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 1k8k_1_D DATA FIRST_RESID 1 DATA SEQUENCE MILLEVNNRI IEETLALKFE NAAAGNKPEA VEVTFADFDG VLYHISNPNG DATA SEQUENCE DKTKVMVSIS LKFYKELQAH GADELLKRVY GSYLVNPESG YNVSLLYDLE DATA SEQUENCE NLPASKDSIV HQAGMLKRNC FASVFEKYFQ FQEEGKEGEN RAVIHYRDDE DATA SEQUENCE TMYVESKKDR VTVVFSTVFK DDDDVVIGKV FMQEFKEGRR ASHTAPQVLF DATA SEQUENCE SHREPPLELK DTDAAVGDNI GYITFVLFPR HTNASARDNT INLIHTFRDY DATA SEQUENCE LHYHIKCSKA YIHTRMRAKT SDFLKVLNRA RPDA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.465 176.300 0.276 0.000 1.140 1 M CA 0.000 55.395 55.300 0.159 0.000 0.988 1 M CB 0.000 32.666 32.600 0.110 0.000 1.302 2 I N 2.684 123.424 120.570 0.283 0.000 2.260 2 I HA 0.034 4.204 4.170 0.000 0.000 0.237 2 I C 0.564 177.024 176.117 0.573 0.000 1.075 2 I CA 0.573 62.139 61.300 0.443 0.000 1.376 2 I CB 0.014 38.186 38.000 0.287 0.000 1.107 2 I HN 0.533 nan 8.210 nan 0.000 0.420 3 L N 2.369 123.831 121.223 0.399 0.000 2.397 3 L HA 0.199 4.539 4.340 0.000 0.000 0.271 3 L C -0.215 176.750 176.870 0.157 0.000 1.148 3 L CA -0.240 54.816 54.840 0.360 0.000 0.825 3 L CB 0.701 42.855 42.059 0.158 0.000 1.117 3 L HN 0.148 nan 8.230 nan 0.000 0.456 4 L N 2.750 124.027 121.223 0.090 0.000 2.417 4 L HA 0.165 4.505 4.340 0.000 0.000 0.268 4 L C 0.551 177.407 176.870 -0.024 0.000 1.158 4 L CA -0.255 54.528 54.840 -0.094 0.000 0.819 4 L CB 0.536 42.474 42.059 -0.202 0.000 1.112 4 L HN 0.611 nan 8.230 nan 0.000 0.458 5 E N 1.015 121.215 120.200 -0.000 0.000 2.374 5 E HA 0.078 4.428 4.350 0.000 0.000 0.260 5 E C 0.454 177.093 176.600 0.065 0.000 1.101 5 E CA -0.506 55.917 56.400 0.038 0.000 0.907 5 E CB 1.575 31.301 29.700 0.044 0.000 1.014 5 E HN 0.359 nan 8.360 nan 0.000 0.427 6 V N 1.031 120.994 119.914 0.082 0.000 2.685 6 V HA -0.088 4.032 4.120 0.000 0.000 0.244 6 V C 0.777 176.954 176.094 0.137 0.000 1.054 6 V CA 0.643 63.023 62.300 0.134 0.000 1.076 6 V CB -0.481 31.438 31.823 0.160 0.000 0.725 6 V HN 0.655 nan 8.190 nan 0.000 0.467 7 N N 1.505 120.253 118.700 0.079 0.000 2.515 7 N HA 0.037 4.777 4.740 0.000 0.000 0.279 7 N C -0.572 174.960 175.510 0.037 0.000 1.164 7 N CA -0.282 52.791 53.050 0.038 0.000 0.982 7 N CB 0.812 39.288 38.487 -0.019 0.000 1.170 7 N HN 0.207 nan 8.380 nan 0.000 0.474 8 N N 0.902 119.607 118.700 0.009 0.000 2.414 8 N HA 0.105 4.845 4.740 0.000 0.000 0.256 8 N C 0.542 175.999 175.510 -0.089 0.000 1.029 8 N CA -0.254 52.780 53.050 -0.027 0.000 0.948 8 N CB 0.970 39.420 38.487 -0.062 0.000 1.102 8 N HN 0.489 nan 8.380 nan 0.000 0.496 9 R N 3.009 123.453 120.500 -0.092 0.000 2.115 9 R HA 0.041 4.382 4.340 0.000 0.000 0.230 9 R C 1.767 177.948 176.300 -0.198 0.000 1.111 9 R CA 1.001 57.030 56.100 -0.118 0.000 0.976 9 R CB 0.149 30.395 30.300 -0.091 0.000 0.870 9 R HN 0.634 nan 8.270 nan 0.000 0.445 10 I N 0.523 120.917 120.570 -0.294 0.000 2.252 10 I HA -0.270 3.900 4.170 0.000 0.000 0.245 10 I C 2.172 178.002 176.117 -0.479 0.000 1.102 10 I CA 1.294 62.296 61.300 -0.498 0.000 1.385 10 I CB -0.173 37.256 38.000 -0.952 0.000 1.064 10 I HN 0.115 nan 8.210 nan 0.000 0.414 11 I N 0.661 121.013 120.570 -0.364 0.000 2.142 11 I HA -0.294 3.876 4.170 0.000 0.000 0.240 11 I C 2.493 178.462 176.117 -0.246 0.000 1.078 11 I CA 1.639 62.793 61.300 -0.243 0.000 1.343 11 I CB -0.353 37.537 38.000 -0.183 0.000 1.046 11 I HN 0.219 nan 8.210 nan 0.000 0.405 12 E N 0.518 120.595 120.200 -0.204 0.000 2.051 12 E HA -0.237 4.113 4.350 0.000 0.000 0.192 12 E C 2.105 178.581 176.600 -0.208 0.000 0.991 12 E CA 1.299 57.589 56.400 -0.183 0.000 0.799 12 E CB -0.080 29.557 29.700 -0.106 0.000 0.748 12 E HN 0.526 nan 8.360 nan 0.000 0.449 13 E N 0.091 120.173 120.200 -0.197 0.000 2.106 13 E HA -0.118 4.232 4.350 0.000 0.000 0.192 13 E C 2.119 178.586 176.600 -0.221 0.000 0.984 13 E CA 1.246 57.536 56.400 -0.184 0.000 0.806 13 E CB -0.047 29.557 29.700 -0.160 0.000 0.750 13 E HN 0.181 nan 8.360 nan 0.000 0.458 14 T N 1.840 116.237 114.554 -0.262 0.000 2.708 14 T HA -0.110 4.240 4.350 0.000 0.000 0.266 14 T C 2.016 176.514 174.700 -0.336 0.000 1.037 14 T CA 0.824 62.766 62.100 -0.264 0.000 1.146 14 T CB -0.177 68.535 68.868 -0.260 0.000 0.865 14 T HN 0.078 nan 8.240 nan 0.000 0.435 15 L N 0.671 121.618 121.223 -0.461 0.000 2.056 15 L HA -0.038 4.303 4.340 0.000 0.000 0.207 15 L C 3.107 179.429 176.870 -0.914 0.000 1.078 15 L CA 1.104 55.433 54.840 -0.851 0.000 0.749 15 L CB -0.749 40.712 42.059 -0.996 0.000 0.901 15 L HN 0.249 nan 8.230 nan 0.000 0.433 16 A N 0.256 122.777 122.820 -0.498 0.000 1.892 16 A HA -0.269 4.051 4.320 0.000 0.000 0.218 16 A C 2.220 179.701 177.584 -0.172 0.000 1.188 16 A CA 2.033 53.918 52.037 -0.254 0.000 0.631 16 A CB -0.779 18.135 19.000 -0.143 0.000 0.822 16 A HN 0.349 nan 8.150 nan 0.000 0.447 17 L N -0.603 120.510 121.223 -0.184 0.000 2.046 17 L HA -0.125 4.215 4.340 0.000 0.000 0.208 17 L C 2.155 178.976 176.870 -0.083 0.000 1.077 17 L CA 2.115 56.889 54.840 -0.110 0.000 0.747 17 L CB -0.408 41.587 42.059 -0.107 0.000 0.896 17 L HN 0.164 nan 8.230 nan 0.000 0.432 18 K N -0.703 119.609 120.400 -0.147 0.000 2.097 18 K HA -0.111 4.209 4.320 0.000 0.000 0.206 18 K C 2.109 178.791 176.600 0.137 0.000 1.049 18 K CA 1.274 57.532 56.287 -0.049 0.000 0.933 18 K CB -0.505 31.930 32.500 -0.108 0.000 0.717 18 K HN 0.286 nan 8.250 nan 0.000 0.442 19 F N 1.512 121.426 119.950 -0.060 0.000 2.186 19 F HA -0.077 4.450 4.527 0.000 0.000 0.299 19 F C 2.445 178.225 175.800 -0.032 0.000 1.090 19 F CA 0.661 58.631 58.000 -0.049 0.000 1.307 19 F CB -0.912 38.043 39.000 -0.075 0.000 1.019 19 F HN 0.234 nan 8.300 nan 0.000 0.489 20 E N 0.120 120.411 120.200 0.150 0.000 2.072 20 E HA -0.183 4.167 4.350 0.000 0.000 0.191 20 E C 1.985 178.617 176.600 0.053 0.000 0.985 20 E CA 1.062 57.506 56.400 0.074 0.000 0.801 20 E CB -0.027 29.695 29.700 0.036 0.000 0.750 20 E HN 0.214 nan 8.360 nan 0.000 0.452 21 N N 0.309 119.038 118.700 0.048 0.000 2.216 21 N HA -0.100 4.640 4.740 0.000 0.000 0.183 21 N C 1.644 177.180 175.510 0.044 0.000 1.017 21 N CA 1.093 54.164 53.050 0.035 0.000 0.861 21 N CB -0.175 38.325 38.487 0.022 0.000 0.986 21 N HN 0.224 nan 8.380 nan 0.000 0.428 22 A N 1.227 124.089 122.820 0.070 0.000 1.858 22 A HA 0.003 4.323 4.320 0.000 0.000 0.216 22 A C 2.371 179.977 177.584 0.036 0.000 1.190 22 A CA 1.937 54.011 52.037 0.061 0.000 0.617 22 A CB -0.902 18.152 19.000 0.089 0.000 0.827 22 A HN 0.295 nan 8.150 nan 0.000 0.443 23 A N -0.295 122.547 122.820 0.036 0.000 1.978 23 A HA 0.149 4.469 4.320 0.000 0.000 0.220 23 A C 2.374 179.967 177.584 0.016 0.000 1.170 23 A CA 2.017 54.065 52.037 0.018 0.000 0.636 23 A CB -0.840 18.171 19.000 0.018 0.000 0.810 23 A HN 1.112 nan 8.150 nan 0.000 0.448 24 A N -1.992 120.840 122.820 0.020 0.000 2.119 24 A HA 0.365 4.685 4.320 0.000 0.000 0.217 24 A C 1.922 179.513 177.584 0.012 0.000 1.153 24 A CA 1.432 53.477 52.037 0.014 0.000 0.692 24 A CB -0.812 18.197 19.000 0.014 0.000 0.799 24 A HN 1.920 nan 8.150 nan 0.000 0.458 25 G N -1.063 107.746 108.800 0.014 0.000 2.141 25 G HA2 -0.214 3.746 3.960 0.000 0.000 0.231 25 G HA3 -0.214 3.746 3.960 0.000 0.000 0.231 25 G C -0.156 174.751 174.900 0.012 0.000 0.984 25 G CA 0.073 45.181 45.100 0.012 0.000 0.660 25 G HN 0.482 nan 8.290 nan 0.000 0.525 26 N N 0.752 119.461 118.700 0.014 0.000 2.467 26 N HA 0.392 5.132 4.740 0.000 0.000 0.262 26 N C 0.527 176.045 175.510 0.014 0.000 1.234 26 N CA -0.077 52.980 53.050 0.013 0.000 0.952 26 N CB 0.491 38.985 38.487 0.012 0.000 1.158 26 N HN 0.121 nan 8.380 nan 0.000 0.463 27 K N 1.533 121.940 120.400 0.011 0.000 2.326 27 K HA 0.271 4.591 4.320 0.000 0.000 0.275 27 K C -2.091 174.518 176.600 0.014 0.000 1.018 27 K CA -1.212 55.082 56.287 0.012 0.000 0.962 27 K CB -0.120 32.385 32.500 0.009 0.000 0.953 27 K HN 0.417 nan 8.250 nan 0.000 0.475 28 P HA 0.178 nan 4.420 nan 0.000 0.279 28 P C -0.362 176.945 177.300 0.011 0.000 1.239 28 P CA -0.212 62.899 63.100 0.019 0.000 0.789 28 P CB 0.794 32.510 31.700 0.027 0.000 0.933 29 E N 0.749 120.952 120.200 0.006 0.000 2.283 29 E HA 0.467 4.817 4.350 0.000 0.000 0.271 29 E C 0.000 176.599 176.600 -0.001 0.000 1.031 29 E CA -0.768 55.633 56.400 0.000 0.000 0.868 29 E CB 1.648 31.344 29.700 -0.006 0.000 1.094 29 E HN 0.494 nan 8.360 nan 0.000 0.401 30 A N 1.520 124.339 122.820 -0.001 0.000 2.445 30 A HA 0.265 4.585 4.320 0.000 0.000 0.242 30 A C -0.205 177.374 177.584 -0.009 0.000 1.075 30 A CA -0.228 51.807 52.037 -0.002 0.000 0.777 30 A CB 0.595 19.596 19.000 0.002 0.000 1.013 30 A HN 0.288 nan 8.150 nan 0.000 0.493 31 V N 1.307 121.213 119.914 -0.013 0.000 2.709 31 V HA 0.725 4.845 4.120 0.000 0.000 0.308 31 V C -1.173 174.915 176.094 -0.012 0.000 1.062 31 V CA -0.368 61.921 62.300 -0.019 0.000 0.901 31 V CB 1.940 33.741 31.823 -0.037 0.000 1.003 31 V HN 1.091 nan 8.190 nan 0.000 0.425 32 E N 4.638 124.848 120.200 0.016 0.000 2.432 32 E HA 0.609 4.959 4.350 0.000 0.000 0.272 32 E C -2.076 174.593 176.600 0.115 0.000 0.937 32 E CA -0.253 56.186 56.400 0.065 0.000 0.812 32 E CB 1.779 31.528 29.700 0.082 0.000 1.377 32 E HN 0.532 nan 8.360 nan 0.000 0.399 33 V N 3.303 123.325 119.914 0.180 0.000 2.577 33 V HA 0.601 4.721 4.120 0.000 0.000 0.303 33 V C -0.331 176.036 176.094 0.455 0.000 1.042 33 V CA -0.787 61.664 62.300 0.252 0.000 0.872 33 V CB 2.109 34.025 31.823 0.155 0.000 0.998 33 V HN 0.682 nan 8.190 nan 0.000 0.423 34 T N 6.244 121.020 114.554 0.371 0.000 2.792 34 T HA 0.850 5.200 4.350 0.000 0.000 0.280 34 T C -0.676 174.256 174.700 0.387 0.000 0.990 34 T CA -0.215 62.053 62.100 0.279 0.000 0.960 34 T CB 0.754 69.672 68.868 0.083 0.000 0.939 34 T HN 0.637 nan 8.240 nan 0.000 0.439 35 F N 0.266 120.291 119.950 0.124 0.000 2.779 35 F HA 0.906 5.433 4.527 0.000 0.000 0.316 35 F C -0.712 175.194 175.800 0.177 0.000 1.164 35 F CA -1.709 56.359 58.000 0.113 0.000 0.924 35 F CB 0.663 39.709 39.000 0.076 0.000 1.348 35 F HN 0.640 nan 8.300 nan 0.000 0.467 