 -0.000 0.000 0.254 27 R C -0.910 175.318 176.300 -0.119 0.000 1.130 27 R CA -0.556 55.501 56.100 -0.071 0.000 1.152 27 R CB 0.440 30.751 30.300 0.018 0.000 1.222 27 R HN 0.229 nan 8.270 nan 0.000 0.579 28 L N 0.150 121.409 121.223 0.060 0.000 2.676 28 L HA 0.541 4.880 4.340 -0.000 0.000 0.262 28 L C -1.347 175.610 176.870 0.146 0.000 0.965 28 L CA -0.501 54.366 54.840 0.045 0.000 0.920 28 L CB 1.472 43.507 42.059 -0.040 0.000 1.260 28 L HN 0.785 nan 8.230 nan 0.000 0.422 29 A N 3.136 126.199 122.820 0.405 0.000 2.340 29 A HA 0.826 5.146 4.320 -0.000 0.000 0.268 29 A C -0.124 177.458 177.584 -0.003 0.000 1.100 29 A CA 0.039 52.198 52.037 0.203 0.000 0.803 29 A CB 0.849 19.970 19.000 0.203 0.000 1.043 29 A HN 0.660 nan 8.150 nan 0.000 0.488 30 T N 0.007 114.492 114.554 -0.115 0.000 2.883 30 T HA 0.655 5.005 4.350 -0.000 0.000 0.296 30 T C -0.790 173.863 174.700 -0.079 0.000 1.117 30 T CA 0.137 62.146 62.100 -0.150 0.000 1.006 30 T CB 1.299 69.960 68.868 -0.346 0.000 1.191 30 T HN 1.722 nan 8.240 nan 0.000 0.508 31 C N 0.653 119.927 119.300 -0.043 0.000 3.181 31 C HA 0.925 5.385 4.460 -0.000 0.000 0.362 31 C C -0.511 174.482 174.990 0.004 0.000 1.125 31 C CA -0.818 58.188 59.018 -0.019 0.000 1.265 31 C CB 0.638 28.374 27.740 -0.007 0.000 1.632 31 C HN 1.119 nan 8.230 nan 0.000 0.525 32 S N 1.323 117.014 115.700 -0.016 0.000 2.732 32 S HA 0.661 5.131 4.470 -0.000 0.000 0.293 32 S C 0.580 175.137 174.600 -0.071 0.000 1.159 32 S CA 0.071 58.268 58.200 -0.005 0.000 0.847 32 S CB 1.196 64.398 63.200 0.003 0.000 1.169 32 S HN 1.373 nan 8.310 nan 0.000 0.501 33 S N 1.328 116.990 115.700 -0.064 0.000 2.462 33 S HA -0.144 4.326 4.470 -0.000 0.000 0.243 33 S C 1.148 175.686 174.600 -0.103 0.000 1.003 33 S CA 1.475 59.602 58.200 -0.123 0.000 0.970 33 S CB -0.871 62.297 63.200 -0.053 0.000 0.762 33 S HN 0.881 nan 8.310 nan 0.000 0.510 34 D N 1.164 121.527 120.400 -0.062 0.000 2.332 34 D HA -0.051 4.589 4.640 -0.000 0.000 0.244 34 D C 0.284 176.557 176.300 -0.044 0.000 1.136 34 D CA -0.005 53.968 54.000 -0.045 0.000 0.884 34 D CB -0.359 40.425 40.800 -0.026 0.000 0.906 34 D HN 0.382 nan 8.370 nan 0.000 0.520 35 R N -1.006 119.454 120.500 -0.067 0.000 3.875 35 R HA -0.121 4.219 4.340 -0.000 0.000 0.321 35 R C -0.579 175.730 176.300 0.016 0.000 1.196 35 R CA 0.618 56.702 56.100 -0.027 0.000 0.868 35 R CB -2.790 27.507 30.300 -0.004 0.000 1.333 35 R HN 0.074 nan 8.270 nan 0.000 0.522 36 S N 0.544 116.237 115.700 -0.012 0.000 2.498 36 S HA 0.429 4.899 4.470 -0.000 0.000 0.317 36 S C 0.091 174.669 174.600 -0.037 0.000 1.090 36 S CA -0.739 57.447 58.200 -0.024 0.000 1.089 36 S CB 2.332 65.512 63.200 -0.033 0.000 0.997 36 S HN 0.132 nan 8.310 nan 0.000 0.470 37 V N 5.261 125.126 119.914 -0.081 0.000 2.304 37 V HA 0.225 4.345 4.120 -0.000 0.000 0.262 37 V C 0.191 176.163 176.094 -0.204 0.000 1.061 37 V CA -0.443 61.776 62.300 -0.135 0.000 0.872 37 V CB -0.159 31.556 31.823 -0.180 0.000 1.077 37 V HN 0.681 nan 8.190 nan 0.000 0.480 38 K N 4.969 125.326 120.400 -0.071 0.000 2.174 38 K HA 0.618 4.938 4.320 -0.000 0.000 0.275 38 K C -0.543 176.099 176.600 0.069 0.000 1.015 38 K CA -0.394 55.925 56.287 0.053 0.000 0.933 38 K CB 1.820 34.564 32.500 0.407 0.000 1.025 38 K HN 0.496 nan 8.250 nan 0.000 0.463 39 I N 4.625 125.235 120.570 0.067 0.000 2.555 39 I HA 0.181 4.351 4.170 -0.000 0.000 0.275 39 I C -0.432 175.873 176.117 0.314 0.000 1.082 39 I CA -0.622 60.727 61.300 0.082 0.000 1.167 39 I CB 0.074 37.916 38.000 -0.263 0.000 1.312 39 I HN 0.390 nan 8.210 nan 0.000 0.493 40 F N 2.940 122.871 119.950 -0.031 0.000 2.266 40 F HA 0.354 4.881 4.527 -0.000 0.000 0.287 40 F C 0.753 176.558 175.800 0.010 0.000 1.255 40 F CA -0.492 57.499 58.000 -0.016 0.000 1.201 40 F CB 0.142 39.134 39.000 -0.014 0.000 1.450 40 F HN 0.312 nan 8.300 nan 0.000 0.510 41 D N -1.039 119.495 120.400 0.224 0.000 2.931 41 D HA 0.303 4.943 4.640 -0.000 0.000 0.215 41 D C -1.514 174.839 176.300 0.087 0.000 1.297 41 D CA -0.204 53.867 54.000 0.118 0.000 0.892 41 D CB 1.708 42.567 40.800 0.098 0.000 1.642 41 D HN 0.145 nan 8.370 nan 0.000 0.560 42 V N 5.026 124.971 119.914 0.051 0.000 2.219 42 V HA 0.349 4.469 4.120 -0.000 0.000 0.267 42 V C 0.772 176.874 176.094 0.014 0.000 1.266 42 V CA -0.515 61.807 62.300 0.036 0.000 1.270 42 V CB -0.309 31.528 31.823 0.023 0.000 1.356 42 V HN 0.290 nan 8.190 nan 0.000 0.490 43 R N 3.644 124.152 120.500 0.014 0.000 2.325 43 R HA 0.289 4.629 4.340 -0.000 0.000 0.323 43 R C -0.192 176.110 176.300 0.003 0.000 1.177 43 R CA -0.173 55.929 56.100 0.004 0.000 1.018 43 R CB -0.058 30.244 30.300 0.003 0.000 1.070 43 R HN 0.611 nan 8.270 nan 0.000 0.495 44 N N 2.024 120.725 118.700 0.000 0.000 2.890 44 N HA -0.131 4.609 4.740 -0.000 0.000 0.257 44 N C 0.769 176.281 175.510 0.003 0.000 1.111 44 N CA 0.907 53.958 53.050 0.000 0.000 0.669 44 N CB -1.069 37.418 38.487 -0.000 0.000 0.950 44 N HN 0.991 nan 8.380 nan 0.000 0.568 45 G N -1.192 107.610 108.800 0.004 0.000 2.366 45 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.263 45 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.263 45 G C 0.572 175.481 174.900 0.015 0.000 0.986 45 G CA 1.216 46.321 45.100 0.007 0.000 0.632 45 G HN 1.055 nan 8.290 nan 0.000 0.555 46 G N -0.217 108.593 108.800 0.017 0.000 2.332 46 G HA2 0.581 4.540 3.960 -0.000 0.000 0.310 46 G HA3 0.581 4.540 3.960 -0.000 0.000 0.310 46 G C -0.042 174.883 174.900 0.042 0.000 1.123 46 G CA -0.341 44.774 45.100 0.024 0.000 0.873 46 G HN 0.484 nan 8.290 nan 0.000 0.460 47 Q N 0.385 120.224 119.800 0.064 0.000 2.299 47 Q HA 0.478 4.818 4.340 -0.000 0.000 0.246 47 Q C -0.460 175.565 176.000 0.041 0.000 0.935 47 Q CA 0.162 56.037 55.803 0.120 0.000 0.887 47 Q CB 1.904 30.777 28.738 0.225 0.000 1.223 47 Q HN 0.459 nan 8.270 nan 0.000 0.439 48 I N 3.326 123.905 120.570 0.015 0.000 2.628 48 I HA 0.039 4.209 4.170 -0.000 0.000 0.271 48 I C -0.838 175.158 176.117 -0.202 0.000 1.237 48 I CA -0.678 60.564 61.300 -0.097 0.000 1.036 48 I CB 1.159 39.136 38.000 -0.037 0.000 1.285 48 I HN 0.479 nan 8.210 nan 0.000 0.500 49 L N 5.691 126.596 121.223 -0.530 0.000 2.581 49 L HA 0.040 4.379 4.340 -0.000 0.000 0.299 49 L C 0.225 176.948 176.870 -0.244 0.000 1.261 49 L CA 1.489 55.949 54.840 -0.634 0.000 0.866 49 L CB 0.339 41.926 42.059 -0.787 0.000 1.113 49 L HN 0.578 nan 8.230 nan 0.000 0.514 50 I N 2.285 122.767 120.570 -0.146 0.000 4.046 50 I HA 0.376 4.546 4.170 -0.000 0.000 0.285 50 I C 0.494 176.556 176.117 -0.091 0.000 1.183 50 I CA 0.445 61.702 61.300 -0.072 0.000 1.337 50 I CB 0.240 38.243 38.000 0.006 0.000 1.478 50 I HN 0.746 nan 8.210 nan 0.000 0.452 51 A N 0.230 122.956 122.820 -0.156 0.000 2.498 51 A HA 0.554 4.874 4.320 -0.000 0.000 0.298 51 A C -1.637 175.816 177.584 -0.219 0.000 1.075 51 A CA -0.323 51.598 52.037 -0.193 0.000 0.714 51 A CB 1.778 20.605 19.000 -0.287 0.000 1.299 51 A HN 0.136 nan 8.150 nan 0.000 0.407 52 D N 2.546 122.825 120.400 -0.202 0.000 2.408 52 D HA 0.335 4.975 4.640 -0.000 0.000 0.261 52 D C -1.016 175.132 176.300 -0.254 0.000 1.190 52 D CA -0.105 53.780 54.000 -0.192 0.000 0.910 52 D CB 0.530 41.258 40.800 -0.120 0.000 1.097 52 D HN 0.497 nan 8.370 nan 0.000 0.522 53 L N 3.610 124.575 121.223 -0.431 0.000 2.363 53 L HA 0.406 4.746 4.340 -0.000 0.000 0.286 53 L C 0.988 177.636 176.870 -0.370 0.000 1.106 53 L CA -0.287 54.185 54.840 -0.613 0.000 0.859 53 L CB 0.483 41.649 42.059 -1.487 0.000 1.223 53 L HN 0.035 nan 8.230 nan 0.000 0.446 54 R N 2.294 122.698 120.500 -0.161 0.000 2.312 54 R HA 0.534 4.874 4.340 -0.000 0.000 0.311 54 R C 0.696 177.013 176.300 0.027 0.000 1.004 54 R CA -0.038 56.033 56.100 -0.048 0.000 0.902 54 R CB 1.632 31.909 30.300 -0.039 0.000 1.073 54 R HN 0.868 nan 8.270 nan 0.000 0.457 55 G N 2.412 111.207 108.800 -0.007 0.000 4.636 55 G HA2 0.000 3.960 3.960 -0.000 0.000 0.212 55 G HA3 0.000 3.960 3.960 -0.000 0.000 0.212 55 G C -0.659 174.041 174.900 -0.334 0.000 0.829 55 G CA -0.374 44.661 45.100 -0.107 0.000 0.833 55 G HN 0.521 nan 8.290 nan 0.000 0.510 56 H N 0.592 119.670 119.070 0.013 0.000 2.547 56 H HA 0.329 4.884 4.556 -0.000 0.000 0.342 56 H C -0.041 175.245 175.328 -0.071 0.000 1.048 56 H CA -0.459 55.559 56.048 -0.050 0.000 1.204 56 H CB 2.085 31.805 29.762 -0.071 0.000 1.493 56 H HN 0.200 nan 8.280 nan 0.000 0.511 57 E N 1.865 122.081 120.200 0.027 0.000 2.526 57 E HA 0.124 4.474 4.350 -0.000 0.000 0.198 57 E C 0.620 177.200 176.600 -0.033 0.000 1.091 57 E CA -0.066 56.320 56.400 -0.022 0.000 0.880 57 E CB 0.476 30.143 29.700 -0.055 0.000 0.873 57 E HN 0.678 nan 8.360 nan 0.000 0.527 58 G N 1.597 110.377 108.800 -0.032 0.000 2.677 58 G HA2 0.266 4.226 3.960 -0.000 0.000 0.291 58 G HA3 0.266 4.226 3.960 -0.000 0.000 0.291 58 G C -2.997 171.799 174.900 -0.174 0.000 1.435 58 G CA -1.259 43.816 45.100 -0.043 0.000 0.826 58 G HN -0.243 nan 8.290 nan 0.000 0.491 59 P HA 0.129 nan 4.420 nan 0.000 0.266 59 P C -0.005 176.791 177.300 -0.840 0.000 1.186 59 P CA 0.063 62.838 63.100 -0.542 0.000 0.767 59 P CB 0.990 32.275 31.700 -0.693 0.000 0.820 60 V N 3.206 122.742 119.914 -0.630 0.000 2.509 60 V HA 0.133 4.253 4.120 -0.000 0.000 0.284 60 V C 1.088 176.859 176.094 -0.539 0.000 1.047 60 V CA 0.017 61.967 62.300 -0.584 0.000 0.952 60 V CB 0.733 32.391 31.823 -0.274 0.000 0.988 60 V HN 0.716 nan 8.190 nan 0.000 0.469 61 W N 