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 3gg5_1_A DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRCGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKIWDANGSR DFLDSLGFST DATA SEQUENCE REEGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQRVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPC HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP TIK 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 0.000 177.336 177.300 0.060 0.000 1.155 26 P CA 0.000 63.126 63.100 0.044 0.000 0.800 26 P CB 0.000 31.724 31.700 0.039 0.000 0.726 27 P HA -0.126 nan 4.420 nan 0.000 0.265 27 P C 0.005 177.398 177.300 0.156 0.000 1.151 27 P CA 0.487 63.647 63.100 0.100 0.000 0.755 27 P CB 0.483 32.231 31.700 0.081 0.000 0.756 28 H N 1.384 120.484 119.070 0.049 0.000 2.819 28 H HA 0.158 4.702 4.556 -0.020 0.000 0.303 28 H C 1.733 177.131 175.328 0.116 0.000 1.058 28 H CA 0.609 56.689 56.048 0.054 0.000 1.471 28 H CB 0.769 30.521 29.762 -0.018 0.000 1.480 28 H HN 0.611 nan 8.280 nan 0.000 0.517 29 G N 4.092 113.196 108.800 0.506 0.000 2.507 29 G HA2 -0.311 3.636 3.960 -0.020 0.000 0.221 29 G HA3 -0.311 3.636 3.960 -0.020 0.000 0.221 29 G C 1.349 176.667 174.900 0.697 0.000 1.119 29 G CA 0.832 46.284 45.100 0.585 0.000 0.751 29 G HN 0.754 nan 8.290 nan 0.000 0.574 30 E N -0.112 120.488 120.200 0.666 0.000 2.150 30 E HA -0.060 4.278 4.350 -0.020 0.000 0.193 30 E C 2.435 179.164 176.600 0.216 0.000 0.985 30 E CA 0.138 56.726 56.400 0.313 0.000 0.814 30 E CB -0.104 29.544 29.700 -0.087 0.000 0.752 30 E HN 0.304 nan 8.360 nan 0.000 0.466 31 L N 1.063 122.350 121.223 0.107 0.000 2.197 31 L HA -0.263 4.065 4.340 -0.020 0.000 0.215 31 L C 2.374 179.338 176.870 0.156 0.000 1.095 31 L CA 1.524 56.424 54.840 0.099 0.000 0.764 31 L CB -1.278 40.822 42.059 0.068 0.000 0.897 31 L HN 0.332 nan 8.230 nan 0.000 0.436 32 Q N -0.914 119.021 119.800 0.226 0.000 2.050 32 Q HA -0.246 4.082 4.340 -0.020 0.000 0.202 32 Q C 2.184 178.309 176.000 0.208 0.000 0.980 32 Q CA 1.874 57.763 55.803 0.143 0.000 0.840 32 Q CB -0.448 28.295 28.738 0.009 0.000 0.898 32 Q HN 0.578 nan 8.270 nan 0.000 0.424 33 Y N 1.242 121.666 120.300 0.207 0.000 2.163 33 Y HA -0.188 4.350 4.550 -0.020 0.000 0.288 33 Y C 2.119 178.089 175.900 0.118 0.000 1.136 33 Y CA 1.178 59.400 58.100 0.202 0.000 1.147 33 Y CB -0.291 38.334 38.460 0.275 0.000 0.987 33 Y HN -0.022 nan 8.280 nan 0.000 0.509 34 L N -0.158 121.155 121.223 0.150 0.000 1.970 34 L HA -0.228 4.099 4.340 -0.020 0.000 0.212 34 L C 2.736 179.584 176.870 -0.036 0.000 1.071 34 L CA 1.612 56.450 54.840 -0.004 0.000 0.751 34 L CB -1.443 40.648 42.059 0.053 0.000 0.889 34 L HN 0.476 nan 8.230 nan 0.000 0.432 35 G N -0.751 108.060 108.800 0.019 0.000 2.485 35 G HA2 -0.272 3.676 3.960 -0.020 0.000 0.221 35 G HA3 -0.272 3.676 3.960 -0.020 0.000 0.221 35 G C 1.446 176.348 174.900 0.004 0.000 1.115 35 G CA 0.600 45.705 45.100 0.010 0.000 0.751 35 G HN 0.513 nan 8.290 nan 0.000 0.567 36 Q N -0.379 119.411 119.800 -0.016 0.000 2.137 36 Q HA 0.108 4.436 4.340 -0.020 0.000 0.198 36 Q C 2.526 178.523 176.000 -0.006 0.000 0.960 36 Q CA 0.671 56.475 55.803 0.002 0.000 0.847 36 Q CB -0.082 28.658 28.738 0.004 0.000 0.915 36 Q HN 0.513 nan 8.270 nan 0.000 0.448 37 I N 0.981 121.477 120.570 -0.124 0.000 2.252 37 I HA -0.247 3.911 4.170 -0.020 0.000 0.245 37 I C 2.512 178.606 176.117 -0.038 0.000 1.102 37 I CA 0.858 62.088 61.300 -0.118 0.000 1.385 37 I CB -0.222 37.650 38.000 -0.213 0.000 1.064 37 I HN 0.191 nan 8.210 nan 0.000 0.414 38 Q N -0.028 119.762 119.800 -0.017 0.000 2.290 38 Q HA -0.318 4.010 4.340 -0.020 0.000 0.211 38 Q C 2.071 178.099 176.000 0.047 0.000 0.991 38 Q CA 1.900 57.712 55.803 0.015 0.000 0.893 38 Q CB -0.413 28.339 28.738 0.023 0.000 0.913 38 Q HN 0.595 nan 8.270 nan 0.000 0.428 39 H N -0.321 118.727 119.070 -0.038 0.000 2.307 39 H HA -0.009 4.535 4.556 -0.020 0.000 0.303 39 H C 1.859 177.175 175.328 -0.020 0.000 1.073 39 H CA 1.448 57.480 56.048 -0.027 0.000 1.338 39 H CB -0.146 29.599 29.762 -0.028 0.000 1.389 39 H HN 0.104 nan 8.280 nan 0.000 0.503 40 I N -0.065 120.456 120.570 -0.080 0.000 2.286 40 I HA -0.198 3.960 4.170 -0.020 0.000 0.245 40 I C 2.250 178.297 176.117 -0.118 0.000 1.104 40 I CA 0.666 61.893 61.300 -0.122 0.000 1.397 40 I CB -0.239 37.743 38.000 -0.030 0.000 1.072 40 I HN 0.213 nan 8.210 nan 0.000 0.417 41 L N -0.062 121.118 121.223 -0.073 0.000 2.081 41 L HA -0.240 4.088 4.340 -0.020 0.000 0.212 41 L C 2.584 179.409 176.870 -0.075 0.000 1.080 41 L CA 1.455 56.262 54.840 -0.056 0.000 0.754 41 L CB -0.635 41.407 42.059 -0.030 0.000 0.893 41 L HN 0.234 nan 8.230 nan 0.000 0.433 42 R N -1.187 119.252 120.500 -0.102 0.000 2.276 42 R HA 0.006 4.334 4.340 -0.020 0.000 0.196 42 R C 1.015 177.228 176.300 -0.145 0.000 0.961 42 R CA 0.762 56.808 56.100 -0.090 0.000 1.024 42 R CB 0.273 30.541 30.300 -0.052 0.000 0.940 42 R HN 0.405 nan 8.270 nan 0.000 0.480 43 C N -1.297 117.864 119.300 -0.231 0.000 4.260 43 C HA 0.323 4.771 4.460 -0.020 0.000 0.363 43 C C 0.931 175.813 174.990 -0.180 0.000 1.765 43 C CA -0.467 58.408 59.018 -0.238 0.000 1.877 43 C CB 0.225 27.689 27.740 -0.459 0.000 3.089 43 C HN 0.485 nan 8.230 nan 0.000 0.652 44 G N 1.617 110.324 108.800 -0.156 0.000 2.554 44 G HA2 0.439 4.387 3.960 -0.020 0.000 0.238 44 G HA3 0.439 4.387 3.960 -0.020 0.000 0.238 44 G C -0.028 174.838 174.900 -0.058 0.000 1.259 44 G CA 0.772 45.819 45.100 -0.087 0.000 0.843 44 G HN 0.730 nan 8.290 nan 0.000 0.582 45 V N -0.071 119.819 119.914 -0.039 0.000 2.994 45 V HA 0.714 4.822 4.120 -0.020 0.000 0.318 45 V C 0.422 176.490 176.094 -0.042 0.000 1.085 45 V CA -1.622 60.656 62.300 -0.037 0.000 0.998 45 V CB 1.783 33.587 31.823 -0.030 0.000 1.063 45 V HN 0.776 nan 8.190 nan 0.000 0.447 46 R N 1.922 122.395 120.500 -0.045 0.000 2.490 46 R HA 0.507 4.835 4.340 -0.020 0.000 0.280 46 R C -0.750 175.511 176.300 -0.064 0.000 1.077 46 R CA -0.192 55.875 56.100 -0.054 0.000 1.065 46 R CB 0.748 31.021 30.300 -0.045 0.000 1.003 46 R HN 0.986 nan 8.270 nan 0.000 0.470 47 K N 2.490 122.837 120.400 -0.087 0.000 2.575 47 K HA 0.172 4.480 4.320 -0.020 0.000 0.255 47 K C -1.683 174.840 176.600 -0.129 0.000 0.953 47 K CA -0.631 55.596 56.287 -0.100 0.000 0.840 47 K CB 1.234 33.670 32.500 -0.107 0.000 1.303 47 K HN 0.497 nan 8.250 nan 0.000 0.438 48 D N 2.297 122.638 120.400 -0.099 0.000 2.283 48 D HA 0.090 4.718 4.640 -0.020 0.000 0.248 48 D C -0.059 176.180 176.300 -0.101 0.000 1.072 48 D CA 0.064 54.012 54.000 -0.087 0.000 0.929 48 D CB 1.364 42.137 40.800 -0.046 0.000 1.182 48 D HN 0.614 nan 8.370 nan 0.000 0.433 49 D N -0.777 119.576 120.400 -0.078 0.000 2.496 49 D HA 0.118 4.746 4.640 -0.020 0.000 0.283 49 D C 0.854 177.152 176.300 -0.003 0.000 1.214 49 D CA -0.402 53.568 54.000 -0.051 0.000 1.089 49 D CB 0.550 41.357 40.800 0.011 0.000 1.141 49 D HN 0.144 nan 8.370 nan 0.000 0.580 50 R N -1.538 118.976 120.500 0.023 0.000 2.237 50 R HA -0.016 4.311 4.340 -0.020 0.000 0.219 50 R C 1.317 177.629 176.300 0.020 0.000 1.080 50 R CA 1.479 57.594 56.100 0.025 0.000 0.995 50 R CB -0.583 29.742 30.300 0.042 0.000 0.875 50 R HN 0.682 nan 8.270 nan 0.000 0.462 51 T N -3.250 111.323 114.554 0.031 0.000 3.176 51 T HA 0.319 4.657 4.350 -0.020 0.000 0.263 51 T C 1.211 175.921 174.700 0.017 0.000 1.021 51 T CA 0.320 62.432 62.100 0.021 0.000 0.905 51 T CB 0.907 69.793 68.868 0.030 0.000 1.057 51 T HN 0.359 nan 8.240 nan 0.000 0.558 52 G N 1.387 110.193 108.800 0.011 0.000 2.336 52 G HA2 -0.281 3.667 3.960 -0.020 0.000 0.233 52 G HA3 -0.281 3.667 3.960 -0.020 0.000 0.233 52 G C 0.354 175.261 174.900 0.012 0.000 1.053 52 G CA 0.078 45.180 45.100 0.002 0.000 0.625 52 G HN 0.794 nan 8.290 nan 0.000 0.511 53 T N 2.199 116.782 114.554 0.048 0.000 2.908 53 T HA 0.469 4.807 4.350 -0.020 0.000 0.301 53 T C 0.991 175.709 174.700 0.030 0.000 1.019 53 T CA 0.470 62.618 62.100 0.079 0.000 1.152 53 T CB 1.435 70.425 68.868 0.204 0.000 0.966 53 T HN 1.186 nan 8.240 nan 0.000 0.540 54 G N 2.148 110.946 108.800 -0.003 0.000 2.448 54 G HA2 0.586 4.534 3.960 -0.020 0.000 0.285 54 G HA3 0.586 4.534 3.960 -0.020 0.000 0.285 54 G C 0.001 174.828 174.900 -0.122 0.000 1.176 54 G CA -0.597 44.464 45.100 -0.065 0.000 0.852 54 G HN 0.903 nan 8.290 nan 0.000 0.530 55 T N -1.937 112.505 114.554 -0.187 0.000 2.812 55 T HA 0.607 4.945 4.350 -0.020 0.000 0.294 55 T C -1.179 173.447 174.700 -0.122 0.000 1.159 55 T CA -0.844 61.119 62.100 -0.227 0.000 1.008 55 T CB 1.717 70.327 68.868 -0.430 0.000 1.289 55 T HN 0.265 nan 8.240 nan 0.000 0.514 56 L N 2.125 123.302 121.223 -0.077 0.000 2.298 56 L HA 0.729 5.057 4.340 -0.020 0.000 0.284 56 L C -0.023 176.843 176.870 -0.006 0.000 1.013 56 L CA 0.047 54.862 54.840 -0.042 0.000 0.824 56 L CB 1.335 43.375 42.059 -0.031 0.000 1.221 56 L HN 0.974 nan 8.230 nan 0.000 0.418 57 S N 3.488 119.187 115.700 -0.001 0.000 2.536 57 S HA 0.904 5.361 4.470 -0.020 0.000 0.287 57 S C -1.200 173.434 174.600 0.057 0.000 1.101 57 S CA -0.497 57.734 58.200 0.052 0.000 0.950 57 S CB 1.632 64.848 63.200 0.027 0.000 1.056 57 S HN 0.258 nan 8.310 nan 0.000 0.481 58 V N 3.906 123.884 119.914 0.107 0.000 2.962 58 V HA 0.663 4.771 4.120 -0.020 0.000 0.313 58 V C -1.342 174.894 176.094 0.236 0.000 1.099 58 V CA -0.838 61.540 62.300 0.130 0.000 0.971 58 V CB 2.106 33.996 31.823 0.111 0.000 1.028 58 V HN 0.899 nan 8.190 nan 0.000 0.430 59 F N 2.827 122.800 119.950 0.038 0.000 2.430 59 F HA 0.753 5.268 4.527 -0.020 0.000 0.362 59 F C 0.222 176.037 175.800 0.026 0.000 1.103 59 F CA 0.350 58.368 58.000 0.031 0.000 1.045 59 F CB 1.224 40.240 39.000 0.027 0.000 1.276 59 F HN 0.739 nan 8.300 nan 0.000 0.444 60 G N 7.031 115.509 108.800 -0.537 0.000 2.881 60 G HA2 0.167 4.115 3.960 -0.020 0.000 0.597 60 G HA3 0.167 4.115 3.960 -0.020 0.000 0.597 60 G C -1.467 173.285 174.900 -0.247 