36 A N -0.077 122.901 122.820 0.263 0.000 2.347 36 A HA 0.794 5.114 4.320 0.000 0.000 0.301 36 A C -1.646 176.047 177.584 0.181 0.000 1.163 36 A CA -0.467 51.631 52.037 0.101 0.000 0.860 36 A CB 1.566 20.584 19.000 0.030 0.000 1.367 36 A HN 0.865 nan 8.150 nan 0.000 0.461 37 D N -1.581 118.826 120.400 0.013 0.000 2.610 37 D HA 0.517 5.157 4.640 0.000 0.000 0.271 37 D C -1.008 175.229 176.300 -0.105 0.000 1.174 37 D CA -0.273 53.691 54.000 -0.059 0.000 0.949 37 D CB 1.280 42.163 40.800 0.138 0.000 1.430 37 D HN 0.297 nan 8.370 nan 0.000 0.467 38 F N 0.837 120.857 119.950 0.118 0.000 2.539 38 F HA 0.065 4.593 4.527 0.000 0.000 0.340 38 F C 1.286 177.170 175.800 0.141 0.000 1.185 38 F CA 0.251 58.304 58.000 0.088 0.000 1.333 38 F CB 0.251 39.278 39.000 0.044 0.000 1.152 38 F HN 0.248 nan 8.300 nan 0.000 0.602 39 D N 0.579 121.182 120.400 0.339 0.000 2.947 39 D HA -0.146 4.494 4.640 0.000 0.000 0.224 39 D C 0.921 177.400 176.300 0.299 0.000 1.132 39 D CA 1.212 55.414 54.000 0.336 0.000 0.801 39 D CB -1.677 39.418 40.800 0.491 0.000 1.097 39 D HN 1.105 nan 8.370 nan 0.000 0.431 40 G N -1.371 107.537 108.800 0.180 0.000 2.179 40 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 40 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 40 G C 0.387 175.320 174.900 0.056 0.000 1.010 40 G CA 0.304 45.471 45.100 0.112 0.000 0.736 40 G HN 0.633 nan 8.290 nan 0.000 0.513 41 V N 0.438 120.367 119.914 0.025 0.000 2.583 41 V HA 0.647 4.767 4.120 0.000 0.000 0.287 41 V C 0.459 176.388 176.094 -0.274 0.000 1.051 41 V CA -0.344 61.866 62.300 -0.149 0.000 1.010 41 V CB 1.625 33.335 31.823 -0.189 0.000 0.988 41 V HN 0.467 nan 8.190 nan 0.000 0.478 42 L N 6.200 127.219 121.223 -0.339 0.000 2.362 42 L HA 0.624 4.964 4.340 0.000 0.000 0.275 42 L C -1.168 175.496 176.870 -0.342 0.000 0.998 42 L CA -0.097 54.580 54.840 -0.272 0.000 0.820 42 L CB 1.655 43.637 42.059 -0.128 0.000 1.270 42 L HN 0.550 nan 8.230 nan 0.000 0.415 43 Y N 3.041 123.138 120.300 -0.339 0.000 2.549 43 Y HA 0.553 5.103 4.550 0.000 0.000 0.339 43 Y C -0.445 175.185 175.900 -0.449 0.000 1.053 43 Y CA -0.581 57.193 58.100 -0.543 0.000 1.105 43 Y CB 1.789 39.497 38.460 -1.253 0.000 1.258 43 Y HN 0.569 nan 8.280 nan 0.000 0.478 44 H N 2.496 121.353 119.070 -0.354 0.000 2.877 44 H HA 0.550 5.106 4.556 0.000 0.000 0.347 44 H C -1.709 173.517 175.328 -0.171 0.000 1.042 44 H CA -0.719 55.156 56.048 -0.289 0.000 1.276 44 H CB 1.244 30.688 29.762 -0.530 0.000 1.681 44 H HN 0.623 nan 8.280 nan 0.000 0.521 45 I N 4.750 125.296 120.570 -0.040 0.000 2.389 45 I HA 0.240 4.410 4.170 0.000 0.000 0.288 45 I C -0.423 175.528 176.117 -0.276 0.000 0.999 45 I CA -0.230 61.004 61.300 -0.111 0.000 1.129 45 I CB 1.543 39.582 38.000 0.064 0.000 1.288 45 I HN 0.560 nan 8.210 nan 0.000 0.444 46 S N 3.563 119.069 115.700 -0.323 0.000 2.656 46 S HA 0.500 4.970 4.470 0.000 0.000 0.273 46 S C -1.068 173.445 174.600 -0.144 0.000 1.168 46 S CA -1.174 56.855 58.200 -0.284 0.000 0.817 46 S CB 1.600 64.502 63.200 -0.497 0.000 1.146 46 S HN 0.556 nan 8.310 nan 0.000 0.475 47 N N 2.386 121.030 118.700 -0.092 0.000 2.501 47 N HA 0.406 5.146 4.740 0.000 0.000 0.245 47 N C -2.822 172.661 175.510 -0.045 0.000 0.974 47 N CA -1.538 51.485 53.050 -0.045 0.000 0.941 47 N CB 1.114 39.589 38.487 -0.020 0.000 1.122 47 N HN 0.461 nan 8.380 nan 0.000 0.507 48 P HA 0.030 nan 4.420 nan 0.000 0.267 48 P C -0.465 176.825 177.300 -0.015 0.000 1.209 48 P CA 0.357 63.437 63.100 -0.034 0.000 0.763 48 P CB 0.462 32.142 31.700 -0.035 0.000 0.816 49 N N 2.419 121.115 118.700 -0.008 0.000 2.753 49 N HA -0.210 4.530 4.740 0.000 0.000 0.251 49 N C 0.965 176.476 175.510 0.000 0.000 1.097 49 N CA 1.520 54.569 53.050 -0.001 0.000 0.786 49 N CB -1.577 36.908 38.487 -0.002 0.000 1.137 49 N HN 0.844 nan 8.380 nan 0.000 0.566 50 G N -0.504 108.295 108.800 -0.001 0.000 2.159 50 G HA2 -0.328 3.632 3.960 0.000 0.000 0.256 50 G HA3 -0.328 3.632 3.960 0.000 0.000 0.256 50 G C -0.320 174.581 174.900 0.002 0.000 0.977 50 G CA 0.233 45.334 45.100 0.001 0.000 0.652 50 G HN 0.585 nan 8.290 nan 0.000 0.531 51 D N 0.729 121.129 120.400 0.001 0.000 2.359 51 D HA 0.304 4.944 4.640 0.000 0.000 0.250 51 D C 1.529 177.835 176.300 0.009 0.000 1.264 51 D CA -0.162 53.841 54.000 0.006 0.000 0.911 51 D CB 0.342 41.145 40.800 0.006 0.000 1.056 51 D HN 0.402 nan 8.370 nan 0.000 0.499 52 K N 1.219 121.626 120.400 0.011 0.000 2.515 52 K HA -0.062 4.258 4.320 0.000 0.000 0.196 52 K C 1.575 178.192 176.600 0.028 0.000 1.038 52 K CA 0.884 57.180 56.287 0.015 0.000 0.967 52 K CB 0.148 32.655 32.500 0.012 0.000 0.780 52 K HN 0.443 nan 8.250 nan 0.000 0.483 53 T N -2.044 112.529 114.554 0.031 0.000 3.107 53 T HA 0.135 4.485 4.350 0.000 0.000 0.249 53 T C 0.305 175.043 174.700 0.062 0.000 1.096 53 T CA -0.113 62.014 62.100 0.045 0.000 1.012 53 T CB 0.125 69.014 68.868 0.035 0.000 0.977 53 T HN -0.167 nan 8.240 nan 0.000 0.527 54 K N 0.875 121.307 120.400 0.053 0.000 2.345 54 K HA 0.688 5.008 4.320 0.000 0.000 0.255 54 K C -1.520 175.120 176.600 0.067 0.000 0.934 54 K CA -0.600 55.727 56.287 0.066 0.000 0.801 54 K CB 2.612 35.132 32.500 0.034 0.000 1.137 54 K HN -0.014 nan 8.250 nan 0.000 0.424 55 V N 4.063 124.050 119.914 0.121 0.000 2.444 55 V HA 0.459 4.580 4.120 0.000 0.000 0.294 55 V C -0.645 175.521 176.094 0.119 0.000 1.022 55 V CA -0.755 61.611 62.300 0.110 0.000 0.850 55 V CB 1.517 33.428 31.823 0.146 0.000 0.992 55 V HN 0.785 nan 8.190 nan 0.000 0.426 56 M N 5.655 125.260 119.600 0.008 0.000 2.364 56 M HA 0.708 5.188 4.480 0.000 0.000 0.334 56 M C -1.603 174.660 176.300 -0.063 0.000 1.107 56 M CA -0.483 54.792 55.300 -0.043 0.000 0.988 56 M CB 1.783 34.315 32.600 -0.113 0.000 1.673 56 M HN 0.428 nan 8.290 nan 0.000 0.441 57 V N 3.831 123.725 119.914 -0.032 0.000 2.378 57 V HA 0.508 4.628 4.120 0.000 0.000 0.288 57 V C -0.572 175.456 176.094 -0.110 0.000 1.016 57 V CA -0.477 61.799 62.300 -0.040 0.000 0.840 57 V CB 1.542 33.397 31.823 0.052 0.000 0.994 57 V HN 0.940 nan 8.190 nan 0.000 0.431 58 S N 5.142 120.734 115.700 -0.181 0.000 2.513 58 S HA 0.719 5.189 4.470 0.000 0.000 0.299 58 S C -0.596 173.932 174.600 -0.121 0.000 1.087 58 S CA -0.469 57.586 58.200 -0.243 0.000 1.012 58 S CB 2.065 64.939 63.200 -0.544 0.000 1.044 58 S HN 0.680 nan 8.310 nan 0.000 0.485 59 I N 2.107 122.661 120.570 -0.027 0.000 2.474 59 I HA 0.577 4.747 4.170 0.000 0.000 0.294 59 I C -0.687 175.436 176.117 0.010 0.000 1.005 59 I CA -0.261 61.020 61.300 -0.031 0.000 1.113 59 I CB 1.726 39.677 38.000 -0.080 0.000 1.289 59 I HN 0.621 nan 8.210 nan 0.000 0.436 60 S N 7.778 123.452 115.700 -0.044 0.000 2.552 60 S HA 0.709 5.179 4.470 0.000 0.000 0.314 60 S C -1.237 173.202 174.600 -0.270 0.000 1.099 60 S CA -0.557 57.532 58.200 -0.185 0.000 1.070 60 S CB 0.749 63.751 63.200 -0.330 0.000 0.998 60 S HN 0.449 nan 8.310 nan 0.000 0.474 61 L N 5.587 126.613 121.223 -0.329 0.000 2.356 61 L HA 0.564 4.904 4.340 0.000 0.000 0.277 61 L C 1.088 177.721 176.870 -0.395 0.000 0.996 61 L CA -0.381 54.166 54.840 -0.487 0.000 0.822 61 L CB 1.587 43.123 42.059 -0.871 0.000 1.256 61 L HN 0.629 nan 8.230 nan 0.000 0.413 62 K N 2.211 122.485 120.400 -0.209 0.000 2.280 62 K HA -0.096 4.224 4.320 0.000 0.000 0.202 62 K C 0.764 177.392 176.600 0.046 0.000 1.047 62 K CA 1.623 57.893 56.287 -0.029 0.000 0.942 62 K CB -0.141 32.413 32.500 0.090 0.000 0.739 62 K HN 0.659 nan 8.250 nan 0.000 0.457 63 F N -3.031 116.927 119.950 0.013 0.000 2.684 63 F HA 0.229 4.757 4.527 0.000 0.000 0.298 63 F C 1.363 177.156 175.800 -0.012 0.000 1.120 63 F CA -1.057 56.949 58.000 0.009 0.000 1.332 63 F CB -0.530 38.480 39.000 0.017 0.000 0.986 63 F HN -0.164 nan 8.300 nan 0.000 0.524 64 Y N 2.217 122.309 120.300 -0.346 0.000 2.207 64 Y HA -0.175 4.375 4.550 0.000 0.000 0.287 64 Y C 2.118 177.952 175.900 -0.111 0.000 1.156 64 Y CA 1.677 59.607 58.100 -0.285 0.000 1.182 64 Y CB -0.062 38.235 38.460 -0.271 0.000 0.979 64 Y HN -0.080 nan 8.280 nan 0.000 0.521 65 K N 0.639 120.995 120.400 -0.073 0.000 2.074 65 K HA -0.226 4.094 4.320 0.000 0.000 0.209 65 K C 1.878 178.390 176.600 -0.147 0.000 1.048 65 K CA 1.998 58.225 56.287 -0.100 0.000 0.926 65 K CB -0.513 31.979 32.500 -0.014 0.000 0.713 65 K HN 0.576 nan 8.250 nan 0.000 0.444 66 E N 0.583 120.748 120.200 -0.058 0.000 2.110 66 E HA -0.100 4.250 4.350 0.000 0.000 0.193 66 E C 2.149 178.729 176.600 -0.033 0.000 0.988 66 E CA 0.723 57.123 56.400 0.000 0.000 0.804 66 E CB -0.110 29.656 29.700 0.110 0.000 0.745 66 E HN 0.207 nan 8.360 nan 0.000 0.458 67 L N 0.623 121.741 121.223 -0.176 0.000 2.109 67 L HA -0.162 4.178 4.340 0.000 0.000 0.207 67 L C 2.726 179.407 176.870 -0.315 0.000 1.086 67 L CA 0.927 55.628 54.840 -0.233 0.000 0.760 67 L CB -0.322 41.508 42.059 -0.382 0.000 0.910 67 L HN 0.160 nan 8.230 nan 0.000 0.437 68 Q N 0.496 119.984 119.800 -0.520 0.000 2.170 68 Q HA -0.187 4.153 4.340 0.000 0.000 0.203 68 Q C 2.133 177.991 176.000 -0.236 0.000 0.976 68 Q CA 1.485 57.050 55.803 -0.396 0.000 0.858 68 Q CB -0.022 28.481 28.738 -0.392 0.000 0.907 68 Q HN 0.518 nan 8.270 nan 0.000 0.433 69 A N -0.442 122.216 122.820 -0.271 0.000 2.209 69 A HA -0.108 4.212 4.320 0.000 0.000 0.212 69 A C 0.494 177.758 177.584 -0.533 0.000 1.158 69 A CA 0.705 52.518 52.037 -0.373 0.000 0.742 69 A CB -0.116 18.619 19.000 -0.441 0.000 0.790 69 A HN 0.436 nan 8.150 nan 0.000 0.472 70 H N -1.758 117.259 119.070 -0.089 0.000 2.549 70 H HA 0.329 4.885 4.556 0.000 0.000 0.253 70 H C 1.258 176.527 175.328 -0.098 0.000 1.170 70 H CA 0.300 56.306 56.048 -0.069 0.000 0.943 70 H CB 0.095 29.832 29.762 -0.041 0.000 1.849 70 H HN 0.535 nan 8.280 nan 0.000 0.603 71 G N 0.713 109.491 108.800 -0.036 0.000 2.175 71 G HA2 -0.357 3.604 3.960 0.000 0.000 0.244 71 G HA3 -0.357 3.604 3.960 0.000 0.000 0.244 71 G C 1.476 176.363 174.900 -0.022 0.000 0.982 71 G CA 0.476 45.556 45.100 -0.033 0.000 0.641 71 G HN 0.545 nan 8.290 nan 0.000 0.527 