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_B 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 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 0.000 177.301 177.300 0.002 0.000 1.155 26 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 26 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 27 P HA 0.347 nan 4.420 nan 0.000 0.297 27 P C -0.635 176.702 177.300 0.062 0.000 1.342 27 P CA -0.176 62.943 63.100 0.032 0.000 0.801 27 P CB 0.533 32.247 31.700 0.023 0.000 0.920 28 H N 1.428 120.471 119.070 -0.046 0.000 2.822 28 H HA 0.123 4.682 4.556 0.005 0.000 0.373 28 H C 1.253 176.556 175.328 -0.042 0.000 1.223 28 H CA 1.226 57.216 56.048 -0.097 0.000 1.436 28 H CB 1.179 30.848 29.762 -0.155 0.000 1.439 28 H HN 0.617 nan 8.280 nan 0.000 0.618 29 G N 1.444 110.539 108.800 0.491 0.000 2.510 29 G HA2 -0.131 3.833 3.960 0.005 0.000 0.212 29 G HA3 -0.131 3.833 3.960 0.005 0.000 0.212 29 G C 1.388 176.673 174.900 0.641 0.000 1.151 29 G CA 0.403 45.785 45.100 0.470 0.000 0.817 29 G HN 0.725 nan 8.290 nan 0.000 0.534 30 E N 0.143 120.744 120.200 0.669 0.000 2.233 30 E HA -0.157 4.196 4.350 0.005 0.000 0.199 30 E C 2.310 179.109 176.600 0.333 0.000 1.004 30 E CA 0.608 57.272 56.400 0.440 0.000 0.819 30 E CB -0.099 29.675 29.700 0.123 0.000 0.738 30 E HN 0.287 nan 8.360 nan 0.000 0.478 31 L N 0.363 121.721 121.223 0.224 0.000 2.012 31 L HA -0.238 4.105 4.340 0.005 0.000 0.210 31 L C 2.410 179.383 176.870 0.172 0.000 1.073 31 L CA 1.406 56.338 54.840 0.153 0.000 0.748 31 L CB -1.420 40.694 42.059 0.090 0.000 0.891 31 L HN 0.295 nan 8.230 nan 0.000 0.431 32 Q N -0.244 119.657 119.800 0.168 0.000 1.964 32 Q HA -0.328 4.015 4.340 0.005 0.000 0.239 32 Q C 2.057 178.204 176.000 0.245 0.000 1.066 32 Q CA 2.582 58.460 55.803 0.124 0.000 0.907 32 Q CB -1.340 27.422 28.738 0.040 0.000 1.030 32 Q HN 0.550 nan 8.270 nan 0.000 0.435 33 Y N 0.844 121.298 120.300 0.257 0.000 2.070 33 Y HA -0.237 4.316 4.550 0.005 0.000 0.280 33 Y C 2.389 178.386 175.900 0.161 0.000 1.148 33 Y CA 1.947 60.200 58.100 0.254 0.000 1.125 33 Y CB -0.609 38.051 38.460 0.333 0.000 0.975 33 Y HN 0.163 nan 8.280 nan 0.000 0.492 34 L N 0.131 121.569 121.223 0.359 0.000 2.054 34 L HA -0.361 3.982 4.340 0.005 0.000 0.220 34 L C 2.687 179.581 176.870 0.040 0.000 1.081 34 L CA 1.635 56.563 54.840 0.147 0.000 0.780 34 L CB -1.678 40.481 42.059 0.166 0.000 0.893 34 L HN 0.561 nan 8.230 nan 0.000 0.438 35 G N -0.893 107.945 108.800 0.063 0.000 2.679 35 G HA2 -0.350 3.613 3.960 0.005 0.000 0.217 35 G HA3 -0.350 3.613 3.960 0.005 0.000 0.217 35 G C 1.322 176.234 174.900 0.021 0.000 1.267 35 G CA 0.999 46.118 45.100 0.031 0.000 0.799 35 G HN 0.432 nan 8.290 nan 0.000 0.606 36 Q N -0.245 119.559 119.800 0.007 0.000 2.142 36 Q HA -0.215 4.129 4.340 0.005 0.000 0.213 36 Q C 2.597 178.584 176.000 -0.023 0.000 1.004 36 Q CA 1.802 57.609 55.803 0.006 0.000 0.883 36 Q CB -0.287 28.441 28.738 -0.017 0.000 0.939 36 Q HN 0.620 nan 8.270 nan 0.000 0.413 37 I N -0.501 119.988 120.570 -0.134 0.000 2.185 37 I HA -0.280 3.893 4.170 0.005 0.000 0.235 37 I C 2.450 178.547 176.117 -0.034 0.000 1.069 37 I CA 1.059 62.286 61.300 -0.122 0.000 1.354 37 I CB -0.340 37.554 38.000 -0.178 0.000 1.093 37 I HN 0.188 nan 8.210 nan 0.000 0.411 38 Q N 0.485 120.279 119.800 -0.009 0.000 2.305 38 Q HA -0.389 3.954 4.340 0.005 0.000 0.219 38 Q C 1.899 177.941 176.000 0.071 0.000 1.024 38 Q CA 2.588 58.408 55.803 0.029 0.000 0.958 38 Q CB -0.528 28.230 28.738 0.034 0.000 1.005 38 Q HN 0.595 nan 8.270 nan 0.000 0.418 39 H N -0.565 118.483 119.070 -0.036 0.000 2.260 39 H HA -0.005 4.554 4.556 0.005 0.000 0.304 39 H C 1.798 177.110 175.328 -0.027 0.000 1.059 39 H CA 2.048 58.078 56.048 -0.031 0.000 1.305 39 H CB -0.473 29.266 29.762 -0.038 0.000 1.388 39 H HN 0.302 nan 8.280 nan 0.000 0.496 40 I N 1.291 121.725 120.570 -0.227 0.000 2.087 40 I HA -0.286 3.888 4.170 0.005 0.000 0.240 40 I C 2.581 178.605 176.117 -0.155 0.000 1.054 40 I CA 1.837 62.990 61.300 -0.246 0.000 1.311 40 I CB -1.314 36.611 38.000 -0.125 0.000 1.024 40 I HN 0.434 nan 8.210 nan 0.000 0.402 41 L N -1.167 120.007 121.223 -0.082 0.000 2.622 41 L HA 0.006 4.350 4.340 0.005 0.000 0.233 41 L C 1.934 178.779 176.870 -0.043 0.000 1.156 41 L CA 1.105 55.914 54.840 -0.051 0.000 0.866 41 L CB -0.346 41.702 42.059 -0.020 0.000 0.980 41 L HN 0.226 nan 8.230 nan 0.000 0.448 42 R N -1.067 119.403 120.500 -0.051 0.000 2.596 42 R HA 0.243 4.586 4.340 0.005 0.000 0.369 42 R C 0.146 176.411 176.300 -0.059 0.000 1.042 42 R CA 0.044 56.122 56.100 -0.035 0.000 1.120 42 R CB 0.596 30.893 30.300 -0.004 0.000 1.353 42 R HN 0.423 nan 8.270 nan 0.000 0.564 43 C N -1.037 118.177 119.300 -0.144 0.000 4.027 43 C HA 0.359 4.822 4.460 0.005 0.000 0.351 43 C C 1.033 175.913 174.990 -0.183 0.000 1.634 43 C CA -0.314 58.598 59.018 -0.177 0.000 1.897 43 C CB 0.462 27.980 27.740 -0.369 0.000 2.949 43 C HN 0.453 nan 8.230 nan 0.000 0.684 44 G N 1.151 109.851 108.800 -0.167 0.000 2.476 44 G HA2 0.481 4.445 3.960 0.005 0.000 0.269 44 G HA3 0.481 4.445 3.960 0.005 0.000 0.269 44 G C 0.005 174.862 174.900 -0.071 0.000 1.195 44 G CA 0.381 45.408 45.100 -0.122 0.000 0.843 44 G HN 0.556 nan 8.290 nan 0.000 0.545 45 V N 0.244 120.128 119.914 -0.050 0.000 3.134 45 V HA 0.682 4.805 4.120 0.005 0.000 0.313 45 V C 0.497 176.565 176.094 -0.044 0.000 1.069 45 V CA -1.317 60.959 62.300 -0.040 0.000 1.048 45 V CB 1.357 33.161 31.823 -0.032 0.000 1.119 45 V HN 0.782 nan 8.190 nan 0.000 0.461 46 R N 2.173 122.649 120.500 -0.040 0.000 2.308 46 R HA 0.564 4.908 4.340 0.005 0.000 0.305 46 R C -0.494 175.776 176.300 -0.051 0.000 1.053 46 R CA -0.446 55.628 56.100 -0.043 0.000 0.957 46 R CB 0.715 30.996 30.300 -0.032 0.000 1.022 46 R HN 1.018 nan 8.270 nan 0.000 0.461 47 K N 2.943 123.302 120.400 -0.068 0.000 2.550 47 K HA 0.243 4.566 4.320 0.005 0.000 0.252 47 K C -1.621 174.924 176.600 -0.092 0.000 0.943 47 K CA -0.917 55.326 56.287 -0.074 0.000 0.806 47 K CB 1.694 34.150 32.500 -0.073 0.000 1.289 47 K HN 0.349 nan 8.250 nan 0.000 0.435 48 D N 2.992 123.353 120.400 -0.065 0.000 2.304 48 D HA 0.113 4.756 4.640 0.005 0.000 0.247 48 D C -0.311 175.955 176.300 -0.057 0.000 1.089 48 D CA 0.217 54.189 54.000 -0.047 0.000 0.910 48 D CB 1.427 42.212 40.800 -0.026 0.000 1.199 48 D HN 0.716 nan 8.370 nan 0.000 0.426 49 D N -0.390 119.990 120.400 -0.033 0.000 2.530 49 D HA 0.169 4.812 4.640 0.005 0.000 0.282 49 D C 0.928 177.227 176.300 -0.001 0.000 1.204 49 D CA -0.563 53.424 54.000 -0.022 0.000 1.093 49 D CB 0.726 41.533 40.800 0.012 0.000 1.154 49 D HN 0.085 nan 8.370 nan 0.000 0.593 50 R N -1.561 118.946 120.500 0.012 0.000 2.237 50 R HA 0.005 4.348 4.340 0.005 0.000 0.219 50 R C 0.358 176.657 176.300 -0.002 0.000 1.080 50 R CA 1.300 57.405 56.100 0.008 0.000 0.995 50 R CB -0.202 30.112 30.300 0.023 0.000 0.875 50 R HN 0.684 nan 8.270 nan 0.000 0.462 51 T N -3.413 111.143 114.554 0.004 0.000 3.416 51 T HA 0.260 4.613 4.350 0.005 0.000 0.245 51 T C 0.707 175.406 174.700 -0.002 0.000 1.081 51 T CA -0.073 62.022 62.100 -0.008 0.000 1.190 51 T CB 1.047 69.906 68.868 -0.016 0.000 1.068 51 T HN 0.212 nan 8.240 nan 0.000 0.580 52 G N 2.220 111.019 108.800 -0.002 0.000 2.468 52 G HA2 -0.264 3.700 3.960 0.005 0.000 0.311 52 G HA3 -0.264 3.700 3.960 0.005 0.000 0.311 52 G C 0.203 175.108 174.900 0.009 0.000 0.942 52 G CA 0.726 45.825 45.100 -0.002 0.000 0.893 52 G HN 0.775 nan 8.290 nan 0.000 0.513 53 T N -0.198 114.374 114.554 0.030 0.000 2.909 53 T HA 0.615 4.969 4.350 0.005 0.000 0.286 53 T C 0.999 175.751 174.700 0.085 0.000 1.002 53 T CA 0.024 62.160 62.100 0.059 0.000 1.074 53 T CB 2.060 70.979 68.868 0.084 0.000 0.984 53 T HN 0.686 nan 8.240 nan 0.000 0.495 54 G N 0.274 109.119 108.800 0.075 0.000 2.502 54 G HA2 0.582 4.545 3.960 0.005 0.000 0.305 54 G HA3 0.582 4.545 3.960 0.005 0.000 0.305 54 G C -0.775 174.125 174.900 0.001 0.000 1.190 54 G CA -0.466 44.646 45.100 0.020 0.000 0.933 54 G HN 0.738 nan 8.290 nan 0.000 0.503 55 T N 0.073 114.566 114.554 -0.101 0.000 4.045 55 T HA 0.205 4.559 4.350 0.005 0.000 0.399 55 T C -1.173 173.447 174.700 -0.133 0.000 1.270 55 T CA -0.578 61.375 62.100 -0.245 0.000 1.126 55 T CB 0.976 69.628 68.868 -0.361 0.000 1.272 55 T HN 0.308 nan 8.240 nan 0.000 0.472 56 L N 3.298 124.460 121.223 -0.101 0.000 2.349 56 L HA 0.763 5.106 4.340 0.005 0.000 0.275 56 L C 0.433 177.267 176.870 -0.059 0.000 1.115 56 L CA 0.411 55.211 54.840 -0.067 0.000 0.820 56 L CB 1.384 43.409 42.059 -0.056 0.000 1.135 56 L HN 0.685 nan 8.230 nan 0.000 0.445 57 S N 3.034 118.706 115.700 -0.047 0.000 2.548 57 S HA 0.833 5.306 4.470 0.005 0.000 0.276 57 S C -1.350 173.254 174.600 0.007 0.000 1.129 57 S CA -0.566 57.631 58.200 -0.005 0.000 0.931 57 S CB 1.395 64.591 63.200 -0.006 0.000 1.068 57 S HN 0.244 nan 8.310 nan 0.000 0.480 58 V N 4.542 124.477 119.914 0.036 0.000 2.735 58 V HA 0.593 4.717 4.120 0.005 0.000 0.310 58 V C -1.065 175.120 176.094 0.151 0.000 1.061 58 V CA -0.776 61.553 62.300 0.048 0.000 0.913 58 V CB 1.822 33.615 31.823 -0.051 0.000 1.005 58 V HN 0.899 nan 8.190 nan 0.000 0.428 59 F N 3.346 123.289 119.950 -0.012 0.000 2.347 59 F HA 0.721 5.253 4.527 0.008 0.000 0.366 59 F C 0.492 176.293 175.800 0.001 0.000 1.107 59 F CA 0.393 58.390 58.000 -0.005 0.000 1.058 59 F CB 1.093 40.092 39.000 -0.002 0.000 1.236 59 F HN 0.823 nan 8.300 nan 0.000 0.456 60 G N 7.300 115.695 108.800 -0.676 0.000 3.251 60 G HA2 -0.081 3.882 3.960 0.005 0.000 0.680 60 G HA3 -0.081 3.882 3.960 0.005 0.000 0.680 60 G C -1.209 173.527 174.900 -0.273 0.000 1.129 60 G CA -0.407 44.347 45.100 -0.577 0.000 0.994 60 G HN 0.708 nan 8.290 nan 0.000 0.450 61 M N 0.556 120.007 119.600 -0.248 0.000 2.907 