1.353 122.524 121.300 -0.216 0.000 2.887 61 W HA 0.225 4.885 4.660 -0.000 0.000 0.299 61 W C 1.158 177.713 176.519 0.060 0.000 1.038 61 W CA -0.108 57.100 57.345 -0.229 0.000 1.687 61 W CB 0.122 29.477 29.460 -0.176 0.000 1.253 61 W HN 0.416 nan 8.180 nan 0.000 0.497 62 Q N 0.422 120.423 119.800 0.335 0.000 2.204 62 Q HA 0.532 4.872 4.340 -0.000 0.000 0.254 62 Q C -1.201 174.887 176.000 0.147 0.000 0.981 62 Q CA -0.424 55.529 55.803 0.251 0.000 0.897 62 Q CB 2.053 30.926 28.738 0.225 0.000 1.273 62 Q HN -0.091 nan 8.270 nan 0.000 0.464 63 V N 0.612 120.612 119.914 0.144 0.000 2.925 63 V HA 0.884 5.003 4.120 -0.000 0.000 0.311 63 V C -1.382 174.820 176.094 0.180 0.000 1.104 63 V CA -0.666 61.710 62.300 0.128 0.000 0.954 63 V CB 1.921 33.805 31.823 0.102 0.000 1.022 63 V HN 0.849 nan 8.190 nan 0.000 0.427 64 A N 2.450 125.399 122.820 0.216 0.000 2.437 64 A HA 0.741 5.061 4.320 -0.000 0.000 0.293 64 A C -1.769 176.125 177.584 0.517 0.000 1.038 64 A CA -0.511 51.758 52.037 0.386 0.000 0.708 64 A CB 0.866 20.081 19.000 0.357 0.000 1.251 64 A HN 0.723 nan 8.150 nan 0.000 0.409 65 W N 1.803 123.278 121.300 0.292 0.000 2.261 65 W HA 0.560 5.220 4.660 -0.000 0.000 0.323 65 W C 0.650 177.023 176.519 -0.244 0.000 1.243 65 W CA 0.842 58.249 57.345 0.103 0.000 1.210 65 W CB 1.588 31.097 29.460 0.082 0.000 1.149 65 W HN 0.951 nan 8.180 nan 0.000 0.562 66 A N 2.545 125.105 122.820 -0.434 0.000 2.252 66 A HA 0.252 4.572 4.320 -0.000 0.000 0.305 66 A C -0.417 176.951 177.584 -0.360 0.000 1.097 66 A CA -0.589 50.845 52.037 -1.005 0.000 0.849 66 A CB 0.212 18.266 19.000 -1.576 0.000 1.142 66 A HN 0.679 nan 8.150 nan 0.000 0.499 67 H N 2.340 121.135 119.070 -0.459 0.000 2.975 67 H HA 0.066 4.621 4.556 -0.000 0.000 0.303 67 H C -1.378 173.865 175.328 -0.141 0.000 1.023 67 H CA -0.931 54.909 56.048 -0.347 0.000 1.473 67 H CB 1.037 30.607 29.762 -0.320 0.000 1.498 67 H HN 0.368 nan 8.280 nan 0.000 0.549 68 P HA -0.244 nan 4.420 nan 0.000 0.222 68 P C 1.543 178.896 177.300 0.089 0.000 1.139 68 P CA 1.047 64.122 63.100 -0.043 0.000 0.790 68 P CB -0.097 31.638 31.700 0.059 0.000 0.757 69 M N -1.055 118.709 119.600 0.273 0.000 2.446 69 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 69 M C 0.003 176.305 176.300 0.004 0.000 1.066 69 M CA 1.568 57.003 55.300 0.224 0.000 1.087 69 M CB -0.247 32.541 32.600 0.313 0.000 1.406 69 M HN -0.170 nan 8.290 nan 0.000 0.459 70 Y N 0.465 120.768 120.300 0.005 0.000 2.553 70 Y HA 0.573 5.123 4.550 -0.000 0.000 0.369 70 Y C 0.885 176.759 175.900 -0.043 0.000 0.964 70 Y CA -0.602 57.482 58.100 -0.027 0.000 1.156 70 Y CB -0.653 37.756 38.460 -0.085 0.000 1.218 70 Y HN 0.389 nan 8.280 nan 0.000 0.630 71 G N 1.671 110.528 108.800 0.094 0.000 2.578 71 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.275 71 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.275 71 G C -0.427 174.507 174.900 0.058 0.000 1.271 71 G CA -0.234 44.891 45.100 0.041 0.000 0.941 71 G HN 0.545 nan 8.290 nan 0.000 0.564 72 N N -0.154 118.556 118.700 0.017 0.000 2.518 72 N HA 0.604 5.344 4.740 -0.000 0.000 0.254 72 N C -0.581 174.968 175.510 0.064 0.000 0.979 72 N CA -0.397 52.722 53.050 0.115 0.000 0.930 72 N CB 1.297 39.898 38.487 0.189 0.000 1.152 72 N HN 0.562 nan 8.380 nan 0.000 0.505 73 I N 2.112 122.726 120.570 0.072 0.000 2.474 73 I HA 0.468 4.638 4.170 -0.000 0.000 0.294 73 I C -1.005 175.066 176.117 -0.076 0.000 1.005 73 I CA -0.920 60.383 61.300 0.005 0.000 1.113 73 I CB 1.677 39.576 38.000 -0.168 0.000 1.289 73 I HN 0.263 nan 8.210 nan 0.000 0.436 74 L N 5.838 127.071 121.223 0.017 0.000 2.401 74 L HA 0.934 5.274 4.340 -0.000 0.000 0.266 74 L C -1.065 175.949 176.870 0.241 0.000 0.991 74 L CA -0.216 54.523 54.840 -0.168 0.000 0.818 74 L CB 1.897 43.620 42.059 -0.561 0.000 1.321 74 L HN 0.691 nan 8.230 nan 0.000 0.413 75 A N 2.437 125.427 122.820 0.283 0.000 2.374 75 A HA 0.846 5.166 4.320 -0.000 0.000 0.305 75 A C -1.063 176.619 177.584 0.163 0.000 1.053 75 A CA -0.065 52.107 52.037 0.226 0.000 0.726 75 A CB 1.541 20.670 19.000 0.214 0.000 1.229 75 A HN 0.858 nan 8.150 nan 0.000 0.431 76 S N 0.527 116.328 115.700 0.169 0.000 2.538 76 S HA 0.718 5.188 4.470 -0.000 0.000 0.288 76 S C -0.036 174.576 174.600 0.020 0.000 1.108 76 S CA -0.320 57.976 58.200 0.160 0.000 0.971 76 S CB 0.585 63.998 63.200 0.354 0.000 1.041 76 S HN 1.853 nan 8.310 nan 0.000 0.483 77 C N 0.722 119.968 119.300 -0.090 0.000 2.423 77 C HA 1.010 5.469 4.460 -0.000 0.000 0.378 77 C C 0.284 175.054 174.990 -0.367 0.000 1.244 77 C CA -0.495 58.421 59.018 -0.171 0.000 1.978 77 C CB 0.970 28.661 27.740 -0.080 0.000 2.252 77 C HN 1.073 nan 8.230 nan 0.000 0.526 78 S N -1.970 113.525 115.700 -0.342 0.000 2.643 78 S HA 0.411 4.881 4.470 -0.000 0.000 0.270 78 S C -0.647 173.852 174.600 -0.168 0.000 1.166 78 S CA -0.322 57.592 58.200 -0.477 0.000 0.815 78 S CB 0.883 63.582 63.200 -0.834 0.000 1.139 78 S HN 1.061 nan 8.310 nan 0.000 0.472 79 Y N 2.033 122.090 120.300 -0.406 0.000 2.632 79 Y HA 0.140 4.690 4.550 -0.000 0.000 0.301 79 Y C 1.501 177.370 175.900 -0.051 0.000 1.172 79 Y CA 1.563 59.630 58.100 -0.055 0.000 1.328 79 Y CB -0.126 38.291 38.460 -0.071 0.000 1.016 79 Y HN 0.704 nan 8.280 nan 0.000 0.529 80 D N -0.180 120.096 120.400 -0.205 0.000 2.323 80 D HA -0.063 4.577 4.640 -0.000 0.000 0.239 80 D C 0.599 176.793 176.300 -0.176 0.000 1.129 80 D CA 0.205 54.076 54.000 -0.216 0.000 0.865 80 D CB -0.409 40.347 40.800 -0.074 0.000 0.913 80 D HN 0.444 nan 8.370 nan 0.000 0.517 81 R N -1.395 119.011 120.500 -0.155 0.000 4.016 81 R HA -0.187 4.153 4.340 -0.000 0.000 0.385 81 R C -0.199 176.024 176.300 -0.129 0.000 1.158 81 R CA 1.298 57.331 56.100 -0.111 0.000 1.117 81 R CB -1.845 28.383 30.300 -0.120 0.000 1.635 81 R HN 0.306 nan 8.270 nan 0.000 0.560 82 K N 0.279 120.611 120.400 -0.113 0.000 2.328 82 K HA 0.671 4.991 4.320 -0.000 0.000 0.246 82 K C -0.805 175.739 176.600 -0.093 0.000 0.955 82 K CA -0.855 55.355 56.287 -0.127 0.000 0.817 82 K CB 2.977 35.417 32.500 -0.100 0.000 1.208 82 K HN -0.175 nan 8.250 nan 0.000 0.432 83 V N 3.602 123.428 119.914 -0.147 0.000 2.540 83 V HA 0.472 4.592 4.120 -0.000 0.000 0.302 83 V C -0.790 175.173 176.094 -0.220 0.000 1.035 83 V CA -0.726 61.488 62.300 -0.143 0.000 0.873 83 V CB 1.551 33.257 31.823 -0.195 0.000 0.992 83 V HN 0.578 nan 8.190 nan 0.000 0.428 84 I N 5.922 126.346 120.570 -0.243 0.000 2.474 84 I HA 0.534 4.704 4.170 -0.000 0.000 0.294 84 I C -0.684 175.021 176.117 -0.687 0.000 1.005 84 I CA -0.537 60.398 61.300 -0.608 0.000 1.113 84 I CB 2.053 39.441 38.000 -1.020 0.000 1.289 84 I HN 0.376 nan 8.210 nan 0.000 0.436 85 I N 4.709 124.868 120.570 -0.685 0.000 2.382 85 I HA 0.253 4.423 4.170 -0.000 0.000 0.286 85 I C -1.357 174.554 176.117 -0.345 0.000 1.002 85 I CA -0.458 60.601 61.300 -0.402 0.000 1.135 85 I CB 0.949 38.776 38.000 -0.287 0.000 1.288 85 I HN 0.463 nan 8.210 nan 0.000 0.448 86 W N 6.099 127.442 121.300 0.071 0.000 2.314 86 W HA 0.627 5.287 4.660 -0.000 0.000 0.310 86 W C 0.483 177.137 176.519 0.226 0.000 1.075 86 W CA -0.615 56.828 57.345 0.163 0.000 1.253 86 W CB 0.564 30.147 29.460 0.205 0.000 1.238 86 W HN 0.439 nan 8.180 nan 0.000 0.440 87 R N 1.726 122.407 120.500 0.301 0.000 2.519 87 R HA 0.529 4.869 4.340 -0.000 0.000 0.244 87 R C -0.688 175.454 176.300 -0.262 0.000 1.241 87 R CA -0.412 55.720 56.100 0.054 0.000 1.120 87 R CB 0.820 31.147 30.300 0.045 0.000 1.333 87 R HN 0.594 nan 8.270 nan 0.000 0.587 88 E N -0.181 119.763 120.200 -0.427 0.000 2.347 88 E HA 0.165 4.515 4.350 -0.000 0.000 0.285 88 E C -1.716 174.670 176.600 -0.357 0.000 0.925 88 E CA -0.275 55.689 56.400 -0.727 0.000 0.779 88 E CB 1.495 30.423 29.700 -1.287 0.000 1.233 88 E HN 0.606 nan 8.360 nan 0.000 0.414 89 E N 3.629 123.666 120.200 -0.271 0.000 3.626 89 E HA 0.206 4.556 4.350 -0.000 0.000 0.245 89 E C -1.121 175.410 176.600 -0.114 0.000 1.236 89 E CA -0.455 55.860 56.400 -0.142 0.000 1.072 89 E CB 0.592 30.246 29.700 -0.076 0.000 1.309 89 E HN 0.510 nan 8.360 nan 0.000 0.400 90 N N 0.964 119.586 118.700 -0.130 0.000 2.606 90 N HA -0.165 4.575 4.740 -0.000 0.000 0.274 90 N C 0.621 176.089 175.510 -0.069 0.000 1.242 90 N CA 1.209 54.211 53.050 -0.080 0.000 0.648 90 N CB -0.938 37.521 38.487 -0.046 0.000 0.904 90 N HN 0.800 nan 8.380 nan 0.000 0.550 91 G N 0.647 109.400 108.800 -0.079 0.000 2.270 91 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.268 91 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.268 91 G C 0.326 175.222 174.900 -0.007 0.000 0.982 91 G CA 1.098 46.197 45.100 -0.002 0.000 0.628 91 G HN 0.761 nan 8.290 nan 0.000 0.544 92 T N 0.927 115.425 114.554 -0.093 0.000 2.848 92 T HA 0.364 4.714 4.350 -0.000 0.000 0.283 92 T C -0.297 174.332 174.700 -0.118 0.000 0.919 92 T CA -0.001 62.068 62.100 -0.052 0.000 1.071 92 T CB 0.060 68.900 68.868 -0.048 0.000 0.912 92 T HN 0.317 nan 8.240 nan 0.000 0.570 93 W N 3.381 124.702 121.300 0.035 0.000 2.288 93 W HA 0.381 5.041 4.660 -0.000 0.000 0.325 93 W C 0.732 177.301 176.519 0.084 0.000 1.019 93 W CA -0.660 56.712 57.345 0.044 0.000 1.403 93 W CB 0.559 30.006 29.460 -0.020 0.000 1.226 93 W HN 0.634 nan 8.180 nan 0.000 0.391 94 E N 1.171 121.560 120.200 0.315 0.000 2.449 94 E HA 0.383 4.733 4.350 -0.000 0.000 0.254 94 E C -1.025 175.799 176.600 0.373 0.000 0.907 94 E CA -1.451 55.128 56.400 