72 A N 0.543 123.332 122.820 -0.052 0.000 1.883 72 A HA -0.018 4.302 4.320 0.000 0.000 0.217 72 A C 2.042 179.676 177.584 0.084 0.000 1.186 72 A CA 2.456 54.490 52.037 -0.005 0.000 0.624 72 A CB -0.452 18.472 19.000 -0.127 0.000 0.822 72 A HN 0.414 nan 8.150 nan 0.000 0.444 73 D N -0.356 120.089 120.400 0.075 0.000 2.104 73 D HA -0.135 4.505 4.640 0.000 0.000 0.194 73 D C 1.938 178.286 176.300 0.081 0.000 0.994 73 D CA 1.721 55.787 54.000 0.111 0.000 0.830 73 D CB -0.391 40.458 40.800 0.082 0.000 0.959 73 D HN 0.580 nan 8.370 nan 0.000 0.452 74 E N 0.566 120.794 120.200 0.047 0.000 2.031 74 E HA -0.091 4.259 4.350 0.000 0.000 0.193 74 E C 2.193 178.823 176.600 0.050 0.000 0.994 74 E CA 0.245 56.668 56.400 0.038 0.000 0.800 74 E CB -0.373 29.336 29.700 0.015 0.000 0.752 74 E HN 0.197 nan 8.360 nan 0.000 0.447 75 L N 0.375 121.628 121.223 0.050 0.000 2.012 75 L HA -0.215 4.125 4.340 0.000 0.000 0.210 75 L C 2.107 179.032 176.870 0.091 0.000 1.073 75 L CA 1.295 56.168 54.840 0.056 0.000 0.748 75 L CB -0.168 41.922 42.059 0.052 0.000 0.891 75 L HN 0.186 nan 8.230 nan 0.000 0.431 76 L N -0.223 121.087 121.223 0.145 0.000 2.079 76 L HA -0.267 4.073 4.340 0.000 0.000 0.210 76 L C 2.635 179.651 176.870 0.243 0.000 1.081 76 L CA 1.321 56.311 54.840 0.250 0.000 0.752 76 L CB -0.530 41.684 42.059 0.258 0.000 0.896 76 L HN 0.238 nan 8.230 nan 0.000 0.433 77 K N 0.415 120.905 120.400 0.150 0.000 2.097 77 K HA -0.125 4.195 4.320 0.000 0.000 0.205 77 K C 2.162 178.817 176.600 0.091 0.000 1.050 77 K CA 1.310 57.668 56.287 0.119 0.000 0.938 77 K CB -0.069 32.476 32.500 0.074 0.000 0.718 77 K HN 0.069 nan 8.250 nan 0.000 0.442 78 R N -0.584 119.953 120.500 0.062 0.000 2.081 78 R HA -0.075 4.265 4.340 0.000 0.000 0.235 78 R C 2.110 178.415 176.300 0.009 0.000 1.131 78 R CA 1.466 57.586 56.100 0.033 0.000 0.960 78 R CB -0.281 30.033 30.300 0.022 0.000 0.856 78 R HN 0.017 nan 8.270 nan 0.000 0.436 79 V N -0.751 119.146 119.914 -0.029 0.000 2.302 79 V HA -0.199 3.922 4.120 0.000 0.000 0.243 79 V C 1.442 177.415 176.094 -0.201 0.000 1.036 79 V CA 1.609 63.790 62.300 -0.198 0.000 1.020 79 V CB -0.366 31.191 31.823 -0.443 0.000 0.657 79 V HN 0.300 nan 8.190 nan 0.000 0.453 80 Y N 0.166 120.542 120.300 0.128 0.000 2.462 80 Y HA 0.428 4.978 4.550 0.000 0.000 0.261 80 Y C 1.922 177.937 175.900 0.192 0.000 1.146 80 Y CA 0.332 58.549 58.100 0.196 0.000 1.283 80 Y CB -0.283 38.273 38.460 0.159 0.000 1.090 80 Y HN 0.338 nan 8.280 nan 0.000 0.526 81 G N 1.250 110.172 108.800 0.203 0.000 2.698 81 G HA2 -0.484 3.476 3.960 0.000 0.000 0.337 81 G HA3 -0.484 3.476 3.960 0.000 0.000 0.337 81 G C 1.520 176.437 174.900 0.028 0.000 1.286 81 G CA 1.512 46.663 45.100 0.085 0.000 1.000 81 G HN 0.547 nan 8.290 nan 0.000 0.547 82 S N -0.568 115.067 115.700 -0.108 0.000 2.555 82 S HA 0.065 4.536 4.470 0.000 0.000 0.230 82 S C 1.866 176.325 174.600 -0.235 0.000 0.978 82 S CA 1.775 59.862 58.200 -0.189 0.000 0.934 82 S CB -0.311 62.732 63.200 -0.262 0.000 0.766 82 S HN 0.637 nan 8.310 nan 0.000 0.533 83 Y N 1.033 121.323 120.300 -0.017 0.000 2.373 83 Y HA 0.308 4.858 4.550 0.000 0.000 0.293 83 Y C 1.292 177.093 175.900 -0.164 0.000 1.129 83 Y CA -0.121 57.897 58.100 -0.137 0.000 1.226 83 Y CB -0.036 38.348 38.460 -0.126 0.000 1.000 83 Y HN 0.257 nan 8.280 nan 0.000 0.549 84 L N 1.856 123.115 121.223 0.061 0.000 2.360 84 L HA 0.267 4.608 4.340 0.000 0.000 0.276 84 L C -0.120 176.728 176.870 -0.037 0.000 1.121 84 L CA -0.417 54.420 54.840 -0.006 0.000 0.845 84 L CB 0.422 42.517 42.059 0.059 0.000 1.143 84 L HN -0.043 nan 8.230 nan 0.000 0.452 85 V N 1.520 121.396 119.914 -0.063 0.000 3.164 85 V HA 0.544 4.664 4.120 0.000 0.000 0.313 85 V C -0.275 175.789 176.094 -0.050 0.000 1.188 85 V CA -1.355 60.912 62.300 -0.055 0.000 1.058 85 V CB 1.647 33.431 31.823 -0.065 0.000 1.110 85 V HN 0.659 nan 8.190 nan 0.000 0.453 86 N N 2.570 121.246 118.700 -0.040 0.000 2.412 86 N HA 0.277 5.018 4.740 0.000 0.000 0.258 86 N C -2.475 173.011 175.510 -0.041 0.000 1.236 86 N CA -0.702 52.328 53.050 -0.033 0.000 0.882 86 N CB -0.084 38.389 38.487 -0.024 0.000 1.066 86 N HN 0.654 nan 8.380 nan 0.000 0.465 87 P HA 0.026 nan 4.420 nan 0.000 0.271 87 P C 0.033 177.331 177.300 -0.005 0.000 1.216 87 P CA -0.105 62.968 63.100 -0.044 0.000 0.771 87 P CB 0.659 32.320 31.700 -0.065 0.000 0.864 88 E N 2.152 122.361 120.200 0.015 0.000 2.452 88 E HA 0.026 4.376 4.350 0.000 0.000 0.261 88 E C -0.028 176.663 176.600 0.152 0.000 0.987 88 E CA -0.217 56.224 56.400 0.069 0.000 0.926 88 E CB 0.408 30.128 29.700 0.034 0.000 0.934 88 E HN 0.369 nan 8.360 nan 0.000 0.452 89 S N 2.959 118.725 115.700 0.111 0.000 2.544 89 S HA 0.229 4.699 4.470 0.000 0.000 0.290 89 S C 0.923 175.576 174.600 0.090 0.000 1.276 89 S CA 0.842 59.084 58.200 0.070 0.000 1.075 89 S CB 0.019 63.243 63.200 0.040 0.000 0.849 89 S HN 0.879 nan 8.310 nan 0.000 0.494 90 G N 3.338 112.094 108.800 -0.074 0.000 2.195 90 G HA2 -0.183 3.778 3.960 0.000 0.000 0.224 90 G HA3 -0.183 3.778 3.960 0.000 0.000 0.224 90 G C -0.287 174.153 174.900 -0.767 0.000 0.990 90 G CA 0.226 45.100 45.100 -0.376 0.000 0.639 90 G HN 0.750 nan 8.290 nan 0.000 0.514 91 Y N -0.712 119.527 120.300 -0.103 0.000 2.576 91 Y HA 0.583 5.133 4.550 0.000 0.000 0.346 91 Y C 0.948 176.728 175.900 -0.201 0.000 1.018 91 Y CA -0.675 57.335 58.100 -0.150 0.000 1.050 91 Y CB 1.243 39.630 38.460 -0.122 0.000 1.280 91 Y HN -0.009 nan 8.280 nan 0.000 0.474 92 N N -0.486 118.116 118.700 -0.164 0.000 2.432 92 N HA 0.183 4.923 4.740 0.000 0.000 0.174 92 N C -1.043 174.198 175.510 -0.448 0.000 1.037 92 N CA 0.472 53.274 53.050 -0.412 0.000 0.892 92 N CB 0.815 38.834 38.487 -0.780 0.000 1.049 92 N HN 0.191 nan 8.380 nan 0.000 0.442 93 V N 0.106 119.831 119.914 -0.315 0.000 2.760 93 V HA 0.511 4.631 4.120 0.000 0.000 0.309 93 V C -0.912 175.082 176.094 -0.167 0.000 1.077 93 V CA -0.838 61.312 62.300 -0.249 0.000 0.910 93 V CB 2.016 33.680 31.823 -0.264 0.000 1.008 93 V HN -0.100 nan 8.190 nan 0.000 0.424 94 S N 4.678 120.286 115.700 -0.154 0.000 2.557 94 S HA 0.777 5.247 4.470 0.000 0.000 0.291 94 S C -0.846 173.648 174.600 -0.177 0.000 1.116 94 S CA -0.577 57.531 58.200 -0.152 0.000 0.992 94 S CB 1.505 64.632 63.200 -0.121 0.000 1.028 94 S HN 0.546 nan 8.310 nan 0.000 0.484 95 L N 3.068 124.169 121.223 -0.202 0.000 2.329 95 L HA 0.663 5.003 4.340 0.000 0.000 0.279 95 L C -1.155 175.526 176.870 -0.316 0.000 1.014 95 L CA -0.960 53.709 54.840 -0.286 0.000 0.814 95 L CB 1.444 43.323 42.059 -0.300 0.000 1.257 95 L HN 0.395 nan 8.230 nan 0.000 0.424 96 L N 3.559 124.547 121.223 -0.392 0.000 2.376 96 L HA 0.488 4.828 4.340 0.000 0.000 0.275 96 L C -1.401 175.261 176.870 -0.347 0.000 0.987 96 L CA -0.115 54.566 54.840 -0.265 0.000 0.828 96 L CB 1.182 43.166 42.059 -0.124 0.000 1.249 96 L HN 0.260 nan 8.230 nan 0.000 0.409 97 Y N 2.991 123.389 120.300 0.163 0.000 2.331 97 Y HA 0.408 4.959 4.550 0.000 0.000 0.338 97 Y C -0.055 175.943 175.900 0.163 0.000 0.976 97 Y CA -0.652 57.585 58.100 0.228 0.000 1.137 97 Y CB 1.392 40.042 38.460 0.317 0.000 1.172 97 Y HN 0.516 nan 8.280 nan 0.000 0.478 98 D N 3.782 124.327 120.400 0.242 0.000 2.313 98 D HA 0.182 4.823 4.640 0.000 0.000 0.239 98 D C 0.563 176.935 176.300 0.119 0.000 1.142 98 D CA -0.001 54.081 54.000 0.137 0.000 0.847 98 D CB 1.160 42.005 40.800 0.075 0.000 1.082 98 D HN 0.635 nan 8.370 nan 0.000 0.480 99 L N 2.806 124.098 121.223 0.115 0.000 2.291 99 L HA -0.025 4.315 4.340 0.000 0.000 0.214 99 L C 1.638 178.527 176.870 0.032 0.000 1.120 99 L CA 0.767 55.657 54.840 0.084 0.000 0.799 99 L CB -0.072 42.055 42.059 0.113 0.000 0.925 99 L HN 0.447 nan 8.230 nan 0.000 0.446 100 E N -0.278 119.941 120.200 0.032 0.000 2.489 100 E HA -0.045 4.305 4.350 0.000 0.000 0.193 100 E C 0.160 176.763 176.600 0.006 0.000 1.057 100 E CA 0.049 56.458 56.400 0.016 0.000 0.866 100 E CB 0.144 29.854 29.700 0.017 0.000 0.916 100 E HN 0.220 nan 8.360 nan 0.000 0.500 101 N N 0.818 119.523 118.700 0.008 0.000 2.711 101 N HA 0.168 4.908 4.740 0.000 0.000 0.263 101 N C -1.456 174.057 175.510 0.005 0.000 1.667 101 N CA -0.056 52.996 53.050 0.003 0.000 0.785 101 N CB 0.294 38.783 38.487 0.004 0.000 1.231 101 N HN -0.083 nan 8.380 nan 0.000 0.503 102 L N 1.151 122.350 121.223 -0.040 0.000 2.360 102 L HA 0.682 5.022 4.340 0.000 0.000 0.271 102 L C -1.437 175.402 176.870 -0.051 0.000 1.057 102 L CA -1.634 53.146 54.840 -0.099 0.000 0.803 102 L CB 0.956 42.857 42.059 -0.263 0.000 1.207 102 L HN 0.277 nan 8.230 nan 0.000 0.445 103 P HA 0.172 nan 4.420 nan 0.000 0.276 103 P C 0.063 177.350 177.300 -0.022 0.000 1.261 103 P CA -0.477 62.629 63.100 0.011 0.000 0.800 103 P CB 0.935 32.679 31.700 0.073 0.000 1.066 104 A N 0.558 123.376 122.820 -0.003 0.000 1.902 104 A HA -0.072 4.248 4.320 0.000 0.000 0.217 104 A C 1.592 179.172 177.584 -0.007 0.000 1.181 104 A CA 1.471 53.504 52.037 -0.006 0.000 0.623 104 A CB -0.987 18.014 19.000 0.002 0.000 0.818 104 A HN 0.537 nan 8.150 nan 0.000 0.443 105 S N -0.541 115.160 115.700 0.003 0.000 2.464 105 S HA 0.370 4.840 4.470 0.000 0.000 0.313 105 S C 0.716 175.317 174.600 0.001 0.000 1.078 105 S CA -0.527 57.678 58.200 0.007 0.000 1.096 105 S CB 0.252 63.463 63.200 0.017 0.000 1.032 105 S HN 0.427 nan 8.310 nan 0.000 0.498 106 K N 2.579 122.971 120.400 -0.012 0.000 2.167 106 K HA -0.026 4.294 4.320 0.000 0.000 0.203 106 K C 1.438 178.088 176.600 0.084 0.000 1.052 106 K CA 1.052 57.324 56.287 -0.025 0.000 0.956 106 K CB 0.016 32.491 32.500 -0.041 0.000 0.735 106 K HN 0.555 nan 8.250 nan 0.000 0.451 107 D N 0.283 120.722 120.400 0.065 0.000 2.144 107 D HA -0.117 4.523 4.640 0.000 0.000 0.199 107 D C 1.461 177.804 176.300 0.072 0.000 0.984 107 D CA 1.337 55.377 54.000 0.066 0.000 0.834 107 D CB 0.184 41.004 40.800 0.033 0.000 0.955 107 D HN -0.018 nan 8.370 nan 0.000 0.465 108 S N -0.231 115.503 115.700 0.057 0.000 2.382 108 S HA -0.139 4.331 4.470 0.000 0.000 