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_A 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 DGQWVCISDV N 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 0.000 176.294 176.300 -0.010 0.000 2.045 14 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 14 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 15 M N 1.792 121.387 119.600 -0.008 0.000 2.190 15 M HA 0.529 5.009 4.480 -0.000 0.000 0.312 15 M C -1.178 175.125 176.300 0.005 0.000 0.990 15 M CA -0.668 54.624 55.300 -0.013 0.000 0.927 15 M CB 2.159 34.747 32.600 -0.019 0.000 1.571 15 M HN 0.108 nan 8.290 nan 0.000 0.427 16 I N 2.911 123.475 120.570 -0.010 0.000 2.612 16 I HA 0.144 4.314 4.170 -0.000 0.000 0.295 16 I C 0.254 176.388 176.117 0.029 0.000 1.011 16 I CA -0.397 60.905 61.300 0.004 0.000 1.326 16 I CB 1.256 39.233 38.000 -0.039 0.000 1.427 16 I HN 0.838 nan 8.210 nan 0.000 0.537 17 H N 1.941 121.000 119.070 -0.018 0.000 2.292 17 H HA 0.194 4.750 4.556 -0.000 0.000 0.325 17 H C -0.042 175.261 175.328 -0.041 0.000 1.119 17 H CA 0.773 56.837 56.048 0.027 0.000 1.617 17 H CB 0.606 30.464 29.762 0.160 0.000 1.502 17 H HN 0.582 nan 8.280 nan 0.000 0.615 18 D N -0.314 120.150 120.400 0.107 0.000 2.433 18 D HA 0.549 5.189 4.640 -0.000 0.000 0.236 18 D C -1.502 174.798 176.300 -0.000 0.000 1.026 18 D CA -0.513 53.481 54.000 -0.009 0.000 0.884 18 D CB 2.105 42.979 40.800 0.124 0.000 1.384 18 D HN 0.430 nan 8.370 nan 0.000 0.477 19 A N 2.628 125.434 122.820 -0.024 0.000 2.497 19 A HA 0.357 4.677 4.320 -0.000 0.000 0.280 19 A C -1.155 176.446 177.584 0.028 0.000 1.065 19 A CA -0.654 51.371 52.037 -0.020 0.000 0.781 19 A CB 1.354 20.296 19.000 -0.097 0.000 1.289 19 A HN 0.456 nan 8.150 nan 0.000 0.415 20 Q N 3.061 122.931 119.800 0.116 0.000 2.331 20 Q HA 0.652 4.992 4.340 -0.000 0.000 0.267 20 Q C -0.417 175.683 176.000 0.165 0.000 1.006 20 Q CA -0.692 55.209 55.803 0.163 0.000 0.818 20 Q CB 1.533 30.422 28.738 0.251 0.000 1.276 20 Q HN 0.865 nan 8.270 nan 0.000 0.450 21 M N 3.056 122.673 119.600 0.029 0.000 2.232 21 M HA 0.040 4.520 4.480 -0.000 0.000 0.321 21 M C 0.126 176.218 176.300 -0.347 0.000 1.101 21 M CA 0.167 55.396 55.300 -0.118 0.000 1.181 21 M CB 0.518 33.058 32.600 -0.101 0.000 1.432 21 M HN 0.773 nan 8.290 nan 0.000 0.457 22 D N 1.341 121.293 120.400 -0.747 0.000 2.433 22 D HA -0.055 4.585 4.640 -0.000 0.000 0.255 22 D C 0.531 176.606 176.300 -0.374 0.000 1.226 22 D CA -0.165 53.151 54.000 -1.140 0.000 1.015 22 D CB 0.202 39.968 40.800 -1.723 0.000 1.091 22 D HN 0.713 nan 8.370 nan 0.000 0.527 23 Y N 0.762 120.857 120.300 -0.341 0.000 2.036 23 Y HA -0.253 4.297 4.550 -0.000 0.000 0.273 23 Y C 1.767 177.549 175.900 -0.197 0.000 1.135 23 Y CA 1.711 59.681 58.100 -0.217 0.000 1.106 23 Y CB -0.944 37.384 38.460 -0.220 0.000 0.976 23 Y HN 0.425 nan 8.280 nan 0.000 0.483 24 Y N 0.715 120.832 120.300 -0.306 0.000 2.632 24 Y HA 0.179 4.729 4.550 -0.000 0.000 0.301 24 Y C 1.577 177.319 175.900 -0.263 0.000 1.172 24 Y CA 0.642 58.521 58.100 -0.369 0.000 1.328 24 Y CB -0.702 37.634 38.460 -0.207 0.000 1.016 24 Y HN 0.365 nan 8.280 nan 0.000 0.529 25 G N 0.361 109.083 108.800 -0.129 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 0.413 175.262 174.900 -0.085 0.000 1.059 25 G CA 0.580 45.606 45.100 -0.122 0.000 1.242 25 G HN 0.394 nan 8.290 nan 0.000 0.520 26 T N -0.480 114.005 114.554 -0.115 0.000 3.388 26 T HA 0.230 4.580 4.350 -0.000 0.000 0.254 26 T C 1.427 176.082 174.700 -0.076 0.000 1.002 26 T CA 0.626 62.681 62.100 -0.075 0.000 1.164 26 T CB 0.341 69.173 68.868 -0.060 0.000 1.184 26 T HN 0.475 nan 8.240 nan 0.000 0.399 27 R N 0.714 121.122 120.500 -0.153 0.000 2.541 27 R HA 0.790 5.130 4.340 -0.000 0.000 0.254 27 R C -0.900 175.328 176.300 -0.120 0.000 1.130 27 R CA -0.551 55.505 56.100 -0.072 0.000 1.152 27 R CB 0.432 30.742 30.300 0.016 0.000 1.222 27 R HN 0.232 nan 8.270 nan 0.000 0.579 28 L N 0.149 121.407 121.223 0.058 0.000 2.676 28 L HA 0.538 4.878 4.340 -0.000 0.000 0.262 28 L C -1.342 175.614 176.870 0.143 0.000 0.965 28 L CA -0.501 54.364 54.840 0.043 0.000 0.920 28 L CB 1.463 43.497 42.059 -0.042 0.000 1.260 28 L HN 0.785 nan 8.230 nan 0.000 0.422 29 A N 3.133 126.194 122.820 0.402 0.000 2.340 29 A HA 0.823 5.143 4.320 -0.000 0.000 0.268 29 A C -0.117 177.464 177.584 -0.004 0.000 1.100 29 A CA 0.049 52.207 52.037 0.202 0.000 0.803 29 A CB 0.835 19.958 19.000 0.205 0.000 1.043 29 A HN 0.661 nan 8.150 nan 0.000 0.488 30 T N 0.008 114.492 114.554 -0.117 0.000 2.883 30 T HA 0.655 5.005 4.350 -0.000 0.000 0.296 30 T C -0.785 173.866 174.700 -0.081 0.000 1.117 30 T CA 0.140 62.148 62.100 -0.153 0.000 1.006 30 T CB 1.300 69.959 68.868 -0.349 0.000 1.191 30 T HN 1.723 nan 8.240 nan 0.000 0.508 31 C N 0.645 119.917 119.300 -0.045 0.000 3.181 31 C HA 0.925 5.385 4.460 -0.000 0.000 0.362 31 C C -0.517 174.474 174.990 0.002 0.000 1.125 31 C CA -0.820 58.186 59.018 -0.020 0.000 1.265 31 C CB 0.640 28.375 27.740 -0.008 0.000 1.632 31 C HN 1.121 nan 8.230 nan 0.000 0.525 32 S N 1.310 116.999 115.700 -0.018 0.000 2.732 32 S HA 0.661 5.131 4.470 -0.000 0.000 0.293 32 S C 0.577 175.132 174.600 -0.074 0.000 1.159 32 S CA 0.071 58.267 58.200 -0.008 0.000 0.847 32 S CB 1.197 64.397 63.200 0.000 0.000 1.169 32 S HN 1.377 nan 8.310 nan 0.000 0.501 33 S N 1.323 116.982 115.700 -0.067 0.000 2.462 33 S HA -0.144 4.326 4.470 -0.000 0.000 0.243 33 S C 1.148 175.684 174.600 -0.106 0.000 1.003 33 S CA 1.477 59.601 58.200 -0.127 0.000 0.970 33 S CB -0.871 62.294 63.200 -0.057 0.000 0.762 33 S HN 0.881 nan 8.310 nan 0.000 0.510 34 D N 1.161 121.522 120.400 -0.064 0.000 2.332 34 D HA -0.050 4.590 4.640 -0.000 0.000 0.244 34 D C 0.284 176.557 176.300 -0.045 0.000 1.136 34 D CA -0.006 53.966 54.000 -0.046 0.000 0.884 34 D CB -0.357 40.427 40.800 -0.027 0.000 0.906 34 D HN 0.382 nan 8.370 nan 0.000 0.520 35 R N -1.007 119.452 120.500 -0.068 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 0.015 0.000 1.196 35 R CA 0.617 56.700 56.100 -0.028 0.000 0.868 35 R CB -2.791 27.506 30.300 -0.005 0.000 1.333 35 R HN 0.074 nan 8.270 nan 0.000 0.522 36 S N 0.543 116.236 115.700 -0.013 0.000 2.498 36 S HA 0.430 4.900 4.470 -0.000 0.000 0.317 36 S C 0.090 174.667 174.600 -0.038 0.000 1.090 36 S CA -0.739 57.447 58.200 -0.024 0.000 1.089 36 S CB 2.335 65.515 63.200 -0.033 0.000 0.997 36 S HN 0.132 nan 8.310 nan 0.000 0.470 37 V N 5.258 125.123 119.914 -0.081 0.000 2.304 37 V HA 0.226 4.346 4.120 -0.000 0.000 0.262 37 V C 0.188 176.160 176.094 -0.204 0.000 1.061 37 V CA -0.448 61.771 62.300 -0.135 0.000 0.872 37 V CB -0.151 31.564 31.823 -0.180 0.000 1.077 37 V HN 0.681 nan 8.190 nan 0.000 0.480 38 K N 4.967 125.324 120.400 -0.071 0.000 2.174 38 K HA 0.616 4.936 4.320 -0.000 0.000 0.275 38 K C -0.537 176.105 176.600 0.069 0.000 1.015 38 K CA -0.389 55.930 56.287 0.054 0.000 0.933 38 K CB 1.810 34.556 32.500 0.410 0.000 1.025 38 K HN 0.497 nan 8.250 nan 0.000 0.463 39 I N 4.640 125.250 120.570 0.067 0.000 2.555 39 I HA 0.179 4.349 4.170 -0.000 0.000 0.275 39 I C -0.425 175.881 176.117 0.315 0.000 1.082 39 I CA -0.624 60.725 61.300 0.082 0.000 1.167 39 I CB 0.065 37.907 38.000 -0.263 0.000 1.312 39 I HN 0.390 nan 8.210 nan 0.000 0.493 40 F N 3.362 123.293 119.950 -0.032 0.000 2.266 40 F HA 0.298 4.825 4.527 -0.000 0.000 0.287 40 F C 0.840 176.646 175.800 0.009 0.000 1.255 40 F CA -0.682 57.308 58.000 -0.017 0.000 1.201 40 F CB 0.155 39.147 39.000 -0.014 0.000 1.450 40 F HN 0.421 nan 8.300 nan 0.000 0.510 41 D N -1.669 118.865 120.400 0.225 0.000 2.931 41 D HA 0.268 4.908 4.640 -0.000 0.000 0.215 41 D C -1.684 174.669 176.300 0.088 0.000 1.297 41 D CA -0.355 53.716 54.000 0.118 0.000 0.892 41 D CB 1.125 41.982 40.800 0.095 0.000 1.642 41 D HN 0.186 nan 8.370 nan 0.000 0.560 42 V N 3.568 123.513 119.914 0.051 0.000 2.219 42 V HA 0.330 4.450 4.120 -0.000 0.000 0.267 42 V C 0.777 176.880 176.094 0.014 0.000 1.266 42 V CA -0.638 61.683 62.300 0.036 0.000 1.270 42 V CB -0.526 31.311 31.823 0.024 0.000 1.356 42 V HN 0.362 nan 8.190 nan 0.000 0.490 43 R N 3.640 124.148 120.500 0.014 0.000 2.325 43 R HA 0.289 4.629 4.340 -0.000 0.000 0.323 43 R C -0.193 176.109 176.300 0.004 0.000 1.177 43 R CA -0.173 55.929 56.100 0.004 0.000 1.018 43 R CB -0.057 30.245 30.300 0.004 0.000 1.070 43 R HN 0.610 nan 8.270 nan 0.000 0.495 44 N N 2.026 120.726 118.700 0.001 0.000 2.890 44 N HA -0.131 4.609 4.740 -0.000 0.000 0.257 44 N C 0.770 176.282 175.510 0.004 0.000 1.111 44 N CA 0.908 53.959 53.050 0.001 0.000 0.669 44 N CB -1.068 37.419 38.487 0.000 0.000 0.950 44 N HN 0.992 nan 8.380 nan 0.000 0.568 45 G N -1.191 107.612 108.800 0.005 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 0.573 175.483 174.900 0.016 0.000 0.986 45 G CA 1.219 46.324 45.100 0.008 0.000 0.632 45 G HN 1.054 nan 8.290 nan 0.000 0.555 46 G N -0.229 108.582 108.800 0.018 0.000 2.332 46 G HA2 0.581 4.541 3.960 -0.000 0.000 0.310 46 G HA3 0.581 4.541 3.960 -0.000 0.000 0.310 46 G C -0.045 174.880 174.900 0.042 0.000 1.123 46 G CA -0.344 44.771 45.100 0.024 0.000 0.873 46 G HN 0.483 nan 8.290 nan 0.000 0.460 47 Q N 0.384 120.222 119.800 0.065 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 0.158 56.033 55.803 0.121 0.000 0.887 47 Q CB 1.910 30.784 28.738 0.226 0.000 1.223 47 Q HN 0.459 nan 8.270 nan 0.000 0.439 48 I N 3.337 123.915 120.570 0.015 0.000 2.628 48 I HA 0.039 4.209 4.170 -0.000 0.000 0.271 48 I C -0.835 175.160 176.117 -0.204 0.000 1.237 48 I CA -0.677 60.564 61.300 -0.097 0.000 1.036 48 I CB 1.156 39.134 38.000 -0.037 0.000 1.285 48 I HN 0.479 nan 8.210 nan 0.000 0.500 49 L N 5.673 126.576 121.223 -0.533 