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 3l6c_1_A DATA FIRST_RESID 2 DATA SEQUENCE DAQYDISFAD VEKAHLNIQD SVHLTPVLTS SILNQIAGRN LFFKCELFQK DATA SEQUENCE TGSFKIRGAL NAIRGLIPDT LEGKPKAVVT HSSGNHGQAL TYAAKLEGIP DATA SEQUENCE AYIVVPQTAP NCKKLAIQAY GASIVYSEPS DESRENVAQR IIQETEGILV DATA SEQUENCE HPNQEPAVIA GQGTIALEVL NQVPLVDALV VPVGGGGMVA GIAITIKTLK DATA SEQUENCE PSVKVYAAEP SNADDCYQSK LKGELTPNLH PPETIADGVK SSIGLNTWPI DATA SEQUENCE IRDLVDDVFT VTEDEIKYAT QLVWERMKLL IEPTAGVGLA AVLSQHFQTV DATA SEQUENCE SPEVKNICIV LSGGNVDLTS LS 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.222 176.300 -0.129 0.000 2.045 2 D CA 0.000 53.953 54.000 -0.078 0.000 0.868 2 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 3 A N 0.821 123.553 122.820 -0.148 0.000 2.019 3 A HA -0.072 4.289 4.320 0.067 0.000 0.219 3 A C 1.332 178.673 177.584 -0.406 0.000 1.164 3 A CA 0.822 52.721 52.037 -0.230 0.000 0.644 3 A CB -0.516 18.383 19.000 -0.168 0.000 0.805 3 A HN 0.317 nan 8.150 nan 0.000 0.449 4 Q N -0.181 119.448 119.800 -0.286 0.000 2.330 4 Q HA 0.153 4.533 4.340 0.067 0.000 0.279 4 Q C -0.866 174.931 176.000 -0.338 0.000 1.024 4 Q CA 0.155 55.787 55.803 -0.285 0.000 0.900 4 Q CB 0.292 28.965 28.738 -0.109 0.000 1.221 4 Q HN 0.591 nan 8.270 nan 0.000 0.396 5 Y N 0.729 121.016 120.300 -0.022 0.000 2.240 5 Y HA -0.058 4.530 4.550 0.064 0.000 0.341 5 Y C 1.376 177.270 175.900 -0.011 0.000 1.326 5 Y CA -0.398 57.687 58.100 -0.025 0.000 1.569 5 Y CB 0.372 38.814 38.460 -0.030 0.000 1.426 5 Y HN 0.572 nan 8.280 nan 0.000 0.587 6 D N 0.485 120.990 120.400 0.175 0.000 2.378 6 D HA 0.058 4.739 4.640 0.067 0.000 0.227 6 D C -0.056 176.291 176.300 0.079 0.000 1.012 6 D CA 0.939 54.993 54.000 0.090 0.000 0.905 6 D CB -0.265 40.575 40.800 0.067 0.000 0.895 6 D HN 0.476 nan 8.370 nan 0.000 0.532 7 I N -3.524 117.110 120.570 0.107 0.000 3.102 7 I HA 0.465 4.676 4.170 0.067 0.000 0.310 7 I C -0.512 175.671 176.117 0.111 0.000 1.246 7 I CA -0.965 60.383 61.300 0.081 0.000 0.979 7 I CB 2.307 40.342 38.000 0.059 0.000 1.267 7 I HN -0.243 nan 8.210 nan 0.000 0.451 8 S N 2.314 118.067 115.700 0.088 0.000 2.745 8 S HA 0.530 5.040 4.470 0.067 0.000 0.306 8 S C 0.363 175.038 174.600 0.126 0.000 1.137 8 S CA -0.526 57.746 58.200 0.120 0.000 0.900 8 S CB 1.360 64.620 63.200 0.100 0.000 1.176 8 S HN 0.841 nan 8.310 nan 0.000 0.520 9 F N 1.612 121.570 119.950 0.014 0.000 2.171 9 F HA 0.130 4.666 4.527 0.015 0.000 0.300 9 F C 2.424 178.225 175.800 0.002 0.000 1.090 9 F CA 1.547 59.546 58.000 -0.002 0.000 1.293 9 F CB -0.996 37.999 39.000 -0.009 0.000 1.013 9 F HN 0.755 nan 8.300 nan 0.000 0.486 10 A N 0.251 122.984 122.820 -0.145 0.000 1.948 10 A HA -0.244 4.117 4.320 0.067 0.000 0.220 10 A C 2.000 179.469 177.584 -0.192 0.000 1.177 10 A CA 2.134 54.048 52.037 -0.205 0.000 0.636 10 A CB -1.037 17.928 19.000 -0.060 0.000 0.815 10 A HN 0.465 nan 8.150 nan 0.000 0.449 11 D N -0.357 119.976 120.400 -0.110 0.000 2.144 11 D HA -0.090 4.590 4.640 0.067 0.000 0.199 11 D C 2.057 178.297 176.300 -0.100 0.000 0.984 11 D CA 1.416 55.373 54.000 -0.073 0.000 0.834 11 D CB -0.384 40.404 40.800 -0.019 0.000 0.955 11 D HN 0.285 nan 8.370 nan 0.000 0.465 12 V N 1.107 120.922 119.914 -0.164 0.000 2.283 12 V HA -0.187 3.974 4.120 0.067 0.000 0.243 12 V C 2.347 178.295 176.094 -0.244 0.000 1.039 12 V CA 1.457 63.655 62.300 -0.170 0.000 1.016 12 V CB -0.475 31.276 31.823 -0.119 0.000 0.650 12 V HN 0.129 nan 8.190 nan 0.000 0.449 13 E N -0.068 119.846 120.200 -0.477 0.000 2.130 13 E HA -0.262 4.128 4.350 0.067 0.000 0.196 13 E C 2.305 178.837 176.600 -0.114 0.000 0.998 13 E CA 1.348 57.556 56.400 -0.321 0.000 0.806 13 E CB -0.103 29.330 29.700 -0.445 0.000 0.738 13 E HN 0.537 nan 8.360 nan 0.000 0.459 14 K N -0.017 120.315 120.400 -0.114 0.000 2.062 14 K HA -0.046 4.314 4.320 0.067 0.000 0.205 14 K C 2.185 178.781 176.600 -0.007 0.000 1.051 14 K CA 0.788 57.047 56.287 -0.047 0.000 0.941 14 K CB -0.054 32.417 32.500 -0.048 0.000 0.719 14 K HN 0.034 nan 8.250 nan 0.000 0.440 15 A N 1.192 124.010 122.820 -0.003 0.000 1.917 15 A HA -0.254 4.107 4.320 0.067 0.000 0.219 15 A C 1.902 179.544 177.584 0.098 0.000 1.182 15 A CA 1.848 53.908 52.037 0.038 0.000 0.633 15 A CB -0.819 18.203 19.000 0.037 0.000 0.819 15 A HN 0.295 nan 8.150 nan 0.000 0.448 16 H N -0.544 118.507 119.070 -0.032 0.000 2.319 16 H HA -0.091 4.496 4.556 0.052 0.000 0.299 16 H C 1.778 177.101 175.328 -0.008 0.000 1.092 16 H CA 1.789 57.830 56.048 -0.013 0.000 1.302 16 H CB -0.210 29.540 29.762 -0.020 0.000 1.373 16 H HN 0.308 nan 8.280 nan 0.000 0.497 17 L N 0.415 121.668 121.223 0.051 0.000 2.046 17 L HA -0.147 4.234 4.340 0.067 0.000 0.208 17 L C 2.037 178.900 176.870 -0.013 0.000 1.077 17 L CA 1.463 56.297 54.840 -0.010 0.000 0.747 17 L CB -1.269 40.789 42.059 -0.002 0.000 0.896 17 L HN 0.280 nan 8.230 nan 0.000 0.432 18 N N -0.334 118.370 118.700 0.006 0.000 2.205 18 N HA -0.144 4.637 4.740 0.067 0.000 0.186 18 N C 1.661 177.172 175.510 0.002 0.000 1.015 18 N CA 1.533 54.586 53.050 0.004 0.000 0.862 18 N CB 0.031 38.526 38.487 0.013 0.000 0.986 18 N HN 0.618 nan 8.380 nan 0.000 0.429 19 I N -2.754 117.819 120.570 0.005 0.000 4.456 19 I HA 0.107 4.318 4.170 0.067 0.000 0.329 19 I C 1.633 177.739 176.117 -0.019 0.000 1.313 19 I CA -0.119 61.186 61.300 0.007 0.000 1.205 19 I CB -0.155 37.870 38.000 0.042 0.000 1.179 19 I HN -0.029 nan 8.210 nan 0.000 0.419 20 Q N 1.436 121.192 119.800 -0.073 0.000 2.226 20 Q HA -0.188 4.192 4.340 0.067 0.000 0.204 20 Q C 0.744 176.709 176.000 -0.058 0.000 0.975 20 Q CA 1.897 57.622 55.803 -0.131 0.000 0.866 20 Q CB -0.500 28.072 28.738 -0.276 0.000 0.915 20 Q HN 0.466 nan 8.270 nan 0.000 0.440 21 D N 0.448 120.826 120.400 -0.035 0.000 2.347 21 D HA 0.006 4.687 4.640 0.067 0.000 0.215 21 D C 0.888 177.195 176.300 0.011 0.000 0.976 21 D CA 0.840 54.834 54.000 -0.010 0.000 0.884 21 D CB 0.393 41.187 40.800 -0.011 0.000 0.915 21 D HN 0.295 nan 8.370 nan 0.000 0.526 22 S N -0.538 115.167 115.700 0.008 0.000 2.559 22 S HA 0.098 4.609 4.470 0.067 0.000 0.226 22 S C 0.752 175.342 174.600 -0.017 0.000 1.030 22 S CA -0.421 57.791 58.200 0.020 0.000 0.956 22 S CB 1.319 64.533 63.200 0.024 0.000 0.900 22 S HN 0.146 nan 8.310 nan 0.000 0.510 23 V N 0.528 120.426 119.914 -0.026 0.000 2.732 23 V HA 0.602 4.762 4.120 0.067 0.000 0.310 23 V C -0.728 175.358 176.094 -0.014 0.000 1.053 23 V CA -1.107 61.143 62.300 -0.085 0.000 0.957 23 V CB 0.610 32.427 31.823 -0.011 0.000 1.018 23 V HN 0.323 nan 8.190 nan 0.000 0.452 24 H N 2.842 121.954 119.070 0.069 0.000 2.652 24 H HA 0.425 5.021 4.556 0.066 0.000 0.349 24 H C -0.165 175.219 175.328 0.093 0.000 1.099 24 H CA -0.639 55.455 56.048 0.076 0.000 1.417 24 H CB 1.494 31.310 29.762 0.091 0.000 1.457 24 H HN 0.659 nan 8.280 nan 0.000 0.568 25 L N 4.206 125.559 121.223 0.217 0.000 2.401 25 L HA 0.100 4.480 4.340 0.067 0.000 0.283 25 L C 0.263 177.240 176.870 0.179 0.000 1.151 25 L CA -0.313 54.627 54.840 0.168 0.000 0.942 25 L CB -0.843 41.287 42.059 0.119 0.000 1.283 25 L HN 0.707 nan 8.230 nan 0.000 0.442 26 T N 3.815 118.490 114.554 0.202 0.000 2.918 26 T HA 0.458 4.848 4.350 0.067 0.000 0.302 26 T C -2.323 172.488 174.700 0.186 0.000 1.045 26 T CA -1.408 60.826 62.100 0.224 0.000 1.114 26 T CB 0.393 69.395 68.868 0.223 0.000 0.965 26 T HN 0.435 nan 8.240 nan 0.000 0.540 27 P HA 0.306 nan 4.420 nan 0.000 0.272 27 P C -0.837 176.560 177.300 0.161 0.000 1.240 27 P CA -0.620 62.595 63.100 0.191 0.000 0.791 27 P CB 0.413 32.260 31.700 0.245 0.000 0.978 28 V N 2.273 122.281 119.914 0.156 0.000 2.325 28 V HA 0.290 4.450 4.120 0.067 0.000 0.280 28 V C 0.281 176.507 176.094 0.220 0.000 1.016 28 V CA -0.335 62.070 62.300 0.175 0.000 0.818 28 V CB 0.551 32.464 31.823 0.151 0.000 1.019 28 V HN 0.343 nan 8.190 nan 0.000 0.434 29 L N 4.365 125.730 121.223 0.236 0.000 2.344 29 L HA 0.806 5.186 4.340 0.067 0.000 0.272 29 L C 0.569 177.607 176.870 0.280 0.000 1.035 29 L CA -0.320 54.654 54.840 0.223 0.000 0.807 29 L CB 2.339 44.507 42.059 0.182 0.000 1.237 29 L HN 0.725 nan 8.230 nan 0.000 0.442 30 T N -2.048 112.618 114.554 0.186 0.000 2.907 30 T HA 0.585 4.975 4.350 0.067 0.000 0.290 30 T C -0.583 174.174 174.700 0.095 0.000 1.066 30 T CA -0.826 61.355 62.100 0.135 0.000 1.012 30 T CB 1.937 70.775 68.868 -0.049 0.000 1.184 30 T HN 0.433 nan 8.240 nan 0.000 0.522 31 S N -0.041 115.707 115.700 0.081 0.000 2.750 31 S HA 0.415 4.925 4.470 0.067 0.000 0.276 31 S C 1.100 175.704 174.600 0.007 0.000 1.165 31 S CA -0.153 58.061 58.200 0.023 0.000 1.047 31 S CB 0.952 64.142 63.200 -0.015 0.000 1.056 31 S HN 0.974 nan 8.310 nan 0.000 0.481 32 S N 5.044 120.739 115.700 -0.008 0.000 2.419 32 S HA -0.075 4.435 4.470 0.067 0.000 0.233 32 S C 1.763 176.356 174.600 -0.012 0.000 1.016 32 S CA 0.558 58.748 58.200 -0.016 0.000 0.974 32 S CB -0.354 62.840 63.200 -0.010 0.000 0.786 32 S HN 0.792 nan 8.310 nan 0.000 0.492 33 I N 0.639 121.203 120.570 -0.010 0.000 2.406 33 I HA -0.013 4.197 4.170 0.067 0.000 0.249 33 I C 1.674 177.787 176.117 -0.007 0.000 1.122 33 I CA 1.045 62.339 61.300 -0.009 0.000 1.431 33 I CB -0.495 37.497 38.000 -0.013 0.000 1.087 33 I HN 0.240 nan 8.210 nan 0.000 0.424 34 L N 1.533 122.755 121.223 -0.003 0.000 2.093 34 L HA -0.121 4.259 4.340 0.067 0.000 0.208 34 L C 2.184 179.064 176.870 0.018 0.000 1.085 34 L CA 1.393 56.245 54.840 0.020 0.000 0.755 34 L CB -1.584 40.515 42.059 0.067 0.000 0.904 34 L HN 0.248 nan 8.230 nan 0.000 0.435 35 N N -0.658 118.040 118.700 -0.004 0.000 2.166 35 N HA -0.222 4.559 4.740 0.067 0.000 0.186 35 N C 1.784 177.279 175.510 -0.023 0.000 1.019 35 N CA 1.023 54.049 53.050 -0.041 0.000 0.856 35 N CB -0.233 38.212 38.487 -0.069 0.000 0.993 35 N HN 0.486 nan 8.380 nan 0.000 0.426 36 Q N 0.638 120.431 119.800 -0.012 0.000 1.993 36 Q HA -0.069 4.311 4.340 0.067 0.000 0.202 36 Q C 1.980 177.982 176.000 0.003 0.000 0.984 36 Q CA 1.336 57.137 55.803 -0.004 0.000 0.837 36 Q CB -0.189 28.549 28.738 -0.001 0.000 0.902 36 Q HN 0.333 nan 8.270 nan 0.000 0.423 37 I N 0.707 121.282 120.570 0.008 0.000 2.264 37 I HA -0.286 3.925 4.170 0.067 0.000 0.248 37 I C 2.317 178.440 176.117 0.010 0.000 1.111 37 I CA 1.224 62.536 61.300 0.019 0.000 1.382 37 I CB -0.319 37.701 38.000 0.034 0.000 1.060 37 I HN 0.332 nan 8.210 nan 0.000 0.418 38 A N -0.058 122.760 122.820 -0.004 0.000 2.081 38 A HA 0.255 4.615 4.320 0.067 0.000 0.214 38 A C 1.959 179.539 177.584 -0.007 0.000 1.158 38 A CA 0.861 52.886 52.037 -0.021 0.000 0.724 38 A CB -0.507 18.458 19.000 -0.059 0.000 0.826 38 A HN 0.545 nan 8.150 nan 0.000 0.463 39 G N -0.808 107.990 108.800 -0.004 0.000 2.160 39 G HA2 -0.242 3.759 3.960 0.067 0.000 0.251 39 G HA3 -0.242 3.759 3.960 0.067 0.000 0.251 39 G C 0.157 175.063 174.900 0.010 0.000 1.008 39 G CA 0.596 45.699 45.100 0.006 0.000 0.724 39 G HN 0.641 nan 8.290 nan 0.000 0.514 40 R N -0.997 119.498 120.500 -0.009 0.000 2.817 40 R HA 0.376 4.756 4.340 0.067 0.000 0.268 40 R C -0.972 175.293 176.300 -0.058 0.000 1.027 40 R CA -1.097 55.000 56.100 -0.005 0.000 0.928 40 R CB 0.625 30.935 30.300 0.016 0.000 1.228 40 R HN 0.107 nan 8.270 nan 0.000 0.469 41 N