0.228 108 S C 2.146 176.808 174.600 0.104 0.000 1.027 108 S CA 1.185 59.428 58.200 0.073 0.000 0.991 108 S CB -0.509 62.721 63.200 0.051 0.000 0.823 108 S HN 0.566 nan 8.310 nan 0.000 0.469 109 I N -0.790 119.823 120.570 0.072 0.000 2.617 109 I HA 0.026 4.196 4.170 0.000 0.000 0.256 109 I C 1.932 178.073 176.117 0.042 0.000 1.167 109 I CA 0.594 61.918 61.300 0.040 0.000 1.469 109 I CB -0.609 37.341 38.000 -0.083 0.000 1.098 109 I HN 0.005 nan 8.210 nan 0.000 0.436 110 V N 1.814 121.769 119.914 0.068 0.000 2.332 110 V HA -0.326 3.795 4.120 0.000 0.000 0.248 110 V C 2.738 178.850 176.094 0.030 0.000 1.055 110 V CA 2.633 64.926 62.300 -0.011 0.000 1.038 110 V CB -1.188 30.630 31.823 -0.008 0.000 0.651 110 V HN 0.588 nan 8.190 nan 0.000 0.450 111 H N -0.288 118.783 119.070 0.003 0.000 2.321 111 H HA -0.149 4.407 4.556 0.000 0.000 0.300 111 H C 2.377 177.736 175.328 0.052 0.000 1.087 111 H CA 1.887 57.947 56.048 0.019 0.000 1.319 111 H CB 0.036 29.810 29.762 0.019 0.000 1.379 111 H HN 0.233 nan 8.280 nan 0.000 0.501 112 Q N 0.148 119.990 119.800 0.070 0.000 2.119 112 Q HA -0.008 4.332 4.340 0.000 0.000 0.201 112 Q C 2.506 178.634 176.000 0.213 0.000 0.972 112 Q CA 1.247 57.081 55.803 0.051 0.000 0.847 112 Q CB -0.755 27.994 28.738 0.018 0.000 0.903 112 Q HN 0.620 nan 8.270 nan 0.000 0.433 113 A N 0.138 123.089 122.820 0.218 0.000 1.972 113 A HA -0.086 4.234 4.320 0.000 0.000 0.219 113 A C 2.252 179.875 177.584 0.065 0.000 1.169 113 A CA 1.718 53.867 52.037 0.187 0.000 0.635 113 A CB -0.926 18.105 19.000 0.053 0.000 0.810 113 A HN 0.444 nan 8.150 nan 0.000 0.446 114 G N -1.201 107.588 108.800 -0.018 0.000 2.471 114 G HA2 -0.051 3.909 3.960 0.000 0.000 0.219 114 G HA3 -0.051 3.909 3.960 0.000 0.000 0.219 114 G C 1.248 176.141 174.900 -0.012 0.000 1.125 114 G CA 0.755 45.820 45.100 -0.057 0.000 0.775 114 G HN 0.489 nan 8.290 nan 0.000 0.548 115 M N 0.678 120.277 119.600 -0.001 0.000 2.551 115 M HA 0.354 4.834 4.480 0.000 0.000 0.252 115 M C 1.683 178.094 176.300 0.186 0.000 1.219 115 M CA -0.191 55.143 55.300 0.057 0.000 0.978 115 M CB 0.327 32.902 32.600 -0.041 0.000 1.533 115 M HN 0.122 nan 8.290 nan 0.000 0.474 116 L N 0.935 122.295 121.223 0.228 0.000 2.012 116 L HA -0.265 4.076 4.340 0.000 0.000 0.210 116 L C 2.505 179.536 176.870 0.269 0.000 1.073 116 L CA 1.843 56.841 54.840 0.264 0.000 0.748 116 L CB -0.266 41.903 42.059 0.183 0.000 0.891 116 L HN 0.401 nan 8.230 nan 0.000 0.431 117 K N -0.272 120.319 120.400 0.318 0.000 2.002 117 K HA -0.262 4.058 4.320 0.000 0.000 0.209 117 K C 2.381 179.212 176.600 0.385 0.000 1.048 117 K CA 1.315 57.814 56.287 0.354 0.000 0.930 117 K CB -0.252 32.501 32.500 0.423 0.000 0.714 117 K HN 0.150 nan 8.250 nan 0.000 0.438 118 R N 1.061 121.712 120.500 0.253 0.000 2.096 118 R HA -0.164 4.176 4.340 0.000 0.000 0.240 118 R C 1.538 177.890 176.300 0.087 0.000 1.139 118 R CA 1.921 58.009 56.100 -0.021 0.000 0.952 118 R CB -0.685 29.576 30.300 -0.066 0.000 0.854 118 R HN 0.318 nan 8.270 nan 0.000 0.436 119 N N 0.397 119.193 118.700 0.161 0.000 2.309 119 N HA -0.113 4.627 4.740 0.000 0.000 0.182 119 N C 1.852 177.485 175.510 0.205 0.000 1.018 119 N CA 1.224 54.380 53.050 0.177 0.000 0.876 119 N CB -0.566 38.063 38.487 0.237 0.000 0.972 119 N HN 0.285 nan 8.380 nan 0.000 0.434 120 C N -0.295 119.141 119.300 0.226 0.000 2.440 120 C HA 0.002 4.462 4.460 0.000 0.000 0.278 120 C C 2.387 177.443 174.990 0.110 0.000 1.295 120 C CA 0.150 59.274 59.018 0.176 0.000 1.738 120 C CB -1.400 26.416 27.740 0.127 0.000 1.987 120 C HN 0.320 nan 8.230 nan 0.000 0.492 121 F N 1.278 121.296 119.950 0.113 0.000 2.367 121 F HA 0.053 4.580 4.527 0.000 0.000 0.298 121 F C 2.442 178.295 175.800 0.089 0.000 1.094 121 F CA 0.928 58.995 58.000 0.112 0.000 1.409 121 F CB -0.498 38.603 39.000 0.168 0.000 1.064 121 F HN 0.138 nan 8.300 nan 0.000 0.528 122 A N 0.015 122.999 122.820 0.273 0.000 1.917 122 A HA -0.278 4.042 4.320 0.000 0.000 0.219 122 A C 2.407 180.060 177.584 0.116 0.000 1.182 122 A CA 2.207 54.375 52.037 0.218 0.000 0.633 122 A CB -1.298 17.771 19.000 0.116 0.000 0.819 122 A HN 0.407 nan 8.150 nan 0.000 0.448 123 S N -0.495 115.233 115.700 0.047 0.000 2.374 123 S HA -0.176 4.295 4.470 0.000 0.000 0.227 123 S C 1.895 176.445 174.600 -0.083 0.000 1.037 123 S CA 1.726 59.917 58.200 -0.015 0.000 1.024 123 S CB -1.053 62.142 63.200 -0.007 0.000 0.861 123 S HN 0.674 nan 8.310 nan 0.000 0.456 124 V N 0.551 120.366 119.914 -0.165 0.000 2.343 124 V HA -0.069 4.051 4.120 0.000 0.000 0.247 124 V C 2.067 177.936 176.094 -0.375 0.000 1.051 124 V CA 2.148 64.269 62.300 -0.298 0.000 1.036 124 V CB -0.809 30.712 31.823 -0.504 0.000 0.654 124 V HN 0.621 nan 8.190 nan 0.000 0.451 125 F N 0.545 120.338 119.950 -0.263 0.000 2.113 125 F HA -0.104 4.423 4.527 0.000 0.000 0.297 125 F C 2.533 177.823 175.800 -0.851 0.000 1.103 125 F CA 1.989 59.598 58.000 -0.652 0.000 1.248 125 F CB -0.586 37.952 39.000 -0.770 0.000 0.999 125 F HN 0.152 nan 8.300 nan 0.000 0.475 126 E N 0.449 120.454 120.200 -0.324 0.000 2.130 126 E HA -0.286 4.064 4.350 0.000 0.000 0.196 126 E C 2.131 178.637 176.600 -0.157 0.000 0.998 126 E CA 1.365 57.647 56.400 -0.197 0.000 0.806 126 E CB -0.235 29.424 29.700 -0.068 0.000 0.738 126 E HN 0.368 nan 8.360 nan 0.000 0.459 127 K N 0.178 120.458 120.400 -0.200 0.000 2.025 127 K HA -0.169 4.151 4.320 0.000 0.000 0.207 127 K C 1.755 177.994 176.600 -0.602 0.000 1.049 127 K CA 1.287 57.339 56.287 -0.391 0.000 0.933 127 K CB -0.070 32.211 32.500 -0.365 0.000 0.714 127 K HN 0.107 nan 8.250 nan 0.000 0.438 128 Y N -0.487 119.642 120.300 -0.285 0.000 2.395 128 Y HA -0.059 4.491 4.550 0.000 0.000 0.293 128 Y C 1.896 177.962 175.900 0.277 0.000 1.123 128 Y CA 0.549 58.646 58.100 -0.005 0.000 1.227 128 Y CB 0.016 38.530 38.460 0.090 0.000 1.012 128 Y HN 0.024 nan 8.280 nan 0.000 0.552 129 F N -0.005 120.031 119.950 0.143 0.000 2.186 129 F HA -0.199 4.328 4.527 0.000 0.000 0.299 129 F C 2.439 178.284 175.800 0.075 0.000 1.090 129 F CA 1.057 59.131 58.000 0.124 0.000 1.307 129 F CB -1.239 37.831 39.000 0.116 0.000 1.019 129 F HN 0.087 nan 8.300 nan 0.000 0.489 130 Q N -0.070 119.835 119.800 0.175 0.000 2.050 130 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 130 Q C 2.312 178.401 176.000 0.148 0.000 0.980 130 Q CA 1.663 57.515 55.803 0.080 0.000 0.840 130 Q CB -0.656 28.051 28.738 -0.051 0.000 0.898 130 Q HN 0.411 nan 8.270 nan 0.000 0.424 131 F N 0.054 120.022 119.950 0.030 0.000 2.087 131 F HA -0.353 4.174 4.527 0.000 0.000 0.299 131 F C 2.635 178.464 175.800 0.050 0.000 1.100 131 F CA 1.118 59.117 58.000 -0.001 0.000 1.226 131 F CB -0.223 38.735 39.000 -0.071 0.000 0.983 131 F HN 0.288 nan 8.300 nan 0.000 0.479 132 Q N 1.140 121.119 119.800 0.299 0.000 2.061 132 Q HA -0.272 4.068 4.340 0.000 0.000 0.204 132 Q C 1.979 178.061 176.000 0.136 0.000 0.984 132 Q CA 1.936 57.853 55.803 0.191 0.000 0.846 132 Q CB -0.500 28.339 28.738 0.169 0.000 0.902 132 Q HN 0.534 nan 8.270 nan 0.000 0.421 133 E N -0.153 120.128 120.200 0.135 0.000 2.204 133 E HA -0.170 4.180 4.350 0.000 0.000 0.195 133 E C 1.136 177.789 176.600 0.090 0.000 0.990 133 E CA 0.952 57.411 56.400 0.098 0.000 0.821 133 E CB 0.148 29.906 29.700 0.096 0.000 0.750 133 E HN 0.437 nan 8.360 nan 0.000 0.477 134 E N -1.292 118.975 120.200 0.112 0.000 2.474 134 E HA 0.090 4.440 4.350 0.000 0.000 0.194 134 E C 0.843 177.486 176.600 0.072 0.000 1.041 134 E CA 0.333 56.789 56.400 0.093 0.000 0.874 134 E CB 0.679 30.449 29.700 0.116 0.000 0.914 134 E HN 0.403 nan 8.360 nan 0.000 0.498 135 G N 2.397 111.241 108.800 0.074 0.000 2.143 135 G HA2 -0.309 3.651 3.960 0.000 0.000 0.248 135 G HA3 -0.309 3.651 3.960 0.000 0.000 0.248 135 G C 0.003 174.911 174.900 0.014 0.000 0.991 135 G CA -0.028 45.099 45.100 0.045 0.000 0.689 135 G HN 0.123 nan 8.290 nan 0.000 0.522 136 K N 1.342 121.745 120.400 0.005 0.000 2.171 136 K HA 0.259 4.579 4.320 0.000 0.000 0.274 136 K C 0.535 177.031 176.600 -0.173 0.000 1.110 136 K CA 0.056 56.277 56.287 -0.109 0.000 0.952 136 K CB 0.506 32.893 32.500 -0.188 0.000 1.309 136 K HN 0.590 nan 8.250 nan 0.000 0.414 137 E N -0.232 119.904 120.200 -0.107 0.000 2.280 137 E HA 0.256 4.606 4.350 0.000 0.000 0.261 137 E C 0.915 177.448 176.600 -0.112 0.000 1.088 137 E CA -0.302 56.050 56.400 -0.081 0.000 0.915 137 E CB 0.930 30.611 29.700 -0.031 0.000 1.141 137 E HN 0.650 nan 8.360 nan 0.000 0.433 138 G N 0.776 109.533 108.800 -0.072 0.000 2.184 138 G HA2 -0.248 3.713 3.960 0.000 0.000 0.264 138 G HA3 -0.248 3.713 3.960 0.000 0.000 0.264 138 G C -0.020 174.831 174.900 -0.081 0.000 0.975 138 G CA 0.041 45.105 45.100 -0.061 0.000 0.642 138 G HN 0.429 nan 8.290 nan 0.000 0.536 139 E N 1.031 121.136 120.200 -0.159 0.000 2.392 139 E HA 0.116 4.466 4.350 0.000 0.000 0.264 139 E C 0.754 177.381 176.600 0.046 0.000 1.024 139 E CA -0.254 56.040 56.400 -0.175 0.000 0.903 139 E CB 0.268 29.626 29.700 -0.569 0.000 0.963 139 E HN 0.623 nan 8.360 nan 0.000 0.432 140 N N 2.079 120.835 118.700 0.093 0.000 2.412 140 N HA -0.042 4.698 4.740 0.000 0.000 0.254 140 N C 0.312 175.987 175.510 0.276 0.000 1.232 140 N CA 0.037 53.179 53.050 0.154 0.000 0.880 140 N CB 0.575 39.146 38.487 0.141 0.000 1.076 140 N HN 0.289 nan 8.380 nan 0.000 0.458 141 R N 1.076 121.690 120.500 0.190 0.000 2.594 141 R HA 0.409 4.749 4.340 0.000 0.000 0.272 141 R C -0.496 175.842 176.300 0.064 0.000 1.074 141 R CA -0.739 55.434 56.100 0.121 0.000 1.105 141 R CB 0.499 30.833 30.300 0.057 0.000 1.008 141 R HN 0.379 nan 8.270 nan 0.000 0.472 142 A N 2.834 125.506 122.820 -0.247 0.000 2.401 142 A HA 0.397 4.717 4.320 0.000 0.000 0.259 142 A C -0.333 177.092 177.584 -0.264 0.000 1.103 142 A CA -0.694 51.125 52.037 -0.365 0.000 0.789 142 A CB 0.907 19.317 19.000 -0.983 0.000 1.035 142 A HN 0.525 nan 8.150 nan 0.000 0.491 143 V N 4.797 124.606 119.914 -0.176 0.000 2.380 143 V HA 0.307 4.427 4.120 0.000 0.000 0.286 143 V C -0.759 