0.000 2.581 49 L HA 0.037 4.377 4.340 -0.000 0.000 0.299 49 L C 0.225 176.948 176.870 -0.245 0.000 1.261 49 L CA 1.494 55.953 54.840 -0.636 0.000 0.866 49 L CB 0.338 41.923 42.059 -0.789 0.000 1.113 49 L HN 0.577 nan 8.230 nan 0.000 0.514 50 I N 2.278 122.760 120.570 -0.147 0.000 4.046 50 I HA 0.376 4.546 4.170 -0.000 0.000 0.285 50 I C 0.491 176.553 176.117 -0.092 0.000 1.183 50 I CA 0.445 61.701 61.300 -0.072 0.000 1.337 50 I CB 0.240 38.243 38.000 0.005 0.000 1.478 50 I HN 0.746 nan 8.210 nan 0.000 0.452 51 A N 0.232 122.959 122.820 -0.156 0.000 2.498 51 A HA 0.554 4.874 4.320 -0.000 0.000 0.298 51 A C -1.638 175.814 177.584 -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 20.607 19.000 -0.286 0.000 1.299 51 A HN 0.136 nan 8.150 nan 0.000 0.407 52 D N 2.547 122.826 120.400 -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 0.529 41.257 40.800 -0.120 0.000 1.097 52 D HN 0.497 nan 8.370 nan 0.000 0.522 53 L N 3.607 124.572 121.223 -0.430 0.000 2.363 53 L HA 0.407 4.747 4.340 -0.000 0.000 0.286 53 L C 0.986 177.635 176.870 -0.369 0.000 1.106 53 L CA -0.289 54.184 54.840 -0.612 0.000 0.859 53 L CB 0.485 41.654 42.059 -1.483 0.000 1.223 53 L HN 0.035 nan 8.230 nan 0.000 0.446 54 R N 2.292 122.696 120.500 -0.161 0.000 2.312 54 R HA 0.535 4.875 4.340 -0.000 0.000 0.311 54 R C 0.696 177.012 176.300 0.027 0.000 1.004 54 R CA -0.039 56.032 56.100 -0.048 0.000 0.902 54 R CB 1.636 31.913 30.300 -0.039 0.000 1.073 54 R HN 0.868 nan 8.270 nan 0.000 0.457 55 G N 2.408 111.203 108.800 -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 -0.658 174.042 174.900 -0.334 0.000 0.829 55 G CA -0.374 44.662 45.100 -0.107 0.000 0.833 55 G HN 0.521 nan 8.290 nan 0.000 0.510 56 H N 0.594 119.671 119.070 0.013 0.000 2.547 56 H HA 0.328 4.884 4.556 -0.000 0.000 0.342 56 H C -0.040 175.245 175.328 -0.071 0.000 1.048 56 H CA -0.458 55.559 56.048 -0.050 0.000 1.204 56 H CB 2.085 31.804 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 0.026 0.000 2.526 57 E HA 0.124 4.474 4.350 -0.000 0.000 0.198 57 E C 0.621 177.201 176.600 -0.033 0.000 1.091 57 E CA -0.066 56.320 56.400 -0.023 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 1.595 110.375 108.800 -0.033 0.000 2.677 58 G HA2 0.265 4.225 3.960 -0.000 0.000 0.291 58 G HA3 0.265 4.225 3.960 -0.000 0.000 0.291 58 G C -2.997 171.798 174.900 -0.175 0.000 1.435 58 G CA -1.258 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 -0.004 176.791 177.300 -0.841 0.000 1.186 59 P CA 0.063 62.837 63.100 -0.544 0.000 0.767 59 P CB 0.989 32.271 31.700 -0.696 0.000 0.820 60 V N 3.204 122.739 119.914 -0.631 0.000 2.509 60 V HA 0.134 4.254 4.120 -0.000 0.000 0.284 60 V C 1.087 176.857 176.094 -0.539 0.000 1.047 60 V CA 0.018 61.967 62.300 -0.585 0.000 0.952 60 V CB 0.736 32.394 31.823 -0.274 0.000 0.988 60 V HN 0.716 nan 8.190 nan 0.000 0.469 61 W N 1.350 122.521 121.300 -0.215 0.000 2.887 61 W HA 0.225 4.885 4.660 -0.000 0.000 0.299 61 W C 1.158 177.715 176.519 0.064 0.000 1.038 61 W CA -0.107 57.102 57.345 -0.227 0.000 1.687 61 W CB 0.124 29.479 29.460 -0.175 0.000 1.253 61 W HN 0.416 nan 8.180 nan 0.000 0.497 62 Q N 0.422 120.426 119.800 0.340 0.000 2.204 62 Q HA 0.533 4.873 4.340 -0.000 0.000 0.254 62 Q C -1.201 174.889 176.000 0.151 0.000 0.981 62 Q CA -0.425 55.533 55.803 0.259 0.000 0.897 62 Q CB 2.055 30.934 28.738 0.235 0.000 1.273 62 Q HN -0.092 nan 8.270 nan 0.000 0.464 63 V N 0.607 120.609 119.914 0.147 0.000 2.925 63 V HA 0.884 5.004 4.120 -0.000 0.000 0.311 63 V C -1.382 174.821 176.094 0.181 0.000 1.104 63 V CA -0.666 61.711 62.300 0.129 0.000 0.954 63 V CB 1.920 33.804 31.823 0.103 0.000 1.022 63 V HN 0.849 nan 8.190 nan 0.000 0.427 64 A N 2.444 125.393 122.820 0.215 0.000 2.437 64 A HA 0.742 5.062 4.320 -0.000 0.000 0.293 64 A C -1.772 176.121 177.584 0.514 0.000 1.038 64 A CA -0.511 51.757 52.037 0.386 0.000 0.708 64 A CB 0.869 20.083 19.000 0.357 0.000 1.251 64 A HN 0.723 nan 8.150 nan 0.000 0.409 65 W N 1.800 123.274 121.300 0.291 0.000 2.316 65 W HA 0.561 5.221 4.660 -0.000 0.000 0.321 65 W C 0.649 177.021 176.519 -0.246 0.000 1.203 65 W CA 0.839 58.244 57.345 0.101 0.000 1.214 65 W CB 1.591 31.100 29.460 0.081 0.000 1.169 65 W HN 0.951 nan 8.180 nan 0.000 0.561 66 A N 2.539 125.098 122.820 -0.436 0.000 2.252 66 A HA 0.252 4.572 4.320 -0.000 0.000 0.305 66 A C -0.420 176.948 177.584 -0.361 0.000 1.097 66 A CA -0.588 50.846 52.037 -1.004 0.000 0.849 66 A CB 0.213 18.266 19.000 -1.577 0.000 1.142 66 A HN 0.679 nan 8.150 nan 0.000 0.499 67 H N 2.341 121.136 119.070 -0.459 0.000 2.975 67 H HA 0.066 4.622 4.556 -0.000 0.000 0.303 67 H C -1.378 173.866 175.328 -0.141 0.000 1.023 67 H CA -0.934 54.906 56.048 -0.347 0.000 1.473 67 H CB 1.038 30.607 29.762 -0.322 0.000 1.498 67 H HN 0.368 nan 8.280 nan 0.000 0.549 68 P HA -0.245 nan 4.420 nan 0.000 0.222 68 P C 1.543 178.896 177.300 0.088 0.000 1.139 68 P CA 1.050 64.123 63.100 -0.044 0.000 0.790 68 P CB -0.095 31.639 31.700 0.056 0.000 0.757 69 M N -1.052 118.710 119.600 0.271 0.000 2.446 69 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 69 M C 0.006 176.308 176.300 0.003 0.000 1.066 69 M CA 1.569 57.004 55.300 0.224 0.000 1.087 69 M CB -0.246 32.543 32.600 0.315 0.000 1.406 69 M HN -0.170 nan 8.290 nan 0.000 0.459 70 Y N 0.467 120.771 120.300 0.006 0.000 2.553 70 Y HA 0.573 5.123 4.550 -0.000 0.000 0.369 70 Y C 0.887 176.761 175.900 -0.043 0.000 0.964 70 Y CA -0.605 57.479 58.100 -0.026 0.000 1.156 70 Y CB -0.659 37.751 38.460 -0.084 0.000 1.218 70 Y HN 0.389 nan 8.280 nan 0.000 0.630 71 G N 1.676 110.532 108.800 0.094 0.000 2.575 71 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.267 71 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.267 71 G C -0.427 174.508 174.900 0.058 0.000 1.264 71 G CA -0.228 44.897 45.100 0.041 0.000 0.935 71 G HN 0.545 nan 8.290 nan 0.000 0.568 72 N N -0.158 118.552 118.700 0.017 0.000 2.518 72 N HA 0.605 5.345 4.740 -0.000 0.000 0.254 72 N C -0.588 174.960 175.510 0.064 0.000 0.979 72 N CA -0.398 52.721 53.050 0.115 0.000 0.930 72 N CB 1.305 39.906 38.487 0.190 0.000 1.152 72 N HN 0.563 nan 8.380 nan 0.000 0.505 73 I N 2.106 122.718 120.570 0.071 0.000 2.530 73 I HA 0.470 4.639 4.170 -0.000 0.000 0.297 73 I C -1.007 175.063 176.117 -0.079 0.000 1.011 73 I CA -0.920 60.382 61.300 0.004 0.000 1.107 73 I CB 1.681 39.581 38.000 -0.168 0.000 1.285 73 I HN 0.264 nan 8.210 nan 0.000 0.436 74 L N 5.830 127.061 121.223 0.015 0.000 2.401 74 L HA 0.935 5.275 4.340 -0.000 0.000 0.266 74 L C -1.069 175.945 176.870 0.239 0.000 0.991 74 L CA -0.214 54.523 54.840 -0.171 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 2.439 125.428 122.820 0.282 0.000 2.374 75 A HA 0.847 5.167 4.320 -0.000 0.000 0.305 75 A C -1.062 176.620 177.584 0.163 0.000 1.053 75 A CA -0.065 52.107 52.037 0.224 0.000 0.726 75 A CB 1.542 20.672 19.000 0.216 0.000 1.229 75 A HN 0.859 nan 8.150 nan 0.000 0.431 76 S N 0.522 116.323 115.700 0.169 0.000 2.538 76 S HA 0.718 5.188 4.470 -0.000 0.000 0.288 76 S C -0.037 174.575 174.600 0.020 0.000 1.108 76 S CA -0.320 57.976 58.200 0.160 0.000 0.971 76 S CB 0.586 63.998 63.200 0.353 0.000 1.041 76 S HN 1.853 nan 8.310 nan 0.000 0.483 77 C N 0.719 119.964 119.300 -0.091 0.000 2.423 77 C HA 1.009 5.469 4.460 -0.000 0.000 0.378 77 C C 0.284 175.054 174.990 -0.368 0.000 1.244 77 C CA -0.495 58.420 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 -1.968 113.527 115.700 -0.342 0.000 2.643 78 S HA 0.411 4.881 4.470 -0.000 0.000 0.270 78 S C -0.645 173.855 174.600 -0.167 0.000 1.166 78 S CA -0.322 57.592 58.200 -0.476 0.000 0.815 78 S CB 0.884 63.585 63.200 -0.831 0.000 1.139 78 S HN 1.060 nan 8.310 nan 0.000 0.472 79 Y N 2.035 122.092 120.300 -0.405 0.000 2.632 79 Y HA 0.139 4.689 4.550 -0.000 0.000 0.301 79 Y C 1.500 177.371 175.900 -0.050 0.000 1.172 79 Y CA 1.565 59.633 58.100 -0.053 0.000 1.328 79 Y CB -0.128 38.291 38.460 -0.069 0.000 1.016 79 Y HN 0.704 nan 8.280 nan 0.000 0.529 80 D N -0.189 120.088 120.400 -0.205 0.000 2.323 80 D HA -0.062 4.577 4.640 -0.000 0.000 0.239 80 D C 0.600 176.795 176.300 -0.176 0.000 1.129 80 D CA 0.205 54.076 54.000 -0.215 0.000 0.865 80 D CB -0.407 40.349 40.800 -0.074 0.000 0.913 80 D HN 0.444 nan 8.370 nan 0.000 0.517 81 R N -1.394 119.013 120.500 -0.155 0.000 3.994 81 R HA -0.187 4.153 4.340 -0.000 0.000 0.403 81 R C -0.200 176.023 176.300 -0.128 0.000 1.126 81 R CA 1.297 57.331 56.100 -0.110 0.000 1.143 81 R CB -1.846 28.382 30.300 -0.119 0.000 1.695 81 R HN 0.305 nan 8.270 nan 0.000 0.555 82 K N 0.283 120.615 120.400 -0.113 0.000 2.328 82 K HA 0.671 4.991 4.320 -0.000 0.000 0.246 82 K C -0.804 175.740 176.600 -0.093 0.000 0.955 82 K CA -0.855 55.356 56.287 -0.127 0.000 0.817 82 K CB 2.978 35.418 32.500 -0.100 0.000 1.208 82 K HN -0.175 nan 8.250 nan 0.000 0.432 83 V N 3.607 123.433 119.914 -0.147 0.000 2.540 83 V HA 0.473 4.593 4.120 -0.000 0.000 0.302 83 V C -0.791 175.171 176.094 -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 5.926 126.350 120.570 -0.244 0.000 2.474 84 I HA 0.535 4.704 4.170 -0.000 0.000 0.294 84 I C -0.685 175.019 176.117 -0.689 0.000 1.005 84 I CA -0.537 60.397 61.300 -0.610 0.000 1.113 84 I CB 2.052 39.439 38.000 -1.022 0.000 1.289 84 I HN 0.376 nan 8.210 nan 0.000 0.436 85 I N 4.705 124.863 120.570 -0.687 0.000 2.382 85 I HA 0.253 4.423 4.170 -0.000 0.000 0.286 85 I C -1.356 174.554 176.117 -0.345 0.000 1.002 85 I CA -0.458 60.600 61.300 -0.403 0.000 1.135 85 I CB 0.955 38.783 38.000 -0.288 0.000 1.288 85 I HN 0.464 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 0.626 5.286 4.660 -0.000 0.000 0.310 86 W C 0.485 177.138 