0.000 1.188 60 G CA -0.680 44.136 45.100 -0.474 0.000 1.218 60 G HN 0.694 nan 8.290 nan 0.000 0.544 61 M N 0.740 120.195 119.600 -0.242 0.000 2.732 61 M HA 0.628 5.096 4.480 -0.020 0.000 0.272 61 M C -0.913 175.266 176.300 -0.202 0.000 1.203 61 M CA -0.812 54.381 55.300 -0.178 0.000 0.841 61 M CB 2.835 35.358 32.600 -0.128 0.000 1.685 61 M HN 0.490 nan 8.290 nan 0.000 0.492 62 Q N 1.039 120.740 119.800 -0.165 0.000 2.380 62 Q HA 0.705 5.033 4.340 -0.020 0.000 0.245 62 Q C -2.143 173.767 176.000 -0.149 0.000 0.893 62 Q CA -0.336 55.366 55.803 -0.168 0.000 0.922 62 Q CB 2.434 31.075 28.738 -0.161 0.000 1.432 62 Q HN 0.850 nan 8.270 nan 0.000 0.434 63 A N 3.159 125.892 122.820 -0.146 0.000 2.354 63 A HA 0.827 5.135 4.320 -0.020 0.000 0.321 63 A C -1.187 176.156 177.584 -0.401 0.000 1.125 63 A CA -0.684 51.188 52.037 -0.275 0.000 0.799 63 A CB 1.676 20.475 19.000 -0.334 0.000 1.293 63 A HN 0.690 nan 8.150 nan 0.000 0.452 64 R N 0.921 121.139 120.500 -0.471 0.000 2.246 64 R HA 0.507 4.835 4.340 -0.020 0.000 0.332 64 R C -1.883 174.158 176.300 -0.431 0.000 0.974 64 R CA -0.231 55.647 56.100 -0.371 0.000 0.837 64 R CB 0.448 30.619 30.300 -0.216 0.000 1.145 64 R HN 0.685 nan 8.270 nan 0.000 0.467 65 Y N 1.999 122.323 120.300 0.041 0.000 2.335 65 Y HA 0.202 4.739 4.550 -0.021 0.000 0.339 65 Y C 0.691 176.624 175.900 0.054 0.000 0.987 65 Y CA -0.619 57.527 58.100 0.077 0.000 1.140 65 Y CB 1.846 40.357 38.460 0.085 0.000 1.173 65 Y HN 0.478 nan 8.280 nan 0.000 0.486 66 S N 3.990 119.797 115.700 0.178 0.000 2.544 66 S HA 0.082 4.540 4.470 -0.020 0.000 0.290 66 S C 0.618 175.279 174.600 0.103 0.000 1.276 66 S CA -0.284 57.988 58.200 0.120 0.000 1.075 66 S CB 0.112 63.375 63.200 0.105 0.000 0.849 66 S HN 0.783 nan 8.310 nan 0.000 0.494 67 L N 4.361 125.648 121.223 0.108 0.000 2.607 67 L HA 0.301 4.629 4.340 -0.020 0.000 0.228 67 L C 1.496 178.439 176.870 0.121 0.000 1.123 67 L CA -0.091 54.832 54.840 0.138 0.000 0.890 67 L CB -0.172 41.982 42.059 0.160 0.000 1.103 67 L HN 0.558 nan 8.230 nan 0.000 0.468 68 R N 2.262 122.812 120.500 0.083 0.000 4.432 68 R HA -0.075 4.252 4.340 -0.020 0.000 0.165 68 R C 0.034 176.390 176.300 0.093 0.000 1.929 68 R CA 0.275 56.416 56.100 0.069 0.000 1.469 68 R CB -1.032 29.302 30.300 0.057 0.000 1.368 68 R HN 0.336 nan 8.270 nan 0.000 0.811 69 D N -0.994 119.486 120.400 0.134 0.000 2.686 69 D HA -0.249 4.379 4.640 -0.020 0.000 0.235 69 D C -0.632 175.781 176.300 0.189 0.000 1.160 69 D CA 1.177 55.316 54.000 0.231 0.000 0.645 69 D CB -1.059 39.851 40.800 0.184 0.000 1.039 69 D HN 0.564 nan 8.370 nan 0.000 0.423 70 E N -0.828 119.456 120.200 0.140 0.000 3.837 70 E HA 0.681 5.018 4.350 -0.020 0.000 0.280 70 E C -0.202 176.414 176.600 0.025 0.000 1.282 70 E CA -0.846 55.601 56.400 0.078 0.000 1.431 70 E CB 0.641 30.377 29.700 0.061 0.000 1.509 70 E HN 0.219 nan 8.360 nan 0.000 0.728 71 F N 0.927 120.680 119.950 -0.329 0.000 2.607 71 F HA 0.266 4.780 4.527 -0.022 0.000 0.322 71 F C -2.511 172.801 175.800 -0.813 0.000 1.176 71 F CA -2.270 55.416 58.000 -0.523 0.000 0.977 71 F CB 2.101 40.747 39.000 -0.589 0.000 1.242 71 F HN 0.035 nan 8.300 nan 0.000 0.465 72 P HA 0.157 nan 4.420 nan 0.000 0.214 72 P C -0.824 175.974 177.300 -0.837 0.000 1.826 72 P CA -0.059 61.994 63.100 -1.746 0.000 0.977 72 P CB 0.194 31.097 31.700 -1.328 0.000 1.930 73 L N 1.677 122.657 121.223 -0.406 0.000 2.292 73 L HA 0.274 4.602 4.340 -0.020 0.000 0.284 73 L C -0.251 176.719 176.870 0.167 0.000 1.065 73 L CA -0.642 54.072 54.840 -0.211 0.000 0.806 73 L CB 0.367 42.168 42.059 -0.431 0.000 1.175 73 L HN 0.084 nan 8.230 nan 0.000 0.431 74 L N 4.419 125.739 121.223 0.161 0.000 2.367 74 L HA 0.193 4.521 4.340 -0.020 0.000 0.275 74 L C 1.458 178.538 176.870 0.349 0.000 1.129 74 L CA 0.092 55.064 54.840 0.220 0.000 0.839 74 L CB 1.141 43.186 42.059 -0.023 0.000 1.133 74 L HN 0.869 nan 8.230 nan 0.000 0.453 75 T N -3.561 111.105 114.554 0.186 0.000 3.014 75 T HA -0.107 4.231 4.350 -0.020 0.000 0.263 75 T C 1.513 176.240 174.700 0.045 0.000 1.078 75 T CA 0.843 63.015 62.100 0.120 0.000 1.135 75 T CB -0.204 68.708 68.868 0.073 0.000 0.895 75 T HN 0.727 nan 8.240 nan 0.000 0.480 76 T N -1.261 113.270 114.554 -0.037 0.000 3.148 76 T HA 0.263 4.601 4.350 -0.020 0.000 0.253 76 T C 0.320 174.982 174.700 -0.064 0.000 1.134 76 T CA -0.214 61.777 62.100 -0.182 0.000 1.051 76 T CB -0.272 68.501 68.868 -0.158 0.000 0.959 76 T HN 0.575 nan 8.240 nan 0.000 0.525 77 K N 0.555 120.974 120.400 0.031 0.000 2.572 77 K HA 0.307 4.615 4.320 -0.020 0.000 0.263 77 K C -1.232 175.439 176.600 0.119 0.000 0.932 77 K CA -0.832 55.489 56.287 0.058 0.000 0.838 77 K CB 1.866 34.403 32.500 0.062 0.000 1.366 77 K HN 0.086 nan 8.250 nan 0.000 0.425 78 R N 3.107 123.670 120.500 0.104 0.000 2.480 78 R HA 0.091 4.418 4.340 -0.020 0.000 0.303 78 R C -0.621 175.842 176.300 0.272 0.000 0.985 78 R CA -0.117 56.114 56.100 0.219 0.000 1.051 78 R CB 0.257 30.661 30.300 0.173 0.000 0.935 78 R HN 0.319 nan 8.270 nan 0.000 0.410 79 V N 5.683 125.807 119.914 0.351 0.000 2.953 79 V HA 0.082 4.190 4.120 -0.020 0.000 0.304 79 V C 0.248 176.560 176.094 0.364 0.000 1.073 79 V CA -0.395 62.079 62.300 0.290 0.000 1.064 79 V CB 0.995 32.932 31.823 0.190 0.000 1.047 79 V HN 0.619 nan 8.190 nan 0.000 0.478 80 F N 4.586 124.628 119.950 0.153 0.000 2.605 80 F HA 0.171 4.687 4.527 -0.019 0.000 0.352 80 F C 0.777 176.586 175.800 0.015 0.000 1.236 80 F CA -1.418 56.659 58.000 0.129 0.000 1.267 80 F CB -0.446 38.666 39.000 0.187 0.000 1.632 80 F HN 0.751 nan 8.300 nan 0.000 0.639 81 W N 5.307 126.526 121.300 -0.135 0.000 2.248 81 W HA -0.340 4.307 4.660 -0.021 0.000 0.328 81 W C 2.018 178.246 176.519 -0.486 0.000 1.251 81 W CA 2.256 59.399 57.345 -0.336 0.000 1.178 81 W CB -0.533 28.781 29.460 -0.243 0.000 1.167 81 W HN 0.512 nan 8.180 nan 0.000 0.460 82 K N 0.023 120.020 120.400 -0.671 0.000 2.195 82 K HA -0.312 3.996 4.320 -0.020 0.000 0.216 82 K C 1.949 177.961 176.600 -0.980 0.000 1.039 82 K CA 3.011 58.874 56.287 -0.706 0.000 0.940 82 K CB -1.184 31.133 32.500 -0.304 0.000 0.778 82 K HN 0.400 nan 8.250 nan 0.000 0.475 83 G N 0.282 108.182 108.800 -1.500 0.000 2.484 83 G HA2 -0.252 3.696 3.960 -0.020 0.000 0.215 83 G HA3 -0.252 3.696 3.960 -0.020 0.000 0.215 83 G C 1.511 176.048 174.900 -0.605 0.000 1.219 83 G CA 1.324 45.718 45.100 -1.177 0.000 0.791 83 G HN 0.234 nan 8.290 nan 0.000 0.550 84 V N 1.173 120.588 119.914 -0.832 0.000 2.226 84 V HA -0.266 3.842 4.120 -0.020 0.000 0.254 84 V C 2.708 178.295 176.094 -0.844 0.000 1.065 84 V CA 2.116 63.842 62.300 -0.958 0.000 1.039 84 V CB -0.861 30.248 31.823 -1.188 0.000 0.653 84 V HN 0.372 nan 8.190 nan 0.000 0.450 85 L N 0.295 120.785 121.223 -1.223 0.000 1.956 85 L HA -0.218 4.110 4.340 -0.020 0.000 0.216 85 L C 2.393 178.890 176.870 -0.621 0.000 1.073 85 L CA 2.641 56.799 54.840 -1.138 0.000 0.762 85 L CB -1.305 39.913 42.059 -1.402 0.000 0.889 85 L HN 0.457 nan 8.230 nan 0.000 0.433 86 E N -0.708 119.167 120.200 -0.541 0.000 2.268 86 E HA -0.223 4.115 4.350 -0.020 0.000 0.195 86 E C 2.142 178.599 176.600 -0.239 0.000 0.995 86 E CA 0.997 57.204 56.400 -0.322 0.000 0.836 86 E CB -0.089 29.442 29.700 -0.280 0.000 0.763 86 E HN 0.652 nan 8.360 nan 0.000 0.491 87 E N -0.506 119.521 120.200 -0.288 0.000 2.274 87 E HA -0.156 4.182 4.350 -0.020 0.000 0.194 87 E C 1.627 178.026 176.600 -0.336 0.000 0.996 87 E CA 0.458 56.729 56.400 -0.215 0.000 0.840 87 E CB 0.119 29.750 29.700 -0.114 0.000 0.772 87 E HN 0.220 nan 8.360 nan 0.000 0.491 88 L N 0.297 121.324 121.223 -0.328 0.000 2.202 88 L HA 0.042 4.369 4.340 -0.020 0.000 0.205 88 L C 1.948 178.771 176.870 -0.078 0.000 1.083 88 L CA 1.018 55.698 54.840 -0.267 0.000 0.790 88 L CB -0.209 41.723 42.059 -0.211 0.000 0.942 88 L HN 0.147 nan 8.230 nan 0.000 0.452 89 L N -1.873 119.312 121.223 -0.063 0.000 2.079 89 L HA -0.239 4.088 4.340 -0.020 0.000 0.210 89 L C 2.241 179.180 176.870 0.116 0.000 1.081 89 L CA 1.673 56.545 54.840 0.054 0.000 0.752 89 L CB -0.820 41.274 42.059 0.059 0.000 0.896 89 L HN 0.442 nan 8.230 nan 0.000 0.433 90 W N 0.298 121.495 121.300 -0.172 0.000 2.318 90 W HA -0.275 4.376 4.660 -0.016 0.000 0.313 90 W C 2.199 178.661 176.519 -0.095 0.000 1.221 90 W CA 1.657 58.900 57.345 -0.169 0.000 1.266 90 W CB -0.379 28.912 29.460 -0.281 0.000 1.150 90 W HN 0.064 nan 8.180 nan 0.000 0.496 91 F N -0.419 119.472 119.950 -0.097 0.000 2.270 91 F HA -0.097 4.418 4.527 -0.020 0.000 0.295 91 F C 2.394 178.193 175.800 -0.003 0.000 1.087 91 F CA 0.549 58.349 58.000 -0.334 0.000 1.365 91 F CB -1.451 37.270 39.000 -0.464 0.000 1.056 91 F HN -0.238 nan 8.300 nan 0.000 0.506 92 I N 1.349 122.142 120.570 0.372 0.000 2.113 92 I HA -0.352 3.806 4.170 -0.020 0.000 0.242 92 I C 2.147 178.406 176.117 0.236 0.000 1.064 92 I CA 1.926 63.447 61.300 0.369 0.000 1.320 92 I CB -1.168 37.004 38.000 0.286 0.000 1.028 92 I HN 0.253 nan 8.210 nan 0.000 0.406 93 K N 1.155 121.643 120.400 0.146 0.000 2.574 93 K HA 0.075 4.383 4.320 -0.020 0.000 0.193 93 K C 1.187 177.844 176.600 0.095 0.000 1.035 93 K CA 0.894 57.252 56.287 0.118 0.000 0.982 93 K CB -0.443 32.126 32.500 0.116 0.000 0.795 93 K HN 0.388 nan 8.250 nan 0.000 0.491 94 G N 0.578 109.424 108.800 0.077 0.000 2.136 94 G HA2 -0.314 3.634 3.960 -0.020 0.000 0.242 94 G HA3 -0.314 3.634 3.960 -0.020 0.000 0.242 94 G C 0.036 174.894 174.900 -0.070 0.000 0.989 94 G CA 0.271 45.430 45.100 0.099 0.000 0.682 94 G HN 0.523 nan 8.290 nan 0.000 0.522 95 S N -0.514 114.958 115.700 -0.381 0.000 2.632 95 S HA 0.692 5.150 4.470 -0.020 0.000 0.271 95 S C 1.259 175.567 174.600 -0.487 0.000 1.260 95 S CA 0.998 58.978 58.200 -0.367 0.000 1.010 95 S CB 1.181 64.196 63.200 -0.308 0.000 0.965 95 S HN 1.154 nan 8.310 nan 0.000 0.534 96 T N 0.525 115.000 114.554 -0.130 0.000 3.337 96 T HA 0.320 4.658 4.350 -0.020 0.000 0.299 