175.094 176.094 -0.403 0.000 1.015 143 V CA -0.348 61.751 62.300 -0.334 0.000 0.834 143 V CB 1.059 32.758 31.823 -0.207 0.000 1.009 143 V HN 0.685 nan 8.190 nan 0.000 0.428 144 I N 4.057 124.329 120.570 -0.497 0.000 2.382 144 I HA 0.368 4.538 4.170 0.000 0.000 0.285 144 I C -0.078 175.780 176.117 -0.431 0.000 1.007 144 I CA -0.553 60.540 61.300 -0.344 0.000 1.142 144 I CB 1.282 39.166 38.000 -0.193 0.000 1.289 144 I HN 0.653 nan 8.210 nan 0.000 0.453 145 H N 6.136 125.068 119.070 -0.230 0.000 2.923 145 H HA 0.095 4.651 4.556 0.000 0.000 0.251 145 H C 0.887 175.886 175.328 -0.548 0.000 1.741 145 H CA -0.210 55.647 56.048 -0.320 0.000 1.387 145 H CB -0.272 29.383 29.762 -0.179 0.000 1.740 145 H HN 0.545 nan 8.280 nan 0.000 0.544 146 Y N -0.108 119.837 120.300 -0.591 0.000 2.497 146 Y HA 0.085 4.635 4.550 0.000 0.000 0.292 146 Y C 0.453 176.098 175.900 -0.426 0.000 1.137 146 Y CA -0.071 57.417 58.100 -1.019 0.000 1.285 146 Y CB 0.131 38.342 38.460 -0.414 0.000 0.991 146 Y HN 0.130 nan 8.280 nan 0.000 0.556 147 R N 0.148 120.294 120.500 -0.590 0.000 2.867 147 R HA 0.162 4.502 4.340 0.000 0.000 0.268 147 R C 0.078 176.251 176.300 -0.213 0.000 1.014 147 R CA -0.611 55.322 56.100 -0.280 0.000 0.946 147 R CB 1.111 31.232 30.300 -0.298 0.000 1.208 147 R HN -0.058 nan 8.270 nan 0.000 0.477 148 D N 1.077 121.413 120.400 -0.107 0.000 2.158 148 D HA -0.164 4.476 4.640 0.000 0.000 0.197 148 D C 0.565 176.802 176.300 -0.105 0.000 0.995 148 D CA 1.745 55.695 54.000 -0.083 0.000 0.846 148 D CB 0.096 40.864 40.800 -0.054 0.000 0.941 148 D HN 0.542 nan 8.370 nan 0.000 0.456 149 D N -0.844 119.478 120.400 -0.129 0.000 2.650 149 D HA 0.106 4.747 4.640 0.000 0.000 0.265 149 D C -0.147 176.057 176.300 -0.159 0.000 1.339 149 D CA -0.223 53.712 54.000 -0.108 0.000 0.816 149 D CB -0.207 40.551 40.800 -0.070 0.000 1.091 149 D HN 0.068 nan 8.370 nan 0.000 0.483 150 E N -0.323 119.699 120.200 -0.296 0.000 2.288 150 E HA 0.619 4.969 4.350 0.000 0.000 0.268 150 E C -0.899 175.358 176.600 -0.570 0.000 0.885 150 E CA -0.819 55.317 56.400 -0.440 0.000 0.767 150 E CB 2.238 31.555 29.700 -0.638 0.000 1.220 150 E HN -0.086 nan 8.360 nan 0.000 0.427 151 T N 1.774 116.121 114.554 -0.346 0.000 2.912 151 T HA 0.432 4.782 4.350 0.000 0.000 0.299 151 T C -0.798 173.836 174.700 -0.109 0.000 1.052 151 T CA -0.668 61.221 62.100 -0.351 0.000 0.996 151 T CB 1.366 69.965 68.868 -0.448 0.000 1.070 151 T HN 0.372 nan 8.240 nan 0.000 0.465 152 M N 3.232 122.715 119.600 -0.195 0.000 2.311 152 M HA 0.582 5.062 4.480 0.000 0.000 0.325 152 M C -1.959 174.044 176.300 -0.495 0.000 1.061 152 M CA -0.728 54.438 55.300 -0.223 0.000 0.957 152 M CB 1.092 33.597 32.600 -0.158 0.000 1.646 152 M HN 0.671 nan 8.290 nan 0.000 0.434 153 Y N 3.675 123.848 120.300 -0.212 0.000 2.341 153 Y HA 0.603 5.153 4.550 0.000 0.000 0.338 153 Y C -0.539 175.198 175.900 -0.271 0.000 0.965 153 Y CA -0.873 57.101 58.100 -0.211 0.000 1.108 153 Y CB 1.669 40.065 38.460 -0.108 0.000 1.180 153 Y HN 0.342 nan 8.280 nan 0.000 0.458 154 V N 3.220 122.976 119.914 -0.264 0.000 2.448 154 V HA 0.489 4.609 4.120 0.000 0.000 0.295 154 V C -0.618 175.199 176.094 -0.461 0.000 1.025 154 V CA -0.906 61.154 62.300 -0.400 0.000 0.859 154 V CB 1.684 33.095 31.823 -0.687 0.000 0.988 154 V HN 0.803 nan 8.190 nan 0.000 0.431 155 E N 2.374 122.480 120.200 -0.157 0.000 2.290 155 E HA 0.534 4.884 4.350 0.000 0.000 0.274 155 E C -1.272 175.447 176.600 0.198 0.000 0.889 155 E CA -0.319 56.109 56.400 0.047 0.000 0.760 155 E CB 2.109 31.834 29.700 0.042 0.000 1.206 155 E HN 0.635 nan 8.360 nan 0.000 0.419 156 S N 3.388 119.314 115.700 0.376 0.000 2.462 156 S HA 0.497 4.968 4.470 0.000 0.000 0.294 156 S C -0.770 173.936 174.600 0.176 0.000 1.144 156 S CA -0.513 57.880 58.200 0.321 0.000 1.088 156 S CB 0.523 64.000 63.200 0.463 0.000 1.009 156 S HN 0.444 nan 8.310 nan 0.000 0.484 157 K N 1.943 122.413 120.400 0.116 0.000 2.316 157 K HA 0.397 4.718 4.320 0.000 0.000 0.234 157 K C 0.645 177.284 176.600 0.065 0.000 1.054 157 K CA -1.062 55.266 56.287 0.069 0.000 0.879 157 K CB 0.519 33.045 32.500 0.044 0.000 1.252 157 K HN 0.392 nan 8.250 nan 0.000 0.471 158 K N 1.172 121.601 120.400 0.048 0.000 2.015 158 K HA -0.187 4.133 4.320 0.000 0.000 0.216 158 K C 0.453 177.089 176.600 0.059 0.000 1.052 158 K CA 2.122 58.438 56.287 0.048 0.000 0.937 158 K CB -0.202 32.321 32.500 0.039 0.000 0.719 158 K HN 0.539 nan 8.250 nan 0.000 0.446 159 D N 0.105 120.543 120.400 0.064 0.000 2.402 159 D HA 0.082 4.722 4.640 0.000 0.000 0.216 159 D C -0.182 176.168 176.300 0.082 0.000 1.128 159 D CA 0.043 54.095 54.000 0.087 0.000 0.833 159 D CB 0.403 41.270 40.800 0.111 0.000 0.971 159 D HN 0.382 nan 8.370 nan 0.000 0.503 160 R N -1.600 118.915 120.500 0.024 0.000 2.690 160 R HA 0.507 4.847 4.340 0.000 0.000 0.269 160 R C -1.920 174.365 176.300 -0.026 0.000 1.037 160 R CA -0.754 55.299 56.100 -0.078 0.000 0.877 160 R CB 0.882 31.050 30.300 -0.220 0.000 1.255 160 R HN -0.246 nan 8.270 nan 0.000 0.467 161 V N 1.460 121.344 119.914 -0.051 0.000 2.448 161 V HA 0.456 4.576 4.120 0.000 0.000 0.295 161 V C 0.034 176.151 176.094 0.039 0.000 1.025 161 V CA -0.510 61.834 62.300 0.073 0.000 0.859 161 V CB 1.743 33.676 31.823 0.184 0.000 0.988 161 V HN 0.926 nan 8.190 nan 0.000 0.431 162 T N 2.060 116.648 114.554 0.057 0.000 2.829 162 T HA 0.762 5.112 4.350 0.000 0.000 0.282 162 T C -0.690 174.042 174.700 0.053 0.000 0.990 162 T CA -0.687 61.436 62.100 0.038 0.000 1.028 162 T CB 1.639 70.515 68.868 0.013 0.000 0.951 162 T HN 0.303 nan 8.240 nan 0.000 0.460 163 V N 3.698 123.652 119.914 0.067 0.000 2.407 163 V HA 0.479 4.599 4.120 0.000 0.000 0.291 163 V C -0.321 175.747 176.094 -0.043 0.000 1.018 163 V CA -0.808 61.480 62.300 -0.020 0.000 0.842 163 V CB 1.536 33.357 31.823 -0.003 0.000 0.996 163 V HN 0.914 nan 8.190 nan 0.000 0.426 164 V N 5.468 125.341 119.914 -0.069 0.000 2.459 164 V HA 0.553 4.674 4.120 0.000 0.000 0.295 164 V C -0.658 175.447 176.094 0.019 0.000 1.029 164 V CA -0.497 61.862 62.300 0.097 0.000 0.874 164 V CB 1.665 33.608 31.823 0.200 0.000 0.985 164 V HN 0.668 nan 8.190 nan 0.000 0.438 165 F N 2.177 122.332 119.950 0.342 0.000 2.444 165 F HA 0.459 4.986 4.527 0.000 0.000 0.342 165 F C 0.659 176.596 175.800 0.228 0.000 1.121 165 F CA -0.279 57.913 58.000 0.320 0.000 0.997 165 F CB 2.031 41.236 39.000 0.341 0.000 1.130 165 F HN 0.407 nan 8.300 nan 0.000 0.454 166 S N 2.967 118.832 115.700 0.274 0.000 2.466 166 S HA 0.317 4.787 4.470 0.000 0.000 0.313 166 S C -0.211 174.351 174.600 -0.063 0.000 1.078 166 S CA -0.270 57.812 58.200 -0.196 0.000 1.115 166 S CB 0.203 63.284 63.200 -0.199 0.000 1.006 166 S HN 0.693 nan 8.310 nan 0.000 0.487 167 T N 3.640 118.171 114.554 -0.039 0.000 2.945 167 T HA 0.679 5.029 4.350 0.000 0.000 0.286 167 T C -0.878 173.723 174.700 -0.164 0.000 1.025 167 T CA -0.460 61.605 62.100 -0.059 0.000 1.039 167 T CB 1.050 69.909 68.868 -0.014 0.000 1.068 167 T HN 0.354 nan 8.240 nan 0.000 0.497 168 V N 4.074 123.853 119.914 -0.225 0.000 2.540 168 V HA 0.518 4.639 4.120 0.000 0.000 0.302 168 V C -1.049 174.921 176.094 -0.206 0.000 1.035 168 V CA -0.764 61.454 62.300 -0.137 0.000 0.873 168 V CB 1.363 33.145 31.823 -0.067 0.000 0.992 168 V HN 0.835 nan 8.190 nan 0.000 0.428 169 F N 4.518 124.571 119.950 0.172 0.000 2.293 169 F HA 0.476 5.003 4.527 0.000 0.000 0.370 169 F C 1.358 177.226 175.800 0.114 0.000 1.090 169 F CA -0.707 57.395 58.000 0.171 0.000 1.133 169 F CB 1.230 40.309 39.000 0.132 0.000 1.360 169 F HN 0.332 nan 8.300 nan 0.000 0.489 170 K N 0.367 120.890 120.400 0.205 0.000 2.103 170 K HA -0.137 4.183 4.320 0.000 0.000 0.207 170 K C 0.423 177.107 176.600 0.140 0.000 1.048 170 K CA 0.970 57.339 56.287 0.135 0.000 0.930 170 K CB -0.115 32.433 32.500 0.079 0.000 0.716 170 K HN 0.465 nan 8.250 nan 0.000 0.444 171 D N 1.337 121.834 120.400 0.160 0.000 2.339 171 D HA 0.002 4.642 4.640 0.000 0.000 0.241 171 D C 0.084 176.458 176.300 0.123 0.000 1.183 171 D CA -0.112 53.962 54.000 0.123 0.000 0.859 171 D CB 0.930 41.794 40.800 0.108 0.000 1.067 171 D HN -0.096 nan 8.370 nan 0.000 0.484 172 D N 2.683 123.141 120.400 0.096 0.000 2.157 172 D HA -0.208 4.432 4.640 0.000 0.000 0.191 172 D C 1.034 177.354 176.300 0.034 0.000 1.004 172 D CA 1.288 55.334 54.000 0.077 0.000 0.854 172 D CB 0.172 41.010 40.800 0.063 0.000 0.936 172 D HN 0.514 nan 8.370 nan 0.000 0.446 173 D N 0.101 120.518 120.400 0.028 0.000 2.264 173 D HA -0.088 4.552 4.640 0.000 0.000 0.208 173 D C 1.294 177.576 176.300 -0.030 0.000 0.966 173 D CA 0.595 54.593 54.000 -0.002 0.000 0.864 173 D CB -0.256 40.550 40.800 0.010 0.000 0.933 173 D HN 0.185 nan 8.370 nan 0.000 0.499 174 D N -0.411 119.989 120.400 0.000 0.000 2.264 174 D HA -0.079 4.561 4.640 0.000 0.000 0.208 174 D C 2.109 178.254 176.300 -0.259 0.000 0.966 174 D CA 0.204 54.195 54.000 -0.015 0.000 0.864 174 D CB 0.064 40.956 40.800 0.152 0.000 0.933 174 D HN 0.083 nan 8.370 nan 0.000 0.499 175 V N 0.189 119.902 119.914 -0.336 0.000 2.358 175 V HA -0.195 3.925 4.120 0.000 0.000 0.246 175 V C 2.542 178.356 176.094 -0.466 0.000 1.047 175 V CA 0.993 62.893 62.300 -0.666 0.000 1.035 175 V CB -0.392 31.239 31.823 -0.320 0.000 0.658 175 V HN 0.086 nan 8.190 nan 0.000 0.452 176 V N -0.058 119.705 119.914 -0.252 0.000 2.307 176 V HA -0.239 3.881 4.120 0.000 0.000 0.245 176 V C 2.187 178.193 176.094 -0.148 0.000 1.045 176 V CA 2.158 64.353 62.300 -0.175 0.000 1.024 176 V CB -0.487 31.277 31.823 -0.098 0.000 0.651 176 V HN 0.435 nan 8.190 nan 0.000 0.449 177 I N 0.833 121.337 120.570 -0.110 0.000 2.226 177 I HA -0.161 4.010 4.170 0.000 0.000 0.245 177 I C 2.620 178.762 176.117 0.042 0.000 1.100 177 I CA 1.716 63.009 61.300 -0.011 0.000 1.374 177 I CB -0.966 37.059 38.000 0.041 0.000 1.057 177 I HN 0.401 nan 8.210 nan 0.000 0.413 178 G N 0.847 109.559 108.800 -0.147 0.000 2.442 178 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 178 