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 3h9k_1_B DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRCGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKIWDANGSR DFLDSLGFST DATA SEQUENCE REEGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQKVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPC HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP T 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.327 177.300 0.044 0.000 1.155 26 P CA 0.000 63.120 63.100 0.034 0.000 0.800 26 P CB 0.000 31.721 31.700 0.035 0.000 0.726 27 P HA 0.089 nan 4.420 nan 0.000 0.268 27 P C 0.052 177.422 177.300 0.118 0.000 1.208 27 P CA 0.128 63.277 63.100 0.082 0.000 0.777 27 P CB 0.582 32.326 31.700 0.074 0.000 0.875 28 H N 0.499 119.592 119.070 0.038 0.000 2.948 28 H HA 0.002 4.558 4.556 -0.000 0.000 0.351 28 H C 1.637 177.026 175.328 0.102 0.000 1.079 28 H CA 1.250 57.313 56.048 0.025 0.000 1.407 28 H CB 0.947 30.677 29.762 -0.054 0.000 1.373 28 H HN 0.665 nan 8.280 nan 0.000 0.605 29 G N 3.070 112.107 108.800 0.396 0.000 2.448 29 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.218 29 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.218 29 G C 1.394 176.745 174.900 0.752 0.000 1.135 29 G CA 0.585 46.068 45.100 0.639 0.000 0.784 29 G HN 0.751 nan 8.290 nan 0.000 0.543 30 E N -0.005 120.602 120.200 0.678 0.000 2.268 30 E HA 0.024 4.374 4.350 -0.000 0.000 0.195 30 E C 2.338 179.129 176.600 0.318 0.000 0.995 30 E CA 0.082 56.717 56.400 0.392 0.000 0.836 30 E CB -0.171 29.450 29.700 -0.132 0.000 0.763 30 E HN 0.444 nan 8.360 nan 0.000 0.491 31 L N 0.646 122.005 121.223 0.228 0.000 2.079 31 L HA -0.249 4.090 4.340 -0.000 0.000 0.210 31 L C 2.649 179.625 176.870 0.178 0.000 1.081 31 L CA 0.969 55.904 54.840 0.159 0.000 0.752 31 L CB -0.520 41.610 42.059 0.118 0.000 0.896 31 L HN 0.246 nan 8.230 nan 0.000 0.433 32 Q N -0.641 119.287 119.800 0.212 0.000 2.077 32 Q HA -0.274 4.065 4.340 -0.000 0.000 0.206 32 Q C 2.090 178.221 176.000 0.219 0.000 0.989 32 Q CA 2.155 58.036 55.803 0.130 0.000 0.853 32 Q CB -0.474 28.250 28.738 -0.024 0.000 0.907 32 Q HN 0.583 nan 8.270 nan 0.000 0.418 33 Y N 0.718 121.185 120.300 0.279 0.000 2.220 33 Y HA -0.113 4.437 4.550 -0.001 0.000 0.291 33 Y C 2.094 178.093 175.900 0.165 0.000 1.129 33 Y CA 1.062 59.327 58.100 0.275 0.000 1.161 33 Y CB -0.266 38.398 38.460 0.339 0.000 0.997 33 Y HN -0.013 nan 8.280 nan 0.000 0.522 34 L N -0.195 121.151 121.223 0.205 0.000 2.131 34 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 34 L C 2.693 179.550 176.870 -0.022 0.000 1.092 34 L CA 1.192 56.060 54.840 0.046 0.000 0.759 34 L CB -1.164 40.965 42.059 0.116 0.000 0.903 34 L HN 0.425 nan 8.230 nan 0.000 0.435 35 G N -0.813 108.000 108.800 0.022 0.000 2.448 35 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 35 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 35 G C 1.536 176.433 174.900 -0.005 0.000 1.127 35 G CA 0.356 45.463 45.100 0.012 0.000 0.766 35 G HN 0.414 nan 8.290 nan 0.000 0.552 36 Q N -0.489 119.278 119.800 -0.054 0.000 2.137 36 Q HA 0.062 4.402 4.340 -0.000 0.000 0.198 36 Q C 2.568 178.533 176.000 -0.058 0.000 0.960 36 Q CA 0.431 56.201 55.803 -0.056 0.000 0.847 36 Q CB -0.047 28.634 28.738 -0.095 0.000 0.915 36 Q HN 0.379 nan 8.270 nan 0.000 0.448 37 I N 0.755 121.227 120.570 -0.163 0.000 2.286 37 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 37 I C 2.290 178.382 176.117 -0.041 0.000 1.115 37 I CA 1.335 62.558 61.300 -0.129 0.000 1.392 37 I CB -0.942 36.955 38.000 -0.171 0.000 1.065 37 I HN 0.249 nan 8.210 nan 0.000 0.418 38 Q N 0.565 120.352 119.800 -0.022 0.000 2.020 38 Q HA -0.261 4.078 4.340 -0.000 0.000 0.202 38 Q C 2.374 178.386 176.000 0.021 0.000 0.982 38 Q CA 2.049 57.854 55.803 0.005 0.000 0.838 38 Q CB -0.463 28.285 28.738 0.018 0.000 0.899 38 Q HN 0.573 nan 8.270 nan 0.000 0.423 39 H N -0.556 118.489 119.070 -0.042 0.000 2.319 39 H HA -0.104 4.451 4.556 -0.000 0.000 0.299 39 H C 1.716 177.026 175.328 -0.029 0.000 1.092 39 H CA 2.204 58.231 56.048 -0.035 0.000 1.302 39 H CB -0.268 29.469 29.762 -0.041 0.000 1.373 39 H HN 0.326 nan 8.280 nan 0.000 0.497 40 I N -0.049 120.521 120.570 0.000 0.000 2.423 40 I HA -0.254 3.916 4.170 -0.000 0.000 0.254 40 I C 1.969 178.039 176.117 -0.078 0.000 1.151 40 I CA 0.957 62.232 61.300 -0.042 0.000 1.421 40 I CB -0.123 37.882 38.000 0.008 0.000 1.079 40 I HN 0.301 nan 8.210 nan 0.000 0.431 41 L N -0.343 120.842 121.223 -0.064 0.000 2.270 41 L HA -0.038 4.301 4.340 -0.000 0.000 0.210 41 L C 2.549 179.373 176.870 -0.077 0.000 1.104 41 L CA 0.591 55.400 54.840 -0.053 0.000 0.804 41 L CB -0.394 41.649 42.059 -0.027 0.000 0.937 41 L HN 0.173 nan 8.230 nan 0.000 0.450 42 R N -0.732 119.697 120.500 -0.119 0.000 2.254 42 R HA 0.065 4.405 4.340 -0.000 0.000 0.195 42 R C 0.873 177.071 176.300 -0.172 0.000 0.957 42 R CA 0.642 56.669 56.100 -0.122 0.000 1.024 42 R CB 0.361 30.601 30.300 -0.099 0.000 0.952 42 R HN 0.337 nan 8.270 nan 0.000 0.484 43 C N -0.547 118.587 119.300 -0.277 0.000 3.772 43 C HA 0.390 4.850 4.460 -0.000 0.000 0.293 43 C C 0.753 175.633 174.990 -0.183 0.000 1.659 43 C CA -0.662 58.195 59.018 -0.269 0.000 1.810 43 C CB 0.364 27.831 27.740 -0.455 0.000 3.059 43 C HN 0.356 nan 8.230 nan 0.000 0.617 44 G N 1.431 110.145 108.800 -0.143 0.000 2.358 44 G HA2 0.476 4.436 3.960 -0.000 0.000 0.273 44 G HA3 0.476 4.436 3.960 -0.000 0.000 0.273 44 G C -0.173 174.699 174.900 -0.046 0.000 1.215 44 G CA 0.336 45.395 45.100 -0.068 0.000 0.910 44 G HN 0.172 nan 8.290 nan 0.000 0.467 45 V N 3.392 123.290 119.914 -0.028 0.000 2.834 45 V HA 0.311 4.431 4.120 -0.000 0.000 0.301 45 V C 0.949 177.025 176.094 -0.031 0.000 1.066 45 V CA -0.847 61.437 62.300 -0.027 0.000 1.052 45 V CB 1.479 33.291 31.823 -0.019 0.000 1.021 45 V HN 0.700 nan 8.190 nan 0.000 0.480 46 R N 3.250 123.729 120.500 -0.035 0.000 2.442 46 R HA 0.375 4.714 4.340 -0.000 0.000 0.291 46 R C -0.509 175.761 176.300 -0.051 0.000 1.069 46 R CA 0.063 56.137 56.100 -0.043 0.000 1.022 46 R CB 0.373 30.651 30.300 -0.036 0.000 0.976 46 R HN 0.822 nan 8.270 nan 0.000 0.443 47 K N 2.210 122.568 120.400 -0.070 0.000 2.532 47 K HA 0.282 4.602 4.320 -0.000 0.000 0.265 47 K C -1.525 175.010 176.600 -0.109 0.000 0.948 47 K CA -0.724 55.513 56.287 -0.084 0.000 0.842 47 K CB 1.568 34.015 32.500 -0.089 0.000 1.392 47 K HN 0.432 nan 8.250 nan 0.000 0.436 48 D N 1.073 121.415 120.400 -0.097 0.000 2.299 48 D HA 0.232 4.872 4.640 -0.000 0.000 0.243 48 D C -0.774 175.462 176.300 -0.107 0.000 0.982 48 D CA -0.145 53.800 54.000 -0.093 0.000 0.924 48 D CB 1.651 42.419 40.800 -0.053 0.000 1.238 48 D HN 0.606 nan 8.370 nan 0.000 0.484 49 D N -1.080 119.270 120.400 -0.084 0.000 2.588 49 D HA 0.252 4.891 4.640 -0.000 0.000 0.268 49 D C 1.016 177.309 176.300 -0.011 0.000 1.176 49 D CA -0.587 53.375 54.000 -0.063 0.000 1.080 49 D CB 0.926 41.707 40.800 -0.030 0.000 1.186 49 D HN 0.098 nan 8.370 nan 0.000 0.619 50 R N -0.990 119.518 120.500 0.013 0.000 2.112 50 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 50 R C 2.235 178.547 176.300 0.019 0.000 1.137 50 R CA 2.776 58.888 56.100 0.020 0.000 0.944 50 R CB -0.932 29.391 30.300 0.038 0.000 0.857 50 R HN 0.792 nan 8.270 nan 0.000 0.435 51 T N -3.410 111.165 114.554 0.036 0.000 2.777 51 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 51 T C 1.487 176.200 174.700 0.023 0.000 1.040 51 T CA 1.312 63.431 62.100 0.031 0.000 1.141 51 T CB -0.018 68.879 68.868 0.048 0.000 0.868 51 T HN 0.497 nan 8.240 nan 0.000 0.444 52 G N -0.224 108.592 108.800 0.026 0.000 2.143 52 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.175 52 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.175 52 G C 0.748 175.663 174.900 0.025 0.000 1.004 52 G CA 0.458 45.565 45.100 0.011 0.000 0.671 52 G HN 0.513 nan 8.290 nan 0.000 0.512 53 T N 0.259 114.852 114.554 0.065 0.000 2.759 53 T HA 0.332 4.682 4.350 -0.000 0.000 0.269 53 T C 1.761 176.498 174.700 0.062 0.000 1.042 53 T CA 2.146 64.306 62.100 0.101 0.000 1.140 53 T CB -0.319 68.690 68.868 0.236 0.000 0.864 53 T HN 2.270 nan 8.240 nan 0.000 0.455 54 G N 1.259 110.058 108.800 -0.003 0.000 3.039 54 G HA2 0.168 4.128 3.960 -0.000 0.000 0.686 54 G HA3 0.168 4.128 3.960 -0.000 0.000 0.686 54 G C -0.205 174.619 174.900 -0.128 0.000 1.066 54 G CA -0.433 44.633 45.100 -0.057 0.000 0.774 54 G HN 0.892 nan 8.290 nan 0.000 0.591 55 T N -1.034 113.410 114.554 -0.184 0.000 2.731 55 T HA 0.769 5.119 4.350 -0.000 0.000 0.300 55 T C -0.594 174.033 174.700 -0.122 0.000 1.283 55 T CA -1.005 60.955 62.100 -0.233 0.000 1.005 55 T CB 1.789 70.390 68.868 -0.445 0.000 1.420 55 T HN 1.161 nan 8.240 nan 0.000 0.503 56 L N 1.771 122.947 121.223 -0.079 0.000 2.305 56 L HA 0.692 5.031 4.340 -0.000 0.000 0.284 56 L C -0.054 176.815 176.870 -0.002 0.000 1.013 56 L CA -0.704 54.113 54.840 -0.038 0.000 0.819 56 L CB 1.690 43.733 42.059 -0.027 0.000 1.227 56 L HN 0.860 nan 8.230 nan 0.000 0.417 57 S N 2.551 118.254 115.700 0.005 0.000 2.566 57 S HA 0.829 5.299 4.470 -0.000 0.000 0.298 57 S C -0.952 173.689 174.600 0.068 0.000 1.083 57 S CA -0.471 57.763 58.200 0.057 0.000 0.978 57 S CB 2.016 65.239 63.200 0.038 0.000 1.073 57 S HN 0.259 nan 8.310 nan 0.000 0.491 58 V N 3.562 123.545 119.914 0.115 0.000 2.760 58 V HA 0.514 4.634 4.120 -0.000 0.000 0.309 58 V C -1.257 174.954 176.094 0.195 0.000 1.077 58 V CA -0.751 61.634 62.300 0.142 0.000 0.910 58 V CB 1.822 33.742 31.823 0.161 0.000 1.008 58 V HN 0.881 nan 8.190 nan 0.000 0.424 59 F N 3.544 123.511 119.950 0.028 0.000 2.388 59 F HA 0.722 5.248 4.527 -0.000 0.000 0.358 59 F C 0.557 176.358 175.800 0.003 0.000 1.122 59 F CA 0.559 58.567 58.000 0.014 0.000 1.056 59 F CB 1.381 40.388 39.000 0.012 0.000 1.155 59 F HN 0.813 nan 8.300 nan 0.000 0.461 60 G N 7.147 115.592 108.800 -0.592 0.000 2.780 60 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.364 