176.519 0.224 0.000 1.075 86 W CA -0.614 56.828 57.345 0.163 0.000 1.253 86 W CB 0.564 30.147 29.460 0.204 0.000 1.238 86 W HN 0.440 nan 8.180 nan 0.000 0.440 87 R N 1.727 122.408 120.500 0.301 0.000 2.519 87 R HA 0.528 4.868 4.340 -0.000 0.000 0.244 87 R C -0.688 175.455 176.300 -0.262 0.000 1.241 87 R CA -0.411 55.721 56.100 0.054 0.000 1.120 87 R CB 0.817 31.144 30.300 0.045 0.000 1.333 87 R HN 0.594 nan 8.270 nan 0.000 0.587 88 E N -0.184 119.760 120.200 -0.427 0.000 2.347 88 E HA 0.165 4.515 4.350 -0.000 0.000 0.285 88 E C -1.717 174.669 176.600 -0.357 0.000 0.925 88 E CA -0.276 55.689 56.400 -0.726 0.000 0.779 88 E CB 1.496 30.424 29.700 -1.285 0.000 1.233 88 E HN 0.605 nan 8.360 nan 0.000 0.414 89 E N 3.627 123.665 120.200 -0.271 0.000 3.626 89 E HA 0.206 4.556 4.350 -0.000 0.000 0.245 89 E C -1.122 175.409 176.600 -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 30.247 29.700 -0.076 0.000 1.309 89 E HN 0.510 nan 8.360 nan 0.000 0.400 90 N N 0.966 119.588 118.700 -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 1.210 54.212 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 0.647 109.399 108.800 -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 0.327 175.222 174.900 -0.007 0.000 0.982 91 G CA 1.099 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 0.927 115.426 114.554 -0.093 0.000 2.848 92 T HA 0.364 4.713 4.350 -0.000 0.000 0.283 92 T C -0.295 174.334 174.700 -0.118 0.000 0.919 92 T CA -0.001 62.068 62.100 -0.052 0.000 1.071 92 T CB 0.058 68.897 68.868 -0.048 0.000 0.912 92 T HN 0.317 nan 8.240 nan 0.000 0.570 93 W N 3.383 124.704 121.300 0.035 0.000 2.288 93 W HA 0.381 5.041 4.660 -0.000 0.000 0.325 93 W C 0.733 177.302 176.519 0.084 0.000 1.019 93 W CA -0.660 56.711 57.345 0.043 0.000 1.403 93 W CB 0.555 30.003 29.460 -0.021 0.000 1.226 93 W HN 0.634 nan 8.180 nan 0.000 0.391 94 E N 1.169 121.558 120.200 0.314 0.000 2.449 94 E HA 0.382 4.732 4.350 -0.000 0.000 0.254 94 E C -1.023 175.801 176.600 0.374 0.000 0.907 94 E CA -1.451 55.128 56.400 0.298 0.000 0.840 94 E CB 1.744 31.541 29.700 0.162 0.000 1.459 94 E HN 0.008 nan 8.360 nan 0.000 0.407 95 K N 1.104 121.649 120.400 0.242 0.000 2.293 95 K HA 0.182 4.502 4.320 -0.000 0.000 0.267 95 K C 0.072 176.703 176.600 0.052 0.000 1.010 95 K CA -0.087 56.245 56.287 0.075 0.000 0.875 95 K CB 0.659 33.115 32.500 -0.074 0.000 1.106 95 K HN 0.494 nan 8.250 nan 0.000 0.450 96 S N 2.250 117.993 115.700 0.071 0.000 2.556 96 S HA 0.071 4.541 4.470 -0.000 0.000 0.216 96 S C -0.047 174.685 174.600 0.219 0.000 0.970 96 S CA -0.051 58.237 58.200 0.147 0.000 0.912 96 S CB -0.220 63.093 63.200 0.189 0.000 0.790 96 S HN 0.812 nan 8.310 nan 0.000 0.504 97 H N -0.169 118.851 119.070 -0.084 0.000 2.938 97 H HA 0.510 5.066 4.556 -0.000 0.000 0.273 97 H C -1.883 173.256 175.328 -0.314 0.000 1.380 97 H CA -0.555 55.389 56.048 -0.173 0.000 1.314 97 H CB 0.849 30.418 29.762 -0.323 0.000 1.880 97 H HN 0.241 nan 8.280 nan 0.000 0.489 98 E N 1.949 121.499 120.200 -1.084 0.000 2.366 98 E HA 0.276 4.626 4.350 -0.000 0.000 0.278 98 E C -1.878 174.307 176.600 -0.693 0.000 0.923 98 E CA -0.767 55.201 56.400 -0.720 0.000 0.761 98 E CB 1.878 31.287 29.700 -0.485 0.000 1.231 98 E HN 0.638 nan 8.360 nan 0.000 0.443 99 H N 2.155 120.945 119.070 -0.467 0.000 3.018 99 H HA 0.537 5.093 4.556 -0.000 0.000 0.334 99 H C -1.762 173.434 175.328 -0.219 0.000 0.983 99 H CA -0.168 55.709 56.048 -0.284 0.000 1.363 99 H CB 1.635 31.282 29.762 -0.193 0.000 1.668 99 H HN 0.515 nan 8.280 nan 0.000 0.513 100 A N 3.764 126.258 122.820 -0.543 0.000 3.154 100 A HA 0.302 4.622 4.320 -0.000 0.000 0.310 100 A C 1.287 178.602 177.584 -0.448 0.000 1.093 100 A CA 0.068 51.854 52.037 -0.418 0.000 1.006 100 A CB -0.365 18.490 19.000 -0.242 0.000 1.084 100 A HN 0.774 nan 8.150 nan 0.000 0.549 101 G N -0.736 107.596 108.800 -0.780 0.000 3.088 101 G HA2 0.208 4.168 3.960 -0.000 0.000 0.212 101 G HA3 0.208 4.168 3.960 -0.000 0.000 0.212 101 G C 0.384 175.384 174.900 0.166 0.000 1.173 101 G CA 0.069 44.992 45.100 -0.294 0.000 0.779 101 G HN 0.734 nan 8.290 nan 0.000 0.540 102 H N -0.372 118.591 119.070 -0.177 0.000 2.524 102 H HA 0.190 4.746 4.556 -0.000 0.000 0.353 102 H C -0.111 175.165 175.328 -0.085 0.000 1.136 102 H CA -0.999 54.993 56.048 -0.093 0.000 1.193 102 H CB 2.413 32.133 29.762 -0.070 0.000 1.558 102 H HN 0.006 nan 8.280 nan 0.000 0.515 103 D N 0.931 121.360 120.400 0.048 0.000 2.347 103 D HA 0.007 4.647 4.640 -0.000 0.000 0.215 103 D C 0.245 176.549 176.300 0.006 0.000 0.976 103 D CA 0.801 54.804 54.000 0.006 0.000 0.884 103 D CB 0.597 41.393 40.800 -0.007 0.000 0.915 103 D HN 0.236 nan 8.370 nan 0.000 0.526 104 S N -0.963 114.760 115.700 0.038 0.000 2.971 104 S HA 0.283 4.753 4.470 -0.000 0.000 0.320 104 S C -0.231 174.416 174.600 0.079 0.000 1.111 104 S CA -0.667 57.563 58.200 0.051 0.000 0.870 104 S CB 1.902 65.153 63.200 0.085 0.000 1.331 104 S HN 0.051 nan 8.310 nan 0.000 0.635 105 S N 0.347 116.167 115.700 0.200 0.000 2.569 105 S HA 0.253 4.723 4.470 -0.000 0.000 0.274 105 S C -0.690 174.036 174.600 0.210 0.000 1.353 105 S CA -0.232 58.172 58.200 0.341 0.000 1.023 105 S CB -0.007 63.599 63.200 0.677 0.000 0.876 105 S HN 0.414 nan 8.310 nan 0.000 0.540 106 V N 5.659 125.708 119.914 0.225 0.000 2.305 106 V HA 0.292 4.412 4.120 -0.000 0.000 0.275 106 V C 0.745 176.954 176.094 0.191 0.000 1.020 106 V CA -0.830 61.539 62.300 0.115 0.000 0.811 106 V CB 0.973 32.791 31.823 -0.007 0.000 1.031 106 V HN 0.890 nan 8.190 nan 0.000 0.439 107 N N 1.801 120.527 118.700 0.043 0.000 2.309 107 N HA -0.043 4.697 4.740 -0.000 0.000 0.182 107 N C 0.766 176.280 175.510 0.005 0.000 1.018 107 N CA 0.825 53.823 53.050 -0.087 0.000 0.876 107 N CB 0.434 38.774 38.487 -0.245 0.000 0.972 107 N HN 0.600 nan 8.380 nan 0.000 0.434 108 S N -0.913 114.784 115.700 -0.005 0.000 2.596 108 S HA 0.618 5.088 4.470 -0.000 0.000 0.270 108 S C -1.456 173.116 174.600 -0.046 0.000 1.155 108 S CA -0.648 57.556 58.200 0.007 0.000 0.827 108 S CB 1.514 64.706 63.200 -0.014 0.000 1.130 108 S HN -0.202 nan 8.310 nan 0.000 0.467 109 V N 1.084 120.974 119.914 -0.040 0.000 3.114 109 V HA 0.833 4.953 4.120 -0.000 0.000 0.308 109 V C -0.805 175.233 176.094 -0.094 0.000 1.168 109 V CA -0.575 61.645 62.300 -0.133 0.000 1.015 109 V CB 1.805 33.516 31.823 -0.186 0.000 1.050 109 V HN 1.094 nan 8.190 nan 0.000 0.433 110 C N 2.248 121.437 119.300 -0.184 0.000 3.241 110 C HA 0.640 5.100 4.460 -0.000 0.000 0.348 110 C C -2.035 172.803 174.990 -0.252 0.000 1.180 110 C CA -0.859 58.133 59.018 -0.044 0.000 1.273 110 C CB 1.135 29.002 27.740 0.212 0.000 1.620 110 C HN 0.918 nan 8.230 nan 0.000 0.510 111 W N 3.373 124.607 121.300 -0.111 0.000 2.438 111 W HA 0.627 5.287 4.660 -0.000 0.000 0.324 111 W C 0.454 176.479 176.519 -0.824 0.000 1.119 111 W CA -0.133 56.998 57.345 -0.357 0.000 1.221 111 W CB 1.138 30.463 29.460 -0.225 0.000 1.253 111 W HN 1.004 nan 8.180 nan 0.000 0.555 112 A N 4.044 126.209 122.820 -1.092 0.000 2.351 112 A HA 0.504 4.824 4.320 -0.000 0.000 0.257 112 A C -2.281 174.838 177.584 -0.776 0.000 1.087 112 A CA -1.350 49.644 52.037 -1.739 0.000 0.798 112 A CB -0.407 17.387 19.000 -2.011 0.000 1.033 112 A HN 0.430 nan 8.150 nan 0.000 0.488 113 P HA -0.089 nan 4.420 nan 0.000 0.263 113 P C 0.676 177.624 177.300 -0.587 0.000 1.168 113 P CA 0.532 63.284 63.100 -0.579 0.000 0.759 113 P CB 0.210 31.436 31.700 -0.790 0.000 0.782 114 H N 2.185 121.000 119.070 -0.424 0.000 2.554 114 H HA -0.172 4.384 4.556 -0.000 0.000 0.290 114 H C 0.457 175.637 175.328 -0.245 0.000 1.058 114 H CA 1.328 57.169 56.048 -0.345 0.000 1.224 114 H CB -0.523 28.888 29.762 -0.584 0.000 1.359 114 H HN 0.410 nan 8.280 nan 0.000 0.589 115 D N 1.072 121.055 120.400 -0.695 0.000 2.162 115 D HA -0.095 4.545 4.640 -0.000 0.000 0.203 115 D C 1.399 177.669 176.300 -0.050 0.000 0.967 115 D CA 0.607 54.346 54.000 -0.436 0.000 0.840 115 D CB -0.428 39.962 40.800 -0.683 0.000 0.972 115 D HN 0.615 nan 8.370 nan 0.000 0.482 116 Y N 1.110 121.296 120.300 -0.191 0.000 2.542 116 Y HA 0.168 4.718 4.550 -0.000 0.000 0.326 116 Y C 1.860 177.798 175.900 0.063 0.000 1.218 116 Y CA -0.387 57.711 58.100 -0.004 0.000 1.277 116 Y CB -0.183 38.293 38.460 0.025 0.000 1.064 116 Y HN -0.015 nan 8.280 nan 0.000 0.499 117 G N 1.316 110.237 108.800 0.202 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 -1.171 173.868 174.900 0.231 0.000 1.179 117 G CA -0.313 44.944 45.100 0.262 0.000 0.944 117 G HN 0.152 nan 8.290 nan 0.000 0.580 118 L N 0.884 122.218 121.223 0.186 0.000 2.366 118 L HA 0.820 5.160 4.340 -0.000 0.000 0.266 118 L C -0.507 176.482 176.870 0.199 0.000 1.010 118 L CA -0.506 54.308 54.840 -0.044 0.000 0.879 118 L CB 0.754 42.638 42.059 -0.292 0.000 1.228 118 L HN 0.540 nan 8.230 nan 0.000 0.439 119 I N 4.510 125.179 120.570 0.164 0.000 2.465 119 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 119 I C -1.090 175.013 176.117 -0.023 0.000 1.014 119 I CA -0.801 60.589 61.300 0.151 0.000 1.093 119 I CB 2.145 40.225 38.000 0.133 0.000 1.267 119 I HN 0.382 nan 8.210 nan 0.000 0.431 120 L N 6.004 127.145 121.223 -0.136 0.000 2.307 120 L HA 0.797 5.137 4.340 -0.000 0.000 0.284 120 L C -0.316 176.381 176.870 -0.289 0.000 1.023 120 L CA -0.213 54.297 54.840 -0.551 0.000 0.810 120 L CB 1.542 43.053 42.059 -0.913 0.000 1.231 120 L HN 0.690 nan 8.230 nan 0.000 0.423 121 A N 4.513 127.195 122.820 -0.230 0.000 2.285 121 A HA 0.667 4.987 4.320 -0.000 0.000 0.310 121 A C -0.962 176.439 177.584 -0.306 0.000 1.266 121 A CA -0.442 51.435 52.037 -0.267 0.000 0.832 121 A CB 0.325 19.154 19.000 -0.284 0.000 1.163 121 A HN 