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 3m7v_1_B DATA FIRST_RESID 3 DATA SEQUENCE TFNRIHLVVL DSVGIGAAPD ANNFSNAGVP DGASDTLGHI SKTVGLNVPN DATA SEQUENCE MAKIGLGNIP RDTPLKTVPA ENHPTGYVTK LEEVSLGKDT MTGHWEIMGL DATA SEQUENCE NITEPFDTFW NGFPEEIISK IEKFSGRKVI REANKPYSGT AVIDDFGPRQ DATA SEQUENCE METGELIIYT SADPVLQIAA HEDVIPLDEL YRICEYARSI TLERPALLGR DATA SEQUENCE IIARPYVGKP RNFTRTANRH DYALSPFAPT VLNKLADAGV STYAVGKIND DATA SEQUENCE IFNGSGITND MGHNKSNSHG VDTLIKTMGL SAFTKGFSFT NLVDFDALYG DATA SEQUENCE HRRNAHGYRD CLHEFDERLP EIIAAMKVDD LLLITADHGN DPTYAGTDHT DATA SEQUENCE REYVPLLAYS PSFTGNGVLP VGHYADISAT IADNFGVDTA MIGESFLDKL DATA SEQUENCE I 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.425 174.700 -0.458 0.000 1.109 3 T CA 0.000 61.889 62.100 -0.352 0.000 1.349 3 T CB 0.000 68.731 68.868 -0.229 0.000 0.612 4 F N 2.214 122.044 119.950 -0.200 0.000 2.410 4 F HA 0.395 4.921 4.527 -0.001 0.000 0.348 4 F C 1.661 177.359 175.800 -0.170 0.000 1.106 4 F CA -0.440 57.458 58.000 -0.170 0.000 1.163 4 F CB 1.362 40.263 39.000 -0.165 0.000 1.129 4 F HN 0.772 nan 8.300 nan 0.000 0.516 5 N N 1.832 120.586 118.700 0.090 0.000 2.270 5 N HA -0.011 4.728 4.740 -0.001 0.000 0.181 5 N C -0.257 175.399 175.510 0.244 0.000 1.016 5 N CA 0.988 54.118 53.050 0.133 0.000 0.870 5 N CB 0.314 38.841 38.487 0.067 0.000 0.979 5 N HN 0.515 nan 8.380 nan 0.000 0.431 6 R N -0.343 120.235 120.500 0.130 0.000 2.744 6 R HA 0.515 4.854 4.340 -0.001 0.000 0.279 6 R C -0.997 175.281 176.300 -0.038 0.000 0.977 6 R CA -0.665 55.483 56.100 0.081 0.000 0.906 6 R CB 2.208 32.332 30.300 -0.292 0.000 1.197 6 R HN -0.010 nan 8.270 nan 0.000 0.463 7 I N 2.627 123.238 120.570 0.067 0.000 2.466 7 I HA 0.322 4.492 4.170 -0.001 0.000 0.289 7 I C -0.609 175.484 176.117 -0.039 0.000 1.026 7 I CA -0.916 60.390 61.300 0.010 0.000 1.078 7 I CB 1.854 40.003 38.000 0.249 0.000 1.249 7 I HN 0.445 nan 8.210 nan 0.000 0.429 8 H N 6.419 125.625 119.070 0.227 0.000 2.595 8 H HA 0.385 4.941 4.556 -0.000 0.000 0.313 8 H C -0.985 174.442 175.328 0.166 0.000 1.023 8 H CA -0.796 55.351 56.048 0.166 0.000 1.218 8 H CB 2.350 32.193 29.762 0.136 0.000 1.403 8 H HN 0.295 nan 8.280 nan 0.000 0.477 9 L N 4.441 125.807 121.223 0.239 0.000 2.287 9 L HA 0.371 4.711 4.340 -0.001 0.000 0.287 9 L C -0.973 176.064 176.870 0.278 0.000 1.022 9 L CA -0.604 54.377 54.840 0.235 0.000 0.814 9 L CB 1.257 43.433 42.059 0.195 0.000 1.217 9 L HN 0.291 nan 8.230 nan 0.000 0.420 10 V N 6.041 126.098 119.914 0.238 0.000 2.409 10 V HA 0.456 4.576 4.120 -0.001 0.000 0.291 10 V C -0.357 175.824 176.094 0.146 0.000 1.020 10 V CA -0.725 61.700 62.300 0.208 0.000 0.848 10 V CB 1.849 33.776 31.823 0.174 0.000 0.990 10 V HN 0.512 nan 8.190 nan 0.000 0.430 11 V N 6.622 126.638 119.914 0.171 0.000 2.350 11 V HA 0.360 4.480 4.120 -0.001 0.000 0.276 11 V C 0.084 176.168 176.094 -0.016 0.000 1.028 11 V CA -0.415 61.928 62.300 0.072 0.000 0.860 11 V CB 1.419 33.324 31.823 0.138 0.000 0.990 11 V HN 0.644 nan 8.190 nan 0.000 0.453 12 L N 4.642 125.759 121.223 -0.177 0.000 2.334 12 L HA 0.327 4.667 4.340 -0.001 0.000 0.286 12 L C 0.612 177.324 176.870 -0.264 0.000 1.108 12 L CA -0.191 54.458 54.840 -0.319 0.000 0.875 12 L CB 0.182 41.793 42.059 -0.747 0.000 1.246 12 L HN 0.585 nan 8.230 nan 0.000 0.439 13 D N 3.261 123.662 120.400 0.003 0.000 2.434 13 D HA -0.032 4.608 4.640 -0.001 0.000 0.252 13 D C 1.003 177.215 176.300 -0.147 0.000 1.185 13 D CA 1.142 55.116 54.000 -0.042 0.000 0.886 13 D CB 0.750 41.620 40.800 0.116 0.000 1.148 13 D HN 0.813 nan 8.370 nan 0.000 0.483 14 S N 1.111 116.537 115.700 -0.456 0.000 2.827 14 S HA -0.188 4.282 4.470 -0.001 0.000 0.269 14 S C 0.114 174.624 174.600 -0.149 0.000 1.323 14 S CA 0.521 58.463 58.200 -0.430 0.000 1.176 14 S CB -1.938 61.230 63.200 -0.055 0.000 1.436 14 S HN 0.257 nan 8.310 nan 0.000 0.673 15 V N 2.880 122.662 119.914 -0.220 0.000 2.149 15 V HA 0.599 4.718 4.120 -0.001 0.000 0.245 15 V C 1.451 177.443 176.094 -0.170 0.000 1.349 15 V CA 0.202 62.398 62.300 -0.175 0.000 1.289 15 V CB -0.399 31.212 31.823 -0.354 0.000 1.401 15 V HN 0.721 nan 8.190 nan 0.000 0.501 16 G N 2.364 111.083 108.800 -0.134 0.000 2.537 16 G HA2 0.520 4.479 3.960 -0.001 0.000 0.273 16 G HA3 0.520 4.479 3.960 -0.001 0.000 0.273 16 G C 0.053 174.889 174.900 -0.107 0.000 1.189 16 G CA -0.423 44.613 45.100 -0.106 0.000 0.881 16 G HN 0.614 nan 8.290 nan 0.000 0.535 17 I N 0.487 121.022 120.570 -0.060 0.000 3.491 17 I HA 0.495 4.665 4.170 -0.001 0.000 0.332 17 I C 0.455 176.548 176.117 -0.038 0.000 1.565 17 I CA 0.502 61.761 61.300 -0.068 0.000 1.050 17 I CB -0.134 37.824 38.000 -0.071 0.000 1.348 17 I HN 0.972 nan 8.210 nan 0.000 0.506 18 G N 1.249 110.028 108.800 -0.035 0.000 2.528 18 G HA2 0.242 4.201 3.960 -0.001 0.000 0.681 18 G HA3 0.242 4.201 3.960 -0.001 0.000 0.681 18 G C -0.377 174.552 174.900 0.048 0.000 1.340 18 G CA -0.523 44.563 45.100 -0.024 0.000 0.855 18 G HN 0.506 nan 8.290 nan 0.000 0.649 19 A N 0.595 123.399 122.820 -0.026 0.000 2.584 19 A HA 0.624 4.944 4.320 -0.001 0.000 0.239 19 A C 1.352 178.909 177.584 -0.045 0.000 1.043 19 A CA 1.672 53.681 52.037 -0.047 0.000 0.756 19 A CB 0.019 19.001 19.000 -0.030 0.000 0.963 19 A HN 2.526 nan 8.150 nan 0.000 0.511 20 A N 4.263 126.961 122.820 -0.204 0.000 2.313 20 A HA 0.586 4.906 4.320 -0.001 0.000 0.261 20 A C -1.069 176.387 177.584 -0.213 0.000 1.090 20 A CA -1.108 50.651 52.037 -0.463 0.000 0.807 20 A CB -0.276 18.441 19.000 -0.471 0.000 1.055 20 A HN 0.606 nan 8.150 nan 0.000 0.492 21 P HA -0.138 nan 4.420 nan 0.000 0.218 21 P C 0.385 177.679 177.300 -0.010 0.000 1.148 21 P CA 1.723 64.796 63.100 -0.045 0.000 0.822 21 P CB 0.041 31.730 31.700 -0.018 0.000 0.784 22 D N -1.412 118.982 120.400 -0.010 0.000 2.358 22 D HA 0.133 4.772 4.640 -0.001 0.000 0.224 22 D C 1.419 177.822 176.300 0.172 0.000 1.123 22 D CA -0.064 53.982 54.000 0.077 0.000 0.833 22 D CB -0.706 40.163 40.800 0.115 0.000 0.946 22 D HN 0.017 nan 8.370 nan 0.000 0.505 23 A N 1.160 124.037 122.820 0.096 0.000 1.978 23 A HA -0.228 4.092 4.320 -0.001 0.000 0.220 23 A C 1.889 179.599 177.584 0.210 0.000 1.170 23 A CA 1.093 53.212 52.037 0.137 0.000 0.636 23 A CB -0.542 18.469 19.000 0.018 0.000 0.810 23 A HN 0.192 nan 8.150 nan 0.000 0.448 24 N N 0.739 119.516 118.700 0.128 0.000 2.550 24 N HA -0.071 4.668 4.740 -0.001 0.000 0.186 24 N C 0.533 176.069 175.510 0.045 0.000 1.110 24 N CA 0.566 53.671 53.050 0.092 0.000 0.912 24 N CB -0.367 38.154 38.487 0.058 0.000 0.968 24 N HN 0.438 nan 8.380 nan 0.000 0.448 25 N N -0.059 118.661 118.700 0.033 0.000 2.521 25 N HA 0.031 4.771 4.740 -0.001 0.000 0.188 25 N C -0.402 174.790 175.510 -0.530 0.000 1.146 25 N CA 0.355 53.268 53.050 -0.229 0.000 0.893 25 N CB 0.117 38.411 38.487 -0.322 0.000 0.975 25 N HN 0.165 nan 8.380 nan 0.000 0.451 26 F N -0.757 119.188 119.950 -0.008 0.000 2.611 26 F HA 0.555 5.082 4.527 -0.001 0.000 0.324 26 F C 0.556 176.364 175.800 0.013 0.000 1.061 26 F CA -1.008 56.989 58.000 -0.004 0.000 0.954 26 F CB 1.758 40.754 39.000 -0.006 0.000 1.301 26 F HN -0.255 nan 8.300 nan 0.000 0.482 27 S N 0.499 116.311 115.700 0.186 0.000 2.625 27 S HA 0.579 5.049 4.470 -0.001 0.000 0.271 27 S C -1.861 172.808 174.600 0.115 0.000 1.161 27 S CA -0.968 57.306 58.200 0.124 0.000 0.820 27 S CB 2.243 65.465 63.200 0.036 0.000 1.137 27 S HN 0.582 nan 8.310 nan 0.000 0.470 28 N N 0.533 119.301 118.700 0.112 0.000 2.519 28 N HA 0.494 5.234 4.740 -0.001 0.000 0.286 28 N C -0.243 175.277 175.510 0.016 0.000 1.079 28 N CA 0.380 53.489 53.050 0.099 0.000 0.878 28 N CB 1.685 40.311 38.487 0.232 0.000 1.375 28 N HN 1.464 nan 8.380 nan 0.000 0.514 29 A N 1.823 124.609 122.820 -0.057 0.000 2.704 29 A HA -0.172 4.148 4.320 -0.001 0.000 0.299 29 A C 1.392 178.901 177.584 -0.125 0.000 1.507 29 A CA 1.919 53.881 52.037 -0.125 0.000 0.776 29 A CB -1.917 17.031 19.000 -0.086 0.000 1.027 29 A HN 1.440 nan 8.150 nan 0.000 0.475 30 G N -3.738 104.991 108.800 -0.118 0.000 2.225 30 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.254 30 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.254 30 G C 0.361 175.233 174.900 -0.047 0.000 0.988 30 G CA 0.388 45.430 45.100 -0.097 0.000 0.625 30 G HN 1.838 nan 8.290 nan 0.000 0.527 31 V N 2.906 122.806 119.914 -0.024 0.000 2.385 31 V HA 0.443 4.563 4.120 -0.001 0.000 0.269 31 V C -1.517 174.633 176.094 0.093 0.000 1.043 31 V CA -1.512 60.788 62.300 -0.001 0.000 0.906 31 V CB 1.434 33.212 31.823 -0.075 0.000 0.995 31 V HN 0.107 nan 8.190 nan 0.000 0.467 32 P HA 0.113 nan 4.420 nan 0.000 0.269 32 P C 0.076 177.529 177.300 0.254 0.000 1.215 32 P CA -0.106 63.076 63.100 0.137 0.000 0.780 32 P CB 0.633 32.386 31.700 0.089 0.000 0.898 33 D N 1.069 121.600 120.400 0.218 0.000 2.363 33 D HA -0.000 4.640 4.640 -0.001 0.000 0.226 33 D C 2.070 178.412 176.300 0.070 0.000 1.020 33 D CA 0.684 54.764 54.000 0.133 0.000 0.892 33 D CB -0.643 40.187 40.800 0.051 0.000 0.900 33 D HN 0.487 nan 8.370 nan 0.000 0.531 34 G N 0.635 109.520 108.800 0.143 0.000 2.501 34 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.220 34 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.220 34 G C 1.362 176.336 174.900 0.123 0.000 1.114 34 G CA 0.777 45.940 45.100 0.104 0.000 0.757 34 G HN 0.356 nan 8.290 nan 0.000 0.559 35 A N 0.331 123.298 122.820 0.244 0.000 2.308 35 A HA 0.494 4.813 4.320 -0.001 0.000 0.217 35 A C 1.593 179.349 177.584 0.287 0.000 1.216 35 A CA 0.708 52.928 52.037 0.305 0.000 0.864 35 A CB -0.137 19.095 19.000 0.387 0.000 0.902 35 A HN 0.520 nan 8.150 nan 0.000 0.499 36 S N 0.076 115.706 115.700 -0.116 0.000 2.579 36 S HA 0.417 4.886 4.470 -0.001 0.000 0.275 36 S C -0.524 173.899 174.600 -0.295 0.000 1.345 36 S CA 0.062 58.011 58.200 -0.418 0.000 1.031 36 S CB 1.257 64.006 63.200 -0.752 0.000 0.892 36 S HN 0.252 nan 8.310 nan 0.000 0.529 37 D N 0.519 120.659 120.400 -0.434 0.000 2.349 37 D HA 0.210 4.850 4.640 -0.001 0.000 0.224 37 D C 0.603 176.653 176.300 -0.415 0.000 1.323 37 D CA -0.358 53.333 54.000 -0.515 0.000 0.917 37 D CB 0.545 40.859 40.800 -0.810 0.000 1.524 37 D HN 0.464 nan 8.370 nan 0.000 0.505 38 T N 2.198 116.597 114.554 -0.259 0.000 2.614 38 T HA -0.061 4.289 4.350 -0.001 0.000 0.263 38 T C 2.035 176.575 174.700 -0.266 0.000 1.055 38 T CA 0.976 62.922 62.100 -0.257 0.000 1.162 38 T CB -0.063 68.656 68.868 -0.248 0.000 0.863 38 T HN 0.374 nan 8.240 nan 0.000 0.414 39 L N 0.518 121.611 121.223 -0.218 0.000 2.046 39 L HA 0.001 4.341 4.340 -0.001 0.000 0.208 39 L C 2.974 179.767 176.870 -0.129 0.000 1.077 39 L CA 1.347 56.088 54.840 -0.164 0.000 0.747 39 L CB -0.854 41.132 42.059 -0.122 0.000 0.896 39 L HN 0.390 nan 8.230 nan 0.000 0.432 40 G N -1.481 107.228 108.800 -0.153 0.000 2.402 40 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.216 40 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.216 40 G C 1.282 176.173 174.900 -0.015 0.000 1.162 40 G CA 0.608 45.644 45.100 -0.107 0.000 0.777 40 G HN 0.462 nan 8.290 nan 0.000 0.539 41 H N -0.213 118.816 119.070 -0.068 0.000 2.395 41 H HA 0.116 4.672 4.556 -0.000 0.000 0.299 41 H C 2.593 177.871 175.328 -0.083 0.000 1.070 41 H CA 0.414 56.428 56.048 -0.057 0.000 1.356 41 H CB 0.150 29.893 29.762 -0.032 0.000 1.401 41 H HN 0.282 nan 8.280 nan 0.000 0.524 42 I N -0.144 120.420 120.570 -0.009 0.000 2.142 42 I HA -0.315 3.854 4.170 -0.001 0.000 0.240 42 I C 2.726 178.816 176.117 -0.045 0.000 1.078 42 I CA 1.088 62.346 61.300 -0.069 0.000 1.343 42 I CB -0.297 37.618 38.000 -0.141 0.000 1.046 42 I HN 0.184 nan 8.210 nan 0.000 0.405 43 S N 0.547 116.226 115.700 -0.034 0.000 2.374 43 S HA -0.248 4.221 4.470 -0.001 0.000 0.227 43 S C 1.988 176.579 174.600 -0.016 0.000 1.037 43 S CA 1.707 59.893 58.200 -0.023 0.000 1.024 43 S CB -0.167 63.021 63.200 -0.020 0.000 0.861 43 S HN 0.321 nan 8.310 nan 0.000 0.456 44 K N -0.120 120.282 120.400 0.004 0.000 2.288 44 K HA -0.021 4.298 4.320 -0.001 0.000 0.201 44 K C 2.150 178.739 176.600 -0.017 0.000 1.048 44 K CA 1.482 57.773 56.287 0.006 0.000 0.956 44 K CB -0.049 32.476 32.500 0.041 0.000 0.746 44 K HN 0.676 nan 8.250 nan 0.000 0.461 45 T N -2.607 111.925 114.554 -0.037 0.000 3.044 45 T HA -0.014 4.335 4.350 -0.001 0.000 0.237 45 T C 1.795 176.428 174.700 -0.112 0.000 1.001 45 T CA 0.571 62.629 62.100 -0.070 0.000 1.160 45 T CB -0.185 68.632 68.868 -0.084 0.000 0.889 45 T HN 0.023 nan 8.240 nan 0.000 0.442 46 V N -1.283 118.542 119.914 -0.149 0.000 3.643 46 V HA 0.681 4.800 4.120 -0.001 0.000 0.280 46 V C 1.133 177.172 176.094 -0.092 0.000 1.351 46 V CA -0.057 62.123 62.300 -0.200 0.000 1.073 46 V CB -0.903 30.694 31.823 -0.377 0.000 0.863 46 V HN 1.041 nan 8.190 nan 0.000 0.436 47 G N 0.543 109.307 108.800 -0.060 0.000 2.746 47 G HA2 0.142 4.102 3.960 -0.001 0.000 0.685 47 G HA3 0.142 4.102 3.960 -0.001 0.000 0.685 47 G C -1.366 173.519 174.900 -0.025 0.000 1.350 47 G CA -0.091 44.988 45.100 -0.035 0.000 0.837 47 G HN 1.349 nan 8.290 nan 0.000 0.564 48 L N 0.395 121.612 121.223 -0.009 0.000 2.737 48 L HA 0.683 5.022 4.340 -0.001 0.000 0.261 48 L C -0.869 176.020 176.870 0.032 0.000 0.949 48 L CA -0.679 54.172 54.840 0.018 0.000 0.952 48 L CB 2.006 44.076 42.059 0.018 0.000 1.337 48 L HN 0.984 nan 8.230 nan 0.000 0.430 49 N N 3.658 122.393 118.700 0.058 0.000 2.564 49 N HA 0.610 5.350 4.740 -0.001 0.000 0.248 49 N C -1.049 174.572 175.510 0.184 0.000 0.986 49 N CA -0.327 52.775 53.050 0.087 0.000 0.921 49 N CB 1.408 39.920 38.487 0.041 0.000 1.136 49 N HN 0.364 nan 8.380 nan 0.000 0.509 50 V N 2.714 122.697 119.914 0.114 0.000 2.405 50 V HA 0.510 4.630 4.120 -0.001 0.000 0.253 50 V C -1.984 174.136 176.094 0.044 0.000 0.963 50 V CA -1.231 61.127 62.300 0.096 0.000 1.003 50 V CB 0.939 32.821 31.823 0.098 0.000 1.251 50 V HN 0.437 nan 8.190 nan 0.000 0.520 51 P HA -0.068 nan 4.420 nan 0.000 0.220 51 P C 1.079 178.367 177.300 -0.019 0.000 1.148 51 P CA 1.206 64.311 63.100 0.008 0.000 0.803 51 P CB 0.359 32.065 31.700 0.010 0.000 0.782 52 N N -0.192 118.482 118.700 -0.044 0.000 2.135 52 N HA -0.000 4.740 4.740 -0.001 0.000 0.186 52 N C 1.965 177.440 175.510 -0.058 0.000 1.027 52 N CA 1.157 54.160 53.050 -0.079 0.000 0.849 52 N CB -0.663 37.743 38.487 -0.134 0.000 1.002 52 N HN 0.207 nan 8.380 nan 0.000 0.425 53 M N 0.803 120.391 119.600 -0.020 0.000 2.159 53 M HA -0.054 4.426 4.480 -0.001 0.000 0.263 53 M C 2.247 178.552 176.300 0.009 0.000 1.063 53 M CA 1.112 56.423 55.300 0.017 0.000 1.110 53 M CB -0.260 32.382 32.600 0.070 0.000 1.374 53 M HN 0.122 nan 8.290 nan 0.000 0.411 54 A N 0.492 123.315 122.820 0.004 0.000 1.908 54 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 54 A C 2.103 179.685 177.584 -0.004 0.000 1.181 54 A CA 2.039 54.076 52.037 0.001 0.000 0.627 54 A CB -0.532 18.470 19.000 0.003 0.000 0.818 54 A HN 0.298 nan 8.150 nan 0.000 0.445 55 K N 0.265 120.658 120.400 -0.011 0.000 2.026 55 K HA -0.025 4.294 4.320 -0.001 0.000 0.208 55 K C 1.597 178.196 176.600 -0.002 0.000 1.048 55 K CA 1.639 57.920 56.287 -0.010 0.000 0.929 55 K CB -0.622 31.862 32.500 -0.028 0.000 0.713 55 K HN 0.507 nan 8.250 nan 0.000 0.439 56 I N -1.115 119.451 120.570 -0.008 0.000 2.208 56 I HA -0.156 4.014 4.170 -0.001 0.000 0.245 56 I C 1.237 177.374 176.117 0.034 0.000 1.097 56 I CA 1.594 62.913 61.300 0.032 0.000 1.363 56 I CB -0.079 37.948 38.000 0.044 0.000 1.051 56 I HN 0.525 nan 8.210 nan 0.000 0.413 57 G N -0.531 108.277 108.800 0.014 0.000 2.665 57 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.220 57 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.220 57 G C 0.523 175.416 174.900 -0.011 0.000 1.002 57 G CA -0.086 45.011 45.100 -0.004 0.000 0.893 57 G HN 0.132 nan 8.290 nan 0.000 0.586 58 L N 1.476 122.696 121.223 -0.005 0.000 2.043 58 L HA 0.162 4.501 4.340 -0.001 0.000 0.212 58 L C 2.380 179.232 176.870 -0.030 0.000 1.075 58 L CA 3.341 58.172 54.840 -0.015 0.000 0.752 58 L CB -0.484 41.574 42.059 -0.003 0.000 0.891 58 L HN 0.323 nan 8.230 nan 0.000 0.432 59 G N -1.539 107.245 108.800 -0.027 0.000 2.848 59 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.208 59 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.208 59 G C 1.123 175.998 174.900 -0.043 0.000 1.152 59 G CA 0.412 45.491 45.100 -0.034 0.000 0.789 59 G HN 0.453 nan 8.290 nan 0.000 0.531 60 N N 0.167 118.841 118.700 -0.044 0.000 2.356 60 N HA 0.122 4.862 4.740 -0.001 0.000 0.178 60 N C 0.796 176.269 175.510 -0.062 0.000 1.075 60 N CA -0.203 52.816 53.050 -0.051 0.000 0.889 60 N CB 0.526 38.984 38.487 -0.048 0.000 0.999 60 N HN 0.275 nan 8.380 nan 0.000 0.464 61 I N 2.858 123.387 120.570 -0.068 0.000 2.752 61 I HA -0.004 4.166 4.170 -0.001 0.000 0.289 61 I C -1.939 174.112 176.117 -0.110 0.000 1.197 61 I CA -1.188 60.056 61.300 -0.093 0.000 1.432 61 I CB 0.212 38.153 38.000 -0.098 0.000 1.359 61 I HN -0.216 nan 8.210 nan 0.000 0.571 62 P HA 0.219 nan 4.420 nan 0.000 0.267 62 P C -0.897 176.306 177.300 -0.162 0.000 1.205 62 P CA 0.119 63.138 63.100 -0.134 0.000 0.765 62 P CB 0.538 32.150 31.700 -0.146 0.000 0.828 63 R N 1.856 122.283 120.500 -0.122 0.000 2.774 63 R HA 0.249 4.589 4.340 -0.001 0.000 0.272 63 R C 0.412 176.665 176.300 -0.077 0.000 1.000 63 R CA -0.779 55.252 56.100 -0.115 0.000 0.906 63 R CB 1.293 31.535 30.300 -0.096 0.000 1.227 63 R HN 0.270 nan 8.270 nan 0.000 0.468 64 D N 0.474 120.839 120.400 -0.059 0.000 2.097 64 D HA -0.057 4.583 4.640 -0.001 0.000 0.195 64 D C 0.052 176.335 176.300 -0.028 0.000 0.989 64 D CA 1.693 55.673 54.000 -0.034 0.000 0.827 64 D CB 0.253 41.044 40.800 -0.015 0.000 0.966 64 D HN 0.335 nan 8.370 nan 0.000 0.456 65 T N 2.519 117.056 114.554 -0.028 0.000 2.824 65 T HA 0.377 4.727 4.350 -0.001 0.000 0.282 65 T C -2.488 172.192 174.700 -0.032 0.000 0.993 65 T CA -1.386 60.701 62.100 -0.022 0.000 0.967 65 T CB 2.735 71.598 68.868 -0.007 0.000 0.960 65 T HN -0.096 nan 8.240 nan 0.000 0.441 66 P HA 0.222 nan 4.420 nan 0.000 0.272 66 P C -0.253 177.029 177.300 -0.031 0.000 1.223 66 P CA -0.588 62.491 63.100 -0.035 0.000 0.784 66 P CB 0.644 32.325 31.700 -0.031 0.000 0.923 67 L N 2.261 123.462 121.223 -0.037 0.000 2.584 67 L HA -0.037 4.302 4.340 -0.001 0.000 0.272 67 L C 2.184 179.041 176.870 -0.021 0.000 1.195 67 L CA 0.252 55.073 54.840 -0.032 0.000 0.920 67 L CB -0.215 41.823 42.059 -0.036 0.000 1.173 67 L HN 0.570 nan 8.230 nan 0.000 0.489 68 K N 1.825 122.217 120.400 -0.014 0.000 2.103 68 K HA -0.166 4.154 4.320 -0.001 0.000 0.207 68 K C 1.284 177.878 176.600 -0.009 0.000 1.048 68 K CA 1.931 58.213 56.287 -0.009 0.000 0.930 68 K CB 0.139 32.637 32.500 -0.004 0.000 0.716 68 K HN 0.855 nan 8.250 nan 0.000 0.444 69 T N -2.402 112.147 114.554 -0.009 0.000 3.200 69 T HA 0.264 4.614 4.350 -0.001 0.000 0.284 69 T C -0.274 174.424 174.700 -0.002 0.000 1.009 69 T CA -0.683 61.413 62.100 -0.006 0.000 0.907 69 T CB 0.747 69.612 68.868 -0.005 0.000 1.120 69 T HN -0.118 nan 8.240 nan 0.000 0.534 70 V N 3.483 123.393 119.914 -0.007 0.000 2.320 70 V HA 0.429 4.548 4.120 -0.001 0.000 0.268 70 V C -2.480 173.606 176.094 -0.013 0.000 1.021 70 V CA -1.933 60.364 62.300 -0.006 0.000 0.813 70 V CB 0.730 32.548 31.823 -0.008 0.000 1.054 70 V HN 0.291 nan 8.190 nan 0.000 0.444 71 P HA 0.329 nan 4.420 nan 0.000 0.274 71 P C 0.104 177.391 177.300 -0.021 0.000 1.237 71 P CA -0.087 63.004 63.100 -0.016 0.000 0.793 71 P CB 0.851 32.544 31.700 -0.012 0.000 0.977 72 A N 1.727 124.531 122.820 -0.028 0.000 2.561 72 A HA 0.050 4.370 4.320 -0.001 0.000 0.234 72 A C 0.458 178.020 177.584 -0.037 0.000 1.055 72 A CA 0.468 52.483 52.037 -0.037 0.000 0.756 72 A CB -0.475 18.499 19.000 -0.043 0.000 0.986 72 A HN 0.463 nan 8.150 nan 0.000 0.505 73 E N 1.298 121.473 120.200 -0.042 0.000 2.145 73 E HA 0.205 4.555 4.350 -0.001 0.000 0.270 73 E C -0.056 176.492 176.600 -0.087 0.000 0.906 73 E CA -0.536 55.838 56.400 -0.043 0.000 0.761 73 E CB 1.355 31.042 29.700 -0.021 0.000 1.116 73 E HN 0.677 nan 8.360 nan 0.000 0.408 74 N N 0.990 119.602 118.700 -0.148 0.000 2.409 74 N HA -0.052 4.688 4.740 -0.001 0.000 0.179 74 N C -0.169 175.058 175.510 -0.471 0.000 1.032 74 N CA 0.833 53.691 53.050 -0.320 0.000 0.898 74 N CB 0.226 38.447 38.487 -0.444 0.000 0.971 74 N HN 0.357 nan 8.380 nan 0.000 0.441 75 H N -0.534 118.524 119.070 -0.021 0.000 2.336 75 H HA 0.290 4.845 4.556 -0.001 0.000 0.230 75 H C -2.390 172.927 175.328 -0.018 0.000 1.426 75 H CA -1.566 54.470 56.048 -0.019 0.000 1.359 75 H CB 0.494 30.249 29.762 -0.011 0.000 1.555 75 H HN 0.209 nan 8.280 nan 0.000 0.512 76 P HA 0.067 nan 4.420 nan 0.000 0.276 76 P C 1.018 178.339 177.300 0.035 0.000 1.244 76 P CA -0.248 62.862 63.100 0.017 0.000 0.801 76 P CB 1.533 33.215 31.700 -0.029 0.000 1.006 77 T N -2.325 112.275 114.554 0.077 0.000 3.086 77 T HA 0.381 4.730 4.350 -0.001 0.000 0.250 77 T C 0.904 175.788 174.700 0.306 0.000 1.074 77 T CA 0.088 62.297 62.100 0.182 0.000 0.988 77 T CB -0.244 68.738 68.868 0.190 0.000 0.988 77 T HN 0.549 nan 8.240 nan 0.000 0.530 78 G N -0.419 108.483 108.800 0.170 0.000 3.022 78 G HA2 0.619 4.579 3.960 -0.001 0.000 0.284 78 G HA3 0.619 4.579 3.960 -0.001 0.000 0.284 78 G C -1.956 172.870 174.900 -0.123 0.000 1.375 78 G CA -1.151 44.090 45.100 0.235 0.000 0.902 78 G HN 0.231 nan 8.290 nan 0.000 0.538 79 Y N -0.466 119.880 120.300 0.077 0.000 2.377 79 Y HA 0.560 5.110 4.550 -0.000 0.000 0.339 79 Y C 0.474 176.347 175.900 -0.046 0.000 1.011 79 Y CA -0.673 57.388 58.100 -0.065 0.000 1.093 79 Y CB 2.261 40.609 38.460 -0.187 0.000 1.201 79 Y HN 0.456 nan 8.280 nan 0.000 0.455 80 V N -0.396 119.556 119.914 0.065 0.000 3.040 80 V HA 0.970 5.089 4.120 -0.001 0.000 0.312 80 V C -0.635 175.413 176.094 -0.077 0.000 1.115 80 V CA -0.344 61.950 62.300 -0.011 0.000 0.998 80 V CB 1.882 33.698 31.823 -0.012 0.000 1.042 80 V HN 0.823 nan 8.190 nan 0.000 0.433 81 T N 1.046 115.531 114.554 -0.115 0.000 2.649 81 T HA 0.511 4.861 4.350 -0.001 0.000 0.305 81 T C -1.682 172.940 174.700 -0.130 0.000 1.409 81 T CA -0.183 61.835 62.100 -0.138 0.000 1.021 81 T CB 1.821 70.581 68.868 -0.180 0.000 1.726 81 T HN 1.315 nan 8.240 nan 0.000 0.475 82 K N 1.041 121.354 120.400 -0.145 0.000 2.340 82 K HA 0.843 5.163 4.320 -0.001 0.000 0.244 82 K C -1.400 175.189 176.600 -0.019 0.000 0.973 82 K CA -0.996 55.230 56.287 -0.102 0.000 0.828 82 K CB 1.735 34.123 32.500 -0.187 0.000 1.226 82 K HN 0.470 nan 8.250 nan 0.000 0.437 83 L N 0.832 122.123 121.223 0.113 0.000 2.381 83 L HA 0.452 4.792 4.340 -0.001 0.000 0.268 83 L C -0.622 176.490 176.870 0.404 0.000 0.997 83 L CA -0.879 54.086 54.840 0.209 0.000 0.818 83 L CB 2.139 44.310 42.059 0.186 0.000 1.310 83 L HN 0.810 nan 8.230 nan 0.000 0.416 84 E N 2.026 122.390 120.200 0.272 0.000 2.179 84 E HA 0.231 4.581 4.350 -0.001 0.000 0.275 84 E C -1.059 175.526 176.600 -0.024 0.000 0.945 84 E CA -0.620 55.826 56.400 0.076 0.000 0.792 84 E CB 1.781 31.429 29.700 -0.086 0.000 1.125 84 E HN 0.564 nan 8.360 nan 0.000 0.397 85 E N 2.890 122.856 120.200 -0.389 0.000 2.289 85 E HA 