0.299 0.000 0.840 94 E CB 1.747 31.544 29.700 0.162 0.000 1.459 94 E HN 0.008 nan 8.360 nan 0.000 0.407 95 K N 1.103 121.647 120.400 0.241 0.000 2.293 95 K HA 0.183 4.503 4.320 -0.000 0.000 0.267 95 K C 0.066 176.696 176.600 0.051 0.000 1.010 95 K CA -0.089 56.242 56.287 0.073 0.000 0.875 95 K CB 0.661 33.115 32.500 -0.077 0.000 1.106 95 K HN 0.494 nan 8.250 nan 0.000 0.450 96 S N 2.248 117.990 115.700 0.070 0.000 2.556 96 S HA 0.072 4.542 4.470 -0.000 0.000 0.216 96 S C -0.048 174.684 174.600 0.219 0.000 0.970 96 S CA -0.052 58.236 58.200 0.147 0.000 0.912 96 S CB -0.222 63.092 63.200 0.189 0.000 0.790 96 S HN 0.812 nan 8.310 nan 0.000 0.504 97 H N -0.167 118.853 119.070 -0.084 0.000 2.938 97 H HA 0.510 5.066 4.556 -0.000 0.000 0.273 97 H C -1.884 173.256 175.328 -0.314 0.000 1.380 97 H CA -0.554 55.390 56.048 -0.173 0.000 1.314 97 H CB 0.849 30.417 29.762 -0.323 0.000 1.880 97 H HN 0.241 nan 8.280 nan 0.000 0.489 98 E N 1.946 121.495 120.200 -1.085 0.000 2.366 98 E HA 0.275 4.625 4.350 -0.000 0.000 0.278 98 E C -1.879 174.305 176.600 -0.695 0.000 0.923 98 E CA -0.767 55.201 56.400 -0.720 0.000 0.761 98 E CB 1.876 31.285 29.700 -0.485 0.000 1.231 98 E HN 0.638 nan 8.360 nan 0.000 0.443 99 H N 2.161 120.950 119.070 -0.467 0.000 3.018 99 H HA 0.537 5.093 4.556 -0.000 0.000 0.334 99 H C -1.759 173.437 175.328 -0.220 0.000 0.983 99 H CA -0.168 55.709 56.048 -0.284 0.000 1.363 99 H CB 1.633 31.280 29.762 -0.193 0.000 1.668 99 H HN 0.514 nan 8.280 nan 0.000 0.513 100 A N 3.765 126.260 122.820 -0.542 0.000 3.154 100 A HA 0.301 4.621 4.320 -0.000 0.000 0.310 100 A C 1.290 178.605 177.584 -0.448 0.000 1.093 100 A CA 0.068 51.854 52.037 -0.418 0.000 1.006 100 A CB -0.366 18.489 19.000 -0.242 0.000 1.084 100 A HN 0.775 nan 8.150 nan 0.000 0.549 101 G N -0.738 107.592 108.800 -0.782 0.000 3.088 101 G HA2 0.207 4.167 3.960 -0.000 0.000 0.212 101 G HA3 0.207 4.167 3.960 -0.000 0.000 0.212 101 G C 0.385 175.384 174.900 0.164 0.000 1.173 101 G CA 0.069 44.991 45.100 -0.297 0.000 0.779 101 G HN 0.734 nan 8.290 nan 0.000 0.540 102 H N -0.371 118.592 119.070 -0.179 0.000 2.524 102 H HA 0.190 4.746 4.556 -0.000 0.000 0.353 102 H C -0.110 175.166 175.328 -0.087 0.000 1.136 102 H CA -0.998 54.993 56.048 -0.095 0.000 1.193 102 H CB 2.412 32.131 29.762 -0.072 0.000 1.558 102 H HN 0.007 nan 8.280 nan 0.000 0.515 103 D N 0.934 121.362 120.400 0.047 0.000 2.347 103 D HA 0.007 4.647 4.640 -0.000 0.000 0.215 103 D C 0.246 176.549 176.300 0.005 0.000 0.976 103 D CA 0.803 54.806 54.000 0.005 0.000 0.884 103 D CB 0.597 41.392 40.800 -0.008 0.000 0.915 103 D HN 0.237 nan 8.370 nan 0.000 0.526 104 S N -0.963 114.759 115.700 0.036 0.000 2.971 104 S HA 0.282 4.752 4.470 -0.000 0.000 0.320 104 S C -0.233 174.414 174.600 0.077 0.000 1.111 104 S CA -0.667 57.562 58.200 0.049 0.000 0.870 104 S CB 1.903 65.152 63.200 0.083 0.000 1.331 104 S HN 0.050 nan 8.310 nan 0.000 0.635 105 S N 0.352 116.170 115.700 0.197 0.000 2.569 105 S HA 0.254 4.724 4.470 -0.000 0.000 0.274 105 S C -0.692 174.033 174.600 0.208 0.000 1.353 105 S CA -0.234 58.169 58.200 0.338 0.000 1.023 105 S CB -0.007 63.596 63.200 0.673 0.000 0.876 105 S HN 0.414 nan 8.310 nan 0.000 0.540 106 V N 5.672 125.720 119.914 0.224 0.000 2.305 106 V HA 0.292 4.412 4.120 -0.000 0.000 0.275 106 V C 0.746 176.955 176.094 0.191 0.000 1.020 106 V CA -0.830 61.539 62.300 0.114 0.000 0.811 106 V CB 0.977 32.795 31.823 -0.008 0.000 1.031 106 V HN 0.890 nan 8.190 nan 0.000 0.439 107 N N 1.804 120.530 118.700 0.043 0.000 2.309 107 N HA -0.042 4.698 4.740 -0.000 0.000 0.182 107 N C 0.766 176.281 175.510 0.008 0.000 1.018 107 N CA 0.823 53.822 53.050 -0.086 0.000 0.876 107 N CB 0.435 38.775 38.487 -0.245 0.000 0.972 107 N HN 0.600 nan 8.380 nan 0.000 0.434 108 S N -0.910 114.789 115.700 -0.002 0.000 2.596 108 S HA 0.618 5.088 4.470 -0.000 0.000 0.270 108 S C -1.453 173.121 174.600 -0.042 0.000 1.155 108 S CA -0.648 57.559 58.200 0.011 0.000 0.827 108 S CB 1.514 64.711 63.200 -0.005 0.000 1.130 108 S HN -0.202 nan 8.310 nan 0.000 0.467 109 V N 1.084 120.976 119.914 -0.036 0.000 3.114 109 V HA 0.834 4.954 4.120 -0.000 0.000 0.308 109 V C -0.806 175.236 176.094 -0.087 0.000 1.168 109 V CA -0.574 61.649 62.300 -0.128 0.000 1.015 109 V CB 1.807 33.520 31.823 -0.183 0.000 1.050 109 V HN 1.095 nan 8.190 nan 0.000 0.433 110 C N 2.239 121.434 119.300 -0.175 0.000 3.241 110 C HA 0.638 5.098 4.460 -0.000 0.000 0.348 110 C C -2.037 172.810 174.990 -0.238 0.000 1.180 110 C CA -0.862 58.136 59.018 -0.033 0.000 1.273 110 C CB 1.128 29.003 27.740 0.226 0.000 1.620 110 C HN 0.918 nan 8.230 nan 0.000 0.510 111 W N 3.385 124.624 121.300 -0.101 0.000 2.438 111 W HA 0.626 5.286 4.660 -0.000 0.000 0.324 111 W C 0.456 176.486 176.519 -0.815 0.000 1.119 111 W CA -0.134 57.003 57.345 -0.347 0.000 1.221 111 W CB 1.136 30.464 29.460 -0.220 0.000 1.253 111 W HN 1.005 nan 8.180 nan 0.000 0.555 112 A N 4.055 126.224 122.820 -1.083 0.000 2.351 112 A HA 0.502 4.822 4.320 -0.000 0.000 0.257 112 A C -2.280 174.837 177.584 -0.779 0.000 1.087 112 A CA -1.346 49.643 52.037 -1.746 0.000 0.798 112 A CB -0.407 17.383 19.000 -2.017 0.000 1.033 112 A HN 0.430 nan 8.150 nan 0.000 0.488 113 P HA -0.088 nan 4.420 nan 0.000 0.263 113 P C 0.675 177.625 177.300 -0.584 0.000 1.175 113 P CA 0.527 63.281 63.100 -0.576 0.000 0.761 113 P CB 0.211 31.442 31.700 -0.783 0.000 0.794 114 H N 2.180 120.998 119.070 -0.420 0.000 2.554 114 H HA -0.172 4.384 4.556 -0.000 0.000 0.290 114 H C 0.453 175.635 175.328 -0.242 0.000 1.058 114 H CA 1.328 57.171 56.048 -0.342 0.000 1.224 114 H CB -0.524 28.887 29.762 -0.584 0.000 1.359 114 H HN 0.410 nan 8.280 nan 0.000 0.589 115 D N 1.059 121.049 120.400 -0.684 0.000 2.162 115 D HA -0.094 4.546 4.640 -0.000 0.000 0.203 115 D C 1.395 177.659 176.300 -0.060 0.000 0.967 115 D CA 0.599 54.346 54.000 -0.421 0.000 0.840 115 D CB -0.424 40.014 40.800 -0.603 0.000 0.972 115 D HN 0.615 nan 8.370 nan 0.000 0.482 116 Y N 1.110 121.287 120.300 -0.205 0.000 2.542 116 Y HA 0.169 4.719 4.550 -0.000 0.000 0.326 116 Y C 1.859 177.787 175.900 0.046 0.000 1.218 116 Y CA -0.387 57.694 58.100 -0.031 0.000 1.277 116 Y CB -0.177 38.279 38.460 -0.007 0.000 1.064 116 Y HN -0.015 nan 8.280 nan 0.000 0.499 117 G N 1.316 110.230 108.800 0.190 0.000 2.503 117 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.235 117 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.235 117 G C -1.172 173.863 174.900 0.226 0.000 1.179 117 G CA -0.314 44.938 45.100 0.253 0.000 0.944 117 G HN 0.152 nan 8.290 nan 0.000 0.580 118 L N 0.883 122.215 121.223 0.181 0.000 2.366 118 L HA 0.820 5.160 4.340 -0.000 0.000 0.266 118 L C -0.509 176.480 176.870 0.198 0.000 1.010 118 L CA -0.506 54.306 54.840 -0.046 0.000 0.879 118 L CB 0.756 42.637 42.059 -0.295 0.000 1.228 118 L HN 0.540 nan 8.230 nan 0.000 0.439 119 I N 4.518 125.187 120.570 0.165 0.000 2.465 119 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 119 I C -1.092 175.017 176.117 -0.013 0.000 1.014 119 I CA -0.800 60.593 61.300 0.156 0.000 1.093 119 I CB 2.145 40.227 38.000 0.137 0.000 1.267 119 I HN 0.382 nan 8.210 nan 0.000 0.431 120 L N 6.010 127.157 121.223 -0.126 0.000 2.307 120 L HA 0.796 5.136 4.340 -0.000 0.000 0.284 120 L C -0.314 176.390 176.870 -0.276 0.000 1.023 120 L CA -0.213 54.303 54.840 -0.540 0.000 0.810 120 L CB 1.540 43.055 42.059 -0.907 0.000 1.231 120 L HN 0.690 nan 8.230 nan 0.000 0.423 121 A N 4.515 127.207 122.820 -0.213 0.000 2.285 121 A HA 0.667 4.987 4.320 -0.000 0.000 0.310 121 A C -0.962 176.442 177.584 -0.301 0.000 1.266 121 A CA -0.442 51.444 52.037 -0.253 0.000 0.832 121 A CB 0.329 19.183 19.000 -0.244 0.000 1.163 121 A HN 0.736 nan 8.150 nan 0.000 0.499 122 C N 1.925 121.050 119.300 -0.292 0.000 2.408 122 C HA 0.819 5.279 4.460 -0.000 0.000 0.321 122 C C 0.847 175.754 174.990 -0.138 0.000 1.245 122 C CA -0.715 58.169 59.018 -0.224 0.000 1.523 122 C CB 1.049 28.636 27.740 -0.254 0.000 2.178 122 C HN 1.025 nan 8.230 nan 0.000 0.488 123 G N 2.129 110.864 108.800 -0.109 0.000 2.416 123 G HA2 0.615 4.575 3.960 -0.000 0.000 0.324 123 G HA3 0.615 4.575 3.960 -0.000 0.000 0.324 123 G C -0.249 174.657 174.900 0.011 0.000 1.194 123 G CA -0.089 44.981 45.100 -0.051 0.000 0.922 123 G HN 0.927 nan 8.290 nan 0.000 0.467 124 S N 0.379 116.149 115.700 0.115 0.000 2.745 124 S HA 0.487 4.956 4.470 -0.000 0.000 0.292 124 S C 1.295 175.901 174.600 0.010 0.000 1.133 124 S CA 0.051 58.325 58.200 0.124 0.000 0.998 124 S CB 1.740 65.135 63.200 0.324 0.000 1.087 124 S HN 0.686 nan 8.310 nan 0.000 0.551 125 S N -0.246 115.466 115.700 0.020 0.000 2.607 125 S HA -0.023 4.447 4.470 -0.000 0.000 0.224 125 S C 0.803 175.390 174.600 -0.021 0.000 0.969 125 S CA 0.850 59.031 58.200 -0.032 0.000 0.927 125 S CB -0.999 62.220 63.200 0.032 0.000 0.772 125 S HN 0.810 nan 8.310 nan 0.000 0.533 126 D N -0.795 119.602 120.400 -0.005 0.000 2.354 126 D HA 0.286 4.926 4.640 -0.000 0.000 0.209 126 D C 1.347 177.629 176.300 -0.030 0.000 1.015 126 D CA 0.766 54.759 54.000 -0.013 0.000 0.867 126 D CB -0.343 40.447 40.800 -0.016 0.000 0.933 126 D HN 0.378 nan 8.370 nan 0.000 0.520 127 G N -0.937 107.841 108.800 -0.038 0.000 2.168 127 G HA2 0.038 3.998 3.960 -0.000 0.000 0.197 127 G HA3 0.038 3.998 3.960 -0.000 0.000 0.197 127 G C 0.338 175.224 174.900 -0.024 0.000 0.997 127 G