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 178 G C 1.724 176.506 174.900 -0.196 0.000 1.141 178 G CA 0.594 45.589 45.100 -0.174 0.000 0.763 178 G HN 0.327 nan 8.290 nan 0.000 0.554 179 K N -0.098 120.124 120.400 -0.297 0.000 2.147 179 K HA -0.013 4.307 4.320 0.000 0.000 0.205 179 K C 2.542 179.044 176.600 -0.163 0.000 1.049 179 K CA 0.900 57.012 56.287 -0.292 0.000 0.936 179 K CB -0.152 32.230 32.500 -0.197 0.000 0.722 179 K HN 0.251 nan 8.250 nan 0.000 0.446 180 V N 0.676 120.522 119.914 -0.113 0.000 2.307 180 V HA -0.218 3.902 4.120 0.000 0.000 0.245 180 V C 1.900 177.889 176.094 -0.175 0.000 1.045 180 V CA 1.681 63.886 62.300 -0.157 0.000 1.024 180 V CB -0.522 31.165 31.823 -0.227 0.000 0.651 180 V HN 0.158 nan 8.190 nan 0.000 0.449 181 F N -1.091 118.814 119.950 -0.076 0.000 2.134 181 F HA -0.183 4.344 4.527 0.000 0.000 0.299 181 F C 2.477 178.362 175.800 0.142 0.000 1.097 181 F CA 1.467 59.479 58.000 0.020 0.000 1.264 181 F CB -0.480 38.561 39.000 0.068 0.000 1.001 181 F HN 0.090 nan 8.300 nan 0.000 0.479 182 M N -0.403 119.301 119.600 0.174 0.000 2.229 182 M HA -0.193 4.287 4.480 0.000 0.000 0.264 182 M C 2.183 178.533 176.300 0.083 0.000 1.063 182 M CA 1.329 56.665 55.300 0.060 0.000 1.114 182 M CB -1.301 30.945 32.600 -0.591 0.000 1.387 182 M HN 0.158 nan 8.290 nan 0.000 0.420 183 Q N 0.794 120.599 119.800 0.008 0.000 2.124 183 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 183 Q C 1.767 177.784 176.000 0.028 0.000 0.977 183 Q CA 1.507 57.325 55.803 0.026 0.000 0.850 183 Q CB -0.048 28.683 28.738 -0.013 0.000 0.901 183 Q HN 0.351 nan 8.270 nan 0.000 0.429 184 E N -0.759 119.439 120.200 -0.004 0.000 2.152 184 E HA -0.106 4.244 4.350 0.000 0.000 0.192 184 E C 1.713 178.280 176.600 -0.056 0.000 0.983 184 E CA 0.662 57.018 56.400 -0.073 0.000 0.818 184 E CB -0.254 29.341 29.700 -0.175 0.000 0.758 184 E HN 0.435 nan 8.360 nan 0.000 0.467 185 F N 1.177 121.137 119.950 0.018 0.000 2.186 185 F HA -0.118 4.409 4.527 0.000 0.000 0.299 185 F C 2.509 178.285 175.800 -0.041 0.000 1.090 185 F CA 1.039 59.041 58.000 0.003 0.000 1.307 185 F CB 0.058 39.068 39.000 0.017 0.000 1.019 185 F HN -0.068 nan 8.300 nan 0.000 0.489 186 K N 0.560 121.062 120.400 0.169 0.000 2.147 186 K HA -0.153 4.168 4.320 0.000 0.000 0.205 186 K C 1.262 177.899 176.600 0.061 0.000 1.049 186 K CA 1.388 57.735 56.287 0.099 0.000 0.936 186 K CB -0.085 32.480 32.500 0.109 0.000 0.722 186 K HN 0.244 nan 8.250 nan 0.000 0.446 187 E N -1.316 118.908 120.200 0.041 0.000 2.463 187 E HA 0.056 4.406 4.350 0.000 0.000 0.193 187 E C 1.364 177.968 176.600 0.007 0.000 1.041 187 E CA 0.113 56.523 56.400 0.018 0.000 0.879 187 E CB 0.607 30.307 29.700 -0.002 0.000 0.997 187 E HN 0.443 nan 8.360 nan 0.000 0.478 188 G N 1.398 110.205 108.800 0.011 0.000 2.470 188 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 188 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 188 G C 1.561 176.474 174.900 0.021 0.000 1.121 188 G CA 0.198 45.296 45.100 -0.004 0.000 0.766 188 G HN 0.148 nan 8.290 nan 0.000 0.553 189 R N -0.232 120.292 120.500 0.041 0.000 2.237 189 R HA 0.086 4.426 4.340 0.000 0.000 0.219 189 R C 2.290 178.626 176.300 0.060 0.000 1.080 189 R CA 0.156 56.292 56.100 0.061 0.000 0.995 189 R CB -0.062 30.281 30.300 0.071 0.000 0.875 189 R HN 0.133 nan 8.270 nan 0.000 0.462 190 R N -0.345 120.176 120.500 0.033 0.000 2.316 190 R HA 0.006 4.347 4.340 0.000 0.000 0.202 190 R C 1.306 177.619 176.300 0.022 0.000 1.029 190 R CA 0.993 57.106 56.100 0.022 0.000 1.018 190 R CB 0.273 30.575 30.300 0.004 0.000 0.888 190 R HN 0.206 nan 8.270 nan 0.000 0.471 191 A N -0.642 122.194 122.820 0.027 0.000 2.141 191 A HA 0.194 4.514 4.320 0.000 0.000 0.201 191 A C 0.417 178.033 177.584 0.054 0.000 1.344 191 A CA 0.046 52.098 52.037 0.025 0.000 0.971 191 A CB 0.781 19.778 19.000 -0.004 0.000 1.035 191 A HN 0.046 nan 8.150 nan 0.000 0.480 192 S N 0.949 116.686 115.700 0.062 0.000 2.389 192 S HA 0.226 4.696 4.470 0.000 0.000 0.201 192 S C 0.547 175.177 174.600 0.050 0.000 1.422 192 S CA -0.442 57.791 58.200 0.055 0.000 1.216 192 S CB 0.241 63.456 63.200 0.025 0.000 1.130 192 S HN 0.620 nan 8.310 nan 0.000 0.465 193 H N 1.252 120.329 119.070 0.012 0.000 2.489 193 H HA -0.077 4.479 4.556 0.000 0.000 0.293 193 H C 1.485 176.812 175.328 -0.002 0.000 1.066 193 H CA 1.786 57.835 56.048 0.001 0.000 1.305 193 H CB -0.547 29.206 29.762 -0.016 0.000 1.386 193 H HN 0.580 nan 8.280 nan 0.000 0.551 194 T N -2.227 112.064 114.554 -0.437 0.000 3.081 194 T HA 0.489 4.839 4.350 0.000 0.000 0.250 194 T C 1.085 175.821 174.700 0.059 0.000 1.100 194 T CA 0.068 62.004 62.100 -0.272 0.000 1.038 194 T CB -0.240 68.423 68.868 -0.341 0.000 0.962 194 T HN 0.555 nan 8.240 nan 0.000 0.516 195 A N 2.787 125.654 122.820 0.078 0.000 2.448 195 A HA 0.528 4.848 4.320 0.000 0.000 0.239 195 A C -2.200 175.524 177.584 0.233 0.000 1.080 195 A CA -1.268 50.849 52.037 0.134 0.000 0.779 195 A CB -0.425 18.615 19.000 0.066 0.000 1.026 195 A HN 0.283 nan 8.150 nan 0.000 0.499 196 P HA 0.032 nan 4.420 nan 0.000 0.266 196 P C -0.403 176.986 177.300 0.148 0.000 1.193 196 P CA 0.120 63.339 63.100 0.199 0.000 0.770 196 P CB 0.350 32.101 31.700 0.085 0.000 0.836 197 Q N 1.754 121.656 119.800 0.171 0.000 2.293 197 Q HA 0.365 4.705 4.340 0.000 0.000 0.251 197 Q C -1.359 174.563 176.000 -0.129 0.000 0.930 197 Q CA -0.457 55.386 55.803 0.067 0.000 0.893 197 Q CB 0.575 29.395 28.738 0.136 0.000 1.215 197 Q HN 0.175 nan 8.270 nan 0.000 0.425 198 V N 4.953 124.768 119.914 -0.165 0.000 2.540 198 V HA 0.442 4.562 4.120 0.000 0.000 0.302 198 V C -0.649 175.388 176.094 -0.096 0.000 1.035 198 V CA -0.746 61.364 62.300 -0.316 0.000 0.873 198 V CB 1.568 33.107 31.823 -0.473 0.000 0.992 198 V HN 0.710 nan 8.190 nan 0.000 0.428 199 L N 4.294 125.487 121.223 -0.049 0.000 2.303 199 L HA 0.723 5.063 4.340 0.000 0.000 0.266 199 L C -0.878 176.116 176.870 0.207 0.000 1.011 199 L CA -0.382 54.503 54.840 0.074 0.000 0.818 199 L CB 1.856 43.947 42.059 0.053 0.000 1.326 199 L HN 0.618 nan 8.230 nan 0.000 0.435 200 F N 0.400 120.397 119.950 0.079 0.000 2.588 200 F HA 0.656 5.184 4.527 0.000 0.000 0.314 200 F C -0.799 175.097 175.800 0.160 0.000 1.134 200 F CA -0.387 57.700 58.000 0.144 0.000 0.961 200 F CB 2.002 41.093 39.000 0.152 0.000 1.239 200 F HN 0.320 nan 8.300 nan 0.000 0.448 201 S N 4.088 119.384 115.700 -0.674 0.000 2.561 201 S HA 0.408 4.878 4.470 0.000 0.000 0.303 201 S C -1.790 172.364 174.600 -0.744 0.000 1.110 201 S CA -0.411 57.469 58.200 -0.534 0.000 1.034 201 S CB 0.363 63.439 63.200 -0.206 0.000 1.010 201 S HN 0.852 nan 8.310 nan 0.000 0.482 202 H N 3.719 122.423 119.070 -0.610 0.000 2.517 202 H HA 0.498 5.054 4.556 0.000 0.000 0.317 202 H C 0.832 176.148 175.328 -0.020 0.000 1.080 202 H CA 0.443 56.343 56.048 -0.245 0.000 1.301 202 H CB 0.526 30.299 29.762 0.018 0.000 1.425 202 H HN 0.894 nan 8.280 nan 0.000 0.471 203 R N 2.588 122.935 120.500 -0.256 0.000 3.951 203 R HA -0.159 4.181 4.340 0.000 0.000 0.352 203 R C -1.229 175.033 176.300 -0.065 0.000 1.178 203 R CA 1.548 57.498 56.100 -0.249 0.000 0.949 203 R CB -1.363 28.595 30.300 -0.571 0.000 1.452 203 R HN 0.858 nan 8.270 nan 0.000 0.540 204 E N -0.717 119.488 120.200 0.008 0.000 2.451 204 E HA 0.245 4.595 4.350 0.000 0.000 0.295 204 E C -2.864 173.499 176.600 -0.395 0.000 0.966 204 E CA -1.875 54.459 56.400 -0.111 0.000 0.808 204 E CB 2.232 31.855 29.700 -0.129 0.000 1.242 204 E HN -0.022 nan 8.360 nan 0.000 0.412 205 P HA 0.156 nan 4.420 nan 0.000 0.272 205 P C -2.485 174.438 177.300 -0.628 0.000 1.230 205 P CA -1.285 61.033 63.100 -1.303 0.000 0.788 205 P CB -0.531 30.667 31.700 -0.837 0.000 0.949 206 P HA 0.103 nan 4.420 nan 0.000 0.269 206 P C 1.261 178.416 177.300 -0.242 0.000 1.209 206 P CA 0.061 62.997 63.100 -0.274 0.000 0.776 206 P CB 0.297 31.879 31.700 -0.197 0.000 0.876 207 L N 1.339 122.464 121.223 -0.163 0.000 2.089 207 L HA -0.263 4.077 4.340 0.000 0.000 0.213 207 L C 1.900 178.695 176.870 -0.125 0.000 1.079 207 L CA 1.826 56.588 54.840 -0.129 0.000 0.758 207 L CB -0.796 41.211 42.059 -0.088 0.000 0.891 207 L HN 0.406 nan 8.230 nan 0.000 0.433 208 E N 0.051 120.176 120.200 -0.125 0.000 2.267 208 E HA -0.162 4.188 4.350 0.000 0.000 0.197 208 E C 1.839 178.355 176.600 -0.140 0.000 0.998 208 E CA 0.924 57.257 56.400 -0.112 0.000 0.830 208 E CB -0.079 29.560 29.700 -0.101 0.000 0.751 208 E HN 0.491 nan 8.360 nan 0.000 0.491 209 L N -0.195 120.906 121.223 -0.203 0.000 2.640 209 L HA 0.189 4.529 4.340 0.000 0.000 0.230 209 L C 1.899 178.668 176.870 -0.169 0.000 1.123 209 L CA -0.070 54.633 54.840 -0.229 0.000 0.900 209 L CB 0.086 41.907 42.059 -0.397 0.000 1.146 209 L HN -0.018 nan 8.230 nan 0.000 0.484 210 K N 0.605 120.918 120.400 -0.145 0.000 2.209 210 K HA -0.201 4.120 4.320 0.000 0.000 0.204 210 K C 1.400 177.961 176.600 -0.065 0.000 1.048 210 K CA 1.202 57.424 56.287 -0.108 0.000 0.940 210 K CB 0.150 32.593 32.500 -0.096 0.000 0.729 210 K HN 0.261 nan 8.250 nan 0.000 0.451 211 D N 0.746 121.113 120.400 -0.055 0.000 2.339 211 D HA -0.041 4.599 4.640 0.000 0.000 0.217 211 D C 0.463 176.754 176.300 -0.014 0.000 1.050 211 D CA 0.342 54.324 54.000 -0.030 0.000 0.856 211 D CB 0.418 41.203 40.800 -0.026 0.000 0.922 211 D HN 0.340 nan 8.370 nan 0.000 0.518 212 T N -1.357 113.187 114.554 -0.017 0.000 2.888 212 T HA 0.130 4.480 4.350 0.000 0.000 0.283 212 T C 0.602 175.322 174.700 0.034 0.000 1.013 212 T CA -0.620 61.490 62.100 0.017 0.000 0.938 212 T CB 1.239 70.125 68.868 0.029 0.000 1.298 212 T HN -0.149 nan 8.240 nan 0.000 0.580 213 D N -0.170 120.272 120.400 0.070 0.000 2.706 213 D HA 0.341 4.982 4.640 0.000 0.000 0.236 213 D C 0.570 176.943 176.300 0.123 0.000 1.231 213 D CA -0.578 53.470 54.000 0.080 0.000 0.828 213 D CB -0.942 39.906 40.800 0.080 0.000 1.015 213 D HN 0.779 nan 8.370 nan 0.000 0.484 214 A N 0.412 123.307 122.820 0.125 0.000 2.498 214 A HA 0.488 4.808 