60 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.364 60 G C -1.211 173.521 174.900 -0.280 0.000 1.045 60 G CA -0.543 44.258 45.100 -0.499 0.000 1.202 60 G HN 0.667 nan 8.290 nan 0.000 0.534 61 M N 0.694 120.122 119.600 -0.287 0.000 2.593 61 M HA 0.693 5.173 4.480 -0.000 0.000 0.290 61 M C -0.320 175.825 176.300 -0.258 0.000 1.244 61 M CA -0.848 54.306 55.300 -0.244 0.000 0.857 61 M CB 2.901 35.377 32.600 -0.207 0.000 1.738 61 M HN 0.478 nan 8.290 nan 0.000 0.461 62 Q N 1.106 120.771 119.800 -0.225 0.000 2.284 62 Q HA 0.776 5.115 4.340 -0.000 0.000 0.269 62 Q C -2.191 173.689 176.000 -0.201 0.000 1.026 62 Q CA -0.467 55.204 55.803 -0.221 0.000 0.831 62 Q CB 2.709 31.328 28.738 -0.199 0.000 1.322 62 Q HN 0.880 nan 8.270 nan 0.000 0.419 63 A N 3.491 126.190 122.820 -0.202 0.000 2.401 63 A HA 0.822 5.142 4.320 -0.000 0.000 0.310 63 A C -1.424 175.906 177.584 -0.424 0.000 1.075 63 A CA -0.707 51.160 52.037 -0.283 0.000 0.746 63 A CB 1.810 20.687 19.000 -0.204 0.000 1.277 63 A HN 0.746 nan 8.150 nan 0.000 0.425 64 R N 1.030 121.213 120.500 -0.527 0.000 2.494 64 R HA 0.618 4.957 4.340 -0.000 0.000 0.305 64 R C -2.084 173.879 176.300 -0.561 0.000 0.959 64 R CA -0.343 55.502 56.100 -0.424 0.000 0.864 64 R CB 0.986 31.147 30.300 -0.231 0.000 1.159 64 R HN 0.696 nan 8.270 nan 0.000 0.446 65 Y N 1.404 121.724 120.300 0.034 0.000 2.338 65 Y HA 0.262 4.812 4.550 -0.001 0.000 0.333 65 Y C 0.270 176.206 175.900 0.060 0.000 0.968 65 Y CA -0.561 57.584 58.100 0.076 0.000 1.123 65 Y CB 2.302 40.822 38.460 0.101 0.000 1.165 65 Y HN 0.502 nan 8.280 nan 0.000 0.452 66 S N 3.028 118.833 115.700 0.175 0.000 2.564 66 S HA 0.342 4.812 4.470 -0.000 0.000 0.278 66 S C 0.507 175.169 174.600 0.103 0.000 1.333 66 S CA -0.231 58.041 58.200 0.120 0.000 1.048 66 S CB 0.359 63.618 63.200 0.099 0.000 0.900 66 S HN 0.772 nan 8.310 nan 0.000 0.505 67 L N 3.843 125.130 121.223 0.107 0.000 2.858 67 L HA 0.296 4.636 4.340 -0.000 0.000 0.251 67 L C 0.561 177.511 176.870 0.134 0.000 1.149 67 L CA -0.125 54.800 54.840 0.142 0.000 0.955 67 L CB 0.085 42.237 42.059 0.155 0.000 1.289 67 L HN 0.498 nan 8.230 nan 0.000 0.542 68 R N 1.860 122.412 120.500 0.087 0.000 2.345 68 R HA 0.054 4.393 4.340 -0.000 0.000 0.331 68 R C -0.523 175.837 176.300 0.099 0.000 1.067 68 R CA -0.137 56.005 56.100 0.070 0.000 0.962 68 R CB -0.090 30.242 30.300 0.053 0.000 0.987 68 R HN 0.107 nan 8.270 nan 0.000 0.451 69 D N 2.480 122.954 120.400 0.124 0.000 2.697 69 D HA -0.198 4.442 4.640 -0.000 0.000 0.238 69 D C -0.282 176.101 176.300 0.138 0.000 1.152 69 D CA 1.829 55.907 54.000 0.130 0.000 0.666 69 D CB -0.699 40.152 40.800 0.085 0.000 1.037 69 D HN 0.866 nan 8.370 nan 0.000 0.423 70 E N -1.508 118.804 120.200 0.186 0.000 2.382 70 E HA 0.487 4.837 4.350 -0.000 0.000 0.280 70 E C -1.635 175.047 176.600 0.136 0.000 1.161 70 E CA -1.020 55.466 56.400 0.144 0.000 0.905 70 E CB 0.715 30.492 29.700 0.128 0.000 1.268 70 E HN -0.030 nan 8.360 nan 0.000 0.426 71 F N 1.952 121.782 119.950 -0.199 0.000 2.539 71 F HA 0.470 4.997 4.527 -0.001 0.000 0.318 71 F C -2.288 173.092 175.800 -0.699 0.000 1.135 71 F CA -2.378 55.380 58.000 -0.404 0.000 0.915 71 F CB 2.507 41.198 39.000 -0.514 0.000 1.176 71 F HN 0.235 nan 8.300 nan 0.000 0.440 72 P HA 0.014 nan 4.420 nan 0.000 0.235 72 P C -0.658 176.062 177.300 -0.968 0.000 1.720 72 P CA 0.165 62.330 63.100 -1.557 0.000 1.003 72 P CB 0.069 31.120 31.700 -1.083 0.000 1.968 73 L N 2.800 123.713 121.223 -0.517 0.000 2.287 73 L HA 0.225 4.564 4.340 -0.000 0.000 0.280 73 L C 0.377 177.405 176.870 0.263 0.000 1.055 73 L CA -0.813 53.950 54.840 -0.128 0.000 0.863 73 L CB 0.071 41.957 42.059 -0.288 0.000 1.245 73 L HN 0.061 nan 8.230 nan 0.000 0.432 74 L N 3.389 124.746 121.223 0.223 0.000 2.640 74 L HA -0.082 4.258 4.340 -0.000 0.000 0.300 74 L C 1.431 178.500 176.870 0.331 0.000 1.259 74 L CA 0.959 55.964 54.840 0.276 0.000 0.879 74 L CB -0.022 42.015 42.059 -0.037 0.000 1.125 74 L HN 0.774 nan 8.230 nan 0.000 0.507 75 T N -4.351 110.329 114.554 0.210 0.000 3.000 75 T HA -0.061 4.289 4.350 -0.000 0.000 0.248 75 T C 1.558 176.337 174.700 0.133 0.000 1.034 75 T CA 0.425 62.622 62.100 0.161 0.000 1.060 75 T CB -0.142 68.764 68.868 0.063 0.000 0.983 75 T HN 0.742 nan 8.240 nan 0.000 0.482 76 T N -0.183 114.440 114.554 0.115 0.000 3.025 76 T HA 0.063 4.413 4.350 -0.000 0.000 0.270 76 T C 0.658 175.425 174.700 0.111 0.000 1.126 76 T CA 0.603 62.781 62.100 0.129 0.000 1.105 76 T CB -0.268 68.644 68.868 0.073 0.000 0.884 76 T HN 0.449 nan 8.240 nan 0.000 0.522 77 K N 0.997 121.466 120.400 0.115 0.000 2.575 77 K HA 0.315 4.635 4.320 -0.000 0.000 0.255 77 K C -1.280 175.402 176.600 0.136 0.000 0.953 77 K CA -0.665 55.685 56.287 0.105 0.000 0.840 77 K CB 2.112 34.666 32.500 0.091 0.000 1.303 77 K HN 0.104 nan 8.250 nan 0.000 0.438 78 R N 2.445 123.017 120.500 0.120 0.000 2.504 78 R HA 0.104 4.444 4.340 -0.000 0.000 0.291 78 R C -0.991 175.465 176.300 0.261 0.000 0.974 78 R CA 0.260 56.466 56.100 0.177 0.000 1.077 78 R CB -0.013 30.356 30.300 0.115 0.000 0.926 78 R HN 0.302 nan 8.270 nan 0.000 0.407 79 V N 6.524 126.668 119.914 0.384 0.000 2.532 79 V HA 0.223 4.343 4.120 -0.000 0.000 0.295 79 V C 0.159 176.529 176.094 0.461 0.000 1.041 79 V CA -0.713 61.806 62.300 0.364 0.000 0.926 79 V CB 1.187 33.183 31.823 0.289 0.000 0.992 79 V HN 0.702 nan 8.190 nan 0.000 0.457 80 F N 5.105 125.224 119.950 0.280 0.000 2.651 80 F HA 0.055 4.582 4.527 -0.000 0.000 0.367 80 F C 1.168 177.107 175.800 0.232 0.000 1.225 80 F CA -0.847 57.303 58.000 0.251 0.000 1.310 80 F CB -0.576 38.560 39.000 0.227 0.000 1.724 80 F HN 0.809 nan 8.300 nan 0.000 0.662 81 W N 3.904 125.216 121.300 0.020 0.000 2.290 81 W HA -0.360 4.300 4.660 -0.000 0.000 0.318 81 W C 1.937 178.221 176.519 -0.390 0.000 1.248 81 W CA 2.147 59.370 57.345 -0.203 0.000 1.263 81 W CB -0.142 29.225 29.460 -0.155 0.000 1.147 81 W HN 0.443 nan 8.180 nan 0.000 0.494 82 K N 0.302 120.296 120.400 -0.677 0.000 2.074 82 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 82 K C 2.227 178.192 176.600 -1.059 0.000 1.048 82 K CA 2.139 57.922 56.287 -0.839 0.000 0.926 82 K CB -0.920 31.270 32.500 -0.516 0.000 0.713 82 K HN 0.207 nan 8.250 nan 0.000 0.444 83 G N 0.724 108.554 108.800 -1.616 0.000 2.421 83 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 83 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 83 G C 1.516 176.217 174.900 -0.330 0.000 1.171 83 G CA 1.039 45.620 45.100 -0.865 0.000 0.775 83 G HN 0.207 nan 8.290 nan 0.000 0.543 84 V N 1.050 120.636 119.914 -0.548 0.000 2.233 84 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 84 V C 2.679 178.312 176.094 -0.768 0.000 1.050 84 V CA 1.801 63.593 62.300 -0.847 0.000 1.010 84 V CB -0.773 30.490 31.823 -0.934 0.000 0.637 84 V HN 0.361 nan 8.190 nan 0.000 0.444 85 L N 0.279 120.849 121.223 -1.089 0.000 1.990 85 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 85 L C 2.472 178.980 176.870 -0.602 0.000 1.072 85 L CA 2.048 56.286 54.840 -1.003 0.000 0.755 85 L CB -1.045 40.258 42.059 -1.260 0.000 0.889 85 L HN 0.316 nan 8.230 nan 0.000 0.432 86 E N -0.312 119.579 120.200 -0.514 0.000 2.072 86 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 86 E C 2.135 178.565 176.600 -0.283 0.000 0.985 86 E CA 1.258 57.458 56.400 -0.334 0.000 0.801 86 E CB -0.183 29.332 29.700 -0.307 0.000 0.750 86 E HN 0.672 nan 8.360 nan 0.000 0.452 87 E N 0.721 120.737 120.200 -0.307 0.000 2.110 87 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 87 E C 2.275 178.513 176.600 -0.603 0.000 0.988 87 E CA 0.408 56.594 56.400 -0.356 0.000 0.804 87 E CB -0.003 29.631 29.700 -0.110 0.000 0.745 87 E HN 0.174 nan 8.360 nan 0.000 0.458 88 L N 0.633 121.617 121.223 -0.399 0.000 2.027 88 L HA -0.177 4.162 4.340 -0.000 0.000 0.206 88 L C 2.484 179.262 176.870 -0.153 0.000 1.074 88 L CA 0.922 55.618 54.840 -0.239 0.000 0.745 88 L CB -0.179 41.727 42.059 -0.255 0.000 0.898 88 L HN 0.255 nan 8.230 nan 0.000 0.433 89 L N -1.608 119.516 121.223 -0.164 0.000 2.127 89 L HA -0.275 4.065 4.340 -0.000 0.000 0.211 89 L C 2.341 179.212 176.870 0.002 0.000 1.089 89 L CA 1.383 56.196 54.840 -0.045 0.000 0.757 89 L CB -0.679 41.358 42.059 -0.036 0.000 0.899 89 L HN 0.475 nan 8.230 nan 0.000 0.434 90 W N 0.771 121.890 121.300 -0.301 0.000 2.355 90 W HA -0.224 4.436 4.660 -0.001 0.000 0.309 90 W C 2.238 178.614 176.519 -0.237 0.000 1.206 90 W CA 1.338 58.489 57.345 -0.322 0.000 1.284 90 W CB -0.430 28.723 29.460 -0.512 0.000 1.145 90 W HN 0.006 nan 8.180 nan 0.000 0.502 91 F N 0.585 120.361 119.950 -0.288 0.000 2.113 91 F HA -0.219 4.307 4.527 -0.001 0.000 0.297 91 F C 2.390 178.030 175.800 -0.266 0.000 1.103 91 F CA 1.051 58.727 58.000 -0.540 0.000 1.248 91 F CB -1.617 36.952 39.000 -0.718 0.000 0.999 91 F HN -0.211 nan 8.300 nan 0.000 0.475 92 I N 0.535 121.188 120.570 0.138 0.000 2.185 92 I HA -0.346 3.824 4.170 -0.000 0.000 0.246 92 I C 2.107 178.289 176.117 0.107 0.000 1.088 92 I CA 1.661 63.077 61.300 0.193 0.000 1.347 92 I CB -1.352 36.753 38.000 0.175 0.000 1.041 92 I HN 0.245 nan 8.210 nan 0.000 0.415 93 K N 0.286 120.709 120.400 0.039 0.000 2.209 93 K HA -0.041 4.278 4.320 -0.000 0.000 0.204 93 K C 1.390 178.015 176.600 0.042 0.000 1.048 93 K CA 0.956 57.268 56.287 0.042 0.000 0.940 93 K CB -0.207 32.313 32.500 0.033 0.000 0.729 93 K HN 0.567 nan 8.250 nan 0.000 0.451 94 G N 1.370 110.151 108.800 -0.032 0.000 2.131 94 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.223 94 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.223 94 G C 0.017 174.913 174.900 -0.006 0.000 0.990 94 G CA 0.264 45.379 45.100 0.025 0.000 0.671 94 G HN 0.305 nan 8.290 nan 0.000 0.521 95 S N 0.114 115.683 115.700 -0.218 0.000 2.565 95 S HA 0.586 5.055 4.470 -0.000 0.000 0.276 95 S C 1.309 175.667 174.600 -0.404 0.000 1.326 95 S CA 1.132 59.196 58.200 -0.226 0.000 1.045 95 S