0.736 nan 8.150 nan 0.000 0.499 122 C N 1.923 121.050 119.300 -0.289 0.000 2.408 122 C HA 0.819 5.279 4.460 -0.000 0.000 0.321 122 C C 0.849 175.759 174.990 -0.132 0.000 1.245 122 C CA -0.715 58.169 59.018 -0.222 0.000 1.523 122 C CB 1.048 28.637 27.740 -0.252 0.000 2.178 122 C HN 1.024 nan 8.230 nan 0.000 0.488 123 G N 2.130 110.865 108.800 -0.108 0.000 2.416 123 G HA2 0.614 4.574 3.960 -0.000 0.000 0.324 123 G HA3 0.614 4.574 3.960 -0.000 0.000 0.324 123 G C -0.246 174.660 174.900 0.011 0.000 1.194 123 G CA -0.088 44.983 45.100 -0.049 0.000 0.922 123 G HN 0.927 nan 8.290 nan 0.000 0.467 124 S N 0.386 116.156 115.700 0.116 0.000 2.745 124 S HA 0.486 4.956 4.470 -0.000 0.000 0.292 124 S C 1.296 175.901 174.600 0.009 0.000 1.133 124 S CA 0.053 58.328 58.200 0.124 0.000 0.998 124 S CB 1.740 65.135 63.200 0.325 0.000 1.087 124 S HN 0.686 nan 8.310 nan 0.000 0.551 125 S N -0.249 115.463 115.700 0.020 0.000 2.607 125 S HA -0.022 4.448 4.470 -0.000 0.000 0.224 125 S C 0.801 175.389 174.600 -0.020 0.000 0.969 125 S CA 0.844 59.026 58.200 -0.031 0.000 0.927 125 S CB -0.997 62.225 63.200 0.037 0.000 0.772 125 S HN 0.810 nan 8.310 nan 0.000 0.533 126 D N -0.793 119.605 120.400 -0.004 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 0.767 54.760 54.000 -0.012 0.000 0.867 126 D CB -0.342 40.450 40.800 -0.014 0.000 0.933 126 D HN 0.378 nan 8.370 nan 0.000 0.520 127 G N -0.936 107.840 108.800 -0.040 0.000 2.168 127 G HA2 0.039 3.999 3.960 -0.000 0.000 0.197 127 G HA3 0.039 3.999 3.960 -0.000 0.000 0.197 127 G C 0.338 175.224 174.900 -0.025 0.000 0.997 127 G CA -0.071 45.022 45.100 -0.012 0.000 0.658 127 G HN 0.759 nan 8.290 nan 0.000 0.513 128 A N -0.619 122.141 122.820 -0.100 0.000 2.352 128 A HA 0.987 5.307 4.320 -0.000 0.000 0.299 128 A C -0.242 177.239 177.584 -0.171 0.000 1.160 128 A CA -0.589 51.335 52.037 -0.188 0.000 0.933 128 A CB 1.090 19.863 19.000 -0.378 0.000 1.387 128 A HN 0.910 nan 8.150 nan 0.000 0.487 129 I N 0.130 120.579 120.570 -0.201 0.000 2.680 129 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 129 I C -0.276 175.817 176.117 -0.039 0.000 1.244 129 I CA -0.292 60.945 61.300 -0.105 0.000 1.042 129 I CB 2.578 40.394 38.000 -0.306 0.000 1.277 129 I HN 0.746 nan 8.210 nan 0.000 0.423 130 S N 6.061 121.834 115.700 0.121 0.000 2.607 130 S HA 0.875 5.345 4.470 -0.000 0.000 0.303 130 S C -0.871 173.640 174.600 -0.149 0.000 1.086 130 S CA -0.791 57.467 58.200 0.096 0.000 0.995 130 S CB 2.242 65.665 63.200 0.371 0.000 1.084 130 S HN 0.533 nan 8.310 nan 0.000 0.507 131 L N 1.861 122.993 121.223 -0.152 0.000 2.492 131 L HA 0.372 4.712 4.340 -0.000 0.000 0.258 131 L C -0.995 175.846 176.870 -0.047 0.000 1.028 131 L CA -0.378 54.343 54.840 -0.198 0.000 0.900 131 L CB 1.126 42.931 42.059 -0.423 0.000 1.191 131 L HN 0.600 nan 8.230 nan 0.000 0.459 132 L N 2.595 123.785 121.223 -0.055 0.000 2.456 132 L HA 0.264 4.604 4.340 -0.000 0.000 0.277 132 L C 0.360 177.433 176.870 0.339 0.000 1.124 132 L CA 0.245 55.154 54.840 0.115 0.000 0.880 132 L CB 0.239 42.304 42.059 0.010 0.000 1.192 132 L HN 0.493 nan 8.230 nan 0.000 0.463 133 T N 1.558 116.307 114.554 0.324 0.000 2.944 133 T HA 0.385 4.734 4.350 -0.000 0.000 0.284 133 T C -0.885 173.869 174.700 0.089 0.000 1.010 133 T CA -0.358 61.893 62.100 0.251 0.000 1.025 133 T CB 1.693 70.682 68.868 0.201 0.000 1.079 133 T HN 0.268 nan 8.240 nan 0.000 0.516 134 Y N 0.963 121.072 120.300 -0.318 0.000 2.352 134 Y HA 0.501 5.051 4.550 -0.000 0.000 0.339 134 Y C -0.457 175.176 175.900 -0.445 0.000 0.992 134 Y CA -0.913 56.687 58.100 -0.833 0.000 1.100 134 Y CB 1.459 39.377 38.460 -0.903 0.000 1.192 134 Y HN 0.560 nan 8.280 nan 0.000 0.458 135 T N 5.753 119.777 114.554 -0.884 0.000 2.991 135 T HA 0.448 4.798 4.350 -0.000 0.000 0.347 135 T C 0.796 175.068 174.700 -0.712 0.000 1.122 135 T CA -0.006 61.726 62.100 -0.613 0.000 1.062 135 T CB 0.593 69.261 68.868 -0.334 0.000 1.043 135 T HN 1.099 nan 8.240 nan 0.000 0.491 136 G N 4.032 112.433 108.800 -0.665 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 0.266 174.892 174.900 -0.457 0.000 1.491 136 G CA 0.784 45.608 45.100 -0.461 0.000 1.324 136 G HN 0.608 nan 8.290 nan 0.000 0.829 137 E N 0.218 120.193 120.200 -0.375 0.000 2.518 137 E HA 0.498 4.848 4.350 -0.000 0.000 0.241 137 E C 0.903 177.439 176.600 -0.107 0.000 0.899 137 E CA -0.209 56.092 56.400 -0.166 0.000 0.888 137 E CB 0.036 29.693 29.700 -0.072 0.000 1.426 137 E HN 0.736 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 -0.198 174.796 174.900 0.156 0.000 0.681 138 G CA 0.638 45.866 45.100 0.213 0.000 2.072 138 G HN 0.105 nan 8.290 nan 0.000 0.569 139 Q N -0.401 119.390 119.800 -0.014 0.000 2.289 139 Q HA 0.492 4.832 4.340 -0.000 0.000 0.270 139 Q C -1.758 174.086 176.000 -0.260 0.000 1.038 139 Q CA -0.784 54.983 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 0.409 nan 8.270 nan 0.000 0.427 140 W N 1.457 122.628 121.300 -0.214 0.000 2.830 140 W HA 0.351 5.011 4.660 -0.000 0.000 0.335 140 W C -0.264 176.203 176.519 -0.086 0.000 1.043 140 W CA -0.417 56.819 57.345 -0.182 0.000 1.239 140 W CB 1.532 30.744 29.460 -0.413 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 0.139 0.000 2.318 141 E HA 0.521 4.871 4.350 -0.000 0.000 0.265 141 E C -0.703 175.961 176.600 0.107 0.000 1.069 141 E CA -0.729 55.738 56.400 0.112 0.000 0.893 141 E CB 1.677 31.431 29.700 0.089 0.000 1.076 141 E HN 0.148 nan 8.360 nan 0.000 0.414 142 V N 2.609 122.577 119.914 0.090 0.000 2.383 142 V HA 0.129 4.249 4.120 -0.000 0.000 0.261 142 V C -0.612 175.547 176.094 0.107 0.000 0.987 142 V CA -0.755 61.574 62.300 0.049 0.000 0.853 142 V CB 0.302 32.124 31.823 -0.001 0.000 1.095 142 V HN 0.552 nan 8.190 nan 0.000 0.461 143 K N 3.220 123.707 120.400 0.146 0.000 2.294 143 K HA 0.221 4.541 4.320 -0.000 0.000 0.288 143 K C 0.132 176.816 176.600 0.139 0.000 1.072 143 K CA 0.085 56.491 56.287 0.199 0.000 0.960 143 K CB 0.731 33.449 32.500 0.363 0.000 1.043 143 K HN 0.494 nan 8.250 nan 0.000 0.455 144 K N 3.607 124.075 120.400 0.114 0.000 2.110 144 K HA 0.295 4.615 4.320 -0.000 0.000 0.263 144 K C -0.519 176.109 176.600 0.046 0.000 0.975 144 K CA -0.594 55.728 56.287 0.060 0.000 0.895 144 K CB 0.810 33.351 32.500 0.069 0.000 1.060 144 K HN 0.445 nan 8.250 nan 0.000 0.448 145 I N 4.451 125.006 120.570 -0.026 0.000 2.316 145 I HA 0.098 4.268 4.170 -0.000 0.000 0.286 145 I C -0.027 176.067 176.117 -0.037 0.000 1.107 145 I CA -0.603 60.689 61.300 -0.013 0.000 1.219 145 I CB 0.451 38.357 38.000 -0.157 0.000 1.455 145 I HN 0.530 nan 8.210 nan 0.000 0.498 146 N N 4.428 123.125 118.700 -0.005 0.000 2.454 146 N HA -0.010 4.730 4.740 -0.000 0.000 0.254 146 N C 0.134 175.651 175.510 0.012 0.000 1.228 146 N CA 0.407 53.444 53.050 -0.023 0.000 0.900 146 N CB 0.399 38.881 38.487 -0.009 0.000 1.089 146 N HN 0.435 nan 8.380 nan 0.000 0.449 147 N N 0.291 118.988 118.700 -0.005 0.000 2.669 147 N HA -0.211 4.529 4.740 -0.000 0.000 0.266 147 N C 0.230 175.775 175.510 0.058 0.000 1.024 147 N CA 0.778 53.840 53.050 0.020 0.000 0.766 147 N CB -0.740 37.759 38.487 0.019 0.000 0.898 147 N HN 0.649 nan 8.380 nan 0.000 0.548 148 A N -0.143 122.720 122.820 0.072 0.000 2.044 148 A HA 0.058 4.378 4.320 -0.000 0.000 0.213 148 A C 0.593 178.144 177.584 -0.055 0.000 1.169 148 A CA 0.943 53.079 52.037 0.165 0.000 0.724 148 A CB 0.293 19.338 19.000 0.074 0.000 0.840 148 A HN 0.545 nan 8.150 nan 0.000 0.463 149 H N -2.480 116.630 119.070 0.067 0.000 2.865 149 H HA 0.286 4.842 4.556 -0.000 0.000 0.372 149 H C 0.535 175.852 175.328 -0.020 0.000 1.173 149 H CA 0.108 56.163 56.048 0.013 0.000 1.147 149 H CB 1.711 31.447 29.762 -0.043 0.000 1.805 149 H HN 0.117 nan 8.280 nan 0.000 0.553 150 T N 1.641 116.257 114.554 0.103 0.000 2.668 150 T HA -0.013 4.337 4.350 -0.000 0.000 0.258 150 T C 2.023 176.737 174.700 0.023 0.000 1.051 150 T CA 1.225 63.353 62.100 0.048 0.000 1.155 150 T CB 0.021 68.916 68.868 0.045 0.000 0.864 150 T HN 0.449 nan 8.240 nan 0.000 0.413 151 I N 0.213 120.776 120.570 -0.012 0.000 3.228 151 I HA 0.344 4.514 4.170 -0.000 0.000 0.279 151 I C 1.298 177.345 176.117 -0.118 0.000 1.221 151 I CA 0.047 61.325 61.300 -0.036 0.000 1.458 151 I CB 0.105 38.105 38.000 0.000 0.000 1.105 151 I HN 0.387 nan 8.210 nan 0.000 0.445 152 G N -0.324 108.366 108.800 -0.183 0.000 2.320 152 G HA2 0.239 4.199 3.960 -0.000 0.000 0.297 152 G HA3 0.239 4.199 3.960 -0.000 0.000 0.297 152 G C -2.045 172.654 174.900 -0.335 0.000 1.344 152 G CA -0.560 44.403 45.100 -0.228 0.000 0.851 152 G HN -0.026 nan 8.290 nan 0.000 0.567 153 C N 0.408 119.522 119.300 -0.310 0.000 2.507 153 C HA 0.835 5.295 4.460 -0.000 0.000 0.319 153 C C 0.753 175.524 174.990 -0.364 0.000 1.208 153 C CA -0.519 58.260 59.018 -0.398 0.000 1.619 153 C CB 0.962 28.587 27.740 -0.191 0.000 2.230 153 C HN 0.730 nan 8.230 nan 0.000 0.492 154 N N 2.310 120.774 118.700 -0.394 0.000 2.612 154 N HA 0.252 4.992 4.740 -0.000 0.000 0.224 154 N C 0.016 175.393 175.510 -0.221 0.000 1.051 154 N CA 0.484 53.345 53.050 -0.314 0.000 0.889 154 N CB 0.241 38.523 38.487 -0.341 0.000 1.449 154 N HN 0.805 nan 8.380 nan 0.000 0.442 155 A N 0.987 123.680 122.820 -0.212 0.000 2.350 155 A HA 0.736 5.056 4.320 -0.000 0.000 0.324 155 A C -0.818 176.719 177.584 -0.078 0.000 1.118 155 A CA -0.421 51.540 52.037 -0.126 0.000 0.783 155 A CB 1.594 20.522 19.000 -0.119 0.000 1.236 155 A HN -0.090 nan 8.150 nan 0.000 0.457 156 V N 1.136 121.030 119.914 -0.034 0.000 2.623 156 V HA 0.712 4.832 4.120 -0.000 0.000 0.304 156 V C -0.213 175.922 176.094 0.068 0.000 1.054 156 V CA -0.357 61.924 62.300 -0.031 0.000 0.882 156 V CB 1.829 33.562 