0.112 4.462 4.350 -0.001 0.000 0.278 85 E C 0.084 176.517 176.600 -0.279 0.000 1.032 85 E CA -0.278 55.645 56.400 -0.796 0.000 0.854 85 E CB 1.299 30.445 29.700 -0.923 0.000 1.046 85 E HN 0.410 nan 8.360 nan 0.000 0.409 86 V N 2.531 122.347 119.914 -0.163 0.000 2.949 86 V HA -0.012 4.108 4.120 -0.001 0.000 0.245 86 V C 0.517 176.606 176.094 -0.009 0.000 1.086 86 V CA 0.324 62.608 62.300 -0.027 0.000 1.097 86 V CB 0.639 32.466 31.823 0.007 0.000 0.762 86 V HN 0.540 nan 8.190 nan 0.000 0.470 87 S N 0.666 116.355 115.700 -0.017 0.000 2.576 87 S HA 0.235 4.705 4.470 -0.001 0.000 0.272 87 S C 0.785 175.432 174.600 0.079 0.000 1.352 87 S CA -0.171 58.059 58.200 0.050 0.000 1.021 87 S CB 0.665 63.920 63.200 0.092 0.000 0.887 87 S HN 0.272 nan 8.310 nan 0.000 0.542 88 L N 1.299 122.591 121.223 0.115 0.000 2.629 88 L HA 0.254 4.594 4.340 -0.001 0.000 0.230 88 L C 1.093 178.138 176.870 0.292 0.000 1.151 88 L CA -0.215 54.741 54.840 0.193 0.000 0.924 88 L CB -0.798 41.308 42.059 0.078 0.000 1.137 88 L HN 0.666 nan 8.230 nan 0.000 0.457 89 G N 0.368 109.297 108.800 0.215 0.000 2.498 89 G HA2 0.470 4.430 3.960 -0.001 0.000 0.312 89 G HA3 0.470 4.430 3.960 -0.001 0.000 0.312 89 G C 0.161 175.106 174.900 0.074 0.000 1.230 89 G CA -0.424 44.811 45.100 0.226 0.000 0.968 89 G HN 0.249 nan 8.290 nan 0.000 0.481 90 K N -0.355 120.069 120.400 0.040 0.000 2.506 90 K HA 0.198 4.517 4.320 -0.001 0.000 0.204 90 K C -0.275 176.366 176.600 0.068 0.000 1.045 90 K CA -0.440 55.812 56.287 -0.059 0.000 1.074 90 K CB 0.409 32.758 32.500 -0.252 0.000 0.842 90 K HN 0.579 nan 8.250 nan 0.000 0.514 91 D N 0.627 121.091 120.400 0.106 0.000 2.383 91 D HA -0.075 4.565 4.640 -0.001 0.000 0.248 91 D C 0.556 176.962 176.300 0.176 0.000 1.170 91 D CA -0.263 53.803 54.000 0.111 0.000 0.977 91 D CB 1.611 42.431 40.800 0.034 0.000 1.120 91 D HN -0.043 nan 8.370 nan 0.000 0.481 92 T N -0.231 114.449 114.554 0.209 0.000 2.708 92 T HA -0.176 4.174 4.350 -0.001 0.000 0.266 92 T C 2.065 176.837 174.700 0.119 0.000 1.037 92 T CA 1.469 63.728 62.100 0.265 0.000 1.146 92 T CB -0.239 68.746 68.868 0.195 0.000 0.865 92 T HN 0.398 nan 8.240 nan 0.000 0.435 93 M N 0.441 119.916 119.600 -0.209 0.000 2.086 93 M HA -0.068 4.412 4.480 -0.001 0.000 0.261 93 M C 2.661 178.639 176.300 -0.537 0.000 1.067 93 M CA 1.943 56.884 55.300 -0.599 0.000 1.116 93 M CB -0.727 31.247 32.600 -1.044 0.000 1.348 93 M HN 0.256 nan 8.290 nan 0.000 0.407 94 T N 0.343 114.789 114.554 -0.180 0.000 2.652 94 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 94 T C 1.773 176.600 174.700 0.211 0.000 1.039 94 T CA 1.779 63.930 62.100 0.085 0.000 1.153 94 T CB -0.864 68.123 68.868 0.198 0.000 0.863 94 T HN 0.651 nan 8.240 nan 0.000 0.428 95 G N 0.261 109.221 108.800 0.266 0.000 2.422 95 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.218 95 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.218 95 G C 1.256 176.387 174.900 0.385 0.000 1.146 95 G CA 0.921 46.267 45.100 0.410 0.000 0.769 95 G HN 0.540 nan 8.290 nan 0.000 0.547 96 H N -1.107 118.133 119.070 0.283 0.000 2.357 96 H HA -0.015 4.541 4.556 -0.001 0.000 0.301 96 H C 2.274 177.968 175.328 0.611 0.000 1.082 96 H CA 1.544 57.845 56.048 0.421 0.000 1.342 96 H CB -0.108 29.812 29.762 0.263 0.000 1.389 96 H HN 0.416 nan 8.280 nan 0.000 0.511 97 W N 1.279 122.726 121.300 0.245 0.000 2.342 97 W HA -0.105 4.555 4.660 -0.000 0.000 0.297 97 W C 2.453 179.143 176.519 0.285 0.000 1.213 97 W CA 1.263 58.745 57.345 0.229 0.000 1.251 97 W CB -0.745 28.779 29.460 0.107 0.000 1.136 97 W HN 0.360 nan 8.180 nan 0.000 0.526 98 E N 0.171 120.680 120.200 0.516 0.000 2.072 98 E HA -0.159 4.191 4.350 -0.001 0.000 0.190 98 E C 2.116 178.952 176.600 0.394 0.000 0.982 98 E CA 1.185 57.824 56.400 0.399 0.000 0.803 98 E CB -0.390 29.513 29.700 0.340 0.000 0.755 98 E HN 0.150 nan 8.360 nan 0.000 0.453 99 I N 0.774 121.607 120.570 0.437 0.000 2.315 99 I HA -0.265 3.905 4.170 -0.001 0.000 0.251 99 I C 1.881 178.146 176.117 0.246 0.000 1.125 99 I CA 0.817 62.300 61.300 0.306 0.000 1.392 99 I CB -0.037 38.104 38.000 0.236 0.000 1.065 99 I HN 0.268 nan 8.210 nan 0.000 0.424 100 M N -0.217 119.596 119.600 0.355 0.000 2.453 100 M HA 0.220 4.700 4.480 -0.001 0.000 0.239 100 M C 1.301 177.691 176.300 0.151 0.000 1.151 100 M CA 0.549 55.990 55.300 0.235 0.000 0.989 100 M CB -0.171 32.659 32.600 0.382 0.000 1.548 100 M HN 0.417 nan 8.290 nan 0.000 0.479 101 G N 0.630 109.529 108.800 0.166 0.000 2.168 101 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.197 101 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.197 101 G C -0.036 174.920 174.900 0.093 0.000 0.997 101 G CA -0.515 44.644 45.100 0.099 0.000 0.658 101 G HN 0.383 nan 8.290 nan 0.000 0.513 102 L N 0.706 122.010 121.223 0.136 0.000 2.334 102 L HA 0.506 4.845 4.340 -0.001 0.000 0.277 102 L C 0.064 177.054 176.870 0.199 0.000 1.075 102 L CA -1.037 53.868 54.840 0.108 0.000 0.804 102 L CB 1.361 43.432 42.059 0.020 0.000 1.174 102 L HN 0.096 nan 8.230 nan 0.000 0.438 103 N N 2.896 121.723 118.700 0.212 0.000 2.462 103 N HA 0.294 5.033 4.740 -0.001 0.000 0.242 103 N C -0.887 174.827 175.510 0.340 0.000 1.010 103 N CA -0.431 52.751 53.050 0.220 0.000 0.939 103 N CB 0.628 39.204 38.487 0.149 0.000 1.127 103 N HN 0.341 nan 8.380 nan 0.000 0.509 104 I N 2.708 123.468 120.570 0.317 0.000 2.281 104 I HA 0.095 4.265 4.170 -0.001 0.000 0.293 104 I C 1.494 177.683 176.117 0.119 0.000 1.085 104 I CA -0.120 61.366 61.300 0.310 0.000 1.257 104 I CB 0.682 38.876 38.000 0.323 0.000 1.430 104 I HN 0.491 nan 8.210 nan 0.000 0.489 105 T N 1.690 116.275 114.554 0.052 0.000 3.188 105 T HA 0.253 4.603 4.350 -0.001 0.000 0.250 105 T C 0.280 174.953 174.700 -0.045 0.000 1.077 105 T CA -0.332 61.772 62.100 0.007 0.000 0.967 105 T CB -0.578 68.290 68.868 -0.001 0.000 1.006 105 T HN 0.650 nan 8.240 nan 0.000 0.552 106 E N 0.304 120.451 120.200 -0.089 0.000 2.408 106 E HA 0.580 4.930 4.350 -0.001 0.000 0.275 106 E C -3.289 173.226 176.600 -0.141 0.000 0.935 106 E CA -2.884 53.448 56.400 -0.112 0.000 0.775 106 E CB 1.433 31.043 29.700 -0.151 0.000 1.277 106 E HN -0.009 nan 8.360 nan 0.000 0.455 107 P HA 0.161 nan 4.420 nan 0.000 0.274 107 P C -0.798 176.401 177.300 -0.169 0.000 1.237 107 P CA -0.313 62.752 63.100 -0.058 0.000 0.793 107 P CB 0.349 32.062 31.700 0.021 0.000 0.977 108 F N 0.131 120.082 119.950 0.001 0.000 2.444 108 F HA 0.104 4.631 4.527 -0.001 0.000 0.331 108 F C 1.444 177.230 175.800 -0.024 0.000 1.167 108 F CA 0.640 58.636 58.000 -0.005 0.000 1.262 108 F CB 0.235 39.219 39.000 -0.027 0.000 1.196 108 F HN 0.149 nan 8.300 nan 0.000 0.583 109 D N 0.459 120.974 120.400 0.192 0.000 2.177 109 D HA 0.275 4.915 4.640 -0.001 0.000 0.247 109 D C -0.158 176.067 176.300 -0.124 0.000 1.063 109 D CA -0.056 53.919 54.000 -0.042 0.000 0.867 109 D CB 1.654 42.424 40.800 -0.050 0.000 1.168 109 D HN 0.515 nan 8.370 nan 0.000 0.445 110 T N -1.481 112.858 114.554 -0.358 0.000 2.942 110 T HA 0.665 5.015 4.350 -0.001 0.000 0.289 110 T C -0.371 173.935 174.700 -0.657 0.000 1.044 110 T CA -0.783 61.149 62.100 -0.280 0.000 1.023 110 T CB 1.052 69.867 68.868 -0.088 0.000 1.123 110 T HN 0.162 nan 8.240 nan 0.000 0.512 111 F N 2.039 121.945 119.950 -0.074 0.000 2.710 111 F HA 0.295 4.821 4.527 -0.001 0.000 0.345 111 F C 1.167 176.823 175.800 -0.239 0.000 1.362 111 F CA -1.604 56.249 58.000 -0.246 0.000 1.175 111 F CB 0.688 39.343 39.000 -0.576 0.000 1.561 111 F HN 0.815 nan 8.300 nan 0.000 0.593 112 W N 0.034 121.301 121.300 -0.056 0.000 2.364 112 W HA -0.184 4.475 4.660 -0.001 0.000 0.281 112 W C 0.463 176.962 176.519 -0.033 0.000 1.219 112 W CA 1.590 58.908 57.345 -0.046 0.000 1.220 112 W CB -0.322 29.110 29.460 -0.046 0.000 1.127 112 W HN 0.414 nan 8.180 nan 0.000 0.556 113 N N 0.509 118.576 118.700 -1.055 0.000 2.214 113 N HA 0.301 5.040 4.740 -0.001 0.000 0.214 113 N C 0.510 175.706 175.510 -0.523 0.000 1.132 113 N CA 1.071 53.460 53.050 -1.101 0.000 0.856 113 N CB 0.479 37.887 38.487 -1.799 0.000 1.020 113 N HN 0.314 nan 8.380 nan 0.000 0.509 114 G N -0.374 108.194 108.800 -0.388 0.000 2.710 114 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.668 114 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.668 114 G C -0.699 173.948 174.900 -0.421 0.000 1.320 114 G CA -0.773 44.097 45.100 -0.384 0.000 0.860 114 G HN 0.124 nan 8.290 nan 0.000 0.538 115 F N 1.667 121.481 119.950 -0.227 0.000 2.418 115 F HA 0.476 5.003 4.527 -0.001 0.000 0.341 115 F C -0.997 174.662 175.800 -0.234 0.000 1.120 115 F CA -1.144 56.582 58.000 -0.458 0.000 1.232 115 F CB 0.806 39.505 39.000 -0.501 0.000 1.175 115 F HN 0.299 nan 8.300 nan 0.000 0.569 116 P HA -0.026 nan 4.420 nan 0.000 0.267 116 P C 0.502 177.809 177.300 0.011 0.000 1.200 116 P CA 0.047 63.166 63.100 0.032 0.000 0.772 116 P CB 0.706 32.448 31.700 0.069 0.000 0.855 117 E N 1.800 122.004 120.200 0.006 0.000 2.114 117 E HA -0.244 4.105 4.350 -0.001 0.000 0.199 117 E C 1.606 178.206 176.600 0.000 0.000 1.008 117 E CA 1.429 57.830 56.400 0.001 0.000 0.810 117 E CB -0.186 29.515 29.700 0.001 0.000 0.739 117 E HN 0.502 nan 8.360 nan 0.000 0.456 118 E N 0.150 120.353 120.200 0.004 0.000 2.070 118 E HA -0.182 4.168 4.350 -0.001 0.000 0.197 118 E C 2.348 178.940 176.600 -0.013 0.000 1.004 118 E CA 0.888 57.290 56.400 0.003 0.000 0.805 118 E CB -0.243 29.462 29.700 0.009 0.000 0.744 118 E HN 0.335 nan 8.360 nan 0.000 0.451 119 I N 1.036 121.581 120.570 -0.041 0.000 2.142 119 I HA -0.297 3.873 4.170 -0.001 0.000 0.240 119 I C 2.385 178.456 176.117 -0.078 0.000 1.078 119 I CA 0.696 61.937 61.300 -0.099 0.000 1.343 119 I CB -0.334 37.541 38.000 -0.209 0.000 1.046 119 I HN 0.113 nan 8.210 nan 0.000 0.405 120 I N 1.117 121.652 120.570 -0.058 0.000 2.163 120 I HA -0.287 3.882 4.170 -0.001 0.000 0.243 120 I C 2.870 178.983 176.117 -0.007 0.000 1.085 120 I CA 2.167 63.446 61.300 -0.035 0.000 1.347 120 I CB -1.638 36.354 38.000 -0.013 0.000 1.044 120 I HN 0.345 nan 8.210 nan 0.000 0.408 121 S N 0.529 116.231 115.700 0.002 0.000 2.406 121 S HA -0.109 4.360 4.470 -0.001 0.000 0.228 121 S C 1.874 176.495 174.600 0.035 0.000 1.020 121 S CA 0.540 58.748 58.200 0.012 0.000 0.965 121 S CB -0.351 62.855 63.200 0.009 0.000 0.798 121 S HN 0.414 nan 8.310 nan 0.000 0.488 122 K N 1.093 121.528 120.400 0.059 0.000 2.057 122 K HA 0.052 4.371 4.320 -0.001 0.000 0.207 122 K C 2.043 178.760 176.600 0.196 0.000 1.049 122 K CA 1.544 57.911 56.287 0.133 0.000 0.931 122 K CB -0.477 32.117 32.500 0.157 0.000 0.714 122 K HN 0.434 nan 8.250 nan 0.000 0.440 123 I N 1.326 122.007 120.570 0.184 0.000 2.315 123 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 123 I C 2.210 178.371 176.117 0.074 0.000 1.117 123 I CA 1.266 62.674 61.300 0.181 0.000 1.404 123 I CB -0.227 37.829 38.000 0.094 0.000 1.071 123 I HN 0.195 nan 8.210 nan 0.000 0.419 124 E N 1.105 121.325 120.200 0.033 0.000 2.031 124 E HA -0.275 4.075 4.350 -0.001 0.000 0.193 124 E C 2.594 179.179 176.600 -0.025 0.000 0.994 124 E CA 1.870 58.269 56.400 -0.002 0.000 0.800 124 E CB -0.239 29.457 29.700 -0.007 0.000 0.752 124 E HN 0.534 nan 8.360 nan 0.000 0.447 125 K N 1.040 121.432 120.400 -0.013 0.000 2.097 125 K HA -0.152 4.167 4.320 -0.001 0.000 0.205 125 K C 1.680 178.229 176.600 -0.084 0.000 1.050 125 K CA 1.455 57.720 56.287 -0.037 0.000 0.938 125 K CB -1.194 31.301 32.500 -0.008 0.000 0.718 125 K HN 0.158 nan 8.250 nan 0.000 0.442 126 F N 2.138 121.919 119.950 -0.282 0.000 2.102 126 F HA -0.188 4.338 4.527 -0.000 0.000 0.298 126 F C 2.672 178.286 175.800 -0.311 0.000 1.105 126 F CA 2.506 60.231 58.000 -0.458 0.000 1.239 126 F CB -0.212 38.107 39.000 -1.135 0.000 0.991 126 F HN 0.286 nan 8.300 nan 0.000 0.474 127 S N -0.548 115.007 115.700 -0.242 0.000 2.425 127 S HA 0.181 4.650 4.470 -0.001 0.000 0.225 127 S C 1.879 176.342 174.600 -0.228 0.000 1.024 127 S CA 0.693 58.746 58.200 -0.244 0.000 0.951 127 S CB -0.584 62.591 63.200 -0.041 0.000 0.796 127 S HN 1.048 nan 8.310 nan 0.000 0.498 128 G N 1.130 109.830 108.800 -0.166 0.000 2.136 128 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.242 128 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.242 128 G C 0.014 174.862 174.900 -0.086 0.000 0.989 128 G CA 0.147 45.172 45.100 -0.126 0.000 0.682 128 G HN 0.643 nan 8.290 nan 0.000 0.522 129 R N -0.034 120.425 120.500 -0.068 0.000 2.599 129 R HA 0.483 4.823 4.340 -0.001 0.000 0.295 129 R C 0.207 176.487 176.300 -0.033 0.000 0.963 129 R CA -0.883 55.190 56.100 -0.046 0.000 0.883 129 R CB 1.457 31.732 30.300 -0.041 0.000 1.171 129 R HN 0.121 nan 8.270 nan 0.000 0.450 130 K N 1.288 121.672 120.400 -0.026 0.000 2.202 130 K HA 0.253 4.573 4.320 -0.001 0.000 0.264 130 K C -0.337 176.251 176.600 -0.020 0.000 1.010 130 K CA -0.305 55.970 56.287 -0.021 0.000 0.940 130 K CB 1.222 33.711 32.500 -0.017 0.000 0.983 130 K HN 0.172 nan 8.250 nan 0.000 0.475 131 V N 3.642 123.542 119.914 -0.022 0.000 2.547 131 V HA 0.265 4.385 4.120 -0.001 0.000 0.299 131 V C 0.205 176.270 176.094 -0.049 0.000 1.040 131 V CA -0.792 61.490 62.300 -0.030 0.000 0.913 131 V CB 1.574 33.383 31.823 -0.024 0.000 0.992 131 V HN 0.591 nan 8.190 nan 0.000 0.449 132 I N 5.076 125.595 120.570 -0.084 0.000 2.329 132 I HA 0.198 4.368 4.170 -0.001 0.000 0.295 132 I C 1.392 177.398 176.117 -0.186 0.000 1.109 132 I CA -0.415 60.794 61.300 -0.151 0.000 1.297 132 I CB 0.631 38.479 38.000 -0.254 0.000 1.433 132 I HN 0.596 nan 8.210 nan 0.000 0.509 133 R N 3.720 124.151 120.500 -0.114 0.000 2.117 133 R HA -0.186 4.153 4.340 -0.001 0.000 0.243 133 R C 1.624 177.856 176.300 -0.113 0.000 1.143 133 R CA 1.399 57.449 56.100 -0.084 0.000 0.968 133 R CB -0.317 29.958 30.300 -0.043 0.000 0.863 133 R HN 0.524 nan 8.270 nan 0.000 0.444 134 E N -0.490 119.607 120.200 -0.172 0.000 2.204 134 E HA -0.070 4.280 4.350 -0.001 0.000 0.195 134 E C 1.591 178.056 176.600 -0.225 0.000 0.990 134 E CA 1.346 57.666 56.400 -0.133 0.000 0.821 134 E CB -0.124 29.589 29.700 0.022 0.000 0.750 134 E HN 0.375 nan 8.360 nan 0.000 0.477 135 A N 0.783 123.287 122.820 -0.527 0.000 2.178 135 A HA -0.007 4.312 4.320 -0.001 0.000 0.211 135 A C 1.186 178.809 177.584 0.065 0.000 1.157 135 A CA 0.031 51.894 52.037 -0.290 0.000 0.780 135 A CB -0.204 18.471 19.000 -0.541 0.000 0.828 135 A HN 0.099 nan 8.150 nan 0.000 0.476 136 N N 1.397 120.102 118.700 0.008 0.000 2.819 136 N HA 0.179 4.918 4.740 -0.001 0.000 0.284 136 N C -0.594 174.918 175.510 0.003 0.000 1.196 136 N CA 0.251 53.332 53.050 0.053 0.000 1.114 136 N CB -0.777 37.723 38.487 0.022 0.000 1.437 136 N HN 0.623 nan 8.380 nan 0.000 0.518 137 K N -0.025 120.415 120.400 0.065 0.000 2.685 137 K HA 0.433 4.753 4.320 -0.001 0.000 0.290 137 K C -3.298 173.351 176.600 0.082 0.000 1.018 137 K CA -1.648 54.636 56.287 -0.006 0.000 0.860 137 K CB 0.169 32.650 32.500 -0.031 0.000 1.498 137 K HN -0.135 nan 8.250 nan 0.000 0.390 138 P HA 0.024 nan 4.420 nan 0.000 0.262 138 P C -1.539 175.804 177.300 0.071 0.000 1.182 138 P CA 0.427 63.574 63.100 0.079 0.000 0.761 138 P CB -0.012 31.714 31.700 0.043 0.000 0.795 139 Y N 0.648 121.016 120.300 0.114 0.000 2.552 139 Y HA 0.276 4.826 4.550 -0.001 0.000 0.337 139 Y C 0.179 176.069 175.900 -0.016 0.000 1.094 139 Y CA -1.079 57.031 58.100 0.016 0.000 1.028 139 Y CB 1.880 40.287 38.460 -0.088 0.000 1.321 139 Y HN 0.189 nan 8.280 nan 0.000 0.456 140 S N 1.612 117.473 115.700 0.268 0.000 2.533 140 S HA 0.145 4.615 4.470 -0.001 0.000 0.282 140 S C 1.204 175.746 174.600 -0.097 0.000 1.304 140 S CA 0.413 58.676 58.200 0.104 0.000 1.063 140 S CB 0.846 64.100 63.200 0.090 0.000 0.881 140 S HN 0.986 nan 8.310 nan 0.000 0.493 141 G N 3.674 112.420 108.800 -0.090 0.000 2.448 141 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.219 141 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.219 141 G C 1.218 176.002 174.900 -0.193 0.000 1.127 141 G CA 1.193 46.172 45.100 -0.201 0.000 0.766 141 G HN 0.742 nan 8.290 nan 0.000 0.552 142 T N 1.383 115.875 114.554 -0.104 0.000 2.809 142 T HA 0.137 4.487 4.350 -0.001 0.000 0.260 142 T C 2.860 177.483 174.700 -0.129 0.000 1.039 142 T CA 1.234 63.279 62.100 -0.092 0.000 1.141 142 T CB -0.313 68.539 68.868 -0.027 0.000 0.869 142 T HN 0.332 nan 8.240 nan 0.000 0.437 143 A N 0.867 123.631 122.820 -0.093 0.000 1.902 143 A HA -0.024 4.296 4.320 -0.001 0.000 0.217 143 A C 2.525 179.960 177.584 -0.248 0.000 1.181 143 A CA 1.256 53.256 52.037 -0.061 0.000 0.623 143 A CB -1.120 17.949 19.000 0.114 0.000 0.818 143 A HN 0.327 nan 8.150 nan 0.000 0.443 144 V N -0.090 119.493 119.914 -0.551 0.000 2.626 144 V HA -0.194 3.925 4.120 -0.001 0.000 0.252 144 V C 2.688 178.515 176.094 -0.444 0.000 1.067 144 V CA 1.976 63.753 62.300 -0.872 0.000 1.081 144 V CB -0.264 30.781 31.823 -1.295 0.000 0.686 144 V HN 0.612 nan 8.190 nan 0.000 0.468 145 I N -1.189 119.126 120.570 -0.425 0.000 2.406 145 I HA -0.117 4.053 4.170 -0.001 0.000 0.249 145 I C 2.259 178.134 176.117 -0.403 0.000 1.122 145 I CA 2.230 63.209 61.300 -0.535 0.000 1.431 145 I CB -1.074 36.492 38.000 -0.724 0.000 1.087 145 I HN 0.376 nan 8.210 nan 0.000 0.424 146 D N 0.634 120.920 120.400 -0.190 0.000 2.117 146 D HA -0.167 4.473 4.640 -0.001 0.000 0.198 146 D C 1.753 177.996 176.300 -0.096 0.000 0.982 146 D CA 1.779 55.770 54.000 -0.014 0.000 0.828 146 D CB -0.238 40.556 40.800 -0.009 0.000 0.967 146 D HN 0.595 nan 8.370 nan 0.000 0.464 147 D N -0.390 119.859 120.400 -0.251 0.000 2.110 147 D HA -0.063 4.576 4.640 -0.001 0.000 0.202 147 D C 1.609 177.553 176.300 -0.594 0.000 0.975 147 D CA 0.751 54.460 54.000 -0.486 0.000 0.839 147 D CB -0.327 40.034 40.800 -0.731 0.000 0.996 147 D HN 0.262 nan 8.370 nan 0.000 0.464 148 F N 0.382 120.250 119.950 -0.137 0.000 2.678 148 F HA 0.318 4.844 4.527 -0.000 0.000 0.305 148 F C 2.255 178.000 175.800 -0.092 0.000 1.090 148 F CA -0.256 57.687 58.000 -0.096 0.000 1.272 148 F CB -0.214 38.722 39.000 -0.107 0.000 1.060 148 F HN -0.085 nan 8.300 nan 0.000 0.576 149 G N 2.609 111.374 108.800 -0.058 0.000 2.553 149 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.218 149 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.218 149 G C -0.381 174.551 174.900 0.054 0.000 1.195 149 G CA 1.095 46.107 45.100 -0.147 0.000 0.779 149 G HN 0.212 nan 8.290 nan 0.000 0.577 150 P HA -0.042 nan 4.420 nan 0.000 0.219 150 P C 1.675 179.018 177.300 0.072 0.000 1.150 150 P CA 1.010 64.182 63.100 0.120 0.000 0.814 150 P CB -0.052 31.709 31.700 0.101 0.000 0.787 151 R N 0.604 121.151 120.500 0.078 0.000 2.073 151 R HA -0.168 4.172 4.340 -0.001 0.000 0.234 151 R C 2.655 178.997 176.300 0.071 0.000 1.134 151 R CA 1.751 57.901 56.100 0.083 0.000 0.952 151 R CB -0.667 29.715 30.300 0.137 0.000 0.850 151 R HN 0.092 nan 8.270 nan 0.000 0.433 152 Q N 0.277 120.127 119.800 0.084 0.000 2.061 152 Q HA -0.216 4.124 4.340 -0.001 0.000 0.204 152 Q C 2.051 178.070 176.000 0.031 0.000 0.984 152 Q CA 2.165 58.005 55.803 0.062 0.000 0.846 152 Q CB -0.107 28.685 28.738 0.090 0.000 0.902 152 Q HN 0.424 nan 8.270 nan 0.000 0.421 153 M N -0.085 119.528 119.600 0.020 0.000 2.202 153 M HA -0.194 4.286 4.480 -0.001 0.000 0.262 153 M C 2.373 178.665 176.300 -0.013 0.000 1.063 153 M CA 1.955 57.235 55.300 -0.032 0.000 1.097 153 M CB -0.433 32.130 32.600 -0.061 0.000 1.382 153 M HN 0.481 nan 8.290 nan 0.000 0.413 154 E N 0.465 120.670 120.200 0.009 0.000 2.051 154 E HA -0.119 4.230 4.350 -0.001 0.000 0.189 154 E C 1.920 178.524 176.600 0.007 0.000 0.979 154 E CA 1.727 58.132 56.400 0.009 0.000 0.803 154 E CB -1.143 28.568 29.700 0.017 0.000 0.761 154 E HN 0.702 nan 8.360 nan 0.000 0.451 155 T N -4.571 109.991 114.554 0.014 0.000 2.939 155 T HA 0.380 4.730 4.350 -0.001 0.000 0.254 155 T C 2.042 176.742 174.700 0.000 0.000 1.041 155 T CA 1.569 63.674 62.100 0.009 0.000 1.142 155 T CB 0.277 69.155 68.868 0.017 0.000 0.874 155 T HN 1.525 nan 8.240 nan 0.000 0.452 156 G N 1.259 110.059 108.800 0.001 0.000 2.179 156 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.220 156 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.220 156 G C -0.249 174.646 174.900 -0.009 0.000 0.990 156 G CA -0.047 45.048 45.100 -0.009 0.000 0.646 156 G HN 0.675 nan 8.290 nan 0.000 0.517 157 E N 0.016 120.217 120.200 0.001 0.000 2.383 157 E HA 0.518 4.868 4.350 -0.001 0.000 0.264 157 E C 0.654 177.256 176.600 0.004 0.000 1.050 157 E CA -0.365 56.034 56.400 -0.002 0.000 0.896 157 E CB 0.966 30.667 29.700 0.001 0.000 0.982 157 E HN 0.349 nan 8.360 nan 0.000 0.424 158 L N 3.070 124.290 121.223 -0.004 0.000 2.371 158 L HA 0.289 4.628 4.340 -0.001 0.000 0.272 158 L C 0.027 176.900 176.870 0.006 0.000 1.124 158 L CA -0.254 54.590 54.840 0.006 0.000 0.816 158 L CB 0.430 42.488 42.059 -0.001 0.000 1.129 158 L HN 0.366 nan 8.230 nan 0.000 0.448 159 I N 4.488 125.082 120.570 0.039 0.000 2.315 159 I HA 0.365 4.534 4.170 -0.001 0.000 0.291 159 I C -0.284 175.899 176.117 0.110 0.000 1.006 159 I CA -0.173 61.153 61.300 0.044 0.000 1.265 159 I CB 1.029 39.073 38.000 0.074 0.000 1.387 159 I HN 0.421 nan 8.210 nan 0.000 0.475 160 I N 7.709 128.343 120.570 0.106 0.000 2.498 160 I HA 0.436 4.605 4.170 -0.001 0.000 0.290 160 I C -0.875 175.404 176.117 0.270 0.000 1.032 160 I CA -0.759 60.616 61.300 0.126 0.000 1.073 160 I CB 1.795 39.818 38.000 0.038 0.000 1.251 160 I HN 0.535 nan 8.210 nan 0.000 0.426 161 Y N 2.830 123.228 120.300 0.163 0.000 2.705 161 Y HA 0.800 5.350 4.550 -0.000 0.000 0.332 161 Y C -0.619 175.422 175.900 0.235 0.000 1.221 161 Y CA -0.843 57.367 58.100 0.182 0.000 1.059 161 Y CB 1.763 40.311 38.460 0.147 0.000 1.298 161 Y HN 0.442 nan 8.280 nan 0.000 0.459 162 T N -0.549 114.140 114.554 0.225 0.000 2.626 162 T HA 0.852 5.202 4.350 -0.001 0.000 0.279 162 T C -0.949 173.866 174.700 0.191 0.000 0.983 162 T CA -0.104 62.056 62.100 0.100 0.000 1.059 162 T CB 1.412 70.223 68.868 -0.095 0.000 1.396 162 T HN 0.913 nan 8.240 nan 0.000 0.519 163 S N -1.140 114.620 115.700 0.100 0.000 2.929 163 S HA 0.643 5.113 4.470 -0.001 0.000 0.311 163 S C 1.214 175.816 174.600 0.003 0.000 1.213 163 S CA -0.101 58.143 58.200 0.072 0.000 0.908 163 S CB 0.346 63.587 63.200 0.068 0.000 1.287 163 S HN 0.933 nan 8.310 nan 0.000 0.594 164 A N 0.476 123.252 122.820 -0.073 0.000 1.978 164 A HA -0.009 4.311 4.320 -0.001 0.000 0.220 164 A C 0.364 177.882 177.584 -0.110 0.000 1.170 164 A CA 1.430 53.390 52.037 -0.129 0.000 0.636 164 A CB -0.677 18.124 19.000 -0.331 0.000 0.810 164 A HN 0.644 nan 8.150 nan 0.000 0.448 165 D N -0.029 120.323 120.400 -0.081 0.000 2.329 165 D HA 0.316 4.956 4.640 -0.001 0.000 0.246 165 D C -2.528 173.765 176.300 -0.011 0.000 1.111 165 D CA -1.633 52.327 54.000 -0.065 0.000 0.941 165 D CB 0.346 41.110 40.800 -0.060 0.000 1.169 165 D HN 0.060 nan 8.370 nan 0.000 0.441 166 P HA 0.065 nan 4.420 nan 0.000 0.249 166 P C -0.574 176.779 177.300 0.088 0.000 1.737 166 P CA 0.014 63.161 63.100 0.078 0.000 1.128 166 P CB 0.203 31.935 31.700 0.052 0.000 1.942 167 V N 4.496 124.496 119.914 