N 1.985 120.649 118.700 -0.059 0.000 2.437 41 N HA 0.278 5.058 4.740 0.067 0.000 0.243 41 N C -0.415 174.876 175.510 -0.364 0.000 1.041 41 N CA -0.102 52.835 53.050 -0.189 0.000 0.940 41 N CB 0.896 39.340 38.487 -0.072 0.000 1.133 41 N HN 0.296 nan 8.380 nan 0.000 0.506 42 L N 2.061 122.963 121.223 -0.534 0.000 2.334 42 L HA 0.576 4.956 4.340 0.067 0.000 0.275 42 L C -0.514 175.776 176.870 -0.968 0.000 1.036 42 L CA -0.705 53.752 54.840 -0.637 0.000 0.807 42 L CB 0.694 42.387 42.059 -0.609 0.000 1.231 42 L HN 0.265 nan 8.230 nan 0.000 0.438 43 F N 1.650 121.288 119.950 -0.520 0.000 2.539 43 F HA 0.427 4.998 4.527 0.072 0.000 0.328 43 F C -0.566 174.978 175.800 -0.427 0.000 1.148 43 F CA -0.336 57.480 58.000 -0.306 0.000 0.940 43 F CB 1.367 40.275 39.000 -0.152 0.000 1.194 43 F HN 0.125 nan 8.300 nan 0.000 0.438 44 F N 2.804 122.801 119.950 0.078 0.000 2.334 44 F HA 0.384 4.951 4.527 0.068 0.000 0.367 44 F C 0.310 176.115 175.800 0.009 0.000 1.115 44 F CA -1.040 56.964 58.000 0.006 0.000 1.116 44 F CB 1.150 40.122 39.000 -0.047 0.000 1.230 44 F HN 0.181 nan 8.300 nan 0.000 0.484 45 K N 3.237 123.708 120.400 0.119 0.000 2.349 45 K HA 0.253 4.614 4.320 0.067 0.000 0.289 45 K C -0.889 175.727 176.600 0.026 0.000 1.064 45 K CA -0.122 56.206 56.287 0.069 0.000 0.947 45 K CB 0.140 32.659 32.500 0.031 0.000 1.007 45 K HN 0.670 nan 8.250 nan 0.000 0.478 46 C N 6.275 125.560 119.300 -0.025 0.000 2.484 46 C HA 0.216 4.717 4.460 0.067 0.000 0.494 46 C C 0.913 175.798 174.990 -0.174 0.000 1.052 46 C CA -0.679 58.191 59.018 -0.246 0.000 1.307 46 C CB -1.107 26.298 27.740 -0.559 0.000 1.464 46 C HN 0.811 nan 8.230 nan 0.000 0.564 47 E N 1.461 121.638 120.200 -0.040 0.000 2.427 47 E HA -0.079 4.312 4.350 0.067 0.000 0.196 47 E C 2.038 178.693 176.600 0.091 0.000 1.028 47 E CA 0.512 56.962 56.400 0.083 0.000 0.864 47 E CB 0.107 29.907 29.700 0.166 0.000 0.813 47 E HN 0.735 nan 8.360 nan 0.000 0.514 48 L N -1.747 119.467 121.223 -0.014 0.000 2.265 48 L HA -0.057 4.323 4.340 0.067 0.000 0.215 48 L C 1.616 178.605 176.870 0.197 0.000 1.117 48 L CA 1.352 56.215 54.840 0.039 0.000 0.782 48 L CB -1.785 40.260 42.059 -0.023 0.000 0.914 48 L HN -0.108 nan 8.230 nan 0.000 0.441 49 F N 0.162 120.181 119.950 0.115 0.000 2.811 49 F HA 0.247 4.814 4.527 0.066 0.000 0.301 49 F C 1.599 177.520 175.800 0.202 0.000 1.151 49 F CA -0.904 57.170 58.000 0.122 0.000 1.412 49 F CB -1.096 37.963 39.000 0.098 0.000 1.113 49 F HN 0.246 nan 8.300 nan 0.000 0.579 50 Q N 1.415 121.404 119.800 0.315 0.000 2.417 50 Q HA 0.126 4.507 4.340 0.067 0.000 0.241 50 Q C 0.015 176.069 176.000 0.089 0.000 1.008 50 Q CA -0.069 55.861 55.803 0.211 0.000 0.901 50 Q CB 0.559 29.378 28.738 0.134 0.000 1.259 50 Q HN 0.147 nan 8.270 nan 0.000 0.489 51 K N 1.183 121.494 120.400 -0.148 0.000 2.448 51 K HA 0.008 4.369 4.320 0.067 0.000 0.278 51 K C 0.228 176.689 176.600 -0.232 0.000 1.009 51 K CA 1.085 57.221 56.287 -0.252 0.000 0.995 51 K CB 0.094 32.316 32.500 -0.464 0.000 0.917 51 K HN 1.005 nan 8.250 nan 0.000 0.481 52 T N -0.792 113.636 114.554 -0.208 0.000 6.974 52 T HA -0.218 4.172 4.350 0.067 0.000 0.287 52 T C 0.910 175.615 174.700 0.008 0.000 2.146 52 T CA 1.445 63.487 62.100 -0.096 0.000 3.451 52 T CB -2.200 66.522 68.868 -0.244 0.000 1.630 52 T HN 1.322 nan 8.240 nan 0.000 1.173 53 G N -0.514 108.303 108.800 0.029 0.000 2.141 53 G HA2 0.182 4.183 3.960 0.067 0.000 0.242 53 G HA3 0.182 4.183 3.960 0.067 0.000 0.242 53 G C 0.405 175.344 174.900 0.066 0.000 0.982 53 G CA 1.033 46.177 45.100 0.074 0.000 0.662 53 G HN 2.675 nan 8.290 nan 0.000 0.527 54 S N -1.424 114.293 115.700 0.028 0.000 2.615 54 S HA 0.656 5.166 4.470 0.067 0.000 0.269 54 S C 0.702 175.310 174.600 0.013 0.000 1.161 54 S CA 0.027 58.245 58.200 0.031 0.000 0.817 54 S CB 0.390 63.548 63.200 -0.070 0.000 1.131 54 S HN 1.370 nan 8.310 nan 0.000 0.467 55 F N 0.747 120.723 119.950 0.044 0.000 2.546 55 F HA 0.332 4.899 4.527 0.066 0.000 0.298 55 F C 1.747 177.577 175.800 0.049 0.000 1.120 55 F CA 0.409 58.436 58.000 0.045 0.000 1.456 55 F CB -0.428 38.601 39.000 0.049 0.000 1.088 55 F HN 0.408 nan 8.300 nan 0.000 0.572 56 K N 0.921 120.912 120.400 -0.681 0.000 2.360 56 K HA -0.130 4.230 4.320 0.067 0.000 0.201 56 K C 1.929 178.449 176.600 -0.132 0.000 1.046 56 K CA 0.813 56.805 56.287 -0.492 0.000 0.945 56 K CB -0.613 31.622 32.500 -0.441 0.000 0.750 56 K HN 0.412 nan 8.250 nan 0.000 0.464 57 I N 1.798 122.306 120.570 -0.103 0.000 2.361 57 I HA -0.232 3.979 4.170 0.067 0.000 0.251 57 I C 1.995 178.119 176.117 0.011 0.000 1.133 57 I CA 1.183 62.449 61.300 -0.056 0.000 1.413 57 I CB -0.085 37.863 38.000 -0.087 0.000 1.073 57 I HN 0.038 nan 8.210 nan 0.000 0.424 58 R N 0.028 120.566 120.500 0.064 0.000 2.075 58 R HA -0.092 4.288 4.340 0.067 0.000 0.230 58 R C 2.372 178.733 176.300 0.101 0.000 1.140 58 R CA 1.541 57.704 56.100 0.104 0.000 0.928 58 R CB -1.427 28.973 30.300 0.167 0.000 0.834 58 R HN 0.476 nan 8.270 nan 0.000 0.429 59 G N 0.873 109.752 108.800 0.131 0.000 2.476 59 G HA2 -0.319 3.681 3.960 0.067 0.000 0.218 59 G HA3 -0.319 3.681 3.960 0.067 0.000 0.218 59 G C 1.596 176.562 174.900 0.109 0.000 1.164 59 G CA 1.049 46.224 45.100 0.126 0.000 0.768 59 G HN 0.452 nan 8.290 nan 0.000 0.560 60 A N 0.080 122.953 122.820 0.089 0.000 1.902 60 A HA 0.095 4.455 4.320 0.067 0.000 0.217 60 A C 2.357 179.945 177.584 0.006 0.000 1.181 60 A CA 1.639 53.695 52.037 0.032 0.000 0.623 60 A CB -0.438 18.491 19.000 -0.118 0.000 0.818 60 A HN 0.370 nan 8.150 nan 0.000 0.443 61 L N 0.485 121.713 121.223 0.009 0.000 2.093 61 L HA -0.121 4.259 4.340 0.067 0.000 0.208 61 L C 2.015 178.894 176.870 0.016 0.000 1.085 61 L CA 2.296 57.139 54.840 0.005 0.000 0.755 61 L CB -1.115 40.953 42.059 0.014 0.000 0.904 61 L HN 0.540 nan 8.230 nan 0.000 0.435 62 N N -0.468 118.254 118.700 0.035 0.000 2.084 62 N HA -0.152 4.628 4.740 0.067 0.000 0.190 62 N C 1.812 177.341 175.510 0.031 0.000 1.030 62 N CA 1.627 54.699 53.050 0.036 0.000 0.849 62 N CB -0.155 38.362 38.487 0.050 0.000 1.012 62 N HN 0.393 nan 8.380 nan 0.000 0.423 63 A N 0.884 123.729 122.820 0.042 0.000 1.858 63 A HA -0.089 4.271 4.320 0.067 0.000 0.216 63 A C 2.145 179.743 177.584 0.023 0.000 1.190 63 A CA 1.160 53.222 52.037 0.041 0.000 0.617 63 A CB -0.780 18.260 19.000 0.066 0.000 0.827 63 A HN 0.317 nan 8.150 nan 0.000 0.443 64 I N 0.050 120.627 120.570 0.011 0.000 2.087 64 I HA -0.297 3.914 4.170 0.067 0.000 0.240 64 I C 2.593 178.706 176.117 -0.007 0.000 1.054 64 I CA 1.934 63.230 61.300 -0.007 0.000 1.311 64 I CB -1.357 36.624 38.000 -0.031 0.000 1.024 64 I HN 0.383 nan 8.210 nan 0.000 0.402 65 R N 0.066 120.562 120.500 -0.007 0.000 2.127 65 R HA -0.139 4.241 4.340 0.067 0.000 0.238 65 R C 2.259 178.559 176.300 -0.001 0.000 1.134 65 R CA 1.319 57.415 56.100 -0.007 0.000 0.975 65 R CB -0.697 29.600 30.300 -0.005 0.000 0.865 65 R HN 0.515 nan 8.270 nan 0.000 0.447 66 G N 0.404 109.208 108.800 0.006 0.000 2.509 66 G HA2 -0.148 3.853 3.960 0.067 0.000 0.218 66 G HA3 -0.148 3.853 3.960 0.067 0.000 0.218 66 G C 1.289 176.193 174.900 0.007 0.000 1.124 66 G CA 0.187 45.291 45.100 0.008 0.000 0.776 66 G HN 0.167 nan 8.290 nan 0.000 0.547 67 L N -0.052 121.174 121.223 0.006 0.000 2.529 67 L HA 0.380 4.760 4.340 0.067 0.000 0.223 67 L C 0.438 177.309 176.870 0.001 0.000 1.113 67 L CA -0.043 54.801 54.840 0.006 0.000 0.861 67 L CB 0.213 42.276 42.059 0.008 0.000 1.012 67 L HN 0.091 nan 8.230 nan 0.000 0.461 68 I N 1.075 121.643 120.570 -0.003 0.000 2.315 68 I HA 0.219 4.430 4.170 0.067 0.000 0.291 68 I C -1.869 174.245 176.117 -0.004 0.000 1.006 68 I CA -1.773 59.524 61.300 -0.006 0.000 1.265 68 I CB 1.159 39.153 38.000 -0.011 0.000 1.387 68 I HN -0.110 nan 8.210 nan 0.000 0.475 69 P HA 0.224 nan 4.420 nan 0.000 0.307 69 P C 0.011 177.309 177.300 -0.004 0.000 1.306 69 P CA -0.342 62.756 63.100 -0.003 0.000 0.742 69 P CB 0.783 32.482 31.700 -0.002 0.000 1.349 70 D N -1.700 118.698 120.400 -0.004 0.000 2.234 70 D HA -0.024 4.656 4.640 0.067 0.000 0.205 70 D C 0.958 177.255 176.300 -0.005 0.000 0.962 70 D CA 1.237 55.234 54.000 -0.004 0.000 0.855 70 D CB -0.187 40.611 40.800 -0.003 0.000 0.951 70 D HN 0.495 nan 8.370 nan 0.000 0.500 71 T N -2.402 112.150 114.554 -0.004 0.000 2.927 71 T HA 0.272 4.663 4.350 0.067 0.000 0.286 71 T C 0.941 175.638 174.700 -0.005 0.000 1.040 71 T CA -0.767 61.331 62.100 -0.004 0.000 1.010 71 T CB 1.495 70.361 68.868 -0.003 0.000 1.177 71 T HN -0.223 nan 8.240 nan 0.000 0.546 72 L N 0.591 121.811 121.223 -0.005 0.000 2.275 72 L HA 0.222 4.603 4.340 0.067 0.000 0.215 72 L C 1.213 178.081 176.870 -0.004 0.000 1.119 72 L CA 1.346 56.183 54.840 -0.005 0.000 0.790 72 L CB -1.030 41.026 42.059 -0.006 0.000 0.919 72 L HN 0.908 nan 8.230 nan 0.000 0.443 73 E N -0.889 119.310 120.200 -0.003 0.000 2.366 73 E HA 0.312 4.703 4.350 0.067 0.000 0.266 73 E C 1.065 177.665 176.600 -0.001 0.000 1.015 73 E CA 0.632 57.031 56.400 -0.001 0.000 0.906 73 E CB 0.010 29.709 29.700 -0.001 0.000 0.979 73 E HN 0.395 nan 8.360 nan 0.000 0.443 74 G N 4.165 112.965 108.800 -0.000 0.000 2.175 74 G HA2 -0.329 3.671 3.960 0.067 0.000 0.244 74 G HA3 -0.329 3.671 3.960 0.067 0.000 0.244 74 G C 0.281 175.181 174.900 0.001 0.000 0.982 74 G CA 0.334 45.434 45.100 0.001 0.000 0.641 74 G HN 0.606 nan 8.290 nan 0.000 0.527 75 K N 1.479 121.879 120.400 -0.000 0.000 2.448 75 K HA 0.388 4.749 4.320 0.067 0.000 0.278 75 K C -1.836 174.766 176.600 0.002 0.000 1.009 75 K CA -1.136 55.151 56.287 -0.001 0.000 0.995 75 K CB 0.382 32.880 32.500 -0.004 0.000 0.917 75 K HN 0.048 nan 8.250 nan 0.000 0.481 76 P HA -0.037 nan 4.420 nan 0.000 0.264 76 P C -0.094 177.215 177.300 0.015 0.000 1.183 76 P CA 0.063 63.169 63.100 0.010 0.000 0.763 76 P CB 0.615 32.322 31.700 0.012 0.000 0.807 77 K N 1.317 121.728 120.400 0.019 0.000 2.097 77 K HA 0.108 4.469 4.320 0.067 0.000 0.205 77 K C 0.669 177.303 176.600 0.058 0.000 1.050 77 K CA 1.112 57.417 56.287 0.029 0.000 0.938 77 K CB 0.087 32.599 32.500 0.020 0.000 0.718 77 K HN 0.619 nan 8.250 nan 0.000 0.442 78 A N 0.254 123.113 122.820 0.065 0.000 2.608 78 A HA 0.454 4.815 4.320 0.067 0.000 0.292 78 A C -1.165 176.474 177.584 0.093 0.000 1.066 78 A CA -0.840 51.272 52.037 0.126 0.000 0.676 78 A CB 1.376 20.505 19.000 0.214 0.000 1.277 78 A HN -0.057 nan 8.150 nan 0.000 0.413 79 V N -0.901 119.079 119.914 0.110 0.000 2.628 79 V HA 0.937 5.098 4.120 0.067 0.000 0.306 79 V C -0.604 175.557 176.094 0.111 0.000 1.045 79 V CA -0.754 61.590 62.300 0.073 0.000 0.905 79 V CB 1.268 33.106 31.823 0.026 0.000 0.997 79 V HN 0.984 nan 8.190 nan 0.000 0.436 80 V N 2.939 122.898 119.914 0.075 0.000 2.735 80 V HA 0.856 5.016 4.120 0.067 0.000 0.310 80 V C 0.029 176.140 176.094 0.028 0.000 1.061 80 V CA -0.000 62.345 62.300 0.076 0.000 0.913 80 V CB 1.872 33.725 31.823 0.050 0.000 1.005 80 V HN 1.246 nan 8.190 nan 0.000 0.428 81 T N 1.718 116.279 114.554 0.012 0.000 2.792 81 T HA 0.625 5.016 4.350 0.067 0.000 0.303 81 T C -1.684 172.980 174.700 -0.059 0.000 1.310 81 T CA -0.538 61.517 62.100 -0.073 0.000 1.007 81 T CB 1.484 70.357 68.868 0.009 0.000 1.335 81 T HN 1.073 nan 8.240 