96 T C -0.338 174.429 174.700 0.112 0.000 0.998 96 T CA -0.634 61.396 62.100 -0.116 0.000 0.948 96 T CB -0.476 68.329 68.868 -0.104 0.000 1.170 96 T HN 0.428 nan 8.240 nan 0.000 0.508 97 N N 1.102 119.983 118.700 0.302 0.000 2.518 97 N HA 0.628 5.356 4.740 -0.020 0.000 0.254 97 N C 1.185 176.899 175.510 0.339 0.000 0.979 97 N CA -0.183 53.017 53.050 0.251 0.000 0.930 97 N CB 1.583 40.180 38.487 0.184 0.000 1.152 97 N HN 0.188 nan 8.380 nan 0.000 0.505 98 A N 4.330 127.278 122.820 0.212 0.000 1.997 98 A HA -0.227 4.081 4.320 -0.020 0.000 0.221 98 A C 1.879 179.423 177.584 -0.067 0.000 1.172 98 A CA 1.529 53.565 52.037 -0.001 0.000 0.645 98 A CB -0.295 18.745 19.000 0.068 0.000 0.813 98 A HN 0.769 nan 8.150 nan 0.000 0.454 99 K N -0.886 119.527 120.400 0.022 0.000 2.026 99 K HA -0.195 4.113 4.320 -0.020 0.000 0.208 99 K C 1.941 178.539 176.600 -0.003 0.000 1.048 99 K CA 1.506 57.798 56.287 0.007 0.000 0.929 99 K CB -0.222 32.296 32.500 0.031 0.000 0.713 99 K HN 0.423 nan 8.250 nan 0.000 0.439 100 E N 0.968 121.216 120.200 0.079 0.000 2.333 100 E HA -0.174 4.164 4.350 -0.020 0.000 0.200 100 E C 1.561 178.142 176.600 -0.031 0.000 1.010 100 E CA 0.632 57.096 56.400 0.107 0.000 0.841 100 E CB 0.013 29.869 29.700 0.260 0.000 0.757 100 E HN 0.128 nan 8.360 nan 0.000 0.508 101 L N -1.003 120.061 121.223 -0.265 0.000 2.189 101 L HA 0.158 4.486 4.340 -0.020 0.000 0.199 101 L C 2.146 178.835 176.870 -0.302 0.000 1.074 101 L CA 1.581 56.095 54.840 -0.544 0.000 0.783 101 L CB -1.069 40.199 42.059 -1.318 0.000 0.955 101 L HN 0.031 nan 8.230 nan 0.000 0.460 102 S N -0.696 114.874 115.700 -0.217 0.000 2.441 102 S HA -0.228 4.229 4.470 -0.020 0.000 0.242 102 S C 2.283 176.840 174.600 -0.071 0.000 1.018 102 S CA 1.623 59.757 58.200 -0.110 0.000 0.988 102 S CB -0.597 62.564 63.200 -0.065 0.000 0.778 102 S HN 0.752 nan 8.310 nan 0.000 0.498 103 S N 0.859 116.520 115.700 -0.064 0.000 2.440 103 S HA -0.073 4.385 4.470 -0.020 0.000 0.238 103 S C 1.327 175.905 174.600 -0.036 0.000 1.010 103 S CA 0.899 59.080 58.200 -0.032 0.000 0.972 103 S CB -0.362 62.831 63.200 -0.012 0.000 0.774 103 S HN 0.684 nan 8.310 nan 0.000 0.501 104 K N 0.678 121.039 120.400 -0.064 0.000 2.399 104 K HA 0.343 4.651 4.320 -0.020 0.000 0.204 104 K C 0.707 177.277 176.600 -0.051 0.000 1.023 104 K CA 0.299 56.552 56.287 -0.056 0.000 1.127 104 K CB 0.307 32.766 32.500 -0.069 0.000 0.856 104 K HN 0.469 nan 8.250 nan 0.000 0.514 105 G N 1.347 110.124 108.800 -0.038 0.000 2.520 105 G HA2 -0.179 3.769 3.960 -0.020 0.000 0.264 105 G HA3 -0.179 3.769 3.960 -0.020 0.000 0.264 105 G C -0.617 174.299 174.900 0.027 0.000 1.140 105 G CA -0.468 44.632 45.100 -0.000 0.000 1.012 105 G HN 0.130 nan 8.290 nan 0.000 0.511 106 V N 1.612 121.525 119.914 -0.002 0.000 2.653 106 V HA 0.503 4.611 4.120 -0.020 0.000 0.298 106 V C -0.130 175.964 176.094 0.001 0.000 1.097 106 V CA -0.942 61.383 62.300 0.042 0.000 0.908 106 V CB 1.889 33.679 31.823 -0.054 0.000 1.024 106 V HN 0.343 nan 8.190 nan 0.000 0.435 107 K N 4.693 125.113 120.400 0.034 0.000 2.726 107 K HA 0.265 4.573 4.320 -0.020 0.000 0.209 107 K C 0.924 177.511 176.600 -0.020 0.000 1.082 107 K CA 0.061 56.343 56.287 -0.008 0.000 1.081 107 K CB 0.862 33.355 32.500 -0.011 0.000 0.830 107 K HN 0.791 nan 8.250 nan 0.000 0.470 108 I N -3.858 116.704 120.570 -0.013 0.000 2.852 108 I HA 0.110 4.268 4.170 -0.020 0.000 0.264 108 I C 1.422 177.420 176.117 -0.199 0.000 1.179 108 I CA 0.690 61.930 61.300 -0.100 0.000 1.480 108 I CB 0.074 38.012 38.000 -0.103 0.000 1.111 108 I HN 0.029 nan 8.210 nan 0.000 0.441 109 W N 1.241 122.441 121.300 -0.166 0.000 2.630 109 W HA 0.124 4.772 4.660 -0.019 0.000 0.271 109 W C 1.881 178.306 176.519 -0.158 0.000 1.244 109 W CA 0.426 57.675 57.345 -0.160 0.000 1.353 109 W CB -0.002 29.326 29.460 -0.220 0.000 1.080 109 W HN 0.051 nan 8.180 nan 0.000 0.594 110 D N 0.456 120.891 120.400 0.057 0.000 2.244 110 D HA -0.271 4.357 4.640 -0.020 0.000 0.197 110 D C 2.119 178.423 176.300 0.007 0.000 1.006 110 D CA 2.018 56.028 54.000 0.018 0.000 0.888 110 D CB -0.627 40.168 40.800 -0.008 0.000 0.912 110 D HN 0.123 nan 8.370 nan 0.000 0.452 111 A N -0.068 122.733 122.820 -0.032 0.000 2.121 111 A HA -0.108 4.199 4.320 -0.020 0.000 0.218 111 A C 1.581 179.057 177.584 -0.179 0.000 1.154 111 A CA 0.909 52.916 52.037 -0.050 0.000 0.679 111 A CB -0.141 18.826 19.000 -0.056 0.000 0.795 111 A HN 0.232 nan 8.150 nan 0.000 0.458 112 N N -0.816 117.721 118.700 -0.273 0.000 2.273 112 N HA 0.112 4.840 4.740 -0.020 0.000 0.231 112 N C 0.948 176.349 175.510 -0.180 0.000 1.134 112 N CA 0.657 53.338 53.050 -0.615 0.000 0.856 112 N CB 0.694 38.944 38.487 -0.395 0.000 1.068 112 N HN 0.452 nan 8.380 nan 0.000 0.510 113 G N 0.274 109.063 108.800 -0.019 0.000 3.104 113 G HA2 -0.056 3.892 3.960 -0.020 0.000 0.237 113 G HA3 -0.056 3.892 3.960 -0.020 0.000 0.237 113 G C 0.444 175.400 174.900 0.093 0.000 1.035 113 G CA -0.080 45.056 45.100 0.061 0.000 0.844 113 G HN 0.218 nan 8.290 nan 0.000 0.531 114 S N 0.397 116.165 115.700 0.112 0.000 2.549 114 S HA 0.266 4.723 4.470 -0.020 0.000 0.283 114 S C 1.400 176.099 174.600 0.165 0.000 1.320 114 S CA -0.242 58.038 58.200 0.133 0.000 1.058 114 S CB 2.182 65.488 63.200 0.178 0.000 0.882 114 S HN 0.245 nan 8.310 nan 0.000 0.498 115 R N 2.855 123.426 120.500 0.119 0.000 2.196 115 R HA -0.220 4.108 4.340 -0.020 0.000 0.227 115 R C 1.700 178.072 176.300 0.119 0.000 1.108 115 R CA 2.780 58.944 56.100 0.107 0.000 0.884 115 R CB -1.163 29.180 30.300 0.073 0.000 0.839 115 R HN 0.983 nan 8.270 nan 0.000 0.431 116 D N -0.722 119.732 120.400 0.090 0.000 2.897 116 D HA -0.338 4.290 4.640 -0.020 0.000 0.560 116 D C 1.744 178.113 176.300 0.114 0.000 0.994 116 D CA 2.365 56.408 54.000 0.072 0.000 1.576 116 D CB -1.237 39.605 40.800 0.070 0.000 0.580 116 D HN 0.358 nan 8.370 nan 0.000 0.491 117 F N 0.780 120.755 119.950 0.042 0.000 2.206 117 F HA 0.108 4.624 4.527 -0.019 0.000 0.298 117 F C 2.597 178.441 175.800 0.073 0.000 1.090 117 F CA 0.375 58.404 58.000 0.048 0.000 1.323 117 F CB -0.451 38.584 39.000 0.059 0.000 1.028 117 F HN -0.057 nan 8.300 nan 0.000 0.492 118 L N 0.143 121.593 121.223 0.379 0.000 1.924 118 L HA -0.326 4.002 4.340 -0.020 0.000 0.222 118 L C 2.287 179.283 176.870 0.210 0.000 1.081 118 L CA 2.193 57.230 54.840 0.328 0.000 0.780 118 L CB -0.956 41.256 42.059 0.254 0.000 0.891 118 L HN 0.049 nan 8.230 nan 0.000 0.434 119 D N -0.501 119.977 120.400 0.130 0.000 2.565 119 D HA -0.296 4.332 4.640 -0.020 0.000 0.189 119 D C 2.118 178.401 176.300 -0.028 0.000 1.052 119 D CA 2.094 56.118 54.000 0.040 0.000 0.889 119 D CB -0.392 40.428 40.800 0.033 0.000 0.911 119 D HN 0.382 nan 8.370 nan 0.000 0.464 120 S N 0.095 115.776 115.700 -0.031 0.000 2.392 120 S HA -0.160 4.298 4.470 -0.020 0.000 0.232 120 S C 2.057 176.577 174.600 -0.134 0.000 1.041 120 S CA 0.763 58.899 58.200 -0.106 0.000 1.026 120 S CB -0.114 62.962 63.200 -0.207 0.000 0.845 120 S HN 0.334 nan 8.310 nan 0.000 0.465 121 L N -0.081 121.036 121.223 -0.176 0.000 2.616 121 L HA 0.254 4.582 4.340 -0.020 0.000 0.229 121 L C 1.397 177.874 176.870 -0.655 0.000 1.110 121 L CA 0.380 54.986 54.840 -0.390 0.000 0.884 121 L CB 0.059 41.915 42.059 -0.339 0.000 1.115 121 L HN 0.542 nan 8.230 nan 0.000 0.481 122 G N 0.491 109.067 108.800 -0.374 0.000 2.171 122 G HA2 -0.290 3.658 3.960 -0.020 0.000 0.238 122 G HA3 -0.290 3.658 3.960 -0.020 0.000 0.238 122 G C -0.166 174.574 174.900 -0.266 0.000 1.039 122 G CA -0.351 44.597 45.100 -0.253 0.000 0.759 122 G HN 0.207 nan 8.290 nan 0.000 0.501 123 F N 1.276 121.250 119.950 0.041 0.000 2.329 123 F HA 0.551 5.067 4.527 -0.019 0.000 0.362 123 F C 1.270 177.094 175.800 0.040 0.000 1.113 123 F CA -0.546 57.477 58.000 0.038 0.000 1.212 123 F CB 1.267 40.294 39.000 0.045 0.000 1.509 123 F HN -0.001 nan 8.300 nan 0.000 0.546 124 S N -0.207 115.578 115.700 0.141 0.000 2.575 124 S HA -0.027 4.431 4.470 -0.020 0.000 0.215 124 S C 1.625 176.274 174.600 0.083 0.000 0.966 124 S CA 0.453 58.706 58.200 0.088 0.000 0.911 124 S CB -0.005 63.222 63.200 0.046 0.000 0.780 124 S HN 0.604 nan 8.310 nan 0.000 0.514 125 T N 0.956 115.571 114.554 0.101 0.000 2.980 125 T HA 0.134 4.472 4.350 -0.020 0.000 0.239 125 T C 0.889 175.628 174.700 0.064 0.000 1.011 125 T CA -0.026 62.117 62.100 0.071 0.000 1.171 125 T CB 0.011 68.923 68.868 0.074 0.000 0.873 125 T HN 0.143 nan 8.240 nan 0.000 0.431 126 R N 3.484 124.034 120.500 0.083 0.000 2.404 126 R HA 0.030 4.358 4.340 -0.020 0.000 0.315 126 R C 0.189 176.523 176.300 0.057 0.000 1.032 126 R CA 0.054 56.184 56.100 0.049 0.000 0.992 126 R CB 0.349 30.671 30.300 0.037 0.000 0.959 126 R HN 0.519 nan 8.270 nan 0.000 0.428 127 E N 3.633 123.853 120.200 0.034 0.000 2.371 127 E HA 0.006 4.344 4.350 -0.020 0.000 0.257 127 E C -0.435 176.193 176.600 0.046 0.000 1.134 127 E CA -0.545 55.878 56.400 0.038 0.000 0.919 127 E CB 0.679 30.392 29.700 0.022 0.000 1.025 127 E HN 0.519 nan 8.360 nan 0.000 0.438 128 E N -0.344 119.885 120.200 0.049 0.000 2.653 128 E HA -0.085 4.253 4.350 -0.020 0.000 0.264 128 E C 0.717 177.349 176.600 0.054 0.000 0.949 128 E CA 1.478 57.911 56.400 0.056 0.000 0.953 128 E CB 0.009 29.737 29.700 0.047 0.000 0.925 128 E HN 0.815 nan 8.360 nan 0.000 0.475 129 G N 3.885 112.723 108.800 0.063 0.000 2.217 129 G HA2 -0.263 3.685 3.960 -0.020 0.000 0.246 129 G HA3 -0.263 3.685 3.960 -0.020 0.000 0.246 129 G C 0.078 175.021 174.900 0.071 0.000 0.990 129 G CA 0.217 45.355 45.100 0.063 0.000 0.627 129 G HN 0.670 nan 8.290 nan 0.000 0.522 130 D N 1.179 121.614 120.400 0.059 0.000 2.352 130 D HA 0.355 4.983 4.640 -0.020 0.000 0.245 130 D C 1.664 177.964 176.300 0.000 0.000 1.224 130 D CA -0.355 53.673 54.000 0.048 0.000 0.879 130 D CB 0.145 40.969 40.800 0.040 0.000 1.057 130 D HN 0.284 nan 8.370 nan 0.000 0.491 131 L N 3.387 124.590 