61 M HA 0.812 5.295 4.480 0.005 0.000 0.282 61 M C -0.196 175.995 176.300 -0.182 0.000 1.259 61 M CA -1.023 54.176 55.300 -0.168 0.000 0.753 61 M CB 2.463 34.993 32.600 -0.117 0.000 1.744 61 M HN 0.538 nan 8.290 nan 0.000 0.434 62 Q N 0.131 119.846 119.800 -0.142 0.000 2.352 62 Q HA 0.749 5.092 4.340 0.005 0.000 0.270 62 Q C -2.381 173.552 176.000 -0.111 0.000 1.006 62 Q CA -0.495 55.222 55.803 -0.142 0.000 0.880 62 Q CB 2.789 31.446 28.738 -0.135 0.000 1.392 62 Q HN 0.861 nan 8.270 nan 0.000 0.401 63 A N 3.064 125.831 122.820 -0.089 0.000 2.498 63 A HA 0.832 5.155 4.320 0.005 0.000 0.298 63 A C -1.585 175.824 177.584 -0.292 0.000 1.075 63 A CA -0.681 51.245 52.037 -0.185 0.000 0.714 63 A CB 2.039 20.953 19.000 -0.143 0.000 1.299 63 A HN 0.705 nan 8.150 nan 0.000 0.407 64 R N 0.686 120.952 120.500 -0.390 0.000 2.387 64 R HA 0.611 4.955 4.340 0.005 0.000 0.314 64 R C -2.020 174.089 176.300 -0.318 0.000 0.958 64 R CA -0.265 55.683 56.100 -0.254 0.000 0.846 64 R CB 0.914 31.115 30.300 -0.165 0.000 1.147 64 R HN 0.697 nan 8.270 nan 0.000 0.447 65 Y N 1.314 121.678 120.300 0.107 0.000 2.338 65 Y HA 0.243 4.796 4.550 0.005 0.000 0.333 65 Y C 0.249 176.226 175.900 0.128 0.000 0.968 65 Y CA -0.491 57.704 58.100 0.158 0.000 1.123 65 Y CB 2.342 40.924 38.460 0.203 0.000 1.165 65 Y HN 0.488 nan 8.280 nan 0.000 0.452 66 S N 3.561 119.415 115.700 0.257 0.000 2.549 66 S HA 0.278 4.751 4.470 0.005 0.000 0.283 66 S C 0.310 175.005 174.600 0.157 0.000 1.320 66 S CA -0.123 58.181 58.200 0.172 0.000 1.058 66 S CB 0.161 63.446 63.200 0.142 0.000 0.882 66 S HN 0.762 nan 8.310 nan 0.000 0.498 67 L N 4.893 126.186 121.223 0.116 0.000 3.168 67 L HA 0.308 4.651 4.340 0.005 0.000 0.277 67 L C 0.560 177.491 176.870 0.101 0.000 1.245 67 L CA -0.067 54.838 54.840 0.108 0.000 1.035 67 L CB 0.175 42.253 42.059 0.032 0.000 1.399 67 L HN 0.529 nan 8.230 nan 0.000 0.580 68 R N 1.610 122.175 120.500 0.108 0.000 2.893 68 R HA 0.061 4.404 4.340 0.005 0.000 0.243 68 R C -0.108 176.267 176.300 0.125 0.000 1.481 68 R CA -0.048 56.106 56.100 0.090 0.000 1.250 68 R CB -0.160 30.182 30.300 0.071 0.000 1.213 68 R HN 0.227 nan 8.270 nan 0.000 0.609 69 D N 0.326 120.827 120.400 0.169 0.000 3.006 69 D HA -0.209 4.435 4.640 0.005 0.000 0.208 69 D C 0.024 176.434 176.300 0.184 0.000 1.116 69 D CA 1.778 55.883 54.000 0.175 0.000 0.998 69 D CB -0.156 40.710 40.800 0.110 0.000 1.124 69 D HN 0.717 nan 8.370 nan 0.000 0.413 70 E N 0.050 120.379 120.200 0.216 0.000 2.299 70 E HA 0.567 4.920 4.350 0.005 0.000 0.265 70 E C -0.977 175.798 176.600 0.292 0.000 0.911 70 E CA -0.884 55.663 56.400 0.245 0.000 0.789 70 E CB 2.156 32.024 29.700 0.281 0.000 1.246 70 E HN 0.027 nan 8.360 nan 0.000 0.427 71 F N 1.959 121.893 119.950 -0.026 0.000 2.482 71 F HA 0.440 4.970 4.527 0.005 0.000 0.331 71 F C -2.504 173.015 175.800 -0.468 0.000 1.115 71 F CA -2.722 55.166 58.000 -0.188 0.000 0.955 71 F CB 2.373 41.133 39.000 -0.400 0.000 1.136 71 F HN 0.202 nan 8.300 nan 0.000 0.452 72 P HA 0.200 nan 4.420 nan 0.000 0.203 72 P C -0.912 175.614 177.300 -1.289 0.000 1.874 72 P CA -0.290 61.846 63.100 -1.607 0.000 1.058 72 P CB 0.632 31.561 31.700 -1.285 0.000 1.848 73 L N 2.460 123.314 121.223 -0.616 0.000 2.462 73 L HA 0.135 4.479 4.340 0.005 0.000 0.272 73 L C -0.017 176.738 176.870 -0.192 0.000 1.166 73 L CA -0.045 54.656 54.840 -0.231 0.000 0.880 73 L CB -0.209 41.874 42.059 0.040 0.000 1.142 73 L HN 0.133 nan 8.230 nan 0.000 0.473 74 L N 4.212 125.331 121.223 -0.174 0.000 2.464 74 L HA 0.256 4.599 4.340 0.005 0.000 0.264 74 L C 1.467 178.350 176.870 0.022 0.000 1.199 74 L CA 0.231 55.047 54.840 -0.040 0.000 0.818 74 L CB 0.499 42.460 42.059 -0.164 0.000 1.102 74 L HN 0.861 nan 8.230 nan 0.000 0.473 75 T N -3.758 110.812 114.554 0.027 0.000 3.252 75 T HA -0.122 4.232 4.350 0.005 0.000 0.233 75 T C 1.718 176.239 174.700 -0.298 0.000 0.975 75 T CA 0.678 62.661 62.100 -0.195 0.000 1.318 75 T CB -0.639 68.047 68.868 -0.303 0.000 1.014 75 T HN 0.759 nan 8.240 nan 0.000 0.418 76 T N 0.220 114.643 114.554 -0.219 0.000 3.056 76 T HA -0.197 4.156 4.350 0.005 0.000 0.267 76 T C 0.384 175.142 174.700 0.097 0.000 1.196 76 T CA 1.742 63.915 62.100 0.122 0.000 1.108 76 T CB -0.851 68.134 68.868 0.194 0.000 0.766 76 T HN 0.791 nan 8.240 nan 0.000 0.623 77 K N -0.100 120.309 120.400 0.015 0.000 2.570 77 K HA 0.410 4.734 4.320 0.005 0.000 0.256 77 K C -0.807 175.801 176.600 0.012 0.000 0.939 77 K CA -0.823 55.486 56.287 0.036 0.000 0.833 77 K CB 1.509 34.038 32.500 0.048 0.000 1.318 77 K HN 0.244 nan 8.250 nan 0.000 0.433 78 R N 3.166 123.680 120.500 0.023 0.000 2.491 78 R HA 0.369 4.713 4.340 0.005 0.000 0.283 78 R C -0.944 175.415 176.300 0.099 0.000 1.072 78 R CA -0.404 55.722 56.100 0.043 0.000 1.048 78 R CB 0.647 30.971 30.300 0.040 0.000 0.983 78 R HN 0.363 nan 8.270 nan 0.000 0.450 79 V N 5.182 125.189 119.914 0.155 0.000 2.532 79 V HA 0.212 4.335 4.120 0.005 0.000 0.295 79 V C 0.041 176.349 176.094 0.356 0.000 1.041 79 V CA -0.824 61.612 62.300 0.227 0.000 0.926 79 V CB 1.212 33.142 31.823 0.178 0.000 0.992 79 V HN 0.641 nan 8.190 nan 0.000 0.457 80 F N 5.242 125.298 119.950 0.178 0.000 2.516 80 F HA 0.073 4.603 4.527 0.005 0.000 0.351 80 F C 0.816 176.694 175.800 0.130 0.000 1.208 80 F CA -1.035 57.059 58.000 0.156 0.000 1.073 80 F CB -0.012 39.081 39.000 0.156 0.000 1.203 80 F HN 0.843 nan 8.300 nan 0.000 0.602 81 W N 6.655 128.072 121.300 0.196 0.000 2.576 81 W HA -0.053 4.610 4.660 0.005 0.000 0.275 81 W C 1.565 177.880 176.519 -0.340 0.000 1.241 81 W CA 0.621 57.879 57.345 -0.144 0.000 1.328 81 W CB -0.061 29.316 29.460 -0.138 0.000 1.092 81 W HN 0.569 nan 8.180 nan 0.000 0.586 82 K N 1.109 121.114 120.400 -0.659 0.000 2.147 82 K HA -0.124 4.199 4.320 0.005 0.000 0.205 82 K C 2.074 178.040 176.600 -1.055 0.000 1.049 82 K CA 1.923 57.720 56.287 -0.817 0.000 0.936 82 K CB -0.721 31.522 32.500 -0.428 0.000 0.722 82 K HN 0.155 nan 8.250 nan 0.000 0.446 83 G N 0.727 108.634 108.800 -1.489 0.000 2.404 83 G HA2 -0.176 3.787 3.960 0.005 0.000 0.215 83 G HA3 -0.176 3.787 3.960 0.005 0.000 0.215 83 G C 1.479 175.979 174.900 -0.667 0.000 1.174 83 G CA 0.827 45.129 45.100 -1.329 0.000 0.780 83 G HN 0.194 nan 8.290 nan 0.000 0.537 84 V N 0.898 120.365 119.914 -0.745 0.000 2.453 84 V HA -0.060 4.063 4.120 0.005 0.000 0.247 84 V C 2.567 178.154 176.094 -0.845 0.000 1.048 84 V CA 1.438 63.254 62.300 -0.807 0.000 1.049 84 V CB -0.267 31.042 31.823 -0.856 0.000 0.672 84 V HN 0.368 nan 8.190 nan 0.000 0.457 85 L N 0.070 120.532 121.223 -1.269 0.000 2.240 85 L HA 0.039 4.382 4.340 0.005 0.000 0.211 85 L C 2.195 178.616 176.870 -0.748 0.000 1.106 85 L CA 1.713 55.776 54.840 -1.294 0.000 0.793 85 L CB -0.788 40.103 42.059 -1.946 0.000 0.927 85 L HN 0.273 nan 8.230 nan 0.000 0.446 86 E N -0.228 119.602 120.200 -0.616 0.000 2.122 86 E HA -0.168 4.185 4.350 0.005 0.000 0.190 86 E C 1.861 178.272 176.600 -0.316 0.000 0.977 86 E CA 0.716 56.880 56.400 -0.393 0.000 0.820 86 E CB -0.061 29.418 29.700 -0.368 0.000 0.770 86 E HN 0.650 nan 8.360 nan 0.000 0.462 87 E N 0.936 120.920 120.200 -0.360 0.000 2.070 87 E HA -0.210 4.143 4.350 0.005 0.000 0.197 87 E C 2.150 178.601 176.600 -0.248 0.000 1.004 87 E CA 0.945 57.146 56.400 -0.331 0.000 0.805 87 E CB 0.017 29.603 29.700 -0.189 0.000 0.744 87 E HN 0.073 nan 8.360 nan 0.000 0.451 88 L N 0.894 122.045 121.223 -0.121 0.000 2.056 88 L HA -0.106 4.238 4.340 0.005 0.000 0.207 88 L C 2.184 179.156 176.870 0.169 0.000 1.078 88 L CA 1.415 56.336 54.840 0.135 0.000 0.749 88 L CB -0.722 41.371 42.059 0.056 0.000 0.901 88 L HN 0.173 nan 8.230 nan 0.000 0.433 89 L N -1.639 119.605 121.223 0.036 0.000 2.127 89 L HA -0.252 4.092 4.340 0.005 0.000 0.211 89 L C 2.341 179.331 176.870 0.200 0.000 1.089 89 L CA 1.664 56.568 54.840 0.106 0.000 0.757 89 L CB -0.471 41.615 42.059 0.044 0.000 0.899 89 L HN 0.555 nan 8.230 nan 0.000 0.434 90 W N -0.130 121.119 121.300 -0.083 0.000 2.378 90 W HA -0.231 4.431 4.660 0.003 0.000 0.313 90 W C 2.285 178.794 176.519 -0.017 0.000 1.197 90 W CA 1.218 58.498 57.345 -0.109 0.000 1.304 90 W CB -0.354 28.954 29.460 -0.255 0.000 1.148 90 W HN 0.006 nan 8.180 nan 0.000 0.494 91 F N 0.771 120.843 119.950 0.203 0.000 2.147 91 F HA -0.313 4.217 4.527 0.005 0.000 0.301 91 F C 2.283 178.127 175.800 0.074 0.000 1.084 91 F CA 1.176 59.127 58.000 -0.083 0.000 1.268 91 F CB -1.498 37.494 39.000 -0.013 0.000 1.009 91 F HN -0.096 nan 8.300 nan 0.000 0.486 92 I N 0.565 121.386 120.570 0.419 0.000 2.252 92 I HA -0.235 3.938 4.170 0.005 0.000 0.245 92 I C 2.128 178.376 176.117 0.218 0.000 1.102 92 I CA 1.327 62.856 61.300 0.382 0.000 1.385 92 I CB -1.116 37.054 38.000 0.283 0.000 1.064 92 I HN 0.226 nan 8.210 nan 0.000 0.414 93 K N 1.480 121.957 120.400 0.128 0.000 2.551 93 K HA 0.092 4.416 4.320 0.005 0.000 0.192 93 K C 1.100 177.692 176.600 -0.013 0.000 1.027 93 K CA 0.802 57.124 56.287 0.059 0.000 1.059 93 K CB -0.287 32.246 32.500 0.054 0.000 0.831 93 K HN 0.304 nan 8.250 nan 0.000 0.508 94 G N 1.211 109.980 108.800 -0.052 0.000 2.198 94 G HA2 -0.294 3.669 3.960 0.005 0.000 0.260 94 G HA3 -0.294 3.669 3.960 0.005 0.000 0.260 94 G C -0.098 174.712 174.900 -0.150 0.000 1.025 94 G CA 0.475 45.515 45.100 -0.100 0.000 0.769 94 G HN 0.461 nan 8.290 nan 0.000 0.507 95 S N -0.850 114.626 115.700 -0.374 0.000 2.565 95 S HA 0.610 5.083 4.470 0.005 0.000 0.276 95 S C 1.531 175.735 174.600 -0.660 0.000 1.326 95 S CA 1.062 58.949 58.200 -0.522 0.000 1.045 95 S CB 1.058 63.711 63.200 -0.912 0.000 0.918 95 S HN 1.262 nan 8.310 nan 0.000 0.505 96 T N 1.109 115.458 114.554 -0.342 0.000 3.016 96 T HA 0.207 4.560 4.350 0.005 0.000 0.271 96 T C 0.068 174.706 174.700 -0.104 0.000 0.968 