nan 0.000 0.504 82 H N -0.426 118.640 119.070 -0.008 0.000 2.569 82 H HA 0.892 5.489 4.556 0.068 0.000 0.357 82 H C -0.584 174.741 175.328 -0.005 0.000 1.153 82 H CA -0.916 55.123 56.048 -0.014 0.000 1.193 82 H CB 1.655 31.398 29.762 -0.031 0.000 1.602 82 H HN 0.475 nan 8.280 nan 0.000 0.523 83 S N 0.599 116.395 115.700 0.159 0.000 2.542 83 S HA 0.248 4.759 4.470 0.067 0.000 0.276 83 S C 0.519 175.185 174.600 0.109 0.000 1.148 83 S CA -0.170 58.103 58.200 0.122 0.000 0.886 83 S CB 0.863 64.127 63.200 0.106 0.000 1.109 83 S HN 0.961 nan 8.310 nan 0.000 0.458 84 S N 2.471 118.231 115.700 0.100 0.000 2.555 84 S HA 0.351 4.862 4.470 0.067 0.000 0.230 84 S C 1.361 176.011 174.600 0.083 0.000 0.978 84 S CA 1.170 59.425 58.200 0.091 0.000 0.934 84 S CB 0.059 63.310 63.200 0.085 0.000 0.766 84 S HN 1.807 nan 8.310 nan 0.000 0.533 85 G N 1.236 110.081 108.800 0.076 0.000 3.675 85 G HA2 -0.162 3.839 3.960 0.067 0.000 0.206 85 G HA3 -0.162 3.839 3.960 0.067 0.000 0.206 85 G C 0.843 175.770 174.900 0.045 0.000 1.086 85 G CA 0.119 45.258 45.100 0.064 0.000 0.894 85 G HN 0.326 nan 8.290 nan 0.000 0.412 86 N N 0.310 119.031 118.700 0.035 0.000 2.250 86 N HA 0.058 4.838 4.740 0.067 0.000 0.181 86 N C 1.621 177.105 175.510 -0.044 0.000 1.017 86 N CA 1.552 54.596 53.050 -0.011 0.000 0.866 86 N CB -0.395 38.067 38.487 -0.042 0.000 0.985 86 N HN 0.576 nan 8.380 nan 0.000 0.429 87 H N -0.018 118.988 119.070 -0.108 0.000 2.389 87 H HA 0.078 4.674 4.556 0.066 0.000 0.299 87 H C 1.931 177.209 175.328 -0.083 0.000 1.081 87 H CA 1.786 57.764 56.048 -0.117 0.000 1.345 87 H CB -0.473 29.224 29.762 -0.109 0.000 1.393 87 H HN 0.191 nan 8.280 nan 0.000 0.520 88 G N 0.073 108.833 108.800 -0.067 0.000 2.491 88 G HA2 -0.330 3.670 3.960 0.067 0.000 0.218 88 G HA3 -0.330 3.670 3.960 0.067 0.000 0.218 88 G C 1.557 176.391 174.900 -0.110 0.000 1.180 88 G CA 0.917 45.962 45.100 -0.091 0.000 0.774 88 G HN 0.481 nan 8.290 nan 0.000 0.562 89 Q N 0.157 119.924 119.800 -0.054 0.000 2.030 89 Q HA -0.105 4.276 4.340 0.067 0.000 0.204 89 Q C 3.067 178.941 176.000 -0.211 0.000 0.986 89 Q CA 1.528 57.312 55.803 -0.032 0.000 0.843 89 Q CB -0.341 28.426 28.738 0.049 0.000 0.904 89 Q HN 0.484 nan 8.270 nan 0.000 0.420 90 A N 0.634 123.317 122.820 -0.227 0.000 1.902 90 A HA -0.175 4.186 4.320 0.067 0.000 0.217 90 A C 2.040 179.476 177.584 -0.248 0.000 1.181 90 A CA 1.189 53.082 52.037 -0.240 0.000 0.623 90 A CB -0.605 18.264 19.000 -0.220 0.000 0.818 90 A HN 0.338 nan 8.150 nan 0.000 0.443 91 L N -0.310 120.693 121.223 -0.367 0.000 2.056 91 L HA -0.095 4.286 4.340 0.067 0.000 0.207 91 L C 2.509 179.259 176.870 -0.200 0.000 1.078 91 L CA 2.636 57.285 54.840 -0.320 0.000 0.749 91 L CB -0.859 40.937 42.059 -0.437 0.000 0.901 91 L HN 0.383 nan 8.230 nan 0.000 0.433 92 T N -1.494 112.951 114.554 -0.181 0.000 2.643 92 T HA -0.273 4.118 4.350 0.067 0.000 0.264 92 T C 1.665 176.266 174.700 -0.165 0.000 1.045 92 T CA 1.975 63.998 62.100 -0.128 0.000 1.155 92 T CB -0.659 68.183 68.868 -0.043 0.000 0.863 92 T HN 0.448 nan 8.240 nan 0.000 0.420 93 Y N 2.075 122.110 120.300 -0.442 0.000 2.114 93 Y HA -0.154 4.435 4.550 0.066 0.000 0.282 93 Y C 2.555 178.300 175.900 -0.258 0.000 1.165 93 Y CA 1.214 59.026 58.100 -0.479 0.000 1.148 93 Y CB -0.746 37.238 38.460 -0.792 0.000 0.972 93 Y HN 0.191 nan 8.280 nan 0.000 0.504 94 A N 0.227 122.937 122.820 -0.184 0.000 1.902 94 A HA -0.127 4.233 4.320 0.067 0.000 0.217 94 A C 2.390 179.856 177.584 -0.197 0.000 1.181 94 A CA 1.948 53.877 52.037 -0.180 0.000 0.623 94 A CB -1.477 17.466 19.000 -0.095 0.000 0.818 94 A HN 0.606 nan 8.150 nan 0.000 0.443 95 A N -0.448 122.271 122.820 -0.168 0.000 1.968 95 A HA -0.086 4.274 4.320 0.067 0.000 0.217 95 A C 2.072 179.568 177.584 -0.147 0.000 1.169 95 A CA 1.903 53.863 52.037 -0.128 0.000 0.638 95 A CB -0.363 18.578 19.000 -0.097 0.000 0.812 95 A HN 0.569 nan 8.150 nan 0.000 0.446 96 K N -0.039 120.239 120.400 -0.202 0.000 2.025 96 K HA 0.010 4.371 4.320 0.067 0.000 0.207 96 K C 1.754 178.219 176.600 -0.224 0.000 1.049 96 K CA 1.159 57.328 56.287 -0.197 0.000 0.933 96 K CB -0.336 32.042 32.500 -0.204 0.000 0.714 96 K HN 0.422 nan 8.250 nan 0.000 0.438 97 L N 0.851 121.871 121.223 -0.339 0.000 2.189 97 L HA -0.164 4.216 4.340 0.067 0.000 0.214 97 L C 1.376 178.151 176.870 -0.158 0.000 1.097 97 L CA 1.140 55.816 54.840 -0.275 0.000 0.764 97 L CB -0.229 41.635 42.059 -0.325 0.000 0.900 97 L HN 0.287 nan 8.230 nan 0.000 0.436 98 E N -0.343 119.774 120.200 -0.138 0.000 2.501 98 E HA 0.136 4.527 4.350 0.067 0.000 0.200 98 E C 1.171 177.729 176.600 -0.069 0.000 1.016 98 E CA 0.534 56.881 56.400 -0.089 0.000 0.921 98 E CB 0.600 30.254 29.700 -0.076 0.000 1.034 98 E HN 0.385 nan 8.360 nan 0.000 0.468 99 G N 2.095 110.849 108.800 -0.077 0.000 2.283 99 G HA2 -0.295 3.706 3.960 0.067 0.000 0.280 99 G HA3 -0.295 3.706 3.960 0.067 0.000 0.280 99 G C 0.253 175.128 174.900 -0.043 0.000 1.029 99 G CA 0.451 45.517 45.100 -0.056 0.000 0.840 99 G HN 0.290 nan 8.290 nan 0.000 0.505 100 I N 0.367 120.907 120.570 -0.050 0.000 2.377 100 I HA 0.333 4.544 4.170 0.067 0.000 0.293 100 I C -2.062 174.034 176.117 -0.035 0.000 0.987 100 I CA -2.737 58.546 61.300 -0.029 0.000 1.185 100 I CB 1.927 39.913 38.000 -0.023 0.000 1.341 100 I HN -0.175 nan 8.210 nan 0.000 0.455 101 P HA 0.116 nan 4.420 nan 0.000 0.264 101 P C -0.923 176.357 177.300 -0.033 0.000 1.193 101 P CA -0.069 63.010 63.100 -0.036 0.000 0.763 101 P CB 0.650 32.380 31.700 0.049 0.000 0.810 102 A N 3.754 126.477 122.820 -0.162 0.000 2.318 102 A HA 0.615 4.975 4.320 0.067 0.000 0.324 102 A C -1.384 175.992 177.584 -0.347 0.000 1.170 102 A CA -0.472 51.484 52.037 -0.134 0.000 0.810 102 A CB 0.525 19.462 19.000 -0.106 0.000 1.198 102 A HN 0.473 nan 8.150 nan 0.000 0.484 103 Y N 3.104 123.383 120.300 -0.035 0.000 2.338 103 Y HA 0.456 5.046 4.550 0.067 0.000 0.328 103 Y C -0.136 175.739 175.900 -0.043 0.000 0.965 103 Y CA -0.807 57.271 58.100 -0.037 0.000 1.208 103 Y CB 1.485 39.928 38.460 -0.027 0.000 1.132 103 Y HN 0.419 nan 8.280 nan 0.000 0.469 104 I N 4.658 125.250 120.570 0.036 0.000 2.378 104 I HA 0.291 4.501 4.170 0.067 0.000 0.291 104 I C -0.336 175.774 176.117 -0.012 0.000 0.992 104 I CA -1.072 60.231 61.300 0.006 0.000 1.154 104 I CB 1.265 39.248 38.000 -0.030 0.000 1.315 104 I HN 0.240 nan 8.210 nan 0.000 0.448 105 V N 7.306 127.236 119.914 0.026 0.000 2.385 105 V HA 0.363 4.524 4.120 0.067 0.000 0.269 105 V C 0.245 176.362 176.094 0.040 0.000 1.043 105 V CA -0.465 61.848 62.300 0.022 0.000 0.906 105 V CB 1.666 33.541 31.823 0.087 0.000 0.995 105 V HN 0.473 nan 8.190 nan 0.000 0.467 106 V N 7.540 127.447 119.914 -0.011 0.000 2.588 106 V HA 0.421 4.581 4.120 0.067 0.000 0.304 106 V C -2.452 173.737 176.094 0.159 0.000 1.042 106 V CA -2.275 60.063 62.300 0.064 0.000 0.877 106 V CB 2.269 34.120 31.823 0.048 0.000 0.996 106 V HN 0.672 nan 8.190 nan 0.000 0.425 107 P HA 0.144 nan 4.420 nan 0.000 0.268 107 P C 0.344 177.768 177.300 0.206 0.000 1.204 107 P CA 0.051 63.245 63.100 0.156 0.000 0.768 107 P CB 0.527 32.287 31.700 0.100 0.000 0.842 108 Q N 1.297 121.199 119.800 0.171 0.000 2.197 108 Q HA -0.168 4.213 4.340 0.067 0.000 0.207 108 Q C 1.559 177.575 176.000 0.025 0.000 0.984 108 Q CA 2.239 58.066 55.803 0.040 0.000 0.869 108 Q CB -0.846 27.854 28.738 -0.063 0.000 0.906 108 Q HN 0.602 nan 8.270 nan 0.000 0.426 109 T N -2.349 112.233 114.554 0.047 0.000 3.169 109 T HA 0.463 4.854 4.350 0.067 0.000 0.250 109 T C 0.589 175.322 174.700 0.054 0.000 1.111 109 T CA -0.030 62.091 62.100 0.036 0.000 1.010 109 T CB 0.040 68.929 68.868 0.034 0.000 0.984 109 T HN 0.249 nan 8.240 nan 0.000 0.537 110 A N 2.598 125.466 122.820 0.079 0.000 2.407 110 A HA 0.558 4.919 4.320 0.067 0.000 0.248 110 A C -2.258 175.372 177.584 0.076 0.000 1.082 110 A CA -1.577 50.511 52.037 0.086 0.000 0.785 110 A CB -0.222 18.844 19.000 0.110 0.000 1.020 110 A HN 0.263 nan 8.150 nan 0.000 0.489 111 P HA -0.006 nan 4.420 nan 0.000 0.263 111 P C 0.223 177.559 177.300 0.060 0.000 1.175 111 P CA 0.306 63.441 63.100 0.060 0.000 0.761 111 P CB 0.383 32.120 31.700 0.063 0.000 0.794 112 N N 1.393 120.120 118.700 0.045 0.000 2.223 112 N HA -0.150 4.630 4.740 0.067 0.000 0.185 112 N C 1.467 177.000 175.510 0.039 0.000 1.016 112 N CA 1.342 54.416 53.050 0.041 0.000 0.863 112 N CB -0.923 37.577 38.487 0.022 0.000 0.983 112 N HN 0.558 nan 8.380 nan 0.000 0.429 113 C N 0.000 119.320 119.300 0.033 0.000 2.432 113 C HA 0.112 4.613 4.460 0.067 0.000 0.280 113 C C 2.065 177.075 174.990 0.033 0.000 1.353 113 C CA 0.036 59.068 59.018 0.024 0.000 1.766 113 C CB -0.835 26.917 27.740 0.020 0.000 1.924 113 C HN 0.290 nan 8.230 nan 0.000 0.509 114 K N 1.361 121.791 120.400 0.051 0.000 2.044 114 K HA -0.014 4.347 4.320 0.067 0.000 0.204 114 K C 2.266 178.907 176.600 0.067 0.000 1.049 114 K CA 1.115 57.439 56.287 0.062 0.000 0.945 114 K CB -0.177 32.364 32.500 0.068 0.000 0.724 114 K HN 0.468 nan 8.250 nan 0.000 0.440 115 K N 1.186 121.634 120.400 0.080 0.000 2.044 115 K HA -0.139 4.221 4.320 0.067 0.000 0.210 115 K C 2.098 178.737 176.600 0.066 0.000 1.049 115 K CA 1.345 57.690 56.287 0.097 0.000 0.927 115 K CB -0.228 32.362 32.500 0.150 0.000 0.713 115 K HN 0.036 nan 8.250 nan 0.000 0.443 116 L N 0.269 121.519 121.223 0.044 0.000 2.083 116 L HA -0.212 4.168 4.340 0.067 0.000 0.209 116 L C 2.518 179.377 176.870 -0.020 0.000 1.083 116 L CA 1.182 56.029 54.840 0.011 0.000 0.752 116 L CB -0.479 41.578 42.059 -0.003 0.000 0.899 116 L HN 0.253 nan 8.230 nan 0.000 0.433 117 A N 0.124 122.937 122.820 -0.011 0.000 1.898 117 A HA -0.161 4.199 4.320 0.067 0.000 0.216 117 A C 2.211 179.806 177.584 0.019 0.000 1.181 117 A CA 1.380 53.387 52.037 -0.050 0.000 0.620 117 A CB -0.627 18.388 19.000 0.025 0.000 0.819 117 A HN 0.346 nan 8.150 nan 0.000 0.442 118 I N -0.602 120.026 120.570 0.097 0.000 2.208 118 I HA -0.321 3.889 4.170 0.067 0.000 0.245 118 I C 2.805 178.966 176.117 0.074 0.000 1.097 118 I CA 1.549 62.923 61.300 0.124 0.000 1.363 118 I CB -0.371 37.665 38.000 0.060 0.000 1.051 118 I HN 0.462 nan 8.210 nan 0.000 0.413 119 Q N 0.291 120.105 119.800 0.023 0.000 2.123 119 Q HA -0.111 4.270 4.340 0.067 0.000 0.199 119 Q C 2.484 178.470 176.000 -0.024 0.000 0.966 119 Q CA 1.384 57.187 55.803 -0.000 0.000 0.845 119 Q CB -0.141 28.599 28.738 0.003 0.000 0.907 119 Q HN 0.560 nan 8.270 nan 0.000 0.439 120 A N 0.105 122.879 122.820 -0.077 0.000 1.940 120 A HA -0.190 4.170 4.320 0.067 0.000 0.219 120 A C 1.414 178.910 177.584 -0.147 0.000 1.176 120 A CA 1.236 53.181 52.037 -0.153 0.000 0.631 120 A CB -0.639 18.201 19.000 -0.267 0.000 0.814 120 A HN 0.379 nan 8.150 nan 0.000 0.446 121 Y N -0.884 119.420 120.300 0.007 0.000 2.583 121 Y HA 0.298 4.889 4.550 0.069 0.000 0.293 121 Y C 1.849 177.740 175.900 -0.015 0.000 1.157 121 Y CA 0.264 58.377 58.100 0.022 0.000 1.315 121 Y CB -0.184 38.305 38.460 0.048 0.000 1.021 121 Y HN 0.476 nan 8.280 nan 0.000 0.536 122 G N -0.516 108.334 108.800 0.084 0.000 2.131 122 G HA2 -0.074 3.926 3.960 0.067 0.000 0.201 122 G HA3 -0.074 3.926 3.960 0.067 0.000 0.201 122 G C 0.216 175.088 174.900 -0.047 0.000 