121.223 -0.034 0.000 2.627 131 L HA 0.202 4.530 4.340 -0.020 0.000 0.233 131 L C 1.586 178.313 176.870 -0.239 0.000 1.144 131 L CA 0.113 54.901 54.840 -0.086 0.000 0.892 131 L CB -0.854 41.149 42.059 -0.093 0.000 1.039 131 L HN 0.622 nan 8.230 nan 0.000 0.442 132 G N 1.480 110.092 108.800 -0.314 0.000 2.697 132 G HA2 -0.241 3.706 3.960 -0.020 0.000 0.240 132 G HA3 -0.241 3.706 3.960 -0.020 0.000 0.240 132 G C -2.499 171.732 174.900 -1.114 0.000 1.346 132 G CA -0.654 44.049 45.100 -0.662 0.000 0.887 132 G HN 0.134 nan 8.290 nan 0.000 0.569 133 P HA 0.374 nan 4.420 nan 0.000 0.263 133 P C 0.610 177.535 177.300 -0.625 0.000 1.601 133 P CA 0.663 62.999 63.100 -1.272 0.000 1.161 133 P CB 0.034 30.939 31.700 -1.325 0.000 1.730 134 V N 0.940 120.529 119.914 -0.541 0.000 3.707 134 V HA 0.341 4.449 4.120 -0.020 0.000 0.293 134 V C 1.425 177.193 176.094 -0.543 0.000 1.307 134 V CA -0.639 61.323 62.300 -0.564 0.000 0.971 134 V CB -0.625 30.805 31.823 -0.656 0.000 1.263 134 V HN 0.089 nan 8.190 nan 0.000 0.473 135 Y N 1.694 121.666 120.300 -0.547 0.000 2.024 135 Y HA -0.253 4.284 4.550 -0.022 0.000 0.257 135 Y C 2.683 178.109 175.900 -0.790 0.000 1.233 135 Y CA 2.852 60.332 58.100 -1.033 0.000 1.087 135 Y CB -1.650 35.438 38.460 -2.287 0.000 0.905 135 Y HN 0.771 nan 8.280 nan 0.000 0.503 136 G N -2.316 106.200 108.800 -0.473 0.000 2.586 136 G HA2 -0.219 3.729 3.960 -0.020 0.000 0.215 136 G HA3 -0.219 3.729 3.960 -0.020 0.000 0.215 136 G C 1.358 176.305 174.900 0.078 0.000 1.128 136 G CA 0.794 45.793 45.100 -0.169 0.000 0.774 136 G HN 0.513 nan 8.290 nan 0.000 0.543 137 F N -0.523 119.346 119.950 -0.135 0.000 2.680 137 F HA 0.254 4.774 4.527 -0.012 0.000 0.290 137 F C 2.287 178.124 175.800 0.061 0.000 1.114 137 F CA 0.093 58.064 58.000 -0.048 0.000 1.333 137 F CB 0.435 39.264 39.000 -0.285 0.000 1.091 137 F HN -0.001 nan 8.300 nan 0.000 0.606 138 Q N -0.490 119.435 119.800 0.208 0.000 2.311 138 Q HA -0.111 4.217 4.340 -0.020 0.000 0.203 138 Q C 1.008 177.278 176.000 0.451 0.000 0.954 138 Q CA 0.822 56.822 55.803 0.329 0.000 0.885 138 Q CB -0.463 28.484 28.738 0.348 0.000 0.963 138 Q HN 0.532 nan 8.270 nan 0.000 0.471 139 W N 1.586 122.929 121.300 0.072 0.000 3.256 139 W HA 0.092 4.745 4.660 -0.012 0.000 0.269 139 W C 0.860 177.360 176.519 -0.031 0.000 1.310 139 W CA 0.191 57.566 57.345 0.050 0.000 1.673 139 W CB 0.517 30.007 29.460 0.050 0.000 1.115 139 W HN 0.176 nan 8.180 nan 0.000 0.686 140 R N -0.952 119.579 120.500 0.052 0.000 2.476 140 R HA 0.109 4.436 4.340 -0.020 0.000 0.299 140 R C -0.285 175.491 176.300 -0.874 0.000 0.699 140 R CA -0.156 55.764 56.100 -0.299 0.000 0.932 140 R CB -0.842 29.304 30.300 -0.257 0.000 1.512 140 R HN 0.209 nan 8.270 nan 0.000 0.557 141 H N 0.121 118.962 119.070 -0.382 0.000 3.503 141 H HA 0.049 4.597 4.556 -0.013 0.000 0.258 141 H C -0.898 174.084 175.328 -0.577 0.000 1.201 141 H CA -0.727 54.943 56.048 -0.630 0.000 1.024 141 H CB -0.150 28.842 29.762 -1.283 0.000 2.932 141 H HN 0.059 nan 8.280 nan 0.000 0.702 142 F N 2.734 122.512 119.950 -0.287 0.000 2.447 142 F HA 0.199 4.716 4.527 -0.018 0.000 0.339 142 F C 1.328 177.094 175.800 -0.058 0.000 1.196 142 F CA 2.143 60.067 58.000 -0.128 0.000 0.969 142 F CB -0.233 38.748 39.000 -0.032 0.000 1.106 142 F HN 0.551 nan 8.300 nan 0.000 0.594 143 G N 3.053 111.650 108.800 -0.340 0.000 2.428 143 G HA2 -0.086 3.862 3.960 -0.020 0.000 0.199 143 G HA3 -0.086 3.862 3.960 -0.020 0.000 0.199 143 G C 0.417 175.302 174.900 -0.026 0.000 1.005 143 G CA -0.327 44.666 45.100 -0.179 0.000 0.671 143 G HN 1.151 nan 8.290 nan 0.000 0.485 144 A N 0.459 123.268 122.820 -0.018 0.000 2.609 144 A HA 0.422 4.730 4.320 -0.020 0.000 0.232 144 A C 0.494 178.252 177.584 0.289 0.000 1.041 144 A CA 1.278 53.379 52.037 0.107 0.000 0.753 144 A CB 0.125 19.113 19.000 -0.020 0.000 0.966 144 A HN 0.598 nan 8.150 nan 0.000 0.510 145 E N 0.191 120.560 120.200 0.281 0.000 2.338 145 E HA 0.333 4.671 4.350 -0.020 0.000 0.272 145 E C -1.035 175.765 176.600 0.332 0.000 1.029 145 E CA 0.202 56.742 56.400 0.234 0.000 0.872 145 E CB 0.340 30.137 29.700 0.161 0.000 1.015 145 E HN 0.449 nan 8.360 nan 0.000 0.417 146 Y N 4.029 124.320 120.300 -0.015 0.000 2.326 146 Y HA 0.270 4.807 4.550 -0.022 0.000 0.337 146 Y C 0.754 176.644 175.900 -0.018 0.000 1.023 146 Y CA -0.114 57.862 58.100 -0.206 0.000 1.143 146 Y CB 0.639 38.759 38.460 -0.567 0.000 1.183 146 Y HN 0.572 nan 8.280 nan 0.000 0.485 147 R N 2.099 122.429 120.500 -0.284 0.000 1.855 147 R HA 0.182 4.510 4.340 -0.020 0.000 0.168 147 R C -0.527 175.364 176.300 -0.681 0.000 1.791 147 R CA 0.719 56.612 56.100 -0.345 0.000 1.428 147 R CB -0.021 30.130 30.300 -0.248 0.000 1.037 147 R HN 0.786 nan 8.270 nan 0.000 0.483 148 D N -1.123 118.873 120.400 -0.674 0.000 2.732 148 D HA 0.081 4.709 4.640 -0.020 0.000 0.292 148 D C 0.056 176.100 176.300 -0.427 0.000 1.135 148 D CA -0.724 52.899 54.000 -0.628 0.000 1.071 148 D CB 0.411 41.047 40.800 -0.273 0.000 1.457 148 D HN 0.171 nan 8.370 nan 0.000 0.547 149 M N -1.730 117.806 119.600 -0.106 0.000 2.704 149 M HA 0.376 4.844 4.480 -0.020 0.000 0.215 149 M C 0.067 176.380 176.300 0.021 0.000 1.156 149 M CA 0.835 56.182 55.300 0.078 0.000 1.002 149 M CB -0.211 32.457 32.600 0.113 0.000 1.781 149 M HN 0.407 nan 8.290 nan 0.000 0.486 150 E N 0.028 120.177 120.200 -0.085 0.000 2.712 150 E HA 0.114 4.452 4.350 -0.020 0.000 0.221 150 E C -0.437 176.042 176.600 -0.202 0.000 0.943 150 E CA -0.139 56.209 56.400 -0.087 0.000 1.259 150 E CB 0.919 30.583 29.700 -0.060 0.000 1.167 150 E HN 0.582 nan 8.360 nan 0.000 0.569 151 S N 2.076 117.547 115.700 -0.382 0.000 2.466 151 S HA 0.064 4.522 4.470 -0.020 0.000 0.286 151 S C -0.024 174.097 174.600 -0.797 0.000 1.221 151 S CA -0.661 57.202 58.200 -0.561 0.000 1.091 151 S CB 0.520 63.333 63.200 -0.646 0.000 0.956 151 S HN 0.158 nan 8.310 nan 0.000 0.501 152 D N 1.893 122.040 120.400 -0.422 0.000 2.488 152 D HA -0.083 4.545 4.640 -0.020 0.000 0.238 152 D C -0.347 175.776 176.300 -0.294 0.000 1.138 152 D CA 0.227 54.065 54.000 -0.270 0.000 0.873 152 D CB 0.126 40.858 40.800 -0.114 0.000 1.183 152 D HN 0.671 nan 8.370 nan 0.000 0.458 153 Y N 1.109 121.389 120.300 -0.033 0.000 2.557 153 Y HA 0.167 4.704 4.550 -0.021 0.000 0.247 153 Y C 0.854 176.833 175.900 0.132 0.000 1.164 153 Y CA -0.632 57.444 58.100 -0.040 0.000 1.218 153 Y CB 0.320 38.575 38.460 -0.341 0.000 1.210 153 Y HN 0.252 nan 8.280 nan 0.000 0.529 154 S N 0.495 116.341 115.700 0.244 0.000 2.711 154 S HA 0.017 4.475 4.470 -0.020 0.000 0.320 154 S C 1.678 176.383 174.600 0.174 0.000 1.240 154 S CA 0.913 59.243 58.200 0.216 0.000 1.034 154 S CB 0.198 63.470 63.200 0.120 0.000 0.741 154 S HN 0.871 nan 8.310 nan 0.000 0.496 155 G N 1.578 110.452 108.800 0.124 0.000 2.448 155 G HA2 -0.397 3.551 3.960 -0.020 0.000 0.257 155 G HA3 -0.397 3.551 3.960 -0.020 0.000 0.257 155 G C 0.122 175.072 174.900 0.083 0.000 0.997 155 G CA 1.011 46.153 45.100 0.071 0.000 0.635 155 G HN 0.857 nan 8.290 nan 0.000 0.556 156 Q N 0.542 120.442 119.800 0.165 0.000 2.352 156 Q HA 0.467 4.795 4.340 -0.020 0.000 0.260 156 Q C 1.031 177.100 176.000 0.116 0.000 0.976 156 Q CA 0.723 56.629 55.803 0.172 0.000 0.881 156 Q CB 0.389 29.279 28.738 0.253 0.000 1.235 156 Q HN 1.796 nan 8.270 nan 0.000 0.419 157 G N 0.904 109.738 108.800 0.056 0.000 2.881 157 G HA2 -0.234 3.714 3.960 -0.020 0.000 0.681 157 G HA3 -0.234 3.714 3.960 -0.020 0.000 0.681 157 G C -0.461 174.424 174.900 -0.024 0.000 1.567 157 G CA -0.475 44.625 45.100 0.000 0.000 1.013 157 G HN 0.649 nan 8.290 nan 0.000 0.580 158 V N 0.836 120.765 119.914 0.025 0.000 2.872 158 V HA 0.322 4.430 4.120 -0.020 0.000 0.307 158 V C 0.733 176.788 176.094 -0.065 0.000 1.072 158 V CA 0.888 63.188 62.300 0.001 0.000 1.148 158 V CB 1.608 33.460 31.823 0.048 0.000 0.954 158 V HN 0.891 nan 8.190 nan 0.000 0.490 159 D N 2.286 122.629 120.400 -0.095 0.000 2.460 159 D HA 0.246 4.874 4.640 -0.020 0.000 0.268 159 D C 1.008 177.251 176.300 -0.094 0.000 1.153 159 D CA -0.441 53.479 54.000 -0.134 0.000 0.929 159 D CB 1.065 41.780 40.800 -0.142 0.000 1.015 159 D HN 0.663 nan 8.370 nan 0.000 0.502 160 Q N 1.534 121.284 119.800 -0.082 0.000 2.369 160 Q HA -0.066 4.262 4.340 -0.020 0.000 0.206 160 Q C 1.625 177.550 176.000 -0.125 0.000 0.963 160 Q CA 0.274 56.018 55.803 -0.099 0.000 0.894 160 Q CB 0.302 28.973 28.738 -0.112 0.000 0.965 160 Q HN 0.349 nan 8.270 nan 0.000 0.475 161 L N 1.044 122.186 121.223 -0.135 0.000 2.056 161 L HA -0.164 4.164 4.340 -0.020 0.000 0.207 161 L C 2.265 179.065 176.870 -0.116 0.000 1.078 161 L CA 1.791 56.536 54.840 -0.158 0.000 0.749 161 L CB -0.407 41.578 42.059 -0.125 0.000 0.901 161 L HN 0.078 nan 8.230 nan 0.000 0.433 162 Q N 0.025 119.771 119.800 -0.089 0.000 1.993 162 Q HA -0.144 4.184 4.340 -0.020 0.000 0.202 162 Q C 2.375 178.324 176.000 -0.084 0.000 0.984 162 Q CA 1.711 57.468 55.803 -0.076 0.000 0.837 162 Q CB -0.364 28.337 28.738 -0.061 0.000 0.902 162 Q HN 0.497 nan 8.270 nan 0.000 0.423 163 R N -0.260 120.193 120.500 -0.079 0.000 2.139 163 R HA -0.111 4.217 4.340 -0.020 0.000 0.243 163 R C 2.334 178.584 176.300 -0.084 0.000 1.145 163 R CA 1.265 57.322 56.100 -0.071 0.000 0.976 163 R CB -0.822 29.442 30.300 -0.060 0.000 0.866 163 R HN 0.118 nan 8.270 nan 0.000 0.449 164 V N 1.992 121.843 119.914 -0.105 0.000 2.233 164 V HA -0.268 3.840 4.120 -0.020 0.000 0.247 164 V C 2.486 178.468 176.094 -0.187 0.000 1.050 164 V CA 1.748 63.964 62.300 -0.139 0.000 1.010 164 V CB -0.378 31.337 31.823 -0.179 0.000 0.637 164 V HN 0.188 nan 8.190 nan 0.000 0.444 165 I N 0.187 120.645 120.570 -0.187 0.000 2.069 165 I HA -0.280 3.878 4.170 -0.020 0.000 0.237 165 I C 2.352 178.403 176.117 -0.110 0.000 1.053 165 I CA 2.088 63.293 61.300 -0.158 0.000 1.311 165 I CB -1.675 36.257 38.000 -0.114 0.000 1.030 165 I HN 0.356 nan 8.210 nan 