96 T CA -0.317 61.612 62.100 -0.285 0.000 0.891 96 T CB -0.484 68.307 68.868 -0.128 0.000 1.149 96 T HN 0.616 nan 8.240 nan 0.000 0.524 97 N N 0.677 119.376 118.700 -0.001 0.000 2.434 97 N HA 0.581 5.324 4.740 0.005 0.000 0.272 97 N C 1.107 176.773 175.510 0.260 0.000 1.040 97 N CA -0.019 53.090 53.050 0.098 0.000 0.956 97 N CB 1.456 39.992 38.487 0.082 0.000 1.108 97 N HN 0.157 nan 8.380 nan 0.000 0.481 98 A N 3.614 126.576 122.820 0.236 0.000 2.169 98 A HA 0.019 4.342 4.320 0.005 0.000 0.212 98 A C 1.868 179.526 177.584 0.122 0.000 1.153 98 A CA 0.552 52.747 52.037 0.263 0.000 0.756 98 A CB -0.262 18.812 19.000 0.124 0.000 0.813 98 A HN 0.769 nan 8.150 nan 0.000 0.471 99 K N -0.338 120.131 120.400 0.116 0.000 2.314 99 K HA -0.001 4.322 4.320 0.005 0.000 0.198 99 K C 1.527 178.169 176.600 0.070 0.000 1.045 99 K CA 0.548 56.870 56.287 0.058 0.000 0.988 99 K CB 0.035 32.565 32.500 0.049 0.000 0.783 99 K HN 0.609 nan 8.250 nan 0.000 0.484 100 E N 0.722 121.015 120.200 0.155 0.000 2.058 100 E HA -0.231 4.122 4.350 0.005 0.000 0.194 100 E C 1.900 178.584 176.600 0.140 0.000 0.997 100 E CA 1.173 57.697 56.400 0.207 0.000 0.801 100 E CB 0.015 29.926 29.700 0.352 0.000 0.746 100 E HN 0.090 nan 8.360 nan 0.000 0.450 101 L N 0.563 121.783 121.223 -0.004 0.000 2.005 101 L HA -0.147 4.196 4.340 0.005 0.000 0.207 101 L C 2.140 178.851 176.870 -0.266 0.000 1.072 101 L CA 1.732 56.288 54.840 -0.472 0.000 0.744 101 L CB -0.699 40.627 42.059 -1.223 0.000 0.895 101 L HN -0.042 nan 8.230 nan 0.000 0.433 102 S N -0.358 115.240 115.700 -0.170 0.000 2.414 102 S HA -0.350 4.123 4.470 0.005 0.000 0.238 102 S C 1.965 176.526 174.600 -0.066 0.000 1.055 102 S CA 1.826 59.971 58.200 -0.092 0.000 1.174 102 S CB -1.043 62.129 63.200 -0.047 0.000 1.087 102 S HN 0.645 nan 8.310 nan 0.000 0.428 103 S N 0.958 116.640 115.700 -0.030 0.000 2.469 103 S HA -0.276 4.198 4.470 0.005 0.000 0.309 103 S C 1.390 175.978 174.600 -0.019 0.000 1.209 103 S CA 1.863 60.060 58.200 -0.004 0.000 1.281 103 S CB -0.550 62.667 63.200 0.029 0.000 1.265 103 S HN 0.435 nan 8.310 nan 0.000 0.452 104 K N 0.907 121.284 120.400 -0.037 0.000 2.591 104 K HA 0.199 4.522 4.320 0.005 0.000 0.197 104 K C 0.951 177.501 176.600 -0.082 0.000 1.026 104 K CA 0.764 57.020 56.287 -0.052 0.000 1.127 104 K CB -0.411 32.061 32.500 -0.046 0.000 0.871 104 K HN 0.676 nan 8.250 nan 0.000 0.507 105 G N 0.390 109.150 108.800 -0.066 0.000 2.270 105 G HA2 -0.181 3.783 3.960 0.005 0.000 0.224 105 G HA3 -0.181 3.783 3.960 0.005 0.000 0.224 105 G C -0.405 174.486 174.900 -0.014 0.000 1.079 105 G CA -0.257 44.823 45.100 -0.033 0.000 0.807 105 G HN 0.083 nan 8.290 nan 0.000 0.492 106 V N -0.723 119.164 119.914 -0.044 0.000 2.809 106 V HA 0.446 4.570 4.120 0.005 0.000 0.290 106 V C 0.032 176.094 176.094 -0.054 0.000 1.305 106 V CA -1.161 61.122 62.300 -0.029 0.000 0.939 106 V CB 1.721 33.419 31.823 -0.209 0.000 1.081 106 V HN 0.110 nan 8.190 nan 0.000 0.439 107 K N 2.549 122.961 120.400 0.019 0.000 2.373 107 K HA 0.300 4.623 4.320 0.005 0.000 0.202 107 K C 1.497 178.065 176.600 -0.054 0.000 1.025 107 K CA 0.128 56.401 56.287 -0.025 0.000 1.115 107 K CB 0.383 32.876 32.500 -0.012 0.000 0.858 107 K HN 0.861 nan 8.250 nan 0.000 0.525 108 I N -1.502 119.016 120.570 -0.087 0.000 2.300 108 I HA -0.204 3.969 4.170 0.005 0.000 0.252 108 I C 0.806 176.817 176.117 -0.176 0.000 1.119 108 I CA 1.794 62.980 61.300 -0.188 0.000 1.384 108 I CB 0.043 37.827 38.000 -0.361 0.000 1.062 108 I HN 0.198 nan 8.210 nan 0.000 0.426 109 W N 0.363 121.544 121.300 -0.199 0.000 2.300 109 W HA 0.224 4.885 4.660 0.001 0.000 0.366 109 W C 1.096 177.544 176.519 -0.118 0.000 0.913 109 W CA -0.804 56.448 57.345 -0.155 0.000 2.200 109 W CB 0.391 29.705 29.460 -0.243 0.000 1.182 109 W HN 0.100 nan 8.180 nan 0.000 0.586 110 D N 0.859 121.306 120.400 0.080 0.000 2.196 110 D HA -0.016 4.627 4.640 0.005 0.000 0.228 110 D C 1.639 177.904 176.300 -0.059 0.000 1.028 110 D CA 1.022 55.023 54.000 0.002 0.000 0.924 110 D CB -0.626 40.148 40.800 -0.044 0.000 1.025 110 D HN -0.115 nan 8.370 nan 0.000 0.438 111 A N 0.729 123.447 122.820 -0.170 0.000 3.065 111 A HA 0.044 4.368 4.320 0.005 0.000 0.262 111 A C 0.854 178.148 177.584 -0.484 0.000 1.901 111 A CA 0.449 52.254 52.037 -0.386 0.000 1.475 111 A CB -0.954 17.720 19.000 -0.543 0.000 0.984 111 A HN 0.221 nan 8.150 nan 0.000 0.618 112 N N -0.126 118.507 118.700 -0.112 0.000 1.952 112 N HA 0.038 4.781 4.740 0.005 0.000 0.228 112 N C 0.839 176.462 175.510 0.190 0.000 1.398 112 N CA 0.971 54.107 53.050 0.143 0.000 0.817 112 N CB 0.911 39.603 38.487 0.341 0.000 1.101 112 N HN 0.484 nan 8.380 nan 0.000 0.498 113 G N -0.630 108.230 108.800 0.101 0.000 4.399 113 G HA2 0.193 4.156 3.960 0.005 0.000 0.268 113 G HA3 0.193 4.156 3.960 0.005 0.000 0.268 113 G C -0.646 174.286 174.900 0.054 0.000 1.038 113 G CA 0.075 45.229 45.100 0.091 0.000 0.811 113 G HN 0.061 nan 8.290 nan 0.000 0.408 114 S N 0.561 116.264 115.700 0.005 0.000 2.437 114 S HA 0.427 4.900 4.470 0.005 0.000 0.305 114 S C 1.369 175.987 174.600 0.030 0.000 1.109 114 S CA -0.678 57.517 58.200 -0.008 0.000 1.099 114 S CB 2.018 65.184 63.200 -0.056 0.000 1.004 114 S HN 0.330 nan 8.310 nan 0.000 0.475 115 R N 3.694 124.229 120.500 0.059 0.000 2.327 115 R HA -0.276 4.068 4.340 0.005 0.000 0.239 115 R C 0.957 177.346 176.300 0.149 0.000 1.085 115 R CA 2.978 59.134 56.100 0.093 0.000 0.890 115 R CB -1.412 28.930 30.300 0.069 0.000 0.983 115 R HN 0.801 nan 8.270 nan 0.000 0.419 116 D N -1.159 119.347 120.400 0.177 0.000 2.149 116 D HA -0.199 4.445 4.640 0.005 0.000 0.194 116 D C 1.670 178.156 176.300 0.310 0.000 1.001 116 D CA 1.720 55.858 54.000 0.230 0.000 0.849 116 D CB -0.363 40.599 40.800 0.270 0.000 0.939 116 D HN 0.274 nan 8.370 nan 0.000 0.449 117 F N 0.458 120.444 119.950 0.060 0.000 2.546 117 F HA 0.071 4.604 4.527 0.010 0.000 0.298 117 F C 1.877 177.737 175.800 0.101 0.000 1.120 117 F CA 0.293 58.338 58.000 0.074 0.000 1.456 117 F CB -0.304 38.747 39.000 0.085 0.000 1.088 117 F HN 0.018 nan 8.300 nan 0.000 0.572 118 L N -0.958 120.429 121.223 0.273 0.000 2.044 118 L HA -0.161 4.183 4.340 0.005 0.000 0.205 118 L C 1.807 178.782 176.870 0.174 0.000 1.075 118 L CA 1.438 56.432 54.840 0.258 0.000 0.747 118 L CB -0.471 41.730 42.059 0.236 0.000 0.903 118 L HN 0.009 nan 8.230 nan 0.000 0.435 119 D N -1.178 119.273 120.400 0.086 0.000 2.367 119 D HA -0.044 4.599 4.640 0.005 0.000 0.207 119 D C 2.160 178.428 176.300 -0.052 0.000 1.034 119 D CA 0.364 54.362 54.000 -0.002 0.000 0.861 119 D CB 0.653 41.461 40.800 0.014 0.000 0.943 119 D HN 0.017 nan 8.370 nan 0.000 0.515 120 S N -0.012 115.663 115.700 -0.042 0.000 2.462 120 S HA -0.101 4.372 4.470 0.005 0.000 0.243 120 S C 1.319 175.855 174.600 -0.106 0.000 1.003 120 S CA 0.873 59.019 58.200 -0.091 0.000 0.970 120 S CB 0.012 63.124 63.200 -0.146 0.000 0.762 120 S HN 0.245 nan 8.310 nan 0.000 0.510 121 L N 0.052 121.214 121.223 -0.103 0.000 3.347 121 L HA 0.401 4.744 4.340 0.005 0.000 0.306 121 L C 0.975 177.572 176.870 -0.455 0.000 1.301 121 L CA -0.022 54.696 54.840 -0.203 0.000 0.985 121 L CB 0.333 42.352 42.059 -0.067 0.000 1.400 121 L HN 0.218 nan 8.230 nan 0.000 0.601 122 G N 0.276 108.895 108.800 -0.301 0.000 2.341 122 G HA2 -0.320 3.643 3.960 0.005 0.000 0.292 122 G HA3 -0.320 3.643 3.960 0.005 0.000 0.292 122 G C -0.297 174.356 174.900 -0.412 0.000 1.021 122 G CA 0.174 45.074 45.100 -0.332 0.000 0.905 122 G HN 0.189 nan 8.290 nan 0.000 0.508 123 F N 0.951 120.908 119.950 0.011 0.000 2.347 123 F HA 0.584 5.118 4.527 0.011 0.000 0.366 123 F C 1.059 176.872 175.800 0.021 0.000 1.107 123 F CA -1.101 56.908 58.000 0.015 0.000 1.058 123 F CB 1.763 40.774 39.000 0.018 0.000 1.236 123 F HN 0.233 nan 8.300 nan 0.000 0.456 124 S N -0.064 115.814 115.700 0.297 0.000 3.552 124 S HA -0.032 4.441 4.470 0.005 0.000 0.251 124 S C 1.387 176.052 174.600 0.108 0.000 1.119 124 S CA 0.363 58.651 58.200 0.147 0.000 0.830 124 S CB -0.033 63.223 63.200 0.094 0.000 0.946 124 S HN 0.331 nan 8.310 nan 0.000 0.470 125 T N 2.201 116.822 114.554 0.112 0.000 3.320 125 T HA 0.240 4.593 4.350 0.005 0.000 0.258 125 T C 0.577 175.306 174.700 0.049 0.000 1.176 125 T CA 0.117 62.258 62.100 0.069 0.000 1.037 125 T CB -0.720 68.184 68.868 0.060 0.000 0.958 125 T HN 0.355 nan 8.240 nan 0.000 0.545 126 R N 0.344 120.881 120.500 0.062 0.000 2.541 126 R HA 0.431 4.774 4.340 0.005 0.000 0.263 126 R C -0.077 176.232 176.300 0.015 0.000 1.112 126 R CA -0.548 55.561 56.100 0.015 0.000 1.170 126 R CB 0.677 30.982 30.300 0.008 0.000 1.167 126 R HN 0.269 nan 8.270 nan 0.000 0.582 127 E N -0.082 120.119 120.200 0.001 0.000 2.405 127 E HA 0.179 4.533 4.350 0.005 0.000 0.249 127 E C -1.124 175.488 176.600 0.021 0.000 1.028 127 E CA -0.683 55.724 56.400 0.011 0.000 0.897 127 E CB 0.979 30.681 29.700 0.002 0.000 1.262 127 E HN 0.468 nan 8.360 nan 0.000 0.442 128 E N -0.212 120.004 120.200 0.026 0.000 2.166 128 E HA 0.524 4.878 4.350 0.005 0.000 0.275 128 E C 0.073 176.695 176.600 0.036 0.000 0.941 128 E CA -0.874 55.547 56.400 0.035 0.000 0.784 128 E CB 1.490 31.215 29.700 0.042 0.000 1.115 128 E HN 0.691 nan 8.360 nan 0.000 0.399 129 G N 2.565 111.390 108.800 0.042 0.000 2.168 129 G HA2 -0.208 3.755 3.960 0.005 0.000 0.197 129 G HA3 -0.208 3.755 3.960 0.005 0.000 0.197 129 G C -0.508 174.420 174.900 0.046 0.000 0.997 129 G CA -0.080 45.050 45.100 0.051 0.000 0.658 129 G HN 0.610 nan 8.290 nan 0.000 0.513 130 D N 0.648 121.062 120.400 0.024 0.000 2.359 130 D HA 0.535 5.178 4.640 0.005 0.000 0.230 130 D C 1.551 177.816 176.300 -0.057 0.000 1.118 130 D CA -0.507 53.489 54.000 -0.007 0.000 0.844 130 D CB 0.703 41.498 40.800 -0.008 0.000 1.059 130 D HN 