0.143 0.000 2.789 167 V HA 0.500 4.619 4.120 -0.001 0.000 0.311 167 V C -1.043 175.178 176.094 0.212 0.000 1.073 167 V CA -1.310 61.052 62.300 0.104 0.000 0.921 167 V CB 2.740 34.579 31.823 0.027 0.000 1.009 167 V HN 0.212 nan 8.190 nan 0.000 0.426 168 L N 5.981 127.259 121.223 0.091 0.000 2.325 168 L HA 0.648 4.987 4.340 -0.001 0.000 0.281 168 L C -0.616 176.172 176.870 -0.136 0.000 1.004 168 L CA -0.163 54.675 54.840 -0.004 0.000 0.823 168 L CB 1.538 43.360 42.059 -0.395 0.000 1.236 168 L HN 0.700 nan 8.230 nan 0.000 0.415 169 Q N 6.359 125.985 119.800 -0.289 0.000 2.337 169 Q HA 0.537 4.877 4.340 -0.001 0.000 0.266 169 Q C -1.188 174.636 176.000 -0.293 0.000 1.023 169 Q CA -0.673 54.892 55.803 -0.396 0.000 0.829 169 Q CB 3.061 31.288 28.738 -0.852 0.000 1.306 169 Q HN 0.622 nan 8.270 nan 0.000 0.449 170 I N 1.807 122.330 120.570 -0.079 0.000 2.390 170 I HA 0.432 4.602 4.170 -0.001 0.000 0.283 170 I C -0.357 175.828 176.117 0.113 0.000 1.016 170 I CA -0.727 60.584 61.300 0.018 0.000 1.151 170 I CB 1.501 39.504 38.000 0.005 0.000 1.293 170 I HN 0.585 nan 8.210 nan 0.000 0.458 171 A N 5.508 128.451 122.820 0.204 0.000 2.331 171 A HA 0.900 5.219 4.320 -0.001 0.000 0.283 171 A C -0.108 177.605 177.584 0.215 0.000 1.142 171 A CA -0.283 51.911 52.037 0.263 0.000 0.812 171 A CB 0.856 20.031 19.000 0.292 0.000 1.074 171 A HN 0.866 nan 8.150 nan 0.000 0.497 172 A N 2.063 124.988 122.820 0.175 0.000 2.500 172 A HA 0.486 4.806 4.320 -0.001 0.000 0.291 172 A C -0.745 176.556 177.584 -0.471 0.000 1.048 172 A CA -0.539 51.458 52.037 -0.066 0.000 0.791 172 A CB 0.348 19.310 19.000 -0.063 0.000 1.309 172 A HN 1.010 nan 8.150 nan 0.000 0.397 173 H N 2.628 121.215 119.070 -0.804 0.000 2.975 173 H HA 0.093 4.649 4.556 -0.001 0.000 0.303 173 H C 0.864 175.929 175.328 -0.439 0.000 1.023 173 H CA 0.956 56.436 56.048 -0.947 0.000 1.473 173 H CB 0.826 30.202 29.762 -0.643 0.000 1.498 173 H HN 0.872 nan 8.280 nan 0.000 0.549 174 E N 3.171 122.940 120.200 -0.718 0.000 2.130 174 E HA -0.217 4.133 4.350 -0.001 0.000 0.196 174 E C 0.831 177.250 176.600 -0.301 0.000 0.998 174 E CA 1.657 57.797 56.400 -0.433 0.000 0.806 174 E CB 0.165 29.646 29.700 -0.365 0.000 0.738 174 E HN 0.723 nan 8.360 nan 0.000 0.459 175 D N -0.594 119.615 120.400 -0.319 0.000 2.277 175 D HA -0.065 4.574 4.640 -0.001 0.000 0.208 175 D C 1.638 177.973 176.300 0.058 0.000 0.962 175 D CA 0.397 54.377 54.000 -0.033 0.000 0.865 175 D CB 0.445 41.321 40.800 0.126 0.000 0.939 175 D HN -0.025 nan 8.370 nan 0.000 0.510 176 V N 0.149 120.123 119.914 0.101 0.000 2.672 176 V HA 0.137 4.257 4.120 -0.001 0.000 0.242 176 V C 0.786 176.861 176.094 -0.031 0.000 1.059 176 V CA 0.545 62.867 62.300 0.037 0.000 1.081 176 V CB 0.399 32.248 31.823 0.043 0.000 0.752 176 V HN 0.080 nan 8.190 nan 0.000 0.472 177 I N 2.154 122.681 120.570 -0.073 0.000 2.405 177 I HA 0.343 4.512 4.170 -0.001 0.000 0.280 177 I C -2.616 173.412 176.117 -0.148 0.000 1.027 177 I CA -1.961 59.279 61.300 -0.101 0.000 1.161 177 I CB 1.483 39.424 38.000 -0.099 0.000 1.300 177 I HN 0.097 nan 8.210 nan 0.000 0.463 178 P HA 0.051 nan 4.420 nan 0.000 0.265 178 P C 1.038 178.190 177.300 -0.246 0.000 1.187 178 P CA 0.029 63.032 63.100 -0.161 0.000 0.766 178 P CB 0.777 32.409 31.700 -0.113 0.000 0.820 179 L N 1.647 122.670 121.223 -0.332 0.000 2.051 179 L HA -0.275 4.064 4.340 -0.001 0.000 0.214 179 L C 1.547 177.939 176.870 -0.796 0.000 1.076 179 L CA 1.823 56.270 54.840 -0.654 0.000 0.758 179 L CB -0.768 40.921 42.059 -0.618 0.000 0.890 179 L HN 0.380 nan 8.230 nan 0.000 0.433 180 D N -0.411 119.785 120.400 -0.340 0.000 2.123 180 D HA -0.240 4.400 4.640 -0.001 0.000 0.196 180 D C 1.975 178.240 176.300 -0.059 0.000 0.992 180 D CA 1.318 55.267 54.000 -0.084 0.000 0.833 180 D CB -0.227 40.572 40.800 -0.001 0.000 0.954 180 D HN 0.425 nan 8.370 nan 0.000 0.455 181 E N -0.004 120.133 120.200 -0.105 0.000 2.051 181 E HA -0.166 4.184 4.350 -0.001 0.000 0.192 181 E C 2.043 178.605 176.600 -0.063 0.000 0.991 181 E CA 0.407 56.767 56.400 -0.065 0.000 0.799 181 E CB -0.122 29.529 29.700 -0.083 0.000 0.748 181 E HN 0.127 nan 8.360 nan 0.000 0.449 182 L N 0.620 121.747 121.223 -0.160 0.000 2.013 182 L HA -0.243 4.097 4.340 -0.001 0.000 0.212 182 L C 2.033 178.898 176.870 -0.008 0.000 1.073 182 L CA 1.886 56.646 54.840 -0.134 0.000 0.753 182 L CB -0.838 41.071 42.059 -0.250 0.000 0.890 182 L HN 0.318 nan 8.230 nan 0.000 0.432 183 Y N -0.804 119.493 120.300 -0.006 0.000 2.145 183 Y HA -0.277 4.272 4.550 -0.000 0.000 0.286 183 Y C 2.885 178.784 175.900 -0.002 0.000 1.145 183 Y CA 1.091 59.214 58.100 0.039 0.000 1.148 183 Y CB -0.290 38.194 38.460 0.041 0.000 0.981 183 Y HN 0.195 nan 8.280 nan 0.000 0.507 184 R N 0.964 121.576 120.500 0.186 0.000 2.096 184 R HA -0.208 4.132 4.340 -0.001 0.000 0.240 184 R C 2.053 178.451 176.300 0.163 0.000 1.139 184 R CA 2.016 58.212 56.100 0.160 0.000 0.952 184 R CB -0.529 29.869 30.300 0.164 0.000 0.854 184 R HN 0.334 nan 8.270 nan 0.000 0.436 185 I N -0.069 120.591 120.570 0.150 0.000 2.163 185 I HA -0.395 3.775 4.170 -0.001 0.000 0.243 185 I C 2.464 178.597 176.117 0.026 0.000 1.085 185 I CA 1.238 62.634 61.300 0.160 0.000 1.347 185 I CB -0.310 37.748 38.000 0.097 0.000 1.044 185 I HN 0.376 nan 8.210 nan 0.000 0.408 186 C N 0.437 119.687 119.300 -0.083 0.000 2.429 186 C HA -0.146 4.313 4.460 -0.001 0.000 0.277 186 C C 2.685 177.372 174.990 -0.504 0.000 1.262 186 C CA 0.764 59.610 59.018 -0.287 0.000 1.733 186 C CB -1.039 26.513 27.740 -0.314 0.000 2.010 186 C HN 0.488 nan 8.230 nan 0.000 0.483 187 E N -0.696 119.218 120.200 -0.476 0.000 2.085 187 E HA -0.259 4.091 4.350 -0.001 0.000 0.194 187 E C 1.847 178.293 176.600 -0.257 0.000 0.994 187 E CA 1.562 57.742 56.400 -0.366 0.000 0.801 187 E CB -0.303 29.312 29.700 -0.141 0.000 0.743 187 E HN 0.832 nan 8.360 nan 0.000 0.453 188 Y N 0.877 120.969 120.300 -0.346 0.000 2.128 188 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 188 Y C 2.170 177.856 175.900 -0.356 0.000 1.154 188 Y CA 1.709 59.511 58.100 -0.497 0.000 1.149 188 Y CB -0.340 37.541 38.460 -0.965 0.000 0.976 188 Y HN 0.029 nan 8.280 nan 0.000 0.505 189 A N 0.518 123.128 122.820 -0.350 0.000 1.908 189 A HA -0.272 4.048 4.320 -0.001 0.000 0.218 189 A C 2.193 179.554 177.584 -0.371 0.000 1.181 189 A CA 2.053 53.864 52.037 -0.377 0.000 0.627 189 A CB -0.850 17.996 19.000 -0.256 0.000 0.818 189 A HN 0.519 nan 8.150 nan 0.000 0.445 190 R N 1.102 121.416 120.500 -0.310 0.000 2.103 190 R HA -0.153 4.186 4.340 -0.001 0.000 0.242 190 R C 2.365 178.537 176.300 -0.213 0.000 1.142 190 R CA 2.547 58.523 56.100 -0.206 0.000 0.960 190 R CB -0.872 29.329 30.300 -0.165 0.000 0.858 190 R HN 0.606 nan 8.270 nan 0.000 0.439 191 S N 0.116 115.633 115.700 -0.305 0.000 2.447 191 S HA -0.118 4.351 4.470 -0.001 0.000 0.233 191 S C 1.749 176.161 174.600 -0.312 0.000 1.006 191 S CA 1.087 59.115 58.200 -0.285 0.000 0.957 191 S CB -0.625 62.390 63.200 -0.309 0.000 0.773 191 S HN 0.622 nan 8.310 nan 0.000 0.507 192 I N -0.309 120.010 120.570 -0.417 0.000 3.976 192 I HA 0.337 4.507 4.170 -0.001 0.000 0.337 192 I C 0.473 176.465 176.117 -0.209 0.000 1.359 192 I CA 0.021 61.120 61.300 -0.335 0.000 1.098 192 I CB 0.112 37.836 38.000 -0.459 0.000 1.027 192 I HN 0.246 nan 8.210 nan 0.000 0.394 193 T N -1.596 112.859 114.554 -0.166 0.000 3.374 193 T HA 0.475 4.824 4.350 -0.001 0.000 0.267 193 T C 0.679 175.378 174.700 -0.002 0.000 0.996 193 T CA -0.316 61.736 62.100 -0.079 0.000 0.977 193 T CB -0.090 68.715 68.868 -0.105 0.000 1.149 193 T HN 0.326 nan 8.240 nan 0.000 0.517 194 L N -0.124 121.090 121.223 -0.015 0.000 2.640 194 L HA 0.485 4.825 4.340 -0.001 0.000 0.230 194 L C 0.631 177.513 176.870 0.020 0.000 1.123 194 L CA 0.196 55.048 54.840 0.020 0.000 0.900 194 L CB 0.200 42.257 42.059 -0.003 0.000 1.146 194 L HN 0.354 nan 8.230 nan 0.000 0.484 195 E N 0.301 120.509 120.200 0.014 0.000 2.308 195 E HA 0.338 4.688 4.350 -0.001 0.000 0.275 195 E C -0.668 175.947 176.600 0.024 0.000 0.890 195 E CA -0.782 55.619 56.400 0.001 0.000 0.754 195 E CB 2.080 31.773 29.700 -0.012 0.000 1.207 195 E HN 0.062 nan 8.360 nan 0.000 0.426 196 R N 2.575 123.078 120.500 0.006 0.000 2.638 196 R HA 0.034 4.374 4.340 -0.001 0.000 0.268 196 R C -1.642 174.676 176.300 0.030 0.000 1.006 196 R CA -0.611 55.502 56.100 0.021 0.000 1.088 196 R CB 0.077 30.365 30.300 -0.020 0.000 0.950 196 R HN 0.331 nan 8.270 nan 0.000 0.419 197 P HA 0.133 nan 4.420 nan 0.000 0.258 197 P C -0.587 176.853 177.300 0.234 0.000 1.416 197 P CA 0.258 63.418 63.100 0.100 0.000 0.927 197 P CB 0.641 32.396 31.700 0.091 0.000 1.444 198 A N 0.682 123.635 122.820 0.223 0.000 3.253 198 A HA 0.376 4.695 4.320 -0.001 0.000 0.290 198 A C -0.505 177.216 177.584 0.229 0.000 0.950 198 A CA -0.427 51.810 52.037 0.333 0.000 0.986 198 A CB -0.311 18.790 19.000 0.169 0.000 1.104 198 A HN 0.163 nan 8.150 nan 0.000 0.481 199 L N 1.372 122.732 121.223 0.228 0.000 2.268 199 L HA 0.584 4.924 4.340 -0.001 0.000 0.289 199 L C -0.819 176.257 176.870 0.343 0.000 1.064 199 L CA -0.057 54.907 54.840 0.206 0.000 0.824 199 L CB 0.187 42.305 42.059 0.098 0.000 1.202 199 L HN 0.418 nan 8.230 nan 0.000 0.433 200 L N 4.501 125.901 121.223 0.294 0.000 2.334 200 L HA 0.517 4.857 4.340 -0.001 0.000 0.276 200 L C 1.331 178.312 176.870 0.185 0.000 1.014 200 L CA -0.440 54.554 54.840 0.257 0.000 0.815 200 L CB 1.831 43.987 42.059 0.161 0.000 1.268 200 L HN 0.695 nan 8.230 nan 0.000 0.428 201 G N 2.300 111.087 108.800 -0.021 0.000 2.394 201 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.215 201 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.215 201 G C 0.482 175.350 174.900 -0.053 0.000 1.165 201 G CA 0.197 45.156 45.100 -0.234 0.000 0.784 201 G HN 0.679 nan 8.290 nan 0.000 0.535 202 R N -1.209 119.279 120.500 -0.021 0.000 2.707 202 R HA 0.582 4.922 4.340 -0.001 0.000 0.272 202 R C -1.674 174.651 176.300 0.042 0.000 1.011 202 R CA -0.998 55.121 56.100 0.032 0.000 0.893 202 R CB 1.217 31.529 30.300 0.019 0.000 1.233 202 R HN -0.112 nan 8.270 nan 0.000 0.464 203 I N 3.099 123.721 120.570 0.087 0.000 2.385 203 I HA 0.410 4.580 4.170 -0.001 0.000 0.294 203 I C 0.144 176.371 176.117 0.184 0.000 0.988 203 I CA -1.416 59.929 61.300 0.075 0.000 1.265 203 I CB 1.192 39.205 38.000 0.022 0.000 1.388 203 I HN 0.623 nan 8.210 nan 0.000 0.480 204 I N 4.750 125.387 120.570 0.111 0.000 2.410 204 I HA 0.444 4.614 4.170 -0.001 0.000 0.286 204 I C 0.272 176.486 176.117 0.162 0.000 1.009 204 I CA -0.745 60.641 61.300 0.144 0.000 1.111 204 I CB 1.893 39.928 38.000 0.059 0.000 1.262 204 I HN 0.635 nan 8.210 nan 0.000 0.443 205 A N 7.152 130.144 122.820 0.287 0.000 2.401 205 A HA 0.581 4.900 4.320 -0.001 0.000 0.259 205 A C 0.137 177.844 177.584 0.205 0.000 1.103 205 A CA -0.279 51.916 52.037 0.263 0.000 0.789 205 A CB 0.262 19.516 19.000 0.423 0.000 1.035 205 A HN 0.669 nan 8.150 nan 0.000 0.491 206 R N 2.704 123.303 120.500 0.166 0.000 2.644 206 R HA 0.273 4.613 4.340 -0.001 0.000 0.271 206 R C -3.066 173.337 176.300 0.171 0.000 1.687 206 R CA -1.601 54.606 56.100 0.178 0.000 1.655 206 R CB 1.011 31.440 30.300 0.215 0.000 1.285 206 R HN 0.560 nan 8.270 nan 0.000 0.643 207 P HA 0.110 nan 4.420 nan 0.000 0.272 207 P C -0.872 176.478 177.300 0.084 0.000 1.223 207 P CA 0.063 63.161 63.100 -0.003 0.000 0.784 207 P CB 0.547 32.203 31.700 -0.074 0.000 0.923 208 Y N 0.129 120.400 120.300 -0.049 0.000 2.638 208 Y HA 0.771 5.320 4.550 -0.001 0.000 