0.000 0.398 166 D N 1.033 121.382 120.400 -0.086 0.000 2.160 166 D HA -0.189 4.438 4.640 -0.020 0.000 0.189 166 D C 2.159 178.419 176.300 -0.067 0.000 1.003 166 D CA 2.340 56.300 54.000 -0.067 0.000 0.846 166 D CB -0.701 40.065 40.800 -0.056 0.000 0.949 166 D HN 0.324 nan 8.370 nan 0.000 0.446 167 T N 1.781 116.295 114.554 -0.067 0.000 2.699 167 T HA -0.153 4.185 4.350 -0.020 0.000 0.268 167 T C 2.037 176.697 174.700 -0.067 0.000 1.036 167 T CA 0.916 62.981 62.100 -0.058 0.000 1.147 167 T CB -0.207 68.633 68.868 -0.046 0.000 0.862 167 T HN 0.130 nan 8.240 nan 0.000 0.446 168 I N 1.336 121.849 120.570 -0.094 0.000 2.118 168 I HA -0.187 3.971 4.170 -0.020 0.000 0.241 168 I C 2.274 178.343 176.117 -0.079 0.000 1.070 168 I CA 1.707 62.948 61.300 -0.098 0.000 1.327 168 I CB -0.989 36.924 38.000 -0.145 0.000 1.034 168 I HN 0.294 nan 8.210 nan 0.000 0.405 169 K N 0.109 120.463 120.400 -0.077 0.000 2.283 169 K HA -0.124 4.184 4.320 -0.020 0.000 0.202 169 K C 2.052 178.621 176.600 -0.052 0.000 1.048 169 K CA 1.733 57.983 56.287 -0.062 0.000 0.948 169 K CB -0.118 32.347 32.500 -0.058 0.000 0.742 169 K HN 0.576 nan 8.250 nan 0.000 0.458 170 T N -0.962 113.562 114.554 -0.049 0.000 3.045 170 T HA 0.009 4.346 4.350 -0.020 0.000 0.239 170 T C 0.227 174.903 174.700 -0.041 0.000 1.008 170 T CA -0.116 61.959 62.100 -0.042 0.000 1.143 170 T CB 0.090 68.936 68.868 -0.037 0.000 0.894 170 T HN 0.072 nan 8.240 nan 0.000 0.451 171 N N 1.345 120.019 118.700 -0.043 0.000 2.533 171 N HA 0.328 5.055 4.740 -0.020 0.000 0.289 171 N C -3.029 172.449 175.510 -0.052 0.000 1.103 171 N CA -1.667 51.356 53.050 -0.045 0.000 0.877 171 N CB 1.944 40.408 38.487 -0.040 0.000 1.419 171 N HN 0.049 nan 8.380 nan 0.000 0.517 172 P HA 0.024 nan 4.420 nan 0.000 0.233 172 P C 0.049 177.283 177.300 -0.109 0.000 1.167 172 P CA 0.901 63.953 63.100 -0.080 0.000 0.770 172 P CB 0.369 32.021 31.700 -0.080 0.000 0.837 173 D N -1.184 119.160 120.400 -0.094 0.000 2.349 173 D HA 0.009 4.637 4.640 -0.020 0.000 0.214 173 D C 0.185 176.443 176.300 -0.071 0.000 1.063 173 D CA 0.068 54.001 54.000 -0.112 0.000 0.847 173 D CB -0.090 40.662 40.800 -0.080 0.000 0.933 173 D HN 0.117 nan 8.370 nan 0.000 0.513 174 D N 1.715 122.084 120.400 -0.050 0.000 2.583 174 D HA -0.109 4.519 4.640 -0.020 0.000 0.232 174 D C 1.095 177.393 176.300 -0.002 0.000 1.128 174 D CA 0.382 54.367 54.000 -0.025 0.000 0.859 174 D CB 0.659 41.448 40.800 -0.017 0.000 1.169 174 D HN 0.060 nan 8.370 nan 0.000 0.481 175 R N 3.316 123.825 120.500 0.016 0.000 2.546 175 R HA 0.093 4.421 4.340 -0.020 0.000 0.320 175 R C 0.092 176.421 176.300 0.048 0.000 1.021 175 R CA -0.281 55.848 56.100 0.049 0.000 1.088 175 R CB 0.249 30.571 30.300 0.036 0.000 1.278 175 R HN 0.302 nan 8.270 nan 0.000 0.557 176 R N 1.156 121.677 120.500 0.036 0.000 2.795 176 R HA 0.258 4.586 4.340 -0.020 0.000 0.320 176 R C -1.189 175.139 176.300 0.046 0.000 1.223 176 R CA -0.394 55.727 56.100 0.035 0.000 1.305 176 R CB -0.412 29.896 30.300 0.014 0.000 1.318 176 R HN 0.126 nan 8.270 nan 0.000 0.636 177 I N 2.522 123.147 120.570 0.091 0.000 2.347 177 I HA 0.430 4.588 4.170 -0.020 0.000 0.283 177 I C -0.428 175.808 176.117 0.199 0.000 1.058 177 I CA -0.543 60.833 61.300 0.126 0.000 1.202 177 I CB 0.878 38.979 38.000 0.168 0.000 1.386 177 I HN 0.229 nan 8.210 nan 0.000 0.475 178 I N 6.002 126.645 120.570 0.121 0.000 2.571 178 I HA 0.390 4.548 4.170 -0.020 0.000 0.289 178 I C -0.687 175.461 176.117 0.050 0.000 1.115 178 I CA -0.467 60.881 61.300 0.079 0.000 1.045 178 I CB 2.531 40.544 38.000 0.022 0.000 1.238 178 I HN 0.484 nan 8.210 nan 0.000 0.424 179 M N 6.116 125.758 119.600 0.070 0.000 2.167 179 M HA 0.444 4.912 4.480 -0.020 0.000 0.333 179 M C -1.236 175.105 176.300 0.069 0.000 1.030 179 M CA -0.221 55.092 55.300 0.022 0.000 0.963 179 M CB 1.390 33.998 32.600 0.013 0.000 1.589 179 M HN 0.682 nan 8.290 nan 0.000 0.431 180 C N 3.215 122.544 119.300 0.049 0.000 2.411 180 C HA 0.840 5.288 4.460 -0.020 0.000 0.330 180 C C 1.038 176.242 174.990 0.355 0.000 1.224 180 C CA -0.206 58.912 59.018 0.168 0.000 1.770 180 C CB 1.200 28.953 27.740 0.022 0.000 2.297 180 C HN 0.957 nan 8.230 nan 0.000 0.507 181 A N 3.736 126.876 122.820 0.533 0.000 2.431 181 A HA 0.250 4.558 4.320 -0.020 0.000 0.239 181 A C 0.496 178.348 177.584 0.447 0.000 1.230 181 A CA -0.274 52.095 52.037 0.553 0.000 0.928 181 A CB 0.015 19.368 19.000 0.588 0.000 1.006 181 A HN 0.887 nan 8.150 nan 0.000 0.520 182 W N 1.905 123.416 121.300 0.351 0.000 2.546 182 W HA 0.242 4.888 4.660 -0.024 0.000 0.323 182 W C -0.572 176.187 176.519 0.400 0.000 1.272 182 W CA -0.120 57.404 57.345 0.299 0.000 1.404 182 W CB 0.421 30.015 29.460 0.223 0.000 1.411 182 W HN 0.202 nan 8.180 nan 0.000 0.480 183 N N 6.963 125.675 118.700 0.020 0.000 2.626 183 N HA 0.206 4.934 4.740 -0.020 0.000 0.249 183 N C -1.773 173.638 175.510 -0.165 0.000 1.021 183 N CA -2.014 51.007 53.050 -0.047 0.000 0.886 183 N CB 1.618 39.932 38.487 -0.288 0.000 1.149 183 N HN 0.046 nan 8.380 nan 0.000 0.517 184 P HA -0.158 nan 4.420 nan 0.000 0.214 184 P C 1.459 178.763 177.300 0.007 0.000 1.163 184 P CA 0.985 64.123 63.100 0.064 0.000 0.883 184 P CB 0.518 32.343 31.700 0.209 0.000 0.788 185 R N -0.251 120.258 120.500 0.016 0.000 2.140 185 R HA -0.210 4.117 4.340 -0.020 0.000 0.250 185 R C 1.310 177.574 176.300 -0.060 0.000 1.150 185 R CA 2.171 58.263 56.100 -0.013 0.000 0.966 185 R CB -0.682 29.604 30.300 -0.022 0.000 0.869 185 R HN 0.136 nan 8.270 nan 0.000 0.445 186 D N -0.576 119.746 120.400 -0.129 0.000 2.354 186 D HA 0.040 4.668 4.640 -0.020 0.000 0.209 186 D C 1.659 177.845 176.300 -0.190 0.000 1.015 186 D CA 0.266 54.160 54.000 -0.176 0.000 0.867 186 D CB 0.244 40.898 40.800 -0.243 0.000 0.933 186 D HN 0.239 nan 8.370 nan 0.000 0.520 187 L N 0.397 121.510 121.223 -0.183 0.000 2.217 187 L HA 0.029 4.356 4.340 -0.020 0.000 0.211 187 L C -0.993 175.830 176.870 -0.078 0.000 1.107 187 L CA 0.557 55.277 54.840 -0.199 0.000 0.783 187 L CB -1.352 40.574 42.059 -0.221 0.000 0.919 187 L HN -0.118 nan 8.230 nan 0.000 0.442 188 P HA -0.019 nan 4.420 nan 0.000 0.261 188 P C 0.536 177.910 177.300 0.123 0.000 1.650 188 P CA 1.052 64.178 63.100 0.043 0.000 0.846 188 P CB 0.006 31.734 31.700 0.047 0.000 1.758 189 L N -3.083 118.201 121.223 0.102 0.000 4.639 189 L HA 0.179 4.506 4.340 -0.020 0.000 0.462 189 L C -0.399 176.368 176.870 -0.172 0.000 1.019 189 L CA 0.197 55.079 54.840 0.071 0.000 1.733 189 L CB 0.219 42.230 42.059 -0.080 0.000 1.673 189 L HN -0.004 nan 8.230 nan 0.000 0.613 190 M N -0.602 118.934 119.600 -0.107 0.000 2.409 190 M HA 0.407 4.875 4.480 -0.020 0.000 0.329 190 M C 1.615 177.927 176.300 0.019 0.000 1.180 190 M CA 0.245 55.440 55.300 -0.176 0.000 1.053 190 M CB 1.034 33.520 32.600 -0.190 0.000 1.586 190 M HN 0.004 nan 8.290 nan 0.000 0.461 191 A N 2.362 125.194 122.820 0.021 0.000 1.915 191 A HA -0.089 4.219 4.320 -0.020 0.000 0.220 191 A C 0.693 178.361 177.584 0.140 0.000 1.198 191 A CA 1.894 54.015 52.037 0.140 0.000 0.647 191 A CB -0.593 18.486 19.000 0.133 0.000 0.825 191 A HN 0.705 nan 8.150 nan 0.000 0.456 192 L N -6.133 115.156 121.223 0.110 0.000 2.409 192 L HA 0.696 5.023 4.340 -0.020 0.000 0.255 192 L C -3.199 173.655 176.870 -0.026 0.000 1.027 192 L CA -3.348 51.529 54.840 0.060 0.000 0.834 192 L CB -0.039 42.055 42.059 0.058 0.000 1.426 192 L HN -0.255 nan 8.230 nan 0.000 0.411 193 P HA 0.311 nan 4.420 nan 0.000 0.268 193 P C -2.532 174.722 177.300 -0.076 0.000 1.208 193 P CA -0.357 62.618 63.100 -0.207 0.000 0.777 193 P CB -0.262 31.361 31.700 -0.127 0.000 0.875 194 P HA 0.228 nan 4.420 nan 0.000 0.281 194 P C -0.403 177.097 177.300 0.333 0.000 1.264 194 P CA -0.353 62.849 63.100 0.169 0.000 0.824 194 P CB 0.686 32.553 31.700 0.280 0.000 1.092 195 C N -2.740 116.641 119.300 0.135 0.000 3.255 195 C HA 0.335 4.783 4.460 -0.020 0.000 0.282 195 C C 0.341 175.458 174.990 0.212 0.000 1.441 195 C CA -0.599 58.528 59.018 0.182 0.000 1.785 195 C CB -2.100 25.719 27.740 0.132 0.000 2.583 195 C HN 0.531 nan 8.230 nan 0.000 0.615 196 H N 0.775 120.125 119.070 0.468 0.000 2.746 196 H HA 0.515 5.058 4.556 -0.021 0.000 0.269 196 H C 1.259 176.891 175.328 0.507 0.000 1.248 196 H CA -0.021 56.246 56.048 0.366 0.000 1.258 196 H CB 0.982 30.922 29.762 0.297 0.000 1.441 196 H HN 0.364 nan 8.280 nan 0.000 0.508 197 A N 3.727 126.900 122.820 0.587 0.000 2.014 197 A HA 0.035 4.343 4.320 -0.020 0.000 0.218 197 A C 0.571 178.430 177.584 0.458 0.000 1.163 197 A CA 0.794 53.206 52.037 0.626 0.000 0.652 197 A CB 0.444 19.675 19.000 0.385 0.000 0.808 197 A HN 0.491 nan 8.150 nan 0.000 0.449 198 L N -1.009 120.417 121.223 0.337 0.000 2.643 198 L HA 0.478 4.806 4.340 -0.020 0.000 0.256 198 L C -1.723 175.194 176.870 0.078 0.000 0.931 198 L CA -0.348 54.609 54.840 0.195 0.000 0.895 198 L CB 1.084 43.227 42.059 0.140 0.000 1.430 198 L HN 0.557 nan 8.230 nan 0.000 0.419 199 C N 2.408 121.701 119.300 -0.011 0.000 3.086 199 C HA 0.866 5.314 4.460 -0.020 0.000 0.311 199 C C -0.700 174.134 174.990 -0.260 0.000 1.260 199 C CA -0.620 58.284 59.018 -0.189 0.000 1.426 199 C CB 1.543 29.102 27.740 -0.303 0.000 1.826 199 C HN 1.046 nan 8.230 nan 0.000 0.474 200 Q N 0.933 120.499 119.800 -0.390 0.000 2.433 200 Q HA 0.830 5.158 4.340 -0.020 0.000 0.279 200 Q C -1.869 173.860 176.000 -0.453 0.000 1.105 200 Q CA -0.466 55.209 55.803 -0.213 0.000 0.815 200 Q CB 1.920 30.600 28.738 -0.098 0.000 1.403 200 Q HN 0.739 nan 8.270 nan 0.000 0.435 201 F N 0.800 120.791 119.950 0.069 0.000 2.594 201 F HA 0.662 5.179 4.527 -0.016 0.000 0.335 201 F C -0.645 175.267 175.800 0.186 0.000 1.058 201 F CA -0.681 57.388 58.000 0.113 0.000 0.981 201 F CB 1.728 40.777 39.000 0.082 0.000 1.289 201 F HN 0.616 nan 8.300 nan 0.000 0.490 202 Y N -0.406 120.076 120.300 0.303 0.000 2.638 202 Y HA 0.752 5.291 4.550 -0.018 