31.823 -0.150 0.000 1.002 156 V HN 0.981 nan 8.190 nan 0.000 0.424 157 S N 3.668 119.459 115.700 0.151 0.000 2.547 157 S HA 0.679 5.148 4.470 -0.000 0.000 0.281 157 S C -1.742 173.062 174.600 0.342 0.000 1.118 157 S CA -0.481 57.900 58.200 0.303 0.000 0.947 157 S CB 0.976 64.397 63.200 0.368 0.000 1.053 157 S HN 0.534 nan 8.310 nan 0.000 0.482 158 W N 3.315 124.751 121.300 0.227 0.000 2.315 158 W HA 0.636 5.296 4.660 -0.000 0.000 0.316 158 W C 0.636 177.109 176.519 -0.077 0.000 1.211 158 W CA -0.299 57.148 57.345 0.170 0.000 1.201 158 W CB 0.915 30.429 29.460 0.091 0.000 1.184 158 W HN 0.841 nan 8.180 nan 0.000 0.544 159 A N 6.768 129.437 122.820 -0.252 0.000 2.445 159 A HA 0.338 4.658 4.320 -0.000 0.000 0.242 159 A C -1.832 175.457 177.584 -0.492 0.000 1.075 159 A CA -1.165 50.094 52.037 -1.295 0.000 0.777 159 A CB -0.612 17.709 19.000 -1.132 0.000 1.013 159 A HN 0.461 nan 8.150 nan 0.000 0.493 160 P HA 0.049 nan 4.420 nan 0.000 0.267 160 P C -0.252 176.987 177.300 -0.102 0.000 1.195 160 P CA 0.404 63.392 63.100 -0.185 0.000 0.773 160 P CB 0.444 32.078 31.700 -0.111 0.000 0.837 161 A N 3.187 125.934 122.820 -0.122 0.000 2.805 161 A HA 0.326 4.646 4.320 -0.000 0.000 0.301 161 A C 0.182 177.758 177.584 -0.015 0.000 1.557 161 A CA -0.367 51.568 52.037 -0.171 0.000 1.254 161 A CB -0.876 17.876 19.000 -0.414 0.000 1.114 161 A HN 0.347 nan 8.150 nan 0.000 0.553 162 V N 3.967 123.955 119.914 0.122 0.000 2.394 162 V HA 0.197 4.317 4.120 -0.000 0.000 0.282 162 V C 0.433 176.728 176.094 0.336 0.000 1.031 162 V CA -0.506 61.901 62.300 0.178 0.000 0.881 162 V CB 1.446 33.355 31.823 0.143 0.000 0.982 162 V HN 0.539 nan 8.190 nan 0.000 0.451 163 V N 7.725 127.814 119.914 0.292 0.000 2.732 163 V HA 0.289 4.409 4.120 -0.000 0.000 0.297 163 V C -0.996 175.164 176.094 0.109 0.000 1.060 163 V CA -0.823 61.639 62.300 0.271 0.000 1.038 163 V CB 1.117 33.061 31.823 0.202 0.000 1.003 163 V HN 0.889 nan 8.190 nan 0.000 0.481 174 Q N 0.155 119.947 119.800 -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 2.667 31.406 28.738 0.001 0.000 1.419 174 Q HN 0.635 nan 8.270 nan 0.000 0.427 175 K N 0.845 121.242 120.400 -0.005 0.000 3.255 175 K HA -0.066 4.254 4.320 -0.000 0.000 0.267 175 K C -2.420 174.140 176.600 -0.065 0.000 1.195 175 K CA -0.183 56.113 56.287 0.016 0.000 0.805 175 K CB -1.290 31.238 32.500 0.047 0.000 1.325 175 K HN 0.618 nan 8.250 nan 0.000 0.489 176 P HA -0.136 nan 4.420 nan 0.000 0.271 176 P C -0.350 176.622 177.300 -0.546 0.000 1.197 176 P CA 0.304 63.206 63.100 -0.329 0.000 0.777 176 P CB 0.446 31.940 31.700 -0.344 0.000 0.827 177 N N 0.963 119.437 118.700 -0.376 0.000 2.488 177 N HA 0.149 4.889 4.740 -0.000 0.000 0.274 177 N C -0.460 174.823 175.510 -0.379 0.000 1.111 177 N CA 0.114 52.992 53.050 -0.287 0.000 0.974 177 N CB 0.202 38.602 38.487 -0.146 0.000 1.089 177 N HN 0.355 nan 8.380 nan 0.000 0.465 178 Y N 0.831 121.103 120.300 -0.047 0.000 2.420 178 Y HA 0.401 4.951 4.550 -0.000 0.000 0.334 178 Y C 1.099 176.937 175.900 -0.103 0.000 1.094 178 Y CA -0.802 57.273 58.100 -0.043 0.000 1.126 178 Y CB 1.295 39.759 38.460 0.005 0.000 1.217 178 Y HN 0.330 nan 8.280 nan 0.000 0.462 179 I N 3.290 123.939 120.570 0.132 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 0.078 0.000 1.125 179 I CA 0.016 61.360 61.300 0.074 0.000 1.961 179 I CB -0.745 37.318 38.000 0.105 0.000 1.508 179 I HN 0.431 nan 8.210 nan 0.000 0.886 180 K N 5.363 125.727 120.400 -0.059 0.000 2.036 180 K HA 0.036 4.356 4.320 -0.000 0.000 0.246 180 K C 0.118 176.867 176.600 0.248 0.000 1.148 180 K CA 0.350 56.589 56.287 -0.081 0.000 1.200 180 K CB -0.151 32.232 32.500 -0.196 0.000 0.964 180 K HN 0.489 nan 8.250 nan 0.000 0.364 181 R N 1.937 122.608 120.500 0.285 0.000 2.758 181 R HA 0.574 4.914 4.340 -0.000 0.000 0.265 181 R C -0.493 175.939 176.300 0.219 0.000 1.016 181 R CA -0.941 55.295 56.100 0.226 0.000 1.040 181 R CB 1.028 31.459 30.300 0.219 0.000 1.152 181 R HN 0.389 nan 8.270 nan 0.000 0.503 182 F N -1.711 118.272 119.950 0.054 0.000 2.651 182 F HA 0.621 5.148 4.527 -0.000 0.000 0.327 182 F C -1.481 174.403 175.800 0.140 0.000 1.133 182 F CA -1.182 56.733 58.000 -0.142 0.000 1.076 182 F CB 0.425 38.826 39.000 -0.999 0.000 1.315 182 F HN 0.644 nan 8.300 nan 0.000 0.499 183 A N 2.324 125.466 122.820 0.536 0.000 2.274 183 A HA 0.945 5.265 4.320 -0.000 0.000 0.297 183 A C -0.054 177.744 177.584 0.355 0.000 1.191 183 A CA -0.151 52.090 52.037 0.340 0.000 0.889 183 A CB 0.566 19.615 19.000 0.082 0.000 1.294 183 A HN 2.232 nan 8.150 nan 0.000 0.506 184 S N -1.253 114.594 115.700 0.244 0.000 2.551 184 S HA 0.506 4.976 4.470 -0.000 0.000 0.325 184 S C -0.366 174.328 174.600 0.156 0.000 0.963 184 S CA -0.113 58.202 58.200 0.193 0.000 0.876 184 S CB 0.064 63.407 63.200 0.238 0.000 1.132 184 S HN 1.945 nan 8.310 nan 0.000 0.458 185 G N 1.200 109.960 108.800 -0.067 0.000 2.477 185 G HA2 0.827 4.787 3.960 -0.000 0.000 0.304 185 G HA3 0.827 4.787 3.960 -0.000 0.000 0.304 185 G C 0.330 174.916 174.900 -0.523 0.000 1.175 185 G CA -0.311 44.678 45.100 -0.185 0.000 0.907 185 G HN 1.370 nan 8.290 nan 0.000 0.509 186 G N -2.122 106.311 108.800 -0.612 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 0.431 174.987 174.900 -0.574 0.000 1.283 186 G CA 0.299 44.908 45.100 -0.818 0.000 0.805 186 G HN 0.739 nan 8.290 nan 0.000 0.548 187 C N 0.833 119.708 119.300 -0.708 0.000 2.594 187 C HA 0.150 4.610 4.460 -0.000 0.000 0.265 187 C C 1.907 176.738 174.990 -0.264 0.000 1.351 187 C CA 0.593 59.000 59.018 -1.019 0.000 1.744 187 C CB -0.819 26.051 27.740 -1.451 0.000 1.890 187 C HN 0.754 nan 8.230 nan 0.000 0.551 188 D N 0.450 120.786 120.400 -0.106 0.000 2.349 188 D HA -0.054 4.586 4.640 -0.000 0.000 0.224 188 D C 0.314 176.663 176.300 0.081 0.000 1.029 188 D CA 0.458 54.487 54.000 0.047 0.000 0.879 188 D CB -0.610 40.243 40.800 0.088 0.000 0.906 188 D HN 0.699 nan 8.370 nan 0.000 0.528 189 N N -0.848 117.889 118.700 0.062 0.000 2.984 189 N HA -0.142 4.598 4.740 -0.000 0.000 0.227 189 N C -0.535 175.040 175.510 0.107 0.000 0.903 189 N CA 0.147 53.261 53.050 0.107 0.000 0.995 189 N CB -1.132 37.443 38.487 0.147 0.000 1.065 189 N HN 0.221 nan 8.380 nan 0.000 0.585 190 L N 1.644 122.916 121.223 0.082 0.000 2.322 190 L HA 0.559 4.899 4.340 -0.000 0.000 0.279 190 L C 0.172 177.071 176.870 0.048 0.000 1.036 190 L CA -0.700 54.171 54.840 0.052 0.000 0.807 190 L CB 1.473 43.552 42.059 0.034 0.000 1.226 190 L HN 0.058 nan 8.230 nan 0.000 0.433 191 I N 2.949 123.450 120.570 -0.116 0.000 2.442 191 I HA 0.221 4.391 4.170 -0.000 0.000 0.279 191 I C -0.247 175.743 176.117 -0.213 0.000 1.081 191 I CA -0.522 60.667 61.300 -0.185 0.000 1.197 191 I CB 0.263 37.975 38.000 -0.480 0.000 1.394 191 I HN 0.462 nan 8.210 nan 0.000 0.488 192 K N 5.921 126.303 120.400 -0.030 0.000 2.349 192 K HA 0.398 4.718 4.320 -0.000 0.000 0.288 192 K C -0.265 176.227 176.600 -0.180 0.000 1.058 192 K CA -0.490 55.679 56.287 -0.195 0.000 0.953 192 K CB 1.293 33.630 32.500 -0.273 0.000 0.997 192 K HN 0.436 nan 8.250 nan 0.000 0.477 193 L N 2.354 123.345 121.223 -0.385 0.000 2.468 193 L HA 0.352 4.692 4.340 -0.000 0.000 0.254 193 L C -0.258 176.293 176.870 -0.532 0.000 1.171 193 L CA -0.067 54.625 54.840 -0.247 0.000 0.809 193 L CB 0.142 42.068 42.059 -0.223 0.000 1.155 193 L HN 0.628 nan 8.230 nan 0.000 0.473 194 W N 0.380 121.431 121.300 -0.415 0.000 3.062 194 W HA 0.618 5.278 4.660 -0.000 0.000 0.336 194 W C -0.459 175.922 176.519 -0.229 0.000 1.224 194 W CA -0.617 56.446 57.345 -0.470 0.000 1.159 194 W CB 1.308 30.139 29.460 -1.049 0.000 1.454 194 W HN 0.229 nan 8.180 nan 0.000 0.569 195 K N 1.210 121.714 120.400 0.173 0.000 2.525 195 K HA 0.262 4.582 4.320 -0.000 0.000 0.254 195 K C -1.289 175.239 176.600 -0.119 0.000 0.934 195 K CA -0.644 55.695 56.287 0.086 0.000 0.802 195 K CB 2.218 34.726 32.500 0.012 0.000 1.295 195 K HN 0.594 nan 8.250 nan 0.000 0.433 196 E N 3.011 122.952 120.200 -0.433 0.000 2.129 196 E HA 0.015 4.365 4.350 -0.000 0.000 0.283 196 E C -0.924 175.406 176.600 -0.450 0.000 1.080 196 E CA -0.315 55.513 56.400 -0.953 0.000 0.867 196 E CB 0.850 29.880 29.700 -1.117 0.000 1.056 196 E HN 0.398 nan 8.360 nan 0.000 0.404 197 E N 3.239 123.235 120.200 -0.339 0.000 2.376 197 E HA -0.104 4.246 4.350 -0.000 0.000 0.266 197 E C 0.479 176.963 176.600 -0.193 0.000 1.009 197 E CA 0.398 56.685 56.400 -0.188 0.000 0.902 197 E CB 0.797 30.427 29.700 -0.118 0.000 0.972 197 E HN 0.583 nan 8.360 nan 0.000 0.439 198 E N 2.629 122.746 120.200 -0.138 0.000 2.492 198 E HA -0.235 4.115 4.350 -0.000 0.000 0.204 198 E C 0.219 176.760 176.600 -0.098 0.000 1.073 198 E CA 1.267 57.596 56.400 -0.118 0.000 0.887 198 E CB 0.227 29.876 29.700 -0.084 0.000 0.813 198 E HN 0.576 nan 8.360 nan 0.000 0.562 199 D N -2.326 118.016 120.400 -0.097 0.000 2.369 199 D HA 0.040 4.680 4.640 -0.000 0.000 0.231 199 D C 1.458 177.718 176.300 -0.067 0.000 0.967 199 D CA 1.147 55.107 54.000 -0.066 0.000 0.905 199 D CB -0.137 40.635 40.800 -0.046 0.000 1.044 199 D HN 0.174 nan 8.370 nan 0.000 0.487 200 G N -0.675 108.067 108.800 -0.097 0.000 3.953 200 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.175 200 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.175 200 G C -0.127 174.721 174.900 -0.087 0.000 0.875 200 G CA 0.095 45.150 45.100 -0.075 0.000 0.908 200 G HN 0.460 nan 8.290 nan 0.000 0.367 201 Q N 0.200 119.967 119.800 -0.055 0.000 2.248 201 Q HA 0.403 4.743 4.340 -0.000 0.000 0.263 201 Q C -1.033 174.958 176.000 -0.016 0.000 1.007 201 Q CA -1.089 54.749 55.803 0.059 0.000 0.877 201 Q CB 1.793 30.620 28.738 0.148 0.000 1.315 201 Q HN 0.271 