0.339 208 Y C -0.792 175.059 175.900 -0.081 0.000 1.084 208 Y CA -1.459 56.627 58.100 -0.022 0.000 1.068 208 Y CB 0.914 39.366 38.460 -0.014 0.000 1.294 208 Y HN 0.377 nan 8.280 nan 0.000 0.480 209 V N -1.639 118.395 119.914 0.200 0.000 3.160 209 V HA 1.087 5.207 4.120 -0.001 0.000 0.310 209 V C -0.090 176.315 176.094 0.519 0.000 1.181 209 V CA -0.409 61.965 62.300 0.123 0.000 1.047 209 V CB 1.051 32.867 31.823 -0.012 0.000 1.068 209 V HN 2.106 nan 8.190 nan 0.000 0.441 210 G N 0.997 110.117 108.800 0.533 0.000 2.298 210 G HA2 0.200 4.160 3.960 -0.001 0.000 0.309 210 G HA3 0.200 4.160 3.960 -0.001 0.000 0.309 210 G C -1.294 173.810 174.900 0.340 0.000 1.279 210 G CA -0.280 45.052 45.100 0.387 0.000 1.042 210 G HN 1.000 nan 8.290 nan 0.000 0.480 211 K N 0.094 120.455 120.400 -0.065 0.000 2.409 211 K HA 0.660 4.980 4.320 -0.001 0.000 0.252 211 K C -2.691 173.447 176.600 -0.771 0.000 1.036 211 K CA -1.849 54.330 56.287 -0.181 0.000 0.871 211 K CB 2.304 34.743 32.500 -0.101 0.000 1.374 211 K HN 0.322 nan 8.250 nan 0.000 0.459 212 P HA 0.007 nan 4.420 nan 0.000 0.269 212 P C 0.013 177.011 177.300 -0.503 0.000 1.209 212 P CA 0.735 63.506 63.100 -0.549 0.000 0.776 212 P CB 0.732 32.354 31.700 -0.130 0.000 0.876 213 R N -0.177 120.044 120.500 -0.465 0.000 3.569 213 R HA -0.267 4.073 4.340 -0.001 0.000 0.372 213 R C 0.619 176.745 176.300 -0.290 0.000 0.548 213 R CA 1.829 57.765 56.100 -0.274 0.000 1.528 213 R CB -2.934 27.262 30.300 -0.174 0.000 1.868 213 R HN 0.826 nan 8.270 nan 0.000 0.376 214 N N 0.009 118.450 118.700 -0.433 0.000 2.904 214 N HA 0.608 5.348 4.740 -0.001 0.000 0.257 214 N C -0.651 174.713 175.510 -0.243 0.000 1.363 214 N CA -0.044 52.850 53.050 -0.260 0.000 0.856 214 N CB 0.349 38.742 38.487 -0.156 0.000 1.166 214 N HN 0.575 nan 8.380 nan 0.000 0.499 215 F N 0.578 120.539 119.950 0.020 0.000 2.436 215 F HA 0.594 5.121 4.527 -0.000 0.000 0.340 215 F C 0.561 176.390 175.800 0.048 0.000 1.113 215 F CA -0.811 57.217 58.000 0.048 0.000 1.022 215 F CB 2.321 41.280 39.000 -0.068 0.000 1.128 215 F HN 0.148 nan 8.300 nan 0.000 0.466 216 T N 3.862 118.608 114.554 0.320 0.000 2.786 216 T HA 0.406 4.756 4.350 -0.001 0.000 0.283 216 T C -0.104 174.724 174.700 0.213 0.000 0.992 216 T CA -0.879 61.341 62.100 0.200 0.000 0.954 216 T CB 0.684 69.637 68.868 0.142 0.000 0.934 216 T HN 0.352 nan 8.240 nan 0.000 0.440 217 R N 2.491 123.088 120.500 0.162 0.000 2.343 217 R HA 0.336 4.676 4.340 -0.001 0.000 0.326 217 R C 1.216 177.593 176.300 0.128 0.000 1.055 217 R CA -0.432 55.767 56.100 0.163 0.000 0.961 217 R CB 0.042 30.415 30.300 0.122 0.000 0.978 217 R HN 0.707 nan 8.270 nan 0.000 0.443 218 T N -0.617 114.010 114.554 0.120 0.000 2.788 218 T HA 0.252 4.601 4.350 -0.001 0.000 0.287 218 T C 1.347 176.104 174.700 0.095 0.000 1.007 218 T CA -0.427 61.726 62.100 0.088 0.000 1.005 218 T CB 1.526 70.428 68.868 0.057 0.000 1.012 218 T HN 0.556 nan 8.240 nan 0.000 0.530 219 A N 1.079 123.951 122.820 0.086 0.000 2.209 219 A HA 0.039 4.359 4.320 -0.001 0.000 0.212 219 A C 1.955 179.616 177.584 0.129 0.000 1.158 219 A CA 0.282 52.375 52.037 0.094 0.000 0.742 219 A CB -0.865 18.178 19.000 0.072 0.000 0.790 219 A HN 0.807 nan 8.150 nan 0.000 0.472 220 N N 0.402 119.185 118.700 0.139 0.000 2.571 220 N HA -0.079 4.661 4.740 -0.001 0.000 0.189 220 N C 0.798 176.488 175.510 0.300 0.000 1.154 220 N CA 0.198 53.372 53.050 0.208 0.000 0.907 220 N CB -0.465 38.100 38.487 0.130 0.000 0.977 220 N HN 0.585 nan 8.380 nan 0.000 0.449 221 R N 1.152 121.792 120.500 0.234 0.000 2.538 221 R HA -0.080 4.260 4.340 -0.001 0.000 0.273 221 R C -0.686 175.812 176.300 0.331 0.000 0.967 221 R CA 0.895 57.143 56.100 0.246 0.000 1.101 221 R CB 0.078 30.474 30.300 0.160 0.000 0.908 221 R HN 0.303 nan 8.270 nan 0.000 0.411 222 H N 1.999 121.112 119.070 0.071 0.000 2.894 222 H HA 0.225 4.781 4.556 -0.000 0.000 0.367 222 H C -1.126 174.084 175.328 -0.198 0.000 1.144 222 H CA -1.042 54.907 56.048 -0.164 0.000 1.180 222 H CB 2.056 31.620 29.762 -0.330 0.000 1.758 222 H HN 0.642 nan 8.280 nan 0.000 0.541 223 D N 1.264 121.466 120.400 -0.330 0.000 2.340 223 D HA 0.253 4.893 4.640 -0.001 0.000 0.240 223 D C -1.115 174.826 176.300 -0.598 0.000 1.001 223 D CA -0.286 53.561 54.000 -0.254 0.000 0.888 223 D CB 1.675 42.408 40.800 -0.112 0.000 1.310 223 D HN 0.352 nan 8.370 nan 0.000 0.474 224 Y N 0.395 120.703 120.300 0.014 0.000 2.681 224 Y HA 0.572 5.122 4.550 -0.001 0.000 0.347 224 Y C -0.104 175.806 175.900 0.017 0.000 1.029 224 Y CA -1.082 57.025 58.100 0.011 0.000 1.279 224 Y CB 1.089 39.556 38.460 0.011 0.000 1.096 224 Y HN 0.388 nan 8.280 nan 0.000 0.580 225 A N 2.900 125.773 122.820 0.090 0.000 2.303 225 A HA 0.729 5.049 4.320 -0.001 0.000 0.317 225 A C -0.404 177.264 177.584 0.141 0.000 1.149 225 A CA -0.697 51.395 52.037 0.092 0.000 0.822 225 A CB 0.679 19.714 19.000 0.059 0.000 1.131 225 A HN 0.741 nan 8.150 nan 0.000 0.493 226 L N 1.996 123.333 121.223 0.190 0.000 2.410 226 L HA 0.183 4.523 4.340 -0.001 0.000 0.273 226 L C 0.683 177.760 176.870 0.346 0.000 1.152 226 L CA -0.128 54.886 54.840 0.290 0.000 0.855 226 L CB 0.951 43.269 42.059 0.432 0.000 1.129 226 L HN 0.709 nan 8.230 nan 0.000 0.463 227 S N 3.563 119.400 115.700 0.228 0.000 2.592 227 S HA 0.261 4.731 4.470 -0.001 0.000 0.271 227 S C -2.170 172.374 174.600 -0.092 0.000 1.326 227 S CA -1.000 57.258 58.200 0.097 0.000 1.024 227 S CB 0.801 64.023 63.200 0.037 0.000 0.921 227 S HN 0.413 nan 8.310 nan 0.000 0.527 228 P HA -0.008 nan 4.420 nan 0.000 0.261 228 P C 0.312 177.286 177.300 -0.542 0.000 1.173 228 P CA 0.140 62.481 63.100 -1.265 0.000 0.760 228 P CB 0.018 31.060 31.700 -1.096 0.000 0.783 229 F N 1.637 121.437 119.950 -0.249 0.000 2.811 229 F HA 0.515 5.042 4.527 -0.001 0.000 0.301 229 F C 0.596 176.369 175.800 -0.045 0.000 1.151 229 F CA -0.355 57.616 58.000 -0.049 0.000 1.412 229 F CB -0.132 38.899 39.000 0.053 0.000 1.113 229 F HN 0.215 nan 8.300 nan 0.000 0.579 230 A N -0.183 122.390 122.820 -0.412 0.000 2.594 230 A HA 0.699 5.019 4.320 -0.001 0.000 0.291 230 A C -2.845 174.598 177.584 -0.234 0.000 1.105 230 A CA -2.040 49.878 52.037 -0.199 0.000 0.694 230 A CB 0.368 19.289 19.000 -0.132 0.000 1.291 230 A HN -0.086 nan 8.150 nan 0.000 0.410 231 P HA 0.173 nan 4.420 nan 0.000 0.262 231 P C 0.342 177.569 177.300 -0.121 0.000 1.182 231 P CA 0.584 63.618 63.100 -0.111 0.000 0.761 231 P CB 0.475 32.135 31.700 -0.067 0.000 0.795 232 T N -1.163 113.327 114.554 -0.106 0.000 2.884 232 T HA 0.211 4.561 4.350 -0.001 0.000 0.277 232 T C 1.213 175.878 174.700 -0.059 0.000 0.976 232 T CA -0.635 61.430 62.100 -0.059 0.000 0.956 232 T CB 0.232 69.109 68.868 0.015 0.000 1.113 232 T HN -0.014 nan 8.240 nan 0.000 0.554 233 V N 0.955 120.835 119.914 -0.056 0.000 2.720 233 V HA -0.070 4.050 4.120 -0.001 0.000 0.256 233 V C 2.567 178.590 176.094 -0.119 0.000 1.082 233 V CA 1.362 63.602 62.300 -0.100 0.000 1.101 233 V CB -1.214 30.522 31.823 -0.145 0.000 0.693 233 V HN 0.721 nan 8.190 nan 0.000 0.479 234 L N 0.060 121.221 121.223 -0.104 0.000 2.017 234 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 234 L C 2.273 179.094 176.870 -0.081 0.000 1.073 234 L CA 2.238 57.027 54.840 -0.086 0.000 0.745 234 L CB -0.759 41.210 42.059 -0.150 0.000 0.894 234 L HN 0.412 nan 8.230 nan 0.000 0.432 235 N N -0.493 118.159 118.700 -0.080 0.000 2.120 235 N HA -0.174 4.566 4.740 -0.001 0.000 0.188 235 N C 1.727 177.199 175.510 -0.063 0.000 1.024 235 N CA 0.887 53.895 53.050 -0.069 0.000 0.852 235 N CB -0.026 38.422 38.487 -0.066 0.000 1.003 235 N HN 0.152 nan 8.380 nan 0.000 0.424 236 K N 0.960 121.321 120.400 -0.065 0.000 2.063 236 K HA -0.085 4.234 4.320 -0.001 0.000 0.208 236 K C 2.016 178.580 176.600 -0.061 0.000 1.048 236 K CA 0.950 57.203 56.287 -0.056 0.000 0.928 236 K CB -0.721 31.747 32.500 -0.053 0.000 0.713 236 K HN 0.291 nan 8.250 nan 0.000 0.442 237 L N 0.443 121.617 121.223 -0.083 0.000 2.005 237 L HA -0.143 4.197 4.340 -0.001 0.000 0.207 237 L C 2.640 179.452 176.870 -0.096 0.000 1.072 237 L CA 1.366 56.141 54.840 -0.108 0.000 0.744 237 L CB -0.720 41.249 42.059 -0.151 0.000 0.895 237 L HN 0.103 nan 8.230 nan 0.000 0.433 238 A N 0.037 122.807 122.820 -0.083 0.000 1.883 238 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 238 A C 1.895 179.440 177.584 -0.064 0.000 1.186 238 A CA 2.142 54.132 52.037 -0.079 0.000 0.624 238 A CB -0.651 18.303 19.000 -0.077 0.000 0.822 238 A HN 0.397 nan 8.150 nan 0.000 0.444 239 D N 0.000 120.367 120.400 -0.055 0.000 2.218 239 D HA 0.002 4.641 4.640 -0.001 0.000 0.204 239 D C 1.784 178.062 176.300 -0.037 0.000 0.976 239 D CA 1.330 55.304 54.000 -0.043 0.000 0.853 239 D CB -0.279 40.499 40.800 -0.037 0.000 0.939 239 D HN 0.465 nan 8.370 nan 0.000 0.481 240 A N -0.490 122.306 122.820 -0.041 0.000 2.251 240 A HA 0.453 4.772 4.320 -0.001 0.000 0.209 240 A C 1.732 179.297 177.584 -0.033 0.000 1.187 240 A CA 0.875 52.894 52.037 -0.031 0.000 0.823 240 A CB -0.122 18.863 19.000 -0.025 0.000 0.846 240 A HN 0.224 nan 8.150 nan 0.000 0.486 241 G N -1.526 107.247 108.800 -0.044 0.000 2.141 241 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.242 241 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.242 241 G C 0.072 174.939 174.900 -0.054 0.000 0.982 241 G CA 0.092 45.167 45.100 -0.041 0.000 0.662 241 G HN 0.809 nan 8.290 nan 0.000 0.527 242 V N 1.518 121.377 119.914 -0.092 0.000 2.465 242 V HA 0.565 4.684 4.120 -0.001 0.000 0.279 242 V C 1.067 177.086 176.094 -0.125 0.000 1.045 242 V CA -0.186 62.026 62.300 -0.147 0.000 0.938 242 V CB 1.610 33.247 31.823 -0.309 0.000 0.986 242 V HN 0.375 nan 8.190 nan 0.000 0.467 243 S N 3.506 119.164 115.700 -0.069 0.000 2.549 243 S HA 0.257 4.727 4.470 -0.001 0.000 0.286 243 S C 0.495 175.050 174.600 -0.075 0.000 1.314 243 S CA -0.210 57.940 58.200 -0.084 0.000 1.062 243 S CB 0.303 63.534 63.200 0.051 0.000 0.865 243 S HN 0.993 nan 8.310 nan 0.000 0.498 244 T N 1.487 115.931 114.554 -0.184 0.000 2.892 244 T HA 0.497 4.846 4.350 -0.001 0.000 0.311 244 T C -1.015 173.529 174.700 -0.260 0.000 1.033 244 T CA -0.580 61.465 62.100 -0.091 0.000 0.991 244 T CB -0.046 68.813 68.868 -0.014 0.000 0.981 244 T HN 0.375 nan 8.240 nan 0.000 0.457 245 Y N 1.902 122.041 120.300 -0.268 0.000 2.320 245 Y HA 0.638 5.188 4.550 -0.001 0.000 0.334 245 Y C 0.519 176.304 175.900 -0.191 0.000 1.055 245 Y CA -0.740 57.190 58.100 -0.283 0.000 1.143 245 Y CB 1.618 39.804 38.460 -0.458 0.000 1.193 245 Y HN 0.982 nan 8.280 nan 0.000 0.477 246 A N 3.037 125.850 122.820 -0.011 0.000 2.355 246 A HA 0.843 5.163 4.320 -0.001 0.000 0.317 246 A C -1.518 176.058 177.584 -0.013 0.000 1.094 246 A CA -0.677 51.341 52.037 -0.030 0.000 0.764 246 A CB 0.956 19.918 19.000 -0.063 0.000 1.230 246 A HN 0.505 nan 8.150 nan 0.000 0.448 247 V N 2.132 122.039 119.914 -0.013 0.000 2.577 247 V HA 0.786 4.905 4.120 -0.001 0.000 0.303 247 V C 0.813 176.913 176.094 0.010 0.000 1.042 247 V CA 0.626 62.932 62.300 0.010 0.000 0.872 247 V CB 0.683 32.528 31.823 0.037 0.000 0.998 247 V HN 2.282 nan 8.190 nan 0.000 0.423 248 G N 4.764 113.585 108.800 0.035 0.000 2.503 248 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.235 248 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.235 248 G C 0.523 175.486 174.900 0.106 0.000 1.179 248 G CA 0.307 45.450 45.100 0.071 0.000 0.944 248 G HN 0.629 nan 8.290 nan 0.000 0.580 249 K N 0.271 120.704 120.400 0.055 0.000 2.486 249 K HA 0.173 4.493 4.320 -0.001 0.000 0.194 249 