CB 0.854 63.932 63.200 -0.204 0.000 0.918 95 S HN 1.258 nan 8.310 nan 0.000 0.505 96 T N 1.107 115.606 114.554 -0.092 0.000 3.339 96 T HA 0.286 4.635 4.350 -0.000 0.000 0.292 96 T C -0.372 174.411 174.700 0.139 0.000 1.012 96 T CA -0.734 61.314 62.100 -0.087 0.000 0.937 96 T CB -0.568 68.246 68.868 -0.090 0.000 1.164 96 T HN 0.483 nan 8.240 nan 0.000 0.509 97 N N 0.930 119.814 118.700 0.306 0.000 2.479 97 N HA 0.619 5.359 4.740 -0.000 0.000 0.261 97 N C 1.162 176.858 175.510 0.308 0.000 0.979 97 N CA -0.243 52.976 53.050 0.281 0.000 0.930 97 N CB 1.542 40.146 38.487 0.195 0.000 1.172 97 N HN 0.145 nan 8.380 nan 0.000 0.499 98 A N 4.155 127.075 122.820 0.167 0.000 2.032 98 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 98 A C 1.886 179.402 177.584 -0.115 0.000 1.165 98 A CA 1.267 53.283 52.037 -0.035 0.000 0.645 98 A CB -0.320 18.720 19.000 0.067 0.000 0.807 98 A HN 0.665 nan 8.150 nan 0.000 0.453 99 K N -0.210 120.181 120.400 -0.015 0.000 2.057 99 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 99 K C 1.799 178.367 176.600 -0.054 0.000 1.049 99 K CA 1.534 57.806 56.287 -0.025 0.000 0.931 99 K CB -0.525 31.985 32.500 0.017 0.000 0.714 99 K HN 0.751 nan 8.250 nan 0.000 0.440 100 E N 0.591 120.787 120.200 -0.006 0.000 2.204 100 E HA -0.114 4.235 4.350 -0.000 0.000 0.195 100 E C 1.779 178.283 176.600 -0.160 0.000 0.990 100 E CA 0.472 56.878 56.400 0.011 0.000 0.821 100 E CB 0.132 29.948 29.700 0.193 0.000 0.750 100 E HN 0.108 nan 8.360 nan 0.000 0.477 101 L N -0.190 120.751 121.223 -0.470 0.000 2.307 101 L HA -0.017 4.322 4.340 -0.000 0.000 0.211 101 L C 2.317 178.964 176.870 -0.372 0.000 1.099 101 L CA 0.761 55.172 54.840 -0.714 0.000 0.816 101 L CB -0.237 40.879 42.059 -1.572 0.000 0.952 101 L HN 0.131 nan 8.230 nan 0.000 0.455 102 S N 0.246 115.791 115.700 -0.258 0.000 2.355 102 S HA -0.129 4.341 4.470 -0.000 0.000 0.222 102 S C 1.599 176.146 174.600 -0.088 0.000 1.031 102 S CA 1.331 59.451 58.200 -0.134 0.000 0.993 102 S CB -0.202 62.946 63.200 -0.087 0.000 0.859 102 S HN 0.634 nan 8.310 nan 0.000 0.453 103 S N 0.540 116.192 115.700 -0.080 0.000 3.120 103 S HA 0.272 4.741 4.470 -0.000 0.000 0.259 103 S C 0.544 175.113 174.600 -0.051 0.000 1.191 103 S CA -0.255 57.917 58.200 -0.048 0.000 1.257 103 S CB -0.213 62.969 63.200 -0.030 0.000 0.964 103 S HN 0.367 nan 8.310 nan 0.000 0.473 104 K N -0.576 119.786 120.400 -0.064 0.000 2.608 104 K HA 0.251 4.570 4.320 -0.000 0.000 0.214 104 K C 1.114 177.692 176.600 -0.037 0.000 1.469 104 K CA 0.550 56.800 56.287 -0.062 0.000 1.012 104 K CB 0.789 33.225 32.500 -0.105 0.000 1.211 104 K HN 0.539 nan 8.250 nan 0.000 0.627 105 G N 1.303 110.094 108.800 -0.015 0.000 2.195 105 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.224 105 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.224 105 G C -0.060 174.901 174.900 0.101 0.000 0.990 105 G CA 0.059 45.182 45.100 0.039 0.000 0.639 105 G HN 0.021 nan 8.290 nan 0.000 0.514 106 V N 2.145 122.086 119.914 0.045 0.000 2.333 106 V HA 0.489 4.609 4.120 -0.000 0.000 0.274 106 V C 0.741 176.844 176.094 0.014 0.000 1.028 106 V CA -0.463 61.900 62.300 0.104 0.000 0.851 106 V CB 1.506 33.322 31.823 -0.012 0.000 1.000 106 V HN 0.195 nan 8.190 nan 0.000 0.456 107 K N 4.221 124.642 120.400 0.035 0.000 2.358 107 K HA 0.238 4.557 4.320 -0.000 0.000 0.200 107 K C 1.562 178.153 176.600 -0.015 0.000 1.030 107 K CA 0.151 56.430 56.287 -0.014 0.000 1.097 107 K CB 0.294 32.777 32.500 -0.029 0.000 0.862 107 K HN 0.848 nan 8.250 nan 0.000 0.534 108 I N -3.151 117.423 120.570 0.007 0.000 2.874 108 I HA -0.154 4.016 4.170 -0.000 0.000 0.271 108 I C 0.712 176.743 176.117 -0.143 0.000 1.263 108 I CA 1.358 62.615 61.300 -0.071 0.000 1.443 108 I CB -0.246 37.711 38.000 -0.071 0.000 1.100 108 I HN 0.029 nan 8.210 nan 0.000 0.480 109 W N 0.677 121.883 121.300 -0.157 0.000 2.714 109 W HA 0.226 4.886 4.660 -0.000 0.000 0.353 109 W C 1.661 178.097 176.519 -0.138 0.000 0.999 109 W CA -0.363 56.896 57.345 -0.143 0.000 1.629 109 W CB 0.298 29.635 29.460 -0.205 0.000 1.106 109 W HN 0.003 nan 8.180 nan 0.000 0.545 110 D N 0.421 120.850 120.400 0.047 0.000 2.178 110 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 110 D C 2.215 178.505 176.300 -0.016 0.000 0.974 110 D CA 1.555 55.564 54.000 0.015 0.000 0.841 110 D CB -0.414 40.383 40.800 -0.005 0.000 0.953 110 D HN 0.126 nan 8.370 nan 0.000 0.478 111 A N 1.258 124.041 122.820 -0.062 0.000 1.978 111 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 111 A C 1.909 179.358 177.584 -0.226 0.000 1.170 111 A CA 1.264 53.253 52.037 -0.080 0.000 0.636 111 A CB -0.374 18.573 19.000 -0.089 0.000 0.810 111 A HN 0.171 nan 8.150 nan 0.000 0.448 112 N N -0.692 117.799 118.700 -0.349 0.000 2.412 112 N HA -0.015 4.724 4.740 -0.000 0.000 0.184 112 N C 1.399 176.762 175.510 -0.244 0.000 1.101 112 N CA 0.905 53.566 53.050 -0.649 0.000 0.881 112 N CB 0.155 38.382 38.487 -0.435 0.000 0.969 112 N HN 0.503 nan 8.380 nan 0.000 0.459 113 G N 0.292 109.064 108.800 -0.047 0.000 3.126 113 G HA2 -0.032 3.927 3.960 -0.000 0.000 0.224 113 G HA3 -0.032 3.927 3.960 -0.000 0.000 0.224 113 G C 0.641 175.586 174.900 0.075 0.000 1.142 113 G CA -0.086 45.044 45.100 0.050 0.000 0.759 113 G HN 0.269 nan 8.290 nan 0.000 0.550 114 S N -0.050 115.698 115.700 0.080 0.000 2.572 114 S HA 0.068 4.537 4.470 -0.000 0.000 0.262 114 S C 1.569 176.255 174.600 0.143 0.000 1.375 114 S CA 0.200 58.468 58.200 0.114 0.000 0.996 114 S CB 1.219 64.506 63.200 0.145 0.000 0.892 114 S HN 0.182 nan 8.310 nan 0.000 0.562 115 R N 0.918 121.487 120.500 0.115 0.000 2.090 115 R HA 0.006 4.346 4.340 -0.000 0.000 0.228 115 R C 1.420 177.793 176.300 0.122 0.000 1.110 115 R CA 2.223 58.387 56.100 0.106 0.000 0.973 115 R CB -1.101 29.244 30.300 0.074 0.000 0.869 115 R HN 0.863 nan 8.270 nan 0.000 0.440 116 D N -0.894 119.579 120.400 0.123 0.000 2.137 116 D HA -0.069 4.571 4.640 -0.000 0.000 0.202 116 D C 1.369 177.747 176.300 0.129 0.000 0.970 116 D CA 1.035 55.093 54.000 0.098 0.000 0.837 116 D CB -0.245 40.593 40.800 0.063 0.000 0.981 116 D HN 0.112 nan 8.370 nan 0.000 0.475 117 F N 1.205 121.187 119.950 0.054 0.000 2.120 117 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 117 F C 1.823 177.686 175.800 0.104 0.000 1.095 117 F CA 1.158 59.198 58.000 0.068 0.000 1.249 117 F CB -0.226 38.818 39.000 0.074 0.000 0.995 117 F HN -0.063 nan 8.300 nan 0.000 0.480 118 L N -0.533 120.930 121.223 0.401 0.000 2.017 118 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 118 L C 2.168 179.192 176.870 0.257 0.000 1.073 118 L CA 1.695 56.760 54.840 0.376 0.000 0.745 118 L CB -0.867 41.362 42.059 0.283 0.000 0.894 118 L HN 0.075 nan 8.230 nan 0.000 0.432 119 D N -0.807 119.680 120.400 0.145 0.000 2.178 119 D HA -0.158 4.482 4.640 -0.000 0.000 0.202 119 D C 2.319 178.606 176.300 -0.022 0.000 0.974 119 D CA 1.421 55.452 54.000 0.053 0.000 0.841 119 D CB 0.001 40.826 40.800 0.042 0.000 0.953 119 D HN 0.205 nan 8.370 nan 0.000 0.478 120 S N 0.441 116.123 115.700 -0.031 0.000 2.387 120 S HA -0.129 4.341 4.470 -0.000 0.000 0.230 120 S C 1.990 176.503 174.600 -0.144 0.000 1.035 120 S CA 0.829 58.956 58.200 -0.121 0.000 1.014 120 S CB -0.145 62.903 63.200 -0.253 0.000 0.836 120 S HN 0.222 nan 8.310 nan 0.000 0.466 121 L N -0.209 120.940 121.223 -0.125 0.000 2.477 121 L HA 0.335 4.675 4.340 -0.000 0.000 0.220 121 L C 1.600 178.171 176.870 -0.498 0.000 1.106 121 L CA 0.451 55.153 54.840 -0.230 0.000 0.851 121 L CB -0.172 41.840 42.059 -0.078 0.000 0.994 121 L HN 0.571 nan 8.230 nan 0.000 0.462 122 G N -0.067 108.462 108.800 -0.452 0.000 2.186 122 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.130 122 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.130 122 G C -0.358 174.248 174.900 -0.491 0.000 1.031 122 G CA -0.770 44.059 45.100 -0.452 0.000 0.697 122 G HN 0.094 nan 8.290 nan 0.000 0.494 123 F N 1.396 121.374 119.950 0.047 0.000 2.449 123 F HA 0.540 5.067 4.527 -0.000 0.000 0.344 123 F C 1.247 177.076 175.800 0.049 0.000 1.180 123 F CA -0.524 57.507 58.000 0.052 0.000 1.209 123 F CB 1.163 40.206 39.000 0.072 0.000 1.440 123 F HN 0.012 nan 8.300 nan 0.000 0.526 124 S N -0.300 115.498 115.700 0.164 0.000 2.406 124 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 124 S C 2.002 176.663 174.600 0.102 0.000 1.030 124 S CA 1.182 59.448 58.200 0.109 0.000 0.958 124 S CB 0.000 63.236 63.200 0.060 0.000 0.811 124 S HN 0.558 nan 8.310 nan 0.000 0.489 125 T N 1.512 116.129 114.554 0.104 0.000 3.007 125 T HA -0.023 4.327 4.350 -0.000 0.000 0.270 125 T C 0.892 175.633 174.700 0.069 0.000 1.107 125 T CA 0.614 62.758 62.100 0.073 0.000 1.118 125 T CB -0.089 68.818 68.868 0.065 0.000 0.889 125 T HN 0.234 nan 8.240 nan 0.000 0.506 126 R N 2.259 122.822 120.500 0.104 0.000 2.389 126 R HA 0.079 4.419 4.340 -0.000 0.000 0.295 126 R C -0.266 176.076 176.300 0.070 0.000 1.075 126 R CA -0.364 55.780 56.100 0.073 0.000 1.005 126 R CB 0.479 30.826 30.300 0.078 0.000 0.987 126 R HN 0.185 nan 8.270 nan 0.000 0.452 127 E N 2.943 123.169 120.200 0.044 0.000 2.373 127 E HA -0.060 4.290 4.350 -0.000 0.000 0.267 127 E C -0.362 176.273 176.600 0.058 0.000 1.032 127 E CA -0.022 56.404 56.400 0.044 0.000 0.889 127 E CB 0.672 30.389 29.700 0.028 0.000 0.984 127 E HN 0.570 nan 8.360 nan 0.000 0.425 128 E N 0.182 120.419 120.200 0.061 0.000 2.502 128 E HA 0.035 4.385 4.350 -0.000 0.000 0.261 128 E C 0.840 177.479 176.600 0.065 0.000 0.974 128 E CA 1.045 57.486 56.400 0.069 0.000 0.936 128 E CB 0.102 29.839 29.700 0.061 0.000 0.926 128 E HN 0.696 nan 8.360 nan 0.000 0.459 129 G N 4.312 113.156 108.800 0.074 0.000 2.349 129 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.213 129 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.213 129 G C 0.096 175.054 174.900 0.095 0.000 1.044 129 G CA 0.030 45.176 45.100 0.078 0.000 0.633 129 G HN 0.703 nan 8.290 nan 0.000 0.506 