0.144 nan 8.370 nan 0.000 0.493 131 L N 2.816 123.977 121.223 -0.104 0.000 2.585 131 L HA 0.336 4.679 4.340 0.005 0.000 0.226 131 L C 1.442 178.120 176.870 -0.320 0.000 1.113 131 L CA 0.145 54.884 54.840 -0.169 0.000 0.876 131 L CB -0.446 41.484 42.059 -0.214 0.000 1.072 131 L HN 0.645 nan 8.230 nan 0.000 0.468 132 G N 1.391 109.948 108.800 -0.406 0.000 2.698 132 G HA2 -0.194 3.769 3.960 0.005 0.000 0.225 132 G HA3 -0.194 3.769 3.960 0.005 0.000 0.225 132 G C -2.478 171.732 174.900 -1.149 0.000 1.345 132 G CA -0.428 44.176 45.100 -0.827 0.000 0.871 132 G HN 0.032 nan 8.290 nan 0.000 0.540 133 P HA 0.299 nan 4.420 nan 0.000 0.237 133 P C 1.098 178.101 177.300 -0.495 0.000 1.723 133 P CA 0.468 62.793 63.100 -1.292 0.000 0.882 133 P CB -0.573 30.285 31.700 -1.404 0.000 1.810 134 V N -2.297 117.364 119.914 -0.422 0.000 3.747 134 V HA -0.105 4.018 4.120 0.005 0.000 0.299 134 V C 1.618 177.613 176.094 -0.164 0.000 1.103 134 V CA -0.005 62.129 62.300 -0.277 0.000 1.154 134 V CB -1.125 30.542 31.823 -0.261 0.000 1.127 134 V HN 0.086 nan 8.190 nan 0.000 0.482 135 Y N 1.873 122.047 120.300 -0.211 0.000 1.997 135 Y HA -0.220 4.336 4.550 0.010 0.000 0.265 135 Y C 2.766 178.173 175.900 -0.821 0.000 1.193 135 Y CA 2.650 60.444 58.100 -0.510 0.000 1.106 135 Y CB -1.478 36.553 38.460 -0.716 0.000 0.940 135 Y HN 0.802 nan 8.280 nan 0.000 0.494 136 G N -0.812 107.706 108.800 -0.470 0.000 2.507 136 G HA2 -0.359 3.604 3.960 0.005 0.000 0.221 136 G HA3 -0.359 3.604 3.960 0.005 0.000 0.221 136 G C 1.546 176.289 174.900 -0.262 0.000 1.119 136 G CA 1.182 46.036 45.100 -0.409 0.000 0.751 136 G HN 0.510 nan 8.290 nan 0.000 0.574 137 F N 0.599 120.363 119.950 -0.309 0.000 2.259 137 F HA 0.085 4.616 4.527 0.007 0.000 0.298 137 F C 2.649 178.372 175.800 -0.128 0.000 1.088 137 F CA 1.476 59.343 58.000 -0.221 0.000 1.358 137 F CB 0.204 39.021 39.000 -0.305 0.000 1.040 137 F HN 0.128 nan 8.300 nan 0.000 0.505 138 Q N -1.175 118.497 119.800 -0.214 0.000 2.391 138 Q HA -0.076 4.268 4.340 0.005 0.000 0.211 138 Q C 1.846 177.973 176.000 0.212 0.000 0.908 138 Q CA 0.351 56.094 55.803 -0.100 0.000 0.920 138 Q CB -0.423 28.380 28.738 0.109 0.000 1.056 138 Q HN 0.489 nan 8.270 nan 0.000 0.523 139 W N 2.117 123.389 121.300 -0.046 0.000 2.374 139 W HA -0.109 4.554 4.660 0.005 0.000 0.288 139 W C 1.806 178.252 176.519 -0.122 0.000 1.218 139 W CA 0.920 58.251 57.345 -0.024 0.000 1.245 139 W CB -0.049 29.392 29.460 -0.030 0.000 1.126 139 W HN 0.159 nan 8.180 nan 0.000 0.545 140 R N -1.505 118.969 120.500 -0.044 0.000 2.404 140 R HA 0.113 4.456 4.340 0.005 0.000 0.237 140 R C -0.305 175.619 176.300 -0.628 0.000 0.907 140 R CA 0.413 56.285 56.100 -0.380 0.000 1.063 140 R CB -0.118 29.823 30.300 -0.598 0.000 1.134 140 R HN 0.191 nan 8.270 nan 0.000 0.529 141 H N -0.021 118.842 119.070 -0.346 0.000 2.562 141 H HA 0.183 4.742 4.556 0.005 0.000 0.230 141 H C -1.405 173.650 175.328 -0.455 0.000 1.415 141 H CA -0.928 54.851 56.048 -0.449 0.000 1.454 141 H CB -0.319 29.006 29.762 -0.728 0.000 1.716 141 H HN -0.031 nan 8.280 nan 0.000 0.538 142 F N 1.688 121.574 119.950 -0.106 0.000 2.502 142 F HA 0.351 4.880 4.527 0.005 0.000 0.371 142 F C 1.308 177.139 175.800 0.052 0.000 1.083 142 F CA 1.354 59.348 58.000 -0.010 0.000 1.174 142 F CB 0.571 39.592 39.000 0.035 0.000 1.096 142 F HN 0.742 nan 8.300 nan 0.000 0.545 143 G N 3.902 112.603 108.800 -0.166 0.000 2.130 143 G HA2 -0.004 3.959 3.960 0.005 0.000 0.216 143 G HA3 -0.004 3.959 3.960 0.005 0.000 0.216 143 G C -0.423 174.531 174.900 0.090 0.000 0.999 143 G CA -0.231 44.900 45.100 0.051 0.000 0.686 143 G HN 1.172 nan 8.290 nan 0.000 0.515 144 A N 0.196 123.075 122.820 0.097 0.000 2.318 144 A HA 0.719 5.043 4.320 0.005 0.000 0.317 144 A C 0.207 177.965 177.584 0.290 0.000 1.159 144 A CA -0.565 51.582 52.037 0.183 0.000 0.799 144 A CB 0.832 19.927 19.000 0.159 0.000 1.194 144 A HN 0.199 nan 8.150 nan 0.000 0.479 145 E N 1.981 122.309 120.200 0.214 0.000 2.341 145 E HA -0.013 4.340 4.350 0.005 0.000 0.256 145 E C -1.028 175.694 176.600 0.203 0.000 1.125 145 E CA 0.576 57.072 56.400 0.160 0.000 0.939 145 E CB -0.034 29.726 29.700 0.100 0.000 0.991 145 E HN 0.541 nan 8.360 nan 0.000 0.458 146 Y N 4.475 124.735 120.300 -0.068 0.000 2.335 146 Y HA 0.047 4.601 4.550 0.006 0.000 0.331 146 Y C 1.072 176.926 175.900 -0.077 0.000 1.094 146 Y CA -0.004 57.995 58.100 -0.169 0.000 1.253 146 Y CB 0.525 38.627 38.460 -0.598 0.000 1.203 146 Y HN 0.305 nan 8.280 nan 0.000 0.508 147 R N 3.054 123.273 120.500 -0.468 0.000 1.864 147 R HA 0.211 4.555 4.340 0.005 0.000 0.174 147 R C -0.469 175.502 176.300 -0.549 0.000 1.773 147 R CA 0.511 56.383 56.100 -0.380 0.000 1.381 147 R CB -0.845 29.287 30.300 -0.279 0.000 1.066 147 R HN 0.807 nan 8.270 nan 0.000 0.482 148 D N -1.226 118.823 120.400 -0.586 0.000 2.614 148 D HA 0.131 4.774 4.640 0.005 0.000 0.264 148 D C 1.088 177.222 176.300 -0.277 0.000 1.092 148 D CA -0.676 53.120 54.000 -0.340 0.000 1.071 148 D CB 0.967 41.670 40.800 -0.161 0.000 1.443 148 D HN 0.097 nan 8.370 nan 0.000 0.528 149 M N -0.244 119.348 119.600 -0.012 0.000 2.254 149 M HA -0.003 4.480 4.480 0.005 0.000 0.265 149 M C 0.617 176.943 176.300 0.042 0.000 1.066 149 M CA 1.455 56.808 55.300 0.087 0.000 1.123 149 M CB -0.519 32.128 32.600 0.079 0.000 1.388 149 M HN 0.460 nan 8.290 nan 0.000 0.425 150 E N 1.896 122.080 120.200 -0.027 0.000 2.273 150 E HA -0.074 4.280 4.350 0.005 0.000 0.198 150 E C 0.143 176.693 176.600 -0.083 0.000 1.002 150 E CA 1.143 57.517 56.400 -0.043 0.000 0.828 150 E CB -0.154 29.512 29.700 -0.057 0.000 0.747 150 E HN 0.609 nan 8.360 nan 0.000 0.491 151 S N 1.977 117.572 115.700 -0.176 0.000 2.416 151 S HA 0.093 4.566 4.470 0.005 0.000 0.287 151 S C -0.321 173.967 174.600 -0.520 0.000 1.139 151 S CA -0.902 57.025 58.200 -0.454 0.000 1.058 151 S CB 0.764 63.532 63.200 -0.721 0.000 0.967 151 S HN 0.193 nan 8.310 nan 0.000 0.495 152 D N 1.553 121.780 120.400 -0.288 0.000 2.648 152 D HA -0.181 4.463 4.640 0.005 0.000 0.229 152 D C -0.379 175.733 176.300 -0.312 0.000 1.119 152 D CA 0.634 54.532 54.000 -0.170 0.000 0.850 152 D CB 0.130 40.857 40.800 -0.121 0.000 1.169 152 D HN 0.673 nan 8.370 nan 0.000 0.489 153 Y N 1.777 122.004 120.300 -0.121 0.000 2.641 153 Y HA 0.130 4.683 4.550 0.005 0.000 0.248 153 Y C 0.922 176.602 175.900 -0.367 0.000 1.170 153 Y CA -0.523 57.367 58.100 -0.350 0.000 1.201 153 Y CB 0.609 38.752 38.460 -0.530 0.000 1.232 153 Y HN 0.490 nan 8.280 nan 0.000 0.537 154 S N -0.339 115.368 115.700 0.011 0.000 2.548 154 S HA 0.441 4.914 4.470 0.005 0.000 0.277 154 S C 1.278 175.921 174.600 0.072 0.000 1.315 154 S CA 0.739 59.003 58.200 0.106 0.000 1.050 154 S CB 1.031 64.283 63.200 0.087 0.000 0.918 154 S HN 0.812 nan 8.310 nan 0.000 0.497 155 G N 3.482 112.357 108.800 0.125 0.000 2.336 155 G HA2 -0.228 3.735 3.960 0.005 0.000 0.233 155 G HA3 -0.228 3.735 3.960 0.005 0.000 0.233 155 G C -0.231 174.726 174.900 0.096 0.000 1.053 155 G CA 0.348 45.501 45.100 0.089 0.000 0.625 155 G HN 1.058 nan 8.290 nan 0.000 0.511 156 Q N -0.149 119.700 119.800 0.082 0.000 2.257 156 Q HA 0.725 5.068 4.340 0.005 0.000 0.262 156 Q C 0.708 176.789 176.000 0.134 0.000 0.997 156 Q CA -0.060 55.798 55.803 0.092 0.000 0.873 156 Q CB 2.269 31.049 28.738 0.071 0.000 1.312 156 Q HN 1.863 nan 8.270 nan 0.000 0.450 157 G N -0.202 108.679 108.800 0.135 0.000 2.715 157 G HA2 -0.059 3.905 3.960 0.005 0.000 0.221 157 G HA3 -0.059 3.905 3.960 0.005 0.000 0.221 157 G C -1.211 173.787 174.900 0.164 0.000 1.204 157 G CA -0.415 44.776 45.100 0.153 0.000 1.063 157 G HN 1.061 nan 8.290 nan 0.000 0.586 158 V N 1.080 121.098 119.914 0.173 0.000 2.735 158 V HA 0.360 4.483 4.120 0.005 0.000 0.276 158 V C -0.828 175.331 176.094 0.109 0.000 1.083 158 V CA -0.243 62.146 62.300 0.148 0.000 0.923 158 V CB 1.548 33.481 31.823 0.185 0.000 1.053 158 V HN 0.794 nan 8.190 nan 0.000 0.471 159 D N 3.272 123.706 120.400 0.056 0.000 2.848 159 D HA 0.033 4.676 4.640 0.005 0.000 0.232 159 D C 1.577 177.891 176.300 0.023 0.000 1.107 159 D CA 0.443 54.447 54.000 0.006 0.000 1.020 159 D CB 0.410 41.202 40.800 -0.013 0.000 1.148 159 D HN 0.609 nan 8.370 nan 0.000 0.453 160 Q N -0.100 119.732 119.800 0.054 0.000 2.274 160 Q HA -0.268 4.075 4.340 0.005 0.000 0.217 160 Q C 1.725 177.723 176.000 -0.003 0.000 1.008 160 Q CA 1.364 57.187 55.803 0.034 0.000 0.925 160 Q CB 0.036 28.824 28.738 0.083 0.000 0.957 160 Q HN 0.429 nan 8.270 nan 0.000 0.416 161 L N 0.609 121.822 121.223 -0.017 0.000 1.988 161 L HA -0.204 4.140 4.340 0.005 0.000 0.207 161 L C 2.403 179.236 176.870 -0.061 0.000 1.071 161 L CA 2.390 57.178 54.840 -0.088 0.000 0.744 161 L CB -1.015 41.006 42.059 -0.064 0.000 0.893 161 L HN 0.147 nan 8.230 nan 0.000 0.433 162 Q N -0.087 119.695 119.800 -0.029 0.000 2.096 162 Q HA -0.209 4.134 4.340 0.005 0.000 0.204 162 Q C 2.331 178.318 176.000 -0.021 0.000 0.982 162 Q CA 1.833 57.624 55.803 -0.020 0.000 0.850 162 Q CB -0.301 28.434 28.738 -0.004 0.000 0.901 162 Q HN 0.474 nan 8.270 nan 0.000 0.422 163 R N -0.619 119.874 120.500 -0.012 0.000 2.117 163 R HA -0.142 4.201 4.340 0.005 0.000 0.243 163 R C 2.254 178.547 176.300 -0.011 0.000 1.143 163 R CA 1.541 57.637 56.100 -0.007 0.000 0.968 163 R CB -0.569 29.732 30.300 0.002 0.000 0.863 163 R HN 0.205 nan 8.270 nan 0.000 0.444 164 V N 1.322 121.227 119.914 -0.014 0.000 2.255 164 V HA -0.273 3.850 4.120 0.005 0.000 0.247 164 V C 2.244 178.296 176.094 -0.069 0.000 1.051 164 V CA 1.953 64.243 62.300 -0.016 0.000 1.018 164 V CB -0.366 31.459 31.823 0.004 0.000 0.641 164 V HN 0.270 nan 8.190 nan 0.000 0.445 165 I N -0.037 120.483 120.570 -0.083 0.000 2.286 165 I HA -0.224 3.949 4.170 0.005 0.000 0.248 165 I C 2.264 