4.320 0.000 0.000 0.239 214 A C 0.831 178.537 177.584 0.203 0.000 1.068 214 A CA -0.129 52.034 52.037 0.209 0.000 0.766 214 A CB 0.172 19.246 19.000 0.123 0.000 1.003 214 A HN 0.492 nan 8.150 nan 0.000 0.497 215 A N 1.912 124.890 122.820 0.264 0.000 2.462 215 A HA 0.506 4.826 4.320 0.000 0.000 0.243 215 A C -0.000 177.723 177.584 0.231 0.000 1.076 215 A CA 0.004 52.158 52.037 0.194 0.000 0.773 215 A CB 0.052 19.135 19.000 0.139 0.000 1.010 215 A HN 1.213 nan 8.150 nan 0.000 0.493 216 V N 1.303 121.300 119.914 0.138 0.000 2.709 216 V HA 0.854 4.974 4.120 0.000 0.000 0.308 216 V C 0.461 176.600 176.094 0.075 0.000 1.062 216 V CA 0.471 62.837 62.300 0.109 0.000 0.901 216 V CB 1.743 33.597 31.823 0.052 0.000 1.003 216 V HN 1.754 nan 8.190 nan 0.000 0.425 217 G N 2.317 111.151 108.800 0.057 0.000 2.340 217 G HA2 0.270 4.230 3.960 0.000 0.000 0.298 217 G HA3 0.270 4.230 3.960 0.000 0.000 0.298 217 G C -0.416 174.500 174.900 0.027 0.000 1.498 217 G CA -0.470 44.656 45.100 0.043 0.000 0.847 217 G HN 0.472 nan 8.290 nan 0.000 0.594 218 D N -0.190 120.238 120.400 0.047 0.000 2.263 218 D HA -0.081 4.559 4.640 0.000 0.000 0.208 218 D C 1.465 177.914 176.300 0.248 0.000 0.971 218 D CA 1.207 55.264 54.000 0.095 0.000 0.867 218 D CB 0.252 41.121 40.800 0.114 0.000 0.929 218 D HN 0.320 nan 8.370 nan 0.000 0.492 219 N N -0.584 118.252 118.700 0.226 0.000 2.203 219 N HA 0.163 4.903 4.740 0.000 0.000 0.207 219 N C -0.349 175.397 175.510 0.394 0.000 1.130 219 N CA -0.130 53.113 53.050 0.322 0.000 0.861 219 N CB 0.835 39.466 38.487 0.240 0.000 1.005 219 N HN 0.050 nan 8.380 nan 0.000 0.507 220 I N -0.025 120.726 120.570 0.302 0.000 2.428 220 I HA 0.527 4.697 4.170 0.000 0.000 0.296 220 I C 0.742 177.087 176.117 0.379 0.000 0.985 220 I CA -0.488 60.958 61.300 0.243 0.000 1.260 220 I CB 1.664 39.737 38.000 0.122 0.000 1.389 220 I HN -0.069 nan 8.210 nan 0.000 0.484 221 G N 4.472 113.491 108.800 0.366 0.000 2.662 221 G HA2 0.589 4.549 3.960 0.000 0.000 0.302 221 G HA3 0.589 4.549 3.960 0.000 0.000 0.302 221 G C -1.888 173.145 174.900 0.223 0.000 1.389 221 G CA -0.320 45.086 45.100 0.509 0.000 0.998 221 G HN 0.257 nan 8.290 nan 0.000 0.502 222 Y N 0.745 121.147 120.300 0.170 0.000 2.341 222 Y HA 0.622 5.172 4.550 0.000 0.000 0.337 222 Y C 0.095 176.179 175.900 0.306 0.000 1.014 222 Y CA -0.533 57.688 58.100 0.202 0.000 1.111 222 Y CB 2.100 40.592 38.460 0.054 0.000 1.194 222 Y HN 0.318 nan 8.280 nan 0.000 0.462 223 I N 2.588 123.485 120.570 0.546 0.000 2.436 223 I HA 0.379 4.549 4.170 0.000 0.000 0.289 223 I C -0.441 175.914 176.117 0.397 0.000 1.010 223 I CA -0.337 61.265 61.300 0.504 0.000 1.098 223 I CB 2.109 40.451 38.000 0.570 0.000 1.266 223 I HN 0.495 nan 8.210 nan 0.000 0.434 224 T N 5.940 120.624 114.554 0.217 0.000 2.770 224 T HA 0.545 4.896 4.350 0.000 0.000 0.283 224 T C -0.594 174.120 174.700 0.024 0.000 0.988 224 T CA -0.284 61.904 62.100 0.148 0.000 0.957 224 T CB 0.312 69.228 68.868 0.079 0.000 0.930 224 T HN 0.052 nan 8.240 nan 0.000 0.443 225 F N 2.159 122.093 119.950 -0.027 0.000 2.421 225 F HA 0.539 5.066 4.527 0.000 0.000 0.337 225 F C 0.112 175.863 175.800 -0.081 0.000 1.105 225 F CA -0.887 57.065 58.000 -0.079 0.000 1.049 225 F CB 1.451 40.388 39.000 -0.105 0.000 1.139 225 F HN 0.186 nan 8.300 nan 0.000 0.479 226 V N 5.610 125.529 119.914 0.008 0.000 2.326 226 V HA 0.352 4.472 4.120 0.000 0.000 0.281 226 V C -0.287 175.631 176.094 -0.293 0.000 1.015 226 V CA -0.719 61.476 62.300 -0.175 0.000 0.823 226 V CB 1.044 32.719 31.823 -0.248 0.000 1.009 226 V HN 0.496 nan 8.190 nan 0.000 0.436 227 L N 5.354 126.428 121.223 -0.248 0.000 2.295 227 L HA 0.621 4.961 4.340 0.000 0.000 0.285 227 L C -0.530 176.169 176.870 -0.287 0.000 1.035 227 L CA -0.161 54.594 54.840 -0.141 0.000 0.806 227 L CB 1.167 43.164 42.059 -0.104 0.000 1.214 227 L HN 0.415 nan 8.230 nan 0.000 0.426 228 F N 2.585 122.649 119.950 0.189 0.000 2.450 228 F HA 0.398 4.925 4.527 0.000 0.000 0.328 228 F C -1.295 174.409 175.800 -0.160 0.000 1.068 228 F CA -1.752 56.231 58.000 -0.027 0.000 1.007 228 F CB 0.356 39.302 39.000 -0.090 0.000 1.251 228 F HN 0.311 nan 8.300 nan 0.000 0.492 229 P HA -0.220 nan 4.420 nan 0.000 0.217 229 P C 1.255 178.496 177.300 -0.099 0.000 1.151 229 P CA 1.949 65.028 63.100 -0.034 0.000 0.849 229 P CB -0.075 31.628 31.700 0.005 0.000 0.787 230 R N -1.504 118.882 120.500 -0.189 0.000 2.241 230 R HA -0.134 4.206 4.340 0.000 0.000 0.224 230 R C 1.602 177.761 176.300 -0.234 0.000 1.101 230 R CA 1.461 57.414 56.100 -0.244 0.000 0.995 230 R CB -1.040 29.061 30.300 -0.332 0.000 0.870 230 R HN 0.318 nan 8.270 nan 0.000 0.463 231 H N 0.176 119.235 119.070 -0.019 0.000 2.553 231 H HA 0.089 4.645 4.556 0.000 0.000 0.276 231 H C 1.438 176.655 175.328 -0.184 0.000 0.979 231 H CA 1.512 57.520 56.048 -0.067 0.000 1.268 231 H CB 0.591 30.319 29.762 -0.056 0.000 1.450 231 H HN 0.454 nan 8.280 nan 0.000 0.527 232 T N -0.578 113.852 114.554 -0.207 0.000 3.069 232 T HA 0.018 4.368 4.350 0.000 0.000 0.252 232 T C 0.715 175.362 174.700 -0.088 0.000 1.053 232 T CA -0.487 61.329 62.100 -0.474 0.000 0.964 232 T CB -0.362 67.984 68.868 -0.870 0.000 1.005 232 T HN 0.269 nan 8.240 nan 0.000 0.532 233 N N 1.443 120.131 118.700 -0.019 0.000 2.317 233 N HA 0.465 5.205 4.740 0.000 0.000 0.245 233 N C 1.552 177.109 175.510 0.079 0.000 1.294 233 N CA 0.015 53.087 53.050 0.037 0.000 0.924 233 N CB 0.338 38.834 38.487 0.016 0.000 1.186 233 N HN 0.025 nan 8.380 nan 0.000 0.495 234 A N -0.319 122.547 122.820 0.075 0.000 2.024 234 A HA -0.185 4.135 4.320 0.000 0.000 0.220 234 A C 2.209 179.833 177.584 0.067 0.000 1.164 234 A CA 1.928 54.012 52.037 0.078 0.000 0.643 234 A CB -1.179 17.857 19.000 0.060 0.000 0.806 234 A HN 0.732 nan 8.150 nan 0.000 0.451 235 S N -1.468 114.264 115.700 0.053 0.000 2.425 235 S HA 0.245 4.715 4.470 0.000 0.000 0.225 235 S C 1.833 176.466 174.600 0.055 0.000 1.024 235 S CA 1.109 59.337 58.200 0.046 0.000 0.951 235 S CB -0.181 63.038 63.200 0.032 0.000 0.796 235 S HN 0.760 nan 8.310 nan 0.000 0.498 236 A N 0.648 123.505 122.820 0.063 0.000 2.140 236 A HA 0.368 4.688 4.320 0.000 0.000 0.209 236 A C 1.853 179.499 177.584 0.104 0.000 1.181 236 A CA 0.196 52.278 52.037 0.075 0.000 0.824 236 A CB -0.367 18.677 19.000 0.074 0.000 0.879 236 A HN 0.461 nan 8.150 nan 0.000 0.480 237 R N 0.599 121.181 120.500 0.136 0.000 2.162 237 R HA -0.245 4.095 4.340 0.000 0.000 0.245 237 R C 1.453 177.858 176.300 0.175 0.000 1.129 237 R CA 2.464 58.701 56.100 0.228 0.000 0.940 237 R CB -0.317 30.122 30.300 0.232 0.000 0.875 237 R HN 0.492 nan 8.270 nan 0.000 0.437 238 D N -0.744 119.725 120.400 0.115 0.000 2.097 238 D HA -0.166 4.474 4.640 0.000 0.000 0.195 238 D C 1.601 177.942 176.300 0.068 0.000 0.989 238 D CA 1.456 55.505 54.000 0.083 0.000 0.827 238 D CB -0.563 40.281 40.800 0.072 0.000 0.966 238 D HN 0.288 nan 8.370 nan 0.000 0.456 239 N N 0.025 118.765 118.700 0.067 0.000 2.120 239 N HA -0.131 4.609 4.740 0.000 0.000 0.188 239 N C 1.631 177.158 175.510 0.028 0.000 1.024 239 N CA 1.866 54.945 53.050 0.049 0.000 0.852 239 N CB -0.109 38.407 38.487 0.048 0.000 1.003 239 N HN -0.055 nan 8.380 nan 0.000 0.424 240 T N 0.366 114.948 114.554 0.047 0.000 2.746 240 T HA -0.056 4.294 4.350 0.000 0.000 0.267 240 T C 1.857 176.522 174.700 -0.059 0.000 1.039 240 T CA 1.191 63.299 62.100 0.014 0.000 1.142 240 T CB -0.252 68.667 68.868 0.086 0.000 0.866 240 T HN 0.229 nan 8.240 nan 0.000 0.444 241 I N 1.393 121.938 120.570 -0.042 0.000 2.226 241 I HA -0.183 3.987 4.170 0.000 0.000 0.245 241 I C 2.354 178.443 176.117 -0.047 0.000 1.100 241 I CA 0.885 62.060 61.300 -0.208 0.000 1.374 241 I CB -0.350 37.576 38.000 -0.124 0.000 1.057 241 I HN 0.156 nan 8.210 nan 0.000 0.413 242 N N 0.833 119.560 118.700 0.045 0.000 2.137 242 N HA -0.167 4.574 4.740 0.000 0.000 0.190 242 N C 1.836 177.373 175.510 0.044 0.000 1.017 242 N CA 1.388 54.527 53.050 0.147 0.000 0.859 242 N CB -0.362 38.178 38.487 0.088 0.000 1.002 242 N HN 0.333 nan 8.380 nan 0.000 0.428 243 L N -0.468 120.712 121.223 -0.072 0.000 2.049 243 L HA 0.006 4.346 4.340 0.000 0.000 0.203 243 L C 2.104 178.817 176.870 -0.263 0.000 1.074 243 L CA 0.416 55.151 54.840 -0.176 0.000 0.749 243 L CB -0.318 41.639 42.059 -0.170 0.000 0.907 243 L HN 0.040 nan 8.230 nan 0.000 0.439 244 I N -0.167 120.225 120.570 -0.295 0.000 2.361 244 I HA -0.303 3.867 4.170 0.000 0.000 0.251 244 I C 2.618 178.620 176.117 -0.192 0.000 1.133 244 I CA 1.461 62.546 61.300 -0.358 0.000 1.413 244 I CB -0.439 37.297 38.000 -0.440 0.000 1.073 244 I HN 0.382 nan 8.210 nan 0.000 0.424 245 H N -1.100 117.784 119.070 -0.310 0.000 2.555 245 H HA 0.046 4.602 4.556 0.000 0.000 0.269 245 H C 1.528 176.663 175.328 -0.322 0.000 0.988 245 H CA 1.398 57.268 56.048 -0.297 0.000 1.178 245 H CB -0.594 28.949 29.762 -0.366 0.000 1.373 245 H HN 0.440 nan 8.280 nan 0.000 0.588 246 T N -3.100 111.053 114.554 -0.668 0.000 3.069 246 T HA 0.005 4.355 4.350 0.000 0.000 0.252 246 T C 1.516 175.984 174.700 -0.387 0.000 1.053 246 T CA -0.388 61.369 62.100 -0.572 0.000 0.964 246 T CB -0.788 67.787 68.868 -0.489 0.000 1.005 246 T HN 0.207 nan 8.240 nan 0.000 0.532 247 F N 3.092 122.732 119.950 -0.517 0.000 2.069 247 F HA 0.046 4.573 4.527 0.000 0.000 0.298 247 F C 2.524 178.065 175.800 -0.432 0.000 1.113 247 F CA 1.218 58.921 58.000 -0.495 0.000 1.214 247 F CB -0.253 38.313 39.000 -0.723 0.000 0.978 247 F HN 0.031 nan 8.300 nan 0.000 0.474 248 R N 0.867 120.808 120.500 -0.933 0.000 2.083 248 R HA -0.191 4.150 4.340 0.000 0.000 0.237 248 R C 1.772 177.805 176.300 -0.445 0.000 1.137 248 R CA 2.324 57.974 56.100 -0.751 0.000 0.951 248 R CB -1.167 28.828 30.300 -0.507 0.000 0.851 248 R HN 0.357 nan 8.270 nan 0.000 0.434 249 D N -0.702 119.442 120.400 -0.428 0.000 2.183 249 D HA -0.160 4.480 4.640 0.000 0.000 0.203 249 D C 1.670 177.770 176.300 -0.333 0.000 0.969 249 D CA 0.815 54.565 54.000 -0.417 0.000 