1.000 122 G CA -0.162 44.943 45.100 0.008 0.000 0.680 122 G HN 0.587 nan 8.290 nan 0.000 0.514 123 A N -0.131 122.662 122.820 -0.043 0.000 2.271 123 A HA 0.822 5.183 4.320 0.067 0.000 0.288 123 A C 0.778 178.267 177.584 -0.159 0.000 1.094 123 A CA 0.523 52.483 52.037 -0.128 0.000 0.828 123 A CB 0.710 19.655 19.000 -0.090 0.000 1.091 123 A HN 1.137 nan 8.150 nan 0.000 0.493 124 S N 0.554 116.093 115.700 -0.269 0.000 2.452 124 S HA 0.473 4.983 4.470 0.067 0.000 0.284 124 S C -0.214 174.311 174.600 -0.124 0.000 1.171 124 S CA -0.143 57.945 58.200 -0.187 0.000 1.064 124 S CB 0.257 63.321 63.200 -0.227 0.000 0.967 124 S HN 0.458 nan 8.310 nan 0.000 0.484 125 I N 2.967 123.458 120.570 -0.131 0.000 2.385 125 I HA 0.455 4.665 4.170 0.067 0.000 0.294 125 I C -0.550 175.366 176.117 -0.334 0.000 0.988 125 I CA -0.707 60.447 61.300 -0.243 0.000 1.265 125 I CB 1.350 39.157 38.000 -0.322 0.000 1.388 125 I HN 0.243 nan 8.210 nan 0.000 0.480 126 V N 6.081 125.779 119.914 -0.360 0.000 2.638 126 V HA 0.360 4.520 4.120 0.067 0.000 0.306 126 V C -0.982 174.911 176.094 -0.335 0.000 1.052 126 V CA -0.743 61.404 62.300 -0.256 0.000 0.885 126 V CB 1.755 33.552 31.823 -0.044 0.000 0.999 126 V HN 0.378 nan 8.190 nan 0.000 0.424 127 Y N 2.446 122.776 120.300 0.049 0.000 2.334 127 Y HA 0.674 5.264 4.550 0.068 0.000 0.328 127 Y C 0.802 176.725 175.900 0.037 0.000 1.130 127 Y CA -0.219 57.906 58.100 0.042 0.000 1.163 127 Y CB 1.990 40.470 38.460 0.034 0.000 1.207 127 Y HN 0.758 nan 8.280 nan 0.000 0.471 128 S N 0.773 116.594 115.700 0.202 0.000 2.740 128 S HA 0.559 5.070 4.470 0.067 0.000 0.300 128 S C -0.930 173.729 174.600 0.098 0.000 1.147 128 S CA -1.209 57.060 58.200 0.114 0.000 0.871 128 S CB 1.758 64.999 63.200 0.069 0.000 1.173 128 S HN 0.480 nan 8.310 nan 0.000 0.510 129 E N 1.813 122.049 120.200 0.059 0.000 2.373 129 E HA 0.291 4.681 4.350 0.067 0.000 0.263 129 E C -2.235 174.389 176.600 0.040 0.000 1.073 129 E CA -2.211 54.216 56.400 0.045 0.000 0.894 129 E CB 0.231 29.950 29.700 0.031 0.000 1.008 129 E HN 0.460 nan 8.360 nan 0.000 0.420 130 P HA 0.037 nan 4.420 nan 0.000 0.230 130 P C -0.852 176.465 177.300 0.028 0.000 1.791 130 P CA -0.029 63.095 63.100 0.039 0.000 1.020 130 P CB -0.302 31.424 31.700 0.044 0.000 1.977 131 S N -0.511 115.195 115.700 0.010 0.000 2.541 131 S HA 0.333 4.843 4.470 0.067 0.000 0.280 131 S C 0.663 175.240 174.600 -0.037 0.000 1.112 131 S CA -0.659 57.540 58.200 -0.001 0.000 0.925 131 S CB 1.545 64.746 63.200 0.002 0.000 1.067 131 S HN -0.139 nan 8.310 nan 0.000 0.479 132 D N 1.748 122.126 120.400 -0.036 0.000 2.191 132 D HA -0.234 4.447 4.640 0.067 0.000 0.190 132 D C 1.570 177.806 176.300 -0.107 0.000 1.007 132 D CA 2.294 56.252 54.000 -0.070 0.000 0.865 132 D CB -0.136 40.652 40.800 -0.021 0.000 0.929 132 D HN 0.914 nan 8.370 nan 0.000 0.447 133 E N -0.118 120.046 120.200 -0.060 0.000 2.072 133 E HA -0.137 4.253 4.350 0.067 0.000 0.191 133 E C 1.994 178.559 176.600 -0.058 0.000 0.985 133 E CA 1.218 57.588 56.400 -0.050 0.000 0.801 133 E CB -0.034 29.650 29.700 -0.026 0.000 0.750 133 E HN 0.049 nan 8.360 nan 0.000 0.452 134 S N -0.301 115.368 115.700 -0.052 0.000 2.387 134 S HA -0.061 4.449 4.470 0.067 0.000 0.226 134 S C 1.938 176.502 174.600 -0.061 0.000 1.026 134 S CA 0.761 58.940 58.200 -0.035 0.000 0.972 134 S CB -0.133 63.063 63.200 -0.007 0.000 0.814 134 S HN 0.244 nan 8.310 nan 0.000 0.477 135 R N 0.733 121.153 120.500 -0.135 0.000 2.103 135 R HA -0.110 4.270 4.340 0.067 0.000 0.242 135 R C 2.327 178.461 176.300 -0.276 0.000 1.142 135 R CA 1.986 57.947 56.100 -0.233 0.000 0.960 135 R CB -0.317 29.722 30.300 -0.435 0.000 0.858 135 R HN 0.581 nan 8.270 nan 0.000 0.439 136 E N -0.061 119.955 120.200 -0.308 0.000 2.107 136 E HA -0.105 4.285 4.350 0.067 0.000 0.191 136 E C 1.699 178.317 176.600 0.030 0.000 0.982 136 E CA 0.789 57.147 56.400 -0.070 0.000 0.809 136 E CB -0.017 29.667 29.700 -0.027 0.000 0.756 136 E HN 0.357 nan 8.360 nan 0.000 0.459 137 N N 0.590 119.290 118.700 0.001 0.000 2.250 137 N HA -0.090 4.690 4.740 0.067 0.000 0.181 137 N C 2.045 177.571 175.510 0.026 0.000 1.017 137 N CA 0.843 53.903 53.050 0.017 0.000 0.866 137 N CB -0.194 38.298 38.487 0.008 0.000 0.985 137 N HN 0.017 nan 8.380 nan 0.000 0.429 138 V N 1.801 121.730 119.914 0.025 0.000 2.343 138 V HA -0.147 4.013 4.120 0.067 0.000 0.247 138 V C 2.512 178.635 176.094 0.049 0.000 1.051 138 V CA 1.753 64.074 62.300 0.035 0.000 1.036 138 V CB -1.052 30.794 31.823 0.038 0.000 0.654 138 V HN 0.263 nan 8.190 nan 0.000 0.451 139 A N -0.874 121.997 122.820 0.085 0.000 1.969 139 A HA -0.203 4.157 4.320 0.067 0.000 0.218 139 A C 2.195 179.819 177.584 0.066 0.000 1.169 139 A CA 1.347 53.447 52.037 0.105 0.000 0.635 139 A CB -0.392 18.733 19.000 0.208 0.000 0.810 139 A HN 0.498 nan 8.150 nan 0.000 0.445 140 Q N -0.611 119.226 119.800 0.063 0.000 2.167 140 Q HA -0.119 4.262 4.340 0.067 0.000 0.202 140 Q C 2.147 178.155 176.000 0.014 0.000 0.970 140 Q CA 1.437 57.264 55.803 0.039 0.000 0.855 140 Q CB -0.344 28.419 28.738 0.042 0.000 0.911 140 Q HN 0.795 nan 8.270 nan 0.000 0.438 141 R N 0.281 120.787 120.500 0.011 0.000 2.066 141 R HA -0.082 4.299 4.340 0.067 0.000 0.232 141 R C 2.010 178.293 176.300 -0.029 0.000 1.131 141 R CA 0.983 57.080 56.100 -0.005 0.000 0.955 141 R CB -0.043 30.259 30.300 0.003 0.000 0.851 141 R HN 0.113 nan 8.270 nan 0.000 0.432 142 I N 1.036 121.587 120.570 -0.032 0.000 2.454 142 I HA -0.226 3.984 4.170 0.067 0.000 0.254 142 I C 2.253 178.293 176.117 -0.129 0.000 1.156 142 I CA 1.172 62.419 61.300 -0.089 0.000 1.433 142 I CB -0.823 37.143 38.000 -0.057 0.000 1.082 142 I HN 0.293 nan 8.210 nan 0.000 0.432 143 I N 0.571 121.102 120.570 -0.066 0.000 2.202 143 I HA -0.310 3.900 4.170 0.067 0.000 0.242 143 I C 2.567 178.646 176.117 -0.064 0.000 1.091 143 I CA 1.276 62.541 61.300 -0.058 0.000 1.368 143 I CB -0.228 37.765 38.000 -0.012 0.000 1.058 143 I HN 0.250 nan 8.210 nan 0.000 0.410 144 Q N 0.236 120.008 119.800 -0.047 0.000 2.226 144 Q HA -0.215 4.165 4.340 0.067 0.000 0.204 144 Q C 1.893 177.858 176.000 -0.058 0.000 0.975 144 Q CA 1.299 57.078 55.803 -0.040 0.000 0.866 144 Q CB -0.051 28.672 28.738 -0.024 0.000 0.915 144 Q HN 0.561 nan 8.270 nan 0.000 0.440 145 E N -0.425 119.723 120.200 -0.087 0.000 2.190 145 E HA -0.073 4.317 4.350 0.067 0.000 0.191 145 E C 1.743 178.257 176.600 -0.144 0.000 0.978 145 E CA 1.471 57.809 56.400 -0.103 0.000 0.839 145 E CB 0.305 29.938 29.700 -0.112 0.000 0.787 145 E HN 0.411 nan 8.360 nan 0.000 0.473 146 T N -2.274 112.156 114.554 -0.206 0.000 3.022 146 T HA 0.089 4.479 4.350 0.067 0.000 0.250 146 T C 0.434 175.059 174.700 -0.126 0.000 1.060 146 T CA -0.113 61.839 62.100 -0.247 0.000 1.013 146 T CB 0.113 68.663 68.868 -0.531 0.000 0.982 146 T HN 0.068 nan 8.240 nan 0.000 0.508 147 E N 0.774 120.920 120.200 -0.090 0.000 2.637 147 E HA -0.136 4.254 4.350 0.067 0.000 0.265 147 E C 0.597 177.175 176.600 -0.036 0.000 1.073 147 E CA 0.158 56.529 56.400 -0.048 0.000 0.778 147 E CB -1.958 27.723 29.700 -0.032 0.000 1.362 147 E HN 0.764 nan 8.360 nan 0.000 0.413 148 G N 0.128 108.898 108.800 -0.050 0.000 2.557 148 G HA2 0.572 4.572 3.960 0.067 0.000 0.292 148 G HA3 0.572 4.572 3.960 0.067 0.000 0.292 148 G C -0.006 174.894 174.900 -0.000 0.000 1.237 148 G CA -0.626 44.464 45.100 -0.017 0.000 0.978 148 G HN 0.100 nan 8.290 nan 0.000 0.498 149 I N 0.475 121.056 120.570 0.018 0.000 2.433 149 I HA 0.239 4.449 4.170 0.067 0.000 0.292 149 I C -0.365 175.771 176.117 0.032 0.000 1.001 149 I CA -0.926 60.388 61.300 0.022 0.000 1.119 149 I CB 1.370 39.384 38.000 0.022 0.000 1.289 149 I HN 0.247 nan 8.210 nan 0.000 0.438 150 L N 8.047 129.292 121.223 0.036 0.000 2.418 150 L HA 0.200 4.580 4.340 0.067 0.000 0.274 150 L C -0.265 176.639 176.870 0.055 0.000 1.135 150 L CA 0.390 55.256 54.840 0.043 0.000 0.870 150 L CB 0.653 42.748 42.059 0.061 0.000 1.154 150 L HN 0.325 nan 8.230 nan 0.000 0.462 151 V N 6.007 125.957 119.914 0.060 0.000 2.275 151 V HA 0.194 4.354 4.120 0.067 0.000 0.272 151 V C 0.258 176.411 176.094 0.099 0.000 1.028 151 V CA -0.738 61.623 62.300 0.102 0.000 0.810 151 V CB 0.237 32.130 31.823 0.116 0.000 1.043 151 V HN 0.697 nan 8.190 nan 0.000 0.453 152 H N 8.326 127.369 119.070 -0.045 0.000 3.034 152 H HA 0.073 4.669 4.556 0.067 0.000 0.324 152 H C -1.372 173.755 175.328 -0.334 0.000 1.015 152 H CA -1.072 54.875 56.048 -0.168 0.000 1.429 152 H CB 1.941 31.655 29.762 -0.080 0.000 1.429 152 H HN 0.330 nan 8.280 nan 0.000 0.585 153 P HA -0.183 nan 4.420 nan 0.000 0.217 153 P C 0.172 177.288 177.300 -0.305 0.000 1.148 153 P CA 2.043 64.571 63.100 -0.953 0.000 0.834 153 P CB 0.469 31.823 31.700 -0.577 0.000 0.783 154 N N -4.390 114.378 118.700 0.114 0.000 1.900 154 N HA -0.002 4.778 4.740 0.067 0.000 0.227 154 N C 1.214 176.800 175.510 0.127 0.000 1.411 154 N CA 0.011 53.144 53.050 0.139 0.000 0.780 154 N CB -0.605 37.967 38.487 0.141 0.000 1.082 154 N HN -0.173 nan 8.380 nan 0.000 0.505 155 Q N 0.284 120.140 119.800 0.092 0.000 2.384 155 Q HA 0.194 4.575 4.340 0.067 0.000 0.207 155 Q C -0.326 175.639 176.000 -0.059 0.000 0.904 155 Q CA 0.329 56.060 55.803 -0.119 0.000 0.933 155 Q CB 0.380 28.846 28.738 -0.454 0.000 1.077 155 Q HN 0.421 nan 8.270 nan 0.000 0.522 156 E N 1.979 122.187 120.200 0.013 0.000 2.351 156 E HA 0.025 4.416 4.350 0.067 0.000 0.266 156 E C -1.735 174.889 176.600 0.040 0.000 1.031 156 E CA -1.657 54.765 56.400 0.037 0.000 0.911 156 E CB 1.155 30.901 29.700 0.076 0.000 0.986 156 E HN -0.083 nan 8.360 nan 0.000 0.446 157 P HA -0.283 nan 4.420 nan 0.000 0.216 157 P C 0.621 177.947 177.300 0.043 0.000 1.157 157 P CA 2.082 65.205 63.100 0.037 0.000 0.880 157 P CB 0.173 31.892 31.700 0.032 0.000 0.791 158 A N -1.066 121.780 122.820 0.044 0.000 2.019 158 A HA -0.133 4.228 4.320 0.067 0.000 0.219 158 A C 2.281 179.903 177.584 0.063 0.000 1.164 158 A CA 1.569 53.634 52.037 0.046 0.000 0.644 158 A CB -1.564 17.461 19.000 0.042 0.000 0.805 158 A HN 0.052 nan 8.150 nan 0.000 0.449 159 V N 0.268 120.227 119.914 0.075 0.000 2.323 159 V HA -0.239 3.921 4.120 0.067 0.000 0.244 159 V C 2.404 178.558 176.094 0.100 0.000 1.041 159 V CA 1.885 64.244 62.300 0.098 0.000 1.025 159 V CB -0.699 31.180 31.823 0.093 0.000 0.656 159 V HN 0.580 nan 8.190 nan 0.000 0.451 160 I N 0.818 121.437 120.570 0.081 0.000 2.127 160 I HA -0.289 3.922 4.170 0.067 0.000 0.241 160 I C 2.764 178.920 176.117 0.065 0.000 1.075 160 I CA 1.727 63.071 61.300 0.074 0.000 1.334 160 I CB -0.795 37.238 38.000 0.054 0.000 1.040 160 I HN 0.294 nan 8.210 nan 0.000 0.405 161 A N 1.160 124.012 122.820 0.053 0.000 1.892 161 A HA -0.200 4.160 4.320 0.067 0.000 0.218 161 A C 2.450 180.062 177.584 0.048 0.000 1.188 161 A CA 2.266 54.326 52.037 0.038 0.000 0.631 161 A CB -1.578 17.436 19.000 0.024 0.000 0.822 161 A HN 0.507 nan 8.150 nan 0.000 0.447 162 G N -1.172 107.671 108.800 0.071 0.000 2.422 162 G HA2 -0.178 3.823 3.960 0.067 0.000 0.218 162 G HA3 -0.178 3.823 3.960 0.067 0.000 0.218 162 G C 1.476 176.448 174.900 0.121 0.000 1.146 162 G CA 0.984 46.140 45.100 0.094 0.000 0.769 162 G HN 0.521 nan 8.290 nan 0.000 0.547 