CA -0.070 45.025 45.100 -0.009 0.000 0.658 127 G HN 0.760 nan 8.290 nan 0.000 0.513 128 A N -0.622 122.137 122.820 -0.102 0.000 2.352 128 A HA 0.988 5.307 4.320 -0.000 0.000 0.299 128 A C -0.244 177.233 177.584 -0.179 0.000 1.160 128 A CA -0.590 51.331 52.037 -0.193 0.000 0.933 128 A CB 1.094 19.865 19.000 -0.382 0.000 1.387 128 A HN 0.911 nan 8.150 nan 0.000 0.487 129 I N 0.121 120.564 120.570 -0.212 0.000 2.680 129 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 129 I C -0.278 175.804 176.117 -0.058 0.000 1.244 129 I CA -0.292 60.937 61.300 -0.119 0.000 1.042 129 I CB 2.581 40.387 38.000 -0.323 0.000 1.277 129 I HN 0.747 nan 8.210 nan 0.000 0.423 130 S N 6.045 121.806 115.700 0.101 0.000 2.607 130 S HA 0.874 5.344 4.470 -0.000 0.000 0.303 130 S C -0.874 173.621 174.600 -0.175 0.000 1.086 130 S CA -0.792 57.455 58.200 0.078 0.000 0.995 130 S CB 2.243 65.660 63.200 0.362 0.000 1.084 130 S HN 0.533 nan 8.310 nan 0.000 0.507 131 L N 1.862 122.980 121.223 -0.176 0.000 2.492 131 L HA 0.372 4.712 4.340 -0.000 0.000 0.258 131 L C -0.995 175.848 176.870 -0.045 0.000 1.028 131 L CA -0.379 54.333 54.840 -0.214 0.000 0.900 131 L CB 1.123 42.900 42.059 -0.469 0.000 1.191 131 L HN 0.599 nan 8.230 nan 0.000 0.459 132 L N 2.593 123.785 121.223 -0.052 0.000 2.456 132 L HA 0.263 4.603 4.340 -0.000 0.000 0.277 132 L C 0.360 177.437 176.870 0.344 0.000 1.124 132 L CA 0.245 55.156 54.840 0.118 0.000 0.880 132 L CB 0.237 42.303 42.059 0.011 0.000 1.192 132 L HN 0.493 nan 8.230 nan 0.000 0.463 133 T N 1.561 116.311 114.554 0.328 0.000 2.944 133 T HA 0.384 4.734 4.350 -0.000 0.000 0.284 133 T C -0.884 173.869 174.700 0.088 0.000 1.010 133 T CA -0.358 61.893 62.100 0.251 0.000 1.025 133 T CB 1.692 70.679 68.868 0.198 0.000 1.079 133 T HN 0.268 nan 8.240 nan 0.000 0.516 134 Y N 0.962 121.070 120.300 -0.320 0.000 2.352 134 Y HA 0.501 5.051 4.550 -0.000 0.000 0.339 134 Y C -0.458 175.174 175.900 -0.447 0.000 0.992 134 Y CA -0.914 56.684 58.100 -0.835 0.000 1.100 134 Y CB 1.461 39.376 38.460 -0.907 0.000 1.192 134 Y HN 0.561 nan 8.280 nan 0.000 0.458 135 T N 5.754 119.777 114.554 -0.886 0.000 2.991 135 T HA 0.448 4.798 4.350 -0.000 0.000 0.347 135 T C 0.795 175.067 174.700 -0.714 0.000 1.122 135 T CA -0.006 61.724 62.100 -0.615 0.000 1.062 135 T CB 0.591 69.257 68.868 -0.336 0.000 1.043 135 T HN 1.099 nan 8.240 nan 0.000 0.491 136 G N 4.031 112.431 108.800 -0.667 0.000 5.001 136 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.306 136 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.306 136 G C 0.267 174.893 174.900 -0.458 0.000 1.491 136 G CA 0.783 45.606 45.100 -0.462 0.000 1.324 136 G HN 0.607 nan 8.290 nan 0.000 0.829 137 E N 0.219 120.194 120.200 -0.375 0.000 2.518 137 E HA 0.497 4.847 4.350 -0.000 0.000 0.241 137 E C 0.907 177.443 176.600 -0.106 0.000 0.899 137 E CA -0.207 56.093 56.400 -0.166 0.000 0.888 137 E CB 0.029 29.686 29.700 -0.072 0.000 1.426 137 E HN 0.737 nan 8.360 nan 0.000 0.401 138 G N 1.365 110.214 108.800 0.081 0.000 2.707 138 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.271 138 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.271 138 G C -0.197 174.796 174.900 0.156 0.000 0.681 138 G CA 0.641 45.868 45.100 0.213 0.000 2.072 138 G HN 0.105 nan 8.290 nan 0.000 0.569 139 Q N -0.406 119.385 119.800 -0.014 0.000 2.289 139 Q HA 0.492 4.832 4.340 -0.000 0.000 0.270 139 Q C -1.760 174.085 176.000 -0.259 0.000 1.038 139 Q CA -0.785 54.982 55.803 -0.059 0.000 0.812 139 Q CB 2.153 30.822 28.738 -0.115 0.000 1.300 139 Q HN 0.408 nan 8.270 nan 0.000 0.427 140 W N 1.454 122.626 121.300 -0.213 0.000 2.830 140 W HA 0.351 5.011 4.660 -0.000 0.000 0.335 140 W C -0.266 176.202 176.519 -0.086 0.000 1.043 140 W CA -0.417 56.819 57.345 -0.182 0.000 1.239 140 W CB 1.530 30.742 29.460 -0.412 0.000 1.378 140 W HN 0.483 nan 8.180 nan 0.000 0.456 141 E N 1.119 121.403 120.200 0.140 0.000 2.318 141 E HA 0.520 4.870 4.350 -0.000 0.000 0.265 141 E C -0.701 175.965 176.600 0.109 0.000 1.069 141 E CA -0.727 55.741 56.400 0.114 0.000 0.893 141 E CB 1.675 31.429 29.700 0.089 0.000 1.076 141 E HN 0.148 nan 8.360 nan 0.000 0.414 142 V N 2.609 122.579 119.914 0.093 0.000 2.383 142 V HA 0.129 4.249 4.120 -0.000 0.000 0.261 142 V C -0.610 175.553 176.094 0.115 0.000 0.987 142 V CA -0.754 61.577 62.300 0.053 0.000 0.853 142 V CB 0.299 32.122 31.823 0.000 0.000 1.095 142 V HN 0.552 nan 8.190 nan 0.000 0.461 143 K N 3.221 123.718 120.400 0.162 0.000 2.294 143 K HA 0.222 4.542 4.320 -0.000 0.000 0.288 143 K C 0.132 176.829 176.600 0.161 0.000 1.072 143 K CA 0.083 56.507 56.287 0.228 0.000 0.960 143 K CB 0.734 33.488 32.500 0.424 0.000 1.043 143 K HN 0.494 nan 8.250 nan 0.000 0.455 144 K N 3.606 124.082 120.400 0.126 0.000 2.110 144 K HA 0.296 4.616 4.320 -0.000 0.000 0.263 144 K C -0.521 176.111 176.600 0.052 0.000 0.975 144 K CA -0.595 55.729 56.287 0.062 0.000 0.895 144 K CB 0.811 33.353 32.500 0.069 0.000 1.060 144 K HN 0.445 nan 8.250 nan 0.000 0.448 145 I N 4.447 124.999 120.570 -0.029 0.000 2.316 145 I HA 0.098 4.268 4.170 -0.000 0.000 0.286 145 I C -0.032 176.058 176.117 -0.045 0.000 1.107 145 I CA -0.603 60.685 61.300 -0.019 0.000 1.219 145 I CB 0.458 38.351 38.000 -0.178 0.000 1.455 145 I HN 0.529 nan 8.210 nan 0.000 0.498 146 N N 4.439 123.136 118.700 -0.006 0.000 2.454 146 N HA -0.008 4.732 4.740 -0.000 0.000 0.254 146 N C 0.130 175.648 175.510 0.014 0.000 1.228 146 N CA 0.402 53.438 53.050 -0.023 0.000 0.900 146 N CB 0.404 38.886 38.487 -0.008 0.000 1.089 146 N HN 0.435 nan 8.380 nan 0.000 0.449 147 N N 0.298 118.996 118.700 -0.003 0.000 2.669 147 N HA -0.211 4.529 4.740 -0.000 0.000 0.266 147 N C 0.231 175.783 175.510 0.069 0.000 1.024 147 N CA 0.777 53.842 53.050 0.025 0.000 0.766 147 N CB -0.739 37.763 38.487 0.024 0.000 0.898 147 N HN 0.650 nan 8.380 nan 0.000 0.548 148 A N -0.138 122.730 122.820 0.080 0.000 2.044 148 A HA 0.058 4.377 4.320 -0.000 0.000 0.213 148 A C 0.593 178.165 177.584 -0.022 0.000 1.169 148 A CA 0.943 53.095 52.037 0.191 0.000 0.724 148 A CB 0.293 19.305 19.000 0.020 0.000 0.840 148 A HN 0.545 nan 8.150 nan 0.000 0.463 149 H N -2.472 116.649 119.070 0.084 0.000 2.865 149 H HA 0.287 4.843 4.556 -0.000 0.000 0.372 149 H C 0.536 175.859 175.328 -0.010 0.000 1.173 149 H CA 0.107 56.172 56.048 0.029 0.000 1.147 149 H CB 1.713 31.459 29.762 -0.027 0.000 1.805 149 H HN 0.117 nan 8.280 nan 0.000 0.553 150 T N 1.648 116.268 114.554 0.110 0.000 2.639 150 T HA -0.013 4.337 4.350 -0.000 0.000 0.261 150 T C 2.023 176.737 174.700 0.023 0.000 1.053 150 T CA 1.224 63.354 62.100 0.051 0.000 1.158 150 T CB 0.020 68.916 68.868 0.046 0.000 0.863 150 T HN 0.449 nan 8.240 nan 0.000 0.413 151 I N 0.213 120.775 120.570 -0.014 0.000 3.228 151 I HA 0.344 4.513 4.170 -0.000 0.000 0.279 151 I C 1.299 177.344 176.117 -0.119 0.000 1.221 151 I CA 0.047 61.320 61.300 -0.045 0.000 1.458 151 I CB 0.104 38.084 38.000 -0.033 0.000 1.105 151 I HN 0.387 nan 8.210 nan 0.000 0.445 152 G N -0.325 108.372 108.800 -0.170 0.000 2.320 152 G HA2 0.240 4.200 3.960 -0.000 0.000 0.297 152 G HA3 0.240 4.200 3.960 -0.000 0.000 0.297 152 G C -2.046 172.669 174.900 -0.307 0.000 1.344 152 G CA -0.558 44.416 45.100 -0.211 0.000 0.851 152 G HN -0.027 nan 8.290 nan 0.000 0.567 153 C N 0.406 119.532 119.300 -0.289 0.000 2.507 153 C HA 0.835 5.294 4.460 -0.000 0.000 0.319 153 C C 0.751 175.534 174.990 -0.346 0.000 1.208 153 C CA -0.520 58.271 59.018 -0.378 0.000 1.619 153 C CB 0.962 28.594 27.740 -0.180 0.000 2.230 153 C HN 0.730 nan 8.230 nan 0.000 0.492 154 N N 2.310 120.784 118.700 -0.376 0.000 2.612 154 N HA 0.252 4.992 4.740 -0.000 0.000 0.224 154 N C 0.017 175.401 175.510 -0.210 0.000 1.051 154 N CA 0.483 53.352 53.050 -0.303 0.000 0.889 154 N CB 0.237 38.523 38.487 -0.334 0.000 1.449 154 N HN 0.805 nan 8.380 nan 0.000 0.442 155 A N 0.991 123.692 122.820 -0.198 0.000 2.350 155 A HA 0.735 5.055 4.320 -0.000 0.000 0.324 155 A C -0.818 176.729 177.584 -0.062 0.000 1.118 155 A CA -0.421 51.551 52.037 -0.110 0.000 0.783 155 A CB 1.591 20.531 19.000 -0.100 0.000 1.236 155 A HN -0.090 nan 8.150 nan 0.000 0.457 156 V N 1.144 121.047 119.914 -0.019 0.000 2.623 156 V HA 0.711 4.831 4.120 -0.000 0.000 0.304 156 V C -0.214 175.930 176.094 0.084 0.000 1.054 156 V CA -0.357 61.935 62.300 -0.015 0.000 0.882 156 V CB 1.824 33.566 31.823 -0.135 0.000 1.002 156 V HN 0.981 nan 8.190 nan 0.000 0.424 157 S N 3.679 119.477 115.700 0.164 0.000 2.547 157 S HA 0.679 5.149 4.470 -0.000 0.000 0.281 157 S C -1.741 173.056 174.600 0.329 0.000 1.118 157 S CA -0.480 57.904 58.200 0.307 0.000 0.947 157 S CB 0.975 64.401 63.200 0.377 0.000 1.053 157 S HN 0.533 nan 8.310 nan 0.000 0.482 158 W N 3.315 124.744 121.300 0.214 0.000 2.315 158 W HA 0.637 5.296 4.660 -0.000 0.000 0.316 158 W C 0.636 177.116 176.519 -0.065 0.000 1.211 158 W CA -0.301 57.135 57.345 0.152 0.000 1.201 158 W CB 0.913 30.427 29.460 0.089 0.000 1.184 158 W HN 0.841 nan 8.180 nan 0.000 0.544 159 A N 6.712 129.387 122.820 -0.241 0.000 2.445 159 A HA 0.334 4.654 4.320 -0.000 0.000 0.242 159 A C -1.862 175.504 177.584 -0.363 0.000 1.075 159 A CA -1.175 50.201 52.037 -1.100 0.000 0.777 159 A CB -0.615 17.614 19.000 -1.286 0.000 1.013 159 A HN 0.460 nan 8.150 nan 0.000 0.493 160 P HA 0.054 nan 4.420 nan 0.000 0.266 160 P C -0.220 177.039 177.300 -0.068 0.000 