130 D N 1.398 121.847 120.400 0.081 0.000 2.451 130 D HA 0.260 4.900 4.640 -0.000 0.000 0.254 130 D C 1.662 177.993 176.300 0.051 0.000 1.204 130 D CA 0.219 54.265 54.000 0.076 0.000 0.896 130 D CB 0.451 41.284 40.800 0.055 0.000 1.136 130 D HN 0.337 nan 8.370 nan 0.000 0.499 131 L N 3.212 124.464 121.223 0.049 0.000 2.529 131 L HA 0.239 4.578 4.340 -0.000 0.000 0.223 131 L C 1.543 178.328 176.870 -0.141 0.000 1.113 131 L CA 0.359 55.215 54.840 0.027 0.000 0.861 131 L CB -0.313 41.820 42.059 0.123 0.000 1.012 131 L HN 0.685 nan 8.230 nan 0.000 0.461 132 G N 0.769 109.422 108.800 -0.245 0.000 2.610 132 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.304 132 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.304 132 G C -2.584 171.663 174.900 -1.088 0.000 1.309 132 G CA -0.518 44.215 45.100 -0.612 0.000 0.906 132 G HN -0.051 nan 8.290 nan 0.000 0.521 133 P HA 0.305 nan 4.420 nan 0.000 0.232 133 P C 1.057 178.046 177.300 -0.518 0.000 1.738 133 P CA 0.617 62.982 63.100 -1.225 0.000 0.948 133 P CB -0.507 30.524 31.700 -1.116 0.000 1.943 134 V N -2.005 117.649 119.914 -0.433 0.000 3.698 134 V HA 0.050 4.170 4.120 -0.000 0.000 0.280 134 V C 1.591 177.481 176.094 -0.341 0.000 0.995 134 V CA -0.269 61.819 62.300 -0.353 0.000 1.000 134 V CB -0.981 30.694 31.823 -0.246 0.000 1.248 134 V HN 0.043 nan 8.190 nan 0.000 0.429 135 Y N 1.696 121.791 120.300 -0.343 0.000 1.811 135 Y HA -0.284 4.265 4.550 -0.000 0.000 0.212 135 Y C 2.776 178.231 175.900 -0.741 0.000 1.097 135 Y CA 3.102 60.794 58.100 -0.681 0.000 0.992 135 Y CB -1.776 35.917 38.460 -1.278 0.000 0.836 135 Y HN 0.830 nan 8.280 nan 0.000 0.539 136 G N -0.795 107.689 108.800 -0.526 0.000 2.732 136 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.222 136 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.222 136 G C 1.644 176.467 174.900 -0.129 0.000 1.203 136 G CA 1.511 46.393 45.100 -0.362 0.000 0.780 136 G HN 0.430 nan 8.290 nan 0.000 0.621 137 F N 1.457 121.271 119.950 -0.227 0.000 2.087 137 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 137 F C 3.038 178.818 175.800 -0.032 0.000 1.100 137 F CA 2.385 60.320 58.000 -0.108 0.000 1.226 137 F CB -0.177 38.654 39.000 -0.281 0.000 0.983 137 F HN 0.121 nan 8.300 nan 0.000 0.479 138 Q N -0.838 118.989 119.800 0.044 0.000 2.181 138 Q HA -0.226 4.114 4.340 -0.000 0.000 0.205 138 Q C 2.085 178.273 176.000 0.314 0.000 0.980 138 Q CA 1.619 57.517 55.803 0.159 0.000 0.862 138 Q CB -0.946 27.928 28.738 0.227 0.000 0.905 138 Q HN 0.558 nan 8.270 nan 0.000 0.429 139 W N 0.782 122.085 121.300 0.004 0.000 2.436 139 W HA -0.023 4.637 4.660 -0.000 0.000 0.284 139 W C 1.833 178.276 176.519 -0.127 0.000 1.225 139 W CA 0.544 57.883 57.345 -0.010 0.000 1.271 139 W CB -0.014 29.452 29.460 0.010 0.000 1.114 139 W HN 0.136 nan 8.180 nan 0.000 0.559 140 R N -1.253 119.193 120.500 -0.090 0.000 2.307 140 R HA 0.112 4.452 4.340 -0.000 0.000 0.200 140 R C 0.155 175.904 176.300 -0.919 0.000 0.893 140 R CA 0.631 56.446 56.100 -0.476 0.000 1.042 140 R CB -0.497 29.446 30.300 -0.595 0.000 1.059 140 R HN 0.290 nan 8.270 nan 0.000 0.530 141 H N -0.690 118.187 119.070 -0.322 0.000 2.924 141 H HA 0.157 4.713 4.556 -0.000 0.000 0.229 141 H C -0.649 174.416 175.328 -0.440 0.000 1.345 141 H CA -0.921 54.849 56.048 -0.463 0.000 1.044 141 H CB -0.433 28.792 29.762 -0.894 0.000 2.221 141 H HN -0.057 nan 8.280 nan 0.000 0.574 142 F N 2.212 122.034 119.950 -0.213 0.000 2.604 142 F HA 0.212 4.739 4.527 -0.000 0.000 0.393 142 F C 1.482 177.264 175.800 -0.030 0.000 1.043 142 F CA 2.135 60.082 58.000 -0.089 0.000 1.227 142 F CB 0.511 39.505 39.000 -0.009 0.000 1.016 142 F HN 0.589 nan 8.300 nan 0.000 0.556 143 G N 3.576 111.948 108.800 -0.713 0.000 2.159 143 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.256 143 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.256 143 G C -0.029 174.830 174.900 -0.070 0.000 0.977 143 G CA -0.058 44.840 45.100 -0.338 0.000 0.652 143 G HN 1.360 nan 8.290 nan 0.000 0.531 144 A N 0.249 123.057 122.820 -0.019 0.000 2.301 144 A HA 0.648 4.968 4.320 -0.000 0.000 0.298 144 A C 0.587 178.328 177.584 0.261 0.000 1.185 144 A CA 0.319 52.432 52.037 0.127 0.000 0.830 144 A CB 0.538 19.605 19.000 0.112 0.000 1.112 144 A HN 0.693 nan 8.150 nan 0.000 0.508 145 E N 2.386 122.709 120.200 0.205 0.000 2.606 145 E HA -0.073 4.277 4.350 -0.000 0.000 0.248 145 E C -1.071 175.688 176.600 0.265 0.000 1.005 145 E CA 0.198 56.706 56.400 0.180 0.000 0.946 145 E CB 0.130 29.904 29.700 0.122 0.000 0.928 145 E HN 0.568 nan 8.360 nan 0.000 0.494 146 Y N 4.838 125.130 120.300 -0.012 0.000 2.304 146 Y HA 0.144 4.693 4.550 -0.001 0.000 0.327 146 Y C 0.638 176.509 175.900 -0.049 0.000 1.209 146 Y CA 0.110 58.086 58.100 -0.207 0.000 1.299 146 Y CB 0.962 39.087 38.460 -0.559 0.000 1.249 146 Y HN 0.597 nan 8.280 nan 0.000 0.519 147 R N 1.160 121.215 120.500 -0.742 0.000 3.199 147 R HA 0.234 4.574 4.340 -0.000 0.000 0.158 147 R C -0.903 174.930 176.300 -0.779 0.000 1.302 147 R CA 0.503 56.285 56.100 -0.530 0.000 1.139 147 R CB 0.346 30.486 30.300 -0.266 0.000 1.304 147 R HN 0.822 nan 8.270 nan 0.000 0.483 148 D N -0.179 119.765 120.400 -0.759 0.000 2.599 148 D HA 0.037 4.677 4.640 -0.000 0.000 0.252 148 D C 0.584 176.742 176.300 -0.237 0.000 1.232 148 D CA -0.472 53.246 54.000 -0.470 0.000 0.819 148 D CB 1.207 41.875 40.800 -0.220 0.000 1.401 148 D HN 0.128 nan 8.370 nan 0.000 0.429 149 M N -0.421 119.170 119.600 -0.015 0.000 2.149 149 M HA -0.058 4.422 4.480 -0.000 0.000 0.261 149 M C -0.029 176.319 176.300 0.081 0.000 1.064 149 M CA 1.437 56.804 55.300 0.111 0.000 1.102 149 M CB -0.225 32.441 32.600 0.111 0.000 1.369 149 M HN 0.095 nan 8.290 nan 0.000 0.408 150 E N 2.421 122.626 120.200 0.008 0.000 2.026 150 E HA 0.387 4.737 4.350 -0.000 0.000 0.253 150 E C -0.860 175.691 176.600 -0.082 0.000 1.056 150 E CA -0.050 56.343 56.400 -0.012 0.000 0.927 150 E CB 0.460 30.151 29.700 -0.014 0.000 1.172 150 E HN 0.430 nan 8.360 nan 0.000 0.445 151 S N 1.622 117.251 115.700 -0.117 0.000 2.588 151 S HA 0.199 4.669 4.470 -0.000 0.000 0.269 151 S C -1.801 172.556 174.600 -0.405 0.000 1.157 151 S CA -0.903 57.114 58.200 -0.305 0.000 0.824 151 S CB 1.798 64.704 63.200 -0.489 0.000 1.126 151 S HN 0.328 nan 8.310 nan 0.000 0.464 152 D N 0.924 121.048 120.400 -0.460 0.000 2.177 152 D HA 0.322 4.962 4.640 -0.000 0.000 0.247 152 D C -0.780 175.174 176.300 -0.576 0.000 1.063 152 D CA -0.116 53.674 54.000 -0.350 0.000 0.867 152 D CB 0.821 41.514 40.800 -0.178 0.000 1.168 152 D HN 0.672 nan 8.370 nan 0.000 0.445 153 Y N 1.005 121.229 120.300 -0.126 0.000 2.675 153 Y HA 0.136 4.686 4.550 -0.001 0.000 0.248 153 Y C 0.964 176.798 175.900 -0.110 0.000 1.161 153 Y CA -0.596 57.364 58.100 -0.234 0.000 1.203 153 Y CB 0.790 38.837 38.460 -0.688 0.000 1.262 153 Y HN 0.199 nan 8.280 nan 0.000 0.544 154 S N 0.645 116.403 115.700 0.096 0.000 2.573 154 S HA 0.195 4.665 4.470 -0.000 0.000 0.297 154 S C 1.346 176.025 174.600 0.133 0.000 1.280 154 S CA 1.113 59.401 58.200 0.146 0.000 1.061 154 S CB 0.206 63.457 63.200 0.084 0.000 0.812 154 S HN 0.857 nan 8.310 nan 0.000 0.500 155 G N 2.410 111.296 108.800 0.144 0.000 2.233 155 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.270 155 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.270 155 G C -0.198 174.776 174.900 0.123 0.000 1.011 155 G CA 0.286 45.452 45.100 0.109 0.000 0.762 155 G HN 0.692 nan 8.290 nan 0.000 0.511 156 Q N -0.686 119.227 119.800 0.187 0.000 2.333 156 Q HA 0.572 4.912 4.340 -0.000 0.000 0.267 156 Q C 0.621 176.728 176.000 0.179 0.000 1.012 156 Q CA -0.242 55.666 55.803 0.176 0.000 0.824 156 Q CB 2.090 30.950 28.738 0.204 0.000 1.290 156 Q HN 1.515 nan 8.270 nan 0.000 0.449 157 G N 0.255 109.124 108.800 0.115 0.000 2.860 157 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.553 157 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.553 157 G C -0.630 174.321 174.900 0.084 0.000 1.439 157 G CA -0.840 44.311 45.100 0.085 0.000 0.879 157 G HN 0.468 nan 8.290 nan 0.000 0.545 158 V N 1.316 121.302 119.914 0.119 0.000 2.408 158 V HA 0.295 4.414 4.120 -0.000 0.000 0.267 158 V C 0.561 176.675 176.094 0.034 0.000 1.047 158 V CA 0.218 62.574 62.300 0.093 0.000 0.937 158 V CB 1.546 33.445 31.823 0.126 0.000 0.999 158 V HN 0.755 nan 8.190 nan 0.000 0.472 159 D N 4.590 124.981 120.400 -0.016 0.000 2.470 159 D HA 0.114 4.753 4.640 -0.000 0.000 0.226 159 D C 1.215 177.499 176.300 -0.028 0.000 1.196 159 D CA 0.175 54.138 54.000 -0.062 0.000 0.979 159 D CB 0.818 41.578 40.800 -0.068 0.000 1.059 159 D HN 0.622 nan 8.370 nan 0.000 0.515 160 Q N 1.671 121.466 119.800 -0.009 0.000 2.030 160 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 160 Q C 1.814 177.780 176.000 -0.057 0.000 0.986 160 Q CA 0.863 56.647 55.803 -0.031 0.000 0.843 160 Q CB -0.003 28.716 28.738 -0.033 0.000 0.904 160 Q HN 0.418 nan 8.270 nan 0.000 0.420 161 L N 1.288 122.474 121.223 -0.062 0.000 1.997 161 L HA -0.301 4.038 4.340 -0.000 0.000 0.216 161 L C 2.409 179.237 176.870 -0.070 0.000 1.074 161 L CA 2.193 56.977 54.840 -0.094 0.000 0.763 161 L CB -0.751 41.300 42.059 -0.012 0.000 0.890 161 L HN 0.200 nan 8.230 nan 0.000 0.434 162 Q N -0.154 119.624 119.800 -0.037 0.000 2.119 162 Q HA -0.231 4.109 4.340 -0.000 0.000 0.201 162 Q C 2.347 178.322 176.000 -0.041 0.000 0.972 162 Q CA 1.988 57.773 55.803 -0.031 0.000 0.847 162 Q CB -0.324 28.405 28.738 -0.015 0.000 0.903 162 Q HN 0.559 nan 8.270 nan 0.000 0.433 163 K N -0.847 119.530 120.400 -0.038 0.000 2.063 163 K HA -0.121 4.198 4.320 -0.000 0.000 0.208 163 K C 1.895 178.468 176.600 -0.045 0.000 1.048 163 K CA 1.422 57.689 56.287 -0.034 0.000 0.928 163 K CB -0.112 32.373 32.500 -0.026 0.000 0.713 163 K HN 0.136 nan 8.250 nan 0.000 0.442 164 V N 2.111 121.988 119.914 -0.061 0.000 2.255 164 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 164 V C 