163 Q N 0.668 120.555 119.800 0.146 0.000 2.167 163 Q HA -0.039 4.341 4.340 0.067 0.000 0.202 163 Q C 2.690 178.727 176.000 0.061 0.000 0.970 163 Q CA 1.256 57.162 55.803 0.171 0.000 0.855 163 Q CB -1.170 27.693 28.738 0.209 0.000 0.911 163 Q HN 0.435 nan 8.270 nan 0.000 0.438 164 G N 1.528 110.353 108.800 0.041 0.000 2.479 164 G HA2 -0.273 3.728 3.960 0.067 0.000 0.220 164 G HA3 -0.273 3.728 3.960 0.067 0.000 0.220 164 G C 1.540 176.433 174.900 -0.012 0.000 1.115 164 G CA 1.588 46.695 45.100 0.011 0.000 0.757 164 G HN 0.547 nan 8.290 nan 0.000 0.560 165 T N -0.672 113.872 114.554 -0.017 0.000 3.007 165 T HA 0.023 4.413 4.350 0.067 0.000 0.270 165 T C 2.292 176.951 174.700 -0.068 0.000 1.107 165 T CA 0.767 62.800 62.100 -0.112 0.000 1.118 165 T CB -0.256 68.612 68.868 -0.000 0.000 0.889 165 T HN 0.290 nan 8.240 nan 0.000 0.506 166 I N 1.976 122.547 120.570 0.000 0.000 2.151 166 I HA -0.202 4.009 4.170 0.067 0.000 0.243 166 I C 3.178 179.277 176.117 -0.029 0.000 1.080 166 I CA 1.543 62.842 61.300 -0.002 0.000 1.339 166 I CB -0.644 37.333 38.000 -0.039 0.000 1.039 166 I HN 0.378 nan 8.210 nan 0.000 0.409 167 A N 0.547 123.340 122.820 -0.044 0.000 1.930 167 A HA -0.131 4.229 4.320 0.067 0.000 0.217 167 A C 2.331 179.889 177.584 -0.043 0.000 1.175 167 A CA 1.247 53.257 52.037 -0.046 0.000 0.627 167 A CB -0.785 18.191 19.000 -0.041 0.000 0.815 167 A HN 0.382 nan 8.150 nan 0.000 0.443 168 L N -0.628 120.559 121.223 -0.061 0.000 2.042 168 L HA -0.249 4.132 4.340 0.067 0.000 0.210 168 L C 2.681 179.524 176.870 -0.045 0.000 1.076 168 L CA 1.909 56.704 54.840 -0.075 0.000 0.749 168 L CB -0.505 41.383 42.059 -0.286 0.000 0.893 168 L HN 0.519 nan 8.230 nan 0.000 0.432 169 E N -0.795 119.387 120.200 -0.029 0.000 2.046 169 E HA -0.178 4.213 4.350 0.067 0.000 0.190 169 E C 2.238 178.847 176.600 0.016 0.000 0.982 169 E CA 1.176 57.605 56.400 0.047 0.000 0.800 169 E CB -0.122 29.639 29.700 0.101 0.000 0.756 169 E HN 0.229 nan 8.360 nan 0.000 0.449 170 V N 1.867 121.776 119.914 -0.009 0.000 2.324 170 V HA -0.284 3.876 4.120 0.067 0.000 0.250 170 V C 2.373 178.428 176.094 -0.065 0.000 1.060 170 V CA 1.581 63.858 62.300 -0.038 0.000 1.042 170 V CB -0.504 31.290 31.823 -0.049 0.000 0.650 170 V HN 0.276 nan 8.190 nan 0.000 0.450 171 L N -0.157 121.031 121.223 -0.058 0.000 2.079 171 L HA -0.235 4.146 4.340 0.067 0.000 0.210 171 L C 2.334 179.171 176.870 -0.056 0.000 1.081 171 L CA 1.905 56.705 54.840 -0.067 0.000 0.752 171 L CB -0.627 41.395 42.059 -0.061 0.000 0.896 171 L HN 0.398 nan 8.230 nan 0.000 0.433 172 N N -0.642 118.042 118.700 -0.026 0.000 2.171 172 N HA -0.154 4.626 4.740 0.067 0.000 0.184 172 N C 1.871 177.364 175.510 -0.027 0.000 1.021 172 N CA 0.982 54.024 53.050 -0.012 0.000 0.854 172 N CB 0.076 38.578 38.487 0.025 0.000 0.994 172 N HN 0.327 nan 8.380 nan 0.000 0.426 173 Q N -0.776 119.005 119.800 -0.032 0.000 2.123 173 Q HA 0.068 4.449 4.340 0.067 0.000 0.199 173 Q C -0.282 175.647 176.000 -0.118 0.000 0.966 173 Q CA 0.690 56.468 55.803 -0.040 0.000 0.845 173 Q CB 0.559 29.292 28.738 -0.008 0.000 0.907 173 Q HN 0.107 nan 8.270 nan 0.000 0.439 174 V N 2.018 121.823 119.914 -0.181 0.000 2.250 174 V HA 0.131 4.291 4.120 0.067 0.000 0.268 174 V C -2.024 173.929 176.094 -0.235 0.000 1.043 174 V CA -1.149 60.952 62.300 -0.332 0.000 0.814 174 V CB 1.011 32.500 31.823 -0.558 0.000 1.072 174 V HN 0.015 nan 8.190 nan 0.000 0.451 175 P HA -0.078 nan 4.420 nan 0.000 0.216 175 P C 0.953 178.183 177.300 -0.116 0.000 1.150 175 P CA 1.317 64.348 63.100 -0.115 0.000 0.843 175 P CB 0.293 31.944 31.700 -0.083 0.000 0.787 176 L N -1.324 119.815 121.223 -0.140 0.000 3.062 176 L HA 0.190 4.570 4.340 0.067 0.000 0.255 176 L C 0.290 177.088 176.870 -0.119 0.000 1.274 176 L CA -0.772 54.007 54.840 -0.102 0.000 1.047 176 L CB 0.397 42.419 42.059 -0.061 0.000 1.402 176 L HN -0.209 nan 8.230 nan 0.000 0.550 177 V N 1.251 121.060 119.914 -0.174 0.000 2.726 177 V HA -0.182 3.979 4.120 0.067 0.000 0.304 177 V C 0.884 176.929 176.094 -0.082 0.000 1.115 177 V CA 1.295 63.506 62.300 -0.149 0.000 1.264 177 V CB 0.763 32.487 31.823 -0.166 0.000 0.867 177 V HN 0.433 nan 8.190 nan 0.000 0.498 178 D N 4.176 124.551 120.400 -0.042 0.000 2.470 178 D HA 0.379 5.059 4.640 0.067 0.000 0.238 178 D C 0.276 176.548 176.300 -0.046 0.000 1.054 178 D CA 1.089 55.073 54.000 -0.027 0.000 0.896 178 D CB 1.081 41.892 40.800 0.019 0.000 1.118 178 D HN 0.736 nan 8.370 nan 0.000 0.497 179 A N 0.370 123.173 122.820 -0.029 0.000 2.574 179 A HA 0.599 4.959 4.320 0.067 0.000 0.297 179 A C -1.758 175.803 177.584 -0.038 0.000 1.062 179 A CA -0.509 51.487 52.037 -0.068 0.000 0.686 179 A CB 1.222 20.257 19.000 0.059 0.000 1.285 179 A HN 0.014 nan 8.150 nan 0.000 0.403 180 L N 1.277 122.453 121.223 -0.077 0.000 2.307 180 L HA 0.646 5.026 4.340 0.067 0.000 0.284 180 L C -0.549 176.346 176.870 0.043 0.000 1.023 180 L CA -0.418 54.402 54.840 -0.033 0.000 0.810 180 L CB 2.019 44.041 42.059 -0.062 0.000 1.231 180 L HN 0.472 nan 8.230 nan 0.000 0.423 181 V N 4.202 124.146 119.914 0.050 0.000 2.409 181 V HA 0.610 4.770 4.120 0.067 0.000 0.291 181 V C -0.609 175.504 176.094 0.031 0.000 1.020 181 V CA -0.676 61.678 62.300 0.091 0.000 0.848 181 V CB 1.852 33.688 31.823 0.022 0.000 0.990 181 V HN 0.416 nan 8.190 nan 0.000 0.430 182 V N 6.366 126.315 119.914 0.060 0.000 2.569 182 V HA 0.414 4.574 4.120 0.067 0.000 0.301 182 V C -2.598 173.518 176.094 0.038 0.000 1.044 182 V CA -2.033 60.271 62.300 0.007 0.000 0.874 182 V CB 2.098 33.908 31.823 -0.022 0.000 1.002 182 V HN 0.670 nan 8.190 nan 0.000 0.424 183 P HA 0.197 nan 4.420 nan 0.000 0.269 183 P C -0.780 176.563 177.300 0.070 0.000 1.209 183 P CA 0.085 63.220 63.100 0.059 0.000 0.776 183 P CB 1.061 32.800 31.700 0.065 0.000 0.876 184 V N 2.424 122.396 119.914 0.096 0.000 2.577 184 V HA 0.741 4.901 4.120 0.067 0.000 0.303 184 V C 0.307 176.471 176.094 0.116 0.000 1.042 184 V CA 0.180 62.544 62.300 0.107 0.000 0.872 184 V CB 1.480 33.372 31.823 0.116 0.000 0.998 184 V HN 0.721 nan 8.190 nan 0.000 0.423 185 G N 4.135 113.010 108.800 0.126 0.000 2.449 185 G HA2 0.304 4.305 3.960 0.067 0.000 0.192 185 G HA3 0.304 4.305 3.960 0.067 0.000 0.192 185 G C 1.039 176.013 174.900 0.123 0.000 1.776 185 G CA 0.568 45.741 45.100 0.122 0.000 0.699 185 G HN 1.128 nan 8.290 nan 0.000 0.745 186 G N -0.354 108.527 108.800 0.135 0.000 2.777 186 G HA2 0.383 4.383 3.960 0.067 0.000 0.211 186 G HA3 0.383 4.383 3.960 0.067 0.000 0.211 186 G C 1.261 176.242 174.900 0.135 0.000 1.149 186 G CA 0.996 46.179 45.100 0.140 0.000 0.785 186 G HN 1.828 nan 8.290 nan 0.000 0.536 187 G N -0.930 107.948 108.800 0.130 0.000 2.157 187 G HA2 -0.152 3.849 3.960 0.067 0.000 0.248 187 G HA3 -0.152 3.849 3.960 0.067 0.000 0.248 187 G C 1.307 176.262 174.900 0.093 0.000 0.979 187 G CA 0.697 45.863 45.100 0.110 0.000 0.650 187 G HN 0.971 nan 8.290 nan 0.000 0.529 188 G N 0.324 109.194 108.800 0.117 0.000 2.421 188 G HA2 -0.037 3.963 3.960 0.067 0.000 0.216 188 G HA3 -0.037 3.963 3.960 0.067 0.000 0.216 188 G C 1.672 176.632 174.900 0.100 0.000 1.171 188 G CA 1.894 47.062 45.100 0.114 0.000 0.775 188 G HN 0.774 nan 8.290 nan 0.000 0.543 189 M N 0.117 119.782 119.600 0.108 0.000 2.099 189 M HA 0.030 4.551 4.480 0.067 0.000 0.262 189 M C 2.455 178.717 176.300 -0.063 0.000 1.067 189 M CA 1.534 56.817 55.300 -0.029 0.000 1.124 189 M CB -0.176 32.241 32.600 -0.304 0.000 1.353 189 M HN 0.066 nan 8.290 nan 0.000 0.410 190 V N 0.710 120.606 119.914 -0.031 0.000 2.667 190 V HA -0.098 4.062 4.120 0.067 0.000 0.252 190 V C 2.364 178.440 176.094 -0.030 0.000 1.065 190 V CA 1.709 63.992 62.300 -0.027 0.000 1.083 190 V CB -0.668 31.163 31.823 0.013 0.000 0.692 190 V HN 0.611 nan 8.190 nan 0.000 0.468 191 A N 0.082 122.890 122.820 -0.019 0.000 1.902 191 A HA -0.028 4.333 4.320 0.067 0.000 0.217 191 A C 2.319 179.874 177.584 -0.049 0.000 1.181 191 A CA 1.829 53.837 52.037 -0.050 0.000 0.623 191 A CB -1.238 17.744 19.000 -0.030 0.000 0.818 191 A HN 0.617 nan 8.150 nan 0.000 0.443 192 G N -0.384 108.407 108.800 -0.016 0.000 2.421 192 G HA2 -0.059 3.941 3.960 0.067 0.000 0.217 192 G HA3 -0.059 3.941 3.960 0.067 0.000 0.217 192 G C 1.503 176.398 174.900 -0.008 0.000 1.143 192 G CA 0.913 46.013 45.100 0.001 0.000 0.784 192 G HN 0.461 nan 8.290 nan 0.000 0.541 193 I N 1.268 121.817 120.570 -0.034 0.000 2.163 193 I HA -0.141 4.069 4.170 0.067 0.000 0.240 193 I C 3.323 179.406 176.117 -0.057 0.000 1.081 193 I CA 0.965 62.237 61.300 -0.047 0.000 1.353 193 I CB -0.334 37.624 38.000 -0.069 0.000 1.054 193 I HN 0.232 nan 8.210 nan 0.000 0.407 194 A N 1.298 124.074 122.820 -0.072 0.000 1.892 194 A HA -0.225 4.135 4.320 0.067 0.000 0.218 194 A C 2.312 179.836 177.584 -0.100 0.000 1.188 194 A CA 1.624 53.602 52.037 -0.097 0.000 0.631 194 A CB -0.792 18.137 19.000 -0.119 0.000 0.822 194 A HN 0.341 nan 8.150 nan 0.000 0.447 195 I N -0.052 120.468 120.570 -0.084 0.000 2.163 195 I HA -0.213 3.998 4.170 0.067 0.000 0.243 195 I C 2.540 178.656 176.117 -0.001 0.000 1.085 195 I CA 2.278 63.551 61.300 -0.044 0.000 1.347 195 I CB -1.641 36.358 38.000 -0.001 0.000 1.044 195 I HN 0.309 nan 8.210 nan 0.000 0.408 196 T N 1.301 115.873 114.554 0.031 0.000 2.777 196 T HA -0.039 4.352 4.350 0.067 0.000 0.266 196 T C 1.999 176.619 174.700 -0.133 0.000 1.040 196 T CA 0.847 62.972 62.100 0.041 0.000 1.141 196 T CB 0.038 68.978 68.868 0.119 0.000 0.868 196 T HN 0.086 nan 8.240 nan 0.000 0.444 197 I N 0.962 121.467 120.570 -0.108 0.000 2.353 197 I HA -0.017 4.193 4.170 0.067 0.000 0.248 197 I C 2.188 178.215 176.117 -0.150 0.000 1.119 197 I CA 1.184 62.403 61.300 -0.135 0.000 1.417 197 I CB -0.731 37.198 38.000 -0.117 0.000 1.078 197 I HN 0.119 nan 8.210 nan 0.000 0.421 198 K N 0.372 120.692 120.400 -0.133 0.000 2.228 198 K HA 0.022 4.383 4.320 0.067 0.000 0.202 198 K C 2.023 178.543 176.600 -0.133 0.000 1.051 198 K CA 0.852 57.067 56.287 -0.120 0.000 0.960 198 K CB -0.719 31.722 32.500 -0.099 0.000 0.743 198 K HN 0.268 nan 8.250 nan 0.000 0.458 199 T N 1.744 116.193 114.554 -0.174 0.000 2.812 199 T HA 0.015 4.405 4.350 0.067 0.000 0.264 199 T C 1.998 176.515 174.700 -0.305 0.000 1.042 199 T CA 0.934 62.901 62.100 -0.222 0.000 1.140 199 T CB -0.015 68.689 68.868 -0.273 0.000 0.870 199 T HN 0.060 nan 8.240 nan 0.000 0.445 200 L N -0.713 120.275 121.223 -0.391 0.000 2.253 200 L HA 0.292 4.673 4.340 0.067 0.000 0.205 200 L C 1.261 178.008 176.870 -0.206 0.000 1.078 200 L CA 0.757 55.387 54.840 -0.350 0.000 0.805 200 L CB 0.212 42.011 42.059 -0.433 0.000 0.963 200 L HN -0.010 nan 8.230 nan 0.000 0.459 201 K N 0.017 120.312 120.400 -0.175 0.000 2.950 201 K HA 0.199 4.559 4.320 0.067 0.000 0.199 201 K C -2.160 174.370 176.600 -0.117 0.000 1.144 201 K CA -0.973 55.237 56.287 -0.128 0.000 0.983 201 K CB 1.499 33.927 32.500 -0.120 0.000 1.187 201 K HN -0.201 nan 8.250 nan 0.000 0.595 202 P HA -0.069 nan 4.420 nan 0.000 0.242 202 P C 0.733 177.980 177.300 -0.088 0.000 1.197 202 P CA 0.630 63.671 63.100 -0.098 0.000 0.765 202 P CB 0.227 31.877 31.700 -0.083 0.000 0.936 203 S N -1.718 113.933 115.700 -0.082 0.000 2.522 203 S HA 0.038 4.548 4.470 