178.350 176.117 -0.052 0.000 1.115 165 I CA 1.413 62.661 61.300 -0.086 0.000 1.392 165 I CB -0.535 37.428 38.000 -0.062 0.000 1.065 165 I HN 0.365 nan 8.210 nan 0.000 0.418 166 D N 0.498 120.879 120.400 -0.032 0.000 2.120 166 D HA -0.200 4.443 4.640 0.005 0.000 0.191 166 D C 2.144 178.431 176.300 -0.023 0.000 0.994 166 D CA 1.991 55.979 54.000 -0.020 0.000 0.838 166 D CB -0.722 40.072 40.800 -0.010 0.000 0.976 166 D HN 0.211 nan 8.370 nan 0.000 0.447 167 T N 1.462 116.005 114.554 -0.019 0.000 2.849 167 T HA -0.082 4.272 4.350 0.005 0.000 0.270 167 T C 1.961 176.648 174.700 -0.020 0.000 1.066 167 T CA 0.332 62.424 62.100 -0.014 0.000 1.130 167 T CB -0.074 68.793 68.868 -0.001 0.000 0.864 167 T HN 0.135 nan 8.240 nan 0.000 0.481 168 I N 0.757 121.306 120.570 -0.035 0.000 2.202 168 I HA -0.108 4.066 4.170 0.005 0.000 0.242 168 I C 2.401 178.494 176.117 -0.040 0.000 1.091 168 I CA 1.421 62.694 61.300 -0.045 0.000 1.368 168 I CB -0.748 37.206 38.000 -0.076 0.000 1.058 168 I HN 0.274 nan 8.210 nan 0.000 0.410 169 K N 0.843 121.220 120.400 -0.037 0.000 1.973 169 K HA -0.141 4.182 4.320 0.005 0.000 0.210 169 K C 2.206 178.790 176.600 -0.027 0.000 1.045 169 K CA 2.365 58.633 56.287 -0.031 0.000 0.937 169 K CB -0.392 32.093 32.500 -0.025 0.000 0.721 169 K HN 0.434 nan 8.250 nan 0.000 0.438 170 T N 0.505 115.045 114.554 -0.023 0.000 2.635 170 T HA -0.197 4.156 4.350 0.005 0.000 0.267 170 T C 0.903 175.589 174.700 -0.023 0.000 1.040 170 T CA 1.482 63.570 62.100 -0.020 0.000 1.156 170 T CB -0.360 68.499 68.868 -0.016 0.000 0.863 170 T HN 0.393 nan 8.240 nan 0.000 0.430 171 N N 0.632 119.317 118.700 -0.025 0.000 2.976 171 N HA 0.154 4.897 4.740 0.005 0.000 0.249 171 N C -3.360 172.130 175.510 -0.034 0.000 1.258 171 N CA -1.194 51.839 53.050 -0.028 0.000 0.864 171 N CB 2.062 40.535 38.487 -0.023 0.000 1.551 171 N HN 0.018 nan 8.380 nan 0.000 0.607 172 P HA 0.196 nan 4.420 nan 0.000 0.251 172 P C 0.347 177.594 177.300 -0.089 0.000 1.223 172 P CA 0.521 63.585 63.100 -0.059 0.000 0.796 172 P CB 0.536 32.197 31.700 -0.066 0.000 1.068 173 D N -0.722 119.630 120.400 -0.080 0.000 2.234 173 D HA -0.063 4.580 4.640 0.005 0.000 0.205 173 D C 0.646 176.899 176.300 -0.079 0.000 0.962 173 D CA 0.593 54.531 54.000 -0.103 0.000 0.855 173 D CB -0.625 40.132 40.800 -0.073 0.000 0.951 173 D HN 0.083 nan 8.370 nan 0.000 0.500 174 D N 0.949 121.323 120.400 -0.044 0.000 2.571 174 D HA -0.119 4.524 4.640 0.005 0.000 0.231 174 D C 0.467 176.766 176.300 -0.002 0.000 1.133 174 D CA 0.319 54.309 54.000 -0.018 0.000 0.862 174 D CB 0.540 41.337 40.800 -0.006 0.000 1.179 174 D HN 0.204 nan 8.370 nan 0.000 0.474 175 R N 3.203 123.711 120.500 0.015 0.000 3.472 175 R HA 0.313 4.656 4.340 0.005 0.000 0.322 175 R C 0.035 176.363 176.300 0.047 0.000 1.330 175 R CA -0.532 55.596 56.100 0.047 0.000 1.387 175 R CB 0.363 30.695 30.300 0.053 0.000 1.446 175 R HN 0.314 nan 8.270 nan 0.000 0.628 176 R N 0.789 121.319 120.500 0.050 0.000 2.471 176 R HA 0.188 4.531 4.340 0.005 0.000 0.340 176 R C -0.786 175.544 176.300 0.049 0.000 0.743 176 R CA -0.418 55.702 56.100 0.034 0.000 0.989 176 R CB 0.309 30.619 30.300 0.017 0.000 1.631 176 R HN 0.198 nan 8.270 nan 0.000 0.541 177 I N 2.320 122.944 120.570 0.090 0.000 2.301 177 I HA 0.325 4.499 4.170 0.005 0.000 0.292 177 I C -0.259 175.930 176.117 0.120 0.000 1.046 177 I CA 0.076 61.453 61.300 0.129 0.000 1.282 177 I CB 0.705 38.841 38.000 0.228 0.000 1.409 177 I HN 0.036 nan 8.210 nan 0.000 0.484 178 I N 6.896 127.510 120.570 0.073 0.000 2.644 178 I HA 0.340 4.514 4.170 0.005 0.000 0.291 178 I C -0.712 175.426 176.117 0.036 0.000 1.180 178 I CA -0.679 60.643 61.300 0.037 0.000 1.040 178 I CB 2.178 40.181 38.000 0.005 0.000 1.255 178 I HN 0.481 nan 8.210 nan 0.000 0.422 179 M N 7.402 127.031 119.600 0.048 0.000 2.065 179 M HA 0.413 4.896 4.480 0.005 0.000 0.332 179 M C -1.272 175.115 176.300 0.144 0.000 0.988 179 M CA -0.081 55.250 55.300 0.051 0.000 0.944 179 M CB 0.774 33.366 32.600 -0.014 0.000 1.357 179 M HN 0.672 nan 8.290 nan 0.000 0.388 180 C N 3.969 123.346 119.300 0.129 0.000 2.325 180 C HA 0.743 5.206 4.460 0.005 0.000 0.347 180 C C 1.478 176.709 174.990 0.401 0.000 1.263 180 C CA 0.025 59.167 59.018 0.207 0.000 1.806 180 C CB -0.090 27.698 27.740 0.080 0.000 2.405 180 C HN 0.963 nan 8.230 nan 0.000 0.537 181 A N 5.809 128.928 122.820 0.497 0.000 2.251 181 A HA 0.145 4.468 4.320 0.005 0.000 0.209 181 A C 0.800 178.610 177.584 0.375 0.000 1.187 181 A CA -0.171 52.147 52.037 0.468 0.000 0.823 181 A CB -0.091 19.144 19.000 0.392 0.000 0.846 181 A HN 0.951 nan 8.150 nan 0.000 0.486 182 W N 2.058 123.533 121.300 0.292 0.000 2.175 182 W HA 0.298 4.954 4.660 -0.008 0.000 0.350 182 W C -0.893 175.766 176.519 0.234 0.000 0.877 182 W CA -0.926 56.535 57.345 0.193 0.000 1.544 182 W CB 0.069 29.631 29.460 0.170 0.000 1.585 182 W HN 0.169 nan 8.180 nan 0.000 0.347 183 N N 6.027 124.685 118.700 -0.069 0.000 2.408 183 N HA 0.137 4.880 4.740 0.005 0.000 0.257 183 N C -1.566 173.810 175.510 -0.224 0.000 1.064 183 N CA -1.696 51.349 53.050 -0.008 0.000 0.952 183 N CB 1.788 40.138 38.487 -0.229 0.000 1.093 183 N HN 0.140 nan 8.380 nan 0.000 0.490 184 P HA -0.094 nan 4.420 nan 0.000 0.221 184 P C 1.254 178.525 177.300 -0.047 0.000 1.150 184 P CA 0.785 63.865 63.100 -0.033 0.000 0.800 184 P CB 0.496 32.287 31.700 0.153 0.000 0.787 185 R N 0.996 121.478 120.500 -0.031 0.000 2.061 185 R HA -0.085 4.258 4.340 0.005 0.000 0.230 185 R C 0.136 176.382 176.300 -0.089 0.000 1.140 185 R CA 1.424 57.503 56.100 -0.035 0.000 0.940 185 R CB -1.003 29.291 30.300 -0.010 0.000 0.839 185 R HN 0.009 nan 8.270 nan 0.000 0.429 186 D N 1.314 121.622 120.400 -0.152 0.000 2.821 186 D HA -0.038 4.605 4.640 0.005 0.000 0.224 186 D C 0.662 176.818 176.300 -0.239 0.000 1.071 186 D CA 0.486 54.355 54.000 -0.217 0.000 1.182 186 D CB 0.005 40.630 40.800 -0.292 0.000 1.161 186 D HN 0.313 nan 8.370 nan 0.000 0.449 187 L N 0.289 121.409 121.223 -0.173 0.000 2.758 187 L HA 0.098 4.441 4.340 0.005 0.000 0.234 187 L C -0.705 176.106 176.870 -0.098 0.000 1.049 187 L CA -0.254 54.466 54.840 -0.200 0.000 0.908 187 L CB -0.102 41.807 42.059 -0.249 0.000 1.362 187 L HN 0.056 nan 8.230 nan 0.000 0.499 188 P HA -0.195 nan 4.420 nan 0.000 0.213 188 P C 1.529 178.891 177.300 0.103 0.000 1.170 188 P CA 1.499 64.613 63.100 0.023 0.000 0.902 188 P CB -0.099 31.621 31.700 0.032 0.000 0.789 189 L N -2.321 118.928 121.223 0.043 0.000 2.661 189 L HA -0.055 4.288 4.340 0.005 0.000 0.236 189 L C 1.604 178.410 176.870 -0.106 0.000 1.176 189 L CA 0.582 55.444 54.840 0.038 0.000 0.836 189 L CB -1.016 40.971 42.059 -0.119 0.000 0.960 189 L HN 0.095 nan 8.230 nan 0.000 0.455 190 M N -1.664 117.915 119.600 -0.036 0.000 2.528 190 M HA 0.383 4.866 4.480 0.005 0.000 0.321 190 M C 1.050 177.352 176.300 0.004 0.000 1.153 190 M CA -0.334 54.882 55.300 -0.140 0.000 0.951 190 M CB 2.199 34.670 32.600 -0.215 0.000 1.705 190 M HN 0.005 nan 8.290 nan 0.000 0.451 191 A N 2.895 125.689 122.820 -0.043 0.000 1.825 191 A HA 0.050 4.373 4.320 0.005 0.000 0.214 191 A C 0.500 178.186 177.584 0.170 0.000 1.206 191 A CA 1.246 53.338 52.037 0.092 0.000 0.609 191 A CB -0.189 18.846 19.000 0.059 0.000 0.851 191 A HN 0.614 nan 8.150 nan 0.000 0.445 192 L N 1.194 122.539 121.223 0.202 0.000 2.289 192 L HA 0.414 4.757 4.340 0.005 0.000 0.285 192 L C -2.215 174.725 176.870 0.117 0.000 1.049 192 L CA -2.143 52.854 54.840 0.263 0.000 0.804 192 L CB 1.420 43.807 42.059 0.546 0.000 1.195 192 L HN 0.167 nan 8.230 nan 0.000 0.428 193 P HA 0.229 nan 4.420 nan 0.000 0.271 193 P C -2.733 174.613 177.300 0.075 0.000 1.218 193 P CA -1.245 61.840 63.100 -0.026 0.000 0.780 193 P CB -0.119 31.603 31.700 0.038 0.000 0.901 194 P HA 0.256 nan 4.420 nan 0.000 0.284 194 P C 0.166 177.672 177.300 0.343 0.000 1.253 194 P CA -0.267 62.748 63.100 -0.143 0.000 0.800 194 P CB 0.691 32.164 31.700 -0.378 0.000 0.961 195 C N 0.308 119.854 119.300 0.409 0.000 2.634 195 C HA 0.083 4.546 4.460 0.005 0.000 0.268 195 C C 0.585 175.809 174.990 0.390 0.000 1.322 195 C CA 0.495 59.656 59.018 0.239 0.000 1.737 195 C CB -1.268 26.432 27.740 -0.067 0.000 1.976 195 C HN 0.533 nan 8.230 nan 0.000 0.547 196 H N -0.229 119.222 119.070 0.636 0.000 2.697 196 H HA 0.434 4.994 4.556 0.007 0.000 0.270 196 H C 0.713 176.397 175.328 0.592 0.000 1.188 196 H CA -0.110 56.265 56.048 0.544 0.000 1.322 196 H CB 0.554 30.703 29.762 0.645 0.000 1.405 196 H HN 0.222 nan 8.280 nan 0.000 0.502 197 A N 3.367 126.545 122.820 0.596 0.000 1.935 197 A HA 0.169 4.492 4.320 0.005 0.000 0.214 197 A C 0.600 178.460 177.584 0.461 0.000 1.178 197 A CA 0.975 53.356 52.037 0.572 0.000 0.640 197 A CB 0.156 19.428 19.000 0.454 0.000 0.825 197 A HN 0.505 nan 8.150 nan 0.000 0.447 198 L N -3.371 118.076 121.223 0.373 0.000 2.582 198 L HA 0.680 5.023 4.340 0.005 0.000 0.257 198 L C -0.807 176.145 176.870 0.136 0.000 0.974 198 L CA -1.264 53.723 54.840 0.246 0.000 0.851 198 L CB 1.064 43.214 42.059 0.151 0.000 1.424 198 L HN 0.437 nan 8.230 nan 0.000 0.412 199 C N 0.543 119.874 119.300 0.051 0.000 2.971 199 C HA 0.911 5.374 4.460 0.005 0.000 0.310 199 C C -0.568 174.299 174.990 -0.205 0.000 1.285 199 C CA -0.490 58.455 59.018 -0.122 0.000 1.593 199 C CB 1.628 29.233 27.740 -0.225 0.000 2.076 199 C HN 1.183 nan 8.230 nan 0.000 0.472 200 Q N 0.390 120.004 119.800 -0.310 0.000 2.353 200 Q HA 0.729 5.073 4.340 0.005 0.000 0.268 200 Q C -1.716 174.056 176.000 -0.380 0.000 1.045 200 Q CA -0.343 55.337 55.803 -0.205 0.000 0.811 200 Q CB 1.383 30.078 28.738 -0.072 0.000 1.305 200 Q HN 0.727 nan 8.270 nan 0.000 0.447 201 F N 1.995 121.998 119.950 0.089 0.000 2.497 201 F HA 0.571 5.102 4.527 0.006 0.000 0.331 