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 3bh6_1_B DATA FIRST_RESID 37 DATA SEQUENCE PKDYMFSGLK DETVGRLPGT VAGQQFLIQD CENCNIYIFD HSATVTIDDC DATA SEQUENCE TNCIIFLGPV KGSVFFRNCR DCKCTLACQQ FRVRDCRKLE VFLCCATQPI DATA SEQUENCE IESSSNIKFG CFQWYYPELA FQFKDAGLSI FNNTWSNIHD FTPVSGELNW DATA SEQUENCE SLLPEDAVVQ DYVPIPTTEE LKAVRVSTEA NRSIVPISRG QRQKSSDESC DATA SEQUENCE LVVLFAGDYT IANARKLIDE MVGKGFFLVQ TKEVSMKAED AQRVFREKAP DATA SEQUENCE DFLPLLNKGP VIALEFNGDG AVEVCQLIVN EIFNGTKMFV SESKETASGD DATA SEQUENCE VDSFYNFADI QMGI 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 37 P HA 0.000 nan 4.420 nan 0.000 0.216 37 P C 0.000 177.360 177.300 0.101 0.000 1.155 37 P CA 0.000 63.134 63.100 0.056 0.000 0.800 37 P CB 0.000 31.749 31.700 0.081 0.000 0.726 38 K N 1.669 122.093 120.400 0.039 0.000 2.737 38 K HA 0.130 4.446 4.320 -0.007 0.000 0.251 38 K C 0.428 176.981 176.600 -0.079 0.000 1.280 38 K CA -0.202 56.097 56.287 0.021 0.000 1.219 38 K CB 0.069 32.541 32.500 -0.046 0.000 1.587 38 K HN 0.287 nan 8.250 nan 0.000 0.279 39 D N 0.617 120.931 120.400 -0.144 0.000 2.519 39 D HA -0.070 4.566 4.640 -0.007 0.000 0.238 39 D C -0.291 175.672 176.300 -0.561 0.000 1.192 39 D CA -0.027 53.796 54.000 -0.295 0.000 0.835 39 D CB -0.004 40.645 40.800 -0.251 0.000 0.975 39 D HN 0.412 nan 8.370 nan 0.000 0.490 40 Y N 1.234 121.296 120.300 -0.397 0.000 2.751 40 Y HA 0.257 4.803 4.550 -0.007 0.000 0.289 40 Y C 0.727 175.731 175.900 -1.493 0.000 1.110 40 Y CA -0.708 56.932 58.100 -0.766 0.000 1.251 40 Y CB 0.209 38.397 38.460 -0.452 0.000 1.178 40 Y HN 0.031 nan 8.280 nan 0.000 0.540 41 M N -1.543 117.444 119.600 -1.023 0.000 2.531 41 M HA 0.559 5.035 4.480 -0.007 0.000 0.286 41 M C -2.120 173.881 176.300 -0.499 0.000 1.232 41 M CA -0.643 54.152 55.300 -0.841 0.000 0.877 41 M CB 2.304 34.664 32.600 -0.400 0.000 1.726 41 M HN -0.005 nan 8.290 nan 0.000 0.463 42 F N 1.262 121.214 119.950 0.003 0.000 2.402 42 F HA 0.562 5.085 4.527 -0.007 0.000 0.355 42 F C 0.068 175.877 175.800 0.014 0.000 1.123 42 F CA -0.830 57.212 58.000 0.070 0.000 1.021 42 F CB 2.033 41.126 39.000 0.154 0.000 1.160 42 F HN 0.743 nan 8.300 nan 0.000 0.451 43 S N 2.693 118.509 115.700 0.193 0.000 2.707 43 S HA 0.549 5.015 4.470 -0.007 0.000 0.303 43 S C 0.233 174.873 174.600 0.066 0.000 1.132 43 S CA 0.142 58.394 58.200 0.086 0.000 1.046 43 S CB 1.042 64.260 63.200 0.030 0.000 1.004 43 S HN 1.125 nan 8.310 nan 0.000 0.483 44 G N 3.939 112.768 108.800 0.048 0.000 2.198 44 G HA2 -0.185 3.771 3.960 -0.007 0.000 0.257 44 G HA3 -0.185 3.771 3.960 -0.007 0.000 0.257 44 G C -0.193 174.722 174.900 0.024 0.000 1.042 44 G CA 0.329 45.446 45.100 0.028 0.000 0.791 44 G HN 0.729 nan 8.290 nan 0.000 0.502 45 L N -0.511 120.727 121.223 0.025 0.000 2.334 45 L HA 0.596 4.932 4.340 -0.007 0.000 0.277 45 L C 0.659 177.524 176.870 -0.007 0.000 1.075 45 L CA -0.396 54.445 54.840 0.001 0.000 0.804 45 L CB 1.314 43.356 42.059 -0.027 0.000 1.174 45 L HN 0.047 nan 8.230 nan 0.000 0.438 46 K N 1.732 122.125 120.400 -0.011 0.000 2.371 46 K HA 0.267 4.583 4.320 -0.007 0.000 0.251 46 K C -0.962 175.630 176.600 -0.014 0.000 0.934 46 K CA -0.849 55.432 56.287 -0.010 0.000 0.798 46 K CB 1.865 34.364 32.500 -0.003 0.000 1.204 46 K HN 0.490 nan 8.250 nan 0.000 0.427 47 D N 1.459 121.852 120.400 -0.013 0.000 2.837 47 D HA -0.164 4.472 4.640 -0.007 0.000 0.230 47 D C -0.717 175.573 176.300 -0.017 0.000 1.152 47 D CA 1.394 55.387 54.000 -0.011 0.000 0.736 47 D CB -0.554 40.243 40.800 -0.006 0.000 1.084 47 D HN 0.546 nan 8.370 nan 0.000 0.429 48 E N -1.064 119.116 120.200 -0.033 0.000 2.281 48 E HA 0.640 4.986 4.350 -0.007 0.000 0.262 48 E C -0.319 176.250 176.600 -0.052 0.000 0.933 48 E CA -0.706 55.666 56.400 -0.047 0.000 0.809 48 E CB 1.530 31.186 29.700 -0.073 0.000 1.242 48 E HN -0.133 nan 8.360 nan 0.000 0.418 49 T N 1.312 115.841 114.554 -0.041 0.000 2.864 49 T HA 0.426 4.771 4.350 -0.007 0.000 0.299 49 T C -0.588 174.078 174.700 -0.055 0.000 1.011 49 T CA -0.616 61.478 62.100 -0.011 0.000 0.975 49 T CB 0.641 69.547 68.868 0.063 0.000 0.962 49 T HN 0.341 nan 8.240 nan 0.000 0.448 50 V N 0.809 120.634 119.914 -0.148 0.000 3.155 50 V HA 1.136 5.252 4.120 -0.007 0.000 0.313 50 V C 0.070 176.085 176.094 -0.132 0.000 1.162 50 V CA -0.631 61.526 62.300 -0.237 0.000 1.048 50 V CB 1.710 33.145 31.823 -0.648 0.000 1.092 50 V HN 1.052 nan 8.190 nan 0.000 0.447 51 G N 0.613 109.421 108.800 0.013 0.000 2.340 51 G HA2 0.584 4.540 3.960 -0.007 0.000 0.299 51 G HA3 0.584 4.540 3.960 -0.007 0.000 0.299 51 G C -1.953 173.067 174.900 0.201 0.000 1.291 51 G CA -1.079 44.099 45.100 0.130 0.000 0.841 51 G HN 0.737 nan 8.290 nan 0.000 0.500 52 R N -0.110 120.431 120.500 0.069 0.000 2.575 52 R HA 0.527 4.863 4.340 -0.007 0.000 0.293 52 R C -0.699 175.676 176.300 0.125 0.000 0.983 52 R CA -0.645 55.496 56.100 0.069 0.000 0.887 52 R CB 1.850 32.120 30.300 -0.049 0.000 1.184 52 R HN 0.458 nan 8.270 nan 0.000 0.445 53 L N 3.345 124.654 121.223 0.143 0.000 2.399 53 L HA 0.439 4.775 4.340 -0.007 0.000 0.265 53 L C -1.923 175.046 176.870 0.166 0.000 1.089 53 L CA -2.240 52.706 54.840 0.176 0.000 0.802 53 L CB 0.748 42.880 42.059 0.121 0.000 1.180 53 L HN 0.196 nan 8.230 nan 0.000 0.454 54 P HA -0.063 nan 4.420 nan 0.000 0.259 54 P C 0.706 178.105 177.300 0.163 0.000 1.163 54 P CA 1.204 64.425 63.100 0.202 0.000 0.760 54 P CB 0.360 32.175 31.700 0.192 0.000 0.762 55 G N 2.171 111.074 108.800 0.172 0.000 2.175 55 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.244 55 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.244 55 G C 1.028 175.999 174.900 0.120 0.000 0.982 55 G CA 0.420 45.609 45.100 0.148 0.000 0.641 55 G HN 0.555 nan 8.290 nan 0.000 0.527 56 T N -0.577 114.045 114.554 0.114 0.000 3.065 56 T HA 0.393 4.739 4.350 -0.007 0.000 0.252 56 T C 2.105 176.882 174.700 0.129 0.000 1.099 56 T CA 1.818 63.973 62.100 0.092 0.000 1.063 56 T CB 0.128 69.037 68.868 0.068 0.000 0.948 56 T HN 0.364 nan 8.240 nan 0.000 0.506 57 V N 0.154 120.157 119.914 0.148 0.000 3.090 57 V HA 0.485 4.601 4.120 -0.007 0.000 0.237 57 V C 1.354 177.490 176.094 0.070 0.000 1.209 57 V CA 0.249 62.693 62.300 0.241 0.000 1.209 57 V CB -0.399 31.519 31.823 0.159 0.000 0.971 57 V HN 0.410 nan 8.190 nan 0.000 0.477 58 A N 0.923 123.691 122.820 -0.087 0.000 2.415 58 A HA 0.026 4.342 4.320 -0.007 0.000 0.292 58 A C 1.629 178.981 177.584 -0.386 0.000 1.452 58 A CA 1.338 53.251 52.037 -0.206 0.000 0.750 58 A CB -1.694 17.334 19.000 0.045 0.000 1.099 58 A HN 2.102 nan 8.150 nan 0.000 0.391 59 G N -2.024 106.294 108.800 -0.803 0.000 2.143 59 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.249 59 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.249 59 G C 0.032 174.838 174.900 -0.157 0.000 0.981 59 G CA 0.722 45.584 45.100 -0.397 0.000 0.665 59 G HN 1.264 nan 8.290 nan 0.000 0.528 60 Q N -0.075 119.621 119.800 -0.173 0.000 2.260 60 Q HA 0.355 4.691 4.340 -0.007 0.000 0.238 60 Q C 0.677 176.602 176.000 -0.125 0.000 0.948 60 Q CA -0.424 55.250 55.803 -0.215 0.000 0.895 60 Q CB 0.876 29.323 28.738 -0.485 0.000 1.218 60 Q HN 0.654 nan 8.270 nan 0.000 0.470 61 Q N 0.891 120.601 119.800 -0.150 0.000 2.386 61 Q HA 0.123 4.459 4.340 -0.007 0.000 0.282 61 Q C -1.496 174.502 176.000 -0.003 0.000 1.050 61 Q CA 0.422 56.180 55.803 -0.075 0.000 0.918 61 Q CB 0.424 29.094 28.738 -0.112 0.000 1.266 61 Q HN 0.474 nan 8.270 nan 0.000 0.423 62 F N 2.940 122.839 119.950 -0.084 0.000 2.588 62 F HA 0.568 5.092 4.527 -0.005 0.000 0.314 62 F C -1.617 174.129 175.800 -0.090 0.000 1.069 62 F CA -1.056 56.900 58.000 -0.072 0.000 0.931 62 F CB 1.661 40.616 39.000 -0.074 0.000 1.260 62 F HN 0.518 nan 8.300 nan 0.000 0.465 63 L N 5.246 126.311 121.223 -0.264 0.000 2.439 63 L HA 0.579 4.915 4.340 -0.007 0.000 0.270 63 L C -1.207 175.643 176.870 -0.033 0.000 0.972 63 L CA -0.328 54.427 54.840 -0.142 0.000 0.836 63 L CB 1.755 43.676 42.059 -0.231 0.000 1.255 63 L HN 0.409 nan 8.230 nan 0.000 0.404 64 I N 4.129 124.737 120.570 0.064 0.000 2.433 64 I HA 0.563 4.729 4.170 -0.007 0.000 0.292 64 I C -0.782 175.352 176.117 0.029 0.000 1.001 64 I CA -0.430 60.939 61.300 0.116 0.000 1.119 64 I CB 1.752 39.837 38.000 0.143 0.000 1.289 64 I HN 0.629 nan 8.210 nan 0.000 0.438 65 Q N 4.658 124.485 119.800 0.046 0.000 2.320 65 Q HA 0.373 4.709 4.340 -0.007 0.000 0.272 65 Q C -1.357 174.660 176.000 0.028 0.000 1.023 65 Q CA -0.970 54.840 55.803 0.012 0.000 0.855 65 Q CB 2.190 30.916 28.738 -0.021 0.000 1.367 65 Q HN 0.591 nan 8.270 nan 0.000 0.406 66 D N 0.274 120.684 120.400 0.017 0.000 2.746 66 D HA -0.137 4.499 4.640 -0.007 0.000 0.236 66 D C -0.961 175.354 176.300 0.025 0.000 1.129 66 D CA 0.691 54.700 54.000 0.016 0.000 0.691 66 D CB -1.543 39.262 40.800 0.009 0.000 1.077 66 D HN 0.584 nan 8.370 nan 0.000 0.432 67 C N 0.975 120.294 119.300 0.031 0.000 2.351 67 C HA 0.560 5.016 4.460 -0.007 0.000 0.326 67 C C 0.691 175.692 174.990 0.019 0.000 1.272 67 C CA -0.616 58.417 59.018 0.026 0.000 1.650 67 C CB 1.863 29.623 27.740 0.033 0.000 2.257 67 C HN 0.263 nan 8.230 nan 0.000 0.505 68 E N 2.093 122.298 120.200 0.009 0.000 2.238 68 E HA 0.245 4.591 4.350 -0.007 0.000 0.267 68 E C -0.289 176.312 176.600 0.002 0.000 0.887 68 E CA -0.372 56.033 56.400 0.009 0.000 0.769 68 E CB 0.738 30.443 29.700 0.008 0.000 1.187 68 E HN 0.746 nan 8.360 nan 0.000 0.416 69 N N 1.218 119.921 118.700 0.005 0.000 2.701 69 N HA -0.208 4.528 4.740 -0.007 0.000 0.250 69 N C -0.877 174.628 175.510 -0.007 0.000 1.046 69 N CA 0.782 53.834 53.050 0.003 0.000 0.733 69 N CB -1.866 36.623 38.487 0.003 0.000 0.973 69 N HN 0.288 nan 8.380 nan 0.000 0.541 70 C N 0.549 119.839 119.300 -0.017 0.000 2.365 70 C HA 0.383 4.839 4.460 -0.007 0.000 0.349 70 C C 0.902 175.860 174.990 -0.054 0.000 1.191 70 C CA -0.723 58.269 59.018 -0.044 0.000 2.114 70 C CB 0.826 28.524 27.740 -0.071 0.000 2.367 70 C HN 0.351 nan 8.230 nan 0.000 0.530 71 N N 1.589 120.253 118.700 -0.060 0.000 2.476 71 N HA 0.613 5.349 4.740 -0.007 0.000 0.257 71 N C -1.333 174.062 175.510 -0.191 0.000 0.970 71 N CA -0.204 52.790 53.050 -0.093 0.000 0.938 71 N CB 0.881 39.434 38.487 0.109 0.000 1.144 71 N HN 0.497 nan 8.380 nan 0.000 0.500 72 I N 2.637 122.978 120.570 -0.382 0.000 2.406 72 I HA 0.310 4.476 4.170 -0.007 0.000 0.290 72 I C -1.124 174.675 176.117 -0.531 0.000 0.999 72 I CA -0.702 60.403 61.300 -0.325 0.000 1.124 72 I CB 0.883 38.784 38.000 -0.165 0.000 1.289 72 I HN 0.423 nan 8.210 nan 0.000 0.441 73 Y N 6.441 126.618 120.300 -0.205 0.000 2.332 73 Y HA 0.464 5.010 4.550 -0.006 0.000 0.326 73 Y C -0.163 175.419 175.900 -0.530 0.000 0.978 73 Y CA -0.796 57.038 58.100 -0.442 0.000 1.205 73 Y CB 1.408 39.456 38.460 -0.687 0.000 1.131 73 Y HN 0.303 nan 8.280 nan 0.000 0.462 74 I N 5.099 125.500 120.570 -0.283 0.000 2.377 74 I HA 0.151 4.316 4.170 -0.007 0.000 0.282 74 I C -0.510 175.591 176.117 -0.026 0.000 1.091 74 I CA -0.217 60.936 61.300 -0.246 0.000 1.207 74 I CB -0.256 37.532 38.000 -0.354 0.000 1.429 74 I HN 0.643 nan 8.210 nan 0.000 0.491 75 F N 3.463 