1.186 160 P CA 0.428 63.459 63.100 -0.115 0.000 0.767 160 P CB 0.443 32.111 31.700 -0.053 0.000 0.820 161 A N 3.704 126.461 122.820 -0.104 0.000 2.666 161 A HA 0.294 4.614 4.320 -0.000 0.000 0.301 161 A C 0.254 177.839 177.584 0.002 0.000 1.470 161 A CA -0.300 51.649 52.037 -0.147 0.000 1.159 161 A CB -0.899 17.852 19.000 -0.415 0.000 1.116 161 A HN 0.366 nan 8.150 nan 0.000 0.548 162 V N 4.169 124.163 119.914 0.133 0.000 2.394 162 V HA 0.195 4.315 4.120 -0.000 0.000 0.282 162 V C 0.445 176.741 176.094 0.337 0.000 1.031 162 V CA -0.514 61.894 62.300 0.180 0.000 0.881 162 V CB 1.441 33.347 31.823 0.139 0.000 0.982 162 V HN 0.545 nan 8.190 nan 0.000 0.451 163 V N 7.719 127.809 119.914 0.294 0.000 2.732 163 V HA 0.290 4.410 4.120 -0.000 0.000 0.297 163 V C -0.996 175.163 176.094 0.108 0.000 1.060 163 V CA -0.825 61.639 62.300 0.272 0.000 1.038 163 V CB 1.116 33.062 31.823 0.203 0.000 1.003 163 V HN 0.889 nan 8.190 nan 0.000 0.481 174 Q N 0.158 119.949 119.800 -0.014 0.000 2.451 174 Q HA 0.674 5.014 4.340 -0.000 0.000 0.281 174 Q C -0.689 175.306 176.000 -0.009 0.000 1.099 174 Q CA -1.020 54.776 55.803 -0.011 0.000 0.806 174 Q CB 2.669 31.407 28.738 0.000 0.000 1.419 174 Q HN 0.635 nan 8.270 nan 0.000 0.427 175 K N 0.847 121.244 120.400 -0.006 0.000 3.255 175 K HA -0.066 4.254 4.320 -0.000 0.000 0.267 175 K C -2.419 174.140 176.600 -0.067 0.000 1.195 175 K CA -0.184 56.113 56.287 0.016 0.000 0.805 175 K CB -1.291 31.237 32.500 0.046 0.000 1.325 175 K HN 0.619 nan 8.250 nan 0.000 0.489 176 P HA -0.136 nan 4.420 nan 0.000 0.271 176 P C -0.350 176.620 177.300 -0.551 0.000 1.197 176 P CA 0.303 63.204 63.100 -0.331 0.000 0.777 176 P CB 0.446 31.939 31.700 -0.345 0.000 0.827 177 N N 0.963 119.435 118.700 -0.380 0.000 2.488 177 N HA 0.148 4.888 4.740 -0.000 0.000 0.274 177 N C -0.458 174.821 175.510 -0.385 0.000 1.111 177 N CA 0.115 52.990 53.050 -0.292 0.000 0.974 177 N CB 0.202 38.601 38.487 -0.146 0.000 1.089 177 N HN 0.355 nan 8.380 nan 0.000 0.465 178 Y N 0.833 121.100 120.300 -0.055 0.000 2.420 178 Y HA 0.400 4.950 4.550 -0.000 0.000 0.334 178 Y C 1.101 176.942 175.900 -0.098 0.000 1.094 178 Y CA -0.801 57.265 58.100 -0.056 0.000 1.126 178 Y CB 1.293 39.720 38.460 -0.055 0.000 1.217 178 Y HN 0.330 nan 8.280 nan 0.000 0.462 179 I N 3.289 123.937 120.570 0.130 0.000 2.397 179 I HA 0.019 4.189 4.170 -0.000 0.000 0.291 179 I C -0.110 176.054 176.117 0.079 0.000 1.125 179 I CA 0.016 61.361 61.300 0.075 0.000 1.961 179 I CB -0.746 37.313 38.000 0.098 0.000 1.508 179 I HN 0.431 nan 8.210 nan 0.000 0.886 180 K N 5.363 125.748 120.400 -0.025 0.000 2.036 180 K HA 0.037 4.357 4.320 -0.000 0.000 0.246 180 K C 0.118 176.849 176.600 0.218 0.000 1.148 180 K CA 0.349 56.618 56.287 -0.029 0.000 1.200 180 K CB -0.149 32.288 32.500 -0.105 0.000 0.964 180 K HN 0.488 nan 8.250 nan 0.000 0.364 181 R N 1.940 122.581 120.500 0.235 0.000 2.758 181 R HA 0.574 4.914 4.340 -0.000 0.000 0.265 181 R C -0.492 175.906 176.300 0.162 0.000 1.016 181 R CA -0.940 55.270 56.100 0.184 0.000 1.040 181 R CB 1.027 31.439 30.300 0.186 0.000 1.152 181 R HN 0.389 nan 8.270 nan 0.000 0.503 182 F N -1.725 118.247 119.950 0.036 0.000 2.652 182 F HA 0.622 5.149 4.527 -0.000 0.000 0.320 182 F C -1.489 174.405 175.800 0.158 0.000 1.115 182 F CA -1.185 56.722 58.000 -0.156 0.000 1.053 182 F CB 0.430 38.863 39.000 -0.944 0.000 1.297 182 F HN 0.643 nan 8.300 nan 0.000 0.471 183 A N 2.305 125.461 122.820 0.560 0.000 2.274 183 A HA 0.947 5.267 4.320 -0.000 0.000 0.297 183 A C -0.062 177.741 177.584 0.365 0.000 1.191 183 A CA -0.158 52.095 52.037 0.361 0.000 0.889 183 A CB 0.585 19.644 19.000 0.099 0.000 1.294 183 A HN 2.233 nan 8.150 nan 0.000 0.506 184 S N -1.235 114.617 115.700 0.253 0.000 2.551 184 S HA 0.506 4.976 4.470 -0.000 0.000 0.325 184 S C -0.364 174.334 174.600 0.162 0.000 0.963 184 S CA -0.112 58.210 58.200 0.204 0.000 0.876 184 S CB 0.065 63.417 63.200 0.255 0.000 1.132 184 S HN 1.944 nan 8.310 nan 0.000 0.458 185 G N 1.203 109.960 108.800 -0.071 0.000 2.504 185 G HA2 0.826 4.785 3.960 -0.000 0.000 0.288 185 G HA3 0.826 4.785 3.960 -0.000 0.000 0.288 185 G C 0.331 174.900 174.900 -0.551 0.000 1.182 185 G CA -0.309 44.672 45.100 -0.199 0.000 0.894 185 G HN 1.369 nan 8.290 nan 0.000 0.521 186 G N -2.116 106.312 108.800 -0.621 0.000 2.911 186 G HA2 0.358 4.318 3.960 -0.000 0.000 0.299 186 G HA3 0.358 4.318 3.960 -0.000 0.000 0.299 186 G C 0.435 175.001 174.900 -0.557 0.000 1.283 186 G CA 0.300 44.936 45.100 -0.774 0.000 0.805 186 G HN 0.738 nan 8.290 nan 0.000 0.548 187 C N 0.834 119.729 119.300 -0.675 0.000 2.594 187 C HA 0.150 4.610 4.460 -0.000 0.000 0.265 187 C C 1.910 176.716 174.990 -0.308 0.000 1.351 187 C CA 0.597 59.013 59.018 -1.004 0.000 1.744 187 C CB -0.814 26.123 27.740 -1.339 0.000 1.890 187 C HN 0.755 nan 8.230 nan 0.000 0.551 188 D N 0.452 120.779 120.400 -0.123 0.000 2.349 188 D HA -0.055 4.585 4.640 -0.000 0.000 0.224 188 D C 0.314 176.661 176.300 0.078 0.000 1.029 188 D CA 0.460 54.482 54.000 0.037 0.000 0.879 188 D CB -0.614 40.234 40.800 0.081 0.000 0.906 188 D HN 0.700 nan 8.370 nan 0.000 0.528 189 N N -0.848 117.886 118.700 0.057 0.000 2.984 189 N HA -0.142 4.598 4.740 -0.000 0.000 0.227 189 N C -0.536 175.048 175.510 0.124 0.000 0.903 189 N CA 0.146 53.263 53.050 0.111 0.000 0.995 189 N CB -1.132 37.449 38.487 0.157 0.000 1.065 189 N HN 0.222 nan 8.380 nan 0.000 0.585 190 L N 1.642 122.922 121.223 0.095 0.000 2.322 190 L HA 0.560 4.900 4.340 -0.000 0.000 0.279 190 L C 0.168 177.083 176.870 0.076 0.000 1.036 190 L CA -0.700 54.188 54.840 0.079 0.000 0.807 190 L CB 1.477 43.570 42.059 0.056 0.000 1.226 190 L HN 0.058 nan 8.230 nan 0.000 0.433 191 I N 2.959 123.484 120.570 -0.074 0.000 2.442 191 I HA 0.223 4.393 4.170 -0.000 0.000 0.279 191 I C -0.251 175.734 176.117 -0.219 0.000 1.081 191 I CA -0.520 60.684 61.300 -0.159 0.000 1.197 191 I CB 0.270 38.014 38.000 -0.426 0.000 1.394 191 I HN 0.462 nan 8.210 nan 0.000 0.488 192 K N 5.920 126.306 120.400 -0.024 0.000 2.349 192 K HA 0.406 4.726 4.320 -0.000 0.000 0.288 192 K C -0.278 176.201 176.600 -0.202 0.000 1.058 192 K CA -0.503 55.658 56.287 -0.211 0.000 0.953 192 K CB 1.323 33.646 32.500 -0.295 0.000 0.997 192 K HN 0.434 nan 8.250 nan 0.000 0.477 193 L N 2.334 123.304 121.223 -0.423 0.000 2.468 193 L HA 0.357 4.697 4.340 -0.000 0.000 0.254 193 L C -0.292 176.257 176.870 -0.534 0.000 1.171 193 L CA -0.096 54.586 54.840 -0.263 0.000 0.809 193 L CB 0.168 42.081 42.059 -0.242 0.000 1.155 193 L HN 0.625 nan 8.230 nan 0.000 0.473 194 W N 0.547 121.606 121.300 -0.402 0.000 3.083 194 W HA 0.525 5.185 4.660 -0.000 0.000 0.333 194 W C -0.875 175.503 176.519 -0.235 0.000 1.217 194 W CA -0.777 56.292 57.345 -0.460 0.000 1.170 194 W CB 1.321 30.166 29.460 -1.025 0.000 1.437 194 W HN 0.314 nan 8.180 nan 0.000 0.557 195 K N -0.075 120.408 120.400 0.139 0.000 2.523 195 K HA 0.653 4.972 4.320 -0.000 0.000 0.257 195 K C -0.981 175.580 176.600 -0.064 0.000 0.932 195 K CA -0.970 55.363 56.287 0.075 0.000 0.812 195 K CB 2.341 34.853 32.500 0.020 0.000 1.326 195 K HN 0.485 nan 8.250 nan 0.000 0.433 196 E N 0.916 120.951 120.200 -0.275 0.000 2.259 196 E HA 0.656 5.006 4.350 -0.000 0.000 0.257 196 E C -0.974 175.448 176.600 -0.295 0.000 0.998 196 E CA -0.884 55.180 56.400 -0.561 0.000 0.866 196 E CB 1.668 30.672 29.700 -1.160 0.000 1.220 196 E HN 0.630 nan 8.360 nan 0.000 0.415 197 E N -0.034 119.998 120.200 -0.281 0.000 2.390 197 E HA 0.114 4.464 4.350 -0.000 0.000 0.277 197 E C -1.527 174.974 176.600 -0.166 0.000 0.939 197 E CA -0.949 55.350 56.400 -0.169 0.000 0.769 197 E CB 1.671 31.304 29.700 -0.112 0.000 1.251 197 E HN 0.608 nan 8.360 nan 0.000 0.450 198 E N 2.296 122.426 120.200 -0.116 0.000 3.326 198 E HA -0.308 4.042 4.350 -0.000 0.000 0.285 198 E C -0.129 176.419 176.600 -0.087 0.000 0.864 198 E CA 0.889 57.234 56.400 -0.091 0.000 0.984 198 E CB 0.216 29.879 29.700 -0.062 0.000 0.952 198 E HN 0.657 nan 8.360 nan 0.000 0.525 199 D N 2.175 122.531 120.400 -0.073 0.000 2.277 199 D HA -0.147 4.493 4.640 -0.000 0.000 0.167 199 D C 0.770 177.037 176.300 -0.055 0.000 0.974 199 D CA 2.197 56.169 54.000 -0.048 0.000 1.013 199 D CB -1.345 39.435 40.800 -0.033 0.000 1.086 199 D HN 1.343 nan 8.370 nan 0.000 0.498 200 G N 1.138 109.852 108.800 -0.143 0.000 2.164 200 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.212 200 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.212 200 G C -0.152 174.639 174.900 -0.182 0.000 1.031 200 G CA 0.566 45.538 45.100 -0.214 0.000 0.730 200 G HN 0.472 nan 8.290 nan 0.000 0.501 201 Q N -0.441 119.250 119.800 -0.181 0.000 2.325 201 Q HA 0.380 4.720 4.340 -0.000 0.000 0.262 201 Q C -0.245 175.729 176.000 -0.044 0.000 0.968 201 Q CA -0.727 55.079 55.803 0.005 0.000 0.877 201 Q CB 1.451 30.213 28.738 0.040 0.000 1.253 201 Q HN 0.394 nan 8.270 nan 0.000 0.448 202 W N 2.797 124.177 121.300 0.132 0.000 2.351 202 W HA 0.357 5.017 4.660 -0.000 0.000 0.311 202 W C -0.042 176.604 176.519 0.212 0.000 1.168 202 W CA -0.368 57.086 57.345 0.181 0.000 1.200 202 W CB 1.362 30.967 29.460 0.241 0.000 1.221 202 W HN 0.368 nan 8.180 nan 0.000 0.519 203 K N 1.923 122.504 120.400 0.302 0.000 2.426 203 K HA 0.111 4.431 4.320 -0.000 0.000 0.254 203 K C -0.220 176.355 176.600 -0.041 0.000 0.936 203 K CA -0.669 55.706 56.287 0.147 0.000 