201 F C -0.699 175.210 175.800 0.181 0.000 1.060 201 F CA -0.813 57.261 58.000 0.125 0.000 0.989 201 F CB 1.335 40.391 39.000 0.093 0.000 1.245 201 F HN 0.511 nan 8.300 nan 0.000 0.486 202 Y N 0.889 121.344 120.300 0.258 0.000 2.399 202 Y HA 0.638 5.191 4.550 0.005 0.000 0.327 202 Y C -2.290 173.677 175.900 0.112 0.000 1.111 202 Y CA -0.991 57.184 58.100 0.125 0.000 1.047 202 Y CB 1.546 40.048 38.460 0.070 0.000 1.259 202 Y HN 0.560 nan 8.280 nan 0.000 0.434 203 V N 7.610 127.445 119.914 -0.132 0.000 2.656 203 V HA 0.881 5.005 4.120 0.005 0.000 0.307 203 V C -1.910 174.011 176.094 -0.289 0.000 1.051 203 V CA -0.496 61.758 62.300 -0.076 0.000 0.893 203 V CB 1.818 33.616 31.823 -0.042 0.000 0.999 203 V HN 0.765 nan 8.190 nan 0.000 0.426 204 V N 6.062 125.895 119.914 -0.136 0.000 2.932 204 V HA 0.536 4.660 4.120 0.005 0.000 0.307 204 V C 0.038 176.116 176.094 -0.026 0.000 1.147 204 V CA -0.497 61.719 62.300 -0.139 0.000 0.951 204 V CB 2.149 33.922 31.823 -0.083 0.000 1.031 204 V HN 1.036 nan 8.190 nan 0.000 0.426 205 N N 3.102 121.785 118.700 -0.029 0.000 2.696 205 N HA -0.187 4.557 4.740 0.005 0.000 0.249 205 N C 0.669 176.178 175.510 -0.001 0.000 1.090 205 N CA 1.569 54.615 53.050 -0.006 0.000 0.716 205 N CB -1.170 37.326 38.487 0.016 0.000 1.020 205 N HN 1.055 nan 8.380 nan 0.000 0.548 206 S N -2.903 112.789 115.700 -0.013 0.000 2.765 206 S HA -0.206 4.267 4.470 0.005 0.000 0.266 206 S C -0.171 174.432 174.600 0.006 0.000 1.302 206 S CA 1.436 59.632 58.200 -0.007 0.000 1.274 206 S CB -0.640 62.557 63.200 -0.006 0.000 1.559 206 S HN 0.703 nan 8.310 nan 0.000 0.658 207 E N 0.166 120.384 120.200 0.029 0.000 2.263 207 E HA 0.662 5.015 4.350 0.005 0.000 0.264 207 E C -0.792 175.853 176.600 0.074 0.000 0.923 207 E CA -1.069 55.355 56.400 0.041 0.000 0.802 207 E CB 1.298 31.030 29.700 0.054 0.000 1.228 207 E HN 0.095 nan 8.360 nan 0.000 0.417 208 L N 1.245 122.515 121.223 0.077 0.000 2.307 208 L HA 0.466 4.810 4.340 0.005 0.000 0.282 208 L C -0.805 176.192 176.870 0.211 0.000 1.051 208 L CA -0.005 54.913 54.840 0.130 0.000 0.804 208 L CB 1.223 43.319 42.059 0.063 0.000 1.197 208 L HN 0.551 nan 8.230 nan 0.000 0.431 209 S N 2.609 118.505 115.700 0.327 0.000 2.697 209 S HA 0.769 5.242 4.470 0.005 0.000 0.289 209 S C -1.533 173.300 174.600 0.388 0.000 1.149 209 S CA -0.576 57.808 58.200 0.306 0.000 0.850 209 S CB 1.826 65.143 63.200 0.195 0.000 1.151 209 S HN 0.838 nan 8.310 nan 0.000 0.491 210 C N 1.503 120.931 119.300 0.214 0.000 2.891 210 C HA 0.669 5.132 4.460 0.005 0.000 0.342 210 C C -1.682 173.225 174.990 -0.139 0.000 1.126 210 C CA -0.208 58.800 59.018 -0.016 0.000 1.322 210 C CB 1.012 28.872 27.740 0.200 0.000 1.763 210 C HN 0.942 nan 8.230 nan 0.000 0.491 211 Q N 3.261 122.898 119.800 -0.272 0.000 2.340 211 Q HA 0.710 5.053 4.340 0.005 0.000 0.268 211 Q C -1.521 174.318 176.000 -0.268 0.000 1.031 211 Q CA -0.654 54.972 55.803 -0.294 0.000 0.804 211 Q CB 1.985 30.596 28.738 -0.212 0.000 1.286 211 Q HN 0.811 nan 8.270 nan 0.000 0.448 212 L N 3.644 124.696 121.223 -0.286 0.000 2.322 212 L HA 0.480 4.823 4.340 0.005 0.000 0.281 212 L C -1.859 174.950 176.870 -0.101 0.000 1.014 212 L CA -0.477 54.220 54.840 -0.238 0.000 0.815 212 L CB 1.215 43.016 42.059 -0.431 0.000 1.247 212 L HN 0.636 nan 8.230 nan 0.000 0.421 213 Y N 3.983 124.203 120.300 -0.133 0.000 2.341 213 Y HA 0.446 4.997 4.550 0.003 0.000 0.340 213 Y C -0.327 175.577 175.900 0.007 0.000 0.997 213 Y CA -0.060 57.989 58.100 -0.084 0.000 1.149 213 Y CB 1.025 39.445 38.460 -0.067 0.000 1.171 213 Y HN 0.800 nan 8.280 nan 0.000 0.494 214 Q N 6.755 126.142 119.800 -0.689 0.000 2.413 214 Q HA 0.282 4.625 4.340 0.005 0.000 0.258 214 Q C 0.992 176.752 176.000 -0.401 0.000 1.037 214 Q CA -0.573 55.067 55.803 -0.271 0.000 0.764 214 Q CB 0.934 29.637 28.738 -0.058 0.000 1.217 214 Q HN 0.973 nan 8.270 nan 0.000 0.490 215 R N 1.872 122.303 120.500 -0.115 0.000 2.189 215 R HA -0.205 4.139 4.340 0.005 0.000 0.252 215 R C -0.022 176.297 176.300 0.031 0.000 1.134 215 R CA 2.063 58.166 56.100 0.005 0.000 0.954 215 R CB 0.039 30.423 30.300 0.139 0.000 0.890 215 R HN 0.569 nan 8.270 nan 0.000 0.443 216 S N -1.870 113.877 115.700 0.078 0.000 2.535 216 S HA 0.588 5.061 4.470 0.005 0.000 0.272 216 S C -1.012 173.658 174.600 0.116 0.000 1.149 216 S CA -0.337 57.943 58.200 0.134 0.000 0.888 216 S CB 2.136 65.471 63.200 0.226 0.000 1.110 216 S HN 0.388 nan 8.310 nan 0.000 0.463 217 G N 1.671 110.464 108.800 -0.011 0.000 2.740 217 G HA2 0.457 4.421 3.960 0.005 0.000 0.296 217 G HA3 0.457 4.421 3.960 0.005 0.000 0.296 217 G C -1.709 172.932 174.900 -0.431 0.000 1.439 217 G CA -0.537 44.516 45.100 -0.078 0.000 1.066 217 G HN 0.656 nan 8.290 nan 0.000 0.527 218 D N 3.793 124.097 120.400 -0.159 0.000 2.453 218 D HA 0.069 4.712 4.640 0.005 0.000 0.223 218 D C 1.746 178.080 176.300 0.057 0.000 1.183 218 D CA -0.553 53.395 54.000 -0.087 0.000 0.933 218 D CB 0.672 41.623 40.800 0.251 0.000 1.038 218 D HN 0.161 nan 8.370 nan 0.000 0.513 219 M N 2.185 121.767 119.600 -0.029 0.000 2.143 219 M HA -0.122 4.362 4.480 0.005 0.000 0.258 219 M C 2.102 178.534 176.300 0.221 0.000 1.071 219 M CA 1.113 56.467 55.300 0.089 0.000 1.088 219 M CB -1.414 31.161 32.600 -0.041 0.000 1.360 219 M HN 0.434 nan 8.290 nan 0.000 0.404 220 G N -0.215 108.754 108.800 0.282 0.000 2.529 220 G HA2 -0.151 3.812 3.960 0.005 0.000 0.219 220 G HA3 -0.151 3.812 3.960 0.005 0.000 0.219 220 G C 1.356 176.379 174.900 0.205 0.000 1.177 220 G CA 1.213 46.511 45.100 0.330 0.000 0.773 220 G HN 0.457 nan 8.290 nan 0.000 0.573 221 L N -1.381 119.975 121.223 0.221 0.000 4.114 221 L HA 0.318 4.661 4.340 0.005 0.000 0.398 221 L C 2.158 179.111 176.870 0.139 0.000 1.159 221 L CA 0.780 55.707 54.840 0.144 0.000 1.399 221 L CB 0.256 42.368 42.059 0.089 0.000 1.605 221 L HN 0.205 nan 8.230 nan 0.000 0.629 222 G N -0.450 108.456 108.800 0.178 0.000 2.499 222 G HA2 -0.044 3.919 3.960 0.005 0.000 0.213 222 G HA3 -0.044 3.919 3.960 0.005 0.000 0.213 222 G C 1.320 176.374 174.900 0.256 0.000 1.230 222 G CA 1.106 46.306 45.100 0.166 0.000 0.813 222 G HN 0.021 nan 8.290 nan 0.000 0.542 223 V N 2.192 122.272 119.914 0.277 0.000 2.244 223 V HA -0.082 4.041 4.120 0.005 0.000 0.244 223 V C 0.369 176.585 176.094 0.203 0.000 1.042 223 V CA 2.205 64.695 62.300 0.317 0.000 1.006 223 V CB -1.174 30.906 31.823 0.429 0.000 0.641 223 V HN 0.214 nan 8.190 nan 0.000 0.446 224 P HA -0.268 nan 4.420 nan 0.000 0.218 224 P C 1.767 179.084 177.300 0.027 0.000 1.165 224 P CA 1.965 65.040 63.100 -0.042 0.000 0.922 224 P CB -0.214 31.497 31.700 0.019 0.000 0.794 225 F N 0.402 120.357 119.950 0.007 0.000 2.087 225 F HA -0.286 4.245 4.527 0.006 0.000 0.299 225 F C 1.642 177.467 175.800 0.040 0.000 1.100 225 F CA 2.066 60.086 58.000 0.034 0.000 1.226 225 F CB -0.763 38.276 39.000 0.065 0.000 0.983 225 F HN -0.030 nan 8.300 nan 0.000 0.479 226 N N -0.002 118.967 118.700 0.448 0.000 2.457 226 N HA -0.018 4.725 4.740 0.005 0.000 0.180 226 N C 1.598 177.174 175.510 0.110 0.000 1.050 226 N CA 0.983 54.291 53.050 0.430 0.000 0.906 226 N CB -0.068 38.717 38.487 0.498 0.000 0.968 226 N HN 0.326 nan 8.380 nan 0.000 0.445 227 I N 1.443 121.942 120.570 -0.119 0.000 2.086 227 I HA -0.228 3.945 4.170 0.005 0.000 0.233 227 I C 2.596 178.381 176.117 -0.554 0.000 1.060 227 I CA 0.869 61.920 61.300 -0.415 0.000 1.326 227 I CB -0.782 36.899 38.000 -0.531 0.000 1.067 227 I HN 0.094 nan 8.210 nan 0.000 0.398 228 A N 0.851 123.378 122.820 -0.489 0.000 1.886 228 A HA -0.439 3.884 4.320 0.005 0.000 0.240 228 A C 2.449 179.913 177.584 -0.201 0.000 1.875 228 A CA 3.571 55.402 52.037 -0.344 0.000 0.760 228 A CB -1.646 17.224 19.000 -0.218 0.000 0.849 228 A HN 0.552 nan 8.150 nan 0.000 0.505 229 S N -1.929 113.637 115.700 -0.223 0.000 2.351 229 S HA -0.216 4.257 4.470 0.005 0.000 0.220 229 S C 1.913 176.392 174.600 -0.201 0.000 1.035 229 S CA 1.936 60.034 58.200 -0.170 0.000 1.031 229 S CB -0.647 62.544 63.200 -0.014 0.000 0.928 229 S HN 0.610 nan 8.310 nan 0.000 0.433 230 Y N 2.026 122.212 120.300 -0.191 0.000 2.181 230 Y HA -0.011 4.542 4.550 0.005 0.000 0.288 230 Y C 2.782 178.512 175.900 -0.283 0.000 1.146 230 Y CA 0.985 58.974 58.100 -0.185 0.000 1.164 230 Y CB -1.000 37.428 38.460 -0.053 0.000 0.982 230 Y HN 0.422 nan 8.280 nan 0.000 0.515 231 A N 0.564 123.059 122.820 -0.541 0.000 1.862 231 A HA -0.315 4.008 4.320 0.005 0.000 0.214 231 A C 2.175 179.822 177.584 0.104 0.000 1.228 231 A CA 2.065 53.855 52.037 -0.411 0.000 0.665 231 A CB -1.421 17.048 19.000 -0.885 0.000 0.845 231 A HN 0.452 nan 8.150 nan 0.000 0.459 232 L N -0.927 120.495 121.223 0.330 0.000 2.123 232 L HA -0.245 4.098 4.340 0.005 0.000 0.217 232 L C 2.270 179.203 176.870 0.104 0.000 1.081 232 L CA 2.555 57.584 54.840 0.315 0.000 0.772 232 L CB -0.650 41.497 42.059 0.147 0.000 0.890 232 L HN 0.469 nan 8.230 nan 0.000 0.437 233 L N -0.924 120.307 121.223 0.013 0.000 1.990 233 L HA -0.247 4.097 4.340 0.005 0.000 0.213 233 L C 2.386 179.319 176.870 0.105 0.000 1.072 233 L CA 2.675 57.519 54.840 0.007 0.000 0.755 233 L CB -1.320 40.716 42.059 -0.039 0.000 0.889 233 L HN 0.422 nan 8.230 nan 0.000 0.432 234 T N -1.291 113.385 114.554 0.204 0.000 2.622 234 T HA -0.249 4.104 4.350 0.005 0.000 0.266 234 T C 1.735 176.525 174.700 0.149 0.000 1.047 234 T CA 1.991 64.220 62.100 0.215 0.000 1.159 234 T CB -0.675 68.348 68.868 0.259 0.000 0.863 234 T HN 0.393 nan 8.240 nan 0.000 0.422 235 Y N 1.372 121.747 120.300 0.125 0.000 2.172 235 Y HA -0.283 4.270 4.550 0.005 0.000 0.280 235 Y C 2.549 178.513 175.900 0.107 0.000 1.209 235 Y CA 1.420 59.603 58.100 0.138 0.000 1.171 235 Y CB -0.683 37.879 38.460 0.171 0.000 0.965 235 Y HN 0.225 nan 8.280 