0.067 0.000 0.227 203 S C 0.912 175.461 174.600 -0.085 0.000 0.986 203 S CA -0.114 58.043 58.200 -0.071 0.000 0.929 203 S CB -0.979 62.186 63.200 -0.058 0.000 0.769 203 S HN -0.085 nan 8.310 nan 0.000 0.529 204 V N 3.389 123.241 119.914 -0.102 0.000 2.530 204 V HA 0.238 4.398 4.120 0.067 0.000 0.282 204 V C 0.414 176.406 176.094 -0.170 0.000 1.048 204 V CA -0.581 61.646 62.300 -0.122 0.000 0.997 204 V CB 0.762 32.515 31.823 -0.118 0.000 0.987 204 V HN 0.296 nan 8.190 nan 0.000 0.477 205 K N 3.346 123.603 120.400 -0.238 0.000 2.270 205 K HA 0.409 4.770 4.320 0.067 0.000 0.276 205 K C -0.657 175.670 176.600 -0.454 0.000 1.023 205 K CA -0.248 55.779 56.287 -0.433 0.000 0.955 205 K CB 1.644 33.692 32.500 -0.753 0.000 0.975 205 K HN 0.444 nan 8.250 nan 0.000 0.471 206 V N 4.384 124.053 119.914 -0.409 0.000 2.378 206 V HA 0.239 4.399 4.120 0.067 0.000 0.288 206 V C -1.096 174.912 176.094 -0.144 0.000 1.016 206 V CA -0.918 61.234 62.300 -0.247 0.000 0.840 206 V CB 0.474 32.225 31.823 -0.121 0.000 0.994 206 V HN 0.480 nan 8.190 nan 0.000 0.431 207 Y N 2.638 123.018 120.300 0.133 0.000 2.335 207 Y HA 0.730 5.322 4.550 0.070 0.000 0.338 207 Y C 0.566 176.583 175.900 0.196 0.000 0.977 207 Y CA -1.220 57.024 58.100 0.240 0.000 1.114 207 Y CB 1.706 40.412 38.460 0.410 0.000 1.182 207 Y HN 0.723 nan 8.280 nan 0.000 0.463 208 A N 2.422 125.449 122.820 0.346 0.000 2.388 208 A HA 0.777 5.138 4.320 0.067 0.000 0.257 208 A C -0.218 177.541 177.584 0.291 0.000 1.095 208 A CA -0.034 52.150 52.037 0.245 0.000 0.791 208 A CB -0.003 19.110 19.000 0.188 0.000 1.029 208 A HN 0.841 nan 8.150 nan 0.000 0.489 209 A N 1.904 124.849 122.820 0.209 0.000 2.355 209 A HA 0.757 5.117 4.320 0.067 0.000 0.317 209 A C -0.426 177.238 177.584 0.134 0.000 1.094 209 A CA -0.447 51.702 52.037 0.187 0.000 0.764 209 A CB 1.119 20.195 19.000 0.127 0.000 1.230 209 A HN 0.934 nan 8.150 nan 0.000 0.448 210 E N 2.330 122.603 120.200 0.121 0.000 2.352 210 E HA 0.498 4.889 4.350 0.067 0.000 0.280 210 E C -3.034 173.609 176.600 0.071 0.000 0.930 210 E CA -2.044 54.416 56.400 0.098 0.000 0.765 210 E CB 2.584 32.353 29.700 0.115 0.000 1.219 210 E HN 0.365 nan 8.360 nan 0.000 0.434 211 P HA -0.000 nan 4.420 nan 0.000 0.268 211 P C 0.434 177.754 177.300 0.033 0.000 1.205 211 P CA 0.092 63.218 63.100 0.043 0.000 0.771 211 P CB 0.884 32.612 31.700 0.046 0.000 0.858 212 S N 1.728 117.435 115.700 0.012 0.000 2.419 212 S HA -0.186 4.325 4.470 0.067 0.000 0.233 212 S C 1.380 175.991 174.600 0.018 0.000 1.016 212 S CA 1.232 59.431 58.200 -0.003 0.000 0.974 212 S CB -1.039 62.145 63.200 -0.026 0.000 0.786 212 S HN 0.347 nan 8.310 nan 0.000 0.492 213 N N 2.276 120.991 118.700 0.026 0.000 2.573 213 N HA 0.194 4.975 4.740 0.067 0.000 0.187 213 N C 0.462 176.000 175.510 0.046 0.000 1.107 213 N CA 0.949 54.019 53.050 0.034 0.000 0.918 213 N CB -0.076 38.430 38.487 0.032 0.000 0.966 213 N HN 0.668 nan 8.380 nan 0.000 0.448 214 A N 0.437 123.288 122.820 0.051 0.000 3.106 214 A HA 0.109 4.470 4.320 0.067 0.000 0.227 214 A C -0.407 177.220 177.584 0.071 0.000 0.920 214 A CA -0.589 51.485 52.037 0.061 0.000 1.088 214 A CB -0.165 18.873 19.000 0.063 0.000 1.233 214 A HN 0.133 nan 8.150 nan 0.000 0.503 215 D N 0.244 120.689 120.400 0.075 0.000 2.881 215 D HA -0.037 4.643 4.640 0.067 0.000 0.240 215 D C 0.397 176.773 176.300 0.126 0.000 1.249 215 D CA 0.265 54.330 54.000 0.108 0.000 0.839 215 D CB -0.055 40.803 40.800 0.097 0.000 1.042 215 D HN 0.519 nan 8.370 nan 0.000 0.475 216 D N -1.043 119.408 120.400 0.084 0.000 2.269 216 D HA -0.171 4.510 4.640 0.067 0.000 0.208 216 D C 1.621 177.948 176.300 0.044 0.000 0.963 216 D CA -0.042 53.984 54.000 0.043 0.000 0.864 216 D CB -0.657 40.153 40.800 0.017 0.000 0.936 216 D HN 0.321 nan 8.370 nan 0.000 0.505 217 C N -0.270 119.095 119.300 0.107 0.000 2.476 217 C HA -0.097 4.404 4.460 0.067 0.000 0.278 217 C C 2.515 177.606 174.990 0.168 0.000 1.274 217 C CA 0.455 59.562 59.018 0.149 0.000 1.713 217 C CB -1.583 26.260 27.740 0.172 0.000 2.039 217 C HN 0.360 nan 8.230 nan 0.000 0.484 218 Y N 1.563 121.896 120.300 0.055 0.000 2.081 218 Y HA -0.237 4.353 4.550 0.067 0.000 0.280 218 Y C 2.638 178.551 175.900 0.021 0.000 1.163 218 Y CA 2.366 60.487 58.100 0.035 0.000 1.135 218 Y CB -0.496 37.977 38.460 0.022 0.000 0.970 218 Y HN 0.379 nan 8.280 nan 0.000 0.498 219 Q N -0.523 119.307 119.800 0.050 0.000 2.119 219 Q HA -0.128 4.252 4.340 0.067 0.000 0.201 219 Q C 2.436 178.360 176.000 -0.128 0.000 0.972 219 Q CA 1.547 57.316 55.803 -0.058 0.000 0.847 219 Q CB -0.579 28.166 28.738 0.011 0.000 0.903 219 Q HN 0.451 nan 8.270 nan 0.000 0.433 220 S N 1.037 116.652 115.700 -0.142 0.000 2.382 220 S HA -0.087 4.423 4.470 0.067 0.000 0.228 220 S C 1.813 176.340 174.600 -0.121 0.000 1.027 220 S CA 0.909 58.923 58.200 -0.310 0.000 0.991 220 S CB 0.036 62.900 63.200 -0.559 0.000 0.823 220 S HN 0.265 nan 8.310 nan 0.000 0.469 221 K N 1.303 121.745 120.400 0.070 0.000 2.057 221 K HA 0.064 4.425 4.320 0.067 0.000 0.206 221 K C 2.078 178.678 176.600 -0.001 0.000 1.050 221 K CA 0.725 57.114 56.287 0.171 0.000 0.935 221 K CB -0.710 31.842 32.500 0.087 0.000 0.715 221 K HN 0.355 nan 8.250 nan 0.000 0.439 222 L N 1.029 122.143 121.223 -0.181 0.000 2.012 222 L HA -0.221 4.159 4.340 0.067 0.000 0.210 222 L C 2.353 179.175 176.870 -0.081 0.000 1.073 222 L CA 1.582 56.311 54.840 -0.186 0.000 0.748 222 L CB -0.358 41.539 42.059 -0.269 0.000 0.891 222 L HN 0.209 nan 8.230 nan 0.000 0.431 223 K N -0.604 119.754 120.400 -0.069 0.000 2.366 223 K HA 0.021 4.382 4.320 0.067 0.000 0.198 223 K C 1.260 177.871 176.600 0.018 0.000 1.044 223 K CA 0.659 56.922 56.287 -0.041 0.000 0.973 223 K CB 0.110 32.565 32.500 -0.075 0.000 0.767 223 K HN 0.475 nan 8.250 nan 0.000 0.475 224 G N 2.526 111.386 108.800 0.100 0.000 2.148 224 G HA2 -0.283 3.717 3.960 0.067 0.000 0.254 224 G HA3 -0.283 3.717 3.960 0.067 0.000 0.254 224 G C -0.294 174.813 174.900 0.345 0.000 0.981 224 G CA 0.798 46.040 45.100 0.238 0.000 0.670 224 G HN 0.507 nan 8.290 nan 0.000 0.528 225 E N -1.063 119.194 120.200 0.095 0.000 2.390 225 E HA 0.622 5.012 4.350 0.067 0.000 0.277 225 E C -0.633 175.498 176.600 -0.783 0.000 0.939 225 E CA -1.464 54.858 56.400 -0.130 0.000 0.769 225 E CB 1.339 30.999 29.700 -0.067 0.000 1.251 225 E HN 0.440 nan 8.360 nan 0.000 0.450 226 L N 1.635 122.202 121.223 -1.093 0.000 2.559 226 L HA 0.195 4.575 4.340 0.067 0.000 0.274 226 L C -0.704 175.856 176.870 -0.516 0.000 1.205 226 L CA 1.154 55.357 54.840 -1.062 0.000 0.907 226 L CB 0.288 41.898 42.059 -0.749 0.000 1.153 226 L HN 0.699 nan 8.230 nan 0.000 0.490 227 T N 6.517 120.817 114.554 -0.424 0.000 3.209 227 T HA 0.366 4.756 4.350 0.067 0.000 0.366 227 T C -2.453 172.150 174.700 -0.162 0.000 1.293 227 T CA -0.766 61.191 62.100 -0.238 0.000 1.417 227 T CB 0.831 69.577 68.868 -0.203 0.000 1.013 227 T HN 0.406 nan 8.240 nan 0.000 0.572 228 P HA 0.204 nan 4.420 nan 0.000 0.273 228 P C -0.090 177.177 177.300 -0.055 0.000 1.250 228 P CA -0.635 62.418 63.100 -0.078 0.000 0.793 228 P CB 0.410 32.072 31.700 -0.063 0.000 1.011 229 N N 0.144 118.829 118.700 -0.024 0.000 2.359 229 N HA -0.058 4.722 4.740 0.067 0.000 0.261 229 N C 1.073 176.553 175.510 -0.050 0.000 1.267 229 N CA -0.021 53.024 53.050 -0.009 0.000 0.864 229 N CB 0.002 38.502 38.487 0.022 0.000 1.063 229 N HN 0.386 nan 8.380 nan 0.000 0.474 230 L N 1.918 123.094 121.223 -0.079 0.000 1.988 230 L HA -0.123 4.258 4.340 0.067 0.000 0.207 230 L C 0.235 176.883 176.870 -0.370 0.000 1.071 230 L CA 1.539 56.236 54.840 -0.238 0.000 0.744 230 L CB -0.093 41.796 42.059 -0.284 0.000 0.893 230 L HN 0.654 nan 8.230 nan 0.000 0.433 231 H N -1.105 117.966 119.070 0.003 0.000 2.463 231 H HA 0.287 4.883 4.556 0.067 0.000 0.332 231 H C -2.192 173.142 175.328 0.009 0.000 1.127 231 H CA -2.429 53.622 56.048 0.005 0.000 1.238 231 H CB 0.132 29.898 29.762 0.006 0.000 1.478 231 H HN -0.069 nan 8.280 nan 0.000 0.499 232 P HA -0.088 nan 4.420 nan 0.000 0.259 232 P C -2.431 174.920 177.300 0.085 0.000 1.155 232 P CA -0.454 62.692 63.100 0.077 0.000 0.759 232 P CB -0.201 31.539 31.700 0.066 0.000 0.753 233 P HA 0.139 nan 4.420 nan 0.000 0.275 233 P C -0.549 176.783 177.300 0.054 0.000 1.227 233 P CA 0.136 63.274 63.100 0.064 0.000 0.781 233 P CB 0.943 32.679 31.700 0.060 0.000 0.906 234 E N 1.229 121.457 120.200 0.046 0.000 2.145 234 E HA 0.519 4.909 4.350 0.067 0.000 0.270 234 E C -0.204 176.418 176.600 0.037 0.000 0.906 234 E CA -0.307 56.116 56.400 0.038 0.000 0.761 234 E CB 2.073 31.790 29.700 0.028 0.000 1.116 234 E HN 0.391 nan 8.360 nan 0.000 0.408 235 T N 0.958 115.537 114.554 0.041 0.000 2.886 235 T HA 0.232 4.622 4.350 0.067 0.000 0.330 235 T C 0.369 175.096 174.700 0.045 0.000 1.488 235 T CA -0.633 61.492 62.100 0.041 0.000 1.054 235 T CB 1.052 69.947 68.868 0.044 0.000 1.348 235 T HN 0.466 nan 8.240 nan 0.000 0.489 236 I N 2.870 123.466 120.570 0.043 0.000 2.756 236 I HA 0.292 4.502 4.170 0.067 0.000 0.262 236 I C 1.441 177.592 176.117 0.056 0.000 1.225 236 I CA 0.949 62.279 61.300 0.050 0.000 1.472 236 I CB -0.182 37.846 38.000 0.048 0.000 1.094 236 I HN 0.717 nan 8.210 nan 0.000 0.454 237 A N 1.213 124.065 122.820 0.053 0.000 3.004 237 A HA 0.057 4.417 4.320 0.067 0.000 0.286 237 A C 1.300 178.926 177.584 0.070 0.000 1.632 237 A CA -0.035 52.038 52.037 0.061 0.000 1.339 237 A CB -0.770 18.263 19.000 0.056 0.000 1.136 237 A HN 0.607 nan 8.150 nan 0.000 0.577 238 D N 1.413 121.857 120.400 0.074 0.000 2.312 238 D HA -0.110 4.571 4.640 0.067 0.000 0.211 238 D C 1.298 177.646 176.300 0.081 0.000 0.964 238 D CA 1.191 55.235 54.000 0.074 0.000 0.877 238 D CB -0.031 40.813 40.800 0.072 0.000 0.924 238 D HN 0.461 nan 8.370 nan 0.000 0.515 239 G N 1.129 109.983 108.800 0.089 0.000 2.650 239 G HA2 0.015 4.016 3.960 0.067 0.000 0.214 239 G HA3 0.015 4.016 3.960 0.067 0.000 0.214 239 G C 1.391 176.357 174.900 0.110 0.000 1.136 239 G CA 0.761 45.921 45.100 0.100 0.000 0.789 239 G HN 0.388 nan 8.290 nan 0.000 0.536 240 V N -3.174 116.800 119.914 0.101 0.000 2.909 240 V HA 0.442 4.603 4.120 0.067 0.000 0.362 240 V C 1.217 177.364 176.094 0.089 0.000 1.356 240 V CA -0.551 61.811 62.300 0.103 0.000 1.195 240 V CB 0.223 32.109 31.823 0.105 0.000 1.256 240 V HN 0.116 nan 8.190 nan 0.000 0.567 241 K N 0.604 121.053 120.400 0.082 0.000 2.366 241 K HA 0.201 4.561 4.320 0.067 0.000 0.198 241 K C 1.018 177.661 176.600 0.072 0.000 1.044 241 K CA 0.315 56.645 56.287 0.072 0.000 0.973 241 K CB 0.127 32.667 32.500 0.066 0.000 0.767 241 K HN 0.517 nan 8.250 nan 0.000 0.475 242 S N 0.977 116.727 115.700 0.083 0.000 2.573 242 S HA 0.072 4.583 4.470 0.067 0.000 0.277 242 S C 0.207 174.857 174.600 0.084 0.000 1.346 242 S CA -0.323 57.929 58.200 0.087 0.000 1.034 242 S CB 1.084 64.350 63.200 0.110 0.000 0.879 242 S HN 0.073 nan 8.310 nan 0.000 0.528 243 S N 1.376 117.122 115.700 0.076 0.000 2.672 243 S HA 0.498 5.008 4.470 0.067 0.000 0.276 243 S C 0.582 175.233 174.600 0.084 0.000 1.207 243 S CA -0.857 57.381 58.200 0.064 0.000 1.002 243 S CB 0.441 63.660 63.200 0.031 0.000 0.998 243 S HN 0.627 nan 8.310 nan 0.000 0.542 244 I N -0.317 120.299 