0.801 203 K CB 2.041 34.560 32.500 0.032 0.000 1.139 203 K HN 0.430 nan 8.250 nan 0.000 0.424 204 E N 3.449 123.405 120.200 -0.406 0.000 2.341 204 E HA -0.112 4.238 4.350 -0.000 0.000 0.256 204 E C 0.204 176.460 176.600 -0.574 0.000 1.125 204 E CA 0.252 56.008 56.400 -1.074 0.000 0.939 204 E CB 0.782 29.512 29.700 -1.618 0.000 0.991 204 E HN 0.633 nan 8.360 nan 0.000 0.458 205 E N 3.147 123.081 120.200 -0.443 0.000 2.153 205 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 205 E C 0.343 176.819 176.600 -0.207 0.000 0.988 205 E CA 1.136 57.402 56.400 -0.224 0.000 0.811 205 E CB 0.293 29.933 29.700 -0.101 0.000 0.746 205 E HN 0.717 nan 8.360 nan 0.000 0.466 206 Q N -1.050 118.557 119.800 -0.321 0.000 2.776 206 Q HA 0.242 4.582 4.340 -0.000 0.000 0.289 206 Q C -1.914 173.893 176.000 -0.321 0.000 0.912 206 Q CA -0.844 54.820 55.803 -0.231 0.000 0.789 206 Q CB 1.258 29.957 28.738 -0.064 0.000 1.498 206 Q HN -0.149 nan 8.270 nan 0.000 0.408 207 K N 1.527 121.793 120.400 -0.224 0.000 2.203 207 K HA 0.637 4.957 4.320 -0.000 0.000 0.251 207 K C -1.128 175.371 176.600 -0.168 0.000 0.944 207 K CA -0.727 55.432 56.287 -0.213 0.000 0.829 207 K CB 1.482 33.892 32.500 -0.150 0.000 1.125 207 K HN 0.499 nan 8.250 nan 0.000 0.430 208 L N 2.220 123.317 121.223 -0.210 0.000 2.377 208 L HA 0.354 4.694 4.340 -0.000 0.000 0.270 208 L C -0.426 176.427 176.870 -0.029 0.000 0.991 208 L CA -0.471 54.245 54.840 -0.206 0.000 0.851 208 L CB 1.621 43.204 42.059 -0.794 0.000 1.218 208 L HN 0.638 nan 8.230 nan 0.000 0.420 209 E N 2.495 122.767 120.200 0.121 0.000 2.191 209 E HA 0.726 5.076 4.350 -0.000 0.000 0.274 209 E C 0.032 176.726 176.600 0.156 0.000 0.948 209 E CA 0.206 56.688 56.400 0.136 0.000 0.802 209 E CB 2.026 31.767 29.700 0.069 0.000 1.137 209 E HN 0.709 nan 8.360 nan 0.000 0.397 210 A N 3.754 126.635 122.820 0.102 0.000 2.369 210 A HA -0.020 4.300 4.320 -0.000 0.000 0.207 210 A C -0.491 177.108 177.584 0.025 0.000 2.758 210 A CA -0.442 51.525 52.037 -0.117 0.000 1.508 210 A CB -0.317 18.356 19.000 -0.544 0.000 0.717 210 A HN 0.684 nan 8.150 nan 0.000 0.486 211 H N 2.003 121.243 119.070 0.282 0.000 2.767 211 H HA 0.342 4.898 4.556 -0.000 0.000 0.316 211 H C 1.335 176.766 175.328 0.171 0.000 1.059 211 H CA 0.847 57.080 56.048 0.308 0.000 1.461 211 H CB 1.379 31.297 29.762 0.261 0.000 1.475 211 H HN 0.471 nan 8.280 nan 0.000 0.531 212 S N 1.560 117.417 115.700 0.263 0.000 2.593 212 S HA 0.047 4.517 4.470 -0.000 0.000 0.217 212 S C 0.486 175.161 174.600 0.125 0.000 0.966 212 S CA -0.154 58.137 58.200 0.151 0.000 0.914 212 S CB 0.583 63.843 63.200 0.100 0.000 0.776 212 S HN 0.617 nan 8.310 nan 0.000 0.523 213 D N -0.997 119.494 120.400 0.152 0.000 2.768 213 D HA 0.233 4.873 4.640 -0.000 0.000 0.327 213 D C -1.411 175.001 176.300 0.186 0.000 1.302 213 D CA -0.744 53.328 54.000 0.121 0.000 0.897 213 D CB 0.529 41.340 40.800 0.018 0.000 1.420 213 D HN 0.080 nan 8.370 nan 0.000 0.494 214 W N 1.096 122.340 121.300 -0.094 0.000 2.493 214 W HA 0.093 4.753 4.660 -0.000 0.000 0.337 214 W C 0.314 176.693 176.519 -0.233 0.000 1.234 214 W CA -0.278 56.980 57.345 -0.144 0.000 1.286 214 W CB -0.344 29.024 29.460 -0.153 0.000 1.188 214 W HN -0.062 nan 8.180 nan 0.000 0.564 215 V N 7.413 127.256 119.914 -0.119 0.000 2.415 215 V HA 0.034 4.154 4.120 -0.000 0.000 0.267 215 V C 1.530 177.469 176.094 -0.259 0.000 1.042 215 V CA -0.417 61.703 62.300 -0.300 0.000 1.000 215 V CB 0.758 32.409 31.823 -0.287 0.000 1.015 215 V HN 0.469 nan 8.190 nan 0.000 0.478 216 R N 2.393 122.734 120.500 -0.264 0.000 2.057 216 R HA 0.084 4.424 4.340 -0.000 0.000 0.229 216 R C 0.322 176.462 176.300 -0.267 0.000 1.136 216 R CA 1.008 56.963 56.100 -0.242 0.000 0.952 216 R CB 0.069 30.199 30.300 -0.284 0.000 0.848 216 R HN 0.798 nan 8.270 nan 0.000 0.430 217 D N -1.787 118.464 120.400 -0.247 0.000 2.661 217 D HA 0.352 4.992 4.640 -0.000 0.000 0.228 217 D C -1.705 174.526 176.300 -0.115 0.000 1.210 217 D CA -0.413 53.471 54.000 -0.192 0.000 0.826 217 D CB 2.471 43.140 40.800 -0.219 0.000 1.542 217 D HN -0.282 nan 8.370 nan 0.000 0.447 218 V N 1.182 121.068 119.914 -0.047 0.000 2.577 218 V HA 0.837 4.957 4.120 -0.000 0.000 0.303 218 V C -0.679 175.488 176.094 0.121 0.000 1.042 218 V CA -0.797 61.504 62.300 0.002 0.000 0.872 218 V CB 1.504 33.304 31.823 -0.039 0.000 0.998 218 V HN 0.724 nan 8.190 nan 0.000 0.423 219 A N 3.867 126.816 122.820 0.215 0.000 2.340 219 A HA 0.566 4.886 4.320 -0.000 0.000 0.297 219 A C -1.056 176.912 177.584 0.640 0.000 1.195 219 A CA -0.479 51.818 52.037 0.434 0.000 0.769 219 A CB 0.465 19.709 19.000 0.407 0.000 1.163 219 A HN 0.937 nan 8.150 nan 0.000 0.472 220 W N 3.508 125.008 121.300 0.334 0.000 2.429 220 W HA 0.381 5.041 4.660 -0.000 0.000 0.431 220 W C 0.915 177.466 176.519 0.054 0.000 1.038 220 W CA 0.170 57.641 57.345 0.210 0.000 1.635 220 W CB 0.409 29.990 29.460 0.202 0.000 1.721 220 W HN 0.888 nan 8.180 nan 0.000 0.366 221 A N 7.535 130.287 122.820 -0.114 0.000 2.563 221 A HA 0.007 4.327 4.320 -0.000 0.000 0.256 221 A C -1.786 175.769 177.584 -0.048 0.000 1.056 221 A CA -0.965 50.619 52.037 -0.755 0.000 0.775 221 A CB -0.548 17.447 19.000 -1.675 0.000 0.973 221 A HN 0.412 nan 8.150 nan 0.000 0.516 222 P HA 0.035 nan 4.420 nan 0.000 0.264 222 P C 0.198 177.549 177.300 0.086 0.000 1.236 222 P CA 0.147 63.311 63.100 0.107 0.000 0.811 222 P CB -0.021 31.754 31.700 0.126 0.000 0.840 223 S N 4.222 119.991 115.700 0.114 0.000 2.998 223 S HA -0.062 4.408 4.470 -0.000 0.000 0.348 223 S C 1.020 175.671 174.600 0.084 0.000 1.210 223 S CA -0.549 57.715 58.200 0.106 0.000 1.118 223 S CB -0.879 62.394 63.200 0.123 0.000 0.832 223 S HN 0.463 nan 8.310 nan 0.000 0.516 224 I N 1.246 121.861 120.570 0.076 0.000 2.553 224 I HA 0.411 4.580 4.170 -0.000 0.000 0.295 224 I C 1.528 177.685 176.117 0.067 0.000 1.128 224 I CA -0.105 61.238 61.300 0.073 0.000 2.128 224 I CB -1.732 36.311 38.000 0.072 0.000 1.543 224 I HN 0.899 nan 8.210 nan 0.000 0.970 225 G N 3.264 112.105 108.800 0.068 0.000 2.587 225 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.246 225 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.246 225 G C 0.482 175.420 174.900 0.063 0.000 1.058 225 G CA 0.225 45.364 45.100 0.064 0.000 0.658 225 G HN 0.523 nan 8.290 nan 0.000 0.538 226 L N 2.924 124.184 121.223 0.063 0.000 2.490 226 L HA 0.180 4.519 4.340 -0.000 0.000 0.274 226 L C 0.083 176.995 176.870 0.072 0.000 1.201 226 L CA -0.026 54.850 54.840 0.059 0.000 0.869 226 L CB 0.779 42.871 42.059 0.055 0.000 1.123 226 L HN 0.159 nan 8.230 nan 0.000 0.484 227 P HA -0.024 nan 4.420 nan 0.000 0.237 227 P C 0.529 177.876 177.300 0.077 0.000 1.178 227 P CA 0.344 63.486 63.100 0.071 0.000 0.766 227 P CB 0.040 31.770 31.700 0.050 0.000 0.876 228 T N 0.616 115.212 114.554 0.070 0.000 4.210 228 T HA 0.087 4.437 4.350 -0.000 0.000 0.229 228 T C 0.689 175.458 174.700 0.115 0.000 0.813 228 T CA -0.112 62.026 62.100 0.063 0.000 0.888 228 T CB -1.345 67.551 68.868 0.048 0.000 1.327 228 T HN 0.239 nan 8.240 nan 0.000 0.739 229 S N 1.335 117.150 115.700 0.191 0.000 2.702 229 S HA 0.079 4.549 4.470 -0.000 0.000 0.314 229 S C 0.378 175.148 174.600 0.284 0.000 1.244 229 S CA -0.426 58.007 58.200 0.388 0.000 1.058 229 S CB 0.093 63.729 63.200 0.727 0.000 0.783 229 S HN 0.425 nan 8.310 nan 0.000 0.503 230 T N 3.379 118.082 114.554 0.248 0.000 2.927 230 T HA 0.792 5.142 4.350 -0.000 0.000 0.286 230 T C -0.188 174.505 174.700 -0.011 0.000 1.040 230 T CA -0.765 61.443 62.100 0.180 0.000 1.010 230 T CB 0.818 69.768 68.868 0.136 0.000 1.177 230 T HN 0.731 nan 8.240 nan 0.000 0.546 231 I N 0.304 120.959 120.570 0.143 0.000 2.743 231 I HA 0.574 4.744 4.170 -0.000 0.000 0.292 231 I C -1.128 175.266 176.117 0.462 0.000 1.343 231 I CA -1.036 60.297 61.300 0.054 0.000 1.038 231 I CB 2.018 39.690 38.000 -0.548 0.000 1.311 231 I HN 0.771 nan 8.210 nan 0.000 0.426 232 A N 3.691 126.837 122.820 0.544 0.000 2.401 232 A HA 0.953 5.273 4.320 -0.000 0.000 0.310 232 A C -0.680 177.047 177.584 0.239 0.000 1.075 232 A CA -0.477 51.821 52.037 0.435 0.000 0.746 232 A CB 1.857 20.994 19.000 0.229 0.000 1.277 232 A HN 0.727 nan 8.150 nan 0.000 0.425 233 S N -0.422 115.444 115.700 0.277 0.000 2.541 233 S HA 0.745 5.215 4.470 -0.000 0.000 0.271 233 S C -0.507 174.173 174.600 0.133 0.000 1.133 233 S CA -0.332 57.985 58.200 0.195 0.000 0.876 233 S CB 0.773 64.178 63.200 0.341 0.000 1.105 233 S HN 1.999 nan 8.310 nan 0.000 0.470 234 C N 0.673 119.926 119.300 -0.078 0.000 2.712 234 C HA 1.025 5.485 4.460 -0.000 0.000 0.308 234 C C -0.135 174.666 174.990 -0.316 0.000 1.201 234 C CA -0.322 58.605 59.018 -0.152 0.000 1.554 234 C CB 0.654 28.300 27.740 -0.158 0.000 2.117 234 C HN 1.402 nan 8.230 nan 0.000 0.480 235 S N 1.262 116.785 115.700 -0.295 0.000 2.638 235 S HA 0.408 4.878 4.470 -0.000 0.000 0.274 235 S C 0.388 174.844 174.600 -0.240 0.000 1.157 235 S CA -0.547 57.467 58.200 -0.309 0.000 0.826 235 S CB 1.294 64.261 63.200 -0.390 0.000 1.139 235 S HN 0.791 nan 8.310 nan 0.000 0.474 236 Q N 1.066 120.727 119.800 -0.231 0.000 2.290 236 Q HA -0.232 4.108 4.340 -0.000 0.000 0.211 236 Q C 1.252 177.150 176.000 -0.169 0.000 0.991 236 Q CA 2.454 58.103 55.803 -0.256 0.000 0.893 236 Q CB -0.836 27.767 28.738 -0.225 0.000 0.913 236 Q HN 0.966 nan 8.270 nan 0.000 0.428 237 D N -1.007 119.338 120.400 -0.090 0.000 2.219 237 D HA -0.010 4.630 4.640 -0.000 0.000 0.205 237 D C 1.142 177.399 176.300 -0.073 0.000 0.970 237 D CA 1.149 55.118 54.000 -0.051 0.000 0.851 237 D CB -0.276 40.537 40.800 0.022 0.000 0.943 237 D HN 0.309 nan 8.370 nan 0.000 0.488 238 G N -0.314 108.432 108.800 -0.090 0.000 2.135 238 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.183 238 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.183 238 G C -0.154 174.673 174.900 -0.121 0.000 1.004 238 G CA -0.330 44.747 45.100 -0.038 0.000 0.677 238 G HN 0.424 nan 8.290 nan 0.000 0.512 239 R N -0.861 119.512 120.500 -0.212 0.000 2.711 239 R HA 0.735 5.074 4.340 -0.000 0.000 0.284 239 R C -0.735 175.257 176.300 -0.515 0.000 0.968 239 R CA -0.880 54.926 56.100 -0.489 0.000 0.924 239 R CB 2.661 32.532 30.300 -0.715 0.000 1.162 239 R HN 0.090 nan 8.270 nan 0.000 0.465 240 V N 3.572 123.089 119.914 -0.662 0.000 2.443 240 V HA 0.433 4.553 4.120 -0.000 0.000 0.293 240 V C -0.955 174.778 176.094 -0.601 0.000 1.021 240 V CA -0.621 61.391 62.300 -0.480 0.000 0.848 240 V CB 1.107 32.701 31.823 -0.381 0.000 0.998 240 V HN 0.570 nan 8.190 nan 0.000 0.424 241 F N 4.736 124.660 119.950 -0.043 0.000 2.480 241 F HA 0.677 5.204 4.527 -0.000 0.000 0.329 241 F C -0.152 175.599 175.800 -0.083 0.000 1.091 241 F CA -0.942 56.940 58.000 -0.197 0.000 0.972 241 F CB 2.012 40.767 39.000 -0.407 0.000 1.150 241 F HN 0.239 nan 8.300 nan 0.000 0.467 242 I N 2.081 122.662 120.570 0.019 0.000 2.355 242 I HA 0.177 4.347 4.170 -0.000 0.000 0.288 242 I C -1.350 174.837 176.117 0.117 0.000 0.999 242 I CA -0.845 60.586 61.300 0.218 0.000 1.163 242 I CB 0.716 38.897 38.000 0.302 0.000 1.316 242 I HN 0.399 nan 8.210 nan 0.000 0.454 243 W N 6.253 127.699 121.300 0.244 0.000 2.318 243 W HA 0.439 5.099 4.660 -0.000 0.000 0.362 243 W C 0.687 177.446 176.519 0.399 0.000 0.978 243 W CA -0.691 56.836 57.345 0.304 0.000 1.509 243 W CB -0.380 29.227 29.460 0.244 0.000 1.437 243 W HN 0.373 nan 8.180 nan 0.000 0.361 244 T N 1.107 115.861 114.554 0.333 0.000 2.795 244 T HA -0.061 4.289 4.350 -0.000 0.000 0.314 244 T C 0.037 174.718 174.700 -0.031 0.000 1.069 244 T CA -0.132 62.063 62.100 0.159 0.000 1.071 244 T CB 0.891 69.804 68.868 0.075 0.000 0.988 244 T HN 0.449 nan 8.240 nan 0.000 0.543 245 C N 2.915 122.107 119.300 -0.180 0.000 2.206 245 C HA 0.345 4.804 4.460 -0.000 0.000 0.324 245 C C 0.667 175.526 174.990 -0.218 0.000 1.120 245 C CA -0.813 57.959 59.018 -0.411 0.000 1.546 245 C CB -1.571 25.951 27.740 -0.364 0.000 2.023 245 C HN 0.874 nan 8.230 nan 0.000 0.448 246 D N 1.491 121.770 120.400 -0.201 0.000 2.372 246 D HA 0.148 4.788 4.640 -0.000 0.000 0.243 246 D C 0.675 176.908 176.300 -0.112 0.000 1.297 246 D CA 0.616 54.547 54.000 -0.114 0.000 0.958 246 D CB 0.796 41.547 40.800 -0.083 0.000 1.114 246 D HN 0.740 nan 8.370 nan 0.000 0.496 247 D N -1.407 118.949 120.400 -0.073 0.000 2.563 247 D HA 0.253 4.893 4.640 -0.000 0.000 0.237 247 D C 0.665 176.937 176.300 -0.047 0.000 1.282 247 D CA -0.328 53.636 54.000 -0.060 0.000 0.816 247 D CB 0.136 40.909 40.800 -0.045 0.000 1.066 247 D HN 0.220 nan 8.370 nan 0.000 0.501 248 A N 0.122 122.915 122.820 -0.046 0.000 2.121 248 A HA 0.335 4.655 4.320 -0.000 0.000 0.218 248 A C 0.559 178.124 177.584 -0.032 0.000 1.154 248 A CA 0.468 52.484 52.037 -0.034 0.000 0.679 248 A CB -0.036 18.947 19.000 -0.029 0.000 0.795 248 A HN 0.214 nan 8.150 nan 0.000 0.458 249 S N -2.690 112.984 115.700 -0.044 0.000 2.683 249 S HA 0.200 4.669 4.470 -0.000 0.000 0.278 249 S C 0.228 174.787 174.600 -0.068 0.000 1.059 249 S CA -0.134 58.041 58.200 -0.042 0.000 0.847 249 S CB 0.842 64.024 63.200 -0.030 0.000 1.078 249 S HN 0.562 nan 8.310 nan 0.000 0.456 250 S N 0.079 115.741 115.700 -0.063 0.000 2.660 250 S HA 0.069 4.539 4.470 -0.000 0.000 0.223 250 S C 0.405 174.932 174.600 -0.122 0.000 0.963 250 S CA 0.320 58.467 58.200 -0.090 0.000 0.932 250 S CB -0.833 62.336 63.200 -0.052 0.000 0.775 250 S HN 0.678 nan 8.310 nan 0.000 0.531 251 N N 0.061 118.703 118.700 -0.096 0.000 2.197 251 N HA 0.122 4.862 4.740 -0.000 0.000 0.228 251 N C -0.923 174.558 175.510 -0.047 0.000 1.212 251 N CA -0.097 52.916 53.050 -0.063 0.000 0.883 251 N CB 1.076 39.574 38.487 0.018 0.000 1.107 251 N HN 0.065 nan 8.380 nan 0.000 0.519 252 T N 0.824 115.314 114.554 -0.108 0.000 3.016 252 T HA 0.147 4.497 4.350 -0.000 0.000 0.335 252 T C -0.727 173.954 174.700 -0.033 0.000 1.176 252 T CA -0.451 61.635 62.100 -0.022 0.000 0.987 252 T CB -0.236 68.622 68.868 -0.017 0.000 1.073 252 T HN 0.165 nan 8.240 nan 0.000 0.547 253 W N 3.846 125.192 121.300 0.077 0.000 2.605 253 W HA 0.248 4.908 4.660 -0.000 0.000 0.327 253 W C 0.747 177.356 176.519 0.150 0.000 1.332 253 W CA -0.677 56.760 57.345 0.153 0.000 1.403 253 W CB 0.015 29.609 29.460 0.224 0.000 1.452 253 W HN 0.468 nan 8.180 nan 0.000 0.503 254 S N 5.224 121.049 115.700 0.208 0.000 2.404 254 S HA 0.423 4.892 4.470 -0.000 0.000 0.309 254 S C -2.053 172.449 174.600 -0.163 0.000 1.076 254 S CA -1.652 56.557 58.200 0.015 0.000 1.095 254 S CB 0.773 63.956 63.200 -0.028 0.000 0.972 254 S HN 0.230 nan 8.310 nan 0.000 0.484 255 P HA 0.300 nan 4.420 nan 0.000 0.275 255 P C -0.942 175.984 177.300 -0.623 0.000 1.228 255 P CA -0.472 61.943 63.100 -1.142 0.000 0.786 255 P CB 0.747 31.287 31.700 -1.933 0.000 0.927 256 K N 2.413 122.557 120.400 -0.426 0.000 2.482 256 K HA 0.372 4.692 4.320 -0.000 0.000 0.251 256 K C -1.116 175.543 176.600 0.098 0.000 0.936 256 K CA -1.037 55.184 56.287 -0.110 0.000 0.791 256 K CB 1.415 33.931 32.500 0.028 0.000 1.213 256 K HN 0.258 nan 8.250 nan 0.000 0.428 257 L N 5.477 126.798 121.223 0.163 0.000 2.319 257 L HA 0.152 4.492 4.340 -0.000 0.000 0.280 257 L C 0.333 177.190 176.870 -0.020 0.000 1.099 257 L CA 0.011 54.954 54.840 0.171 0.000 0.828 257 L CB 0.968 43.124 42.059 0.162 0.000 1.150 257 L HN 0.872 nan 8.230 nan 0.000 0.442 258 L N 5.212 126.294 121.223 -0.235 0.000 2.121 258 L HA 0.260 4.600 4.340 -0.000 0.000 0.200 258 L C 0.320 176.952 176.870 -0.397 0.000 1.077 258 L CA 1.074 55.671 54.840 -0.406 0.000 0.766 258 L CB -0.469 41.132 42.059 -0.763 0.000 0.931 258 L HN 0.828 nan 8.230 nan 0.000 0.452 259 H N -1.117 117.565 119.070 -0.647 0.000 3.043 259 H HA 0.243 4.799 4.556 -0.000 0.000 0.317 259 H C -1.463 173.332 175.328 -0.887 0.000 1.321 259 H CA -0.889 54.757 56.048 -0.671 0.000 1.243 259 H CB 1.201 30.535 29.762 -0.714 0.000 1.924 259 H HN -0.046 nan 8.280 nan 0.000 0.527 260 K N 3.910 123.641 120.400 -1.116 0.000 2.323 260 K HA 0.324 4.644 4.320 -0.000 0.000 0.259 260 K C -1.419 174.491 176.600 -1.150 0.000 0.947 260 K CA -0.499 55.224 56.287 -0.938 0.000 0.819 260 K CB 0.906 33.136 32.500 -0.450 0.000 1.109 260 K HN 0.211 nan 8.250 nan 0.000 0.429 261 F N 1.686 121.421 119.950 -0.358 0.000 2.509 261 F HA 0.253 4.780 4.527 -0.000 0.000 0.334 261 F C 1.600 177.310 175.800 -0.150 0.000 1.060 261 F CA -1.059 56.797 58.000 -0.241 0.000 0.997 261 F CB 0.536 39.457 39.000 -0.131 0.000 1.271 261 F HN 0.550 nan 8.300 nan 0.000 0.488 262 N N -0.443 118.314 118.700 0.095 0.000 2.449 262 N HA -0.016 4.723 4.740 -0.000 0.000 0.191 262 N C -0.765 174.769 175.510 0.040 0.000 1.161 262 N CA 0.436 53.507 53.050 0.034 0.000 0.863 262 N CB -0.303 38.201 38.487 0.029 0.000 0.980 262 N HN 0.626 nan 8.380 nan 0.000 0.458 263 D N -0.721 119.719 120.400 0.068 0.000 2.559 263 D HA 0.299 4.939 4.640 -0.000 0.000 0.250 263 D C -0.677 175.606 176.300 -0.029 0.000 1.135 263 D CA -0.712 53.304 54.000 0.027 0.000 0.955 263 D CB 2.512 43.345 40.800 0.054 0.000 1.442 263 D HN -0.208 nan 8.370 nan 0.000 0.471 264 V N 0.893 120.730 119.914 -0.128 0.000 2.901 264 V HA 0.148 4.268 4.120 -0.000 0.000 0.307 264 V C 0.310 176.060 176.094 -0.573 0.000 1.084 264 V CA -0.181 61.876 62.300 -0.405 0.000 1.184 264 V CB 1.122 32.511 31.823 -0.724 0.000 0.941 264 V HN 0.309 nan 8.190 nan 0.000 0.493 265 V N 4.028 123.567 119.914 -0.625 0.000 2.435 265 V HA 0.293 4.412 4.120 -0.000 0.000 0.290 265 V C -0.138 175.512 176.094 -0.740 0.000 1.030 265 V CA -0.289 61.699 62.300 -0.520 0.000 0.881 265 V CB 1.491 33.179 31.823 -0.224 0.000 0.983 265 V HN 1.030 nan 8.190 nan 0.000 0.445 266 W N 1.300 122.556 121.300 -0.073 0.000 2.644 266 W HA 0.289 4.948 4.660 -0.000 0.000 0.279 266 W C 1.068 177.481 176.519 -0.176 0.000 1.164 266 W CA 0.133 57.438 57.345 -0.066 0.000 1.457 266 W CB 0.204 29.696 29.460 0.053 0.000 1.087 266 W HN 0.489 nan 8.180 nan 0.000 0.573 267 H N -1.330 117.798 119.070 0.098 0.000 2.946 267 H HA 0.594 5.150 4.556 -0.000 0.000 0.365 267 H C -1.217 174.092 175.328 -0.033 0.000 1.197 267 H CA -0.782 55.282 56.048 0.027 0.000 1.131 267 H CB 2.749 32.534 29.762 0.038 0.000 1.849 267 H HN -0.464 nan 8.280 nan 0.000 0.555 268 V N 1.469 121.419 119.914 0.059 0.000 2.653 268 V HA 0.176 4.296 4.120 -0.000 0.000 0.298 268 V C -0.555 175.500 176.094 -0.064 0.000 1.097 268 V CA -0.485 61.773 62.300 -0.069 0.000 0.908 268 V CB 1.838 33.562 31.823 -0.164 0.000 1.024 268 V HN 0.704 nan 8.190 nan 0.000 0.435 269 S N 3.573 119.224 115.700 -0.082 0.000 2.542 269 S HA 0.749 5.219 4.470 -0.000 0.000 0.293 269 S C -1.512 173.046 174.600 -0.071 0.000 1.089 269 S CA -0.470 57.729 58.200 -0.002 0.000 0.961 269 S CB 1.203 64.462 63.200 0.098 0.000 1.062 269 S HN 0.544 nan 8.310 nan 0.000 0.483 270 W N 3.160 124.550 