nan 0.000 0.520 236 M N -1.081 118.614 119.600 0.159 0.000 2.213 236 M HA -0.188 4.295 4.480 0.005 0.000 0.263 236 M C 1.833 178.195 176.300 0.103 0.000 1.062 236 M CA 1.631 56.932 55.300 0.001 0.000 1.105 236 M CB -0.376 32.040 32.600 -0.306 0.000 1.385 236 M HN 0.252 nan 8.290 nan 0.000 0.417 237 I N -0.138 120.447 120.570 0.025 0.000 2.339 237 I HA -0.092 4.081 4.170 0.005 0.000 0.245 237 I C 2.754 178.882 176.117 0.018 0.000 1.096 237 I CA 0.789 62.069 61.300 -0.034 0.000 1.408 237 I CB -0.616 37.243 38.000 -0.235 0.000 1.092 237 I HN 0.192 nan 8.210 nan 0.000 0.423 238 A N 0.533 123.360 122.820 0.011 0.000 1.915 238 A HA -0.376 3.947 4.320 0.005 0.000 0.220 238 A C 2.205 179.839 177.584 0.082 0.000 1.198 238 A CA 2.630 54.677 52.037 0.018 0.000 0.647 238 A CB -1.360 17.618 19.000 -0.035 0.000 0.825 238 A HN 0.607 nan 8.150 nan 0.000 0.456 239 H N -1.095 118.017 119.070 0.071 0.000 2.267 239 H HA -0.111 4.448 4.556 0.005 0.000 0.297 239 H C 1.854 177.240 175.328 0.097 0.000 1.080 239 H CA 1.846 57.962 56.048 0.113 0.000 1.278 239 H CB -0.100 29.780 29.762 0.198 0.000 1.365 239 H HN 0.319 nan 8.280 nan 0.000 0.489 240 I N 1.042 121.872 120.570 0.434 0.000 2.423 240 I HA -0.188 3.985 4.170 0.005 0.000 0.254 240 I C 1.835 178.008 176.117 0.093 0.000 1.151 240 I CA 1.962 63.418 61.300 0.260 0.000 1.421 240 I CB -1.141 36.985 38.000 0.210 0.000 1.079 240 I HN 0.611 nan 8.210 nan 0.000 0.431 241 T N -3.411 111.174 114.554 0.051 0.000 3.040 241 T HA 0.385 4.738 4.350 0.005 0.000 0.266 241 T C 1.307 175.995 174.700 -0.021 0.000 1.005 241 T CA 0.285 62.384 62.100 -0.002 0.000 0.906 241 T CB 0.356 69.206 68.868 -0.030 0.000 1.082 241 T HN 0.392 nan 8.240 nan 0.000 0.531 242 G N 1.444 110.226 108.800 -0.030 0.000 2.246 242 G HA2 -0.202 3.761 3.960 0.005 0.000 0.273 242 G HA3 -0.202 3.761 3.960 0.005 0.000 0.273 242 G C -0.244 174.633 174.900 -0.039 0.000 1.055 242 G CA 0.427 45.495 45.100 -0.054 0.000 0.851 242 G HN 0.639 nan 8.290 nan 0.000 0.500 243 L N -0.952 120.254 121.223 -0.029 0.000 2.301 243 L HA 0.743 5.086 4.340 0.005 0.000 0.264 243 L C 0.496 177.350 176.870 -0.026 0.000 1.016 243 L CA -1.263 53.562 54.840 -0.025 0.000 0.821 243 L CB 1.911 43.956 42.059 -0.025 0.000 1.346 243 L HN 0.291 nan 8.230 nan 0.000 0.429 244 K N 1.130 121.516 120.400 -0.024 0.000 2.164 244 K HA 0.568 4.891 4.320 0.005 0.000 0.258 244 K C -2.771 173.792 176.600 -0.062 0.000 0.951 244 K CA -1.862 54.400 56.287 -0.041 0.000 0.844 244 K CB 1.673 34.157 32.500 -0.027 0.000 1.099 244 K HN 0.065 nan 8.250 nan 0.000 0.435 245 P HA -0.025 nan 4.420 nan 0.000 0.264 245 P C -0.158 177.105 177.300 -0.062 0.000 1.193 245 P CA 0.180 63.175 63.100 -0.175 0.000 0.763 245 P CB 1.187 32.583 31.700 -0.507 0.000 0.810 246 G N 2.479 111.294 108.800 0.025 0.000 2.598 246 G HA2 0.119 4.082 3.960 0.005 0.000 0.225 246 G HA3 0.119 4.082 3.960 0.005 0.000 0.225 246 G C -0.447 174.508 174.900 0.091 0.000 1.631 246 G CA 0.324 45.466 45.100 0.070 0.000 0.821 246 G HN 0.410 nan 8.290 nan 0.000 0.610 247 D N -1.151 119.323 120.400 0.122 0.000 2.857 247 D HA 0.402 5.045 4.640 0.005 0.000 0.227 247 D C -1.893 174.531 176.300 0.207 0.000 1.192 247 D CA -0.514 53.563 54.000 0.127 0.000 0.857 247 D CB 2.719 43.547 40.800 0.047 0.000 1.645 247 D HN 0.023 nan 8.370 nan 0.000 0.482 248 F N 3.758 123.748 119.950 0.067 0.000 2.361 248 F HA 0.437 4.967 4.527 0.005 0.000 0.364 248 F C -0.962 174.894 175.800 0.092 0.000 1.117 248 F CA -0.822 57.222 58.000 0.073 0.000 1.071 248 F CB 0.445 39.488 39.000 0.072 0.000 1.188 248 F HN 0.107 nan 8.300 nan 0.000 0.464 249 I N 6.128 126.328 120.570 -0.617 0.000 2.339 249 I HA 0.189 4.362 4.170 0.005 0.000 0.290 249 I C -0.073 175.596 176.117 -0.746 0.000 0.994 249 I CA -0.468 60.520 61.300 -0.519 0.000 1.191 249 I CB 1.072 38.879 38.000 -0.322 0.000 1.343 249 I HN 0.630 nan 8.210 nan 0.000 0.458 250 H N 5.067 123.761 119.070 -0.626 0.000 2.652 250 H HA 0.340 4.899 4.556 0.006 0.000 0.298 250 H C -0.704 174.486 175.328 -0.229 0.000 1.076 250 H CA -0.105 55.709 56.048 -0.390 0.000 1.360 250 H CB 0.841 30.605 29.762 0.003 0.000 1.421 250 H HN 0.537 nan 8.280 nan 0.000 0.464 251 T N 6.699 121.089 114.554 -0.274 0.000 2.786 251 T HA 0.290 4.643 4.350 0.005 0.000 0.283 251 T C -0.143 174.208 174.700 -0.581 0.000 0.992 251 T CA -0.620 61.263 62.100 -0.360 0.000 0.954 251 T CB 0.791 69.560 68.868 -0.166 0.000 0.934 251 T HN 0.426 nan 8.240 nan 0.000 0.440 252 L N 2.372 123.258 121.223 -0.562 0.000 2.322 252 L HA 0.611 4.954 4.340 0.005 0.000 0.279 252 L C 1.370 177.935 176.870 -0.509 0.000 1.036 252 L CA -0.392 54.121 54.840 -0.544 0.000 0.807 252 L CB 1.456 43.272 42.059 -0.406 0.000 1.226 252 L HN 0.815 nan 8.230 nan 0.000 0.433 253 G N 0.593 109.092 108.800 -0.502 0.000 2.542 253 G HA2 -0.094 3.869 3.960 0.005 0.000 0.211 253 G HA3 -0.094 3.869 3.960 0.005 0.000 0.211 253 G C 0.027 174.895 174.900 -0.054 0.000 1.702 253 G CA -0.041 44.886 45.100 -0.288 0.000 0.935 253 G HN 0.595 nan 8.290 nan 0.000 0.509 254 D N 1.867 122.380 120.400 0.187 0.000 2.422 254 D HA 0.454 5.098 4.640 0.005 0.000 0.227 254 D C -0.010 176.391 176.300 0.170 0.000 1.190 254 D CA -0.225 53.959 54.000 0.307 0.000 0.905 254 D CB 0.557 41.543 40.800 0.309 0.000 1.034 254 D HN 0.238 nan 8.370 nan 0.000 0.507 255 A N 5.285 128.139 122.820 0.058 0.000 2.320 255 A HA 0.487 4.810 4.320 0.005 0.000 0.287 255 A C -0.223 177.351 177.584 -0.016 0.000 1.181 255 A CA -0.408 51.590 52.037 -0.063 0.000 0.831 255 A CB 0.482 19.429 19.000 -0.089 0.000 1.102 255 A HN 0.748 nan 8.150 nan 0.000 0.513 256 H N 0.408 119.436 119.070 -0.069 0.000 3.012 256 H HA 0.626 5.186 4.556 0.006 0.000 0.367 256 H C -1.826 173.391 175.328 -0.186 0.000 1.211 256 H CA -0.950 55.008 56.048 -0.149 0.000 1.139 256 H CB 1.107 30.727 29.762 -0.237 0.000 1.838 256 H HN 0.426 nan 8.280 nan 0.000 0.550 257 I N 1.915 122.456 120.570 -0.048 0.000 2.441 257 I HA 0.165 4.338 4.170 0.005 0.000 0.295 257 I C -0.584 175.407 176.117 -0.209 0.000 0.994 257 I CA -0.839 60.421 61.300 -0.066 0.000 1.144 257 I CB 1.117 39.111 38.000 -0.009 0.000 1.314 257 I HN 0.394 nan 8.210 nan 0.000 0.445 258 Y N 5.421 125.699 120.300 -0.036 0.000 2.411 258 Y HA 0.107 4.659 4.550 0.003 0.000 0.333 258 Y C 1.233 177.052 175.900 -0.134 0.000 1.186 258 Y CA -0.034 57.958 58.100 -0.179 0.000 1.381 258 Y CB 0.658 38.779 38.460 -0.564 0.000 1.273 258 Y HN 0.481 nan 8.280 nan 0.000 0.546 259 L N 1.675 122.939 121.223 0.068 0.000 2.187 259 L HA -0.293 4.051 4.340 0.005 0.000 0.213 259 L C 1.443 178.348 176.870 0.058 0.000 1.100 259 L CA 1.027 55.894 54.840 0.045 0.000 0.765 259 L CB -0.450 41.631 42.059 0.037 0.000 0.904 259 L HN 0.694 nan 8.230 nan 0.000 0.437 260 N N -0.076 118.652 118.700 0.047 0.000 1.997 260 N HA -0.235 4.508 4.740 0.005 0.000 0.198 260 N C 1.647 177.261 175.510 0.174 0.000 1.063 260 N CA 1.818 54.901 53.050 0.055 0.000 0.860 260 N CB -1.055 37.415 38.487 -0.029 0.000 1.063 260 N HN 0.342 nan 8.380 nan 0.000 0.424 261 H N 0.140 119.301 119.070 0.151 0.000 2.557 261 H HA 0.026 4.586 4.556 0.006 0.000 0.287 261 H C 1.786 177.168 175.328 0.090 0.000 1.043 261 H CA 0.105 56.226 56.048 0.123 0.000 1.226 261 H CB -0.367 29.492 29.762 0.162 0.000 1.361 261 H HN 0.170 nan 8.280 nan 0.000 0.592 262 I N 1.238 121.913 120.570 0.175 0.000 2.058 262 I HA -0.243 3.930 4.170 0.005 0.000 0.235 262 I C 2.358 178.528 176.117 0.089 0.000 1.053 262 I CA 1.210 62.574 61.300 0.107 0.000 1.313 262 I CB -0.893 37.146 38.000 0.065 0.000 1.039 262 I HN 0.273 nan 8.210 nan 0.000 0.396 263 E N 0.221 120.468 120.200 0.078 0.000 2.070 263 E HA -0.217 4.136 4.350 0.005 0.000 0.197 263 E C -0.484 176.152 176.600 0.061 0.000 1.004 263 E CA 1.758 58.194 56.400 0.060 0.000 0.805 263 E CB -0.978 28.751 29.700 0.048 0.000 0.744 263 E HN 0.417 nan 8.360 nan 0.000 0.451 264 P HA -0.137 nan 4.420 nan 0.000 0.220 264 P C 1.411 178.752 177.300 0.070 0.000 1.148 264 P CA 1.071 64.209 63.100 0.064 0.000 0.803 264 P CB -0.047 31.691 31.700 0.064 0.000 0.782 265 L N -0.751 120.524 121.223 0.087 0.000 2.209 265 L HA -0.013 4.330 4.340 0.005 0.000 0.207 265 L C 2.521 179.433 176.870 0.070 0.000 1.094 265 L CA 1.052 55.947 54.840 0.090 0.000 0.790 265 L CB -0.505 41.620 42.059 0.109 0.000 0.932 265 L HN -0.100 nan 8.230 nan 0.000 0.447 266 K N 0.063 120.497 120.400 0.058 0.000 2.113 266 K HA -0.202 4.122 4.320 0.005 0.000 0.208 266 K C 2.010 178.633 176.600 0.039 0.000 1.047 266 K CA 1.202 57.515 56.287 0.043 0.000 0.928 266 K CB -0.087 32.435 32.500 0.037 0.000 0.716 266 K HN 0.157 nan 8.250 nan 0.000 0.446 267 I N 1.758 122.352 120.570 0.040 0.000 2.076 267 I HA -0.322 3.851 4.170 0.005 0.000 0.237 267 I C 2.718 178.860 176.117 0.042 0.000 1.059 267 I CA 1.634 62.955 61.300 0.035 0.000 1.317 267 I CB -1.470 36.549 38.000 0.030 0.000 1.037 267 I HN 0.346 nan 8.210 nan 0.000 0.398 268 Q N 0.682 120.519 119.800 0.061 0.000 2.291 268 Q HA -0.190 4.153 4.340 0.005 0.000 0.206 268 Q C 2.229 178.280 176.000 0.085 0.000 0.976 268 Q CA 1.071 56.924 55.803 0.082 0.000 0.875 268 Q CB -0.243 28.563 28.738 0.114 0.000 0.927 268 Q HN 0.472 nan 8.270 nan 0.000 0.450 269 L N 0.635 121.903 121.223 0.074 0.000 2.187 269 L HA -0.173 4.171 4.340 0.005 0.000 0.213 269 L C 1.609 178.503 176.870 0.040 0.000 1.100 269 L CA 1.482 56.359 54.840 0.061 0.000 0.765 269 L CB -0.293 41.795 42.059 0.048 0.000 0.904 269 L HN 0.464 nan 8.230 nan 0.000 0.437 270 Q N -0.170 119.646 119.800 0.027 0.000 2.403 270 Q HA 0.065 4.408 4.340 0.005 0.000 0.203 270 Q C 0.232 176.224 176.000 -0.013 0.000 0.932 270 Q CA 0.257 56.064 55.803 0.006 0.000 0.945 270 Q CB 0.132 28.869 28.738 -0.000 0.000 1.045 270 Q HN 0.470 