nan 8.270 nan 0.000 0.454 202 W N 1.692 123.070 121.300 0.130 0.000 2.316 202 W HA 0.391 5.051 4.660 -0.000 0.000 0.311 202 W C -0.279 176.354 176.519 0.189 0.000 1.217 202 W CA -0.306 57.140 57.345 0.169 0.000 1.199 202 W CB 1.565 31.168 29.460 0.239 0.000 1.202 202 W HN 0.553 nan 8.180 nan 0.000 0.528 203 K N 1.911 122.469 120.400 0.263 0.000 2.426 203 K HA 0.109 4.429 4.320 -0.000 0.000 0.254 203 K C -0.232 176.313 176.600 -0.091 0.000 0.936 203 K CA -0.670 55.679 56.287 0.103 0.000 0.801 203 K CB 2.023 34.528 32.500 0.009 0.000 1.139 203 K HN 0.427 nan 8.250 nan 0.000 0.424 204 E N 3.448 123.375 120.200 -0.455 0.000 2.341 204 E HA -0.111 4.239 4.350 -0.000 0.000 0.256 204 E C 0.203 176.477 176.600 -0.543 0.000 1.125 204 E CA 0.252 56.043 56.400 -1.015 0.000 0.939 204 E CB 0.781 29.543 29.700 -1.563 0.000 0.991 204 E HN 0.633 nan 8.360 nan 0.000 0.458 205 E N 3.148 123.104 120.200 -0.406 0.000 2.153 205 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 205 E C 0.343 176.829 176.600 -0.190 0.000 0.988 205 E CA 1.138 57.416 56.400 -0.204 0.000 0.811 205 E CB 0.292 29.942 29.700 -0.085 0.000 0.746 205 E HN 0.717 nan 8.360 nan 0.000 0.466 206 Q N -1.053 118.571 119.800 -0.293 0.000 2.776 206 Q HA 0.242 4.581 4.340 -0.000 0.000 0.289 206 Q C -1.915 173.907 176.000 -0.297 0.000 0.912 206 Q CA -0.843 54.831 55.803 -0.215 0.000 0.789 206 Q CB 1.253 29.953 28.738 -0.064 0.000 1.498 206 Q HN -0.149 nan 8.270 nan 0.000 0.408 207 K N 1.531 121.803 120.400 -0.213 0.000 2.203 207 K HA 0.637 4.957 4.320 -0.000 0.000 0.251 207 K C -1.128 175.369 176.600 -0.173 0.000 0.944 207 K CA -0.727 55.434 56.287 -0.210 0.000 0.829 207 K CB 1.481 33.889 32.500 -0.154 0.000 1.125 207 K HN 0.499 nan 8.250 nan 0.000 0.430 208 L N 2.220 123.296 121.223 -0.245 0.000 2.377 208 L HA 0.354 4.694 4.340 -0.000 0.000 0.270 208 L C -0.428 176.350 176.870 -0.153 0.000 0.991 208 L CA -0.471 54.181 54.840 -0.314 0.000 0.851 208 L CB 1.624 43.081 42.059 -1.003 0.000 1.218 208 L HN 0.638 nan 8.230 nan 0.000 0.420 209 E N 2.494 122.764 120.200 0.117 0.000 2.191 209 E HA 0.727 5.077 4.350 -0.000 0.000 0.274 209 E C 0.031 176.789 176.600 0.263 0.000 0.948 209 E CA 0.205 56.703 56.400 0.163 0.000 0.802 209 E CB 2.027 31.778 29.700 0.084 0.000 1.137 209 E HN 0.709 nan 8.360 nan 0.000 0.397 210 A N 3.755 126.681 122.820 0.176 0.000 2.369 210 A HA -0.020 4.300 4.320 -0.000 0.000 0.207 210 A C -0.492 177.133 177.584 0.068 0.000 2.758 210 A CA -0.442 51.563 52.037 -0.053 0.000 1.508 210 A CB -0.314 18.404 19.000 -0.470 0.000 0.717 210 A HN 0.684 nan 8.150 nan 0.000 0.486 211 H N 1.998 121.258 119.070 0.317 0.000 2.767 211 H HA 0.343 4.899 4.556 -0.000 0.000 0.316 211 H C 1.335 176.770 175.328 0.179 0.000 1.059 211 H CA 0.844 57.086 56.048 0.323 0.000 1.461 211 H CB 1.384 31.302 29.762 0.260 0.000 1.475 211 H HN 0.470 nan 8.280 nan 0.000 0.531 212 S N 1.560 117.422 115.700 0.270 0.000 2.593 212 S HA 0.047 4.517 4.470 -0.000 0.000 0.217 212 S C 0.487 175.163 174.600 0.127 0.000 0.966 212 S CA -0.151 58.142 58.200 0.156 0.000 0.914 212 S CB 0.582 63.845 63.200 0.105 0.000 0.776 212 S HN 0.617 nan 8.310 nan 0.000 0.523 213 D N -1.000 119.491 120.400 0.152 0.000 2.768 213 D HA 0.233 4.873 4.640 -0.000 0.000 0.327 213 D C -1.412 174.998 176.300 0.182 0.000 1.302 213 D CA -0.744 53.328 54.000 0.120 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 1.096 122.337 121.300 -0.099 0.000 2.493 214 W HA 0.094 4.754 4.660 -0.000 0.000 0.337 214 W C 0.313 176.686 176.519 -0.244 0.000 1.234 214 W CA -0.279 56.975 57.345 -0.152 0.000 1.286 214 W CB -0.341 29.023 29.460 -0.160 0.000 1.188 214 W HN -0.062 nan 8.180 nan 0.000 0.564 215 V N 7.409 127.242 119.914 -0.134 0.000 2.415 215 V HA 0.035 4.155 4.120 -0.000 0.000 0.267 215 V C 1.528 177.457 176.094 -0.274 0.000 1.042 215 V CA -0.418 61.691 62.300 -0.318 0.000 1.000 215 V CB 0.765 32.402 31.823 -0.310 0.000 1.015 215 V HN 0.469 nan 8.190 nan 0.000 0.478 216 R N 2.389 122.722 120.500 -0.279 0.000 2.057 216 R HA 0.085 4.425 4.340 -0.000 0.000 0.229 216 R C 0.319 176.456 176.300 -0.271 0.000 1.136 216 R CA 1.002 56.950 56.100 -0.253 0.000 0.952 216 R CB 0.070 30.186 30.300 -0.308 0.000 0.848 216 R HN 0.799 nan 8.270 nan 0.000 0.430 217 D N -1.782 118.463 120.400 -0.258 0.000 2.661 217 D HA 0.352 4.991 4.640 -0.000 0.000 0.228 217 D C -1.704 174.518 176.300 -0.129 0.000 1.210 217 D CA -0.413 53.462 54.000 -0.208 0.000 0.826 217 D CB 2.472 43.121 40.800 -0.251 0.000 1.542 217 D HN -0.283 nan 8.370 nan 0.000 0.447 218 V N 1.186 121.065 119.914 -0.059 0.000 2.577 218 V HA 0.838 4.958 4.120 -0.000 0.000 0.303 218 V C -0.677 175.481 176.094 0.107 0.000 1.042 218 V CA -0.795 61.501 62.300 -0.007 0.000 0.872 218 V CB 1.506 33.304 31.823 -0.040 0.000 0.998 218 V HN 0.724 nan 8.190 nan 0.000 0.423 219 A N 3.865 126.798 122.820 0.188 0.000 2.340 219 A HA 0.565 4.885 4.320 -0.000 0.000 0.297 219 A C -1.056 176.879 177.584 0.584 0.000 1.195 219 A CA -0.481 51.785 52.037 0.381 0.000 0.769 219 A CB 0.465 19.672 19.000 0.345 0.000 1.163 219 A HN 0.937 nan 8.150 nan 0.000 0.472 220 W N 3.504 125.003 121.300 0.332 0.000 2.429 220 W HA 0.380 5.040 4.660 -0.000 0.000 0.431 220 W C 0.918 177.519 176.519 0.136 0.000 1.038 220 W CA 0.177 57.668 57.345 0.243 0.000 1.635 220 W CB 0.405 29.996 29.460 0.219 0.000 1.721 220 W HN 0.888 nan 8.180 nan 0.000 0.366 221 A N 7.511 130.376 122.820 0.075 0.000 2.563 221 A HA 0.006 4.325 4.320 -0.000 0.000 0.256 221 A C -1.777 175.789 177.584 -0.031 0.000 1.056 221 A CA -0.961 50.680 52.037 -0.660 0.000 0.775 221 A CB -0.549 17.426 19.000 -1.708 0.000 0.973 221 A HN 0.413 nan 8.150 nan 0.000 0.516 222 P HA 0.036 nan 4.420 nan 0.000 0.264 222 P C 0.196 177.543 177.300 0.078 0.000 1.236 222 P CA 0.143 63.307 63.100 0.107 0.000 0.811 222 P CB -0.025 31.751 31.700 0.127 0.000 0.840 223 S N 4.219 119.984 115.700 0.109 0.000 2.998 223 S HA -0.062 4.408 4.470 -0.000 0.000 0.348 223 S C 1.020 175.666 174.600 0.077 0.000 1.210 223 S CA -0.551 57.709 58.200 0.100 0.000 1.118 223 S CB -0.871 62.401 63.200 0.121 0.000 0.832 223 S HN 0.463 nan 8.310 nan 0.000 0.516 224 I N 1.248 121.858 120.570 0.067 0.000 2.553 224 I HA 0.412 4.581 4.170 -0.000 0.000 0.295 224 I C 1.528 177.682 176.117 0.062 0.000 1.128 224 I CA -0.108 61.231 61.300 0.065 0.000 2.128 224 I CB -1.731 36.307 38.000 0.063 0.000 1.543 224 I HN 0.900 nan 8.210 nan 0.000 0.970 225 G N 3.256 112.095 108.800 0.064 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 0.481 175.418 174.900 0.061 0.000 1.058 225 G CA 0.223 45.359 45.100 0.061 0.000 0.658 225 G HN 0.523 nan 8.290 nan 0.000 0.538 226 L N 2.925 124.184 121.223 0.059 0.000 2.490 226 L HA 0.180 4.520 4.340 -0.000 0.000 0.274 226 L C 0.077 176.989 176.870 0.069 0.000 1.201 226 L CA -0.028 54.846 54.840 0.056 0.000 0.869 226 L CB 0.782 42.872 42.059 0.051 0.000 1.123 226 L HN 0.158 nan 8.230 nan 0.000 0.484 227 P HA -0.024 nan 4.420 nan 0.000 0.237 227 P C 0.529 177.873 177.300 0.074 0.000 1.178 227 P CA 0.343 63.484 63.100 0.069 0.000 0.766 227 P CB 0.040 31.769 31.700 0.048 0.000 0.876 228 T N 0.609 115.202 114.554 0.066 0.000 4.210 228 T HA 0.087 4.437 4.350 -0.000 0.000 0.229 228 T C 0.690 175.456 174.700 0.110 0.000 0.813 228 T CA -0.112 62.022 62.100 0.056 0.000 0.888 228 T CB -1.349 67.545 68.868 0.044 0.000 1.327 228 T HN 0.239 nan 8.240 nan 0.000 0.739 229 S N 1.334 117.149 115.700 0.192 0.000 2.702 229 S HA 0.079 4.549 4.470 -0.000 0.000 0.314 229 S C 0.376 175.171 174.600 0.324 0.000 1.244 229 S CA -0.425 58.020 58.200 0.409 0.000 1.058 229 S CB 0.092 63.753 63.200 0.768 0.000 0.783 229 S HN 0.426 nan 8.310 nan 0.000 0.503 230 T N 3.375 118.096 114.554 0.278 0.000 2.927 230 T HA 0.792 5.142 4.350 -0.000 0.000 0.286 230 T C -0.192 174.509 174.700 0.001 0.000 1.040 230 T CA -0.765 61.456 62.100 0.202 0.000 1.010 230 T CB 0.821 69.762 68.868 0.122 0.000 1.177 230 T HN 0.731 nan 8.240 nan 0.000 0.546 231 I N 0.309 120.951 120.570 0.119 0.000 2.743 231 I HA 0.572 4.742 4.170 -0.000 0.000 0.292 231 I C -1.130 175.215 176.117 0.380 0.000 1.343 231 I CA -1.031 60.289 61.300 0.035 0.000 1.038 231 I CB 2.012 39.690 38.000 -0.536 0.000 1.311 231 I HN 0.772 nan 8.210 nan 0.000 0.426 232 A N 3.703 126.798 122.820 0.460 0.000 2.401 232 A HA 0.953 5.273 4.320 -0.000 0.000 0.310 232 A C -0.678 177.025 177.584 0.198 0.000 1.075 232 A CA -0.477 51.773 52.037 0.355 0.000 0.746 232 A CB 1.856 20.961 19.000 0.176 0.000 1.277 232 A HN 0.726 nan 8.150 nan 0.000 0.425 233 S N -0.419 115.420 115.700 0.232 0.000 2.541 233 S HA 0.744 5.214 4.470 -0.000 0.000 0.271 233 S C -0.506 174.163 174.600 0.115 0.000 1.133 233 S CA -0.335 57.962 58.200 0.162 0.000 0.876 233 S CB 0.769 64.141 63.200 0.285 0.000 1.105 233 S HN 1.994 nan 8.310 nan 0.000 0.470 234 C N 0.679 119.924 119.300 -0.091 0.000 2.712 234 C HA 1.025 5.485 4.460 -0.000 0.000 0.308 234 C C -0.133 174.660 174.990 -0.329 0.000 1.201 234 C CA -0.325 58.597 59.018 -0.160 0.000 1.554 234 C CB 0.651 28.293 27.740 -0.164 0.000 2.117 234 C HN 1.400 nan 8.230 nan 0.000 0.480 235 S N 1.262 116.780 115.700 -0.304 0.000 2.638 235 S HA 0.407 4.877 4.470 -0.000 0.000 0.274 235 S C 0.388 174.841 174.600 -0.245 0.000 1.157 235 S CA -0.548 57.460 58.200 -0.320 0.000 0.826 235 S CB 1.293 64.254 63.200 -0.398 0.000 1.139 235 S HN 0.791 nan 8.310 nan 0.000 0.474 236 Q N 1.067 120.726 119.800 -0.235 0.000 2.290 236 Q HA -0.233 4.107 4.340 -0.000 0.000 0.211 236 Q C 1.253 177.157 176.000 -0.159 0.000 0.991 236 Q CA 2.459 58.113 55.803 -0.248 0.000 0.893 236 Q CB -0.836 27.771 28.738 -0.219 0.000 0.913 236 Q