123.519 119.950 0.176 0.000 2.833 75 F HA 0.218 4.741 4.527 -0.006 0.000 0.327 75 F C 0.526 176.465 175.800 0.231 0.000 1.184 75 F CA -0.107 57.994 58.000 0.169 0.000 1.328 75 F CB 0.034 38.899 39.000 -0.224 0.000 1.440 75 F HN 0.428 nan 8.300 nan 0.000 0.569 76 D N -0.871 119.745 120.400 0.360 0.000 2.639 76 D HA 0.081 4.717 4.640 -0.007 0.000 0.271 76 D C -0.905 175.523 176.300 0.213 0.000 1.254 76 D CA -0.662 53.512 54.000 0.290 0.000 0.810 76 D CB 1.163 42.061 40.800 0.164 0.000 1.351 76 D HN 0.143 nan 8.370 nan 0.000 0.427 77 H N -0.299 118.838 119.070 0.112 0.000 2.562 77 H HA 0.694 5.246 4.556 -0.007 0.000 0.352 77 H C -0.854 174.493 175.328 0.031 0.000 1.125 77 H CA -0.233 55.837 56.048 0.036 0.000 1.379 77 H CB 0.625 30.400 29.762 0.022 0.000 1.464 77 H HN 0.042 nan 8.280 nan 0.000 0.563 78 S N 0.574 116.276 115.700 0.003 0.000 2.600 78 S HA 0.542 5.008 4.470 -0.007 0.000 0.300 78 S C 1.019 175.621 174.600 0.003 0.000 1.087 78 S CA -0.253 57.930 58.200 -0.028 0.000 0.965 78 S CB 1.923 65.119 63.200 -0.007 0.000 1.089 78 S HN 0.862 nan 8.310 nan 0.000 0.496 79 A N 1.181 123.993 122.820 -0.012 0.000 1.898 79 A HA 0.362 4.678 4.320 -0.007 0.000 0.214 79 A C 1.088 178.670 177.584 -0.003 0.000 1.183 79 A CA 1.380 53.413 52.037 -0.006 0.000 0.622 79 A CB -0.186 18.794 19.000 -0.033 0.000 0.824 79 A HN 0.745 nan 8.150 nan 0.000 0.444 80 T N -2.388 112.166 114.554 -0.000 0.000 2.907 80 T HA 0.466 4.812 4.350 -0.007 0.000 0.344 80 T C -2.243 172.468 174.700 0.018 0.000 1.675 80 T CA -0.153 61.950 62.100 0.006 0.000 1.076 80 T CB 1.121 69.989 68.868 0.001 0.000 1.483 80 T HN 0.455 nan 8.240 nan 0.000 0.487 81 V N 3.618 123.541 119.914 0.014 0.000 2.569 81 V HA 0.678 4.793 4.120 -0.007 0.000 0.301 81 V C 0.216 176.290 176.094 -0.033 0.000 1.044 81 V CA -0.804 61.500 62.300 0.006 0.000 0.874 81 V CB 1.737 33.551 31.823 -0.014 0.000 1.002 81 V HN 1.125 nan 8.190 nan 0.000 0.424 82 T N 2.168 116.694 114.554 -0.048 0.000 2.859 82 T HA 0.864 5.210 4.350 -0.007 0.000 0.281 82 T C -0.755 173.839 174.700 -0.176 0.000 1.005 82 T CA -0.553 61.489 62.100 -0.098 0.000 1.025 82 T CB 1.655 70.470 68.868 -0.089 0.000 0.977 82 T HN 0.299 nan 8.240 nan 0.000 0.458 83 I N 2.564 122.956 120.570 -0.298 0.000 2.411 83 I HA 0.370 4.535 4.170 -0.007 0.000 0.284 83 I C -0.521 175.499 176.117 -0.163 0.000 1.012 83 I CA -0.421 60.716 61.300 -0.272 0.000 1.119 83 I CB 1.657 39.339 38.000 -0.531 0.000 1.261 83 I HN 0.640 nan 8.210 nan 0.000 0.448 84 D N 6.266 126.608 120.400 -0.096 0.000 2.391 84 D HA 0.210 4.846 4.640 -0.007 0.000 0.245 84 D C -0.589 175.695 176.300 -0.027 0.000 1.069 84 D CA -0.161 53.792 54.000 -0.079 0.000 0.831 84 D CB 1.849 42.590 40.800 -0.098 0.000 1.204 84 D HN 0.541 nan 8.370 nan 0.000 0.503 85 D N 1.130 121.522 120.400 -0.013 0.000 2.697 85 D HA -0.171 4.465 4.640 -0.007 0.000 0.238 85 D C -0.459 175.855 176.300 0.022 0.000 1.152 85 D CA 0.692 54.694 54.000 0.004 0.000 0.666 85 D CB -1.112 39.681 40.800 -0.010 0.000 1.037 85 D HN 0.276 nan 8.370 nan 0.000 0.423 86 C N 0.392 119.720 119.300 0.047 0.000 2.376 86 C HA 0.571 5.027 4.460 -0.007 0.000 0.335 86 C C 0.793 175.819 174.990 0.059 0.000 1.229 86 C CA -0.222 58.830 59.018 0.057 0.000 1.867 86 C CB 1.756 29.545 27.740 0.082 0.000 2.319 86 C HN 0.279 nan 8.230 nan 0.000 0.515 87 T N 3.152 117.732 114.554 0.043 0.000 2.812 87 T HA 0.322 4.668 4.350 -0.007 0.000 0.282 87 T C 0.137 174.856 174.700 0.032 0.000 0.990 87 T CA -0.331 61.790 62.100 0.035 0.000 0.960 87 T CB 0.776 69.659 68.868 0.024 0.000 0.948 87 T HN 0.781 nan 8.240 nan 0.000 0.438 88 N N 1.275 119.995 118.700 0.033 0.000 2.688 88 N HA -0.167 4.568 4.740 -0.007 0.000 0.258 88 N C -0.736 174.790 175.510 0.026 0.000 1.016 88 N CA 0.310 53.377 53.050 0.028 0.000 0.747 88 N CB -1.069 37.429 38.487 0.020 0.000 0.895 88 N HN 0.645 nan 8.380 nan 0.000 0.543 89 C N 0.511 119.832 119.300 0.035 0.000 2.399 89 C HA 0.710 5.166 4.460 -0.007 0.000 0.348 89 C C 0.776 175.777 174.990 0.018 0.000 1.183 89 C CA -0.720 58.311 59.018 0.022 0.000 2.023 89 C CB 1.237 28.996 27.740 0.032 0.000 2.361 89 C HN 0.390 nan 8.230 nan 0.000 0.521 90 I N 2.407 122.961 120.570 -0.027 0.000 2.382 90 I HA 0.505 4.671 4.170 -0.007 0.000 0.286 90 I C -0.444 175.555 176.117 -0.196 0.000 1.002 90 I CA 0.312 61.576 61.300 -0.060 0.000 1.135 90 I CB 0.662 38.639 38.000 -0.037 0.000 1.288 90 I HN 0.410 nan 8.210 nan 0.000 0.448 91 I N 6.333 126.822 120.570 -0.134 0.000 2.466 91 I HA 0.392 4.558 4.170 -0.007 0.000 0.289 91 I C -1.127 174.886 176.117 -0.174 0.000 1.026 91 I CA -0.750 60.450 61.300 -0.166 0.000 1.078 91 I CB 1.854 39.864 38.000 0.017 0.000 1.249 91 I HN 0.368 nan 8.210 nan 0.000 0.429 92 F N 7.495 127.173 119.950 -0.454 0.000 2.467 92 F HA 0.649 5.172 4.527 -0.006 0.000 0.336 92 F C -1.399 174.219 175.800 -0.303 0.000 1.123 92 F CA -0.562 57.181 58.000 -0.427 0.000 0.964 92 F CB 1.129 39.782 39.000 -0.580 0.000 1.136 92 F HN 0.223 nan 8.300 nan 0.000 0.447 93 L N 6.842 127.496 121.223 -0.947 0.000 2.319 93 L HA 0.536 4.872 4.340 -0.007 0.000 0.281 93 L C 0.785 177.137 176.870 -0.864 0.000 1.005 93 L CA -0.988 53.459 54.840 -0.654 0.000 0.828 93 L CB 1.249 43.122 42.059 -0.310 0.000 1.227 93 L HN 0.818 nan 8.230 nan 0.000 0.415 94 G N 3.300 111.868 108.800 -0.387 0.000 2.732 94 G HA2 0.199 4.155 3.960 -0.007 0.000 0.244 94 G HA3 0.199 4.155 3.960 -0.007 0.000 0.244 94 G C -2.489 172.305 174.900 -0.177 0.000 1.226 94 G CA -0.829 44.260 45.100 -0.019 0.000 0.860 94 G HN 0.350 nan 8.290 nan 0.000 0.583 95 P HA 0.107 nan 4.420 nan 0.000 0.263 95 P C -0.386 176.809 177.300 -0.175 0.000 1.175 95 P CA 0.058 62.893 63.100 -0.442 0.000 0.761 95 P CB 0.662 31.944 31.700 -0.697 0.000 0.794 96 V N 4.477 124.298 119.914 -0.155 0.000 2.378 96 V HA 0.203 4.319 4.120 -0.007 0.000 0.288 96 V C 1.511 177.583 176.094 -0.036 0.000 1.016 96 V CA -0.381 61.883 62.300 -0.059 0.000 0.840 96 V CB 1.319 33.120 31.823 -0.037 0.000 0.994 96 V HN 0.511 nan 8.190 nan 0.000 0.431 97 K N 3.727 124.127 120.400 0.000 0.000 2.097 97 K HA -0.024 4.292 4.320 -0.007 0.000 0.206 97 K C 1.231 177.833 176.600 0.003 0.000 1.049 97 K CA 1.718 58.011 56.287 0.010 0.000 0.933 97 K CB -0.077 32.445 32.500 0.036 0.000 0.717 97 K HN 0.863 nan 8.250 nan 0.000 0.442 98 G N -0.408 108.393 108.800 0.002 0.000 3.227 98 G HA2 0.215 4.171 3.960 -0.007 0.000 0.171 98 G HA3 0.215 4.171 3.960 -0.007 0.000 0.171 98 G C -0.782 174.119 174.900 0.003 0.000 1.463 98 G CA -0.111 44.988 45.100 -0.002 0.000 1.016 98 G HN 0.369 nan 8.290 nan 0.000 0.594 99 S N -1.347 114.351 115.700 -0.002 0.000 2.608 99 S HA 0.654 5.120 4.470 -0.007 0.000 0.291 99 S C -0.844 173.771 174.600 0.025 0.000 1.146 99 S CA -0.657 57.541 58.200 -0.004 0.000 1.043 99 S CB 1.998 65.160 63.200 -0.062 0.000 1.037 99 S HN 0.415 nan 8.310 nan 0.000 0.520 100 V N 2.799 122.754 119.914 0.069 0.000 2.384 100 V HA 0.447 4.563 4.120 -0.007 0.000 0.287 100 V C -1.086 175.056 176.094 0.080 0.000 1.020 100 V CA -0.585 61.775 62.300 0.100 0.000 0.850 100 V CB 0.861 32.829 31.823 0.241 0.000 0.987 100 V HN 0.929 nan 8.190 nan 0.000 0.436 101 F N 5.268 125.128 119.950 -0.149 0.000 2.445 101 F HA 0.565 5.088 4.527 -0.007 0.000 0.348 101 F C -0.746 174.913 175.800 -0.236 0.000 1.125 101 F CA -0.863 57.043 58.000 -0.157 0.000 0.983 101 F CB 1.094 40.021 39.000 -0.122 0.000 1.198 101 F HN 0.370 nan 8.300 nan 0.000 0.436 102 F N 5.079 125.179 119.950 0.250 0.000 2.405 102 F HA 0.505 5.028 4.527 -0.006 0.000 0.355 102 F C -0.051 175.735 175.800 -0.024 0.000 1.121 102 F CA -0.439 57.602 58.000 0.068 0.000 1.112 102 F CB 1.189 40.219 39.000 0.051 0.000 1.126 102 F HN 0.285 nan 8.300 nan 0.000 0.481 103 R N 3.025 123.520 120.500 -0.008 0.000 2.502 103 R HA 0.316 4.652 4.340 -0.007 0.000 0.300 103 R C -0.783 175.496 176.300 -0.035 0.000 0.984 103 R CA -1.007 55.021 56.100 -0.120 0.000 0.882 103 R CB 1.292 31.359 30.300 -0.388 0.000 1.180 103 R HN 0.638 nan 8.270 nan 0.000 0.444 104 N N 1.133 119.833 118.700 0.000 0.000 2.708 104 N HA -0.157 4.579 4.740 -0.007 0.000 0.255 104 N C -1.165 174.370 175.510 0.041 0.000 1.046 104 N CA 0.713 53.770 53.050 0.010 0.000 0.715 104 N CB -1.078 37.398 38.487 -0.019 0.000 0.895 104 N HN 0.489 nan 8.380 nan 0.000 0.545 105 C N 0.358 119.705 119.300 0.078 0.000 2.561 105 C HA 0.682 5.138 4.460 -0.007 0.000 0.319 105 C C 0.725 175.755 174.990 0.066 0.000 1.198 105 C CA -0.807 58.272 59.018 0.103 0.000 1.665 105 C CB 2.786 30.659 27.740 0.221 0.000 2.258 105 C HN 0.371 nan 8.230 nan 0.000 0.493 106 R N 1.279 121.812 120.500 0.055 0.000 2.604 106 R HA 0.241 4.577 4.340 -0.007 0.000 0.281 106 R C -1.103 175.216 176.300 0.031 0.000 1.020 106 R CA -0.221 55.900 56.100 0.034 0.000 0.899 106 R CB 1.213 31.531 30.300 0.029 0.000 1.205 106 R HN 1.000 nan 8.270 nan 0.000 0.450 107 D N 1.639 122.051 120.400 0.020 0.000 2.697 107 D HA -0.179 4.457 4.640 -0.007 0.000 0.238 107 D C -0.836 175.481 176.300 0.028 0.000 1.152 107 D CA 0.937 54.950 54.000 0.022 0.000 0.666 107 D CB -0.865 39.949 40.800 0.024 0.000 1.037 107 D HN 0.381 nan 8.370 nan 0.000 0.423 108 C N 1.211 120.521 119.300 0.016 0.000 2.376 108 C HA 0.422 4.878 4.460 -0.007 0.000 0.335 108 C C 0.611 175.607 174.990 0.010 0.000 1.229 108 C CA -0.901 58.134 59.018 0.028 0.000 1.867 108 C CB 1.718 29.496 27.740 0.063 0.000 2.319 108 C HN 0.067 nan 8.230 nan 0.000 0.515 109 K N 2.127 122.561 120.400 0.058 0.000 2.274 109 K HA 0.674 4.989 4.320 -0.007 0.000 0.262 109 K C -1.158 175.493 176.600 0.086 0.000 0.961 109 K CA -0.092 56.259 56.287 0.107 0.000 0.833 109 K CB 1.404 34.030 32.500 0.210 0.000 1.102 109 K HN 0.800 nan 8.250 nan 0.000 0.436 110 C N 0.718 120.063 119.300 0.074 0.000 2.888 110 C HA 0.599 5.055 4.460 -0.007 0.000 0.308 110 C C -0.207 174.837 174.990 0.089 0.000 1.213 110 C CA -0.857 58.197 59.018 0.060 0.000 1.461 110 C CB 1.890 29.675 27.740 0.075 0.000 1.934 110 C HN 0.742 nan 8.230 nan 0.000 0.474 111 T N 2.877 117.426 114.554 -0.009 0.000 2.841 111 T HA 0.796 5.142 4.350 -0.007 0.000 0.285 111 T C -0.789 173.746 174.700 -0.274 0.000 0.991 111 T CA -0.341 61.711 62.100 -0.080 0.000 0.966 111 T CB 1.047 69.810 68.868 -0.176 0.000 0.962 111 T HN 0.832 nan 8.240 nan 0.000 0.438 112 L N 0.648 121.855 121.223 -0.026 0.000 2.582 112 L HA 1.049 5.385 4.340 -0.007 0.000 0.257 112 L C -1.357 175.648 176.870 0.225 0.000 0.974 112 L CA -1.189 53.632 54.840 -0.031 0.000 0.851 112 L CB 1.487 43.534 42.059 -0.020 0.000 1.424 112 L HN 0.641 nan 8.230 nan 0.000 0.412 113 A N 0.973 123.800 122.820 0.012 0.000 2.365 113 A HA 1.010 5.326 4.320 -0.007 0.000 0.318 113 A C -0.375 177.138 177.584 -0.118 0.000 1.091 113 A CA 0.031 51.996 52.037 -0.118 0.000 0.763 113 A CB 1.265 19.991 19.000 -0.457 0.000 1.248 113 A HN 1.930 nan 8.150 nan 0.000 0.442 114 C N 0.215 119.490 119.300 -0.040 0.000 3.312 114 C HA 0.566 5.022 4.460 -0.007 0.000 0.332 114 C C 0.766 175.773 174.990 0.027 0.000 1.340 114 C CA -0.419 58.599 59.018 0.000 0.000 1.265 114 C CB 1.307 29.098 27.740 