K C 2.533 179.117 176.600 -0.026 0.000 1.033 249 K CA 0.477 56.783 56.287 0.032 0.000 1.004 249 K CB -0.181 32.285 32.500 -0.056 0.000 0.798 249 K HN 0.382 nan 8.250 nan 0.000 0.495 250 I N 1.681 122.207 120.570 -0.074 0.000 2.118 250 I HA -0.342 3.828 4.170 -0.001 0.000 0.241 250 I C 2.078 178.247 176.117 0.086 0.000 1.070 250 I CA 1.610 62.847 61.300 -0.105 0.000 1.327 250 I CB -1.263 36.549 38.000 -0.313 0.000 1.034 250 I HN 0.277 nan 8.210 nan 0.000 0.405 251 N N 0.970 119.694 118.700 0.039 0.000 2.069 251 N HA -0.215 4.525 4.740 -0.001 0.000 0.191 251 N C 1.458 177.036 175.510 0.113 0.000 1.031 251 N CA 1.821 54.910 53.050 0.065 0.000 0.852 251 N CB -0.026 38.450 38.487 -0.018 0.000 1.018 251 N HN 0.224 nan 8.380 nan 0.000 0.423 252 D N 0.067 120.523 120.400 0.093 0.000 2.123 252 D HA -0.113 4.527 4.640 -0.001 0.000 0.196 252 D C 1.944 178.286 176.300 0.071 0.000 0.992 252 D CA 0.818 54.870 54.000 0.086 0.000 0.833 252 D CB -0.287 40.575 40.800 0.103 0.000 0.954 252 D HN 0.420 nan 8.370 nan 0.000 0.455 253 I N -0.383 120.208 120.570 0.035 0.000 2.264 253 I HA -0.257 3.913 4.170 -0.001 0.000 0.248 253 I C 1.378 177.527 176.117 0.053 0.000 1.111 253 I CA 0.975 62.231 61.300 -0.074 0.000 1.382 253 I CB -0.143 37.687 38.000 -0.283 0.000 1.060 253 I HN -0.079 nan 8.210 nan 0.000 0.418 254 F N 0.071 120.153 119.950 0.219 0.000 2.693 254 F HA 0.177 4.703 4.527 -0.001 0.000 0.303 254 F C 1.190 177.051 175.800 0.102 0.000 1.097 254 F CA 0.026 58.150 58.000 0.206 0.000 1.330 254 F CB -0.654 38.413 39.000 0.111 0.000 1.067 254 F HN 0.123 nan 8.300 nan 0.000 0.565 255 N N 0.767 119.600 118.700 0.221 0.000 2.721 255 N HA -0.254 4.486 4.740 -0.001 0.000 0.249 255 N C 1.217 176.778 175.510 0.085 0.000 1.072 255 N CA 0.366 53.490 53.050 0.122 0.000 0.710 255 N CB -0.902 37.655 38.487 0.116 0.000 0.993 255 N HN 0.668 nan 8.380 nan 0.000 0.547 256 G N -1.087 107.771 108.800 0.097 0.000 2.212 256 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.266 256 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.266 256 G C 0.017 174.934 174.900 0.029 0.000 0.978 256 G CA 0.709 45.831 45.100 0.037 0.000 0.632 256 G HN 0.885 nan 8.290 nan 0.000 0.537 257 S N 0.399 116.142 115.700 0.072 0.000 2.488 257 S HA 0.482 4.952 4.470 -0.001 0.000 0.278 257 S C 1.688 176.277 174.600 -0.018 0.000 1.259 257 S CA 1.333 59.548 58.200 0.024 0.000 1.061 257 S CB 0.321 63.535 63.200 0.022 0.000 0.910 257 S HN 2.196 nan 8.310 nan 0.000 0.491 258 G N 4.368 113.139 108.800 -0.047 0.000 2.168 258 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.257 258 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.257 258 G C 0.042 174.892 174.900 -0.083 0.000 0.997 258 G CA 0.197 45.255 45.100 -0.071 0.000 0.708 258 G HN 0.667 nan 8.290 nan 0.000 0.520 259 I N 1.987 122.508 120.570 -0.082 0.000 2.330 259 I HA 0.278 4.447 4.170 -0.001 0.000 0.289 259 I C 1.728 177.763 176.117 -0.135 0.000 1.001 259 I CA 0.456 61.694 61.300 -0.104 0.000 1.193 259 I CB 0.757 38.707 38.000 -0.084 0.000 1.345 259 I HN 0.237 nan 8.210 nan 0.000 0.461 260 T N 1.753 116.192 114.554 -0.191 0.000 3.035 260 T HA 0.150 4.499 4.350 -0.001 0.000 0.259 260 T C 0.705 175.226 174.700 -0.298 0.000 1.078 260 T CA 0.345 62.310 62.100 -0.224 0.000 1.132 260 T CB 0.174 68.898 68.868 -0.241 0.000 0.900 260 T HN 0.502 nan 8.240 nan 0.000 0.480 261 N N 2.303 120.762 118.700 -0.401 0.000 2.648 261 N HA 0.202 4.941 4.740 -0.001 0.000 0.261 261 N C -2.070 173.290 175.510 -0.250 0.000 1.138 261 N CA -0.385 52.406 53.050 -0.431 0.000 0.804 261 N CB 1.794 39.697 38.487 -0.974 0.000 1.237 261 N HN 0.258 nan 8.380 nan 0.000 0.532 262 D N 2.321 122.628 120.400 -0.155 0.000 2.312 262 D HA 0.163 4.802 4.640 -0.001 0.000 0.252 262 D C 0.972 177.230 176.300 -0.071 0.000 1.150 262 D CA -0.130 53.807 54.000 -0.104 0.000 0.870 262 D CB 0.966 41.700 40.800 -0.109 0.000 1.153 262 D HN 0.240 nan 8.370 nan 0.000 0.457 263 M N 2.277 121.856 119.600 -0.035 0.000 2.428 263 M HA 0.272 4.751 4.480 -0.001 0.000 0.239 263 M C 1.087 177.359 176.300 -0.046 0.000 1.121 263 M CA 0.142 55.435 55.300 -0.012 0.000 1.019 263 M CB -0.909 31.709 32.600 0.030 0.000 1.485 263 M HN 0.594 nan 8.290 nan 0.000 0.484 264 G N 0.366 109.108 108.800 -0.096 0.000 2.710 264 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.668 264 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.668 264 G C -0.920 173.911 174.900 -0.115 0.000 1.320 264 G CA -0.851 44.139 45.100 -0.183 0.000 0.860 264 G HN 0.554 nan 8.290 nan 0.000 0.538 265 H N 0.515 119.578 119.070 -0.010 0.000 2.690 265 H HA 0.344 4.900 4.556 -0.001 0.000 0.365 265 H C 0.663 175.993 175.328 0.004 0.000 1.142 265 H CA -0.072 55.972 56.048 -0.007 0.000 1.417 265 H CB 0.456 30.213 29.762 -0.009 0.000 1.446 265 H HN 0.469 nan 8.280 nan 0.000 0.599 266 N N 1.813 120.606 118.700 0.155 0.000 2.518 266 N HA 0.034 4.774 4.740 -0.001 0.000 0.283 266 N C 0.618 176.181 175.510 0.089 0.000 1.119 266 N CA -0.531 52.583 53.050 0.107 0.000 0.983 266 N CB 1.256 39.797 38.487 0.090 0.000 1.139 266 N HN 0.508 nan 8.380 nan 0.000 0.465 267 K N -0.115 120.339 120.400 0.090 0.000 2.243 267 K HA 0.058 4.378 4.320 -0.001 0.000 0.201 267 K C 0.491 177.162 176.600 0.119 0.000 1.051 267 K CA 0.591 56.921 56.287 0.071 0.000 0.970 267 K CB -0.074 32.416 32.500 -0.017 0.000 0.755 267 K HN 0.725 nan 8.250 nan 0.000 0.465 268 S N -1.154 114.641 115.700 0.158 0.000 2.587 268 S HA 0.292 4.761 4.470 -0.001 0.000 0.269 268 S C 0.249 174.878 174.600 0.049 0.000 1.154 268 S CA -0.803 57.450 58.200 0.089 0.000 0.824 268 S CB 0.863 64.126 63.200 0.105 0.000 1.118 268 S HN -0.156 nan 8.310 nan 0.000 0.462 269 N N 1.625 120.314 118.700 -0.018 0.000 2.061 269 N HA -0.102 4.637 4.740 -0.001 0.000 0.193 269 N C 1.809 177.328 175.510 0.015 0.000 1.030 269 N CA 1.969 55.007 53.050 -0.019 0.000 0.856 269 N CB -0.755 37.668 38.487 -0.106 0.000 1.023 269 N HN 0.633 nan 8.380 nan 0.000 0.424 270 S N -0.218 115.455 115.700 -0.045 0.000 2.368 270 S HA -0.138 4.332 4.470 -0.001 0.000 0.225 270 S C 1.644 176.173 174.600 -0.120 0.000 1.030 270 S CA 0.949 59.088 58.200 -0.102 0.000 0.999 270 S CB -0.298 62.784 63.200 -0.196 0.000 0.844 270 S HN 0.415 nan 8.310 nan 0.000 0.459 271 H N 0.126 119.211 119.070 0.025 0.000 2.457 271 H HA 0.032 4.588 4.556 -0.001 0.000 0.294 271 H C 2.338 177.684 175.328 0.031 0.000 1.064 271 H CA 1.119 57.182 56.048 0.024 0.000 1.330 271 H CB -0.864 28.910 29.762 0.021 0.000 1.395 271 H HN 0.539 nan 8.280 nan 0.000 0.541 272 G N 0.379 109.258 108.800 0.132 0.000 2.402 272 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.216 272 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.216 272 G C 1.917 176.872 174.900 0.092 0.000 1.162 272 G CA 0.880 46.041 45.100 0.102 0.000 0.777 272 G HN 0.274 nan 8.290 nan 0.000 0.539 273 V N 1.398 121.368 119.914 0.093 0.000 2.407 273 V HA -0.145 3.975 4.120 -0.001 0.000 0.248 273 V C 2.548 178.671 176.094 0.049 0.000 1.055 273 V CA 2.036 64.389 62.300 0.089 0.000 1.049 273 V CB -0.390 31.492 31.823 0.099 0.000 0.662 273 V HN 0.248 nan 8.190 nan 0.000 0.455 274 D N 0.146 120.573 120.400 0.046 0.000 2.104 274 D HA -0.150 4.489 4.640 -0.001 0.000 0.194 274 D C 2.312 178.639 176.300 0.046 0.000 0.994 274 D CA 2.019 56.046 54.000 0.045 0.000 0.830 274 D CB -0.477 40.371 40.800 0.082 0.000 0.959 274 D HN 0.394 nan 8.370 nan 0.000 0.452 275 T N 1.261 115.851 114.554 0.060 0.000 2.746 275 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 275 T C 1.905 176.620 174.700 0.024 0.000 1.039 275 T CA 0.605 62.732 62.100 0.044 0.000 1.142 275 T CB -0.358 68.541 68.868 0.052 0.000 0.866 275 T HN 0.033 nan 8.240 nan 0.000 0.444 276 L N 1.170 122.410 121.223 0.029 0.000 2.012 276 L HA 0.002 4.341 4.340 -0.001 0.000 0.210 276 L C 2.139 178.992 176.870 -0.029 0.000 1.073 276 L CA 1.593 56.438 54.840 0.008 0.000 0.748 276 L CB -0.774 41.305 42.059 0.034 0.000 0.891 276 L HN 0.259 nan 8.230 nan 0.000 0.431 277 I N -0.078 120.480 120.570 -0.021 0.000 2.226 277 I HA -0.311 3.859 4.170 -0.001 0.000 0.245 277 I C 2.879 178.979 176.117 -0.028 0.000 1.100 277 I CA 1.805 63.081 61.300 -0.039 0.000 1.374 277 I CB -0.805 37.178 38.000 -0.028 0.000 1.057 277 I HN 0.348 nan 8.210 nan 0.000 0.413 278 K N 0.396 120.790 120.400 -0.010 0.000 2.032 278 K HA -0.200 4.119 4.320 -0.001 0.000 0.209 278 K C 2.059 178.653 176.600 -0.011 0.000 1.048 278 K CA 2.351 58.636 56.287 -0.003 0.000 0.927 278 K CB -1.834 30.672 32.500 0.009 0.000 0.712 278 K HN 0.368 nan 8.250 nan 0.000 0.441 279 T N 1.099 115.636 114.554 -0.028 0.000 2.684 279 T HA -0.143 4.207 4.350 -0.001 0.000 0.267 279 T C 2.198 176.899 174.700 0.001 0.000 1.036 279 T CA 1.862 63.914 62.100 -0.081 0.000 1.148 279 T CB -0.322 68.462 68.868 -0.141 0.000 0.863 279 T HN 0.492 nan 8.240 nan 0.000 0.436 280 M N 0.899 120.505 119.600 0.011 0.000 2.202 280 M HA -0.015 4.464 4.480 -0.001 0.000 0.262 280 M C 2.616 178.911 176.300 -0.009 0.000 1.063 280 M CA 1.518 56.818 55.300 0.001 0.000 1.097 280 M CB -0.535 31.957 32.600 -0.180 0.000 1.382 280 M HN 0.354 nan 8.290 nan 0.000 0.413 281 G N 0.400 109.195 108.800 -0.008 0.000 2.598 281 G HA2 0.082 4.042 3.960 -0.001 0.000 0.215 281 G HA3 0.082 4.042 3.960 -0.001 0.000 0.215 281 G C 0.623 175.534 174.900 0.019 0.000 1.131 281 G CA -0.131 44.968 45.100 -0.002 0.000 0.785 281 G HN 0.261 nan 8.290 nan 0.000 0.539 282 L N 1.452 122.701 121.223 0.043 0.000 2.455 282 L HA 0.074 4.414 4.340 -0.001 0.000 0.272 282 L C 1.722 178.640 176.870 0.081 0.000 1.174 282 L CA -0.560 54.318 54.840 0.064 0.000 0.869 282 L CB 1.154 43.258 42.059 0.075 0.000 1.130 282 L HN 0.038 nan 8.230 nan 0.000 0.474 283 S N 2.256 117.996 115.700 0.066 0.000 2.370 283 S HA -0.227 4.242 4.470 -0.001 0.000 0.226 283 S C 2.033 176.691 174.600 0.096 0.000 1.033 283 S CA 1.299 59.537 58.200 0.063 0.000 1.011 283 S CB -0.218 63.012 63.200 0.049 0.000 0.852 283 S HN 0.839 nan 8.310 nan 0.000 0.457 284 A N 0.808 123.703 122.820 0.125 0.000 1.986 284 A HA -0.035 4.285 4.320 -0.001 0.000 0.220 284 A C 1.147 178.897 177.584 0.278 0.000 1.171 284 A CA 0.849 52.989 52.037 0.172 0.000 0.640 284 A CB -0.617 18.488 19.000 0.176 0.000 0.811 284 A HN 0.582 nan 8.150 nan 0.000 0.451 285 F N 2.104 122.093 119.950 0.066 0.000 2.541 285 F HA 0.183 4.709 4.527 -0.001 0.000 0.351 285 F C 1.358 177.192 175.800 0.056 0.000 1.209 285 F CA 0.019 58.051 58.000 0.053 0.000 1.277 285 F CB 0.346 39.217 39.000 -0.214 0.000 1.632 285 F HN 0.226 nan 8.300 nan 0.000 0.619 286 T N -0.551 114.097 114.554 0.157 0.000 3.044 286 T HA 0.139 4.489 4.350 -0.001 0.000 0.250 286 T C 0.360 175.065 174.700 0.009 0.000 1.081 286 T CA -0.087 62.024 62.100 0.019 0.000 1.040 286 T CB 0.218 69.121 68.868 0.059 0.000 0.962 286 T HN 0.455 nan 8.240 nan 0.000 0.506 287 K N -0.344 120.125 120.400 0.115 0.000 2.557 287 K HA 0.519 4.839 4.320 -0.001 0.000 0.261 287 K C -0.462 176.317 176.600 0.298 0.000 0.932 287 K CA -0.054 56.328 56.287 0.158 0.000 0.829 287 K CB 1.440 34.031 32.500 0.151 0.000 1.358 287 K HN 0.308 nan 8.250 nan 0.000 0.430 288 G N 2.428 111.394 108.800 0.277 0.000 2.306 288 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.262 288 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.262 288 G C -1.990 173.167 174.900 0.428 0.000 1.263 288 G CA -0.598 44.550 45.100 0.081 0.000 1.088 288 G HN 0.546 nan 8.290 nan 0.000 0.489 289 F N 1.861 121.911 119.950 0.167 0.000 2.493 289 F HA 0.674 