0.000 0.335 202 Y C -2.170 173.803 175.900 0.121 0.000 1.155 202 Y CA -0.979 57.214 58.100 0.155 0.000 1.046 202 Y CB 1.799 40.304 38.460 0.076 0.000 1.303 202 Y HN 0.378 nan 8.280 nan 0.000 0.460 203 V N 3.823 123.363 119.914 -0.623 0.000 2.932 203 V HA 0.782 4.890 4.120 -0.020 0.000 0.307 203 V C -1.449 174.435 176.094 -0.350 0.000 1.147 203 V CA -0.814 61.351 62.300 -0.224 0.000 0.951 203 V CB 1.749 33.480 31.823 -0.154 0.000 1.031 203 V HN 0.716 nan 8.190 nan 0.000 0.426 204 V N 3.953 123.777 119.914 -0.150 0.000 2.859 204 V HA 0.394 4.502 4.120 -0.020 0.000 0.257 204 V C -0.272 175.814 176.094 -0.014 0.000 1.691 204 V CA -0.520 61.728 62.300 -0.087 0.000 0.901 204 V CB 2.037 33.830 31.823 -0.049 0.000 1.246 204 V HN 0.977 nan 8.190 nan 0.000 0.466 205 N N 3.322 122.011 118.700 -0.018 0.000 2.725 205 N HA -0.178 4.550 4.740 -0.020 0.000 0.249 205 N C 0.614 176.118 175.510 -0.009 0.000 1.103 205 N CA 1.929 54.975 53.050 -0.006 0.000 0.707 205 N CB -1.013 37.480 38.487 0.011 0.000 1.043 205 N HN 1.859 nan 8.380 nan 0.000 0.553 206 S N -2.652 113.035 115.700 -0.021 0.000 3.614 206 S HA -0.280 4.177 4.470 -0.020 0.000 0.360 206 S C -0.125 174.469 174.600 -0.010 0.000 1.023 206 S CA 1.513 59.700 58.200 -0.022 0.000 1.114 206 S CB -1.465 61.720 63.200 -0.024 0.000 0.907 206 S HN 0.612 nan 8.310 nan 0.000 0.470 207 E N -0.346 119.858 120.200 0.006 0.000 2.248 207 E HA 0.691 5.029 4.350 -0.020 0.000 0.267 207 E C -0.946 175.690 176.600 0.060 0.000 0.877 207 E CA -1.050 55.367 56.400 0.029 0.000 0.759 207 E CB 1.450 31.176 29.700 0.043 0.000 1.182 207 E HN 0.316 nan 8.360 nan 0.000 0.418 208 L N 1.923 123.192 121.223 0.076 0.000 2.329 208 L HA 0.570 4.898 4.340 -0.020 0.000 0.279 208 L C -1.082 175.921 176.870 0.221 0.000 1.014 208 L CA 0.009 54.934 54.840 0.143 0.000 0.814 208 L CB 1.879 44.001 42.059 0.105 0.000 1.257 208 L HN 0.415 nan 8.230 nan 0.000 0.424 209 S N 2.492 118.389 115.700 0.327 0.000 2.671 209 S HA 0.682 5.140 4.470 -0.020 0.000 0.299 209 S C -1.469 173.300 174.600 0.282 0.000 1.116 209 S CA -0.575 57.788 58.200 0.272 0.000 0.912 209 S CB 1.736 65.048 63.200 0.186 0.000 1.130 209 S HN 0.825 nan 8.310 nan 0.000 0.501 210 C N 1.466 120.862 119.300 0.161 0.000 2.634 210 C HA 0.808 5.255 4.460 -0.020 0.000 0.313 210 C C -1.014 173.878 174.990 -0.162 0.000 1.198 210 C CA -0.227 58.748 59.018 -0.072 0.000 1.605 210 C CB 1.188 29.058 27.740 0.216 0.000 2.196 210 C HN 0.970 nan 8.230 nan 0.000 0.486 211 Q N 3.619 123.238 119.800 -0.302 0.000 2.347 211 Q HA 0.751 5.079 4.340 -0.020 0.000 0.271 211 Q C -1.962 173.889 176.000 -0.250 0.000 1.064 211 Q CA -0.610 55.020 55.803 -0.289 0.000 0.800 211 Q CB 1.886 30.478 28.738 -0.244 0.000 1.304 211 Q HN 0.745 nan 8.270 nan 0.000 0.438 212 L N 3.928 125.026 121.223 -0.207 0.000 2.346 212 L HA 0.543 4.871 4.340 -0.020 0.000 0.276 212 L C -2.084 174.764 176.870 -0.037 0.000 1.006 212 L CA -0.549 54.213 54.840 -0.130 0.000 0.817 212 L CB 1.809 43.830 42.059 -0.064 0.000 1.272 212 L HN 0.776 nan 8.230 nan 0.000 0.421 213 Y N 3.997 124.255 120.300 -0.069 0.000 2.447 213 Y HA 0.474 5.011 4.550 -0.021 0.000 0.325 213 Y C -0.594 175.346 175.900 0.067 0.000 0.976 213 Y CA -0.370 57.709 58.100 -0.036 0.000 1.280 213 Y CB 1.001 39.426 38.460 -0.057 0.000 1.104 213 Y HN 0.740 nan 8.280 nan 0.000 0.486 214 Q N 5.938 125.553 119.800 -0.309 0.000 2.331 214 Q HA 0.261 4.588 4.340 -0.020 0.000 0.257 214 Q C 1.019 176.869 176.000 -0.249 0.000 0.957 214 Q CA -0.587 55.195 55.803 -0.036 0.000 0.923 214 Q CB 0.863 29.657 28.738 0.094 0.000 1.212 214 Q HN 0.924 nan 8.270 nan 0.000 0.443 215 R N 1.428 121.918 120.500 -0.017 0.000 2.120 215 R HA -0.008 4.320 4.340 -0.020 0.000 0.234 215 R C 0.277 176.638 176.300 0.101 0.000 1.123 215 R CA 0.894 57.021 56.100 0.046 0.000 0.975 215 R CB 0.103 30.532 30.300 0.216 0.000 0.866 215 R HN 0.315 nan 8.270 nan 0.000 0.446 216 S N -0.302 115.486 115.700 0.146 0.000 2.677 216 S HA 0.558 5.016 4.470 -0.020 0.000 0.283 216 S C -1.060 173.663 174.600 0.204 0.000 1.159 216 S CA -0.550 57.799 58.200 0.249 0.000 1.001 216 S CB 1.932 65.318 63.200 0.309 0.000 1.032 216 S HN 0.446 nan 8.310 nan 0.000 0.487 217 G N 2.356 111.200 108.800 0.074 0.000 2.644 217 G HA2 0.392 4.340 3.960 -0.020 0.000 0.300 217 G HA3 0.392 4.340 3.960 -0.020 0.000 0.300 217 G C -1.164 173.393 174.900 -0.572 0.000 1.395 217 G CA -0.501 44.551 45.100 -0.081 0.000 0.964 217 G HN 0.605 nan 8.290 nan 0.000 0.511 218 D N 4.038 124.246 120.400 -0.321 0.000 2.508 218 D HA 0.052 4.680 4.640 -0.020 0.000 0.224 218 D C 1.909 178.242 176.300 0.054 0.000 1.171 218 D CA -0.589 53.302 54.000 -0.182 0.000 1.006 218 D CB 0.512 41.406 40.800 0.157 0.000 1.073 218 D HN 0.211 nan 8.370 nan 0.000 0.513 219 M N 1.361 120.985 119.600 0.041 0.000 2.202 219 M HA -0.029 4.439 4.480 -0.020 0.000 0.262 219 M C 2.048 178.502 176.300 0.257 0.000 1.063 219 M CA 0.848 56.269 55.300 0.202 0.000 1.097 219 M CB -1.567 31.072 32.600 0.065 0.000 1.382 219 M HN 0.311 nan 8.290 nan 0.000 0.413 220 G N 0.946 109.871 108.800 0.209 0.000 2.545 220 G HA2 -0.135 3.813 3.960 -0.020 0.000 0.217 220 G HA3 -0.135 3.813 3.960 -0.020 0.000 0.217 220 G C 1.310 176.285 174.900 0.125 0.000 1.218 220 G CA 0.383 45.569 45.100 0.142 0.000 0.787 220 G HN 0.438 nan 8.290 nan 0.000 0.571 221 L N 0.566 121.865 121.223 0.126 0.000 3.168 221 L HA 0.440 4.768 4.340 -0.020 0.000 0.277 221 L C 1.153 178.094 176.870 0.119 0.000 1.308 221 L CA 0.452 55.342 54.840 0.085 0.000 0.976 221 L CB 0.756 42.819 42.059 0.006 0.000 1.383 221 L HN 0.466 nan 8.230 nan 0.000 0.572 222 G N -1.510 107.398 108.800 0.179 0.000 4.286 222 G HA2 -0.072 3.876 3.960 -0.020 0.000 0.204 222 G HA3 -0.072 3.876 3.960 -0.020 0.000 0.204 222 G C 0.821 175.882 174.900 0.269 0.000 1.218 222 G CA 0.419 45.618 45.100 0.166 0.000 1.010 222 G HN -0.149 nan 8.290 nan 0.000 0.384 223 V N 2.840 122.922 119.914 0.281 0.000 2.257 223 V HA -0.211 3.897 4.120 -0.020 0.000 0.257 223 V C 0.243 176.464 176.094 0.212 0.000 1.077 223 V CA 3.309 65.812 62.300 0.339 0.000 1.063 223 V CB -1.141 30.951 31.823 0.448 0.000 0.664 223 V HN 0.400 nan 8.190 nan 0.000 0.450 224 P HA -0.132 nan 4.420 nan 0.000 0.217 224 P C 1.661 178.974 177.300 0.021 0.000 1.151 224 P CA 1.234 64.285 63.100 -0.081 0.000 0.828 224 P CB -0.149 31.455 31.700 -0.160 0.000 0.788 225 F N 1.550 121.497 119.950 -0.005 0.000 2.043 225 F HA -0.329 4.185 4.527 -0.021 0.000 0.297 225 F C 1.722 177.511 175.800 -0.018 0.000 1.118 225 F CA 2.091 60.098 58.000 0.013 0.000 1.202 225 F CB -1.086 37.958 39.000 0.074 0.000 0.965 225 F HN -0.114 nan 8.300 nan 0.000 0.482 226 N N 0.305 119.288 118.700 0.472 0.000 2.137 226 N HA -0.225 4.503 4.740 -0.020 0.000 0.190 226 N C 1.838 177.356 175.510 0.014 0.000 1.017 226 N CA 1.878 55.115 53.050 0.312 0.000 0.859 226 N CB -0.326 38.388 38.487 0.378 0.000 1.002 226 N HN 0.360 nan 8.380 nan 0.000 0.428 227 I N 0.620 121.103 120.570 -0.145 0.000 2.193 227 I HA -0.207 3.950 4.170 -0.020 0.000 0.240 227 I C 2.427 178.244 176.117 -0.501 0.000 1.084 227 I CA 0.648 61.731 61.300 -0.363 0.000 1.365 227 I CB -0.427 37.335 38.000 -0.397 0.000 1.064 227 I HN 0.155 nan 8.210 nan 0.000 0.410 228 A N 0.188 122.763 122.820 -0.409 0.000 1.882 228 A HA -0.383 3.925 4.320 -0.020 0.000 0.220 228 A C 2.465 179.900 177.584 -0.248 0.000 1.253 228 A CA 2.839 54.681 52.037 -0.325 0.000 0.664 228 A CB -1.370 17.482 19.000 -0.248 0.000 0.838 228 A HN 0.419 nan 8.150 nan 0.000 0.460 229 S N -2.119 113.381 115.700 -0.334 0.000 2.380 229 S HA -0.223 4.235 4.470 -0.020 0.000 0.229 229 S C 1.791 176.122 174.600 -0.449 0.000 1.043 229 S CA 2.114 60.091 58.200 -0.373 0.000 1.038 229 S CB -0.463 62.577 63.200 -0.267 0.000 0.872 229 S HN 0.632 nan 8.310 nan 0.000 0.456 230 Y N 0.343 120.452 120.300 -0.318 0.000 2.497 230 Y HA 0.454 4.990 4.550 -0.023 0.000 0.265 230 Y C 2.320 177.913 175.900 -0.511 0.000 1.111 230 Y CA 0.261 58.134 58.100 -0.378 0.000 1.288 230 Y CB -0.372 37.843 38.460 -0.409 0.000 1.082 230 Y HN 0.324 nan 8.280 nan 0.000 0.536 231 A N -0.283 122.214 122.820 -0.539 0.000 1.968 231 A HA -0.094 4.214 4.320 -0.020 0.000 0.217 231 A C 2.019 179.758 177.584 0.258 0.000 1.169 231 A CA 1.035 52.850 52.037 -0.370 0.000 0.638 231 A CB -0.704 17.702 19.000 -0.989 0.000 0.812 231 A HN 0.355 nan 8.150 nan 0.000 0.446 232 L N -0.494 120.870 121.223 0.235 0.000 1.937 232 L HA -0.110 4.218 4.340 -0.020 0.000 0.213 232 L C 2.141 179.054 176.870 0.072 0.000 1.077 232 L CA 2.056 56.977 54.840 0.135 0.000 0.758 232 L CB -1.071 40.919 42.059 -0.116 0.000 0.888 232 L HN 0.301 nan 8.230 nan 0.000 0.433 233 L N -0.242 120.981 121.223 -0.000 0.000 2.125 233 L HA -0.388 3.940 4.340 -0.020 0.000 0.234 233 L C 2.442 179.447 176.870 0.226 0.000 1.110 233 L CA 2.910 57.813 54.840 0.104 0.000 0.832 233 L CB -1.732 40.439 42.059 0.186 0.000 0.922 233 L HN 0.546 nan 8.230 nan 0.000 0.449 234 T N -1.673 113.073 114.554 0.320 0.000 2.652 234 T HA -0.256 4.082 4.350 -0.020 0.000 0.267 234 T C 1.737 176.610 174.700 0.290 0.000 1.039 234 T CA 1.880 64.212 62.100 0.386 0.000 1.153 234 T CB -0.638 68.463 68.868 0.389 0.000 0.863 234 T HN 0.430 nan 8.240 nan 0.000 0.428 235 Y N 0.679 121.077 120.300 0.162 0.000 2.151 235 Y HA -0.189 4.349 4.550 -0.020 0.000 0.284 235 Y C 2.627 178.623 175.900 0.160 0.000 1.166 235 Y CA 1.375 59.568 58.100 0.154 0.000 1.163 235 Y CB -0.351 38.185 38.460 0.126 0.000 0.974 235 Y HN 0.135 nan 8.280 nan 0.000 0.511 236 M N -0.808 118.939 119.600 0.244 0.000 2.117 236 M HA -0.227 4.241 4.480 -0.020 0.000 0.262 236 M C 1.841 178.309 176.300 0.281 0.000 1.065 236 M CA 1.724 57.112 55.300 0.146 0.000 1.114 236 M CB -0.250 32.319 32.600 -0.052 0.000 1.361 236 M HN 0.231 nan 8.290 nan 0.000 0.408 237 I N -0.837 119.834 120.570 0.169 0.000 2.617 237 I HA -0.151 4.007 