nan 8.270 nan 0.000 0.511 271 R N 1.296 121.794 120.500 -0.004 0.000 2.265 271 R HA 0.206 4.550 4.340 0.005 0.000 0.319 271 R C 0.053 176.336 176.300 -0.028 0.000 1.006 271 R CA -0.315 55.755 56.100 -0.050 0.000 0.880 271 R CB 1.123 31.405 30.300 -0.028 0.000 1.077 271 R HN -0.030 nan 8.270 nan 0.000 0.454 272 E N 5.377 125.516 120.200 -0.102 0.000 2.194 272 E HA 0.207 4.560 4.350 0.005 0.000 0.284 272 E C -2.216 174.414 176.600 0.049 0.000 1.035 272 E CA -1.760 54.610 56.400 -0.050 0.000 0.836 272 E CB 1.491 31.151 29.700 -0.067 0.000 1.070 272 E HN 0.333 nan 8.360 nan 0.000 0.401 273 P HA 0.375 nan 4.420 nan 0.000 0.287 273 P C -0.745 176.512 177.300 -0.071 0.000 1.270 273 P CA -0.545 62.632 63.100 0.129 0.000 0.844 273 P CB 1.747 33.328 31.700 -0.197 0.000 1.068 274 R N 1.338 121.837 120.500 -0.001 0.000 2.875 274 R HA 0.606 4.949 4.340 0.005 0.000 0.251 274 R C -2.220 174.168 176.300 0.146 0.000 1.123 274 R CA -2.252 53.895 56.100 0.078 0.000 1.064 274 R CB -0.429 29.930 30.300 0.098 0.000 1.205 274 R HN 0.302 nan 8.270 nan 0.000 0.503 275 P HA -0.149 nan 4.420 nan 0.000 0.268 275 P C -0.664 176.725 177.300 0.149 0.000 1.189 275 P CA 0.633 63.753 63.100 0.034 0.000 0.771 275 P CB 0.298 32.019 31.700 0.035 0.000 0.822 276 F N 2.728 122.719 119.950 0.068 0.000 2.435 276 F HA 0.204 4.735 4.527 0.006 0.000 0.316 276 F C -1.112 174.752 175.800 0.107 0.000 1.220 276 F CA -1.937 56.115 58.000 0.088 0.000 1.241 276 F CB -1.204 37.816 39.000 0.034 0.000 1.234 276 F HN 0.302 nan 8.300 nan 0.000 0.569 277 P HA 0.130 nan 4.420 nan 0.000 0.312 277 P C -1.010 176.342 177.300 0.087 0.000 1.307 277 P CA -0.235 62.997 63.100 0.220 0.000 0.738 277 P CB 0.958 32.709 31.700 0.085 0.000 1.422 278 K N -1.276 119.082 120.400 -0.069 0.000 2.532 278 K HA 0.567 4.891 4.320 0.005 0.000 0.265 278 K C -1.833 174.597 176.600 -0.283 0.000 0.948 278 K CA -0.817 55.424 56.287 -0.078 0.000 0.842 278 K CB 1.679 34.169 32.500 -0.017 0.000 1.392 278 K HN 0.282 nan 8.250 nan 0.000 0.436 279 L N 2.733 123.751 121.223 -0.341 0.000 2.491 279 L HA 0.492 4.835 4.340 0.005 0.000 0.267 279 L C -1.545 175.141 176.870 -0.307 0.000 0.971 279 L CA -0.289 54.245 54.840 -0.510 0.000 0.857 279 L CB 1.552 43.016 42.059 -0.991 0.000 1.226 279 L HN 0.489 nan 8.230 nan 0.000 0.408 280 R N 4.557 124.958 120.500 -0.165 0.000 2.215 280 R HA 0.593 4.936 4.340 0.005 0.000 0.336 280 R C -0.629 175.620 176.300 -0.085 0.000 0.996 280 R CA -0.408 55.654 56.100 -0.063 0.000 0.847 280 R CB 0.474 30.745 30.300 -0.049 0.000 1.127 280 R HN 0.641 nan 8.270 nan 0.000 0.465 281 I N 4.407 124.935 120.570 -0.069 0.000 2.752 281 I HA -0.128 4.045 4.170 0.005 0.000 0.289 281 I C 1.089 177.133 176.117 -0.121 0.000 1.197 281 I CA 0.617 61.783 61.300 -0.223 0.000 1.432 281 I CB 0.449 38.401 38.000 -0.079 0.000 1.359 281 I HN 0.593 nan 8.210 nan 0.000 0.571 282 L N 5.419 126.528 121.223 -0.190 0.000 2.529 282 L HA 0.234 4.578 4.340 0.005 0.000 0.223 282 L C 1.332 178.166 176.870 -0.061 0.000 1.113 282 L CA 0.273 55.056 54.840 -0.096 0.000 0.861 282 L CB -0.306 41.699 42.059 -0.090 0.000 1.012 282 L HN 0.668 nan 8.230 nan 0.000 0.461 283 R N 0.370 120.826 120.500 -0.072 0.000 3.378 283 R HA 0.472 4.815 4.340 0.005 0.000 0.224 283 R C -0.917 175.404 176.300 0.035 0.000 1.689 283 R CA -0.730 55.348 56.100 -0.037 0.000 0.985 283 R CB 1.103 31.359 30.300 -0.073 0.000 1.957 283 R HN -0.225 nan 8.270 nan 0.000 0.541 284 K N 0.808 121.226 120.400 0.031 0.000 2.637 284 K HA 0.335 4.658 4.320 0.005 0.000 0.248 284 K C -1.805 174.847 176.600 0.085 0.000 0.971 284 K CA -0.584 55.786 56.287 0.139 0.000 0.858 284 K CB 2.466 35.005 32.500 0.065 0.000 1.170 284 K HN 0.255 nan 8.250 nan 0.000 0.443 285 V N 4.321 124.358 119.914 0.205 0.000 2.394 285 V HA 0.110 4.234 4.120 0.005 0.000 0.282 285 V C 1.036 177.078 176.094 -0.087 0.000 1.031 285 V CA -0.381 61.833 62.300 -0.144 0.000 0.881 285 V CB 1.281 32.724 31.823 -0.633 0.000 0.982 285 V HN 0.852 nan 8.190 nan 0.000 0.451 286 E N 4.068 124.196 120.200 -0.121 0.000 2.011 286 E HA -0.029 4.324 4.350 0.005 0.000 0.191 286 E C 0.748 177.304 176.600 -0.073 0.000 0.980 286 E CA 0.134 56.493 56.400 -0.068 0.000 0.814 286 E CB 0.170 29.838 29.700 -0.053 0.000 0.775 286 E HN 0.393 nan 8.360 nan 0.000 0.454 287 K N 0.486 120.825 120.400 -0.101 0.000 2.095 287 K HA 0.158 4.482 4.320 0.005 0.000 0.252 287 K C 0.631 177.163 176.600 -0.112 0.000 0.977 287 K CA -0.570 55.677 56.287 -0.067 0.000 0.900 287 K CB 1.310 33.794 32.500 -0.027 0.000 1.060 287 K HN 0.145 nan 8.250 nan 0.000 0.449 288 I N 1.576 122.174 120.570 0.046 0.000 2.248 288 I HA -0.274 3.899 4.170 0.005 0.000 0.248 288 I C 0.384 176.672 176.117 0.285 0.000 1.107 288 I CA 2.026 63.485 61.300 0.266 0.000 1.373 288 I CB -0.165 37.989 38.000 0.257 0.000 1.055 288 I HN 0.784 nan 8.210 nan 0.000 0.418 289 D N -0.003 120.472 120.400 0.125 0.000 2.371 289 D HA -0.110 4.533 4.640 0.005 0.000 0.221 289 D C 1.293 177.629 176.300 0.059 0.000 0.986 289 D CA 0.709 54.782 54.000 0.120 0.000 0.899 289 D CB -0.600 40.245 40.800 0.076 0.000 0.902 289 D HN 0.484 nan 8.370 nan 0.000 0.530 290 D N 0.021 120.378 120.400 -0.072 0.000 2.349 290 D HA -0.041 4.602 4.640 0.005 0.000 0.215 290 D C 0.435 176.628 176.300 -0.179 0.000 1.016 290 D CA -0.046 53.867 54.000 -0.145 0.000 0.870 290 D CB -0.126 40.549 40.800 -0.210 0.000 0.917 290 D HN 0.166 nan 8.370 nan 0.000 0.524 291 F N 1.534 121.506 119.950 0.036 0.000 2.626 291 F HA 0.091 4.621 4.527 0.005 0.000 0.354 291 F C 1.051 176.898 175.800 0.079 0.000 1.168 291 F CA 0.396 58.433 58.000 0.063 0.000 1.368 291 F CB 0.297 39.392 39.000 0.158 0.000 1.092 291 F HN -0.394 nan 8.300 nan 0.000 0.612 292 K N 0.141 120.728 120.400 0.312 0.000 2.523 292 K HA 0.586 4.909 4.320 0.005 0.000 0.257 292 K C 0.229 176.991 176.600 0.270 0.000 0.932 292 K CA -0.212 56.191 56.287 0.192 0.000 0.812 292 K CB 1.824 34.375 32.500 0.085 0.000 1.326 292 K HN 0.416 nan 8.250 nan 0.000 0.433 293 A N 1.918 124.846 122.820 0.181 0.000 1.908 293 A HA -0.181 4.143 4.320 0.005 0.000 0.218 293 A C 1.248 178.980 177.584 0.246 0.000 1.181 293 A CA 1.937 54.082 52.037 0.181 0.000 0.627 293 A CB -0.486 18.513 19.000 -0.001 0.000 0.818 293 A HN 0.865 nan 8.150 nan 0.000 0.445 294 E N 0.689 120.964 120.200 0.125 0.000 2.393 294 E HA -0.160 4.193 4.350 0.005 0.000 0.201 294 E C 0.710 177.334 176.600 0.039 0.000 1.025 294 E CA 1.180 57.624 56.400 0.073 0.000 0.856 294 E CB -0.195 29.527 29.700 0.038 0.000 0.771 294 E HN 0.595 nan 8.360 nan 0.000 0.526 295 D N -0.704 119.710 120.400 0.024 0.000 2.349 295 D HA -0.019 4.624 4.640 0.005 0.000 0.224 295 D C -0.497 175.446 176.300 -0.593 0.000 1.029 295 D CA 0.489 54.328 54.000 -0.269 0.000 0.879 295 D CB 0.119 40.646 40.800 -0.456 0.000 0.906 295 D HN 0.139 nan 8.370 nan 0.000 0.528 296 F N 1.142 121.088 119.950 -0.008 0.000 2.553 296 F HA 0.272 4.803 4.527 0.006 0.000 0.335 296 F C 0.238 176.015 175.800 -0.038 0.000 1.148 296 F CA -1.056 56.924 58.000 -0.032 0.000 0.963 296 F CB 1.404 40.406 39.000 0.004 0.000 1.217 296 F HN -0.435 nan 8.300 nan 0.000 0.441 297 Q N 3.222 123.039 119.800 0.029 0.000 2.278 297 Q HA 0.410 4.753 4.340 0.005 0.000 0.257 297 Q C -0.251 175.646 176.000 -0.171 0.000 0.928 297 Q CA -0.721 55.060 55.803 -0.036 0.000 0.932 297 Q CB 2.727 31.439 28.738 -0.043 0.000 1.221 297 Q HN 0.671 nan 8.270 nan 0.000 0.434 298 I N 1.791 122.185 120.570 -0.294 0.000 2.823 298 I HA 0.052 4.225 4.170 0.005 0.000 0.290 298 I C 0.492 176.441 176.117 -0.281 0.000 1.091 298 I CA 0.460 61.442 61.300 -0.530 0.000 1.365 298 I CB 0.737 38.220 38.000 -0.861 0.000 1.427 298 I HN 0.614 nan 8.210 nan 0.000 0.583 299 E N 2.577 122.649 120.200 -0.214 0.000 2.416 299 E HA 0.467 4.821 4.350 0.005 0.000 0.273 299 E C 0.042 176.662 176.600 0.034 0.000 0.935 299 E CA -0.735 55.629 56.400 -0.060 0.000 0.784 299 E CB 1.464 31.132 29.700 -0.054 0.000 1.301 299 E HN 0.756 nan 8.360 nan 0.000 0.454 300 G N 2.196 111.024 108.800 0.046 0.000 2.121 300 G HA2 -0.287 3.676 3.960 0.005 0.000 0.254 300 G HA3 -0.287 3.676 3.960 0.005 0.000 0.254 300 G C -0.380 174.594 174.900 0.124 0.000 0.763 300 G CA 1.038 46.179 45.100 0.068 0.000 1.006 300 G HN 0.369 nan 8.290 nan 0.000 0.415 301 Y N 1.574 121.851 120.300 -0.039 0.000 2.636 301 Y HA 0.220 4.773 4.550 0.005 0.000 0.334 301 Y C 0.463 176.349 175.900 -0.024 0.000 1.286 301 Y CA -1.976 56.097 58.100 -0.046 0.000 1.688 301 Y CB -0.362 38.035 38.460 -0.106 0.000 1.662 301 Y HN 0.283 nan 8.280 nan 0.000 0.465 302 N N 7.716 126.378 118.700 -0.064 0.000 2.399 302 N HA 0.125 4.868 4.740 0.005 0.000 0.259 302 N C -2.808 172.469 175.510 -0.389 0.000 1.160 302 N CA -1.034 51.889 53.050 -0.211 0.000 0.946 302 N CB 0.934 39.378 38.487 -0.071 0.000 1.156 302 N HN 0.359 nan 8.380 nan 0.000 0.489 303 P HA 0.220 nan 4.420 nan 0.000 0.297 303 P C -0.739 176.401 177.300 -0.266 0.000 1.342 303 P CA -0.298 62.507 63.100 -0.493 0.000 0.801 303 P CB 0.555 31.909 31.700 -0.577 0.000 0.920 304 H N 3.577 122.585 119.070 -0.104 0.000 2.417 304 H HA 0.545 5.104 4.556 0.005 0.000 0.325 304 H C -2.182 173.124 175.328 -0.036 0.000 1.549 304 H CA -2.319 53.694 56.048 -0.058 0.000 1.476 304 H CB -1.417 28.322 29.762 -0.039 0.000 1.732 304 H HN 0.166 nan 8.280 nan 0.000 0.695 305 P HA -0.001 nan 4.420 nan 0.000 0.310 305 P C 0.297 177.636 177.300 0.066 0.000 1.309 305 P CA 0.033 63.216 63.100 0.138 0.000 0.753 305 P CB -0.017 31.730 31.700 0.078 0.000 1.491 306 T N 0.000 114.576 114.554 0.037 0.000 3.816 306 T HA 0.000 4.353 4.350 0.005 0.000 0.228 306 T CA 0.000 62.119 62.100 0.031 0.000 1.349 306 T CB 0.000 68.877 68.868 0.015 0.000 0.612 306 T HN 0.000 nan 8.240 nan 0.000 0.658