0.085 0.000 1.563 114 C HN 0.939 nan 8.230 nan 0.000 0.471 115 Q N 0.401 120.214 119.800 0.022 0.000 2.096 115 Q HA 0.090 4.426 4.340 -0.007 0.000 0.197 115 Q C 0.337 176.359 176.000 0.037 0.000 0.964 115 Q CA 1.667 57.484 55.803 0.023 0.000 0.838 115 Q CB 0.215 28.958 28.738 0.009 0.000 0.906 115 Q HN 0.862 nan 8.270 nan 0.000 0.444 116 Q N -0.661 119.167 119.800 0.046 0.000 2.394 116 Q HA 0.398 4.734 4.340 -0.007 0.000 0.273 116 Q C -1.701 174.384 176.000 0.141 0.000 1.089 116 Q CA -0.593 55.241 55.803 0.052 0.000 0.812 116 Q CB 2.133 30.854 28.738 -0.028 0.000 1.353 116 Q HN 0.085 nan 8.270 nan 0.000 0.438 117 F N 1.913 121.859 119.950 -0.007 0.000 2.507 117 F HA 0.540 5.063 4.527 -0.006 0.000 0.328 117 F C -1.159 174.643 175.800 0.004 0.000 1.136 117 F CA -0.429 57.602 58.000 0.051 0.000 0.930 117 F CB 1.110 40.190 39.000 0.134 0.000 1.166 117 F HN 0.387 nan 8.300 nan 0.000 0.436 118 R N 4.767 124.868 120.500 -0.665 0.000 2.628 118 R HA 0.803 5.139 4.340 -0.007 0.000 0.288 118 R C -1.830 174.197 176.300 -0.455 0.000 0.980 118 R CA -1.157 54.558 56.100 -0.642 0.000 0.891 118 R CB 2.599 32.266 30.300 -1.056 0.000 1.188 118 R HN 0.447 nan 8.270 nan 0.000 0.450 119 V N 2.615 122.413 119.914 -0.194 0.000 2.686 119 V HA 0.553 4.669 4.120 -0.007 0.000 0.306 119 V C -0.618 175.583 176.094 0.178 0.000 1.065 119 V CA -0.743 61.586 62.300 0.049 0.000 0.894 119 V CB 2.142 33.949 31.823 -0.027 0.000 1.004 119 V HN 0.659 nan 8.190 nan 0.000 0.424 120 R N 2.556 123.191 120.500 0.226 0.000 2.651 120 R HA 0.431 4.767 4.340 -0.007 0.000 0.278 120 R C -1.039 175.305 176.300 0.075 0.000 1.010 120 R CA -0.511 55.675 56.100 0.144 0.000 0.896 120 R CB 1.531 31.926 30.300 0.159 0.000 1.211 120 R HN 0.797 nan 8.270 nan 0.000 0.456 121 D N 1.195 121.630 120.400 0.059 0.000 2.686 121 D HA -0.192 4.444 4.640 -0.007 0.000 0.235 121 D C -0.998 175.329 176.300 0.046 0.000 1.160 121 D CA 0.915 54.939 54.000 0.040 0.000 0.645 121 D CB -1.165 39.643 40.800 0.013 0.000 1.039 121 D HN 0.334 nan 8.370 nan 0.000 0.423 122 C N 0.280 119.617 119.300 0.061 0.000 2.561 122 C HA 0.654 5.110 4.460 -0.007 0.000 0.319 122 C C 0.803 175.821 174.990 0.047 0.000 1.198 122 C CA -0.813 58.238 59.018 0.056 0.000 1.665 122 C CB 2.424 30.202 27.740 0.062 0.000 2.258 122 C HN 0.205 nan 8.230 nan 0.000 0.493 123 R N 0.925 121.445 120.500 0.034 0.000 2.740 123 R HA 0.391 4.727 4.340 -0.007 0.000 0.282 123 R C -0.561 175.747 176.300 0.013 0.000 0.969 123 R CA -0.717 55.401 56.100 0.029 0.000 0.918 123 R CB 1.166 31.483 30.300 0.028 0.000 1.175 123 R HN 0.816 nan 8.270 nan 0.000 0.464 124 K N 2.049 122.456 120.400 0.012 0.000 3.451 124 K HA -0.177 4.139 4.320 -0.007 0.000 0.273 124 K C -1.058 175.526 176.600 -0.026 0.000 0.944 124 K CA 0.363 56.651 56.287 0.002 0.000 0.734 124 K CB -0.806 31.703 32.500 0.015 0.000 1.437 124 K HN 0.433 nan 8.250 nan 0.000 0.454 125 L N 1.670 122.848 121.223 -0.075 0.000 2.307 125 L HA 0.330 4.666 4.340 -0.007 0.000 0.282 125 L C 0.215 176.964 176.870 -0.203 0.000 1.051 125 L CA -0.475 54.268 54.840 -0.160 0.000 0.804 125 L CB 1.523 43.424 42.059 -0.262 0.000 1.197 125 L HN 0.247 nan 8.230 nan 0.000 0.431 126 E N 2.363 122.456 120.200 -0.179 0.000 2.155 126 E HA 0.475 4.821 4.350 -0.007 0.000 0.264 126 E C -1.316 175.102 176.600 -0.304 0.000 0.886 126 E CA -0.386 55.877 56.400 -0.229 0.000 0.752 126 E CB 2.480 32.156 29.700 -0.039 0.000 1.133 126 E HN 0.208 nan 8.360 nan 0.000 0.414 127 V N 4.224 123.837 119.914 -0.503 0.000 2.531 127 V HA 0.367 4.483 4.120 -0.007 0.000 0.301 127 V C -0.961 174.841 176.094 -0.487 0.000 1.034 127 V CA -0.768 61.266 62.300 -0.443 0.000 0.865 127 V CB 1.010 32.463 31.823 -0.615 0.000 0.995 127 V HN 0.607 nan 8.190 nan 0.000 0.424 128 F N 5.616 125.453 119.950 -0.188 0.000 2.335 128 F HA 0.577 5.100 4.527 -0.007 0.000 0.365 128 F C -0.133 175.639 175.800 -0.047 0.000 1.122 128 F CA -0.312 57.599 58.000 -0.150 0.000 1.151 128 F CB 1.272 40.179 39.000 -0.155 0.000 1.282 128 F HN 0.299 nan 8.300 nan 0.000 0.513 129 L N 4.573 125.864 121.223 0.114 0.000 2.329 129 L HA 0.647 4.983 4.340 -0.007 0.000 0.279 129 L C -1.149 175.874 176.870 0.255 0.000 1.014 129 L CA -0.601 54.331 54.840 0.154 0.000 0.814 129 L CB 1.637 43.722 42.059 0.042 0.000 1.257 129 L HN 0.666 nan 8.230 nan 0.000 0.424 130 C N 4.974 124.418 119.300 0.240 0.000 2.340 130 C HA 0.767 5.223 4.460 -0.007 0.000 0.323 130 C C -0.652 174.390 174.990 0.086 0.000 1.260 130 C CA -0.707 58.386 59.018 0.125 0.000 1.464 130 C CB -0.174 27.527 27.740 -0.065 0.000 2.156 130 C HN 0.952 nan 8.230 nan 0.000 0.476 131 C N 5.575 124.937 119.300 0.103 0.000 2.551 131 C HA 0.670 5.126 4.460 -0.007 0.000 0.332 131 C C 1.345 176.373 174.990 0.063 0.000 1.139 131 C CA 0.286 59.355 59.018 0.084 0.000 1.328 131 C CB 0.757 28.553 27.740 0.094 0.000 1.903 131 C HN 1.137 nan 8.230 nan 0.000 0.459 132 A N 3.977 126.827 122.820 0.049 0.000 1.940 132 A HA 0.094 4.410 4.320 -0.007 0.000 0.219 132 A C 1.245 178.835 177.584 0.009 0.000 1.176 132 A CA 2.406 54.462 52.037 0.032 0.000 0.631 132 A CB -0.664 18.353 19.000 0.029 0.000 0.814 132 A HN 1.212 nan 8.150 nan 0.000 0.446 133 T N -3.879 110.680 114.554 0.009 0.000 2.768 133 T HA 0.478 4.823 4.350 -0.007 0.000 0.268 133 T C -0.155 174.527 174.700 -0.029 0.000 0.969 133 T CA -0.600 61.490 62.100 -0.017 0.000 1.008 133 T CB 0.690 69.548 68.868 -0.016 0.000 1.371 133 T HN 0.222 nan 8.240 nan 0.000 0.587 134 Q N 1.853 121.622 119.800 -0.053 0.000 2.286 134 Q HA 0.268 4.604 4.340 -0.007 0.000 0.267 134 Q C -2.389 173.591 176.000 -0.033 0.000 1.028 134 Q CA -1.761 53.993 55.803 -0.082 0.000 0.901 134 Q CB 0.161 28.835 28.738 -0.106 0.000 1.183 134 Q HN 0.318 nan 8.270 nan 0.000 0.392 135 P HA 0.093 nan 4.420 nan 0.000 0.271 135 P C -1.083 176.217 177.300 0.000 0.000 1.216 135 P CA 0.013 63.165 63.100 0.087 0.000 0.776 135 P CB 0.604 32.272 31.700 -0.053 0.000 0.881 136 I N 3.697 124.328 120.570 0.102 0.000 2.466 136 I HA 0.408 4.574 4.170 -0.007 0.000 0.289 136 I C -0.235 175.932 176.117 0.084 0.000 1.026 136 I CA -0.669 60.691 61.300 0.100 0.000 1.078 136 I CB 1.297 39.384 38.000 0.146 0.000 1.249 136 I HN 0.262 nan 8.210 nan 0.000 0.429 137 I N 2.919 123.562 120.570 0.122 0.000 2.646 137 I HA 0.760 4.926 4.170 -0.007 0.000 0.299 137 I C -0.961 175.278 176.117 0.203 0.000 1.036 137 I CA -0.439 60.947 61.300 0.143 0.000 1.074 137 I CB 2.117 40.219 38.000 0.170 0.000 1.258 137 I HN 0.591 nan 8.210 nan 0.000 0.430 138 E N 3.401 123.695 120.200 0.155 0.000 2.308 138 E HA 0.342 4.688 4.350 -0.007 0.000 0.275 138 E C -0.655 176.014 176.600 0.115 0.000 0.890 138 E CA -0.690 55.797 56.400 0.146 0.000 0.754 138 E CB 2.021 31.761 29.700 0.066 0.000 1.207 138 E HN 0.873 nan 8.360 nan 0.000 0.426 139 S N 1.132 116.897 115.700 0.108 0.000 3.559 139 S HA -0.158 4.308 4.470 -0.007 0.000 0.369 139 S C -0.510 174.139 174.600 0.083 0.000 0.987 139 S CA 1.167 59.417 58.200 0.083 0.000 1.187 139 S CB -1.243 61.993 63.200 0.061 0.000 0.914 139 S HN 0.456 nan 8.310 nan 0.000 0.480 140 S N 0.277 116.038 115.700 0.103 0.000 2.595 140 S HA 0.865 5.331 4.470 -0.007 0.000 0.281 140 S C -0.341 174.328 174.600 0.115 0.000 1.117 140 S CA -0.300 57.962 58.200 0.104 0.000 0.873 140 S CB 2.378 65.650 63.200 0.119 0.000 1.108 140 S HN 0.703 nan 8.310 nan 0.000 0.477 141 S N 1.210 116.969 115.700 0.098 0.000 2.556 141 S HA 0.629 5.095 4.470 -0.007 0.000 0.271 141 S C -0.716 173.934 174.600 0.084 0.000 1.135 141 S CA -0.986 57.271 58.200 0.095 0.000 0.858 141 S CB 1.041 64.279 63.200 0.065 0.000 1.114 141 S HN 0.708 nan 8.310 nan 0.000 0.468 142 N N 0.746 119.497 118.700 0.085 0.000 2.667 142 N HA -0.112 4.624 4.740 -0.007 0.000 0.263 142 N C -1.059 174.490 175.510 0.065 0.000 1.038 142 N CA 0.662 53.752 53.050 0.067 0.000 0.749 142 N CB -0.828 37.683 38.487 0.039 0.000 0.892 142 N HN 0.633 nan 8.380 nan 0.000 0.546 143 I N 1.042 121.690 120.570 0.130 0.000 2.339 143 I HA 0.292 4.458 4.170 -0.007 0.000 0.290 143 I C 0.574 176.725 176.117 0.057 0.000 0.994 143 I CA -0.191 61.139 61.300 0.049 0.000 1.191 143 I CB 1.537 39.612 38.000 0.124 0.000 1.343 143 I HN -0.057 nan 8.210 nan 0.000 0.458 144 K N 5.745 126.037 120.400 -0.181 0.000 2.270 144 K HA 0.685 5.001 4.320 -0.007 0.000 0.255 144 K C -1.361 175.010 176.600 -0.381 0.000 0.936 144 K CA -0.437 55.788 56.287 -0.104 0.000 0.809 144 K CB 2.253 34.710 32.500 -0.071 0.000 1.131 144 K HN 0.230 nan 8.250 nan 0.000 0.427 145 F N 0.228 120.179 119.950 0.001 0.000 2.532 145 F HA 0.651 5.174 4.527 -0.007 0.000 0.321 145 F C 0.669 176.451 175.800 -0.030 0.000 1.089 145 F CA -0.550 57.446 58.000 -0.006 0.000 0.926 145 F CB 2.486 41.599 39.000 0.187 0.000 1.168 145 F HN 0.589 nan 8.300 nan 0.000 0.459 146 G N -0.032 108.661 108.800 -0.179 0.000 2.695 146 G HA2 0.433 4.389 3.960 -0.007 0.000 0.290 146 G HA3 0.433 4.389 3.960 -0.007 0.000 0.290 146 G C -1.945 172.446 174.900 -0.848 0.000 1.410 146 G CA -0.847 43.878 45.100 -0.625 0.000 0.844 146 G HN 0.853 nan 8.290 nan 0.000 0.478 147 C N 1.051 119.592 119.300 -1.265 0.000 2.585 147 C HA 0.549 5.005 4.460 -0.007 0.000 0.406 147 C C 0.916 175.832 174.990 -0.123 0.000 1.312 147 C CA -0.932 57.452 59.018 -1.056 0.000 1.924 147 C CB -1.434 25.675 27.740 -1.053 0.000 2.578 147 C HN 0.574 nan 8.230 nan 0.000 0.580 148 F N 5.094 124.984 119.950 -0.100 0.000 2.579 148 F HA 0.108 4.631 4.527 -0.007 0.000 0.397 148 F C 0.553 176.428 175.800 0.124 0.000 1.027 148 F CA 1.043 59.113 58.000 0.116 0.000 1.217 148 F CB 0.308 39.385 39.000 0.129 0.000 0.986 148 F HN 0.722 nan 8.300 nan 0.000 0.551 149 Q N 8.144 127.913 119.800 -0.051 0.000 2.786 149 Q HA 0.202 4.537 4.340 -0.007 0.000 0.240 149 Q C -1.817 174.203 176.000 0.033 0.000 0.928 149 Q CA -0.508 55.318 55.803 0.039 0.000 0.721 149 Q CB 0.829 29.541 28.738 -0.043 0.000 1.318 149 Q HN 0.838 nan 8.270 nan 0.000 0.474 150 W N 3.591 124.840 121.300 -0.085 0.000 3.275 150 W HA 0.383 5.040 4.660 -0.006 0.000 0.306 150 W C -2.372 174.312 176.519 0.275 0.000 1.259 150 W CA -0.505 56.846 57.345 0.009 0.000 1.194 150 W CB 1.946 31.337 29.460 -0.115 0.000 1.375 150 W HN 0.566 nan 8.180 nan 0.000 0.564 151 Y N 4.974 125.285 120.300 0.019 0.000 2.513 151 Y HA 0.564 5.110 4.550 -0.007 0.000 0.340 151 Y C -1.671 174.265 175.900 0.060 0.000 1.055 151 Y CA -0.818 57.307 58.100 0.042 0.000 1.020 151 Y CB 1.329 39.758 38.460 -0.052 0.000 1.301 151 Y HN 0.327 nan 8.280 nan 0.000 0.453 152 Y N 2.873 122.625 120.300 -0.913 0.000 2.638 152 Y HA 0.595 5.141 4.550 -0.007 0.000 0.335 152 Y C -2.736 172.520 175.900 -1.072 0.000 1.155 152 Y CA -2.894 54.638 58.100 -0.946 0.000 1.046 152 Y CB 1.109 39.300 38.460 -0.448 0.000 1.303 152 Y HN 0.264 nan 8.280 nan 0.000 0.460 153 P HA -0.102 nan 4.420 nan 0.000 0.218 153 P C 0.375 177.538 177.300 -0.228 0.000 1.148 153 P CA 1.959 64.905 63.100 -0.256 0.000 0.822 153 P CB 0.322 31.991 31.700 -0.052 0.000 0.784 154 E N -1.469 118.703 120.200 -0.046 0.000 2.435 154 E HA -0.021 4.325 4.350 -0.007 0.000 0.195 154 E C 1.643 