4.170 -0.020 0.000 0.256 237 I C 2.428 178.580 176.117 0.058 0.000 1.167 237 I CA 0.728 62.075 61.300 0.078 0.000 1.469 237 I CB -0.490 37.438 38.000 -0.119 0.000 1.098 237 I HN 0.228 nan 8.210 nan 0.000 0.436 238 A N 0.198 123.064 122.820 0.077 0.000 1.930 238 A HA -0.260 4.048 4.320 -0.020 0.000 0.217 238 A C 2.127 179.741 177.584 0.050 0.000 1.175 238 A CA 1.714 53.765 52.037 0.023 0.000 0.627 238 A CB -0.803 18.174 19.000 -0.040 0.000 0.815 238 A HN 0.449 nan 8.150 nan 0.000 0.443 239 H N -0.615 118.516 119.070 0.102 0.000 2.253 239 H HA -0.089 4.455 4.556 -0.021 0.000 0.299 239 H C 1.787 177.181 175.328 0.110 0.000 1.064 239 H CA 2.228 58.368 56.048 0.153 0.000 1.264 239 H CB -0.302 29.656 29.762 0.326 0.000 1.371 239 H HN 0.301 nan 8.280 nan 0.000 0.493 240 I N 0.287 121.012 120.570 0.258 0.000 2.315 240 I HA -0.266 3.892 4.170 -0.020 0.000 0.251 240 I C 1.997 178.108 176.117 -0.011 0.000 1.125 240 I CA 2.177 63.547 61.300 0.117 0.000 1.392 240 I CB -0.258 37.831 38.000 0.149 0.000 1.065 240 I HN 0.619 nan 8.210 nan 0.000 0.424 241 T N -2.741 111.799 114.554 -0.023 0.000 3.069 241 T HA 0.316 4.654 4.350 -0.020 0.000 0.252 241 T C 1.405 176.059 174.700 -0.076 0.000 1.053 241 T CA 0.153 62.218 62.100 -0.058 0.000 0.964 241 T CB -0.182 68.645 68.868 -0.069 0.000 1.005 241 T HN 0.449 nan 8.240 nan 0.000 0.532 242 G N 1.937 110.673 108.800 -0.107 0.000 2.390 242 G HA2 -0.235 3.713 3.960 -0.020 0.000 0.299 242 G HA3 -0.235 3.713 3.960 -0.020 0.000 0.299 242 G C -0.038 174.815 174.900 -0.078 0.000 1.002 242 G CA 0.362 45.388 45.100 -0.123 0.000 0.979 242 G HN 0.652 nan 8.290 nan 0.000 0.513 243 L N -0.789 120.398 121.223 -0.060 0.000 2.439 243 L HA 0.453 4.780 4.340 -0.020 0.000 0.259 243 L C 1.201 178.043 176.870 -0.046 0.000 1.129 243 L CA -0.880 53.932 54.840 -0.046 0.000 0.803 243 L CB 0.816 42.854 42.059 -0.035 0.000 1.161 243 L HN 0.386 nan 8.230 nan 0.000 0.462 244 K N 1.037 121.414 120.400 -0.037 0.000 2.174 244 K HA 0.428 4.736 4.320 -0.020 0.000 0.275 244 K C -2.645 173.921 176.600 -0.057 0.000 1.015 244 K CA -1.910 54.348 56.287 -0.048 0.000 0.933 244 K CB 0.338 32.819 32.500 -0.031 0.000 1.025 244 K HN 0.147 nan 8.250 nan 0.000 0.463 245 P HA -0.003 nan 4.420 nan 0.000 0.271 245 P C -0.254 177.023 177.300 -0.039 0.000 1.226 245 P CA 0.137 63.142 63.100 -0.157 0.000 0.765 245 P CB 1.294 32.708 31.700 -0.477 0.000 0.835 246 G N 2.582 111.405 108.800 0.038 0.000 3.157 246 G HA2 0.183 4.131 3.960 -0.020 0.000 0.206 246 G HA3 0.183 4.131 3.960 -0.020 0.000 0.206 246 G C -0.643 174.315 174.900 0.097 0.000 1.903 246 G CA -0.037 45.107 45.100 0.074 0.000 0.771 246 G HN 0.317 nan 8.290 nan 0.000 0.750 247 D N -0.222 120.241 120.400 0.104 0.000 2.181 247 D HA 0.482 5.109 4.640 -0.020 0.000 0.248 247 D C -1.332 175.065 176.300 0.162 0.000 1.020 247 D CA -0.333 53.729 54.000 0.103 0.000 0.891 247 D CB 2.247 43.061 40.800 0.023 0.000 1.187 247 D HN 0.013 nan 8.370 nan 0.000 0.443 248 F N 2.024 122.013 119.950 0.066 0.000 2.408 248 F HA 0.514 5.028 4.527 -0.022 0.000 0.344 248 F C -0.800 175.037 175.800 0.063 0.000 1.112 248 F CA -0.840 57.201 58.000 0.068 0.000 1.096 248 F CB 0.512 39.563 39.000 0.085 0.000 1.129 248 F HN 0.178 nan 8.300 nan 0.000 0.486 249 I N 6.002 125.996 120.570 -0.961 0.000 2.465 249 I HA 0.231 4.389 4.170 -0.020 0.000 0.291 249 I C -0.823 174.771 176.117 -0.871 0.000 1.014 249 I CA -0.524 60.339 61.300 -0.729 0.000 1.093 249 I CB 1.617 39.361 38.000 -0.426 0.000 1.267 249 I HN 0.577 nan 8.210 nan 0.000 0.431 250 H N 5.041 123.731 119.070 -0.634 0.000 2.519 250 H HA 0.474 5.018 4.556 -0.021 0.000 0.316 250 H C -1.161 174.043 175.328 -0.207 0.000 1.065 250 H CA -0.358 55.486 56.048 -0.341 0.000 1.264 250 H CB 1.140 30.908 29.762 0.010 0.000 1.413 250 H HN 0.461 nan 8.280 nan 0.000 0.465 251 T N 6.308 120.668 114.554 -0.324 0.000 2.881 251 T HA 0.368 4.706 4.350 -0.020 0.000 0.290 251 T C -0.546 173.808 174.700 -0.576 0.000 1.000 251 T CA -0.592 61.277 62.100 -0.385 0.000 0.978 251 T CB 1.096 69.842 68.868 -0.202 0.000 0.997 251 T HN 0.432 nan 8.240 nan 0.000 0.443 252 L N 1.642 122.545 121.223 -0.533 0.000 2.319 252 L HA 0.726 5.054 4.340 -0.020 0.000 0.267 252 L C 1.138 177.728 176.870 -0.467 0.000 1.011 252 L CA -0.614 53.922 54.840 -0.507 0.000 0.818 252 L CB 2.035 43.881 42.059 -0.355 0.000 1.316 252 L HN 0.842 nan 8.230 nan 0.000 0.432 253 G N -0.681 107.903 108.800 -0.361 0.000 2.764 253 G HA2 -0.048 3.900 3.960 -0.020 0.000 0.218 253 G HA3 -0.048 3.900 3.960 -0.020 0.000 0.218 253 G C -0.029 174.942 174.900 0.119 0.000 1.304 253 G CA 0.070 45.030 45.100 -0.234 0.000 0.847 253 G HN 0.549 nan 8.290 nan 0.000 0.610 254 D N 2.049 122.641 120.400 0.319 0.000 2.468 254 D HA 0.490 5.118 4.640 -0.020 0.000 0.218 254 D C -0.010 176.467 176.300 0.294 0.000 1.155 254 D CA -0.237 53.994 54.000 0.385 0.000 0.924 254 D CB 0.627 41.612 40.800 0.308 0.000 1.029 254 D HN 0.204 nan 8.370 nan 0.000 0.515 255 A N 5.187 128.113 122.820 0.177 0.000 2.309 255 A HA 0.386 4.694 4.320 -0.020 0.000 0.290 255 A C -0.151 177.520 177.584 0.145 0.000 1.206 255 A CA -0.422 51.658 52.037 0.071 0.000 0.850 255 A CB 0.277 19.292 19.000 0.025 0.000 1.118 255 A HN 0.674 nan 8.150 nan 0.000 0.523 256 H N 1.239 120.331 119.070 0.037 0.000 2.768 256 H HA 0.635 5.178 4.556 -0.020 0.000 0.371 256 H C -0.951 174.377 175.328 -0.000 0.000 1.151 256 H CA -1.011 55.026 56.048 -0.018 0.000 1.165 256 H CB 1.339 31.037 29.762 -0.106 0.000 1.722 256 H HN 0.691 nan 8.280 nan 0.000 0.543 257 I N 0.546 121.175 120.570 0.097 0.000 2.392 257 I HA 0.380 4.537 4.170 -0.020 0.000 0.295 257 I C -0.947 175.207 176.117 0.062 0.000 0.985 257 I CA -0.914 60.469 61.300 0.138 0.000 1.221 257 I CB 1.052 39.131 38.000 0.132 0.000 1.366 257 I HN 0.374 nan 8.210 nan 0.000 0.467 258 Y N 4.858 125.213 120.300 0.093 0.000 2.457 258 Y HA 0.104 4.641 4.550 -0.021 0.000 0.341 258 Y C 1.117 176.905 175.900 -0.187 0.000 1.240 258 Y CA -0.014 58.017 58.100 -0.114 0.000 1.437 258 Y CB 0.803 39.081 38.460 -0.304 0.000 1.328 258 Y HN 0.606 nan 8.280 nan 0.000 0.588 259 L N 0.150 121.360 121.223 -0.021 0.000 2.156 259 L HA -0.117 4.210 4.340 -0.020 0.000 0.208 259 L C 1.536 178.382 176.870 -0.040 0.000 1.095 259 L CA 1.473 56.296 54.840 -0.029 0.000 0.770 259 L CB -1.032 41.019 42.059 -0.014 0.000 0.914 259 L HN 0.651 nan 8.230 nan 0.000 0.439 260 N N 0.103 118.751 118.700 -0.087 0.000 2.073 260 N HA -0.304 4.424 4.740 -0.020 0.000 0.199 260 N C 1.573 177.117 175.510 0.057 0.000 1.023 260 N CA 1.827 54.853 53.050 -0.040 0.000 0.880 260 N CB -0.876 37.567 38.487 -0.073 0.000 1.052 260 N HN 0.467 nan 8.380 nan 0.000 0.449 261 H N 0.498 119.624 119.070 0.094 0.000 2.543 261 H HA 0.042 4.586 4.556 -0.020 0.000 0.286 261 H C 2.077 177.438 175.328 0.055 0.000 1.037 261 H CA 0.404 56.498 56.048 0.078 0.000 1.250 261 H CB -0.543 29.280 29.762 0.103 0.000 1.373 261 H HN 0.360 nan 8.280 nan 0.000 0.580 262 I N 0.836 121.493 120.570 0.146 0.000 2.194 262 I HA -0.300 3.858 4.170 -0.020 0.000 0.246 262 I C 2.602 178.766 176.117 0.078 0.000 1.093 262 I CA 1.440 62.794 61.300 0.090 0.000 1.355 262 I CB -0.102 37.927 38.000 0.048 0.000 1.046 262 I HN 0.145 nan 8.210 nan 0.000 0.413 263 E N 1.124 121.372 120.200 0.081 0.000 2.002 263 E HA -0.193 4.145 4.350 -0.020 0.000 0.205 263 E C -0.488 176.145 176.600 0.055 0.000 1.020 263 E CA 2.013 58.449 56.400 0.060 0.000 0.856 263 E CB -1.375 28.361 29.700 0.061 0.000 0.788 263 E HN 0.215 nan 8.360 nan 0.000 0.477 264 P HA -0.167 nan 4.420 nan 0.000 0.215 264 P C 1.573 178.895 177.300 0.037 0.000 1.157 264 P CA 1.369 64.497 63.100 0.047 0.000 0.874 264 P CB -0.139 31.590 31.700 0.049 0.000 0.790 265 L N -1.022 120.233 121.223 0.053 0.000 2.127 265 L HA -0.185 4.142 4.340 -0.020 0.000 0.211 265 L C 2.559 179.440 176.870 0.018 0.000 1.089 265 L CA 1.615 56.476 54.840 0.035 0.000 0.757 265 L CB -0.622 41.464 42.059 0.045 0.000 0.899 265 L HN -0.036 nan 8.230 nan 0.000 0.434 266 K N -0.301 120.114 120.400 0.024 0.000 2.057 266 K HA -0.174 4.134 4.320 -0.020 0.000 0.207 266 K C 1.976 178.579 176.600 0.005 0.000 1.049 266 K CA 1.111 57.405 56.287 0.012 0.000 0.931 266 K CB 0.036 32.545 32.500 0.015 0.000 0.714 266 K HN 0.091 nan 8.250 nan 0.000 0.440 267 I N 1.486 122.061 120.570 0.009 0.000 2.142 267 I HA -0.295 3.863 4.170 -0.020 0.000 0.240 267 I C 2.506 178.616 176.117 -0.011 0.000 1.078 267 I CA 1.589 62.891 61.300 0.002 0.000 1.343 267 I CB -1.241 36.763 38.000 0.007 0.000 1.046 267 I HN 0.361 nan 8.210 nan 0.000 0.405 268 Q N 0.895 120.689 119.800 -0.011 0.000 2.226 268 Q HA -0.205 4.123 4.340 -0.020 0.000 0.204 268 Q C 2.055 178.031 176.000 -0.040 0.000 0.975 268 Q CA 1.172 56.956 55.803 -0.031 0.000 0.866 268 Q CB -0.247 28.486 28.738 -0.008 0.000 0.915 268 Q HN 0.452 nan 8.270 nan 0.000 0.440 269 L N 0.005 121.215 121.223 -0.022 0.000 2.622 269 L HA -0.020 4.308 4.340 -0.020 0.000 0.233 269 L C 1.521 178.371 176.870 -0.032 0.000 1.156 269 L CA 1.406 56.231 54.840 -0.026 0.000 0.866 269 L CB -0.212 41.832 42.059 -0.025 0.000 0.980 269 L HN 0.202 nan 8.230 nan 0.000 0.448 270 Q N -0.314 119.465 119.800 -0.036 0.000 2.339 270 Q HA 0.112 4.440 4.340 -0.020 0.000 0.205 270 Q C 0.327 176.295 176.000 -0.054 0.000 0.925 270 Q CA -0.029 55.755 55.803 -0.032 0.000 0.898 270 Q CB 0.360 29.088 28.738 -0.017 0.000 1.013 270 Q HN 0.510 nan 8.270 nan 0.000 0.504 271 R N 1.372 121.806 120.500 -0.110 0.000 2.698 271 R HA 0.021 4.349 4.340 -0.020 0.000 0.266 271 R C -0.010 176.206 176.300 -0.139 0.000 1.026 271 R CA 0.310 56.292 56.100 -0.195 0.000 1.102 271 R CB 0.271 30.228 30.300 -0.571 0.000 0.978 271 R HN 0.020 nan 8.270 nan 0.000 0.436 272 E N 3.393 123.570 120.200 -0.039 0.000 2.130 272 E HA 0.154 4.492 4.350 -0.020 0.000 0.284 272 E C -2.100 174.504 176.600 0.007 0.000 1.018 272 E