120.570 0.077 0.000 3.004 244 I HA 0.717 4.928 4.170 0.067 0.000 0.287 244 I C 0.625 176.794 176.117 0.087 0.000 1.144 244 I CA -0.439 60.926 61.300 0.108 0.000 1.353 244 I CB -0.035 38.058 38.000 0.154 0.000 1.417 244 I HN 0.610 nan 8.210 nan 0.000 0.602 245 G N 2.423 111.290 108.800 0.111 0.000 3.176 245 G HA2 0.502 4.503 3.960 0.067 0.000 0.272 245 G HA3 0.502 4.503 3.960 0.067 0.000 0.272 245 G C 0.143 175.119 174.900 0.127 0.000 1.349 245 G CA -0.964 44.183 45.100 0.078 0.000 0.953 245 G HN 0.689 nan 8.290 nan 0.000 0.559 246 L N -0.054 121.220 121.223 0.085 0.000 2.156 246 L HA -0.003 4.377 4.340 0.067 0.000 0.208 246 L C 2.385 179.333 176.870 0.130 0.000 1.095 246 L CA 0.777 55.690 54.840 0.123 0.000 0.770 246 L CB -0.083 42.016 42.059 0.065 0.000 0.914 246 L HN 0.345 nan 8.230 nan 0.000 0.439 247 N N -1.000 117.745 118.700 0.075 0.000 2.290 247 N HA -0.096 4.684 4.740 0.067 0.000 0.179 247 N C 1.966 177.523 175.510 0.078 0.000 1.016 247 N CA 1.755 54.844 53.050 0.066 0.000 0.871 247 N CB -0.396 38.105 38.487 0.023 0.000 0.987 247 N HN 0.373 nan 8.380 nan 0.000 0.431 248 T N -2.442 112.167 114.554 0.092 0.000 3.035 248 T HA -0.064 4.326 4.350 0.067 0.000 0.259 248 T C 1.675 176.440 174.700 0.108 0.000 1.078 248 T CA -0.005 62.142 62.100 0.080 0.000 1.132 248 T CB -0.476 68.444 68.868 0.086 0.000 0.900 248 T HN 0.395 nan 8.240 nan 0.000 0.480 249 W N 3.100 124.406 121.300 0.011 0.000 2.302 249 W HA -0.128 4.574 4.660 0.070 0.000 0.320 249 W C -1.665 174.863 176.519 0.014 0.000 1.241 249 W CA 1.407 58.759 57.345 0.012 0.000 1.264 249 W CB -1.311 28.159 29.460 0.017 0.000 1.154 249 W HN 0.286 nan 8.180 nan 0.000 0.483 250 P HA -0.189 nan 4.420 nan 0.000 0.218 250 P C 1.675 178.731 177.300 -0.406 0.000 1.148 250 P CA 2.213 65.044 63.100 -0.448 0.000 0.822 250 P CB -0.316 31.386 31.700 0.003 0.000 0.784 251 I N -1.635 118.689 120.570 -0.410 0.000 2.233 251 I HA -0.177 4.033 4.170 0.067 0.000 0.243 251 I C 2.206 178.072 176.117 -0.420 0.000 1.093 251 I CA 1.176 62.106 61.300 -0.615 0.000 1.380 251 I CB -0.509 37.218 38.000 -0.455 0.000 1.067 251 I HN -0.149 nan 8.210 nan 0.000 0.413 252 I N 0.490 120.887 120.570 -0.289 0.000 2.163 252 I HA -0.316 3.894 4.170 0.067 0.000 0.243 252 I C 2.788 178.726 176.117 -0.298 0.000 1.085 252 I CA 1.339 62.531 61.300 -0.180 0.000 1.347 252 I CB -0.423 37.589 38.000 0.019 0.000 1.044 252 I HN 0.161 nan 8.210 nan 0.000 0.408 253 R N 0.794 120.896 120.500 -0.662 0.000 2.113 253 R HA -0.241 4.139 4.340 0.067 0.000 0.244 253 R C 1.617 177.700 176.300 -0.362 0.000 1.142 253 R CA 2.430 58.077 56.100 -0.755 0.000 0.953 253 R CB -0.180 29.345 30.300 -1.293 0.000 0.860 253 R HN 0.345 nan 8.270 nan 0.000 0.438 254 D N -0.720 119.491 120.400 -0.315 0.000 2.277 254 D HA 0.017 4.698 4.640 0.067 0.000 0.209 254 D C 1.624 177.836 176.300 -0.146 0.000 0.970 254 D CA 0.819 54.717 54.000 -0.169 0.000 0.874 254 D CB 0.302 41.070 40.800 -0.053 0.000 0.982 254 D HN 0.291 nan 8.370 nan 0.000 0.504 255 L N -0.047 121.055 121.223 -0.200 0.000 2.672 255 L HA 0.208 4.588 4.340 0.067 0.000 0.236 255 L C 0.258 177.058 176.870 -0.118 0.000 1.092 255 L CA 0.044 54.788 54.840 -0.161 0.000 0.887 255 L CB 1.107 43.035 42.059 -0.219 0.000 1.168 255 L HN -0.251 nan 8.230 nan 0.000 0.502 256 V N 1.341 121.195 119.914 -0.101 0.000 2.461 256 V HA 0.037 4.198 4.120 0.067 0.000 0.275 256 V C 0.808 176.905 176.094 0.005 0.000 1.047 256 V CA -0.083 62.196 62.300 -0.034 0.000 0.955 256 V CB 1.409 33.235 31.823 0.004 0.000 0.988 256 V HN 0.188 nan 8.190 nan 0.000 0.471 257 D N 2.378 122.799 120.400 0.035 0.000 2.084 257 D HA -0.030 4.650 4.640 0.067 0.000 0.196 257 D C 0.423 176.819 176.300 0.159 0.000 0.985 257 D CA 1.484 55.536 54.000 0.086 0.000 0.826 257 D CB 0.460 41.294 40.800 0.057 0.000 0.978 257 D HN 0.590 nan 8.370 nan 0.000 0.456 258 D N -1.200 119.365 120.400 0.275 0.000 2.583 258 D HA 0.303 4.983 4.640 0.067 0.000 0.248 258 D C -1.440 174.888 176.300 0.046 0.000 1.209 258 D CA -0.601 53.445 54.000 0.077 0.000 0.848 258 D CB 2.786 43.509 40.800 -0.129 0.000 1.431 258 D HN -0.321 nan 8.370 nan 0.000 0.436 259 V N 2.283 122.140 119.914 -0.096 0.000 2.407 259 V HA 0.449 4.610 4.120 0.067 0.000 0.291 259 V C -0.630 175.347 176.094 -0.195 0.000 1.018 259 V CA -0.700 61.618 62.300 0.030 0.000 0.842 259 V CB 0.993 32.964 31.823 0.248 0.000 0.996 259 V HN 0.334 nan 8.190 nan 0.000 0.426 260 F N 2.978 122.997 119.950 0.115 0.000 2.391 260 F HA 0.530 5.097 4.527 0.066 0.000 0.359 260 F C 1.043 176.849 175.800 0.011 0.000 1.122 260 F CA -0.480 57.549 58.000 0.049 0.000 1.120 260 F CB 1.625 40.625 39.000 -0.000 0.000 1.142 260 F HN 0.533 nan 8.300 nan 0.000 0.483 261 T N 1.061 115.643 114.554 0.046 0.000 2.907 261 T HA 0.781 5.171 4.350 0.067 0.000 0.284 261 T C -0.485 174.236 174.700 0.034 0.000 1.004 261 T CA -0.708 61.383 62.100 -0.014 0.000 1.063 261 T CB 1.487 70.250 68.868 -0.175 0.000 0.992 261 T HN 0.539 nan 8.240 nan 0.000 0.483 262 V N -0.199 119.732 119.914 0.030 0.000 2.925 262 V HA 0.842 5.002 4.120 0.067 0.000 0.311 262 V C 0.308 176.412 176.094 0.016 0.000 1.104 262 V CA -0.856 61.463 62.300 0.031 0.000 0.954 262 V CB 1.207 33.050 31.823 0.034 0.000 1.022 262 V HN 1.252 nan 8.190 nan 0.000 0.427 263 T N -0.614 113.948 114.554 0.012 0.000 2.816 263 T HA 0.382 4.773 4.350 0.067 0.000 0.282 263 T C 0.840 175.548 174.700 0.013 0.000 0.993 263 T CA -0.101 62.004 62.100 0.009 0.000 0.994 263 T CB 1.197 70.067 68.868 0.003 0.000 1.025 263 T HN 0.750 nan 8.240 nan 0.000 0.529 264 E N 0.829 121.038 120.200 0.014 0.000 2.058 264 E HA -0.152 4.239 4.350 0.067 0.000 0.194 264 E C 1.787 178.398 176.600 0.018 0.000 0.997 264 E CA 1.448 57.858 56.400 0.017 0.000 0.801 264 E CB -0.412 29.299 29.700 0.019 0.000 0.746 264 E HN 0.677 nan 8.360 nan 0.000 0.450 265 D N 0.781 121.191 120.400 0.017 0.000 2.144 265 D HA -0.132 4.549 4.640 0.067 0.000 0.199 265 D C 1.853 178.179 176.300 0.042 0.000 0.984 265 D CA 0.824 54.837 54.000 0.022 0.000 0.834 265 D CB -0.157 40.645 40.800 0.004 0.000 0.955 265 D HN 0.336 nan 8.370 nan 0.000 0.465 266 E N 0.010 120.229 120.200 0.031 0.000 2.110 266 E HA -0.105 4.286 4.350 0.067 0.000 0.193 266 E C 2.327 178.956 176.600 0.049 0.000 0.988 266 E CA 0.438 56.869 56.400 0.051 0.000 0.804 266 E CB 0.023 29.739 29.700 0.027 0.000 0.745 266 E HN 0.332 nan 8.360 nan 0.000 0.458 267 I N 1.082 121.660 120.570 0.014 0.000 2.252 267 I HA -0.266 3.944 4.170 0.067 0.000 0.245 267 I C 2.302 178.380 176.117 -0.066 0.000 1.102 267 I CA 1.116 62.402 61.300 -0.023 0.000 1.385 267 I CB -0.180 37.814 38.000 -0.009 0.000 1.064 267 I HN 0.001 nan 8.210 nan 0.000 0.414 268 K N 0.106 120.488 120.400 -0.031 0.000 2.009 268 K HA -0.248 4.112 4.320 0.067 0.000 0.210 268 K C 2.272 178.814 176.600 -0.097 0.000 1.049 268 K CA 1.861 58.112 56.287 -0.060 0.000 0.929 268 K CB -0.470 32.036 32.500 0.010 0.000 0.714 268 K HN 0.211 nan 8.250 nan 0.000 0.440 269 Y N 1.412 121.639 120.300 -0.120 0.000 2.165 269 Y HA -0.255 4.335 4.550 0.067 0.000 0.286 269 Y C 2.182 177.983 175.900 -0.164 0.000 1.155 269 Y CA 1.462 59.491 58.100 -0.119 0.000 1.164 269 Y CB -0.410 38.004 38.460 -0.076 0.000 0.978 269 Y HN 0.064 nan 8.280 nan 0.000 0.513 270 A N -0.978 121.699 122.820 -0.237 0.000 1.930 270 A HA -0.136 4.224 4.320 0.067 0.000 0.217 270 A C 2.207 179.532 177.584 -0.432 0.000 1.175 270 A CA 2.058 53.905 52.037 -0.317 0.000 0.627 270 A CB -1.225 17.688 19.000 -0.145 0.000 0.815 270 A HN 0.504 nan 8.150 nan 0.000 0.443 271 T N -0.440 113.825 114.554 -0.481 0.000 2.708 271 T HA -0.188 4.202 4.350 0.067 0.000 0.266 271 T C 2.078 176.062 174.700 -1.194 0.000 1.037 271 T CA 1.520 63.147 62.100 -0.789 0.000 1.146 271 T CB -0.261 68.131 68.868 -0.793 0.000 0.865 271 T HN 0.567 nan 8.240 nan 0.000 0.435 272 Q N -0.025 119.227 119.800 -0.915 0.000 2.084 272 Q HA -0.097 4.283 4.340 0.067 0.000 0.202 272 Q C 2.310 178.088 176.000 -0.369 0.000 0.978 272 Q CA 1.069 56.542 55.803 -0.549 0.000 0.844 272 Q CB -0.246 28.333 28.738 -0.264 0.000 0.898 272 Q HN 0.309 nan 8.270 nan 0.000 0.426 273 L N -0.146 120.772 121.223 -0.508 0.000 2.042 273 L HA -0.196 4.185 4.340 0.067 0.000 0.210 273 L C 2.218 178.902 176.870 -0.311 0.000 1.076 273 L CA 1.360 55.943 54.840 -0.428 0.000 0.749 273 L CB -0.601 41.117 42.059 -0.569 0.000 0.893 273 L HN 0.061 nan 8.230 nan 0.000 0.432 274 V N -1.923 117.770 119.914 -0.369 0.000 2.270 274 V HA -0.260 3.900 4.120 0.067 0.000 0.245 274 V C 2.263 178.292 176.094 -0.107 0.000 1.043 274 V CA 1.578 63.694 62.300 -0.307 0.000 1.014 274 V CB -0.838 30.770 31.823 -0.358 0.000 0.645 274 V HN 0.465 nan 8.190 nan 0.000 0.447 275 W N 0.916 122.135 121.300 -0.135 0.000 2.317 275 W HA -0.161 4.539 4.660 0.067 0.000 0.318 275 W C 2.546 179.013 176.519 -0.086 0.000 1.227 275 W CA 1.596 58.886 57.345 -0.091 0.000 1.269 275 W CB -1.223 28.196 29.460 -0.069 0.000 1.155 275 W HN 0.376 nan 8.180 nan 0.000 0.484 276 E N -0.619 119.668 120.200 0.145 0.000 2.076 276 E HA -0.136 4.254 4.350 0.067 0.000 0.190 276 E C 2.252 178.855 176.600 0.004 0.000 0.979 276 E CA 0.850 57.287 56.400 0.061 0.000 0.807 276 E CB -0.095 29.624 29.700 0.033 0.000 0.761 276 E HN -0.028 nan 8.360 nan 0.000 0.454 277 R N -0.218 120.254 120.500 -0.046 0.000 2.140 277 R HA 0.185 4.566 4.340 0.067 0.000 0.213 277 R C 1.835 178.093 176.300 -0.071 0.000 1.059 277 R CA 0.806 56.867 56.100 -0.065 0.000 1.000 277 R CB -0.021 30.221 30.300 -0.097 0.000 0.910 277 R HN 0.238 nan 8.270 nan 0.000 0.455 278 M N 0.401 119.945 119.600 -0.093 0.000 2.367 278 M HA 0.140 4.661 4.480 0.067 0.000 0.256 278 M C -0.304 175.984 176.300 -0.021 0.000 1.091 278 M CA 0.066 55.307 55.300 -0.097 0.000 1.049 278 M CB 0.618 33.083 32.600 -0.225 0.000 1.406 278 M HN -0.183 nan 8.290 nan 0.000 0.498 279 K N 1.234 121.645 120.400 0.018 0.000 3.117 279 K HA -0.126 4.234 4.320 0.067 0.000 0.269 279 K C -0.963 175.689 176.600 0.087 0.000 1.098 279 K CA 0.677 56.995 56.287 0.053 0.000 0.785 279 K CB -2.608 29.912 32.500 0.033 0.000 1.242 279 K HN 0.414 nan 8.250 nan 0.000 0.491 280 L N 0.917 122.205 121.223 0.108 0.000 2.333 280 L HA 0.328 4.709 4.340 0.067 0.000 0.280 280 L C 0.643 177.654 176.870 0.235 0.000 1.004 280 L CA -0.912 54.010 54.840 0.137 0.000 0.820 280 L CB 1.460 43.532 42.059 0.022 0.000 1.247 280 L HN -0.010 nan 8.230 nan 0.000 0.416 281 L N 6.210 127.556 121.223 0.205 0.000 2.423 281 L HA 0.300 4.680 4.340 0.067 0.000 0.249 281 L C 0.243 177.271 176.870 0.264 0.000 1.276 281 L CA -0.006 54.950 54.840 0.194 0.000 1.199 281 L CB -0.344 41.751 42.059 0.060 0.000 1.407 281 L HN 0.491 nan 8.230 nan 0.000 0.410 282 I N -0.120 120.673 120.570 0.372 0.000 2.662 282 I HA 0.335 4.546 4.170 0.067 0.000 0.291 282 I C 0.468 176.803 176.117 0.364 0.000 1.046 282 I CA -0.621 60.824 61.300 0.241 0.000 1.361 282 I CB 0.856 38.896 38.000 0.068 0.000 1.429 282 I HN 0.473 nan 8.210 nan 0.000 0.558 283 E N 4.183 124.514 120.200 0.219 0.000 2.318 283 E HA 0.353 4.744 4.350 0.067 0.000 0.265 283 E C -2.257 174.423 176.600 0.135 0.000 1.069 283 E CA -1.856 54.674 56.400 0.217 0.000 0.893 283 E CB 0.780 