178.239 176.600 -0.007 0.000 1.029 154 E CA 0.063 56.497 56.400 0.057 0.000 0.865 154 E CB -0.808 29.052 29.700 0.266 0.000 0.833 154 E HN 0.100 nan 8.360 nan 0.000 0.510 155 L N 0.776 121.810 121.223 -0.314 0.000 2.056 155 L HA -0.052 4.284 4.340 -0.007 0.000 0.207 155 L C 2.067 178.964 176.870 0.044 0.000 1.078 155 L CA 1.894 56.534 54.840 -0.333 0.000 0.749 155 L CB -0.837 40.706 42.059 -0.861 0.000 0.901 155 L HN 0.124 nan 8.230 nan 0.000 0.433 156 A N -0.681 122.085 122.820 -0.090 0.000 1.892 156 A HA -0.263 4.052 4.320 -0.007 0.000 0.218 156 A C 2.302 179.992 177.584 0.178 0.000 1.188 156 A CA 2.169 54.193 52.037 -0.021 0.000 0.631 156 A CB -1.273 17.633 19.000 -0.157 0.000 0.822 156 A HN 0.537 nan 8.150 nan 0.000 0.447 157 F N -0.442 119.548 119.950 0.067 0.000 2.216 157 F HA -0.221 4.302 4.527 -0.007 0.000 0.300 157 F C 2.831 178.646 175.800 0.025 0.000 1.085 157 F CA 1.068 59.097 58.000 0.049 0.000 1.326 157 F CB -0.162 38.866 39.000 0.046 0.000 1.027 157 F HN 0.342 nan 8.300 nan 0.000 0.497 158 Q N -0.141 119.811 119.800 0.253 0.000 2.046 158 Q HA -0.173 4.163 4.340 -0.007 0.000 0.200 158 Q C 2.025 178.039 176.000 0.023 0.000 0.975 158 Q CA 1.524 57.396 55.803 0.115 0.000 0.836 158 Q CB -0.304 28.561 28.738 0.213 0.000 0.896 158 Q HN 0.340 nan 8.270 nan 0.000 0.428 159 F N 1.386 121.338 119.950 0.003 0.000 2.120 159 F HA -0.274 4.249 4.527 -0.006 0.000 0.300 159 F C 2.418 178.202 175.800 -0.027 0.000 1.095 159 F CA 1.492 59.473 58.000 -0.031 0.000 1.249 159 F CB -0.111 38.850 39.000 -0.065 0.000 0.995 159 F HN -0.003 nan 8.300 nan 0.000 0.480 160 K N 0.199 120.716 120.400 0.194 0.000 2.057 160 K HA -0.180 4.136 4.320 -0.007 0.000 0.206 160 K C 1.530 178.124 176.600 -0.009 0.000 1.050 160 K CA 1.804 58.153 56.287 0.103 0.000 0.935 160 K CB -0.252 32.326 32.500 0.129 0.000 0.715 160 K HN 0.148 nan 8.250 nan 0.000 0.439 161 D N 0.164 120.489 120.400 -0.126 0.000 2.264 161 D HA -0.082 4.554 4.640 -0.007 0.000 0.208 161 D C 1.405 177.565 176.300 -0.234 0.000 0.966 161 D CA 0.867 54.676 54.000 -0.317 0.000 0.864 161 D CB 0.123 40.425 40.800 -0.831 0.000 0.933 161 D HN 0.307 nan 8.370 nan 0.000 0.499 162 A N -0.083 122.653 122.820 -0.139 0.000 2.208 162 A HA 0.366 4.682 4.320 -0.007 0.000 0.209 162 A C 1.772 179.355 177.584 -0.002 0.000 1.161 162 A CA 0.951 52.975 52.037 -0.021 0.000 0.782 162 A CB -0.240 18.721 19.000 -0.064 0.000 0.816 162 A HN 0.207 nan 8.150 nan 0.000 0.477 163 G N -0.824 107.979 108.800 0.007 0.000 2.198 163 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.260 163 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.260 163 G C -0.043 174.889 174.900 0.053 0.000 1.025 163 G CA 0.544 45.663 45.100 0.032 0.000 0.769 163 G HN 0.483 nan 8.290 nan 0.000 0.507 164 L N 0.945 122.215 121.223 0.078 0.000 2.282 164 L HA 0.578 4.913 4.340 -0.007 0.000 0.288 164 L C 0.875 177.865 176.870 0.201 0.000 1.033 164 L CA -0.565 54.350 54.840 0.124 0.000 0.807 164 L CB 1.921 44.036 42.059 0.093 0.000 1.209 164 L HN 0.216 nan 8.230 nan 0.000 0.423 165 S N 3.224 119.006 115.700 0.136 0.000 2.499 165 S HA 0.210 4.676 4.470 -0.007 0.000 0.275 165 S C 1.258 175.865 174.600 0.010 0.000 1.257 165 S CA -0.786 57.476 58.200 0.104 0.000 1.050 165 S CB 0.585 63.869 63.200 0.139 0.000 0.937 165 S HN 0.571 nan 8.310 nan 0.000 0.490 166 I N 2.191 122.625 120.570 -0.228 0.000 2.700 166 I HA 0.023 4.189 4.170 -0.007 0.000 0.261 166 I C 0.894 176.718 176.117 -0.487 0.000 1.219 166 I CA 1.374 62.352 61.300 -0.537 0.000 1.463 166 I CB -0.415 37.054 38.000 -0.885 0.000 1.092 166 I HN 0.579 nan 8.210 nan 0.000 0.452 167 F N 0.953 120.880 119.950 -0.037 0.000 2.754 167 F HA 0.210 4.733 4.527 -0.007 0.000 0.297 167 F C 0.621 176.425 175.800 0.007 0.000 1.122 167 F CA -0.189 57.802 58.000 -0.015 0.000 1.400 167 F CB -0.187 38.804 39.000 -0.015 0.000 1.117 167 F HN 0.051 nan 8.300 nan 0.000 0.587 168 N N 1.722 120.509 118.700 0.145 0.000 2.801 168 N HA 0.066 4.802 4.740 -0.007 0.000 0.235 168 N C -1.056 174.497 175.510 0.071 0.000 1.069 168 N CA 0.024 53.132 53.050 0.097 0.000 0.946 168 N CB 0.059 38.596 38.487 0.083 0.000 1.212 168 N HN 0.233 nan 8.380 nan 0.000 0.509 169 N N 0.847 119.596 118.700 0.083 0.000 2.540 169 N HA 0.158 4.894 4.740 -0.007 0.000 0.275 169 N C -1.213 174.369 175.510 0.120 0.000 1.053 169 N CA -0.382 52.740 53.050 0.120 0.000 0.876 169 N CB 0.992 39.578 38.487 0.165 0.000 1.284 169 N HN 0.123 nan 8.380 nan 0.000 0.518 170 T N 1.635 116.217 114.554 0.047 0.000 3.042 170 T HA 0.238 4.584 4.350 -0.007 0.000 0.356 170 T C 1.119 175.784 174.700 -0.057 0.000 1.233 170 T CA -0.902 61.154 62.100 -0.073 0.000 1.038 170 T CB -0.196 68.591 68.868 -0.135 0.000 1.089 170 T HN 0.673 nan 8.240 nan 0.000 0.531 171 W N 2.377 123.625 121.300 -0.085 0.000 3.013 171 W HA 0.187 4.843 4.660 -0.007 0.000 0.280 171 W C 0.605 177.008 176.519 -0.194 0.000 1.249 171 W CA 0.083 57.367 57.345 -0.102 0.000 1.577 171 W CB -0.684 28.774 29.460 -0.004 0.000 1.057 171 W HN 0.682 nan 8.180 nan 0.000 0.613 172 S N 0.128 115.205 115.700 -1.039 0.000 2.554 172 S HA 0.064 4.530 4.470 -0.007 0.000 0.226 172 S C 0.537 174.756 174.600 -0.635 0.000 0.980 172 S CA -0.146 57.415 58.200 -1.065 0.000 0.939 172 S CB -0.668 61.535 63.200 -1.662 0.000 0.832 172 S HN 0.068 nan 8.310 nan 0.000 0.486 173 N N 1.776 120.129 118.700 -0.579 0.000 2.451 173 N HA 0.246 4.982 4.740 -0.007 0.000 0.264 173 N C -0.693 174.519 175.510 -0.497 0.000 1.167 173 N CA -0.589 52.198 53.050 -0.437 0.000 0.898 173 N CB -0.388 37.898 38.487 -0.335 0.000 1.176 173 N HN 0.244 nan 8.380 nan 0.000 0.507 174 I N 1.209 121.275 120.570 -0.840 0.000 2.648 174 I HA 0.018 4.184 4.170 -0.007 0.000 0.284 174 I C 0.818 176.499 176.117 -0.727 0.000 1.153 174 I CA -0.060 60.613 61.300 -1.045 0.000 1.426 174 I CB -0.228 36.577 38.000 -1.992 0.000 1.381 174 I HN 0.232 nan 8.210 nan 0.000 0.571 175 H N 5.210 123.963 119.070 -0.529 0.000 2.459 175 H HA 0.280 4.832 4.556 -0.007 0.000 0.332 175 H C -1.224 173.910 175.328 -0.323 0.000 1.094 175 H CA -0.576 55.231 56.048 -0.401 0.000 1.224 175 H CB 1.569 31.099 29.762 -0.386 0.000 1.449 175 H HN 0.512 nan 8.280 nan 0.000 0.484 176 D N 4.303 124.280 120.400 -0.705 0.000 2.381 176 D HA 0.066 4.702 4.640 -0.007 0.000 0.235 176 D C 0.150 176.234 176.300 -0.360 0.000 1.068 176 D CA -0.496 53.332 54.000 -0.287 0.000 0.832 176 D CB 0.421 41.212 40.800 -0.016 0.000 1.101 176 D HN 0.401 nan 8.370 nan 0.000 0.515 177 F N 1.115 121.028 119.950 -0.063 0.000 2.456 177 F HA -0.015 4.509 4.527 -0.005 0.000 0.298 177 F C 1.810 177.621 175.800 0.020 0.000 1.104 177 F CA 0.812 58.832 58.000 0.033 0.000 1.435 177 F CB 0.300 39.348 39.000 0.081 0.000 1.078 177 F HN 0.340 nan 8.300 nan 0.000 0.546 178 T N -1.060 113.597 114.554 0.171 0.000 3.444 178 T HA 0.332 4.678 4.350 -0.007 0.000 0.265 178 T C -2.522 172.224 174.700 0.077 0.000 1.537 178 T CA -1.999 60.171 62.100 0.117 0.000 1.530 178 T CB 0.057 68.996 68.868 0.117 0.000 0.958 178 T HN -0.203 nan 8.240 nan 0.000 0.684 179 P HA 0.351 nan 4.420 nan 0.000 0.271 179 P C -0.638 176.683 177.300 0.036 0.000 1.233 179 P CA -0.380 62.743 63.100 0.039 0.000 0.789 179 P CB 1.090 32.792 31.700 0.004 0.000 0.951 180 V N 0.718 120.649 119.914 0.028 0.000 2.488 180 V HA 0.131 4.247 4.120 -0.007 0.000 0.293 180 V C 0.543 176.640 176.094 0.004 0.000 1.027 180 V CA -0.652 61.660 62.300 0.020 0.000 0.862 180 V CB 1.312 33.150 31.823 0.025 0.000 1.008 180 V HN 0.691 nan 8.190 nan 0.000 0.428 181 S N 3.699 119.400 115.700 0.002 0.000 2.573 181 S HA 0.334 4.800 4.470 -0.007 0.000 0.297 181 S C 1.460 176.053 174.600 -0.011 0.000 1.280 181 S CA 1.529 59.726 58.200 -0.005 0.000 1.061 181 S CB 0.179 63.377 63.200 -0.002 0.000 0.812 181 S HN 2.052 nan 8.310 nan 0.000 0.500 182 G N 3.454 112.242 108.800 -0.020 0.000 2.225 182 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.254 182 G HA3 -0.201 3.755 3.960 -0.007 0.000 0.254 182 G C -0.043 174.837 174.900 -0.033 0.000 0.988 182 G CA 0.624 45.710 45.100 -0.024 0.000 0.625 182 G HN 0.722 nan 8.290 nan 0.000 0.527 183 E N -1.865 118.313 120.200 -0.037 0.000 2.415 183 E HA 0.845 5.191 4.350 -0.007 0.000 0.255 183 E C -1.490 175.064 176.600 -0.077 0.000 0.936 183 E CA -0.981 55.387 56.400 -0.053 0.000 0.876 183 E CB 1.476 31.155 29.700 -0.034 0.000 1.696 183 E HN 0.183 nan 8.360 nan 0.000 0.435 184 L N 1.638 122.800 121.223 -0.101 0.000 2.516 184 L HA 0.349 4.685 4.340 -0.007 0.000 0.267 184 L C -0.490 176.314 176.870 -0.111 0.000 0.957 184 L CA -0.334 54.392 54.840 -0.189 0.000 0.860 184 L CB 1.851 43.710 42.059 -0.334 0.000 1.265 184 L HN 0.424 nan 8.230 nan 0.000 0.403 185 N N 3.387 122.093 118.700 0.010 0.000 2.461 185 N HA 0.069 4.805 4.740 -0.007 0.000 0.188 185 N C -0.967 174.719 175.510 0.294 0.000 1.134 185 N CA 0.385 53.530 53.050 0.158 0.000 0.878 185 N CB 0.359 38.983 38.487 0.229 0.000 0.972 185 N HN 0.593 nan 8.380 nan 0.000 0.456 186 W N -0.291 121.054 121.300 0.075 0.000 3.146 186 W HA 0.512 5.168 4.660 -0.007 0.000 0.319 186 W C -0.894 175.689 176.519 0.107 0.000 1.258 186 W CA -0.944 56.484 57.345 0.138 0.000 1.189 186 W CB 0.175 29.777 29.460 0.236 0.000 1.412 186 W HN -0.135 nan 8.180 nan 0.000 0.567 187 S N 0.586 116.467 115.700 0.301 0.000 2.752 187 S HA 0.795 5.261 4.470 -0.007 0.000 0.284 187 S C -1.398 173.396 174.600 0.325 0.000 1.189 187 S CA -1.112 57.145 58.200 0.095 0.000 0.835 187 S CB 2.064 65.254 63.200 -0.017 0.000 1.192 187 S HN 0.535 nan 8.310 nan 0.000 0.506 188 L N 1.176 122.517 121.223 0.198 0.000 2.322 188 L HA 0.529 4.865 4.340 -0.007 0.000 0.279 188 L C -0.474 176.470 176.870 0.123 0.000 1.036 188 L CA -0.992 53.996 54.840 0.247 0.000 0.807 188 L CB 1.049 43.255 42.059 0.245 0.000 1.226 188 L HN 0.568 nan 8.230 nan 0.000 0.433 189 L N 3.152 124.407 121.223 0.053 0.000 2.461 189 L HA 0.180 4.516 4.340 -0.007 0.000 0.272 189 L C -1.934 174.943 176.870 0.011 0.000 1.197 189 L CA -1.502 53.299 54.840 -0.064 0.000 0.836 189 L CB 0.010 41.868 42.059 -0.335 0.000 1.105 189 L HN 0.342 nan 8.230 nan 0.000 0.477 190 P HA 0.052 nan 4.420 nan 0.000 0.272 190 P C 0.098 177.438 177.300 0.065 0.000 1.223 190 P CA -0.247 62.889 63.100 0.060 0.000 0.784 190 P CB 0.588 32.334 31.700 0.076 0.000 0.923 191 E N 1.019 121.256 120.200 0.062 0.000 2.110 191 E HA -0.219 4.127 4.350 -0.007 0.000 0.193 191 E C 0.919 177.567 176.600 0.079 0.000 0.988 191 E CA 1.564 58.002 56.400 0.063 0.000 0.804 191 E CB -0.232 29.490 29.700 0.037 0.000 0.745 191 E HN 0.668 nan 8.360 nan 0.000 0.458 192 D N 0.396 120.843 120.400 0.079 0.000 2.378 192 D HA -0.001 4.634 4.640 -0.007 0.000 0.227 192 D C 0.183 176.560 176.300 0.129 0.000 1.012 192 D CA 0.202 54.255 54.000 0.088 0.000 0.905 192 D CB 0.022 40.865 40.800 0.072 0.000 0.895 192 D HN 0.026 nan 8.370 nan 0.000 0.532 193 A N 0.813 123.733 122.820 0.167 0.000 2.548 193 A HA 0.325 4.641 4.320 -0.007 0.000 0.247 193 A C 0.285 178.034 177.584 0.275 0.000 1.067 193 A CA -0.386 51.822 52.037 0.284 0.000 0.757 193 A CB 0.330 19.487 19.000 0.261 