2.362 178.379 176.094 -0.128 0.000 1.051 164 V CA 1.689 63.939 62.300 -0.084 0.000 1.018 164 V CB -0.388 31.363 31.823 -0.119 0.000 0.641 164 V HN 0.336 nan 8.190 nan 0.000 0.445 165 I N 0.213 120.701 120.570 -0.137 0.000 2.118 165 I HA -0.258 3.912 4.170 -0.000 0.000 0.241 165 I C 2.348 178.416 176.117 -0.081 0.000 1.070 165 I CA 1.942 63.170 61.300 -0.121 0.000 1.327 165 I CB -1.534 36.420 38.000 -0.076 0.000 1.034 165 I HN 0.354 nan 8.210 nan 0.000 0.405 166 D N 0.960 121.325 120.400 -0.058 0.000 2.106 166 D HA -0.162 4.477 4.640 -0.000 0.000 0.191 166 D C 2.207 178.481 176.300 -0.043 0.000 0.997 166 D CA 2.117 56.091 54.000 -0.043 0.000 0.834 166 D CB -0.515 40.267 40.800 -0.031 0.000 0.956 166 D HN 0.316 nan 8.370 nan 0.000 0.448 167 T N 1.255 115.784 114.554 -0.042 0.000 2.674 167 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 167 T C 2.266 176.941 174.700 -0.042 0.000 1.039 167 T CA 0.697 62.777 62.100 -0.034 0.000 1.150 167 T CB -0.368 68.487 68.868 -0.021 0.000 0.864 167 T HN 0.170 nan 8.240 nan 0.000 0.427 168 I N 0.797 121.330 120.570 -0.061 0.000 2.315 168 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 168 I C 2.531 178.611 176.117 -0.062 0.000 1.125 168 I CA 1.437 62.696 61.300 -0.068 0.000 1.392 168 I CB -0.321 37.612 38.000 -0.110 0.000 1.065 168 I HN 0.245 nan 8.210 nan 0.000 0.424 169 K N -0.088 120.276 120.400 -0.059 0.000 2.167 169 K HA -0.086 4.233 4.320 -0.000 0.000 0.203 169 K C 2.097 178.671 176.600 -0.042 0.000 1.052 169 K CA 1.857 58.113 56.287 -0.051 0.000 0.956 169 K CB -0.071 32.400 32.500 -0.048 0.000 0.735 169 K HN 0.477 nan 8.250 nan 0.000 0.451 170 T N -1.892 112.639 114.554 -0.038 0.000 3.039 170 T HA 0.092 4.442 4.350 -0.000 0.000 0.250 170 T C 0.711 175.392 174.700 -0.031 0.000 1.052 170 T CA 0.027 62.108 62.100 -0.031 0.000 1.125 170 T CB 0.188 69.041 68.868 -0.026 0.000 0.908 170 T HN -0.089 nan 8.240 nan 0.000 0.473 171 N N 1.984 120.665 118.700 -0.032 0.000 2.711 171 N HA 0.241 4.981 4.740 -0.000 0.000 0.263 171 N C -2.379 173.109 175.510 -0.038 0.000 1.667 171 N CA -1.102 51.929 53.050 -0.031 0.000 0.785 171 N CB 1.708 40.181 38.487 -0.023 0.000 1.231 171 N HN 0.272 nan 8.380 nan 0.000 0.503 172 P HA -0.135 nan 4.420 nan 0.000 0.220 172 P C 0.351 177.599 177.300 -0.086 0.000 1.144 172 P CA 1.176 64.236 63.100 -0.066 0.000 0.800 172 P CB 0.493 32.147 31.700 -0.077 0.000 0.772 173 D N -0.216 120.140 120.400 -0.075 0.000 2.363 173 D HA -0.044 4.596 4.640 -0.000 0.000 0.220 173 D C 0.424 176.698 176.300 -0.043 0.000 0.994 173 D CA 0.511 54.462 54.000 -0.080 0.000 0.890 173 D CB -0.760 40.006 40.800 -0.057 0.000 0.906 173 D HN 0.269 nan 8.370 nan 0.000 0.530 174 D N 0.299 120.685 120.400 -0.023 0.000 2.525 174 D HA -0.044 4.596 4.640 -0.000 0.000 0.235 174 D C 0.806 177.126 176.300 0.034 0.000 1.137 174 D CA 0.393 54.395 54.000 0.004 0.000 0.868 174 D CB 0.636 41.439 40.800 0.006 0.000 1.180 174 D HN -0.104 nan 8.370 nan 0.000 0.465 175 R N 2.628 123.154 120.500 0.043 0.000 2.507 175 R HA 0.164 4.504 4.340 -0.000 0.000 0.298 175 R C 0.309 176.639 176.300 0.050 0.000 0.999 175 R CA -0.026 56.115 56.100 0.068 0.000 1.082 175 R CB 0.405 30.741 30.300 0.061 0.000 1.246 175 R HN 0.410 nan 8.270 nan 0.000 0.553 176 R N 0.314 120.838 120.500 0.040 0.000 2.642 176 R HA 0.262 4.601 4.340 -0.000 0.000 0.435 176 R C -0.232 176.088 176.300 0.035 0.000 1.046 176 R CA -0.270 55.845 56.100 0.026 0.000 1.103 176 R CB 0.111 30.417 30.300 0.010 0.000 1.425 176 R HN 0.057 nan 8.270 nan 0.000 0.586 177 I N 2.731 123.343 120.570 0.069 0.000 2.349 177 I HA 0.223 4.393 4.170 -0.000 0.000 0.302 177 I C -0.118 176.080 176.117 0.134 0.000 1.180 177 I CA 0.272 61.639 61.300 0.110 0.000 1.405 177 I CB -0.078 38.023 38.000 0.168 0.000 1.474 177 I HN 0.097 nan 8.210 nan 0.000 0.632 178 I N 5.424 126.036 120.570 0.070 0.000 2.647 178 I HA 0.431 4.601 4.170 -0.000 0.000 0.295 178 I C -0.308 175.814 176.117 0.009 0.000 1.078 178 I CA -0.658 60.660 61.300 0.030 0.000 1.048 178 I CB 2.540 40.532 38.000 -0.012 0.000 1.239 178 I HN 0.345 nan 8.210 nan 0.000 0.421 179 M N 5.093 124.691 119.600 -0.004 0.000 2.072 179 M HA 0.311 4.791 4.480 -0.000 0.000 0.331 179 M C -1.240 175.084 176.300 0.039 0.000 1.004 179 M CA -0.387 54.886 55.300 -0.044 0.000 0.952 179 M CB 1.565 34.056 32.600 -0.182 0.000 1.511 179 M HN 0.621 nan 8.290 nan 0.000 0.422 180 C N 3.402 122.728 119.300 0.043 0.000 2.281 180 C HA 0.721 5.180 4.460 -0.000 0.000 0.325 180 C C 1.216 176.405 174.990 0.331 0.000 1.282 180 C CA -0.156 58.948 59.018 0.144 0.000 1.640 180 C CB 0.225 27.970 27.740 0.009 0.000 2.288 180 C HN 0.977 nan 8.230 nan 0.000 0.507 181 A N 5.520 128.624 122.820 0.474 0.000 2.308 181 A HA 0.204 4.524 4.320 -0.000 0.000 0.217 181 A C 0.616 178.436 177.584 0.394 0.000 1.216 181 A CA -0.268 52.061 52.037 0.487 0.000 0.864 181 A CB -0.015 19.331 19.000 0.576 0.000 0.902 181 A HN 0.915 nan 8.150 nan 0.000 0.499 182 W N 1.844 123.287 121.300 0.239 0.000 2.357 182 W HA 0.354 5.014 4.660 -0.001 0.000 0.317 182 W C -0.979 175.685 176.519 0.243 0.000 1.101 182 W CA -0.573 56.883 57.345 0.185 0.000 1.380 182 W CB 0.508 30.059 29.460 0.153 0.000 1.266 182 W HN 0.186 nan 8.180 nan 0.000 0.419 183 N N 7.711 126.337 118.700 -0.125 0.000 2.706 183 N HA 0.233 4.973 4.740 -0.000 0.000 0.240 183 N C -1.848 173.501 175.510 -0.268 0.000 1.039 183 N CA -2.055 50.970 53.050 -0.042 0.000 0.888 183 N CB 1.610 40.022 38.487 -0.125 0.000 1.128 183 N HN 0.079 nan 8.380 nan 0.000 0.512 184 P HA -0.212 nan 4.420 nan 0.000 0.216 184 P C 1.115 178.360 177.300 -0.093 0.000 1.154 184 P CA 1.583 64.620 63.100 -0.106 0.000 0.865 184 P CB 0.244 32.002 31.700 0.098 0.000 0.789 185 R N -0.993 119.469 120.500 -0.063 0.000 2.235 185 R HA -0.025 4.315 4.340 -0.000 0.000 0.213 185 R C 0.758 177.004 176.300 -0.090 0.000 1.059 185 R CA 1.490 57.557 56.100 -0.054 0.000 0.997 185 R CB -0.672 29.609 30.300 -0.031 0.000 0.884 185 R HN 0.095 nan 8.270 nan 0.000 0.462 186 D N 0.279 120.586 120.400 -0.154 0.000 2.379 186 D HA 0.048 4.688 4.640 -0.000 0.000 0.208 186 D C 1.493 177.674 176.300 -0.198 0.000 1.065 186 D CA -0.022 53.871 54.000 -0.177 0.000 0.848 186 D CB 0.242 40.906 40.800 -0.228 0.000 0.949 186 D HN 0.058 nan 8.370 nan 0.000 0.509 187 L N 1.258 122.341 121.223 -0.235 0.000 2.051 187 L HA -0.142 4.198 4.340 -0.000 0.000 0.214 187 L C -0.643 176.170 176.870 -0.096 0.000 1.076 187 L CA 2.045 56.737 54.840 -0.247 0.000 0.758 187 L CB -1.260 40.620 42.059 -0.298 0.000 0.890 187 L HN 0.077 nan 8.230 nan 0.000 0.433 188 P HA -0.159 nan 4.420 nan 0.000 0.215 188 P C 1.579 179.015 177.300 0.226 0.000 1.157 188 P CA 1.227 64.375 63.100 0.080 0.000 0.868 188 P CB -0.043 31.698 31.700 0.067 0.000 0.788 189 L N -2.375 118.913 121.223 0.109 0.000 2.749 189 L HA 0.013 4.352 4.340 -0.000 0.000 0.245 189 L C 1.092 177.816 176.870 -0.244 0.000 1.156 189 L CA 0.320 55.147 54.840 -0.021 0.000 0.890 189 L CB -1.024 40.957 42.059 -0.130 0.000 1.036 189 L HN 0.115 nan 8.230 nan 0.000 0.441 190 M N -1.223 118.339 119.600 -0.063 0.000 2.472 190 M HA 0.351 4.830 4.480 -0.000 0.000 0.331 190 M C 1.178 177.532 176.300 0.091 0.000 1.170 190 M CA -0.288 54.954 55.300 -0.096 0.000 1.009 190 M CB 2.078 34.601 32.600 -0.128 0.000 1.672 190 M HN 0.002 nan 8.290 nan 0.000 0.453 191 A N 3.316 126.183 122.820 0.079 0.000 2.015 191 A HA 0.165 4.484 4.320 -0.000 0.000 0.219 191 A C 0.497 178.182 177.584 0.169 0.000 1.163 191 A CA 0.957 53.100 52.037 0.176 0.000 0.646 191 A CB -0.269 18.791 19.000 0.099 0.000 0.806 191 A HN 0.761 nan 8.150 nan 0.000 0.448 192 L N -4.550 116.744 121.223 0.119 0.000 2.705 192 L HA 0.536 4.876 4.340 -0.000 0.000 0.260 192 L C -3.394 173.512 176.870 0.059 0.000 0.921 192 L CA -1.961 52.939 54.840 0.100 0.000 0.948 192 L CB 1.079 43.170 42.059 0.053 0.000 1.427 192 L HN -0.234 nan 8.230 nan 0.000 0.432 193 P HA 0.144 nan 4.420 nan 0.000 0.267 193 P C -2.484 174.859 177.300 0.070 0.000 1.201 193 P CA -0.348 62.751 63.100 -0.002 0.000 0.775 193 P CB -0.102 31.663 31.700 0.108 0.000 0.854 194 P HA 0.039 nan 4.420 nan 0.000 0.276 194 P C 0.013 177.517 177.300 0.340 0.000 1.235 194 P CA 0.013 63.128 63.100 0.026 0.000 0.772 194 P CB 0.638 32.217 31.700 -0.202 0.000 0.871 195 C N 1.738 121.192 119.300 0.257 0.000 2.468 195 C HA 0.000 4.460 4.460 -0.000 0.000 0.277 195 C C 1.181 176.258 174.990 0.146 0.000 1.400 195 C CA 0.383 59.471 59.018 0.117 0.000 1.770 195 C CB -1.485 26.228 27.740 -0.045 0.000 1.905 195 C HN 0.556 nan 8.230 nan 0.000 0.519 196 H N 0.159 119.562 119.070 0.554 0.000 2.746 196 H HA 0.405 4.961 4.556 -0.000 0.000 0.269 196 H C 0.964 176.599 175.328 0.512 0.000 1.248 196 H CA 0.100 56.410 56.048 0.437 0.000 1.258 196 H CB 0.221 30.230 29.762 0.413 0.000 1.441 196 H HN 0.259 nan 8.280 nan 0.000 0.508 197 A N 3.814 126.932 122.820 0.497 0.000 1.883 197 A HA -0.022 4.297 4.320 -0.000 0.000 0.217 197 A C 0.815 178.645 177.584 0.410 0.000 1.186 197 A CA 1.665 53.978 52.037 0.459 0.000 0.624 197 A CB -0.092 19.043 19.000 0.224 0.000 0.822 197 A HN 0.579 nan 8.150 nan 0.000 0.444 198 L N -5.054 116.364 121.223 0.324 0.000 2.775 198 L HA 0.647 4.986 4.340 -0.000 0.000 0.263 198 L C -0.871 176.065 176.870 0.110 0.000 1.017 198 L CA -1.340 53.632 54.840 0.220 0.000 0.891 198 L CB 1.024 43.158 42.059 0.125 0.000 1.482 198 L HN 0.542 nan 8.230 nan 0.000 0.410 199 C N -0.199 119.115 119.300 0.022 0.000 2.797 199 C HA 0.914 5.374 4.460 -0.000 0.000 0.306 199 C C -0.625 174.218 174.990 -0.245 0.000 1.207 199 C CA -0.402 58.535 59.018 -0.135 0.000 1.507 199 C CB 1.314 28.966 27.740 -0.146 0.000 2.028 199 C HN 1.198 nan 8.230 nan 0.000 0.475 200 Q N 0.975 120.570 119.800 -0.341 0.000 2.375 200 Q HA 0.748 5.087 4.340 -0.000 0.000 0.271 200 Q C -1.834 173.891 176.000 -0.458 0.000 1.074 200 Q CA -0.394 55.237 55.803 -0.286 0.000 0.808 200 Q CB 