HN 0.967 nan 8.270 nan 0.000 0.428 237 D N -1.010 119.339 120.400 -0.085 0.000 2.219 237 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 237 D C 1.142 177.402 176.300 -0.066 0.000 0.970 237 D CA 1.149 55.121 54.000 -0.045 0.000 0.851 237 D CB -0.275 40.541 40.800 0.026 0.000 0.943 237 D HN 0.309 nan 8.370 nan 0.000 0.488 238 G N -0.315 108.436 108.800 -0.082 0.000 2.135 238 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.183 238 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.183 238 G C -0.156 174.675 174.900 -0.114 0.000 1.004 238 G CA -0.333 44.751 45.100 -0.026 0.000 0.677 238 G HN 0.423 nan 8.290 nan 0.000 0.512 239 R N -0.860 119.515 120.500 -0.209 0.000 2.711 239 R HA 0.734 5.074 4.340 -0.000 0.000 0.284 239 R C -0.733 175.260 176.300 -0.511 0.000 0.968 239 R CA -0.879 54.926 56.100 -0.492 0.000 0.924 239 R CB 2.662 32.535 30.300 -0.711 0.000 1.162 239 R HN 0.090 nan 8.270 nan 0.000 0.465 240 V N 3.582 123.100 119.914 -0.660 0.000 2.443 240 V HA 0.436 4.556 4.120 -0.000 0.000 0.293 240 V C -0.950 174.785 176.094 -0.599 0.000 1.021 240 V CA -0.619 61.396 62.300 -0.475 0.000 0.848 240 V CB 1.109 32.710 31.823 -0.370 0.000 0.998 240 V HN 0.570 nan 8.190 nan 0.000 0.424 241 F N 4.562 124.496 119.950 -0.028 0.000 2.480 241 F HA 0.639 5.166 4.527 -0.000 0.000 0.329 241 F C 0.195 175.976 175.800 -0.032 0.000 1.091 241 F CA -0.825 57.083 58.000 -0.154 0.000 0.972 241 F CB 2.023 40.836 39.000 -0.312 0.000 1.150 241 F HN 0.252 nan 8.300 nan 0.000 0.467 242 I N 2.532 123.154 120.570 0.086 0.000 2.428 242 I HA 0.181 4.351 4.170 -0.000 0.000 0.279 242 I C -1.181 175.052 176.117 0.194 0.000 1.040 242 I CA -0.518 60.922 61.300 0.234 0.000 1.171 242 I CB 0.503 38.632 38.000 0.215 0.000 1.312 242 I HN 0.491 nan 8.210 nan 0.000 0.470 243 W N 5.415 126.828 121.300 0.188 0.000 2.181 243 W HA 0.367 5.027 4.660 -0.000 0.000 0.335 243 W C 0.362 177.124 176.519 0.405 0.000 1.310 243 W CA 0.009 57.489 57.345 0.224 0.000 1.226 243 W CB 0.344 29.851 29.460 0.077 0.000 1.155 243 W HN 0.278 nan 8.180 nan 0.000 0.565 244 T N 1.243 116.139 114.554 0.570 0.000 2.916 244 T HA 0.310 4.660 4.350 -0.000 0.000 0.305 244 T C -1.448 173.151 174.700 -0.168 0.000 1.119 244 T CA -0.832 61.450 62.100 0.303 0.000 1.008 244 T CB 1.660 70.616 68.868 0.146 0.000 1.129 244 T HN 0.495 nan 8.240 nan 0.000 0.480 245 C N 2.943 121.838 119.300 -0.675 0.000 2.258 245 C HA 0.327 4.787 4.460 -0.000 0.000 0.321 245 C C 1.694 176.465 174.990 -0.366 0.000 1.168 245 C CA -0.418 58.057 59.018 -0.905 0.000 1.531 245 C CB -1.011 25.901 27.740 -1.380 0.000 2.095 245 C HN 1.023 nan 8.230 nan 0.000 0.449 246 D N 2.033 122.292 120.400 -0.235 0.000 2.106 246 D HA -0.082 4.558 4.640 -0.000 0.000 0.191 246 D C 0.813 177.052 176.300 -0.101 0.000 0.997 246 D CA 1.801 55.728 54.000 -0.121 0.000 0.834 246 D CB 0.462 41.209 40.800 -0.088 0.000 0.956 246 D HN 0.698 nan 8.370 nan 0.000 0.448 247 D N -1.664 118.665 120.400 -0.117 0.000 2.723 247 D HA 0.536 5.176 4.640 -0.000 0.000 0.247 247 D C -0.553 175.702 176.300 -0.076 0.000 1.134 247 D CA -0.551 53.406 54.000 -0.072 0.000 1.099 247 D CB 1.112 41.882 40.800 -0.049 0.000 1.287 247 D HN 0.014 nan 8.370 nan 0.000 0.634 248 A N -0.453 122.350 122.820 -0.029 0.000 2.304 248 A HA 0.474 4.794 4.320 -0.000 0.000 0.301 248 A C 0.717 178.294 177.584 -0.011 0.000 1.132 248 A CA 0.455 52.492 52.037 -0.001 0.000 0.819 248 A CB 0.450 19.467 19.000 0.028 0.000 1.094 248 A HN 0.972 nan 8.150 nan 0.000 0.492 249 S N 0.453 116.156 115.700 0.006 0.000 3.319 249 S HA -0.233 4.236 4.470 -0.000 0.000 0.319 249 S C 1.062 175.648 174.600 -0.023 0.000 1.236 249 S CA 1.394 59.597 58.200 0.006 0.000 0.964 249 S CB -2.296 60.911 63.200 0.012 0.000 1.040 249 S HN 1.367 nan 8.310 nan 0.000 0.620 250 S N 1.651 117.313 115.700 -0.063 0.000 2.603 250 S HA 0.064 4.534 4.470 -0.000 0.000 0.229 250 S C 1.221 175.774 174.600 -0.079 0.000 0.972 250 S CA 0.638 58.790 58.200 -0.080 0.000 0.935 250 S CB -0.735 62.393 63.200 -0.120 0.000 0.769 250 S HN 0.702 nan 8.310 nan 0.000 0.536 251 N N 0.791 119.455 118.700 -0.059 0.000 2.853 251 N HA -0.155 4.585 4.740 -0.000 0.000 0.239 251 N C -0.062 175.443 175.510 -0.007 0.000 0.967 251 N CA 1.803 54.852 53.050 -0.002 0.000 0.973 251 N CB -1.622 36.873 38.487 0.012 0.000 1.104 251 N HN 0.655 nan 8.380 nan 0.000 0.602 252 T N -2.133 112.342 114.554 -0.132 0.000 2.744 252 T HA 0.536 4.886 4.350 -0.000 0.000 0.291 252 T C -0.375 174.183 174.700 -0.238 0.000 0.957 252 T CA -0.529 61.504 62.100 -0.111 0.000 1.002 252 T CB 0.550 69.360 68.868 -0.097 0.000 0.919 252 T HN 0.211 nan 8.240 nan 0.000 0.468 253 W N 2.844 124.187 121.300 0.071 0.000 2.391 253 W HA 0.461 5.121 4.660 -0.000 0.000 0.312 253 W C 0.073 176.656 176.519 0.107 0.000 1.003 253 W CA -0.859 56.560 57.345 0.123 0.000 1.375 253 W CB 1.365 30.944 29.460 0.198 0.000 1.253 253 W HN 0.828 nan 8.180 nan 0.000 0.416 254 S N 3.808 119.612 115.700 0.174 0.000 2.404 254 S HA 0.484 4.954 4.470 -0.000 0.000 0.309 254 S C -2.025 172.477 174.600 -0.163 0.000 1.076 254 S CA -1.530 56.666 58.200 -0.006 0.000 1.095 254 S CB 0.709 63.885 63.200 -0.039 0.000 0.972 254 S HN 0.227 nan 8.310 nan 0.000 0.484 255 P HA 0.303 nan 4.420 nan 0.000 0.275 255 P C -0.947 175.986 177.300 -0.611 0.000 1.228 255 P CA -0.474 61.971 63.100 -1.091 0.000 0.786 255 P CB 0.749 31.134 31.700 -2.192 0.000 0.927 256 K N 2.405 122.566 120.400 -0.398 0.000 2.482 256 K HA 0.372 4.692 4.320 -0.000 0.000 0.251 256 K C -1.113 175.535 176.600 0.080 0.000 0.936 256 K CA -1.035 55.186 56.287 -0.111 0.000 0.791 256 K CB 1.417 33.937 32.500 0.033 0.000 1.213 256 K HN 0.259 nan 8.250 nan 0.000 0.428 257 L N 5.470 126.784 121.223 0.151 0.000 2.319 257 L HA 0.152 4.492 4.340 -0.000 0.000 0.280 257 L C 0.330 177.189 176.870 -0.020 0.000 1.099 257 L CA 0.011 54.965 54.840 0.191 0.000 0.828 257 L CB 0.971 43.146 42.059 0.193 0.000 1.150 257 L HN 0.872 nan 8.230 nan 0.000 0.442 258 L N 5.198 126.274 121.223 -0.245 0.000 2.121 258 L HA 0.261 4.601 4.340 -0.000 0.000 0.200 258 L C 0.318 176.941 176.870 -0.411 0.000 1.077 258 L CA 1.072 55.647 54.840 -0.443 0.000 0.766 258 L CB -0.469 41.097 42.059 -0.822 0.000 0.931 258 L HN 0.827 nan 8.230 nan 0.000 0.452 259 H N -1.109 117.566 119.070 -0.658 0.000 3.043 259 H HA 0.243 4.799 4.556 -0.000 0.000 0.317 259 H C -1.462 173.329 175.328 -0.895 0.000 1.321 259 H CA -0.887 54.755 56.048 -0.677 0.000 1.243 259 H CB 1.206 30.539 29.762 -0.716 0.000 1.924 259 H HN -0.046 nan 8.280 nan 0.000 0.527 260 K N 3.925 123.654 120.400 -1.119 0.000 2.323 260 K HA 0.324 4.644 4.320 -0.000 0.000 0.259 260 K C -1.417 174.492 176.600 -1.151 0.000 0.947 260 K CA -0.499 55.223 56.287 -0.941 0.000 0.819 260 K CB 0.901 33.131 32.500 -0.450 0.000 1.109 260 K HN 0.211 nan 8.250 nan 0.000 0.429 261 F N 1.691 121.425 119.950 -0.360 0.000 2.509 261 F HA 0.253 4.780 4.527 -0.000 0.000 0.334 261 F C 1.604 177.315 175.800 -0.149 0.000 1.060 261 F CA -1.057 56.798 58.000 -0.242 0.000 0.997 261 F CB 0.535 39.456 39.000 -0.132 0.000 1.271 261 F HN 0.550 nan 8.300 nan 0.000 0.488 262 N N -0.429 118.328 118.700 0.094 0.000 2.449 262 N HA -0.019 4.721 4.740 -0.000 0.000 0.191 262 N C -0.760 174.774 175.510 0.039 0.000 1.161 262 N CA 0.444 53.514 53.050 0.034 0.000 0.863 262 N CB -0.305 38.200 38.487 0.030 0.000 0.980 262 N HN 0.627 nan 8.380 nan 0.000 0.458 263 D N -0.710 119.730 120.400 0.067 0.000 2.559 263 D HA 0.298 4.938 4.640 -0.000 0.000 0.250 263 D C -0.672 175.610 176.300 -0.030 0.000 1.135 263 D CA -0.711 53.305 54.000 0.027 0.000 0.955 263 D CB 2.520 43.352 40.800 0.054 0.000 1.442 263 D HN -0.208 nan 8.370 nan 0.000 0.471 264 V N 0.897 120.734 119.914 -0.129 0.000 2.901 264 V HA 0.146 4.266 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 -0.179 61.878 62.300 -0.405 0.000 1.184 264 V CB 1.117 32.506 31.823 -0.723 0.000 0.941 264 V HN 0.309 nan 8.190 nan 0.000 0.493 265 V N 4.028 123.565 119.914 -0.628 0.000 2.435 265 V HA 0.293 4.413 4.120 -0.000 0.000 0.290 265 V C -0.139 175.508 176.094 -0.745 0.000 1.030 265 V CA -0.290 61.696 62.300 -0.523 0.000 0.881 265 V CB 1.488 33.174 31.823 -0.227 0.000 0.983 265 V HN 1.030 nan 8.190 nan 0.000 0.445 266 W N 1.299 122.553 121.300 -0.077 0.000 2.644 266 W HA 0.289 4.949 4.660 -0.000 0.000 0.279 266 W C 1.068 177.480 176.519 -0.178 0.000 1.164 266 W CA 0.133 57.436 57.345 -0.071 0.000 1.457 266 W CB 0.205 29.692 29.460 0.046 0.000 1.087 266 W HN 0.489 nan 8.180 nan 0.000 0.573 267 H N -1.335 117.793 119.070 0.097 0.000 2.946 267 H HA 0.594 5.150 4.556 -0.000 0.000 0.365 267 H C -1.218 174.092 175.328 -0.030 0.000 1.197 267 H CA -0.783 55.282 56.048 0.029 0.000 1.131 267 H CB 2.750 32.537 29.762 0.042 0.000 1.849 267 H HN -0.465 nan 8.280 nan 0.000 0.555 268 V N 1.468 121.420 119.914 0.063 0.000 2.653 268 V HA 0.177 4.297 4.120 -0.000 0.000 0.298 268 V C -0.554 175.506 176.094 -0.057 0.000 1.097 268 V CA -0.485 61.777 62.300 -0.063 0.000 0.908 268 V CB 1.835 33.563 31.823 -0.159 0.000 1.024 268 V HN 0.704 nan 8.190 nan 0.000 0.435 269 S N 3.568 119.223 115.700 -0.075 0.000 2.542 269 S HA 0.751 5.221 4.470 -0.000 0.000 0.293 269 S C -1.521 173.040 174.600 -0.064 0.000 1.089 269 S CA -0.469 57.733 58.200 0.004 0.000 0.961 269 S CB 1.210 64.471 63.200 0.101 0.000 1.062 269 S HN 0.544 nan 8.310 nan 0.000 0.483 270 W N 3.143 124.536 121.300 0.154 0.000 2.351 270 W HA 0.409 5.069 4.660 -0.000 0.000 0.311 270 W C 1.238 177.849 176.519 0.153 0.000 1.168 270 W CA -0.403 57.040 57.345 0.164 0.000 1.200 270 W CB 1.067 30.643 29.460 0.193 0.000 1.221 270 W HN 0.832 nan 8.180 nan 