0.000 0.996 193 A HN 0.439 nan 8.150 nan 0.000 0.504 194 V N 4.712 124.798 119.914 0.286 0.000 2.407 194 V HA 0.315 4.431 4.120 -0.007 0.000 0.278 194 V C 0.995 177.204 176.094 0.192 0.000 1.037 194 V CA -0.102 62.297 62.300 0.165 0.000 0.900 194 V CB 1.138 33.013 31.823 0.088 0.000 0.983 194 V HN 0.732 nan 8.190 nan 0.000 0.459 195 V N 4.916 124.818 119.914 -0.020 0.000 2.392 195 V HA -0.160 3.956 4.120 -0.007 0.000 0.249 195 V C 2.624 178.736 176.094 0.030 0.000 1.059 195 V CA 2.073 64.253 62.300 -0.201 0.000 1.051 195 V CB -0.870 30.717 31.823 -0.394 0.000 0.658 195 V HN 0.995 nan 8.190 nan 0.000 0.455 196 Q N -0.063 119.749 119.800 0.020 0.000 2.152 196 Q HA -0.238 4.098 4.340 -0.007 0.000 0.206 196 Q C 2.041 178.084 176.000 0.072 0.000 0.985 196 Q CA 1.781 57.606 55.803 0.037 0.000 0.863 196 Q CB -0.533 28.201 28.738 -0.007 0.000 0.904 196 Q HN 0.662 nan 8.270 nan 0.000 0.422 197 D N -1.008 119.435 120.400 0.071 0.000 2.219 197 D HA -0.133 4.503 4.640 -0.007 0.000 0.205 197 D C 1.485 177.710 176.300 -0.126 0.000 0.970 197 D CA 1.100 55.065 54.000 -0.059 0.000 0.851 197 D CB -0.077 40.622 40.800 -0.168 0.000 0.943 197 D HN 0.376 nan 8.370 nan 0.000 0.488 198 Y N -0.492 119.882 120.300 0.124 0.000 2.422 198 Y HA 0.185 4.730 4.550 -0.007 0.000 0.291 198 Y C 1.159 177.152 175.900 0.155 0.000 1.144 198 Y CA 0.032 58.232 58.100 0.167 0.000 1.208 198 Y CB 0.474 39.125 38.460 0.318 0.000 1.195 198 Y HN -0.299 nan 8.280 nan 0.000 0.535 199 V N 3.783 123.902 119.914 0.341 0.000 2.266 199 V HA 0.298 4.414 4.120 -0.007 0.000 0.266 199 V C -2.469 173.850 176.094 0.375 0.000 1.036 199 V CA -2.169 60.333 62.300 0.337 0.000 0.828 199 V CB 0.108 32.140 31.823 0.348 0.000 1.081 199 V HN -0.035 nan 8.190 nan 0.000 0.449 200 P HA 0.057 nan 4.420 nan 0.000 0.266 200 P C 0.248 177.722 177.300 0.289 0.000 1.193 200 P CA 0.239 63.467 63.100 0.213 0.000 0.770 200 P CB 1.218 33.015 31.700 0.161 0.000 0.836 201 I N 3.978 124.602 120.570 0.091 0.000 2.692 201 I HA 0.034 4.200 4.170 -0.007 0.000 0.284 201 I C -1.630 174.434 176.117 -0.089 0.000 1.159 201 I CA -1.549 59.740 61.300 -0.019 0.000 1.423 201 I CB -0.030 37.881 38.000 -0.149 0.000 1.380 201 I HN 0.248 nan 8.210 nan 0.000 0.580 202 P HA 0.105 nan 4.420 nan 0.000 0.276 202 P C 0.080 177.285 177.300 -0.157 0.000 1.230 202 P CA -0.228 62.672 63.100 -0.335 0.000 0.776 202 P CB 0.601 31.961 31.700 -0.567 0.000 0.888 203 T N -2.760 111.739 114.554 -0.093 0.000 3.084 203 T HA 0.127 4.473 4.350 -0.007 0.000 0.270 203 T C 0.588 175.261 174.700 -0.044 0.000 1.008 203 T CA -0.202 61.862 62.100 -0.060 0.000 0.900 203 T CB -0.669 68.177 68.868 -0.036 0.000 1.084 203 T HN 0.468 nan 8.240 nan 0.000 0.538 204 T N -0.330 114.197 114.554 -0.044 0.000 2.913 204 T HA 0.355 4.701 4.350 -0.007 0.000 0.287 204 T C 1.106 175.791 174.700 -0.026 0.000 1.008 204 T CA -0.463 61.622 62.100 -0.025 0.000 1.067 204 T CB 1.390 70.249 68.868 -0.014 0.000 0.996 204 T HN 0.237 nan 8.240 nan 0.000 0.513 205 E N 1.113 121.304 120.200 -0.016 0.000 2.045 205 E HA -0.268 4.078 4.350 -0.007 0.000 0.212 205 E C 1.888 178.485 176.600 -0.006 0.000 1.039 205 E CA 1.987 58.380 56.400 -0.012 0.000 0.860 205 E CB -0.250 29.448 29.700 -0.004 0.000 0.776 205 E HN 0.914 nan 8.360 nan 0.000 0.467 206 E N 0.090 120.294 120.200 0.007 0.000 2.196 206 E HA -0.268 4.078 4.350 -0.007 0.000 0.222 206 E C 2.009 178.622 176.600 0.021 0.000 1.072 206 E CA 1.636 58.048 56.400 0.021 0.000 0.902 206 E CB -0.120 29.600 29.700 0.033 0.000 0.780 206 E HN 0.234 nan 8.360 nan 0.000 0.467 207 L N -0.646 120.582 121.223 0.009 0.000 2.554 207 L HA 0.011 4.346 4.340 -0.007 0.000 0.225 207 L C 1.801 178.648 176.870 -0.037 0.000 1.104 207 L CA 0.282 55.139 54.840 0.028 0.000 0.866 207 L CB 0.152 42.216 42.059 0.007 0.000 1.047 207 L HN 0.047 nan 8.230 nan 0.000 0.468 208 K N -0.201 120.157 120.400 -0.070 0.000 2.393 208 K HA 0.225 4.541 4.320 -0.007 0.000 0.193 208 K C 1.752 178.286 176.600 -0.111 0.000 1.026 208 K CA 0.709 56.929 56.287 -0.112 0.000 1.064 208 K CB -0.182 32.258 32.500 -0.100 0.000 0.833 208 K HN 0.002 nan 8.250 nan 0.000 0.521 209 A N 1.153 123.925 122.820 -0.079 0.000 2.093 209 A HA -0.061 4.255 4.320 -0.007 0.000 0.222 209 A C 0.820 178.332 177.584 -0.121 0.000 1.162 209 A CA 0.925 52.919 52.037 -0.072 0.000 0.655 209 A CB -0.506 18.473 19.000 -0.035 0.000 0.805 209 A HN 0.142 nan 8.150 nan 0.000 0.461 210 V N 0.695 120.481 119.914 -0.215 0.000 2.364 210 V HA 0.227 4.343 4.120 -0.007 0.000 0.272 210 V C 0.231 176.083 176.094 -0.404 0.000 1.036 210 V CA -0.432 61.630 62.300 -0.398 0.000 0.880 210 V CB 0.919 32.258 31.823 -0.808 0.000 0.991 210 V HN 0.423 nan 8.190 nan 0.000 0.460 211 R N 3.853 124.194 120.500 -0.266 0.000 2.308 211 R HA 0.478 4.814 4.340 -0.007 0.000 0.325 211 R C -0.667 175.537 176.300 -0.160 0.000 1.161 211 R CA -0.091 55.908 56.100 -0.169 0.000 1.022 211 R CB 0.827 31.086 30.300 -0.068 0.000 1.091 211 R HN 0.555 nan 8.270 nan 0.000 0.497 212 V N 1.349 121.119 119.914 -0.240 0.000 2.732 212 V HA 0.527 4.643 4.120 -0.007 0.000 0.310 212 V C -0.048 175.883 176.094 -0.272 0.000 1.053 212 V CA -0.594 61.522 62.300 -0.307 0.000 0.957 212 V CB 1.970 33.496 31.823 -0.495 0.000 1.018 212 V HN 0.670 nan 8.190 nan 0.000 0.452 213 S N 1.087 116.608 115.700 -0.299 0.000 2.540 213 S HA 0.498 4.964 4.470 -0.007 0.000 0.275 213 S C 0.213 174.563 174.600 -0.417 0.000 1.123 213 S CA 0.162 58.201 58.200 -0.269 0.000 0.907 213 S CB 1.985 65.122 63.200 -0.105 0.000 1.081 213 S HN 1.019 nan 8.310 nan 0.000 0.476 214 T N 0.196 114.515 114.554 -0.391 0.000 3.174 214 T HA 0.345 4.691 4.350 -0.007 0.000 0.269 214 T C -0.168 174.420 174.700 -0.187 0.000 1.017 214 T CA -0.401 61.481 62.100 -0.363 0.000 0.899 214 T CB -0.075 68.556 68.868 -0.396 0.000 1.077 214 T HN 0.539 nan 8.240 nan 0.000 0.552 215 E N 1.367 121.478 120.200 -0.148 0.000 2.344 215 E HA 0.392 4.738 4.350 -0.007 0.000 0.270 215 E C 1.391 177.956 176.600 -0.059 0.000 1.021 215 E CA 0.188 56.531 56.400 -0.094 0.000 0.887 215 E CB 1.351 30.993 29.700 -0.098 0.000 0.997 215 E HN 0.372 nan 8.360 nan 0.000 0.429 216 A N 4.776 127.580 122.820 -0.028 0.000 1.903 216 A HA -0.295 4.021 4.320 -0.007 0.000 0.219 216 A C 1.715 179.302 177.584 0.005 0.000 1.191 216 A CA 2.184 54.226 52.037 0.008 0.000 0.638 216 A CB -0.590 18.427 19.000 0.029 0.000 0.823 216 A HN 0.776 nan 8.150 nan 0.000 0.451 217 N N -0.809 117.880 118.700 -0.018 0.000 2.512 217 N HA -0.108 4.628 4.740 -0.007 0.000 0.183 217 N C 1.324 176.788 175.510 -0.077 0.000 1.073 217 N CA 0.949 53.983 53.050 -0.028 0.000 0.911 217 N CB -0.255 38.214 38.487 -0.030 0.000 0.964 217 N HN 0.588 nan 8.380 nan 0.000 0.447 218 R N -0.168 120.263 120.500 -0.115 0.000 2.437 218 R HA 0.157 4.493 4.340 -0.007 0.000 0.257 218 R C 0.148 176.378 176.300 -0.116 0.000 0.927 218 R CA -0.190 55.763 56.100 -0.244 0.000 1.078 218 R CB 0.440 30.487 30.300 -0.421 0.000 1.161 218 R HN 0.036 nan 8.270 nan 0.000 0.529 219 S N 1.278 116.992 115.700 0.024 0.000 2.546 219 S HA 0.021 4.487 4.470 -0.007 0.000 0.290 219 S C 1.742 176.424 174.600 0.137 0.000 1.290 219 S CA -0.461 57.835 58.200 0.160 0.000 1.069 219 S CB 0.329 63.626 63.200 0.162 0.000 0.846 219 S HN 0.089 nan 8.310 nan 0.000 0.495 220 I N 5.195 125.886 120.570 0.202 0.000 2.226 220 I HA -0.061 4.105 4.170 -0.007 0.000 0.245 220 I C 0.967 176.940 176.117 -0.240 0.000 1.100 220 I CA 0.945 62.223 61.300 -0.037 0.000 1.374 220 I CB -1.095 36.821 38.000 -0.139 0.000 1.057 220 I HN 0.375 nan 8.210 nan 0.000 0.413 221 V N 4.280 124.110 119.914 -0.140 0.000 2.432 221 V HA 0.167 4.283 4.120 -0.007 0.000 0.271 221 V C -1.994 174.077 176.094 -0.038 0.000 1.046 221 V CA -1.367 60.815 62.300 -0.198 0.000 0.945 221 V CB 0.630 32.373 31.823 -0.133 0.000 0.992 221 V HN 0.125 nan 8.190 nan 0.000 0.471 222 P HA 0.177 nan 4.420 nan 0.000 0.271 222 P C -0.515 176.828 177.300 0.071 0.000 1.216 222 P CA -0.306 62.808 63.100 0.024 0.000 0.776 222 P CB 0.688 32.420 31.700 0.053 0.000 0.881 223 I N 2.385 123.013 120.570 0.097 0.000 2.436 223 I HA 0.052 4.218 4.170 -0.007 0.000 0.289 223 I C 1.139 177.346 176.117 0.150 0.000 1.083 223 I CA 0.378 61.734 61.300 0.094 0.000 1.372 223 I CB -0.549 37.504 38.000 0.087 0.000 1.408 223 I HN 0.377 nan 8.210 nan 0.000 0.516 224 S N 6.583 122.398 115.700 0.192 0.000 2.503 224 S HA 0.558 5.024 4.470 -0.007 0.000 0.301 224 S C 0.696 175.589 174.600 0.488 0.000 1.087 224 S CA -0.904 57.486 58.200 0.317 0.000 1.042 224 S CB 2.506 65.910 63.200 0.340 0.000 1.043 224 S HN 0.570 nan 8.310 nan 0.000 0.489 225 R N 1.243 121.965 120.500 0.370 0.000 2.200 225 R HA 0.225 4.561 4.340 -0.007 0.000 0.208 225 R C 1.889 178.354 176.300 0.274 0.000 1.033 225 R CA 0.726 57.047 56.100 0.367 0.000 1.000 225 R CB -0.800 29.603 30.300 0.172 0.000 0.906 225 R HN 1.043 nan 8.270 nan 0.000 0.462 226 G N 1.529 110.409 108.800 0.134 0.000 2.815 226 G HA2 -0.383 3.573 3.960 -0.007 0.000 0.326 226 G HA3 -0.383 3.573 3.960 -0.007 0.000 0.326 226 G C 0.546 175.340 174.900 -0.176 0.000 1.191 226 G CA 0.603 45.592 45.100 -0.186 0.000 0.965 226 G HN 0.400 nan 8.290 nan 0.000 0.564 227 Q N 1.049 120.686 119.800 -0.271 0.000 2.159 227 Q HA 0.216 4.552 4.340 -0.007 0.000 0.217 227 Q C 0.691 176.639 176.000 -0.086 0.000 0.818 227 Q CA -0.326 55.384 55.803 -0.154 0.000 1.008 227 Q CB 0.913 29.546 28.738 -0.176 0.000 1.148 227 Q HN 0.616 nan 8.270 nan 0.000 0.491 228 R N 2.047 122.518 120.500 -0.049 0.000 2.566 228 R HA -0.072 4.264 4.340 -0.007 0.000 0.273 228 R C 0.441 176.735 176.300 -0.010 0.000 0.981 228 R CA 0.257 56.358 56.100 0.003 0.000 1.091 228 R CB 0.120 30.450 30.300 0.050 0.000 0.924 228 R HN 0.244 nan 8.270 nan 0.000 0.411 229 Q N 3.350 123.144 119.800 -0.011 0.000 2.348 229 Q HA -0.117 4.219 4.340 -0.007 0.000 0.331 229 Q C -0.667 175.331 176.000 -0.003 0.000 1.099 229 Q CA 0.850 56.650 55.803 -0.006 0.000 1.021 229 Q CB 0.618 29.350 28.738 -0.009 0.000 1.166 229 Q HN 0.395 nan 8.270 nan 0.000 0.393 230 K N 2.328 122.744 120.400 0.026 0.000 2.259 230 K HA 0.323 4.639 4.320 -0.007 0.000 0.252 230 K C -0.031 176.614 176.600 0.075 0.000 0.936 230 K CA -0.316 56.007 56.287 0.059 0.000 0.810 230 K CB 1.912 34.477 32.500 0.109 0.000 1.143 230 K HN 0.692 nan 8.250 nan 0.000 0.427 231 S N 0.991 116.754 115.700 0.106 0.000 2.377 231 S HA -0.089 4.377 4.470 -0.007 0.000 0.223 231 S C 1.132 175.802 174.600 0.116 0.000 1.030 231 S CA 0.301 58.565 58.200 0.106 0.000 0.970 231 S CB -0.117 63.158 63.200 0.125 0.000 0.830 231 S HN 0.695 nan 8.310 nan 0.000 0.473 232 S N 0.958 116.753 115.700 0.159 0.000 2.586 232 S HA 0.335 4.801 4.470 -0.007 0.000 0.274 232 S C -0.607 174.071 174.600 0.130 0.000 1.281 232 S CA -0.566 57.722 58.200 0.146 0.000 1.035 232 S CB 0.890 64.200 63.200 0.184 0.000 0.962 232 S HN 0.164 nan 8.310 nan 0.000 0.512 233 D N 1.816 122.279 120.400 0.105 0.000 2.559 233 D HA 0.207 4.843 4.640 -0.007 0.000 0.234 233 D C -0.306 176.050 176.300 0.093 0.000 1.226 233 D CA 0.019 54.075 54.000 0.093 0.000 