1.609 30.278 28.738 -0.115 0.000 1.327 200 Q HN 0.731 nan 8.270 nan 0.000 0.441 201 F N 1.937 121.928 119.950 0.069 0.000 2.483 201 F HA 0.550 5.077 4.527 -0.000 0.000 0.329 201 F C -0.727 175.175 175.800 0.171 0.000 1.064 201 F CA -0.562 57.499 58.000 0.102 0.000 0.986 201 F CB 1.383 40.416 39.000 0.055 0.000 1.218 201 F HN 0.511 nan 8.300 nan 0.000 0.484 202 Y N 0.841 121.263 120.300 0.204 0.000 2.479 202 Y HA 0.709 5.259 4.550 -0.000 0.000 0.338 202 Y C -1.972 173.984 175.900 0.094 0.000 1.055 202 Y CA -1.045 57.117 58.100 0.104 0.000 1.023 202 Y CB 1.626 40.117 38.460 0.052 0.000 1.287 202 Y HN 0.364 nan 8.280 nan 0.000 0.447 203 V N 6.298 125.996 119.914 -0.360 0.000 2.709 203 V HA 0.822 4.942 4.120 -0.000 0.000 0.308 203 V C -1.291 174.486 176.094 -0.528 0.000 1.062 203 V CA -0.880 61.242 62.300 -0.295 0.000 0.901 203 V CB 1.621 33.352 31.823 -0.153 0.000 1.003 203 V HN 0.658 nan 8.190 nan 0.000 0.425 204 V N 4.406 124.131 119.914 -0.316 0.000 2.882 204 V HA 0.482 4.601 4.120 -0.000 0.000 0.295 204 V C -0.692 175.349 176.094 -0.088 0.000 1.273 204 V CA -0.591 61.568 62.300 -0.234 0.000 0.949 204 V CB 2.175 33.856 31.823 -0.237 0.000 1.071 204 V HN 1.000 nan 8.190 nan 0.000 0.432 205 N N 4.193 122.854 118.700 -0.066 0.000 2.696 205 N HA -0.177 4.563 4.740 -0.000 0.000 0.256 205 N C 0.672 176.162 175.510 -0.032 0.000 1.031 205 N CA 1.635 54.665 53.050 -0.034 0.000 0.730 205 N CB -1.104 37.376 38.487 -0.011 0.000 0.894 205 N HN 1.943 nan 8.380 nan 0.000 0.544 206 S N -2.336 113.336 115.700 -0.046 0.000 3.420 206 S HA -0.321 4.149 4.470 -0.000 0.000 0.367 206 S C -0.055 174.526 174.600 -0.033 0.000 1.063 206 S CA 1.817 59.991 58.200 -0.042 0.000 1.073 206 S CB -1.181 61.998 63.200 -0.035 0.000 0.905 206 S HN 0.671 nan 8.310 nan 0.000 0.485 207 E N -0.250 119.934 120.200 -0.027 0.000 2.191 207 E HA 0.602 4.952 4.350 -0.000 0.000 0.263 207 E C -0.768 175.845 176.600 0.021 0.000 0.881 207 E CA -1.063 55.336 56.400 -0.002 0.000 0.757 207 E CB 1.107 30.819 29.700 0.020 0.000 1.147 207 E HN 0.427 nan 8.360 nan 0.000 0.414 208 L N 3.333 124.575 121.223 0.032 0.000 2.265 208 L HA 0.406 4.746 4.340 -0.000 0.000 0.288 208 L C -0.910 176.061 176.870 0.168 0.000 1.058 208 L CA 0.310 55.203 54.840 0.088 0.000 0.809 208 L CB 1.290 43.380 42.059 0.052 0.000 1.179 208 L HN 0.348 nan 8.230 nan 0.000 0.429 209 S N 3.541 119.400 115.700 0.266 0.000 2.648 209 S HA 0.736 5.206 4.470 -0.000 0.000 0.305 209 S C -1.331 173.457 174.600 0.313 0.000 1.094 209 S CA -0.597 57.768 58.200 0.274 0.000 0.983 209 S CB 1.675 65.033 63.200 0.264 0.000 1.101 209 S HN 0.845 nan 8.310 nan 0.000 0.514 210 C N 1.999 121.435 119.300 0.226 0.000 2.880 210 C HA 0.722 5.181 4.460 -0.000 0.000 0.320 210 C C -1.381 173.609 174.990 0.000 0.000 1.176 210 C CA -0.334 58.724 59.018 0.067 0.000 1.390 210 C CB 1.082 28.916 27.740 0.156 0.000 1.846 210 C HN 0.990 nan 8.230 nan 0.000 0.478 211 Q N 3.570 123.273 119.800 -0.162 0.000 2.353 211 Q HA 0.762 5.102 4.340 -0.000 0.000 0.268 211 Q C -1.808 174.084 176.000 -0.181 0.000 1.045 211 Q CA -0.645 55.030 55.803 -0.213 0.000 0.811 211 Q CB 1.911 30.534 28.738 -0.192 0.000 1.305 211 Q HN 0.811 nan 8.270 nan 0.000 0.447 212 L N 4.030 125.142 121.223 -0.186 0.000 2.341 212 L HA 0.499 4.839 4.340 -0.000 0.000 0.278 212 L C -2.020 174.809 176.870 -0.068 0.000 1.005 212 L CA -0.534 54.222 54.840 -0.140 0.000 0.818 212 L CB 1.565 43.509 42.059 -0.193 0.000 1.259 212 L HN 0.740 nan 8.230 nan 0.000 0.418 213 Y N 4.009 124.254 120.300 -0.091 0.000 2.353 213 Y HA 0.488 5.037 4.550 -0.001 0.000 0.340 213 Y C -0.434 175.485 175.900 0.031 0.000 0.972 213 Y CA -0.067 57.998 58.100 -0.059 0.000 1.157 213 Y CB 1.015 39.432 38.460 -0.072 0.000 1.157 213 Y HN 0.725 nan 8.280 nan 0.000 0.495 214 Q N 6.661 126.135 119.800 -0.543 0.000 2.348 214 Q HA 0.260 4.599 4.340 -0.000 0.000 0.265 214 Q C 0.905 176.676 176.000 -0.382 0.000 0.998 214 Q CA -0.719 54.973 55.803 -0.186 0.000 0.831 214 Q CB 1.010 29.769 28.738 0.035 0.000 1.251 214 Q HN 0.972 nan 8.270 nan 0.000 0.456 215 R N 1.432 121.900 120.500 -0.053 0.000 2.096 215 R HA -0.017 4.322 4.340 -0.000 0.000 0.235 215 R C 0.437 176.783 176.300 0.077 0.000 1.127 215 R CA 1.130 57.265 56.100 0.059 0.000 0.968 215 R CB 0.078 30.441 30.300 0.104 0.000 0.861 215 R HN 0.330 nan 8.270 nan 0.000 0.440 216 S N -0.665 115.104 115.700 0.114 0.000 2.536 216 S HA 0.621 5.091 4.470 -0.000 0.000 0.271 216 S C -1.066 173.669 174.600 0.224 0.000 1.134 216 S CA -0.286 58.038 58.200 0.206 0.000 0.897 216 S CB 2.198 65.547 63.200 0.249 0.000 1.094 216 S HN 0.473 nan 8.310 nan 0.000 0.473 217 G N 1.689 110.609 108.800 0.200 0.000 2.719 217 G HA2 0.472 4.432 3.960 -0.000 0.000 0.298 217 G HA3 0.472 4.432 3.960 -0.000 0.000 0.298 217 G C -1.777 172.952 174.900 -0.286 0.000 1.433 217 G CA -0.568 44.580 45.100 0.081 0.000 1.034 217 G HN 0.622 nan 8.290 nan 0.000 0.517 218 D N 3.449 123.783 120.400 -0.110 0.000 2.453 218 D HA 0.123 4.763 4.640 -0.000 0.000 0.223 218 D C 1.851 178.190 176.300 0.066 0.000 1.183 218 D CA -0.633 53.298 54.000 -0.116 0.000 0.933 218 D CB 0.613 41.548 40.800 0.226 0.000 1.038 218 D HN 0.114 nan 8.370 nan 0.000 0.513 219 M N 2.134 121.740 119.600 0.010 0.000 2.143 219 M HA -0.102 4.378 4.480 -0.000 0.000 0.258 219 M C 1.915 178.370 176.300 0.259 0.000 1.071 219 M CA 1.238 56.623 55.300 0.143 0.000 1.088 219 M CB -1.523 31.090 32.600 0.022 0.000 1.360 219 M HN 0.453 nan 8.290 nan 0.000 0.404 220 G N 1.251 110.206 108.800 0.259 0.000 2.736 220 G HA2 -0.076 3.883 3.960 -0.000 0.000 0.214 220 G HA3 -0.076 3.883 3.960 -0.000 0.000 0.214 220 G C 0.859 175.870 174.900 0.185 0.000 1.327 220 G CA 0.808 46.067 45.100 0.265 0.000 0.818 220 G HN 0.561 nan 8.290 nan 0.000 0.611 221 L N -2.354 118.954 121.223 0.143 0.000 2.784 221 L HA 0.847 5.187 4.340 -0.000 0.000 0.241 221 L C 0.642 177.588 176.870 0.128 0.000 1.352 221 L CA 0.018 54.915 54.840 0.095 0.000 0.911 221 L CB 0.981 43.033 42.059 -0.012 0.000 1.227 221 L HN 0.330 nan 8.230 nan 0.000 0.501 222 G N -0.421 108.497 108.800 0.196 0.000 4.032 222 G HA2 0.012 3.972 3.960 -0.000 0.000 0.209 222 G HA3 0.012 3.972 3.960 -0.000 0.000 0.209 222 G C 0.648 175.735 174.900 0.311 0.000 1.510 222 G CA 0.552 45.783 45.100 0.220 0.000 0.955 222 G HN -0.017 nan 8.290 nan 0.000 0.583 223 V N 2.588 122.694 119.914 0.319 0.000 2.278 223 V HA -0.128 3.992 4.120 -0.000 0.000 0.251 223 V C 0.155 176.407 176.094 0.263 0.000 1.062 223 V CA 2.931 65.457 62.300 0.377 0.000 1.038 223 V CB -1.056 31.052 31.823 0.475 0.000 0.646 223 V HN 0.246 nan 8.190 nan 0.000 0.447 224 P HA -0.213 nan 4.420 nan 0.000 0.216 224 P C 1.712 179.061 177.300 0.081 0.000 1.153 224 P CA 1.659 64.764 63.100 0.009 0.000 0.858 224 P CB -0.141 31.550 31.700 -0.015 0.000 0.789 225 F N 0.077 120.065 119.950 0.063 0.000 2.259 225 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 225 F C 1.649 177.489 175.800 0.068 0.000 1.088 225 F CA 1.440 59.490 58.000 0.084 0.000 1.358 225 F CB -0.584 38.499 39.000 0.138 0.000 1.040 225 F HN -0.112 nan 8.300 nan 0.000 0.505 226 N N 0.587 119.461 118.700 0.291 0.000 2.135 226 N HA -0.111 4.628 4.740 -0.000 0.000 0.186 226 N C 1.948 177.408 175.510 -0.083 0.000 1.027 226 N CA 1.451 54.620 53.050 0.197 0.000 0.849 226 N CB -0.138 38.540 38.487 0.318 0.000 1.002 226 N HN 0.245 nan 8.380 nan 0.000 0.425 227 I N 1.314 121.768 120.570 -0.193 0.000 2.194 227 I HA -0.306 3.864 4.170 -0.000 0.000 0.246 227 I C 2.440 178.237 176.117 -0.534 0.000 1.093 227 I CA 1.055 62.147 61.300 -0.346 0.000 1.355 227 I CB -0.378 37.384 38.000 -0.397 0.000 1.046 227 I HN 0.211 nan 8.210 nan 0.000 0.413 228 A N 0.030 122.609 122.820 -0.401 0.000 1.897 228 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 228 A C 2.480 179.874 177.584 -0.316 0.000 1.181 228 A CA 1.818 53.645 52.037 -0.350 0.000 0.620 228 A CB -0.666 18.257 19.000 -0.128 0.000 0.821 228 A HN 0.378 nan 8.150 nan 0.000 0.443 229 S N -0.884 114.583 115.700 -0.387 0.000 2.369 229 S HA -0.237 4.233 4.470 -0.000 0.000 0.225 229 S C 1.812 176.189 174.600 -0.371 0.000 1.043 229 S CA 2.016 59.990 58.200 -0.376 0.000 1.074 229 S CB -0.678 62.362 63.200 -0.266 0.000 0.962 229 S HN 0.679 nan 8.310 nan 0.000 0.433 230 Y N 1.289 121.348 120.300 -0.402 0.000 2.395 230 Y HA 0.120 4.670 4.550 -0.001 0.000 0.293 230 Y C 2.525 178.065 175.900 -0.600 0.000 1.123 230 Y CA 0.406 58.257 58.100 -0.416 0.000 1.227 230 Y CB -0.465 37.783 38.460 -0.353 0.000 1.012 230 Y HN 0.277 nan 8.280 nan 0.000 0.552 231 A N -0.094 122.275 122.820 -0.751 0.000 1.898 231 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 231 A C 2.107 179.652 177.584 -0.065 0.000 1.181 231 A CA 1.543 53.222 52.037 -0.596 0.000 0.620 231 A CB -0.948 17.499 19.000 -0.921 0.000 0.819 231 A HN 0.423 nan 8.150 nan 0.000 0.442 232 L N -0.649 120.582 121.223 0.013 0.000 2.017 232 L HA -0.112 4.227 4.340 -0.000 0.000 0.208 232 L C 2.203 179.075 176.870 0.004 0.000 1.073 232 L CA 2.066 56.961 54.840 0.091 0.000 0.745 232 L CB -0.699 41.290 42.059 -0.117 0.000 0.894 232 L HN 0.321 nan 8.230 nan 0.000 0.432 233 L N -0.821 120.351 121.223 -0.085 0.000 2.129 233 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 233 L C 2.222 179.139 176.870 0.079 0.000 1.087 233 L CA 2.391 57.203 54.840 -0.047 0.000 0.757 233 L CB -1.006 41.002 42.059 -0.086 0.000 0.896 233 L HN 0.393 nan 8.230 nan 0.000 0.434 234 T N -1.802 112.854 114.554 0.170 0.000 2.698 234 T HA -0.177 4.173 4.350 -0.000 0.000 0.260 234 T C 1.649 176.449 174.700 0.165 0.000 1.044 234 T CA 1.650 63.886 62.100 0.227 0.000 1.149 234 T CB -0.565 68.460 68.868 0.261 0.000 0.864 234 T HN 0.310 nan 8.240 nan 0.000 0.419 235 Y N 1.315 121.667 120.300 0.087 0.000 2.062 235 Y HA -0.282 4.267 4.550 -0.000 0.000 0.276 235 Y C 2.669 178.637 175.900 0.113 0.000 1.189 235 Y CA 1.711 59.881 58.100 0.117 0.000 