CA -2.254 54.140 56.400 -0.010 0.000 0.817 272 E CB 0.871 30.590 29.700 0.033 0.000 1.078 272 E HN 0.278 nan 8.360 nan 0.000 0.396 273 P HA -0.084 nan 4.420 nan 0.000 0.264 273 P C -0.549 176.724 177.300 -0.045 0.000 1.173 273 P CA 0.618 63.582 63.100 -0.227 0.000 0.761 273 P CB 0.454 31.710 31.700 -0.740 0.000 0.794 274 R N 3.784 124.299 120.500 0.026 0.000 2.549 274 R HA 0.401 4.729 4.340 -0.020 0.000 0.267 274 R C -2.093 174.281 176.300 0.123 0.000 1.045 274 R CA -1.992 54.151 56.100 0.071 0.000 1.115 274 R CB -0.251 30.081 30.300 0.055 0.000 1.121 274 R HN 0.325 nan 8.270 nan 0.000 0.543 275 P HA -0.155 nan 4.420 nan 0.000 0.261 275 P C -0.753 176.631 177.300 0.140 0.000 1.165 275 P CA 0.707 63.859 63.100 0.087 0.000 0.759 275 P CB 0.231 31.980 31.700 0.080 0.000 0.772 276 F N 5.620 125.631 119.950 0.101 0.000 2.563 276 F HA 0.105 4.621 4.527 -0.019 0.000 0.363 276 F C -1.023 174.822 175.800 0.075 0.000 1.123 276 F CA -1.691 56.366 58.000 0.094 0.000 1.307 276 F CB -0.741 38.258 39.000 -0.003 0.000 1.115 276 F HN 0.318 nan 8.300 nan 0.000 0.592 277 P HA 0.088 nan 4.420 nan 0.000 0.274 277 P C -1.127 176.208 177.300 0.060 0.000 1.260 277 P CA -0.358 62.829 63.100 0.144 0.000 0.793 277 P CB 0.807 32.544 31.700 0.062 0.000 1.048 278 K N -0.042 120.353 120.400 -0.007 0.000 2.156 278 K HA 0.524 4.832 4.320 -0.020 0.000 0.250 278 K C -0.552 175.949 176.600 -0.166 0.000 0.955 278 K CA -0.948 55.322 56.287 -0.028 0.000 0.855 278 K CB 1.095 33.606 32.500 0.018 0.000 1.101 278 K HN 0.292 nan 8.250 nan 0.000 0.434 279 L N 2.140 123.217 121.223 -0.243 0.000 2.298 279 L HA 0.389 4.717 4.340 -0.020 0.000 0.284 279 L C -0.826 175.932 176.870 -0.187 0.000 1.013 279 L CA -0.373 54.203 54.840 -0.440 0.000 0.824 279 L CB 0.964 42.437 42.059 -0.976 0.000 1.221 279 L HN 0.405 nan 8.230 nan 0.000 0.418 280 R N 5.409 125.831 120.500 -0.130 0.000 2.486 280 R HA 0.604 4.931 4.340 -0.020 0.000 0.286 280 R C -0.646 175.649 176.300 -0.009 0.000 0.999 280 R CA -0.638 55.444 56.100 -0.029 0.000 0.993 280 R CB 1.386 31.671 30.300 -0.024 0.000 1.084 280 R HN 0.756 nan 8.270 nan 0.000 0.487 281 I N 2.838 123.419 120.570 0.019 0.000 2.392 281 I HA 0.257 4.415 4.170 -0.020 0.000 0.295 281 I C 1.161 177.224 176.117 -0.089 0.000 0.985 281 I CA -0.520 60.729 61.300 -0.085 0.000 1.221 281 I CB 1.297 39.229 38.000 -0.114 0.000 1.366 281 I HN 0.354 nan 8.210 nan 0.000 0.467 282 L N 4.552 125.678 121.223 -0.162 0.000 2.640 282 L HA 0.319 4.647 4.340 -0.020 0.000 0.230 282 L C 0.616 177.443 176.870 -0.071 0.000 1.123 282 L CA 0.222 55.004 54.840 -0.097 0.000 0.900 282 L CB 0.156 42.150 42.059 -0.108 0.000 1.146 282 L HN 0.635 nan 8.230 nan 0.000 0.484 283 R N 0.941 121.393 120.500 -0.079 0.000 3.146 283 R HA 0.062 4.390 4.340 -0.020 0.000 0.283 283 R C -0.939 175.340 176.300 -0.035 0.000 1.375 283 R CA -0.644 55.420 56.100 -0.060 0.000 1.029 283 R CB 0.693 30.933 30.300 -0.099 0.000 1.375 283 R HN -0.259 nan 8.270 nan 0.000 0.380 284 K N 2.472 122.918 120.400 0.076 0.000 2.477 284 K HA 0.050 4.358 4.320 -0.020 0.000 0.275 284 K C -1.234 175.396 176.600 0.049 0.000 1.054 284 K CA 0.694 57.096 56.287 0.191 0.000 1.135 284 K CB 0.485 33.039 32.500 0.090 0.000 0.854 284 K HN 0.319 nan 8.250 nan 0.000 0.484 285 V N 5.148 125.091 119.914 0.047 0.000 2.711 285 V HA 0.262 4.370 4.120 -0.020 0.000 0.304 285 V C -0.078 175.904 176.094 -0.186 0.000 1.097 285 V CA -0.444 61.731 62.300 -0.208 0.000 0.906 285 V CB 1.754 33.200 31.823 -0.627 0.000 1.015 285 V HN 0.942 nan 8.190 nan 0.000 0.427 286 E N 4.085 124.179 120.200 -0.177 0.000 2.846 286 E HA 0.280 4.618 4.350 -0.020 0.000 0.211 286 E C -0.408 176.131 176.600 -0.102 0.000 0.975 286 E CA -0.463 55.868 56.400 -0.114 0.000 1.211 286 E CB 0.834 30.491 29.700 -0.070 0.000 1.052 286 E HN 0.581 nan 8.360 nan 0.000 0.487 287 K N 0.674 120.994 120.400 -0.134 0.000 2.156 287 K HA 0.351 4.659 4.320 -0.020 0.000 0.250 287 K C 0.824 177.370 176.600 -0.089 0.000 0.955 287 K CA -0.477 55.761 56.287 -0.082 0.000 0.855 287 K CB 2.053 34.520 32.500 -0.054 0.000 1.101 287 K HN 0.001 nan 8.250 nan 0.000 0.434 288 I N 0.839 121.423 120.570 0.023 0.000 2.493 288 I HA -0.205 3.953 4.170 -0.020 0.000 0.254 288 I C 0.355 176.599 176.117 0.212 0.000 1.160 288 I CA 1.844 63.247 61.300 0.172 0.000 1.445 288 I CB 0.138 38.251 38.000 0.189 0.000 1.086 288 I HN 0.593 nan 8.210 nan 0.000 0.433 289 D N 0.063 120.522 120.400 0.098 0.000 2.340 289 D HA -0.085 4.542 4.640 -0.020 0.000 0.220 289 D C 1.538 177.901 176.300 0.105 0.000 1.039 289 D CA 0.373 54.450 54.000 0.129 0.000 0.866 289 D CB -0.143 40.709 40.800 0.087 0.000 0.913 289 D HN 0.382 nan 8.370 nan 0.000 0.523 290 D N -0.266 120.141 120.400 0.012 0.000 2.149 290 D HA -0.076 4.552 4.640 -0.020 0.000 0.206 290 D C 0.313 176.610 176.300 -0.006 0.000 0.967 290 D CA 0.037 54.001 54.000 -0.060 0.000 0.848 290 D CB -0.011 40.684 40.800 -0.174 0.000 0.998 290 D HN -0.010 nan 8.370 nan 0.000 0.474 291 F N 1.126 121.099 119.950 0.038 0.000 2.585 291 F HA -0.059 4.454 4.527 -0.023 0.000 0.358 291 F C 1.244 177.082 175.800 0.063 0.000 1.068 291 F CA 0.901 58.926 58.000 0.042 0.000 1.301 291 F CB 0.226 39.316 39.000 0.151 0.000 0.964 291 F HN -0.224 nan 8.300 nan 0.000 0.608 292 K N 1.035 121.628 120.400 0.321 0.000 2.543 292 K HA 0.476 4.784 4.320 -0.020 0.000 0.255 292 K C 0.368 177.079 176.600 0.185 0.000 0.934 292 K CA -0.095 56.298 56.287 0.177 0.000 0.810 292 K CB 1.870 34.419 32.500 0.083 0.000 1.315 292 K HN 0.474 nan 8.250 nan 0.000 0.433 293 A N 2.507 125.419 122.820 0.154 0.000 1.954 293 A HA -0.282 4.025 4.320 -0.020 0.000 0.222 293 A C 1.293 178.977 177.584 0.168 0.000 1.199 293 A CA 2.517 54.642 52.037 0.146 0.000 0.657 293 A CB -0.419 18.615 19.000 0.057 0.000 0.823 293 A HN 0.780 nan 8.150 nan 0.000 0.463 294 E N 0.748 120.997 120.200 0.081 0.000 2.204 294 E HA -0.122 4.216 4.350 -0.020 0.000 0.195 294 E C 1.202 177.771 176.600 -0.052 0.000 0.990 294 E CA 1.063 57.485 56.400 0.038 0.000 0.821 294 E CB -0.497 29.203 29.700 -0.001 0.000 0.750 294 E HN 0.613 nan 8.360 nan 0.000 0.477 295 D N -0.259 120.027 120.400 -0.190 0.000 2.354 295 D HA -0.089 4.539 4.640 -0.020 0.000 0.216 295 D C -0.169 175.653 176.300 -0.796 0.000 0.970 295 D CA 0.868 54.576 54.000 -0.487 0.000 0.905 295 D CB -0.030 40.432 40.800 -0.562 0.000 0.903 295 D HN 0.177 nan 8.370 nan 0.000 0.508 296 F N -0.671 119.278 119.950 -0.002 0.000 2.611 296 F HA 0.494 5.008 4.527 -0.022 0.000 0.324 296 F C 0.175 175.949 175.800 -0.043 0.000 1.061 296 F CA -1.085 56.883 58.000 -0.053 0.000 0.954 296 F CB 1.589 40.554 39.000 -0.057 0.000 1.301 296 F HN -0.442 nan 8.300 nan 0.000 0.482 297 Q N 1.639 121.492 119.800 0.088 0.000 2.327 297 Q HA 0.393 4.720 4.340 -0.020 0.000 0.265 297 Q C -1.972 173.909 176.000 -0.198 0.000 0.993 297 Q CA -0.482 55.306 55.803 -0.025 0.000 0.885 297 Q CB 2.956 31.677 28.738 -0.028 0.000 1.379 297 Q HN 0.585 nan 8.270 nan 0.000 0.408 298 I N 2.895 123.241 120.570 -0.374 0.000 2.385 298 I HA 0.312 4.470 4.170 -0.020 0.000 0.294 298 I C 0.104 176.031 176.117 -0.316 0.000 0.988 298 I CA 0.015 60.954 61.300 -0.601 0.000 1.265 298 I CB 1.526 39.023 38.000 -0.837 0.000 1.388 298 I HN 0.671 nan 8.210 nan 0.000 0.480 299 E N 4.798 124.854 120.200 -0.241 0.000 2.283 299 E HA 0.531 4.868 4.350 -0.020 0.000 0.258 299 E C -0.057 176.514 176.600 -0.048 0.000 0.893 299 E CA -0.601 55.732 56.400 -0.111 0.000 0.798 299 E CB 1.281 30.930 29.700 -0.086 0.000 1.242 299 E HN 0.829 nan 8.360 nan 0.000 0.414 300 G N 3.693 112.492 108.800 -0.001 0.000 2.288 300 G HA2 -0.271 3.676 3.960 -0.020 0.000 0.205 300 G HA3 -0.271 3.676 3.960 -0.020 0.000 0.205 300 G C -1.053 173.910 174.900 0.105 0.000 1.071 300 G CA -0.120 45.002 45.100 0.037 0.000 0.788 300 G HN 0.511 nan 8.290 nan 0.000 0.491 301 Y N 1.680 121.944 120.300 -0.059 0.000 2.486 301 Y HA 0.517 5.056 4.550 -0.019 0.000 0.348 301 Y C 0.273 176.170 175.900 -0.006 0.000 1.000 301 Y CA -1.429 56.651 58.100 -0.033 0.000 1.253 301 Y CB 0.544 38.961 38.460 -0.073 0.000 1.140 301 Y HN 0.229 nan 8.280 nan 0.000 0.526 302 N N 9.203 127.786 118.700 -0.196 0.000 2.904 302 N HA 0.227 4.955 4.740 -0.020 0.000 0.257 302 N C -2.986 172.313 175.510 -0.353 0.000 1.363 302 N CA -1.604 51.284 53.050 -0.269 0.000 0.856 302 N CB 1.117 39.525 38.487 -0.132 0.000 1.166 302 N HN 0.372 nan 8.380 nan 0.000 0.499 303 P HA 0.089 nan 4.420 nan 0.000 0.275 303 P C -0.107 177.122 177.300 -0.117 0.000 1.227 303 P CA 0.201 63.029 63.100 -0.453 0.000 0.781 303 P CB 1.033 32.316 31.700 -0.695 0.000 0.906 304 H N 2.494 121.479 119.070 -0.142 0.000 2.801 304 H HA 0.032 4.575 4.556 -0.020 0.000 0.377 304 H C -1.298 173.985 175.328 -0.075 0.000 1.304 304 H CA -1.039 54.956 56.048 -0.088 0.000 1.451 304 H CB -0.383 29.348 29.762 -0.053 0.000 1.474 304 H HN 0.436 nan 8.280 nan 0.000 0.620 305 P HA -0.054 nan 4.420 nan 0.000 0.273 305 P C 0.103 177.424 177.300 0.035 0.000 1.372 305 P CA 0.181 63.303 63.100 0.035 0.000 0.736 305 P CB -0.232 31.473 31.700 0.008 0.000 1.539 306 T N 0.231 114.800 114.554 0.026 0.000 2.743 306 T HA 0.434 4.771 4.350 -0.020 0.000 0.293 306 T C -0.025 174.685 174.700 0.018 0.000 0.945 306 T CA 0.096 62.208 62.100 0.020 0.000 1.030 306 T CB -0.409 68.466 68.868 0.013 0.000 0.912 306 T HN 0.047 nan 8.240 nan 0.000 0.483 307 I N 4.400 124.978 120.570 0.015 0.000 2.525 307 I HA 0.785 4.943 4.170 -0.020 0.000 0.301 307 I C -0.221 175.905 176.117 0.013 0.000 0.992 307 I CA -0.550 60.758 61.300 0.013 0.000 1.162 307 I CB 1.541 39.548 38.000 0.011 0.000 1.332 307 I HN 0.496 nan 8.210 nan 0.000 0.458 308 K N 0.000 120.411 120.400 0.018 0.000 2.780 308 K HA 0.000 4.308 4.320 -0.020 0.000 0.191 308 K CA 0.000 56.302 56.287 0.024 0.000 0.838 308 K CB 0.000 32.513 32.500 0.021 0.000 1.064 308 K HN 0.000 nan 8.250 nan 0.000 0.543