0.000 0.519 271 S N 2.415 118.365 115.700 0.417 0.000 2.650 271 S HA 0.088 4.558 4.470 -0.000 0.000 0.251 271 S C 0.575 175.353 174.600 0.297 0.000 1.325 271 S CA 0.145 58.520 58.200 0.292 0.000 0.967 271 S CB 0.481 63.840 63.200 0.265 0.000 1.000 271 S HN 0.609 nan 8.310 nan 0.000 0.584 272 I N -0.773 119.923 120.570 0.210 0.000 4.181 272 I HA 0.063 4.232 4.170 -0.000 0.000 0.331 272 I C 1.034 177.243 176.117 0.153 0.000 1.312 272 I CA 0.342 61.750 61.300 0.180 0.000 1.146 272 I CB 0.244 38.323 38.000 0.131 0.000 1.074 272 I HN 0.784 nan 8.210 nan 0.000 0.402 273 T N -0.474 114.172 114.554 0.153 0.000 3.115 273 T HA 0.268 4.618 4.350 -0.000 0.000 0.256 273 T C 1.309 176.093 174.700 0.141 0.000 0.970 273 T CA 0.505 62.681 62.100 0.126 0.000 1.010 273 T CB 0.331 69.255 68.868 0.094 0.000 1.151 273 T HN 0.158 nan 8.240 nan 0.000 0.479 274 A N 1.565 124.485 122.820 0.167 0.000 2.370 274 A HA 0.379 4.699 4.320 -0.000 0.000 0.238 274 A C 0.238 177.986 177.584 0.272 0.000 1.289 274 A CA -0.355 51.789 52.037 0.179 0.000 0.885 274 A CB -0.871 18.224 19.000 0.159 0.000 0.961 274 A HN 0.486 nan 8.150 nan 0.000 0.499 275 N N -0.297 118.596 118.700 0.322 0.000 2.669 275 N HA -0.158 4.582 4.740 -0.000 0.000 0.266 275 N C -0.781 175.170 175.510 0.734 0.000 1.024 275 N CA 0.936 54.299 53.050 0.521 0.000 0.766 275 N CB -1.289 37.420 38.487 0.369 0.000 0.898 275 N HN 0.626 nan 8.380 nan 0.000 0.548 276 I N 0.507 121.420 120.570 0.572 0.000 2.312 276 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 276 I C 0.187 176.500 176.117 0.327 0.000 1.008 276 I CA -0.977 60.589 61.300 0.443 0.000 1.226 276 I CB 1.032 39.203 38.000 0.285 0.000 1.371 276 I HN 0.102 nan 8.210 nan 0.000 0.468 277 L N 7.021 128.345 121.223 0.169 0.000 2.276 277 L HA 0.539 4.879 4.340 -0.000 0.000 0.286 277 L C 0.257 177.125 176.870 -0.003 0.000 1.061 277 L CA 0.030 54.718 54.840 -0.253 0.000 0.807 277 L CB 1.083 42.730 42.059 -0.688 0.000 1.177 277 L HN 0.685 nan 8.230 nan 0.000 0.429 278 A N 5.576 128.362 122.820 -0.057 0.000 2.269 278 A HA 0.591 4.911 4.320 -0.000 0.000 0.302 278 A C -0.695 176.894 177.584 0.008 0.000 1.266 278 A CA -0.500 51.556 52.037 0.032 0.000 0.894 278 A CB 0.365 19.381 19.000 0.027 0.000 1.147 278 A HN 0.486 nan 8.150 nan 0.000 0.537 279 V N 3.855 123.833 119.914 0.107 0.000 2.318 279 V HA 0.285 4.405 4.120 -0.000 0.000 0.271 279 V C 0.308 176.421 176.094 0.032 0.000 1.030 279 V CA -0.193 62.148 62.300 0.068 0.000 0.844 279 V CB 1.001 32.949 31.823 0.209 0.000 1.015 279 V HN 0.915 nan 8.190 nan 0.000 0.460 280 S N 3.365 119.082 115.700 0.027 0.000 2.466 280 S HA 0.847 5.316 4.470 -0.000 0.000 0.313 280 S C 0.177 174.843 174.600 0.111 0.000 1.078 280 S CA -0.264 57.970 58.200 0.056 0.000 1.115 280 S CB 1.178 64.429 63.200 0.085 0.000 1.006 280 S HN 1.208 nan 8.310 nan 0.000 0.487 281 G N 0.159 108.973 108.800 0.024 0.000 2.355 281 G HA2 0.670 4.630 3.960 -0.000 0.000 0.296 281 G HA3 0.670 4.630 3.960 -0.000 0.000 0.296 281 G C -0.024 174.781 174.900 -0.159 0.000 1.507 281 G CA 0.117 45.263 45.100 0.076 0.000 0.823 281 G HN 1.568 nan 8.290 nan 0.000 0.569 282 G N 0.399 109.179 108.800 -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 0.052 174.965 174.900 0.021 0.000 1.647 282 G CA 0.685 45.729 45.100 -0.095 0.000 1.146 282 G HN 1.165 nan 8.290 nan 0.000 0.545 283 D N 2.484 122.875 120.400 -0.015 0.000 2.706 283 D HA 0.326 4.966 4.640 -0.000 0.000 0.236 283 D C 1.053 177.353 176.300 -0.001 0.000 1.231 283 D CA 0.060 54.065 54.000 0.009 0.000 0.828 283 D CB -0.040 40.767 40.800 0.011 0.000 1.015 283 D HN 0.417 nan 8.370 nan 0.000 0.484 284 N N 0.181 118.882 118.700 0.000 0.000 2.936 284 N HA -0.176 4.564 4.740 -0.000 0.000 0.236 284 N C 0.125 175.617 175.510 -0.029 0.000 0.930 284 N CA 0.872 53.905 53.050 -0.028 0.000 0.966 284 N CB -0.640 37.826 38.487 -0.034 0.000 1.090 284 N HN 0.384 nan 8.380 nan 0.000 0.592 285 K N 0.112 120.496 120.400 -0.026 0.000 2.148 285 K HA 0.649 4.969 4.320 -0.000 0.000 0.239 285 K C -0.128 176.453 176.600 -0.033 0.000 1.018 285 K CA -0.484 55.786 56.287 -0.029 0.000 0.923 285 K CB 1.492 33.976 32.500 -0.027 0.000 1.117 285 K HN -0.142 nan 8.250 nan 0.000 0.477 286 V N 1.357 121.256 119.914 -0.026 0.000 2.668 286 V HA 0.249 4.369 4.120 -0.000 0.000 0.304 286 V C -0.680 175.409 176.094 -0.008 0.000 1.071 286 V CA -0.745 61.547 62.300 -0.013 0.000 0.894 286 V CB 2.034 33.851 31.823 -0.010 0.000 1.008 286 V HN 1.002 nan 8.190 nan 0.000 0.425 287 T N 3.568 118.140 114.554 0.028 0.000 2.942 287 T HA 0.832 5.182 4.350 -0.000 0.000 0.289 287 T C -0.731 173.976 174.700 0.011 0.000 1.044 287 T CA -0.801 61.294 62.100 -0.008 0.000 1.023 287 T CB 2.020 70.922 68.868 0.056 0.000 1.123 287 T HN 0.346 nan 8.240 nan 0.000 0.512 288 L N 0.819 121.935 121.223 -0.178 0.000 2.354 288 L HA 0.670 5.010 4.340 -0.000 0.000 0.269 288 L C -1.465 175.240 176.870 -0.275 0.000 1.005 288 L CA -0.862 53.941 54.840 -0.061 0.000 0.819 288 L CB 2.003 44.049 42.059 -0.020 0.000 1.311 288 L HN 0.750 nan 8.230 nan 0.000 0.423 289 W N 1.957 123.318 121.300 0.102 0.000 3.022 289 W HA 0.589 5.248 4.660 -0.000 0.000 0.335 289 W C -0.456 176.312 176.519 0.415 0.000 1.133 289 W CA -0.595 56.882 57.345 0.220 0.000 1.219 289 W CB 1.820 31.362 29.460 0.136 0.000 1.409 289 W HN 0.201 nan 8.180 nan 0.000 0.507 290 K N 1.635 122.457 120.400 0.704 0.000 2.378 290 K HA 0.322 4.642 4.320 -0.000 0.000 0.252 290 K C -0.850 175.915 176.600 0.276 0.000 0.931 290 K CA -0.766 55.848 56.287 0.544 0.000 0.794 290 K CB 1.972 34.629 32.500 0.262 0.000 1.181 290 K HN 0.589 nan 8.250 nan 0.000 0.425 291 E N 2.233 122.201 120.200 -0.386 0.000 2.217 291 E HA 0.054 4.404 4.350 -0.000 0.000 0.279 291 E C -0.703 175.687 176.600 -0.350 0.000 1.068 291 E CA -0.318 55.497 56.400 -0.974 0.000 0.882 291 E CB 0.663 29.547 29.700 -1.361 0.000 1.039 291 E HN 0.578 nan 8.360 nan 0.000 0.418 292 S N 2.277 117.839 115.700 -0.231 0.000 2.601 292 S HA 0.058 4.528 4.470 -0.000 0.000 0.271 292 S C 1.239 175.770 174.600 -0.114 0.000 1.305 292 S CA -0.900 57.237 58.200 -0.105 0.000 1.022 292 S CB 1.684 64.859 63.200 -0.042 0.000 0.940 292 S HN 0.428 nan 8.310 nan 0.000 0.525 293 V N 0.958 120.832 119.914 -0.067 0.000 3.025 293 V HA -0.161 3.959 4.120 -0.000 0.000 0.269 293 V C 1.672 177.733 176.094 -0.055 0.000 1.159 293 V CA 2.318 64.586 62.300 -0.054 0.000 1.171 293 V CB -1.082 30.723 31.823 -0.030 0.000 0.762 293 V HN 0.986 nan 8.190 nan 0.000 0.530 294 D N -1.297 119.067 120.400 -0.061 0.000 2.395 294 D HA 0.242 4.882 4.640 -0.000 0.000 0.213 294 D C 1.667 177.929 176.300 -0.064 0.000 1.110 294 D CA 0.768 54.739 54.000 -0.049 0.000 0.835 294 D CB 0.760 41.543 40.800 -0.028 0.000 0.965 294 D HN 0.375 nan 8.370 nan 0.000 0.505 295 G N 0.915 109.648 108.800 -0.112 0.000 2.336 295 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.233 295 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.233 295 G C 0.465 175.279 174.900 -0.144 0.000 1.053 295 G CA 0.464 45.490 45.100 -0.124 0.000 0.625 295 G HN 0.502 nan 8.290 nan 0.000 0.511 296 Q N 0.126 119.877 119.800 -0.082 0.000 2.354 296 Q HA 0.550 4.889 4.340 -0.000 0.000 0.244 296 Q C -0.679 175.320 176.000 -0.002 0.000 0.969 296 Q CA -0.415 55.394 55.803 0.010 0.000 0.885 296 Q CB 0.332 29.096 28.738 0.044 0.000 1.241 296 Q HN 0.406 nan 8.270 nan 0.000 0.461 297 W N 3.610 124.983 121.300 0.123 0.000 2.469 297 W HA 0.551 5.211 4.660 -0.000 0.000 0.320 297 W C -0.660 176.073 176.519 0.357 0.000 1.086 297 W CA -0.613 56.865 57.345 0.221 0.000 1.211 297 W CB 1.344 30.908 29.460 0.173 0.000 1.298 297 W HN 0.500 nan 8.180 nan 0.000 0.525 298 V N 0.662 120.954 119.914 0.630 0.000 3.046 298 V HA 0.586 4.706 4.120 -0.000 0.000 0.316 298 V C -0.701 175.459 176.094 0.109 0.000 1.104 298 V CA -1.541 60.982 62.300 0.371 0.000 1.006 298 V CB 1.325 33.232 31.823 0.140 0.000 1.058 298 V HN 0.630 nan 8.190 nan 0.000 0.440 299 C N 3.993 123.011 119.300 -0.469 0.000 2.325 299 C HA 0.542 5.002 4.460 -0.000 0.000 0.347 299 C C 1.661 176.420 174.990 -0.385 0.000 1.263 299 C CA -0.307 58.153 59.018 -0.931 0.000 1.806 299 C CB -1.331 25.806 27.740 -1.005 0.000 2.405 299 C HN 0.876 nan 8.230 nan 0.000 0.537 300 I N 4.077 124.481 120.570 -0.277 0.000 2.703 300 I HA 0.210 4.380 4.170 -0.000 0.000 0.259 300 I C 0.740 176.785 176.117 -0.120 0.000 1.151 300 I CA 0.437 61.663 61.300 -0.123 0.000 1.470 300 I CB -0.512 37.466 38.000 -0.037 0.000 1.112 300 I HN 0.677 nan 8.210 nan 0.000 0.437 301 S N 0.921 116.525 115.700 -0.160 0.000 2.586 301 S HA 0.288 4.758 4.470 -0.000 0.000 0.277 301 S C -1.543 172.983 174.600 -0.124 0.000 1.131 301 S CA -1.015 57.118 58.200 -0.112 0.000 0.848 301 S CB 2.078 65.241 63.200 -0.062 0.000 1.091 301 S HN 0.345 nan 8.310 nan 0.000 0.453 302 D N 0.864 121.211 120.400 -0.088 0.000 2.192 302 D HA 0.499 5.139 4.640 -0.000 0.000 0.246 302 D C -0.708 175.567 176.300 -0.043 0.000 1.042 302 D CA -0.669 53.290 54.000 -0.068 0.000 0.847 302 D CB 1.742 42.510 40.800 -0.054 0.000 1.186 302 D HN 0.447 nan 8.370 nan 0.000 0.461 303 V N 4.267 124.160 119.914 -0.034 0.000 2.318 303 V HA 0.444 4.564 4.120 -0.000 0.000 0.271 303 V C -0.525 175.556 176.094 -0.021 0.000 1.030 303 V CA -0.464 61.822 62.300 -0.024 0.000 0.844 303 V CB -0.115 31.697 31.823 -0.018 0.000 1.015 303 V HN 0.680 nan 8.190 nan 0.000 0.460 304 N N 0.000 118.689 118.700 -0.019 0.000 1.763 304 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 304 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 304 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 304 N HN 0.000 nan 8.380 nan 0.000 0.667