0.830 233 D CB 0.321 41.164 40.800 0.072 0.000 1.028 233 D HN 0.676 nan 8.370 nan 0.000 0.492 234 E N 0.601 120.867 120.200 0.109 0.000 2.134 234 E HA 0.406 4.752 4.350 -0.007 0.000 0.278 234 E C -0.596 176.073 176.600 0.115 0.000 0.959 234 E CA -0.459 56.001 56.400 0.099 0.000 0.783 234 E CB 0.745 30.501 29.700 0.093 0.000 1.095 234 E HN 0.006 nan 8.360 nan 0.000 0.399 235 S N 2.899 118.657 115.700 0.096 0.000 2.704 235 S HA 0.662 5.128 4.470 -0.007 0.000 0.305 235 S C -0.827 173.819 174.600 0.077 0.000 1.107 235 S CA -0.970 57.292 58.200 0.104 0.000 0.993 235 S CB 1.765 65.025 63.200 0.099 0.000 1.110 235 S HN 0.591 nan 8.310 nan 0.000 0.534 236 C N 1.515 120.872 119.300 0.094 0.000 2.608 236 C HA 0.720 5.176 4.460 -0.007 0.000 0.325 236 C C -1.207 173.833 174.990 0.084 0.000 1.147 236 C CA -0.598 58.467 59.018 0.078 0.000 1.359 236 C CB 0.609 28.387 27.740 0.064 0.000 1.912 236 C HN 0.940 nan 8.230 nan 0.000 0.466 237 L N 6.548 127.811 121.223 0.067 0.000 2.295 237 L HA 0.853 5.189 4.340 -0.007 0.000 0.285 237 L C -0.712 176.205 176.870 0.078 0.000 1.035 237 L CA 0.113 54.980 54.840 0.045 0.000 0.806 237 L CB 1.655 43.771 42.059 0.095 0.000 1.214 237 L HN 0.554 nan 8.230 nan 0.000 0.426 238 V N 5.452 125.369 119.914 0.005 0.000 2.540 238 V HA 0.593 4.709 4.120 -0.007 0.000 0.302 238 V C -0.670 175.346 176.094 -0.130 0.000 1.035 238 V CA -0.726 61.571 62.300 -0.005 0.000 0.873 238 V CB 1.989 33.844 31.823 0.054 0.000 0.992 238 V HN 0.510 nan 8.190 nan 0.000 0.428 239 V N 5.945 125.778 119.914 -0.134 0.000 2.444 239 V HA 0.559 4.675 4.120 -0.007 0.000 0.294 239 V C -0.556 175.154 176.094 -0.640 0.000 1.022 239 V CA -0.502 61.574 62.300 -0.374 0.000 0.850 239 V CB 1.512 33.200 31.823 -0.226 0.000 0.992 239 V HN 0.645 nan 8.190 nan 0.000 0.426 240 L N 4.813 125.658 121.223 -0.630 0.000 2.334 240 L HA 0.694 5.030 4.340 -0.007 0.000 0.272 240 L C -0.547 175.907 176.870 -0.693 0.000 1.020 240 L CA -0.071 54.417 54.840 -0.587 0.000 0.812 240 L CB 1.219 43.072 42.059 -0.344 0.000 1.264 240 L HN 0.397 nan 8.230 nan 0.000 0.439 241 F N 0.226 120.137 119.950 -0.065 0.000 2.483 241 F HA 0.750 5.273 4.527 -0.007 0.000 0.329 241 F C 0.692 176.477 175.800 -0.024 0.000 1.064 241 F CA -1.066 56.923 58.000 -0.018 0.000 0.986 241 F CB 1.172 40.182 39.000 0.017 0.000 1.218 241 F HN 0.540 nan 8.300 nan 0.000 0.484 242 A N 1.063 123.981 122.820 0.164 0.000 2.555 242 A HA 0.524 4.840 4.320 -0.007 0.000 0.233 242 A C 0.448 178.058 177.584 0.044 0.000 1.060 242 A CA 0.812 52.892 52.037 0.072 0.000 0.759 242 A CB -0.625 18.418 19.000 0.073 0.000 0.995 242 A HN 1.351 nan 8.150 nan 0.000 0.506 243 G N 0.339 109.129 108.800 -0.017 0.000 2.340 243 G HA2 0.358 4.314 3.960 -0.007 0.000 0.300 243 G HA3 0.358 4.314 3.960 -0.007 0.000 0.300 243 G C -0.309 174.480 174.900 -0.185 0.000 1.488 243 G CA 0.039 45.075 45.100 -0.107 0.000 0.878 243 G HN 0.443 nan 8.290 nan 0.000 0.618 244 D N -0.453 119.712 120.400 -0.393 0.000 2.178 244 D HA -0.057 4.579 4.640 -0.007 0.000 0.202 244 D C 1.556 177.706 176.300 -0.249 0.000 0.974 244 D CA 1.893 55.682 54.000 -0.352 0.000 0.841 244 D CB 0.016 40.565 40.800 -0.419 0.000 0.953 244 D HN 0.546 nan 8.370 nan 0.000 0.478 245 Y N -0.254 120.079 120.300 0.056 0.000 2.458 245 Y HA 0.308 4.854 4.550 -0.007 0.000 0.256 245 Y C 2.159 178.082 175.900 0.039 0.000 1.159 245 Y CA -0.154 57.981 58.100 0.059 0.000 1.261 245 Y CB -0.599 37.903 38.460 0.069 0.000 1.119 245 Y HN -0.259 nan 8.280 nan 0.000 0.524 246 T N 1.381 115.987 114.554 0.085 0.000 2.674 246 T HA -0.166 4.180 4.350 -0.007 0.000 0.265 246 T C 1.955 176.676 174.700 0.035 0.000 1.039 246 T CA 1.945 64.059 62.100 0.023 0.000 1.150 246 T CB -0.332 68.516 68.868 -0.033 0.000 0.864 246 T HN 0.355 nan 8.240 nan 0.000 0.427 247 I N 1.486 122.108 120.570 0.087 0.000 2.118 247 I HA -0.282 3.884 4.170 -0.007 0.000 0.241 247 I C 2.951 179.176 176.117 0.181 0.000 1.070 247 I CA 1.452 62.861 61.300 0.183 0.000 1.327 247 I CB -0.591 37.536 38.000 0.212 0.000 1.034 247 I HN 0.214 nan 8.210 nan 0.000 0.405 248 A N 0.877 123.793 122.820 0.160 0.000 1.940 248 A HA -0.234 4.082 4.320 -0.007 0.000 0.219 248 A C 2.055 179.748 177.584 0.182 0.000 1.176 248 A CA 2.072 54.207 52.037 0.163 0.000 0.631 248 A CB -0.702 18.401 19.000 0.171 0.000 0.814 248 A HN 0.459 nan 8.150 nan 0.000 0.446 249 N N 0.465 119.260 118.700 0.159 0.000 2.120 249 N HA -0.110 4.626 4.740 -0.007 0.000 0.188 249 N C 1.952 177.539 175.510 0.129 0.000 1.024 249 N CA 1.578 54.708 53.050 0.134 0.000 0.852 249 N CB -0.694 37.682 38.487 -0.185 0.000 1.003 249 N HN 0.466 nan 8.380 nan 0.000 0.424 250 A N 1.884 124.746 122.820 0.070 0.000 1.892 250 A HA -0.174 4.142 4.320 -0.007 0.000 0.218 250 A C 2.287 180.003 177.584 0.219 0.000 1.188 250 A CA 1.430 53.532 52.037 0.108 0.000 0.631 250 A CB -0.516 18.527 19.000 0.071 0.000 0.822 250 A HN 0.255 nan 8.150 nan 0.000 0.447 251 R N -0.817 119.814 120.500 0.219 0.000 2.073 251 R HA -0.126 4.210 4.340 -0.007 0.000 0.234 251 R C 2.418 178.828 176.300 0.182 0.000 1.134 251 R CA 1.654 57.869 56.100 0.192 0.000 0.952 251 R CB -0.305 30.081 30.300 0.143 0.000 0.850 251 R HN 0.603 nan 8.270 nan 0.000 0.433 252 K N 0.686 121.205 120.400 0.199 0.000 2.057 252 K HA -0.163 4.153 4.320 -0.007 0.000 0.207 252 K C 2.057 178.768 176.600 0.184 0.000 1.049 252 K CA 1.017 57.410 56.287 0.176 0.000 0.931 252 K CB -0.099 32.526 32.500 0.209 0.000 0.714 252 K HN -0.011 nan 8.250 nan 0.000 0.440 253 L N 1.447 122.845 121.223 0.291 0.000 2.005 253 L HA -0.106 4.230 4.340 -0.007 0.000 0.207 253 L C 1.901 178.884 176.870 0.188 0.000 1.072 253 L CA 1.532 56.528 54.840 0.260 0.000 0.744 253 L CB -0.404 41.869 42.059 0.355 0.000 0.895 253 L HN 0.231 nan 8.230 nan 0.000 0.433 254 I N -0.106 120.659 120.570 0.325 0.000 2.113 254 I HA -0.384 3.782 4.170 -0.007 0.000 0.242 254 I C 2.026 178.273 176.117 0.216 0.000 1.064 254 I CA 1.910 63.447 61.300 0.394 0.000 1.320 254 I CB -0.540 37.668 38.000 0.348 0.000 1.028 254 I HN 0.314 nan 8.210 nan 0.000 0.406 255 D N 0.266 120.756 120.400 0.150 0.000 2.144 255 D HA -0.167 4.469 4.640 -0.007 0.000 0.199 255 D C 2.210 178.538 176.300 0.047 0.000 0.984 255 D CA 0.929 54.983 54.000 0.091 0.000 0.834 255 D CB -0.074 40.766 40.800 0.067 0.000 0.955 255 D HN 0.291 nan 8.370 nan 0.000 0.465 256 E N -0.277 119.935 120.200 0.020 0.000 2.072 256 E HA -0.082 4.264 4.350 -0.007 0.000 0.190 256 E C 2.070 178.647 176.600 -0.037 0.000 0.982 256 E CA 0.604 56.988 56.400 -0.026 0.000 0.803 256 E CB -0.131 29.532 29.700 -0.060 0.000 0.755 256 E HN 0.333 nan 8.360 nan 0.000 0.453 257 M N 0.338 119.875 119.600 -0.104 0.000 2.132 257 M HA -0.086 4.390 4.480 -0.007 0.000 0.263 257 M C 2.431 178.779 176.300 0.079 0.000 1.065 257 M CA 0.837 56.059 55.300 -0.130 0.000 1.122 257 M CB -0.878 31.315 32.600 -0.678 0.000 1.365 257 M HN -0.060 nan 8.290 nan 0.000 0.411 258 V N 0.102 120.068 119.914 0.086 0.000 2.427 258 V HA -0.136 3.980 4.120 -0.007 0.000 0.248 258 V C 2.626 178.738 176.094 0.030 0.000 1.051 258 V CA 1.889 64.248 62.300 0.097 0.000 1.048 258 V CB -1.645 30.269 31.823 0.152 0.000 0.666 258 V HN 0.550 nan 8.190 nan 0.000 0.456 259 G N -0.097 108.717 108.800 0.023 0.000 2.450 259 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.220 259 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.220 259 G C 1.491 176.369 174.900 -0.036 0.000 1.130 259 G CA 0.558 45.655 45.100 -0.005 0.000 0.760 259 G HN 0.461 nan 8.290 nan 0.000 0.557 260 K N 0.112 120.498 120.400 -0.023 0.000 2.404 260 K HA 0.209 4.525 4.320 -0.007 0.000 0.194 260 K C 1.366 177.732 176.600 -0.390 0.000 1.023 260 K CA 0.514 56.757 56.287 -0.074 0.000 1.094 260 K CB 0.649 33.228 32.500 0.133 0.000 0.841 260 K HN 0.373 nan 8.250 nan 0.000 0.523 261 G N 1.434 109.999 108.800 -0.392 0.000 2.134 261 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.209 261 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.209 261 G C -0.138 174.167 174.900 -0.992 0.000 0.993 261 G CA -0.457 44.284 45.100 -0.599 0.000 0.669 261 G HN 0.168 nan 8.290 nan 0.000 0.519 262 F N -0.651 119.044 119.950 -0.425 0.000 2.518 262 F HA 0.876 5.399 4.527 -0.007 0.000 0.338 262 F C 0.397 175.930 175.800 -0.446 0.000 1.065 262 F CA -1.228 56.446 58.000 -0.544 0.000 1.012 262 F CB 0.936 39.785 39.000 -0.251 0.000 1.297 262 F HN -0.065 nan 8.300 nan 0.000 0.489 263 F N 1.052 121.240 119.950 0.398 0.000 2.546 263 F HA 0.520 5.043 4.527 -0.007 0.000 0.320 263 F C -0.594 175.440 175.800 0.388 0.000 1.076 263 F CA -1.189 57.002 58.000 0.318 0.000 0.928 263 F CB 1.387 40.522 39.000 0.225 0.000 1.189 263 F HN 0.084 nan 8.300 nan 0.000 0.465 264 L N 2.904 124.431 121.223 0.508 0.000 2.260 264 L HA 0.478 4.814 4.340 -0.007 0.000 0.289 264 L C -0.012 176.983 176.870 0.207 0.000 1.057 264 L CA 0.051 55.050 54.840 0.266 0.000 0.811 264 L CB 0.856 43.042 42.059 0.212 0.000 1.184 264 L HN 0.589 nan 8.230 nan 0.000 0.429 265 V N 3.578 123.569 119.914 0.130 0.000 2.300 265 V HA 0.124 4.240 4.120 -0.007 0.000 0.241 265 V C 0.866 177.019 176.094 0.098 0.000 1.034 265 V CA 0.912 63.290 62.300 0.131 0.000 1.021 265 V CB -0.459 31.438 31.823 0.122 0.000 0.662 265 V HN 0.812 nan 8.190 nan 0.000 0.458 266 Q N -0.648 119.181 119.800 0.048 0.000 2.482 266 Q HA 0.461 4.797 4.340 -0.007 0.000 0.286 266 Q C -1.106 174.910 176.000 0.026 0.000 1.007 266 Q CA -0.182 55.651 55.803 0.050 0.000 0.801 266 Q CB 2.899 31.649 28.738 0.020 0.000 1.455 266 Q HN 0.553 nan 8.270 nan 0.000 0.398 267 T N -1.239 113.357 114.554 0.069 0.000 2.916 267 T HA 0.829 5.175 4.350 -0.007 0.000 0.292 267 T C -0.808 173.956 174.700 0.105 0.000 1.055 267 T CA -0.781 61.370 62.100 0.085 0.000 1.009 267 T CB 2.415 71.438 68.868 0.259 0.000 1.118 267 T HN 0.338 nan 8.240 nan 0.000 0.497 268 K N 0.376 120.818 120.400 0.069 0.000 2.498 268 K HA 0.510 4.826 4.320 -0.007 0.000 0.254 268 K C -1.519 175.137 176.600 0.094 0.000 0.933 268 K CA -0.517 55.848 56.287 0.131 0.000 0.806 268 K CB 2.263 34.928 32.500 0.276 0.000 1.301 268 K HN 0.839 nan 8.250 nan 0.000 0.432 269 E N 3.068 123.349 120.200 0.134 0.000 2.235 269 E HA 0.529 4.875 4.350 -0.007 0.000 0.252 269 E C -1.368 175.300 176.600 0.113 0.000 0.886 269 E CA -0.804 55.660 56.400 0.107 0.000 0.767 269 E CB 0.995 30.786 29.700 0.151 0.000 1.205 269 E HN 0.387 nan 8.360 nan 0.000 0.421 270 V N 0.499 120.495 119.914 0.136 0.000 3.178 270 V HA 0.539 4.655 4.120 -0.007 0.000 0.302 270 V C -0.248 175.949 176.094 0.172 0.000 1.262 270 V CA -1.178 61.193 62.300 0.119 0.000 1.030 270 V CB 1.716 33.556 31.823 0.028 0.000 1.074 270 V HN 0.515 nan 8.190 nan 0.000 0.438 271 S N 3.360 119.150 115.700 0.151 0.000 2.510 271 S HA 0.515 4.981 4.470 -0.007 0.000 0.279 271 S C -0.214 174.505 174.600 0.197 0.000 1.284 271 S CA -0.281 58.008 58.200 0.148 0.000 1.059 271 S CB 0.324 63.585 63.200 0.101 0.000 0.901 271 S HN 0.713 nan 8.310 nan 0.000 0.491 272 M N 3.244 122.920 119.600 0.126 0.000 2.129 272 M HA 0.281 4.757 4.480 -0.007 0.000 0.348 272 M C -0.023 176.237 176.300 -0.066 0.000 1.116 272 M CA -0.369 54.899 55.300 -0.052 0.000 1.022 272 M CB 1.081 33.672 32.600 -0.014 0.000 1.599 272 M HN 0.552 nan 8.290 nan 0.000 0.449 273 K N 1.004 121.311 120.400 -0.156 0.000 2.098 273 K HA 0.490 4.806 4.320 -0.007 0.000 0.244 273 K C 0.926 177.444 176.600 -0.137 0.000 1.014 273 K CA -0.124 56.099 56.287 -0.106 0.000 0.917 273 K CB 1.078 33.524 32.500 -0.089 0.000 1.072 273 K HN 0.757 nan 8.250 nan 0.000 0.477 274 A N 0.947 123.719 122.820 -0.080 0.000 1.865 274 A HA -0.245 4.071 4.320 -0.007 0.000 0.217 274 A C 2.020 179.540 177.584 -0.106 0.000 1.191 274 A CA 2.011 54.009 52.037 -0.065 0.000 0.623 274 A CB -0.638 18.340 19.000 -0.037 0.000 0.826 274 A HN 0.946 nan 8.150 nan 0.000 0.444 275 E N -0.155 119.975 120.200 -0.117 0.000 2.086 275 E HA -0.285 4.061 4.350 -0.007 0.000 0.200 275 E C 1.298 177.760 176.600 -0.229 0.000 1.012 275 E CA 1.773 58.092 56.400 -0.136 0.000 0.812 275 E CB -0.270 29.364 29.700 -0.110 0.000 0.743 275 E HN 0.623 nan 8.360 nan 0.000 0.453 276 D N -0.103 120.078 120.400 -0.364 0.000 2.144 276 D HA -0.113 4.523 4.640 -0.007 0.000 0.200 276 D C 1.804 177.688 176.300 -0.693 0.000 0.978 276 D CA 1.158 54.747 54.000 -0.685 0.000 0.833 276 D CB -0.216 39.838 40.800 -1.244 0.000 0.961 276 D HN 0.286 nan 8.370 nan 0.000 0.470 277 A N 0.714 123.254 122.820 -0.467 0.000 2.015 277 A HA -0.194 4.122 4.320 -0.007 0.000 0.219 277 A C 2.148 179.603 177.584 -0.215 0.000 1.163 277 A CA 1.210 53.042 52.037 -0.342 0.000 0.646 277 A CB -0.408 18.623 19.000 0.051 0.000 0.806 277 A HN 0.147 nan 8.150 nan 0.000 0.448 278 Q N -0.857 118.847 119.800 -0.160 0.000 2.083 278 Q HA -0.040 4.296 4.340 -0.007 0.000 0.198 278 Q C 2.407 178.333 176.000 -0.124 0.000 0.969 278 Q CA 1.092 56.846 55.803 -0.083 0.000 0.838 278 Q CB -0.117 28.585 28.738 -0.060 0.000 0.900 278 Q HN 0.552 nan 8.270 nan 0.000 0.436 279 R N -0.258 120.124 120.500 -0.196 0.000 2.082 279 R HA -0.162 4.174 4.340 -0.007 0.000 0.234 279 R C 2.200 178.384 176.300 -0.193 0.000 1.136 279 R CA 1.833 57.830 56.100 -0.171 0.000 0.935 279 R CB -0.467 29.724 30.300 -0.182 0.000 0.842 279 R HN 0.171 nan 8.270 nan 0.000 0.430 280 V N 0.013 119.708 119.914 -0.365 0.000 2.255 280 V HA -0.183 3.933 4.120 -0.007 0.000 0.243 280 V C 1.972 177.841 176.094 -0.375 0.000 1.038 280 V CA 1.649 63.689 62.300 -0.433 0.000 1.008 280 V CB -0.517 30.889 31.823 -0.694 0.000 0.645 280 V HN 0.146 nan 8.190 nan 0.000 0.449 281 F N -0.317 119.484 119.950 -0.248 0.000 2.664 281 F HA 0.294 4.817 4.527 -0.007 0.000 0.296 281 F C 1.598 177.410 175.800 0.019 0.000 1.125 281 F CA -0.375 57.483 58.000 -0.237 0.000 1.444 281 F CB -0.769 38.187 39.000 -0.075 0.000 1.114 281 F HN 0.087 nan 8.300 nan 0.000 0.576 282 R N 0.282 120.861 120.500 0.133 0.000 3.910 282 R HA -0.268 4.068 4.340 -0.007 0.000 0.415 282 R C 0.812 177.196 176.300 0.140 0.000 0.241 282 R CA 1.662 57.828 56.100 0.110 0.000 1.327 282 R CB -1.223 29.144 30.300 0.112 0.000 1.012 282 R HN 0.240 nan 8.270 nan 0.000 0.557 283 E N 2.028 122.303 120.200 0.125 0.000 2.335 283 E HA -0.007 4.339 4.350 -0.007 0.000 0.191 283 E C 0.485 177.152 176.600 0.111 0.000 1.150 283 E CA 0.433 56.889 56.400 0.094 0.000 1.001 283 E CB 0.157 29.897 29.700 0.067 0.000 1.127 283 E HN 0.260 nan 8.360 nan 0.000 0.462 284 K N -0.168 120.347 120.400 0.192 0.000 2.402 284 K HA 0.219 4.535 4.320 -0.007 0.000 0.204 284 K C 1.723 178.426 176.600 0.173 0.000 1.056 284 K CA 0.204 56.603 56.287 0.187 0.000 1.069 284 K CB 0.725 33.461 32.500 0.394 0.000 0.888 284 K HN 0.015 nan 8.250 nan 0.000 0.546 285 A N 2.714 125.690 122.820 0.259 0.000 1.865 285 A HA -0.106 4.210 4.320 -0.007 0.000 0.217 285 A C -0.802 176.835 177.584 0.089 0.000 1.191 285 A CA 1.312 53.531 52.037 0.302 0.000 0.623 285 A CB -1.396 17.738 19.000 0.223 0.000 0.826 285 A HN 0.064 nan 8.150 nan 0.000 0.444 286 P HA -0.222 nan 4.420 nan 0.000 0.219 286 P C 0.424 177.618 177.300 -0.178 0.000 1.161 286 P CA 1.933 64.990 63.100 -0.071 0.000 0.909 286 P CB -0.323 31.335 31.700 -0.070 0.000 0.793 287 D N -2.056 118.136 120.400 -0.348 0.000 2.228 287 D HA -0.161 4.475 4.640 -0.007 0.000 0.203 287 D C 1.475 177.366 176.300 -0.683 0.000 0.988 287 D CA 1.202 54.844 54.000 -0.596 0.000 0.864 287 D CB -0.761 39.488 40.800 -0.918 0.000 0.928 287 D HN 0.361 nan 8.370 nan 0.000 0.469 288 F N -0.803 119.036 119.950 -0.186 0.000 2.717 288 F HA 0.269 4.792 4.527 -0.007 0.000 0.297 288 F C 1.948 177.569 175.800 -0.298 0.000 1.113 288 F CA -0.381 57.388 58.000 -0.386 0.000 1.319 288 F CB -0.018 38.717 39.000 -0.440 0.000 1.097 288 F HN -0.165 nan 8.300 nan 0.000 0.595 289 L N 1.093 122.317 121.223 0.001 0.000 2.034 289 L HA -0.231 4.105 4.340 -0.007 0.000 0.217 289 L C -0.449 176.396 176.870 -0.042 0.000 1.077 289 L CA 1.897 56.736 54.840 -0.002 0.000 0.769 289 L CB -1.725 40.329 42.059 -0.009 0.000 0.890 289 L HN 0.046 nan 8.230 nan 0.000 0.435 290 P HA -0.184 nan 4.420 nan 0.000 0.218 290 P C 1.547 178.809 177.300 -0.064 0.000 1.146 290 P CA 1.410 64.471 63.100 -0.065 0.000 0.813 290 P CB 0.026 31.679 31.700 -0.078 0.000 0.778 291 L N -2.250 118.901 121.223 -0.121 0.000 2.477 291 L HA 0.057 4.392 4.340 -0.007 0.000 0.220 291 L C 2.010 178.883 176.870 0.005 0.000 1.106 291 L CA 0.288 55.059 54.840 -0.115 0.000 0.851 291 L CB -0.649 41.188 42.059 -0.370 0.000 0.994 291 L HN -0.079 nan 8.230 nan 0.000 0.462 292 L N -0.298 120.942 121.223 0.028 0.000 2.362 292 L HA -0.100 4.236 4.340 -0.007 0.000 0.219 292 L C 1.593 178.518 176.870 0.091 0.000 1.134 292 L CA 0.806 55.717 54.840 0.118 0.000 0.807 292 L CB -0.533 41.585 42.059 0.099 0.000 0.927 292 L HN 0.291 nan 8.230 nan 0.000 0.447 293 N N -0.151 118.581 118.700 0.054 0.000 2.280 293 N HA -0.018 4.718 4.740 -0.007 0.000 0.192 293 N C 1.405 176.941 175.510 0.044 0.000 1.109 293 N CA 0.207 53.282 53.050 0.042 0.000 0.855 293 N CB 0.288 38.788 38.487 0.023 0.000 0.974 293 N HN 0.036 nan 8.380 nan 0.000 0.482 294 K N -0.552 119.880 120.400 0.054 0.000 2.365 294 K HA 0.263 4.579 4.320 -0.007 0.000 0.199 294 K C 0.644 177.275 176.600 0.052 0.000 1.045 294 K CA 0.421 56.736 56.287 0.046 0.000 0.962 294 K CB 0.288 32.816 32.500 0.047 0.000 0.759 294 K HN 0.216 nan 8.250 nan 0.000 0.469 295 G N -0.295 108.547 108.800 0.070 0.000 2.357 295 G HA2 -0.010 3.946 3.960 -0.007 0.000 0.289 295 G HA3 -0.010 3.946 3.960 -0.007 0.000 0.289 295 G C -2.917 172.037 174.900 0.090 0.000 1.302 295 G CA -1.324 43.818 45.100 0.069 0.000 0.936 295 G HN -0.220 nan 8.290 nan 0.000 0.513 296 P HA 0.405 nan 4.420 nan 0.000 0.267 296 P C 0.612 177.957 177.300 0.075 0.000 1.200 296 P CA -0.139 63.015 63.100 0.091 0.000 0.772 296 P CB 0.944 32.691 31.700 0.080 0.000 0.855 297 V N 0.766 120.735 119.914 0.093 0.000 2.997 297 V HA 0.509 4.625 4.120 -0.007 0.000 0.311 297 V C -0.137 175.901 176.094 -0.092 0.000 1.066 297 V CA -0.594 61.703 62.300 -0.005 0.000 1.039 297 V CB 0.903 32.742 31.823 0.028 0.000 1.081 297 V HN 0.272 nan 8.190 nan 0.000 0.467 298 I N 2.609 123.016 120.570 -0.271 0.000 2.382 298 I HA 0.691 4.857 4.170 -0.007 0.000 0.286 298 I C 0.297 176.166 176.117 -0.412 0.000 1.002 298 I CA -0.524 60.525 61.300 -0.418 0.000 1.135 298 I CB 1.504 39.077 38.000 -0.711 0.000 1.288 298 I HN 0.951 nan 8.210 nan 0.000 0.448 299 A N 8.019 130.605 122.820 -0.389 0.000 2.305 299 A HA 0.904 5.220 4.320 -0.007 0.000 0.322 299 A C -0.803 176.556 177.584 -0.374 0.000 1.187 299 A CA -0.426 51.292 52.037 -0.532 0.000 0.825 299 A CB 0.711 19.089 19.000 -1.037 0.000 1.164 299 A HN 0.690 nan 8.150 nan 0.000 0.498 300 L N 1.513 122.520 121.223 -0.361 0.000 2.385 300 L HA 0.516 4.852 4.340 -0.007 0.000 0.273 300 L C -0.038 176.578 176.870 -0.422 0.000 0.990 300 L CA -0.376 54.228 54.840 -0.393 0.000 0.821 300 L CB 2.080 43.859 42.059 -0.467 0.000 1.279 300 L HN 0.822 nan 8.230 nan 0.000 0.412 301 E N 2.813 122.785 120.200 -0.380 0.000 2.109 301 E HA 0.485 4.831 4.350 -0.007 0.000 0.278 301 E C -1.514 174.901 176.600 -0.308 0.000 0.954 301 E CA -0.488 55.783 56.400 -0.214 0.000 0.779 301 E CB 0.987 30.696 29.700 0.014 0.000 1.093 301 E HN 0.358 nan 8.360 nan 0.000 0.401 302 F N 2.857 122.838 119.950 0.052 0.000 2.483 302 F HA 0.418 4.941 4.527 -0.007 0.000 0.329 302 F C 0.469 176.325 175.800 0.094 0.000 1.064 302 F CA -0.900 57.142 58.000 0.070 0.000 0.986 302 F CB 1.642 40.634 39.000 -0.013 0.000 1.218 302 F HN 0.410 nan 8.300 nan 0.000 0.484 303 N N 0.330 119.264 118.700 0.389 0.000 2.264 303 N HA 0.723 5.458 4.740 -0.007 0.000 0.288 303 N C -0.954 174.774 175.510 0.362 0.000 1.094 303 N CA -0.183 53.066 53.050 0.333 0.000 0.817 303 N CB 2.201 40.912 38.487 0.373 0.000 1.604 303 N HN 0.944 nan 8.380 nan 0.000 0.473 304 G N 1.197 110.185 108.800 0.314 0.000 2.312 304 G HA2 0.048 4.004 3.960 -0.007 0.000 0.347 304 G HA3 0.048 4.004 3.960 -0.007 0.000 0.347 304 G C -1.967 173.122 174.900 0.314 0.000 1.564 304 G CA -1.025 44.277 45.100 0.336 0.000 0.981 304 G HN 0.519 nan 8.290 nan 0.000 0.678 305 D N 0.484 121.026 120.400 0.236 0.000 2.401 305 D HA 0.458 5.094 4.640 -0.007 0.000 0.254 305 D C 1.410 177.883 176.300 0.287 0.000 1.192 305 D CA 1.866 55.979 54.000 0.188 0.000 0.885 305 D CB 1.054 41.920 40.800 0.110 0.000 1.147 305 D HN 1.862 nan 8.370 nan 0.000 0.478 306 G N 2.074 110.985 108.800 0.186 0.000 2.157 306 G HA2 -0.323 3.633 3.960 -0.007 0.000 0.239 306 G HA3 -0.323 3.633 3.960 -0.007 0.000 0.239 306 G C 1.196 176.038 174.900 -0.097 0.000 0.982 306 G CA 0.561 45.743 45.100 0.136 0.000 0.650 306 G HN 0.660 nan 8.290 nan 0.000 0.527 307 A N -0.222 122.469 122.820 -0.215 0.000 1.883 307 A HA 0.191 4.506 4.320 -0.007 0.000 0.217 307 A C 2.605 179.907 177.584 -0.469 0.000 1.186 307 A CA 2.829 54.446 52.037 -0.700 0.000 0.624 307 A CB -0.555 18.253 19.000 -0.320 0.000 0.822 307 A HN 1.121 nan 8.150 nan 0.000 0.444 308 V N -0.113 119.670 119.914 -0.218 0.000 2.237 308 V HA -0.294 3.822 4.120 -0.007 0.000 0.245 308 V C 2.521 178.516 176.094 -0.165 0.000 1.046 308 V CA 2.356 64.563 62.300 -0.154 0.000 1.007 308 V CB -0.889 30.887 31.823 -0.078 0.000 0.638 308 V HN 0.774 nan 8.190 nan 0.000 0.445 309 E N 0.030 120.154 120.200 -0.127 0.000 2.065 309 E HA -0.259 4.087 4.350 -0.007 0.000 0.201 309 E C 2.172 178.694 176.600 -0.130 0.000 1.016 309 E CA 2.342 58.683 56.400 -0.099 0.000 0.818 309 E CB -0.158 29.510 29.700 -0.054 0.000 0.749 309 E HN 0.378 nan 8.360 nan 0.000 0.453 310 V N 0.475 120.275 119.914 -0.191 0.000 2.343 310 V HA -0.301 3.815 4.120 -0.007 0.000 0.247 310 V C 2.598 178.541 176.094 -0.251 0.000 1.051 310 V CA 1.650 63.829 62.300 -0.201 0.000 1.036 310 V CB -0.483 31.207 31.823 -0.223 0.000 0.654 310 V HN 0.606 nan 8.190 nan 0.000 0.451 311 C N -0.267 118.828 119.300 -0.341 0.000 2.413 311 C HA -0.219 4.237 4.460 -0.007 0.000 0.276 311 C C 2.882 177.781 174.990 -0.152 0.000 1.248 311 C CA 1.653 60.505 59.018 -0.277 0.000 1.742 311 C CB -0.934 26.642 27.740 -0.272 0.000 2.017 311 C HN 0.631 nan 8.230 nan 0.000 0.481 312 Q N -0.386 119.335 119.800 -0.132 0.000 2.061 312 Q