0.842 249 D CB -0.306 40.100 40.800 -0.656 0.000 0.957 249 D HN 0.300 nan 8.370 nan 0.000 0.484 250 Y N 1.472 121.516 120.300 -0.428 0.000 2.181 250 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 250 Y C 2.175 177.974 175.900 -0.168 0.000 1.146 250 Y CA 1.036 59.003 58.100 -0.222 0.000 1.164 250 Y CB -0.265 38.117 38.460 -0.130 0.000 0.982 250 Y HN -0.089 nan 8.280 nan 0.000 0.515 251 L N -0.337 120.678 121.223 -0.347 0.000 2.027 251 L HA -0.215 4.125 4.340 0.000 0.000 0.206 251 L C 2.383 178.979 176.870 -0.457 0.000 1.074 251 L CA 2.039 56.609 54.840 -0.450 0.000 0.745 251 L CB -1.094 40.570 42.059 -0.658 0.000 0.898 251 L HN 0.296 nan 8.230 nan 0.000 0.433 252 H N -1.901 116.965 119.070 -0.339 0.000 2.389 252 H HA -0.192 4.364 4.556 0.000 0.000 0.299 252 H C 2.060 177.242 175.328 -0.242 0.000 1.081 252 H CA 1.986 57.888 56.048 -0.244 0.000 1.345 252 H CB -0.267 29.367 29.762 -0.214 0.000 1.393 252 H HN 0.504 nan 8.280 nan 0.000 0.520 253 Y N 1.728 121.834 120.300 -0.323 0.000 2.128 253 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 253 Y C 2.526 178.114 175.900 -0.521 0.000 1.154 253 Y CA 1.671 59.518 58.100 -0.422 0.000 1.149 253 Y CB -0.601 37.531 38.460 -0.545 0.000 0.976 253 Y HN 0.213 nan 8.280 nan 0.000 0.505 254 H N -0.249 118.425 119.070 -0.660 0.000 2.462 254 H HA -0.051 4.506 4.556 0.000 0.000 0.292 254 H C 2.449 177.353 175.328 -0.707 0.000 1.049 254 H CA 1.681 57.247 56.048 -0.803 0.000 1.334 254 H CB -0.159 29.091 29.762 -0.852 0.000 1.404 254 H HN 0.432 nan 8.280 nan 0.000 0.544 255 I N 0.754 120.978 120.570 -0.576 0.000 2.252 255 I HA -0.248 3.922 4.170 0.000 0.000 0.245 255 I C 2.327 178.333 176.117 -0.186 0.000 1.102 255 I CA 1.233 62.326 61.300 -0.345 0.000 1.385 255 I CB -0.057 37.792 38.000 -0.252 0.000 1.064 255 I HN 0.122 nan 8.210 nan 0.000 0.414 256 K N -0.052 120.222 120.400 -0.209 0.000 2.057 256 K HA -0.134 4.186 4.320 0.000 0.000 0.206 256 K C 2.207 178.701 176.600 -0.177 0.000 1.050 256 K CA 1.441 57.640 56.287 -0.146 0.000 0.935 256 K CB -0.283 32.159 32.500 -0.096 0.000 0.715 256 K HN 0.373 nan 8.250 nan 0.000 0.439 257 C N 0.291 119.409 119.300 -0.302 0.000 2.435 257 C HA -0.064 4.396 4.460 0.000 0.000 0.279 257 C C 3.033 177.977 174.990 -0.077 0.000 1.321 257 C CA 0.841 59.712 59.018 -0.247 0.000 1.752 257 C CB -0.649 26.812 27.740 -0.465 0.000 1.959 257 C HN 0.541 nan 8.230 nan 0.000 0.500 258 S N 0.494 116.175 115.700 -0.032 0.000 2.368 258 S HA -0.171 4.300 4.470 0.000 0.000 0.225 258 S C 1.935 176.549 174.600 0.024 0.000 1.030 258 S CA 1.445 59.699 58.200 0.090 0.000 0.999 258 S CB -0.208 63.123 63.200 0.219 0.000 0.844 258 S HN 0.653 nan 8.310 nan 0.000 0.459 259 K N 0.791 121.145 120.400 -0.078 0.000 2.097 259 K HA -0.001 4.319 4.320 0.000 0.000 0.206 259 K C 2.431 178.793 176.600 -0.398 0.000 1.049 259 K CA 1.130 57.284 56.287 -0.222 0.000 0.933 259 K CB -0.398 31.976 32.500 -0.211 0.000 0.717 259 K HN 0.453 nan 8.250 nan 0.000 0.442 260 A N 1.011 123.704 122.820 -0.212 0.000 1.877 260 A HA -0.215 4.105 4.320 0.000 0.000 0.216 260 A C 2.088 179.659 177.584 -0.022 0.000 1.186 260 A CA 1.365 53.341 52.037 -0.101 0.000 0.620 260 A CB -0.825 18.177 19.000 0.002 0.000 0.822 260 A HN 0.412 nan 8.150 nan 0.000 0.443 261 Y N 0.763 121.020 120.300 -0.072 0.000 2.128 261 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 261 Y C 1.979 177.862 175.900 -0.028 0.000 1.154 261 Y CA 1.566 59.645 58.100 -0.035 0.000 1.149 261 Y CB -0.217 38.223 38.460 -0.033 0.000 0.976 261 Y HN 0.241 nan 8.280 nan 0.000 0.505 262 I N 0.259 120.670 120.570 -0.266 0.000 2.264 262 I HA -0.331 3.839 4.170 0.000 0.000 0.248 262 I C 2.349 178.362 176.117 -0.173 0.000 1.111 262 I CA 1.669 62.802 61.300 -0.279 0.000 1.382 262 I CB -1.685 36.235 38.000 -0.134 0.000 1.060 262 I HN 0.436 nan 8.210 nan 0.000 0.418 263 H N 0.399 119.386 119.070 -0.139 0.000 2.352 263 H HA -0.169 4.388 4.556 0.000 0.000 0.299 263 H C 2.342 177.587 175.328 -0.139 0.000 1.097 263 H CA 1.962 57.948 56.048 -0.104 0.000 1.311 263 H CB 0.046 29.776 29.762 -0.054 0.000 1.377 263 H HN 0.450 nan 8.280 nan 0.000 0.504 264 T N -0.448 114.070 114.554 -0.060 0.000 2.720 264 T HA -0.165 4.185 4.350 0.000 0.000 0.268 264 T C 2.003 176.595 174.700 -0.180 0.000 1.037 264 T CA 0.923 62.955 62.100 -0.112 0.000 1.144 264 T CB -0.148 68.659 68.868 -0.102 0.000 0.864 264 T HN 0.269 nan 8.240 nan 0.000 0.444 265 R N 0.675 120.979 120.500 -0.328 0.000 2.083 265 R HA 0.012 4.352 4.340 0.000 0.000 0.237 265 R C 2.754 178.964 176.300 -0.150 0.000 1.137 265 R CA 1.875 57.819 56.100 -0.260 0.000 0.951 265 R CB -0.543 29.569 30.300 -0.313 0.000 0.851 265 R HN 0.510 nan 8.270 nan 0.000 0.434 266 M N -0.230 119.308 119.600 -0.103 0.000 2.159 266 M HA -0.161 4.319 4.480 0.000 0.000 0.263 266 M C 2.275 178.538 176.300 -0.062 0.000 1.063 266 M CA 1.645 56.912 55.300 -0.055 0.000 1.110 266 M CB -0.374 32.228 32.600 0.004 0.000 1.374 266 M HN 0.097 nan 8.290 nan 0.000 0.411 267 R N 0.423 120.886 120.500 -0.061 0.000 2.073 267 R HA -0.102 4.238 4.340 0.000 0.000 0.234 267 R C 2.433 178.689 176.300 -0.073 0.000 1.134 267 R CA 1.614 57.679 56.100 -0.057 0.000 0.952 267 R CB -0.625 29.647 30.300 -0.047 0.000 0.850 267 R HN 0.392 nan 8.270 nan 0.000 0.433 268 A N 1.354 124.120 122.820 -0.091 0.000 1.877 268 A HA -0.210 4.111 4.320 0.000 0.000 0.216 268 A C 2.091 179.579 177.584 -0.161 0.000 1.186 268 A CA 1.584 53.559 52.037 -0.104 0.000 0.620 268 A CB -0.284 18.657 19.000 -0.097 0.000 0.822 268 A HN 0.090 nan 8.150 nan 0.000 0.443 269 K N -0.618 119.658 120.400 -0.208 0.000 2.097 269 K HA -0.050 4.270 4.320 0.000 0.000 0.205 269 K C 1.992 178.296 176.600 -0.493 0.000 1.050 269 K CA 2.030 58.084 56.287 -0.388 0.000 0.938 269 K CB -0.627 31.657 32.500 -0.360 0.000 0.718 269 K HN 0.428 nan 8.250 nan 0.000 0.442 270 T N -0.476 113.956 114.554 -0.205 0.000 2.777 270 T HA -0.133 4.218 4.350 0.000 0.000 0.266 270 T C 1.861 176.551 174.700 -0.017 0.000 1.040 270 T CA 1.523 63.608 62.100 -0.025 0.000 1.141 270 T CB -0.487 68.402 68.868 0.035 0.000 0.868 270 T HN 0.357 nan 8.240 nan 0.000 0.444 271 S N 1.223 116.888 115.700 -0.058 0.000 2.370 271 S HA -0.200 4.270 4.470 0.000 0.000 0.226 271 S C 1.729 176.305 174.600 -0.039 0.000 1.033 271 S CA 1.661 59.840 58.200 -0.035 0.000 1.011 271 S CB -0.577 62.596 63.200 -0.045 0.000 0.852 271 S HN 0.360 nan 8.310 nan 0.000 0.457 272 D N 0.472 120.804 120.400 -0.114 0.000 2.117 272 D HA -0.029 4.611 4.640 0.000 0.000 0.197 272 D C 1.690 177.984 176.300 -0.010 0.000 0.987 272 D CA 1.112 55.047 54.000 -0.109 0.000 0.829 272 D CB -0.613 40.069 40.800 -0.198 0.000 0.961 272 D HN 0.557 nan 8.370 nan 0.000 0.460 273 F N 0.710 120.655 119.950 -0.009 0.000 2.095 273 F HA -0.164 4.363 4.527 0.000 0.000 0.298 273 F C 2.391 178.186 175.800 -0.008 0.000 1.104 273 F CA 0.371 58.366 58.000 -0.008 0.000 1.232 273 F CB -0.213 38.781 39.000 -0.009 0.000 0.987 273 F HN -0.063 nan 8.300 nan 0.000 0.475 274 L N -0.044 121.291 121.223 0.186 0.000 2.083 274 L HA -0.233 4.107 4.340 0.000 0.000 0.209 274 L C 2.266 179.176 176.870 0.066 0.000 1.083 274 L CA 1.414 56.313 54.840 0.099 0.000 0.752 274 L CB -0.658 41.439 42.059 0.064 0.000 0.899 274 L HN 0.134 nan 8.230 nan 0.000 0.433 275 K N -0.267 120.167 120.400 0.057 0.000 2.057 275 K HA -0.110 4.210 4.320 0.000 0.000 0.206 275 K C 2.091 178.718 176.600 0.046 0.000 1.050 275 K CA 1.088 57.398 56.287 0.037 0.000 0.935 275 K CB -0.229 32.284 32.500 0.022 0.000 0.715 275 K HN 0.080 nan 8.250 nan 0.000 0.439 276 V N 2.194 122.151 119.914 0.071 0.000 2.261 276 V HA -0.260 3.860 4.120 0.000 0.000 0.246 276 V C 2.315 178.439 176.094 0.051 0.000 1.047 276 V CA 1.576 63.918 62.300 0.069 0.000 1.015 276 V CB -0.430 31.459 31.823 0.110 0.000 0.642 276 V HN 0.318 nan 8.190 nan 0.000 0.446 277 L N 0.305 121.561 121.223 0.056 0.000 2.013 277 L HA -0.246 4.094 4.340 0.000 0.000 0.212 277 L C 2.487 179.370 176.870 0.021 0.000 1.073 277 L CA 1.895 56.752 54.840 0.030 0.000 0.753 277 L CB -0.606 41.469 42.059 0.028 0.000 0.890 277 L HN 0.470 nan 8.230 nan 0.000 0.432 278 N N -0.132 118.583 118.700 0.025 0.000 2.381 278 N HA -0.136 4.605 4.740 0.000 0.000 0.182 278 N C 1.612 177.131 175.510 0.014 0.000 1.025 278 N CA 0.809 53.869 53.050 0.017 0.000 0.888 278 N CB -0.151 38.346 38.487 0.017 0.000 0.965 278 N HN 0.364 nan 8.380 nan 0.000 0.438 279 R N 0.483 120.993 120.500 0.018 0.000 2.339 279 R HA 0.131 4.471 4.340 0.000 0.000 0.199 279 R C 1.418 177.725 176.300 0.011 0.000 1.018 279 R CA 0.259 56.367 56.100 0.014 0.000 1.036 279 R CB 0.090 30.400 30.300 0.017 0.000 0.899 279 R HN 0.124 nan 8.270 nan 0.000 0.473 280 A N 0.893 123.719 122.820 0.010 0.000 2.218 280 A HA 0.054 4.374 4.320 0.000 0.000 0.209 280 A C 0.580 178.167 177.584 0.004 0.000 1.168 280 A CA 0.032 52.072 52.037 0.006 0.000 0.804 280 A CB 0.135 19.137 19.000 0.003 0.000 0.834 280 A HN 0.116 nan 8.150 nan 0.000 0.482 281 R N 0.133 120.636 120.500 0.005 0.000 2.490 281 R HA 0.324 4.664 4.340 0.000 0.000 0.278 281 R C -1.719 174.583 176.300 0.003 0.000 1.069 281 R CA -1.638 54.464 56.100 0.003 0.000 1.080 281 R CB 0.244 30.547 30.300 0.004 0.000 1.030 281 R HN 0.032 nan 8.270 nan 0.000 0.491 282 P HA -0.083 nan 4.420 nan 0.000 0.218 282 P C -0.634 176.667 177.300 0.003 0.000 1.149 282 P CA 1.350 64.451 63.100 0.002 0.000 0.817 282 P CB 0.347 32.048 31.700 0.001 0.000 0.785 283 D N -4.269 116.133 120.400 0.003 0.000 4.226 283 D HA 0.141 4.781 4.640 0.000 0.000 0.360 283 D C -0.579 175.723 176.300 0.003 0.000 1.654 283 D CA -0.045 53.957 54.000 0.003 0.000 0.921 283 D CB -0.942 39.860 40.800 0.003 0.000 1.407 283 D HN 0.003 nan 8.370 nan 0.000 0.552 284 A N 0.000 122.821 122.820 0.002 0.000 2.254 284 A HA 0.000 4.320 4.320 0.000 0.000 0.244 284 A CA 0.000 52.038 52.037 0.002 0.000 0.836 284 A CB 0.000 19.001 19.000 0.002 0.000 0.831 284 A HN 0.000 nan 8.150 nan 0.000 0.486