121.300 0.150 0.000 2.351 270 W HA 0.406 5.066 4.660 -0.000 0.000 0.311 270 W C 1.241 177.852 176.519 0.153 0.000 1.168 270 W CA -0.403 57.038 57.345 0.160 0.000 1.200 270 W CB 1.055 30.631 29.460 0.192 0.000 1.221 270 W HN 0.831 nan 8.180 nan 0.000 0.519 271 S N 2.411 118.362 115.700 0.417 0.000 2.650 271 S HA 0.091 4.561 4.470 -0.000 0.000 0.251 271 S C 0.577 175.359 174.600 0.303 0.000 1.325 271 S CA 0.135 58.511 58.200 0.294 0.000 0.967 271 S CB 0.484 63.844 63.200 0.266 0.000 1.000 271 S HN 0.608 nan 8.310 nan 0.000 0.584 272 I N -0.769 119.931 120.570 0.217 0.000 4.181 272 I HA 0.061 4.231 4.170 -0.000 0.000 0.331 272 I C 1.037 177.252 176.117 0.162 0.000 1.312 272 I CA 0.346 61.759 61.300 0.189 0.000 1.146 272 I CB 0.243 38.328 38.000 0.142 0.000 1.074 272 I HN 0.783 nan 8.210 nan 0.000 0.402 273 T N -0.471 114.180 114.554 0.161 0.000 3.115 273 T HA 0.268 4.618 4.350 -0.000 0.000 0.256 273 T C 1.310 176.100 174.700 0.151 0.000 0.970 273 T CA 0.505 62.686 62.100 0.135 0.000 1.010 273 T CB 0.330 69.259 68.868 0.102 0.000 1.151 273 T HN 0.159 nan 8.240 nan 0.000 0.479 274 A N 1.563 124.489 122.820 0.178 0.000 2.370 274 A HA 0.379 4.699 4.320 -0.000 0.000 0.238 274 A C 0.238 177.997 177.584 0.291 0.000 1.289 274 A CA -0.355 51.797 52.037 0.192 0.000 0.885 274 A CB -0.870 18.233 19.000 0.170 0.000 0.961 274 A HN 0.486 nan 8.150 nan 0.000 0.499 275 N N -0.301 118.603 118.700 0.340 0.000 2.669 275 N HA -0.158 4.582 4.740 -0.000 0.000 0.266 275 N C -0.781 175.181 175.510 0.754 0.000 1.024 275 N CA 0.935 54.311 53.050 0.543 0.000 0.766 275 N CB -1.291 37.442 38.487 0.410 0.000 0.898 275 N HN 0.626 nan 8.380 nan 0.000 0.548 276 I N 0.508 121.424 120.570 0.576 0.000 2.312 276 I HA 0.221 4.391 4.170 -0.000 0.000 0.290 276 I C 0.189 176.492 176.117 0.311 0.000 1.008 276 I CA -0.976 60.586 61.300 0.436 0.000 1.226 276 I CB 1.026 39.196 38.000 0.283 0.000 1.371 276 I HN 0.103 nan 8.210 nan 0.000 0.468 277 L N 7.030 128.334 121.223 0.135 0.000 2.276 277 L HA 0.537 4.877 4.340 -0.000 0.000 0.286 277 L C 0.259 177.119 176.870 -0.017 0.000 1.061 277 L CA 0.032 54.704 54.840 -0.280 0.000 0.807 277 L CB 1.078 42.705 42.059 -0.719 0.000 1.177 277 L HN 0.684 nan 8.230 nan 0.000 0.429 278 A N 5.583 128.363 122.820 -0.067 0.000 2.252 278 A HA 0.591 4.911 4.320 -0.000 0.000 0.309 278 A C -0.693 176.893 177.584 0.004 0.000 1.285 278 A CA -0.501 51.552 52.037 0.026 0.000 0.900 278 A CB 0.362 19.376 19.000 0.023 0.000 1.157 278 A HN 0.486 nan 8.150 nan 0.000 0.536 279 V N 3.858 123.834 119.914 0.104 0.000 2.318 279 V HA 0.285 4.405 4.120 -0.000 0.000 0.271 279 V C 0.310 176.422 176.094 0.031 0.000 1.030 279 V CA -0.191 62.149 62.300 0.067 0.000 0.844 279 V CB 0.996 32.944 31.823 0.210 0.000 1.015 279 V HN 0.915 nan 8.190 nan 0.000 0.460 280 S N 3.365 119.081 115.700 0.026 0.000 2.466 280 S HA 0.847 5.317 4.470 -0.000 0.000 0.313 280 S C 0.176 174.843 174.600 0.112 0.000 1.078 280 S CA -0.263 57.971 58.200 0.056 0.000 1.115 280 S CB 1.180 64.431 63.200 0.085 0.000 1.006 280 S HN 1.209 nan 8.310 nan 0.000 0.487 281 G N 0.162 108.978 108.800 0.026 0.000 2.355 281 G HA2 0.669 4.629 3.960 -0.000 0.000 0.296 281 G HA3 0.669 4.629 3.960 -0.000 0.000 0.296 281 G C -0.024 174.781 174.900 -0.158 0.000 1.507 281 G CA 0.116 45.262 45.100 0.077 0.000 0.823 281 G HN 1.571 nan 8.290 nan 0.000 0.569 282 G N 0.401 109.181 108.800 -0.034 0.000 3.110 282 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.238 282 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.238 282 G C 0.053 174.966 174.900 0.022 0.000 1.647 282 G CA 0.687 45.730 45.100 -0.095 0.000 1.146 282 G HN 1.166 nan 8.290 nan 0.000 0.545 283 D N 2.220 122.611 120.400 -0.014 0.000 2.706 283 D HA 0.243 4.883 4.640 -0.000 0.000 0.236 283 D C 1.089 177.389 176.300 -0.000 0.000 1.231 283 D CA 0.475 54.481 54.000 0.010 0.000 0.828 283 D CB -0.324 40.483 40.800 0.011 0.000 1.015 283 D HN 0.719 nan 8.370 nan 0.000 0.484 284 N N 0.204 118.904 118.700 0.001 0.000 2.936 284 N HA -0.204 4.536 4.740 -0.000 0.000 0.236 284 N C -0.177 175.316 175.510 -0.029 0.000 0.930 284 N CA 0.707 53.741 53.050 -0.027 0.000 0.966 284 N CB -0.304 38.162 38.487 -0.035 0.000 1.090 284 N HN 0.223 nan 8.380 nan 0.000 0.592 285 K N 0.296 120.681 120.400 -0.025 0.000 2.148 285 K HA 0.627 4.947 4.320 -0.000 0.000 0.239 285 K C -0.412 176.168 176.600 -0.033 0.000 1.018 285 K CA -0.444 55.825 56.287 -0.029 0.000 0.923 285 K CB 1.853 34.337 32.500 -0.027 0.000 1.117 285 K HN -0.043 nan 8.250 nan 0.000 0.477 286 V N 1.360 121.258 119.914 -0.026 0.000 2.668 286 V HA 0.248 4.367 4.120 -0.000 0.000 0.304 286 V C -0.680 175.408 176.094 -0.009 0.000 1.071 286 V CA -0.745 61.547 62.300 -0.014 0.000 0.894 286 V CB 2.034 33.851 31.823 -0.011 0.000 1.008 286 V HN 1.002 nan 8.190 nan 0.000 0.425 287 T N 3.577 118.147 114.554 0.027 0.000 2.942 287 T HA 0.832 5.182 4.350 -0.000 0.000 0.289 287 T C -0.728 173.976 174.700 0.007 0.000 1.044 287 T CA -0.800 61.294 62.100 -0.010 0.000 1.023 287 T CB 2.017 70.918 68.868 0.055 0.000 1.123 287 T HN 0.346 nan 8.240 nan 0.000 0.512 288 L N 0.824 121.937 121.223 -0.183 0.000 2.354 288 L HA 0.674 5.014 4.340 -0.000 0.000 0.269 288 L C -1.456 175.241 176.870 -0.289 0.000 1.005 288 L CA -0.862 53.936 54.840 -0.069 0.000 0.819 288 L CB 1.997 44.040 42.059 -0.026 0.000 1.311 288 L HN 0.750 nan 8.230 nan 0.000 0.423 289 W N 2.238 123.587 121.300 0.082 0.000 3.022 289 W HA 0.644 5.304 4.660 -0.000 0.000 0.335 289 W C -0.291 176.439 176.519 0.352 0.000 1.133 289 W CA -0.533 56.920 57.345 0.179 0.000 1.219 289 W CB 1.861 31.382 29.460 0.102 0.000 1.409 289 W HN 0.252 nan 8.180 nan 0.000 0.507 290 K N 1.454 122.259 120.400 0.674 0.000 2.439 290 K HA 0.654 4.974 4.320 -0.000 0.000 0.260 290 K C -0.920 175.968 176.600 0.480 0.000 1.032 290 K CA -0.593 56.049 56.287 0.593 0.000 0.882 290 K CB 2.736 35.415 32.500 0.299 0.000 1.420 290 K HN 0.686 nan 8.250 nan 0.000 0.455 291 E N -0.291 119.909 120.200 -0.000 0.000 2.456 291 E HA 0.328 4.678 4.350 -0.000 0.000 0.276 291 E C -1.502 174.955 176.600 -0.238 0.000 0.981 291 E CA -1.004 55.178 56.400 -0.362 0.000 0.814 291 E CB 1.802 30.641 29.700 -1.435 0.000 1.382 291 E HN 0.335 nan 8.360 nan 0.000 0.459 292 S N -0.240 115.322 115.700 -0.230 0.000 2.616 292 S HA 0.194 4.664 4.470 -0.000 0.000 0.277 292 S C 0.706 175.202 174.600 -0.173 0.000 1.234 292 S CA -0.667 57.451 58.200 -0.136 0.000 1.028 292 S CB 1.328 64.476 63.200 -0.087 0.000 0.988 292 S HN 0.441 nan 8.310 nan 0.000 0.522 293 V N 3.900 123.750 119.914 -0.108 0.000 3.383 293 V HA -0.043 4.077 4.120 -0.000 0.000 0.272 293 V C 1.329 177.370 176.094 -0.087 0.000 1.181 293 V CA 1.238 63.480 62.300 -0.096 0.000 1.171 293 V CB -0.915 30.879 31.823 -0.049 0.000 0.800 293 V HN 0.726 nan 8.190 nan 0.000 0.515 294 D N 1.328 121.673 120.400 -0.090 0.000 2.106 294 D HA 0.135 4.775 4.640 -0.000 0.000 0.203 294 D C 1.466 177.715 176.300 -0.086 0.000 0.977 294 D CA 1.770 55.728 54.000 -0.070 0.000 0.844 294 D CB 0.024 40.791 40.800 -0.056 0.000 1.002 294 D HN 0.516 nan 8.370 nan 0.000 0.461 295 G N 0.845 109.567 108.800 -0.130 0.000 2.409 295 G HA2 0.197 4.157 3.960 -0.000 0.000 0.231 295 G HA3 0.197 4.157 3.960 -0.000 0.000 0.231 295 G C -1.185 173.642 174.900 -0.121 0.000 3.185 295 G CA -0.612 44.404 45.100 -0.139 0.000 0.941 295 G HN 0.249 nan 8.290 nan 0.000 0.556 296 Q N -0.101 119.572 119.800 -0.212 0.000 2.536 296 Q HA 0.434 4.774 4.340 -0.000 0.000 0.231 296 Q C -1.329 174.644 176.000 -0.045 0.000 0.811 296 Q CA -1.096 54.665 55.803 -0.071 0.000 0.966 296 Q CB 0.763 29.485 28.738 -0.027 0.000 1.512 296 Q HN 0.315 nan 8.270 nan 0.000 0.456 297 W N 2.097 123.465 121.300 0.114 0.000 2.438 297 W HA 0.718 5.378 4.660 -0.000 0.000 0.324 297 W C -0.287 176.417 176.519 0.308 0.000 1.119 297 W CA -0.516 56.952 57.345 0.205 0.000 1.221 297 W CB 1.566 31.129 29.460 0.171 0.000 1.253 297 W HN 0.410 nan 8.180 nan 0.000 0.555 298 V N 1.984 122.287 119.914 0.648 0.000 3.114 298 V HA 0.270 4.390 4.120 -0.000 0.000 0.308 298 V C -0.639 175.557 176.094 0.170 0.000 1.168 298 V CA -1.392 61.175 62.300 0.444 0.000 1.015 298 V CB 2.097 34.022 31.823 0.170 0.000 1.050 298 V HN 0.665 nan 8.190 nan 0.000 0.433 299 C N 3.628 122.597 119.300 -0.552 0.000 2.576 299 C HA 0.392 4.852 4.460 -0.000 0.000 0.401 299 C C 1.617 176.313 174.990 -0.490 0.000 1.314 299 C CA -0.024 58.308 59.018 -1.142 0.000 1.855 299 C CB -1.361 25.606 27.740 -1.288 0.000 2.537 299 C HN 0.794 nan 8.230 nan 0.000 0.578 300 I N 4.246 124.576 120.570 -0.401 0.000 3.645 300 I HA -0.026 4.144 4.170 -0.000 0.000 0.300 300 I C 2.273 178.293 176.117 -0.161 0.000 1.260 300 I CA 0.641 61.836 61.300 -0.175 0.000 1.365 300 I CB -0.067 37.903 38.000 -0.050 0.000 1.077 300 I HN 0.865 nan 8.210 nan 0.000 0.439 301 S N -0.298 115.265 115.700 -0.228 0.000 2.547 301 S HA -0.136 4.334 4.470 -0.000 0.000 0.235 301 S C 0.973 175.506 174.600 -0.112 0.000 0.980 301 S CA 0.121 58.233 58.200 -0.146 0.000 0.941 301 S CB -0.575 62.535 63.200 -0.150 0.000 0.763 301 S HN 0.425 nan 8.310 nan 0.000 0.532 302 D N 0.000 120.323 120.400 -0.128 0.000 6.856 302 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 302 D CA 0.000 53.949 54.000 -0.086 0.000 0.868 302 D CB 0.000 40.751 40.800 -0.082 0.000 0.688 302 D HN 0.000 nan 8.370 nan 0.000 0.683