1.130 235 Y CB -0.464 38.086 38.460 0.150 0.000 0.959 235 Y HN 0.138 nan 8.280 nan 0.000 0.499 236 M N -0.658 119.044 119.600 0.169 0.000 2.073 236 M HA -0.298 4.181 4.480 -0.000 0.000 0.258 236 M C 2.150 178.573 176.300 0.207 0.000 1.070 236 M CA 1.915 57.226 55.300 0.018 0.000 1.103 236 M CB -0.592 31.762 32.600 -0.410 0.000 1.321 236 M HN 0.263 nan 8.290 nan 0.000 0.405 237 I N -0.176 120.439 120.570 0.074 0.000 2.208 237 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 237 I C 2.660 178.792 176.117 0.025 0.000 1.097 237 I CA 1.244 62.547 61.300 0.005 0.000 1.363 237 I CB -0.606 37.272 38.000 -0.205 0.000 1.051 237 I HN 0.310 nan 8.210 nan 0.000 0.413 238 A N 0.171 123.012 122.820 0.036 0.000 1.883 238 A HA -0.328 3.992 4.320 -0.000 0.000 0.217 238 A C 2.173 179.796 177.584 0.066 0.000 1.186 238 A CA 2.257 54.302 52.037 0.013 0.000 0.624 238 A CB -1.068 17.911 19.000 -0.035 0.000 0.822 238 A HN 0.542 nan 8.150 nan 0.000 0.444 239 H N 0.626 119.751 119.070 0.090 0.000 2.319 239 H HA -0.110 4.445 4.556 -0.000 0.000 0.299 239 H C 1.736 177.122 175.328 0.097 0.000 1.092 239 H CA 2.108 58.235 56.048 0.132 0.000 1.302 239 H CB -0.272 29.657 29.762 0.278 0.000 1.373 239 H HN 0.569 nan 8.280 nan 0.000 0.497 240 I N -1.015 119.642 120.570 0.144 0.000 3.428 240 I HA 0.042 4.212 4.170 -0.000 0.000 0.286 240 I C 1.160 177.250 176.117 -0.045 0.000 1.287 240 I CA 1.277 62.592 61.300 0.024 0.000 1.396 240 I CB -0.052 38.026 38.000 0.129 0.000 1.062 240 I HN 0.324 nan 8.210 nan 0.000 0.471 241 T N -2.822 111.704 114.554 -0.047 0.000 3.054 241 T HA 0.404 4.753 4.350 -0.000 0.000 0.255 241 T C 1.423 176.077 174.700 -0.076 0.000 1.035 241 T CA 0.264 62.325 62.100 -0.064 0.000 0.941 241 T CB 0.215 69.042 68.868 -0.069 0.000 1.026 241 T HN 0.623 nan 8.240 nan 0.000 0.533 242 G N 1.502 110.244 108.800 -0.098 0.000 2.246 242 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.273 242 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.273 242 G C -0.239 174.621 174.900 -0.066 0.000 1.055 242 G CA 0.398 45.441 45.100 -0.095 0.000 0.851 242 G HN 0.644 nan 8.290 nan 0.000 0.500 243 L N -1.237 119.953 121.223 -0.056 0.000 2.279 243 L HA 0.729 5.069 4.340 -0.000 0.000 0.262 243 L C -0.093 176.749 176.870 -0.046 0.000 1.019 243 L CA -1.457 53.355 54.840 -0.047 0.000 0.823 243 L CB 1.557 43.589 42.059 -0.045 0.000 1.358 243 L HN -0.143 nan 8.230 nan 0.000 0.432 244 K N 0.988 121.361 120.400 -0.045 0.000 2.182 244 K HA 0.458 4.778 4.320 -0.000 0.000 0.262 244 K C -2.549 173.998 176.600 -0.088 0.000 0.957 244 K CA -2.466 53.783 56.287 -0.063 0.000 0.842 244 K CB 1.072 33.550 32.500 -0.038 0.000 1.099 244 K HN 0.104 nan 8.250 nan 0.000 0.438 245 P HA -0.048 nan 4.420 nan 0.000 0.262 245 P C 0.305 177.560 177.300 -0.074 0.000 1.182 245 P CA 0.422 63.381 63.100 -0.235 0.000 0.761 245 P CB 0.650 31.968 31.700 -0.638 0.000 0.795 246 G N 2.522 111.329 108.800 0.012 0.000 2.601 246 G HA2 0.148 4.107 3.960 -0.000 0.000 0.214 246 G HA3 0.148 4.107 3.960 -0.000 0.000 0.214 246 G C -0.521 174.433 174.900 0.091 0.000 2.067 246 G CA 0.154 45.292 45.100 0.063 0.000 0.774 246 G HN 0.385 nan 8.290 nan 0.000 0.729 247 D N -0.810 119.665 120.400 0.125 0.000 2.575 247 D HA 0.498 5.138 4.640 -0.000 0.000 0.236 247 D C -1.753 174.669 176.300 0.204 0.000 1.075 247 D CA -0.373 53.704 54.000 0.128 0.000 0.860 247 D CB 2.709 43.545 40.800 0.060 0.000 1.475 247 D HN 0.056 nan 8.370 nan 0.000 0.474 248 F N 2.257 122.246 119.950 0.066 0.000 2.460 248 F HA 0.485 5.011 4.527 -0.001 0.000 0.341 248 F C -1.303 174.551 175.800 0.091 0.000 1.130 248 F CA -0.928 57.117 58.000 0.076 0.000 0.962 248 F CB 0.507 39.552 39.000 0.075 0.000 1.171 248 F HN 0.087 nan 8.300 nan 0.000 0.436 249 I N 6.266 126.455 120.570 -0.634 0.000 2.312 249 I HA 0.205 4.374 4.170 -0.000 0.000 0.290 249 I C -0.207 175.440 176.117 -0.782 0.000 1.008 249 I CA -0.248 60.708 61.300 -0.574 0.000 1.226 249 I CB 0.945 38.751 38.000 -0.323 0.000 1.371 249 I HN 0.567 nan 8.210 nan 0.000 0.468 250 H N 5.640 124.279 119.070 -0.718 0.000 2.690 250 H HA 0.371 4.927 4.556 -0.000 0.000 0.289 250 H C -0.819 174.347 175.328 -0.270 0.000 1.089 250 H CA -0.403 55.370 56.048 -0.459 0.000 1.299 250 H CB 0.668 30.390 29.762 -0.067 0.000 1.405 250 H HN 0.507 nan 8.280 nan 0.000 0.463 251 T N 6.881 121.253 114.554 -0.304 0.000 2.758 251 T HA 0.295 4.645 4.350 -0.000 0.000 0.285 251 T C 0.065 174.414 174.700 -0.584 0.000 0.981 251 T CA -0.573 61.304 62.100 -0.371 0.000 0.965 251 T CB 0.784 69.528 68.868 -0.206 0.000 0.927 251 T HN 0.453 nan 8.240 nan 0.000 0.448 252 L N 2.094 122.981 121.223 -0.561 0.000 2.334 252 L HA 0.650 4.989 4.340 -0.000 0.000 0.272 252 L C 1.286 177.838 176.870 -0.530 0.000 1.020 252 L CA -0.516 53.995 54.840 -0.548 0.000 0.812 252 L CB 1.639 43.459 42.059 -0.398 0.000 1.264 252 L HN 0.809 nan 8.230 nan 0.000 0.439 253 G N -0.151 108.385 108.800 -0.440 0.000 2.548 253 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.221 253 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.221 253 G C -0.090 174.771 174.900 -0.065 0.000 1.796 253 G CA 0.030 44.948 45.100 -0.303 0.000 0.889 253 G HN 0.573 nan 8.290 nan 0.000 0.599 254 D N 1.882 122.412 120.400 0.217 0.000 2.494 254 D HA 0.473 5.112 4.640 -0.000 0.000 0.217 254 D C -0.001 176.466 176.300 0.277 0.000 1.153 254 D CA -0.321 53.865 54.000 0.311 0.000 0.954 254 D CB 0.454 41.418 40.800 0.272 0.000 1.034 254 D HN 0.241 nan 8.370 nan 0.000 0.518 255 A N 5.204 128.113 122.820 0.148 0.000 2.302 255 A HA 0.436 4.756 4.320 -0.000 0.000 0.295 255 A C -0.097 177.554 177.584 0.112 0.000 1.235 255 A CA -0.408 51.663 52.037 0.058 0.000 0.876 255 A CB 0.266 19.253 19.000 -0.021 0.000 1.133 255 A HN 0.714 nan 8.150 nan 0.000 0.533 256 H N 0.531 119.613 119.070 0.020 0.000 2.928 256 H HA 0.726 5.281 4.556 -0.000 0.000 0.371 256 H C -1.809 173.513 175.328 -0.010 0.000 1.186 256 H CA -1.304 54.725 56.048 -0.032 0.000 1.134 256 H CB 1.332 31.027 29.762 -0.112 0.000 1.824 256 H HN 0.415 nan 8.280 nan 0.000 0.554 257 I N 2.060 122.641 120.570 0.019 0.000 2.466 257 I HA 0.163 4.332 4.170 -0.000 0.000 0.289 257 I C -0.833 175.260 176.117 -0.041 0.000 1.026 257 I CA -0.865 60.461 61.300 0.043 0.000 1.078 257 I CB 1.621 39.652 38.000 0.051 0.000 1.249 257 I HN 0.429 nan 8.210 nan 0.000 0.429 258 Y N 5.475 125.706 120.300 -0.115 0.000 2.425 258 Y HA 0.018 4.568 4.550 -0.001 0.000 0.331 258 Y C 1.162 176.937 175.900 -0.209 0.000 1.157 258 Y CA -0.181 57.767 58.100 -0.253 0.000 1.372 258 Y CB 0.625 38.715 38.460 -0.616 0.000 1.253 258 Y HN 0.448 nan 8.280 nan 0.000 0.536 259 L N 2.963 124.181 121.223 -0.009 0.000 2.197 259 L HA -0.298 4.042 4.340 -0.000 0.000 0.215 259 L C 1.780 178.672 176.870 0.036 0.000 1.095 259 L CA 1.642 56.488 54.840 0.010 0.000 0.764 259 L CB -0.960 41.104 42.059 0.009 0.000 0.897 259 L HN 0.770 nan 8.230 nan 0.000 0.436 260 N N -1.582 117.141 118.700 0.038 0.000 2.333 260 N HA -0.162 4.578 4.740 -0.000 0.000 0.178 260 N C 1.456 177.091 175.510 0.209 0.000 1.018 260 N CA 0.742 53.852 53.050 0.099 0.000 0.882 260 N CB -0.677 37.876 38.487 0.109 0.000 0.984 260 N HN 0.369 nan 8.380 nan 0.000 0.434 261 H N 1.036 120.173 119.070 0.112 0.000 2.563 261 H HA 0.179 4.735 4.556 -0.000 0.000 0.272 261 H C 1.951 177.322 175.328 0.072 0.000 1.005 261 H CA -0.331 55.773 56.048 0.093 0.000 1.171 261 H CB -0.038 29.800 29.762 0.127 0.000 1.351 261 H HN 0.164 nan 8.280 nan 0.000 0.602 262 I N 1.155 121.823 120.570 0.163 0.000 2.069 262 I HA -0.276 3.894 4.170 -0.000 0.000 0.237 262 I C 2.198 178.362 176.117 0.078 0.000 1.053 262 I CA 1.416 62.773 61.300 0.096 0.000 1.311 262 I CB -0.646 37.389 38.000 0.058 0.000 1.030 262 I HN 0.286 nan 8.210 nan 0.000 0.398 263 E N 0.864 121.107 120.200 0.070 0.000 2.023 263 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 263 E C 0.009 176.637 176.600 0.047 0.000 1.003 263 E CA 1.289 57.718 56.400 0.049 0.000 0.809 263 E CB -2.344 27.382 29.700 0.043 0.000 0.755 263 E HN 0.375 nan 8.360 nan 0.000 0.449 264 P HA -0.155 nan 4.420 nan 0.000 0.216 264 P C 1.786 179.110 177.300 0.040 0.000 1.157 264 P CA 1.250 64.374 63.100 0.039 0.000 0.880 264 P CB -0.168 31.553 31.700 0.035 0.000 0.791 265 L N -1.223 120.039 121.223 0.065 0.000 2.201 265 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 265 L C 2.311 179.204 176.870 0.039 0.000 1.105 265 L CA 1.365 56.243 54.840 0.064 0.000 0.775 265 L CB -0.697 41.414 42.059 0.086 0.000 0.913 265 L HN -0.032 nan 8.230 nan 0.000 0.440 266 K N 0.536 120.955 120.400 0.032 0.000 2.097 266 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 266 K C 1.936 178.538 176.600 0.004 0.000 1.049 266 K CA 1.617 57.914 56.287 0.017 0.000 0.933 266 K CB -0.185 32.325 32.500 0.017 0.000 0.717 266 K HN 0.352 nan 8.250 nan 0.000 0.442 267 I N -1.299 119.271 120.570 -0.000 0.000 3.059 267 I HA -0.090 4.080 4.170 -0.000 0.000 0.270 267 I C 2.120 178.213 176.117 -0.040 0.000 1.238 267 I CA 1.067 62.356 61.300 -0.019 0.000 1.478 267 I CB -0.343 37.645 38.000 -0.020 0.000 1.097 267 I HN 0.032 nan 8.210 nan 0.000 0.455 268 Q N 0.530 120.318 119.800 -0.020 0.000 2.187 268 Q HA -0.016 4.324 4.340 -0.000 0.000 0.199 268 Q C 1.996 177.987 176.000 -0.016 0.000 0.957 268 Q CA 0.856 56.643 55.803 -0.026 0.000 0.857 268 Q CB 0.061 28.816 28.738 0.028 0.000 0.929 268 Q HN 0.503 nan 8.270 nan 0.000 0.453 269 L N 0.979 122.204 121.223 0.004 0.000 2.353 269 L HA -0.162 4.177 4.340 -0.000 0.000 0.220 269 L C 1.929 178.793 176.870 -0.009 0.000 1.133 269 L CA 1.648 56.493 54.840 0.009 0.000 0.798 269 L CB -0.690 41.374 42.059 0.009 0.000 0.922 269 L HN 0.465 nan 8.230 nan 0.000 0.445 270 Q N -0.706 119.077 119.800 -0.029 0.000 2.302 270 Q HA 0.016 4.356 4.340 -0.000 0.000 0.202 270 Q C 0.471 176.437 176.000 -0.058 0.000 0.936 270 Q CA -0.060 55.723 55.803 -0.034 0.000 0.886 270 Q CB 0.202 