HA -0.196 4.140 4.340 -0.007 0.000 0.204 312 Q C 2.151 178.110 176.000 -0.067 0.000 0.984 312 Q CA 1.502 57.252 55.803 -0.088 0.000 0.846 312 Q CB -0.285 28.403 28.738 -0.084 0.000 0.902 312 Q HN 0.482 nan 8.270 nan 0.000 0.421 313 L N 0.312 121.488 121.223 -0.077 0.000 2.042 313 L HA -0.195 4.141 4.340 -0.007 0.000 0.210 313 L C 2.117 178.945 176.870 -0.070 0.000 1.076 313 L CA 1.670 56.472 54.840 -0.064 0.000 0.749 313 L CB -0.871 41.152 42.059 -0.060 0.000 0.893 313 L HN 0.291 nan 8.230 nan 0.000 0.432 314 I N -1.711 118.807 120.570 -0.087 0.000 2.163 314 I HA -0.256 3.910 4.170 -0.007 0.000 0.240 314 I C 2.403 178.465 176.117 -0.092 0.000 1.081 314 I CA 0.720 61.957 61.300 -0.106 0.000 1.353 314 I CB -0.392 37.536 38.000 -0.120 0.000 1.054 314 I HN -0.018 nan 8.210 nan 0.000 0.407 315 V N 1.269 121.185 119.914 0.003 0.000 2.324 315 V HA -0.359 3.757 4.120 -0.007 0.000 0.250 315 V C 2.283 178.423 176.094 0.077 0.000 1.060 315 V CA 2.410 64.799 62.300 0.148 0.000 1.042 315 V CB -0.994 30.920 31.823 0.152 0.000 0.650 315 V HN 0.571 nan 8.190 nan 0.000 0.450 316 N N -0.263 118.445 118.700 0.012 0.000 2.166 316 N HA -0.206 4.530 4.740 -0.007 0.000 0.186 316 N C 1.844 177.338 175.510 -0.027 0.000 1.019 316 N CA 1.646 54.697 53.050 0.000 0.000 0.856 316 N CB 0.113 38.590 38.487 -0.016 0.000 0.993 316 N HN 0.638 nan 8.380 nan 0.000 0.426 317 E N -0.252 119.907 120.200 -0.068 0.000 2.140 317 E HA 0.064 4.410 4.350 -0.007 0.000 0.191 317 E C 1.427 177.938 176.600 -0.148 0.000 0.973 317 E CA 0.554 56.898 56.400 -0.094 0.000 0.829 317 E CB 0.393 30.034 29.700 -0.099 0.000 0.781 317 E HN 0.317 nan 8.360 nan 0.000 0.466 318 I N -0.683 119.730 120.570 -0.263 0.000 4.057 318 I HA 0.030 4.196 4.170 -0.007 0.000 0.334 318 I C -0.130 175.586 176.117 -0.668 0.000 1.308 318 I CA 0.115 61.116 61.300 -0.498 0.000 1.125 318 I CB 0.815 38.428 38.000 -0.645 0.000 1.034 318 I HN -0.005 nan 8.210 nan 0.000 0.401 319 F N 0.041 119.986 119.950 -0.009 0.000 2.810 319 F HA 0.301 4.824 4.527 -0.007 0.000 0.353 319 F C 0.489 176.294 175.800 0.009 0.000 1.227 319 F CA -1.080 56.923 58.000 0.005 0.000 1.210 319 F CB -0.570 38.443 39.000 0.021 0.000 1.039 319 F HN -0.156 nan 8.300 nan 0.000 0.509 320 N N 1.225 119.993 118.700 0.113 0.000 2.292 320 N HA 0.118 4.854 4.740 -0.007 0.000 0.258 320 N C 1.369 176.932 175.510 0.088 0.000 1.261 320 N CA 1.892 54.988 53.050 0.076 0.000 0.845 320 N CB 0.713 39.217 38.487 0.027 0.000 1.064 320 N HN 0.679 nan 8.380 nan 0.000 0.471 321 G N 1.762 110.609 108.800 0.080 0.000 2.199 321 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.254 321 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.254 321 G C 0.014 174.972 174.900 0.097 0.000 0.982 321 G CA 0.378 45.520 45.100 0.071 0.000 0.632 321 G HN 0.590 nan 8.290 nan 0.000 0.529 322 T N 2.930 117.564 114.554 0.133 0.000 2.756 322 T HA 0.532 4.877 4.350 -0.007 0.000 0.290 322 T C 0.032 174.817 174.700 0.142 0.000 0.985 322 T CA -0.613 61.569 62.100 0.137 0.000 0.955 322 T CB 1.672 70.616 68.868 0.128 0.000 0.930 322 T HN 0.461 nan 8.240 nan 0.000 0.451 323 K N 5.055 125.553 120.400 0.165 0.000 2.312 323 K HA 0.479 4.795 4.320 -0.007 0.000 0.287 323 K C -0.542 176.273 176.600 0.358 0.000 1.062 323 K CA -0.195 56.242 56.287 0.250 0.000 0.934 323 K CB 0.484 33.109 32.500 0.208 0.000 1.027 323 K HN 0.632 nan 8.250 nan 0.000 0.478 324 M N 2.794 122.585 119.600 0.319 0.000 2.550 324 M HA 0.411 4.887 4.480 -0.007 0.000 0.292 324 M C -0.970 175.375 176.300 0.075 0.000 1.221 324 M CA -1.087 54.312 55.300 0.164 0.000 0.873 324 M CB 1.978 34.564 32.600 -0.024 0.000 1.727 324 M HN 0.463 nan 8.290 nan 0.000 0.459 325 F N 2.199 121.897 119.950 -0.421 0.000 2.411 325 F HA 0.644 5.167 4.527 -0.007 0.000 0.350 325 F C -1.176 174.539 175.800 -0.143 0.000 1.114 325 F CA -0.422 57.326 58.000 -0.420 0.000 1.135 325 F CB 0.772 39.245 39.000 -0.878 0.000 1.120 325 F HN 0.251 nan 8.300 nan 0.000 0.495 326 V N 4.865 124.297 119.914 -0.804 0.000 2.604 326 V HA 0.315 4.431 4.120 -0.007 0.000 0.305 326 V C -0.131 175.426 176.094 -0.895 0.000 1.043 326 V CA -1.120 60.821 62.300 -0.600 0.000 0.888 326 V CB 1.629 33.288 31.823 -0.274 0.000 0.995 326 V HN 0.838 nan 8.190 nan 0.000 0.429 327 S N 2.434 117.824 115.700 -0.517 0.000 2.558 327 S HA -0.018 4.448 4.470 -0.007 0.000 0.293 327 S C 1.218 175.701 174.600 -0.195 0.000 1.292 327 S CA 0.048 58.091 58.200 -0.262 0.000 1.063 327 S CB 0.583 63.770 63.200 -0.022 0.000 0.831 327 S HN 0.891 nan 8.310 nan 0.000 0.499 328 E N 1.110 121.250 120.200 -0.100 0.000 2.106 328 E HA -0.070 4.276 4.350 -0.007 0.000 0.192 328 E C 0.578 177.160 176.600 -0.030 0.000 0.984 328 E CA 0.892 57.260 56.400 -0.053 0.000 0.806 328 E CB 0.255 29.960 29.700 0.008 0.000 0.750 328 E HN 0.741 nan 8.360 nan 0.000 0.458 329 S N -1.621 114.075 115.700 -0.007 0.000 2.656 329 S HA 0.268 4.734 4.470 -0.007 0.000 0.273 329 S C 0.180 174.787 174.600 0.012 0.000 1.168 329 S CA -0.851 57.349 58.200 -0.000 0.000 0.817 329 S CB 1.551 64.758 63.200 0.012 0.000 1.146 329 S HN -0.022 nan 8.310 nan 0.000 0.475 330 K N 0.850 121.258 120.400 0.013 0.000 2.113 330 K HA -0.109 4.207 4.320 -0.007 0.000 0.208 330 K C 1.430 178.052 176.600 0.036 0.000 1.047 330 K CA 2.230 58.533 56.287 0.026 0.000 0.928 330 K CB -0.545 31.971 32.500 0.027 0.000 0.716 330 K HN 0.605 nan 8.250 nan 0.000 0.446 331 E N -0.775 119.445 120.200 0.035 0.000 2.268 331 E HA -0.078 4.268 4.350 -0.007 0.000 0.195 331 E C 1.519 178.149 176.600 0.048 0.000 0.995 331 E CA 1.646 58.070 56.400 0.039 0.000 0.836 331 E CB 0.049 29.770 29.700 0.034 0.000 0.763 331 E HN 0.701 nan 8.360 nan 0.000 0.491 332 T N -3.761 110.827 114.554 0.057 0.000 2.971 332 T HA 0.398 4.744 4.350 -0.007 0.000 0.252 332 T C 1.929 176.684 174.700 0.093 0.000 1.022 332 T CA 0.224 62.371 62.100 0.078 0.000 0.980 332 T CB 0.229 69.155 68.868 0.096 0.000 1.044 332 T HN 0.080 nan 8.240 nan 0.000 0.501 333 A N 2.989 125.856 122.820 0.079 0.000 1.865 333 A HA -0.107 4.209 4.320 -0.007 0.000 0.217 333 A C 2.630 180.257 177.584 0.072 0.000 1.191 333 A CA 2.520 54.606 52.037 0.082 0.000 0.623 333 A CB -1.341 17.693 19.000 0.057 0.000 0.826 333 A HN 0.685 nan 8.150 nan 0.000 0.444 334 S N 0.035 115.773 115.700 0.062 0.000 2.359 334 S HA -0.129 4.337 4.470 -0.007 0.000 0.223 334 S C 2.122 176.752 174.600 0.049 0.000 1.039 334 S CA 1.461 59.694 58.200 0.055 0.000 1.042 334 S CB -1.587 61.646 63.200 0.056 0.000 0.915 334 S HN 0.858 nan 8.310 nan 0.000 0.439 335 G N 2.659 111.492 108.800 0.056 0.000 2.513 335 G HA2 -0.305 3.651 3.960 -0.007 0.000 0.219 335 G HA3 -0.305 3.651 3.960 -0.007 0.000 0.219 335 G C 1.108 176.037 174.900 0.050 0.000 1.160 335 G CA 1.355 46.486 45.100 0.052 0.000 0.767 335 G HN 0.480 nan 8.290 nan 0.000 0.571 336 D N 0.163 120.611 120.400 0.081 0.000 2.104 336 D HA -0.113 4.523 4.640 -0.007 0.000 0.194 336 D C 2.809 179.116 176.300 0.013 0.000 0.994 336 D CA 1.230 55.288 54.000 0.097 0.000 0.830 336 D CB -0.617 40.325 40.800 0.237 0.000 0.959 336 D HN 0.247 nan 8.370 nan 0.000 0.452 337 V N 1.026 120.914 119.914 -0.043 0.000 2.295 337 V HA -0.232 3.884 4.120 -0.007 0.000 0.246 337 V C 1.936 177.864 176.094 -0.278 0.000 1.049 337 V CA 1.836 63.994 62.300 -0.238 0.000 1.024 337 V CB -0.600 31.129 31.823 -0.156 0.000 0.648 337 V HN 0.024 nan 8.190 nan 0.000 0.447 338 D N 0.264 120.627 120.400 -0.062 0.000 2.104 338 D HA -0.151 4.485 4.640 -0.007 0.000 0.194 338 D C 2.381 178.694 176.300 0.021 0.000 0.994 338 D CA 1.820 55.832 54.000 0.021 0.000 0.830 338 D CB -0.158 40.669 40.800 0.045 0.000 0.959 338 D HN 0.366 nan 8.370 nan 0.000 0.452 339 S N -0.596 115.109 115.700 0.008 0.000 2.382 339 S HA -0.155 4.311 4.470 -0.007 0.000 0.228 339 S C 1.691 176.314 174.600 0.039 0.000 1.027 339 S CA 0.496 58.702 58.200 0.011 0.000 0.991 339 S CB -0.375 62.811 63.200 -0.022 0.000 0.823 339 S HN 0.290 nan 8.310 nan 0.000 0.469 340 F N 1.111 120.990 119.950 -0.118 0.000 2.113 340 F HA -0.084 4.439 4.527 -0.007 0.000 0.297 340 F C 2.017 177.751 175.800 -0.110 0.000 1.103 340 F CA 1.298 59.249 58.000 -0.081 0.000 1.248 340 F CB -0.339 38.503 39.000 -0.262 0.000 0.999 340 F HN 0.207 nan 8.300 nan 0.000 0.475 341 Y N -0.283 120.109 120.300 0.154 0.000 2.242 341 Y HA -0.269 4.277 4.550 -0.007 0.000 0.291 341 Y C 2.429 178.253 175.900 -0.127 0.000 1.137 341 Y CA 0.475 58.574 58.100 -0.002 0.000 1.181 341 Y CB -0.646 37.831 38.460 0.028 0.000 0.989 341 Y HN 0.073 nan 8.280 nan 0.000 0.527 342 N N 0.788 119.532 118.700 0.074 0.000 2.011 342 N HA -0.244 4.492 4.740 -0.007 0.000 0.199 342 N C 1.674 177.154 175.510 -0.051 0.000 1.047 342 N CA 2.117 55.175 53.050 0.013 0.000 0.863 342 N CB -0.900 37.606 38.487 0.031 0.000 1.056 342 N HN 0.451 nan 8.380 nan 0.000 0.427 343 F N 0.396 120.255 119.950 -0.153 0.000 2.186 343 F HA 0.116 4.639 4.527 -0.007 0.000 0.299 343 F C 2.046 177.731 175.800 -0.193 0.000 1.090 343 F CA 1.390 59.268 58.000 -0.202 0.000 1.307 343 F CB -0.778 38.038 39.000 -0.306 0.000 1.019 343 F HN 0.031 nan 8.300 nan 0.000 0.489 344 A N 0.316 122.335 122.820 -1.334 0.000 1.968 344 A HA -0.091 4.225 4.320 -0.007 0.000 0.217 344 A C 1.917 179.246 177.584 -0.425 0.000 1.169 344 A CA 1.487 52.848 52.037 -1.126 0.000 0.638 344 A CB -0.992 17.439 19.000 -0.948 0.000 0.812 344 A HN 0.429 nan 8.150 nan 0.000 0.446 345 D N 0.095 120.340 120.400 -0.259 0.000 2.149 345 D HA -0.120 4.516 4.640 -0.007 0.000 0.198 345 D C 1.768 177.999 176.300 -0.115 0.000 0.990 345 D CA 1.117 55.032 54.000 -0.141 0.000 0.839 345 D CB -0.196 40.552 40.800 -0.086 0.000 0.948 345 D HN 0.520 nan 8.370 nan 0.000 0.460 346 I N 0.513 121.018 120.570 -0.108 0.000 2.286 346 I HA -0.247 3.919 4.170 -0.007 0.000 0.245 346 I C 2.590 178.674 176.117 -0.055 0.000 1.104 346 I CA 0.770 62.034 61.300 -0.061 0.000 1.397 346 I CB -0.164 37.821 38.000 -0.026 0.000 1.072 346 I HN -0.026 nan 8.210 nan 0.000 0.417 347 Q N 1.184 120.940 119.800 -0.073 0.000 2.135 347 Q HA -0.227 4.108 4.340 -0.007 0.000 0.204 347 Q C 2.076 178.045 176.000 -0.052 0.000 0.981 347 Q CA 1.933 57.709 55.803 -0.044 0.000 0.856 347 Q CB -0.116 28.601 28.738 -0.036 0.000 0.902 347 Q HN 0.474 nan 8.270 nan 0.000 0.425 348 M N 0.287 119.838 119.600 -0.082 0.000 2.510 348 M HA 0.205 4.681 4.480 -0.007 0.000 0.256 348 M C 1.198 177.465 176.300 -0.054 0.000 1.132 348 M CA 0.335 55.598 55.300 -0.062 0.000 1.105 348 M CB 0.335 32.891 32.600 -0.073 0.000 1.375 348 M HN 0.274 nan 8.290 nan 0.000 0.477 349 G N 1.217 109.982 108.800 -0.058 0.000 2.479 349 G HA2 0.408 4.364 3.960 -0.007 0.000 0.275 349 G HA3 0.408 4.364 3.960 -0.007 0.000 0.275 349 G C -0.102 174.775 174.900 -0.037 0.000 1.421 349 G CA -0.447 44.623 45.100 -0.050 0.000 1.059 349 G HN 0.120 nan 8.290 nan 0.000 0.535 350 I N 0.000 120.550 120.570 -0.034 0.000 2.984 350 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 350 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 350 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 350 I HN 0.000 nan 8.210 nan 0.000 0.494