30.571 29.700 0.153 0.000 1.076 283 E HN 0.391 nan 8.360 nan 0.000 0.414 284 P HA -0.190 nan 4.420 nan 0.000 0.216 284 P C 1.002 178.315 177.300 0.021 0.000 1.150 284 P CA 1.543 64.658 63.100 0.025 0.000 0.843 284 P CB -0.051 31.681 31.700 0.054 0.000 0.787 285 T N -0.814 113.776 114.554 0.061 0.000 2.803 285 T HA -0.151 4.239 4.350 0.067 0.000 0.269 285 T C 1.804 176.540 174.700 0.060 0.000 1.052 285 T CA 1.585 63.726 62.100 0.069 0.000 1.136 285 T CB -0.762 68.165 68.868 0.099 0.000 0.864 285 T HN 0.127 nan 8.240 nan 0.000 0.467 286 A N 0.926 123.779 122.820 0.054 0.000 2.169 286 A HA 0.405 4.765 4.320 0.067 0.000 0.212 286 A C 2.407 179.986 177.584 -0.007 0.000 1.153 286 A CA 0.923 52.984 52.037 0.042 0.000 0.756 286 A CB -0.638 18.396 19.000 0.055 0.000 0.813 286 A HN 0.499 nan 8.150 nan 0.000 0.471 287 G N -0.747 108.022 108.800 -0.051 0.000 2.813 287 G HA2 0.113 4.114 3.960 0.067 0.000 0.209 287 G HA3 0.113 4.114 3.960 0.067 0.000 0.209 287 G C 1.261 176.127 174.900 -0.057 0.000 1.150 287 G CA 0.852 45.893 45.100 -0.098 0.000 0.785 287 G HN 0.233 nan 8.290 nan 0.000 0.535 288 V N 1.676 121.579 119.914 -0.019 0.000 2.282 288 V HA -0.158 4.003 4.120 0.067 0.000 0.249 288 V C 3.096 179.185 176.094 -0.008 0.000 1.057 288 V CA 2.226 64.527 62.300 0.002 0.000 1.032 288 V CB -0.953 30.889 31.823 0.032 0.000 0.645 288 V HN 0.405 nan 8.190 nan 0.000 0.447 289 G N -0.448 108.346 108.800 -0.009 0.000 2.418 289 G HA2 -0.240 3.761 3.960 0.067 0.000 0.217 289 G HA3 -0.240 3.761 3.960 0.067 0.000 0.217 289 G C 1.575 176.417 174.900 -0.097 0.000 1.158 289 G CA 1.104 46.182 45.100 -0.037 0.000 0.771 289 G HN 0.451 nan 8.290 nan 0.000 0.545 290 L N 1.309 122.501 121.223 -0.052 0.000 2.056 290 L HA 0.247 4.627 4.340 0.067 0.000 0.207 290 L C 3.059 179.864 176.870 -0.109 0.000 1.078 290 L CA 1.966 56.768 54.840 -0.064 0.000 0.749 290 L CB -0.702 41.371 42.059 0.024 0.000 0.901 290 L HN 0.226 nan 8.230 nan 0.000 0.433 291 A N -0.244 122.530 122.820 -0.076 0.000 1.917 291 A HA -0.219 4.141 4.320 0.067 0.000 0.219 291 A C 2.456 179.988 177.584 -0.087 0.000 1.182 291 A CA 2.146 54.153 52.037 -0.050 0.000 0.633 291 A CB -1.216 17.772 19.000 -0.019 0.000 0.819 291 A HN 0.599 nan 8.150 nan 0.000 0.448 292 A N -0.803 121.940 122.820 -0.130 0.000 1.898 292 A HA 0.033 4.393 4.320 0.067 0.000 0.216 292 A C 2.154 179.442 177.584 -0.493 0.000 1.181 292 A CA 1.654 53.580 52.037 -0.185 0.000 0.620 292 A CB -0.889 18.046 19.000 -0.109 0.000 0.819 292 A HN 0.453 nan 8.150 nan 0.000 0.442 293 V N 0.023 119.515 119.914 -0.703 0.000 2.720 293 V HA -0.162 3.999 4.120 0.067 0.000 0.256 293 V C 2.029 177.807 176.094 -0.525 0.000 1.082 293 V CA 1.571 63.199 62.300 -1.121 0.000 1.101 293 V CB -0.613 30.690 31.823 -0.866 0.000 0.693 293 V HN 0.543 nan 8.190 nan 0.000 0.479 294 L N 0.101 121.167 121.223 -0.261 0.000 2.607 294 L HA 0.177 4.557 4.340 0.067 0.000 0.228 294 L C 1.310 178.156 176.870 -0.041 0.000 1.123 294 L CA -0.025 54.757 54.840 -0.097 0.000 0.890 294 L CB -0.139 41.911 42.059 -0.016 0.000 1.103 294 L HN 0.407 nan 8.230 nan 0.000 0.468 295 S N -1.280 114.390 115.700 -0.049 0.000 2.600 295 S HA 0.027 4.538 4.470 0.067 0.000 0.265 295 S C 0.888 175.530 174.600 0.070 0.000 1.325 295 S CA -0.442 57.773 58.200 0.026 0.000 1.002 295 S CB 1.572 64.811 63.200 0.065 0.000 0.921 295 S HN 0.145 nan 8.310 nan 0.000 0.554 296 Q N 0.510 120.361 119.800 0.086 0.000 2.096 296 Q HA -0.201 4.179 4.340 0.067 0.000 0.204 296 Q C 1.925 178.028 176.000 0.172 0.000 0.982 296 Q CA 2.389 58.251 55.803 0.098 0.000 0.850 296 Q CB -0.693 28.089 28.738 0.074 0.000 0.901 296 Q HN 0.999 nan 8.270 nan 0.000 0.422 297 H N -0.900 118.238 119.070 0.113 0.000 2.389 297 H HA -0.084 4.513 4.556 0.068 0.000 0.299 297 H C 1.381 176.849 175.328 0.232 0.000 1.081 297 H CA 1.536 57.687 56.048 0.171 0.000 1.345 297 H CB -0.642 29.242 29.762 0.204 0.000 1.393 297 H HN 0.385 nan 8.280 nan 0.000 0.520 298 F N 1.330 121.188 119.950 -0.152 0.000 2.333 298 F HA -0.134 4.433 4.527 0.066 0.000 0.300 298 F C 2.259 177.931 175.800 -0.214 0.000 1.083 298 F CA 1.061 58.775 58.000 -0.477 0.000 1.395 298 F CB -0.105 38.451 39.000 -0.739 0.000 1.056 298 F HN 0.250 nan 8.300 nan 0.000 0.529 299 Q N -0.706 119.124 119.800 0.050 0.000 2.308 299 Q HA -0.215 4.165 4.340 0.067 0.000 0.209 299 Q C 1.787 177.774 176.000 -0.022 0.000 0.985 299 Q CA 1.850 57.670 55.803 0.028 0.000 0.881 299 Q CB -0.444 28.327 28.738 0.055 0.000 0.917 299 Q HN 0.501 nan 8.270 nan 0.000 0.443 300 T N -3.158 111.380 114.554 -0.028 0.000 3.107 300 T HA 0.181 4.571 4.350 0.067 0.000 0.249 300 T C 0.586 175.210 174.700 -0.126 0.000 1.096 300 T CA -0.334 61.749 62.100 -0.029 0.000 1.012 300 T CB 0.107 69.013 68.868 0.063 0.000 0.977 300 T HN -0.148 nan 8.240 nan 0.000 0.527 301 V N 3.167 122.882 119.914 -0.331 0.000 2.521 301 V HA 0.225 4.386 4.120 0.067 0.000 0.286 301 V C 1.034 177.019 176.094 -0.182 0.000 1.034 301 V CA -0.480 61.583 62.300 -0.395 0.000 1.045 301 V CB 0.605 31.823 31.823 -1.008 0.000 0.974 301 V HN 0.651 nan 8.190 nan 0.000 0.480 302 S N 7.290 122.941 115.700 -0.083 0.000 2.571 302 S HA 0.020 4.531 4.470 0.067 0.000 0.298 302 S C -1.170 173.418 174.600 -0.020 0.000 1.280 302 S CA -0.402 57.779 58.200 -0.032 0.000 1.052 302 S CB 0.601 63.798 63.200 -0.006 0.000 0.799 302 S HN 0.683 nan 8.310 nan 0.000 0.501 303 P HA 0.010 nan 4.420 nan 0.000 0.230 303 P C 0.995 178.306 177.300 0.019 0.000 1.158 303 P CA 0.541 63.647 63.100 0.010 0.000 0.769 303 P CB 0.086 31.792 31.700 0.010 0.000 0.807 304 E N -0.276 119.933 120.200 0.014 0.000 2.204 304 E HA -0.047 4.344 4.350 0.067 0.000 0.194 304 E C 0.626 177.242 176.600 0.028 0.000 0.989 304 E CA 0.709 57.120 56.400 0.018 0.000 0.824 304 E CB -0.446 29.260 29.700 0.011 0.000 0.756 304 E HN 0.136 nan 8.360 nan 0.000 0.477 305 V N 2.911 122.847 119.914 0.036 0.000 2.157 305 V HA -0.003 4.157 4.120 0.067 0.000 0.241 305 V C 1.344 177.492 176.094 0.091 0.000 1.349 305 V CA 0.317 62.656 62.300 0.065 0.000 1.319 305 V CB 0.106 31.986 31.823 0.095 0.000 1.421 305 V HN -0.018 nan 8.190 nan 0.000 0.501 306 K N 2.114 122.560 120.400 0.076 0.000 2.168 306 K HA 0.141 4.501 4.320 0.067 0.000 0.201 306 K C 0.772 177.439 176.600 0.112 0.000 1.049 306 K CA 0.718 57.054 56.287 0.082 0.000 0.974 306 K CB 0.250 32.789 32.500 0.064 0.000 0.792 306 K HN 0.477 nan 8.250 nan 0.000 0.463 307 N N 1.295 120.077 118.700 0.137 0.000 2.500 307 N HA 0.188 4.968 4.740 0.067 0.000 0.236 307 N C -0.990 174.641 175.510 0.201 0.000 1.022 307 N CA -0.003 53.200 53.050 0.255 0.000 0.935 307 N CB 0.835 39.441 38.487 0.198 0.000 1.147 307 N HN 0.089 nan 8.380 nan 0.000 0.512 308 I N 1.278 121.965 120.570 0.195 0.000 2.355 308 I HA 0.196 4.406 4.170 0.067 0.000 0.288 308 I C 0.076 176.226 176.117 0.054 0.000 0.999 308 I CA -0.799 60.557 61.300 0.095 0.000 1.163 308 I CB 1.667 39.692 38.000 0.041 0.000 1.316 308 I HN 0.335 nan 8.210 nan 0.000 0.454 309 C N 8.409 127.726 119.300 0.028 0.000 2.325 309 C HA 0.557 5.057 4.460 0.067 0.000 0.347 309 C C 0.108 175.043 174.990 -0.090 0.000 1.263 309 C CA -0.473 58.532 59.018 -0.021 0.000 1.806 309 C CB -0.948 26.780 27.740 -0.020 0.000 2.405 309 C HN 0.621 nan 8.230 nan 0.000 0.537 310 I N 6.978 127.437 120.570 -0.185 0.000 2.339 310 I HA 0.275 4.485 4.170 0.067 0.000 0.290 310 I C -0.147 175.947 176.117 -0.038 0.000 0.994 310 I CA -0.490 60.727 61.300 -0.139 0.000 1.191 310 I CB 1.628 39.500 38.000 -0.214 0.000 1.343 310 I HN 0.306 nan 8.210 nan 0.000 0.458 311 V N 7.649 127.547 119.914 -0.025 0.000 2.405 311 V HA 0.140 4.301 4.120 0.067 0.000 0.264 311 V C 0.428 176.532 176.094 0.017 0.000 1.048 311 V CA -0.290 61.998 62.300 -0.020 0.000 0.966 311 V CB 0.705 32.475 31.823 -0.089 0.000 1.015 311 V HN 0.480 nan 8.190 nan 0.000 0.477 312 L N 5.513 126.765 121.223 0.048 0.000 2.356 312 L HA 0.190 4.571 4.340 0.067 0.000 0.282 312 L C 1.453 178.350 176.870 0.045 0.000 1.132 312 L CA -0.062 54.802 54.840 0.040 0.000 0.923 312 L CB 0.789 42.853 42.059 0.009 0.000 1.278 312 L HN 0.848 nan 8.230 nan 0.000 0.436 313 S N 0.368 116.124 115.700 0.092 0.000 2.527 313 S HA 0.217 4.728 4.470 0.067 0.000 0.222 313 S C 0.800 175.577 174.600 0.294 0.000 0.985 313 S CA 0.143 58.474 58.200 0.220 0.000 0.921 313 S CB 0.420 63.754 63.200 0.222 0.000 0.772 313 S HN 0.643 nan 8.310 nan 0.000 0.529 314 G N -1.158 107.741 108.800 0.166 0.000 2.673 314 G HA2 0.519 4.519 3.960 0.067 0.000 0.292 314 G HA3 0.519 4.519 3.960 0.067 0.000 0.292 314 G C -0.224 174.742 174.900 0.109 0.000 1.450 314 G CA -0.238 44.944 45.100 0.136 0.000 0.837 314 G HN 0.359 nan 8.290 nan 0.000 0.505 315 G N -0.395 108.471 108.800 0.110 0.000 3.979 315 G HA2 0.187 4.187 3.960 0.067 0.000 0.287 315 G HA3 0.187 4.187 3.960 0.067 0.000 0.287 315 G C -0.057 174.908 174.900 0.109 0.000 1.011 315 G CA -0.293 44.881 45.100 0.123 0.000 0.818 315 G HN 0.378 nan 8.290 nan 0.000 0.470 316 N N 1.459 120.217 118.700 0.098 0.000 2.968 316 N HA 0.284 5.065 4.740 0.067 0.000 0.271 316 N C -0.896 174.663 175.510 0.081 0.000 1.174 316 N CA 0.147 53.244 53.050 0.079 0.000 1.096 316 N CB 1.692 40.221 38.487 0.070 0.000 1.403 316 N HN 0.106 nan 8.380 nan 0.000 0.522 317 V N 0.871 120.831 119.914 0.076 0.000 2.769 317 V HA 0.325 4.485 4.120 0.067 0.000 0.312 317 V C -0.951 175.156 176.094 0.023 0.000 1.061 317 V CA -0.991 61.354 62.300 0.075 0.000 0.931 317 V CB 1.946 33.850 31.823 0.135 0.000 1.010 317 V HN 0.313 nan 8.190 nan 0.000 0.433 318 D N 5.151 125.562 120.400 0.018 0.000 2.390 318 D HA 0.251 4.931 4.640 0.067 0.000 0.249 318 D C 0.853 177.122 176.300 -0.053 0.000 1.144 318 D CA 0.053 54.047 54.000 -0.011 0.000 0.880 318 D CB 1.272 42.072 40.800 0.001 0.000 1.182 318 D HN 0.403 nan 8.370 nan 0.000 0.451 319 L N 1.263 122.443 121.223 -0.071 0.000 2.202 319 L HA -0.059 4.321 4.340 0.067 0.000 0.205 319 L C 2.420 179.228 176.870 -0.105 0.000 1.083 319 L CA 0.873 55.642 54.840 -0.118 0.000 0.790 319 L CB -0.482 41.513 42.059 -0.106 0.000 0.942 319 L HN 0.513 nan 8.230 nan 0.000 0.452 320 T N -3.768 110.746 114.554 -0.066 0.000 2.951 320 T HA -0.077 4.313 4.350 0.067 0.000 0.268 320 T C 1.161 175.837 174.700 -0.040 0.000 1.073 320 T CA 0.404 62.474 62.100 -0.051 0.000 1.134 320 T CB -0.161 68.686 68.868 -0.035 0.000 0.884 320 T HN 0.121 nan 8.240 nan 0.000 0.479 321 S N 1.406 117.086 115.700 -0.034 0.000 2.513 321 S HA 0.661 5.171 4.470 0.067 0.000 0.276 321 S C -0.364 174.229 174.600 -0.012 0.000 1.254 321 S CA -0.947 57.246 58.200 -0.012 0.000 1.053 321 S CB 0.182 63.386 63.200 0.006 0.000 0.958 321 S HN 0.602 nan 8.310 nan 0.000 0.491 322 L N 2.514 123.743 121.223 0.009 0.000 2.741 322 L HA 0.920 5.300 4.340 0.067 0.000 0.256 322 L C -1.041 175.863 176.870 0.056 0.000 1.084 322 L CA -0.809 54.051 54.840 0.033 0.000 1.021 322 L CB 1.036 43.097 42.059 0.002 0.000 1.588 322 L HN 0.773 nan 8.230 nan 0.000 0.368 323 S N 0.000 115.746 115.700 0.076 0.000 2.498 323 S HA 0.000 4.510 4.470 0.067 0.000 0.327 323 S CA 0.000 58.242 58.200 0.070 0.000 1.107 323 S CB 0.000 63.246 63.200 0.076 0.000 0.593 323 S HN 0.000 nan 8.310 nan 0.000 0.517