28.921 28.738 -0.033 0.000 0.986 270 Q HN 0.424 nan 8.270 nan 0.000 0.487 271 R N 1.957 122.387 120.500 -0.116 0.000 2.522 271 R HA 0.066 4.406 4.340 -0.000 0.000 0.284 271 R C -0.260 176.002 176.300 -0.062 0.000 1.032 271 R CA -0.008 55.967 56.100 -0.210 0.000 1.049 271 R CB 0.274 30.261 30.300 -0.521 0.000 0.956 271 R HN 0.012 nan 8.270 nan 0.000 0.422 272 E N 3.884 124.114 120.200 0.049 0.000 2.290 272 E HA 0.136 4.486 4.350 -0.000 0.000 0.277 272 E C -2.272 174.368 176.600 0.066 0.000 1.035 272 E CA -1.905 54.527 56.400 0.054 0.000 0.873 272 E CB 0.759 30.496 29.700 0.062 0.000 1.029 272 E HN 0.219 nan 8.360 nan 0.000 0.419 273 P HA 0.132 nan 4.420 nan 0.000 0.271 273 P C -0.957 176.215 177.300 -0.213 0.000 1.216 273 P CA 0.061 62.981 63.100 -0.300 0.000 0.771 273 P CB 0.690 31.915 31.700 -0.792 0.000 0.864 274 R N 4.226 124.654 120.500 -0.120 0.000 2.540 274 R HA 0.412 4.751 4.340 -0.000 0.000 0.287 274 R C -2.261 174.125 176.300 0.144 0.000 0.980 274 R CA -2.175 53.922 56.100 -0.004 0.000 0.966 274 R CB -0.020 30.236 30.300 -0.073 0.000 1.106 274 R HN 0.334 nan 8.270 nan 0.000 0.480 275 P HA -0.192 nan 4.420 nan 0.000 0.259 275 P C -0.636 176.745 177.300 0.136 0.000 1.155 275 P CA 0.747 63.891 63.100 0.074 0.000 0.759 275 P CB 0.198 31.927 31.700 0.048 0.000 0.753 276 F N 5.619 125.623 119.950 0.089 0.000 2.595 276 F HA 0.078 4.605 4.527 -0.001 0.000 0.359 276 F C -0.899 174.941 175.800 0.067 0.000 1.147 276 F CA -1.380 56.681 58.000 0.101 0.000 1.341 276 F CB -0.757 38.258 39.000 0.024 0.000 1.104 276 F HN 0.338 nan 8.300 nan 0.000 0.603 277 P HA 0.196 nan 4.420 nan 0.000 0.293 277 P C -1.400 175.928 177.300 0.047 0.000 1.298 277 P CA -0.452 62.714 63.100 0.110 0.000 0.757 277 P CB 0.994 32.684 31.700 -0.017 0.000 1.262 278 K N -0.626 119.746 120.400 -0.046 0.000 2.422 278 K HA 0.522 4.842 4.320 -0.000 0.000 0.251 278 K C -0.985 175.489 176.600 -0.209 0.000 0.933 278 K CA -0.919 55.338 56.287 -0.049 0.000 0.798 278 K CB 1.671 34.177 32.500 0.010 0.000 1.238 278 K HN 0.223 nan 8.250 nan 0.000 0.428 279 L N 2.885 123.943 121.223 -0.274 0.000 2.272 279 L HA 0.406 4.746 4.340 -0.000 0.000 0.289 279 L C -0.895 175.894 176.870 -0.135 0.000 1.032 279 L CA -0.018 54.561 54.840 -0.436 0.000 0.810 279 L CB 0.776 42.278 42.059 -0.929 0.000 1.205 279 L HN 0.496 nan 8.230 nan 0.000 0.422 280 R N 5.644 126.090 120.500 -0.090 0.000 2.514 280 R HA 0.579 4.919 4.340 -0.000 0.000 0.301 280 R C -0.926 175.361 176.300 -0.022 0.000 0.962 280 R CA -0.728 55.365 56.100 -0.011 0.000 0.882 280 R CB 1.789 32.076 30.300 -0.022 0.000 1.143 280 R HN 0.631 nan 8.270 nan 0.000 0.452 281 I N 5.080 125.630 120.570 -0.033 0.000 2.347 281 I HA 0.070 4.240 4.170 -0.000 0.000 0.283 281 I C 1.208 177.225 176.117 -0.166 0.000 1.058 281 I CA -0.184 61.004 61.300 -0.187 0.000 1.202 281 I CB 0.921 38.759 38.000 -0.271 0.000 1.386 281 I HN 0.557 nan 8.210 nan 0.000 0.475 282 L N 4.411 125.537 121.223 -0.161 0.000 2.551 282 L HA -0.032 4.308 4.340 -0.000 0.000 0.230 282 L C 1.354 178.157 176.870 -0.111 0.000 1.163 282 L CA 1.166 55.941 54.840 -0.107 0.000 0.826 282 L CB -0.687 41.318 42.059 -0.089 0.000 0.943 282 L HN 0.598 nan 8.230 nan 0.000 0.452 283 R N -0.332 120.068 120.500 -0.167 0.000 2.950 283 R HA 0.421 4.761 4.340 -0.000 0.000 0.253 283 R C -0.835 175.404 176.300 -0.101 0.000 1.168 283 R CA -0.915 55.104 56.100 -0.134 0.000 1.014 283 R CB 1.381 31.581 30.300 -0.168 0.000 1.228 283 R HN -0.313 nan 8.270 nan 0.000 0.487 284 K N 1.801 122.174 120.400 -0.045 0.000 2.483 284 K HA 0.331 4.651 4.320 -0.000 0.000 0.256 284 K C -1.527 175.073 176.600 -0.001 0.000 0.961 284 K CA -0.451 55.883 56.287 0.077 0.000 0.873 284 K CB 1.559 34.081 32.500 0.036 0.000 1.107 284 K HN 0.381 nan 8.250 nan 0.000 0.432 285 V N 3.385 123.330 119.914 0.051 0.000 2.667 285 V HA 0.384 4.503 4.120 -0.000 0.000 0.308 285 V C 0.987 177.007 176.094 -0.123 0.000 1.048 285 V CA -0.646 61.537 62.300 -0.196 0.000 0.928 285 V CB 1.926 33.344 31.823 -0.676 0.000 1.004 285 V HN 0.637 nan 8.190 nan 0.000 0.444 286 E N 1.356 121.474 120.200 -0.138 0.000 2.290 286 E HA 0.194 4.543 4.350 -0.000 0.000 0.197 286 E C 0.031 176.587 176.600 -0.073 0.000 0.948 286 E CA 0.407 56.752 56.400 -0.092 0.000 0.895 286 E CB 0.696 30.353 29.700 -0.071 0.000 0.865 286 E HN 0.602 nan 8.360 nan 0.000 0.486 287 K N 0.378 120.724 120.400 -0.090 0.000 2.328 287 K HA 0.303 4.623 4.320 -0.000 0.000 0.246 287 K C 0.637 177.233 176.600 -0.007 0.000 0.955 287 K CA -0.553 55.715 56.287 -0.032 0.000 0.817 287 K CB 2.399 34.888 32.500 -0.018 0.000 1.208 287 K HN -0.179 nan 8.250 nan 0.000 0.432 288 I N 1.588 122.229 120.570 0.118 0.000 2.567 288 I HA -0.225 3.945 4.170 -0.000 0.000 0.257 288 I C 0.834 177.146 176.117 0.324 0.000 1.184 288 I CA 1.855 63.343 61.300 0.313 0.000 1.451 288 I CB -0.041 38.094 38.000 0.225 0.000 1.089 288 I HN 0.592 nan 8.210 nan 0.000 0.441 289 D N 0.387 120.881 120.400 0.157 0.000 2.277 289 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 289 D C 1.358 177.718 176.300 0.100 0.000 0.962 289 D CA 0.828 54.908 54.000 0.132 0.000 0.865 289 D CB -0.322 40.528 40.800 0.083 0.000 0.939 289 D HN 0.392 nan 8.370 nan 0.000 0.510 290 D N -0.289 120.115 120.400 0.007 0.000 2.363 290 D HA -0.037 4.602 4.640 -0.000 0.000 0.226 290 D C 0.058 176.311 176.300 -0.079 0.000 1.020 290 D CA 0.000 53.962 54.000 -0.063 0.000 0.892 290 D CB -0.360 40.355 40.800 -0.143 0.000 0.900 290 D HN 0.138 nan 8.370 nan 0.000 0.531 291 F N 1.410 121.392 119.950 0.054 0.000 2.543 291 F HA 0.182 4.708 4.527 -0.000 0.000 0.375 291 F C 1.093 176.947 175.800 0.089 0.000 1.075 291 F CA 0.048 58.093 58.000 0.075 0.000 1.225 291 F CB 0.522 39.639 39.000 0.195 0.000 1.099 291 F HN -0.452 nan 8.300 nan 0.000 0.561 292 K N 1.560 122.112 120.400 0.252 0.000 2.221 292 K HA 0.635 4.954 4.320 -0.000 0.000 0.243 292 K C 0.587 177.333 176.600 0.242 0.000 0.968 292 K CA -0.360 56.030 56.287 0.171 0.000 0.846 292 K CB 1.583 34.120 32.500 0.062 0.000 1.141 292 K HN 0.459 nan 8.250 nan 0.000 0.434 293 A N 1.252 124.173 122.820 0.167 0.000 2.070 293 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 293 A C 1.104 178.799 177.584 0.184 0.000 1.159 293 A CA 1.574 53.712 52.037 0.167 0.000 0.656 293 A CB -0.375 18.641 19.000 0.027 0.000 0.800 293 A HN 0.747 nan 8.150 nan 0.000 0.453 294 E N 0.388 120.647 120.200 0.098 0.000 2.358 294 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 294 E C 0.931 177.525 176.600 -0.009 0.000 1.010 294 E CA 0.711 57.140 56.400 0.049 0.000 0.856 294 E CB -0.172 29.537 29.700 0.016 0.000 0.795 294 E HN 0.501 nan 8.360 nan 0.000 0.504 295 D N -0.467 119.880 120.400 -0.089 0.000 2.350 295 D HA -0.063 4.576 4.640 -0.000 0.000 0.216 295 D C -0.182 175.753 176.300 -0.608 0.000 0.968 295 D CA 0.707 54.482 54.000 -0.375 0.000 0.894 295 D CB 0.031 40.520 40.800 -0.518 0.000 0.909 295 D HN 0.131 nan 8.370 nan 0.000 0.520 296 F N -0.231 119.731 119.950 0.020 0.000 2.575 296 F HA 0.466 4.993 4.527 -0.000 0.000 0.330 296 F C 0.371 176.171 175.800 -0.001 0.000 1.056 296 F CA -0.994 57.007 58.000 0.002 0.000 0.964 296 F CB 1.572 40.592 39.000 0.034 0.000 1.258 296 F HN -0.417 nan 8.300 nan 0.000 0.484 297 Q N 1.975 121.844 119.800 0.116 0.000 2.327 297 Q HA 0.365 4.705 4.340 -0.000 0.000 0.265 297 Q C -2.200 173.691 176.000 -0.181 0.000 0.993 297 Q CA -0.510 55.290 55.803 -0.006 0.000 0.885 297 Q CB 2.307 31.034 28.738 -0.019 0.000 1.379 297 Q HN 0.596 nan 8.270 nan 0.000 0.408 298 I N 4.325 124.713 120.570 -0.303 0.000 2.330 298 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 298 I C 0.080 176.056 176.117 -0.235 0.000 1.001 298 I CA -0.164 60.850 61.300 -0.476 0.000 1.193 298 I CB 1.207 38.676 38.000 -0.886 0.000 1.345 298 I HN 0.660 nan 8.210 nan 0.000 0.461 299 E N 3.998 124.099 120.200 -0.165 0.000 2.207 299 E HA 0.653 5.002 4.350 -0.000 0.000 0.270 299 E C 0.593 177.184 176.600 -0.016 0.000 0.927 299 E CA -0.830 55.531 56.400 -0.065 0.000 0.799 299 E CB 1.844 31.518 29.700 -0.044 0.000 1.172 299 E HN 0.735 nan 8.360 nan 0.000 0.404 300 G N 1.583 110.396 108.800 0.020 0.000 2.143 300 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.248 300 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.248 300 G C -0.604 174.367 174.900 0.119 0.000 0.991 300 G CA 0.353 45.484 45.100 0.051 0.000 0.689 300 G HN 0.565 nan 8.290 nan 0.000 0.522 301 Y N 1.917 122.183 120.300 -0.057 0.000 2.627 301 Y HA 0.451 5.001 4.550 -0.001 0.000 0.347 301 Y C 0.437 176.318 175.900 -0.031 0.000 1.099 301 Y CA -1.620 56.452 58.100 -0.047 0.000 1.408 301 Y CB -0.103 38.294 38.460 -0.106 0.000 1.247 301 Y HN 0.247 nan 8.280 nan 0.000 0.506 302 N N 8.130 126.734 118.700 -0.159 0.000 2.936 302 N HA 0.281 5.021 4.740 -0.000 0.000 0.243 302 N C -2.867 172.435 175.510 -0.345 0.000 1.149 302 N CA -1.700 51.200 53.050 -0.250 0.000 0.914 302 N CB 0.864 39.269 38.487 -0.137 0.000 1.179 302 N HN 0.318 nan 8.380 nan 0.000 0.502 303 P HA 0.086 nan 4.420 nan 0.000 0.274 303 P C -0.525 176.647 177.300 -0.215 0.000 1.256 303 P CA -0.021 62.853 63.100 -0.375 0.000 0.795 303 P CB 0.640 32.057 31.700 -0.472 0.000 1.038 304 H N 1.336 120.345 119.070 -0.101 0.000 2.562 304 H HA 0.158 4.714 4.556 -0.000 0.000 0.352 304 H C -1.673 173.625 175.328 -0.051 0.000 1.125 304 H CA -1.247 54.765 56.048 -0.061 0.000 1.379 304 H CB 0.144 29.884 29.762 -0.036 0.000 1.464 304 H HN 0.361 nan 8.280 nan 0.000 0.563 305 P HA -0.044 nan 4.420 nan 0.000 0.265 305 P C -0.167 177.161 177.300 0.048 0.000 1.187 305 P CA 0.083 63.215 63.100 0.053 0.000 0.766 305 P CB 0.785 32.516 31.700 0.051 0.000 0.820 306 T N 0.000 114.570 114.554 0.026 0.000 3.816 306 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 306 T CA 0.000 62.111 62.100 0.018 0.000 1.349 306 T CB 0.000 68.880 68.868 0.021 0.000 0.612 306 T HN 0.000 nan 8.240 nan 0.000 0.658