5.201 4.527 0.000 0.000 0.329 289 F C 0.474 176.430 175.800 0.260 0.000 1.126 289 F CA -0.077 58.037 58.000 0.190 0.000 0.937 289 F CB 2.013 41.020 39.000 0.012 0.000 1.146 289 F HN 0.920 nan 8.300 nan 0.000 0.442 290 S N 6.688 122.313 115.700 -0.124 0.000 2.501 290 S HA 0.588 5.058 4.470 -0.001 0.000 0.301 290 S C -1.234 173.074 174.600 -0.488 0.000 1.096 290 S CA -0.573 57.525 58.200 -0.170 0.000 1.063 290 S CB 1.565 64.925 63.200 0.267 0.000 1.042 290 S HN 0.730 nan 8.310 nan 0.000 0.494 291 F N 1.944 121.611 119.950 -0.471 0.000 2.579 291 F HA 0.449 4.975 4.527 -0.000 0.000 0.325 291 F C -0.963 174.797 175.800 -0.066 0.000 1.162 291 F CA -0.504 57.293 58.000 -0.338 0.000 0.946 291 F CB 1.739 40.505 39.000 -0.391 0.000 1.211 291 F HN 0.670 nan 8.300 nan 0.000 0.447 292 T N 5.129 119.844 114.554 0.270 0.000 2.841 292 T HA 0.247 4.597 4.350 -0.001 0.000 0.283 292 T C -1.042 173.734 174.700 0.127 0.000 1.000 292 T CA -0.774 61.402 62.100 0.126 0.000 0.977 292 T CB 1.548 70.498 68.868 0.138 0.000 0.979 292 T HN 0.509 nan 8.240 nan 0.000 0.446 293 N N 3.349 122.086 118.700 0.063 0.000 2.372 293 N HA 0.385 5.124 4.740 -0.001 0.000 0.285 293 N C -1.350 174.217 175.510 0.095 0.000 1.008 293 N CA -0.482 52.630 53.050 0.103 0.000 0.880 293 N CB 1.125 39.658 38.487 0.077 0.000 1.239 293 N HN 0.531 nan 8.380 nan 0.000 0.484 294 L N 3.917 125.210 121.223 0.118 0.000 2.295 294 L HA 0.363 4.703 4.340 -0.001 0.000 0.281 294 L C 1.176 178.133 176.870 0.146 0.000 1.018 294 L CA -0.458 54.450 54.840 0.114 0.000 0.841 294 L CB 1.932 44.077 42.059 0.144 0.000 1.218 294 L HN 0.330 nan 8.230 nan 0.000 0.424 295 V N 1.938 121.886 119.914 0.057 0.000 3.590 295 V HA -0.056 4.064 4.120 -0.001 0.000 0.265 295 V C 1.429 177.519 176.094 -0.006 0.000 1.239 295 V CA 0.994 63.334 62.300 0.068 0.000 1.117 295 V CB 0.191 32.040 31.823 0.043 0.000 0.818 295 V HN 0.737 nan 8.190 nan 0.000 0.451 296 D N 0.460 120.754 120.400 -0.178 0.000 2.218 296 D HA -0.144 4.495 4.640 -0.001 0.000 0.204 296 D C 1.870 178.008 176.300 -0.270 0.000 0.976 296 D CA 1.307 55.152 54.000 -0.259 0.000 0.853 296 D CB -0.231 40.396 40.800 -0.288 0.000 0.939 296 D HN 0.546 nan 8.370 nan 0.000 0.481 297 F N 1.101 120.977 119.950 -0.123 0.000 2.095 297 F HA -0.161 4.366 4.527 -0.001 0.000 0.298 297 F C 2.280 177.880 175.800 -0.334 0.000 1.104 297 F CA 1.156 58.912 58.000 -0.406 0.000 1.232 297 F CB -0.646 38.056 39.000 -0.498 0.000 0.987 297 F HN -0.071 nan 8.300 nan 0.000 0.475 298 D N -0.114 120.339 120.400 0.087 0.000 2.110 298 D HA -0.063 4.576 4.640 -0.001 0.000 0.202 298 D C 2.220 178.635 176.300 0.190 0.000 0.975 298 D CA 1.285 55.366 54.000 0.136 0.000 0.839 298 D CB -0.290 40.633 40.800 0.205 0.000 0.996 298 D HN 0.095 nan 8.370 nan 0.000 0.464 299 A N -0.079 122.812 122.820 0.119 0.000 1.898 299 A HA -0.029 4.290 4.320 -0.001 0.000 0.216 299 A C 2.258 179.823 177.584 -0.031 0.000 1.181 299 A CA 1.183 53.277 52.037 0.095 0.000 0.620 299 A CB -0.587 18.415 19.000 0.002 0.000 0.819 299 A HN 0.369 nan 8.150 nan 0.000 0.442 300 L N -3.411 117.648 121.223 -0.273 0.000 2.470 300 L HA 0.129 4.469 4.340 -0.001 0.000 0.219 300 L C 1.988 178.514 176.870 -0.573 0.000 1.071 300 L CA 0.476 54.975 54.840 -0.568 0.000 0.850 300 L CB -0.067 41.347 42.059 -1.075 0.000 1.040 300 L HN 0.412 nan 8.230 nan 0.000 0.475 301 Y N -0.625 119.699 120.300 0.041 0.000 2.678 301 Y HA 0.308 4.857 4.550 -0.001 0.000 0.274 301 Y C 2.445 178.487 175.900 0.236 0.000 1.114 301 Y CA 0.156 58.316 58.100 0.101 0.000 1.274 301 Y CB -1.055 37.397 38.460 -0.013 0.000 1.438 301 Y HN -0.098 nan 8.280 nan 0.000 0.493 302 G N 0.262 109.288 108.800 0.376 0.000 2.480 302 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.216 302 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.216 302 G C 1.433 176.451 174.900 0.196 0.000 1.200 302 G CA 1.367 46.687 45.100 0.367 0.000 0.782 302 G HN 0.375 nan 8.290 nan 0.000 0.554 303 H N 0.714 119.922 119.070 0.230 0.000 2.422 303 H HA 0.014 4.570 4.556 -0.001 0.000 0.298 303 H C 2.480 177.892 175.328 0.140 0.000 1.098 303 H CA 1.146 57.297 56.048 0.172 0.000 1.315 303 H CB 0.083 29.923 29.762 0.130 0.000 1.382 303 H HN 0.320 nan 8.280 nan 0.000 0.523 304 R N 0.621 121.265 120.500 0.240 0.000 2.310 304 R HA 0.047 4.386 4.340 -0.001 0.000 0.202 304 R C 0.158 176.573 176.300 0.192 0.000 0.933 304 R CA -0.227 55.983 56.100 0.184 0.000 1.054 304 R CB 0.474 30.859 30.300 0.142 0.000 0.985 304 R HN 0.029 nan 8.270 nan 0.000 0.489 305 R N 1.478 122.108 120.500 0.217 0.000 3.251 305 R HA -0.166 4.174 4.340 -0.001 0.000 0.249 305 R C -0.698 175.729 176.300 0.211 0.000 0.949 305 R CA 0.415 56.636 56.100 0.203 0.000 0.645 305 R CB -2.437 27.957 30.300 0.156 0.000 1.065 305 R HN 0.274 nan 8.270 nan 0.000 0.452 306 N N 0.010 118.879 118.700 0.281 0.000 2.621 306 N HA 0.393 5.133 4.740 -0.001 0.000 0.237 306 N C 0.793 176.481 175.510 0.296 0.000 0.997 306 N CA 0.405 53.631 53.050 0.293 0.000 0.918 306 N CB 1.270 39.974 38.487 0.361 0.000 1.122 306 N HN 0.231 nan 8.380 nan 0.000 0.510 307 A N 2.890 125.826 122.820 0.193 0.000 1.930 307 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 307 A C 1.530 179.150 177.584 0.060 0.000 1.175 307 A CA 1.310 53.404 52.037 0.096 0.000 0.627 307 A CB -0.691 18.293 19.000 -0.028 0.000 0.815 307 A HN 0.814 nan 8.150 nan 0.000 0.443 308 H N -0.676 118.430 119.070 0.059 0.000 2.321 308 H HA -0.043 4.513 4.556 -0.001 0.000 0.300 308 H C 2.402 177.699 175.328 -0.052 0.000 1.087 308 H CA 1.771 57.827 56.048 0.014 0.000 1.319 308 H CB -0.316 29.456 29.762 0.017 0.000 1.379 308 H HN 0.485 nan 8.280 nan 0.000 0.501 309 G N -0.674 108.146 108.800 0.032 0.000 2.422 309 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.218 309 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.218 309 G C 1.463 175.866 174.900 -0.829 0.000 1.146 309 G CA 0.761 45.593 45.100 -0.445 0.000 0.769 309 G HN 0.362 nan 8.290 nan 0.000 0.547 310 Y N 1.400 121.448 120.300 -0.421 0.000 2.145 310 Y HA -0.117 4.433 4.550 -0.001 0.000 0.286 310 Y C 2.911 178.777 175.900 -0.056 0.000 1.145 310 Y CA 1.822 59.834 58.100 -0.147 0.000 1.148 310 Y CB -0.330 38.188 38.460 0.097 0.000 0.981 310 Y HN 0.175 nan 8.280 nan 0.000 0.507 311 R N 0.247 120.855 120.500 0.180 0.000 2.083 311 R HA -0.190 4.150 4.340 -0.001 0.000 0.237 311 R C 1.656 178.027 176.300 0.118 0.000 1.137 311 R CA 2.211 58.392 56.100 0.134 0.000 0.951 311 R CB -0.540 29.788 30.300 0.046 0.000 0.851 311 R HN 0.280 nan 8.270 nan 0.000 0.434 312 D N 0.378 120.790 120.400 0.021 0.000 2.123 312 D HA -0.181 4.459 4.640 -0.001 0.000 0.196 312 D C 1.919 178.255 176.300 0.060 0.000 0.992 312 D CA 1.268 55.288 54.000 0.033 0.000 0.833 312 D CB -0.749 40.028 40.800 -0.039 0.000 0.954 312 D HN 0.308 nan 8.370 nan 0.000 0.455 313 C N 0.278 119.542 119.300 -0.060 0.000 2.429 313 C HA -0.061 4.399 4.460 -0.001 0.000 0.277 313 C C 2.778 177.922 174.990 0.257 0.000 1.262 313 C CA 0.342 59.342 59.018 -0.031 0.000 1.733 313 C CB -1.231 26.366 27.740 -0.238 0.000 2.010 313 C HN 0.282 nan 8.230 nan 0.000 0.483 314 L N -0.277 121.204 121.223 0.430 0.000 2.056 314 L HA -0.113 4.227 4.340 -0.001 0.000 0.207 314 L C 2.607 179.696 176.870 0.365 0.000 1.078 314 L CA 2.103 57.245 54.840 0.503 0.000 0.749 314 L CB -0.908 41.377 42.059 0.376 0.000 0.901 314 L HN 0.479 nan 8.230 nan 0.000 0.433 315 H N 0.211 119.387 119.070 0.176 0.000 2.387 315 H HA -0.182 4.374 4.556 -0.001 0.000 0.299 315 H C 2.126 177.507 175.328 0.088 0.000 1.090 315 H CA 1.957 58.068 56.048 0.105 0.000 1.332 315 H CB 0.176 29.974 29.762 0.061 0.000 1.386 315 H HN 0.311 nan 8.280 nan 0.000 0.516 316 E N -0.801 119.444 120.200 0.074 0.000 2.047 316 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 316 E C 1.856 178.463 176.600 0.012 0.000 0.987 316 E CA 1.006 57.404 56.400 -0.003 0.000 0.799 316 E CB -0.245 29.483 29.700 0.047 0.000 0.752 316 E HN 0.467 nan 8.360 nan 0.000 0.449 317 F N 2.131 122.101 119.950 0.033 0.000 2.095 317 F HA -0.229 4.297 4.527 -0.001 0.000 0.298 317 F C 1.862 177.665 175.800 0.005 0.000 1.104 317 F CA 2.046 60.087 58.000 0.067 0.000 1.232 317 F CB -0.309 38.830 39.000 0.233 0.000 0.987 317 F HN -0.073 nan 8.300 nan 0.000 0.475 318 D N -0.156 120.158 120.400 -0.144 0.000 2.149 318 D HA -0.201 4.439 4.640 -0.001 0.000 0.198 318 D C 2.046 178.143 176.300 -0.339 0.000 0.990 318 D CA 1.604 55.443 54.000 -0.269 0.000 0.839 318 D CB -0.161 40.593 40.800 -0.076 0.000 0.948 318 D HN 0.512 nan 8.370 nan 0.000 0.460 319 E N -0.444 119.550 120.200 -0.342 0.000 2.153 319 E HA -0.120 4.230 4.350 -0.001 0.000 0.194 319 E C 1.944 178.391 176.600 -0.256 0.000 0.988 319 E CA 0.590 56.808 56.400 -0.304 0.000 0.811 319 E CB 0.097 29.610 29.700 -0.312 0.000 0.746 319 E HN 0.313 nan 8.360 nan 0.000 0.466 320 R N 0.124 120.444 120.500 -0.300 0.000 2.300 320 R HA 0.035 4.374 4.340 -0.001 0.000 0.199 320 R C 2.105 178.212 176.300 -0.322 0.000 0.920 320 R CA -0.081 55.866 56.100 -0.256 0.000 1.046 320 R CB 0.041 30.235 30.300 -0.177 0.000 0.984 320 R HN 0.091 nan 8.270 nan 0.000 0.493 321 L N 2.220 123.155 121.223 -0.480 0.000 2.083 321 L HA -0.044 4.296 4.340 -0.001 0.000 0.209 321 L C -1.064 175.649 176.870 -0.262 0.000 1.083 321 L CA 1.904 56.467 54.840 -0.462 0.000 0.752 321 L CB -0.802 40.941 42.059 -0.526 0.000 0.899 321 L HN -0.033 nan 8.230 nan 0.000 0.433 322 P HA -0.147 nan 4.420 nan 0.000 0.218 322 P C 1.238 178.462 177.300 -0.128 0.000 1.149 322 P CA 1.403 64.404 63.100 -0.166 0.000 0.817 322 P CB 0.024 31.639 31.700 -0.141 0.000 0.785 323 E N -0.706 119.420 120.200 -0.124 0.000 2.106 323 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 323 E C 1.962 178.514 176.600 -0.079 0.000 0.984 323 E CA 0.790 57.137 56.400 -0.089 0.000 0.806 323 E CB -0.522 29.131 29.700 -0.080 0.000 0.750 323 E HN 0.263 nan 8.360 nan 0.000 0.458 324 I N 0.966 121.480 120.570 -0.093 0.000 2.142 324 I HA -0.293 3.877 4.170 -0.001 0.000 0.240 324 I C 2.393 178.477 176.117 -0.055 0.000 1.078 324 I CA 1.181 62.441 61.300 -0.066 0.000 1.343 324 I CB -0.271 37.705 38.000 -0.040 0.000 1.046 324 I HN 0.101 nan 8.210 nan 0.000 0.405 325 I N 0.909 121.438 120.570 -0.068 0.000 2.208 325 I HA -0.310 3.859 4.170 -0.001 0.000 0.245 325 I C 2.746 178.855 176.117 -0.013 0.000 1.097 325 I CA 1.410 62.686 61.300 -0.041 0.000 1.363 325 I CB -0.449 37.455 38.000 -0.159 0.000 1.051 325 I HN 0.207 nan 8.210 nan 0.000 0.413 326 A N 0.447 123.243 122.820 -0.040 0.000 2.076 326 A HA -0.118 4.201 4.320 -0.001 0.000 0.220 326 A C 2.329 179.901 177.584 -0.020 0.000 1.160 326 A CA 1.803 53.824 52.037 -0.027 0.000 0.653 326 A CB -0.592 18.385 19.000 -0.039 0.000 0.801 326 A HN 0.469 nan 8.150 nan 0.000 0.455 327 A N -1.306 121.495 122.820 -0.031 0.000 2.238 327 A HA 0.437 4.757 4.320 -0.001 0.000 0.210 327 A C 1.045 178.608 177.584 -0.035 0.000 1.179 327 A CA -0.193 51.820 52.037 -0.040 0.000 0.827 327 A CB -0.315 18.647 19.000 -0.063 0.000 0.856 327 A HN 0.518 nan 8.150 nan 0.000 0.488 328 M N 1.128 120.726 119.600 -0.003 0.000 2.245 328 M HA 0.120 4.600 4.480 -0.001 0.000 0.344 328 M C 0.043 176.362 176.300 0.031 0.000 1.170 328 M CA 0.552 55.877 55.300 0.041 0.000 1.135 328 M CB 0.607 33.266 32.600 0.099 0.000 1.574 328 M HN 0.151 nan 8.290 nan 0.000 0.452 329 K N 0.970 121.390 120.400 0.033 0.000 2.126 329 K HA 0.160 4.480 4.320 -0.001 0.000 0.257 329 K C 1.208 177.820 176.600 0.019 0.000 1.007 329 K CA -0.527 55.769 56.287 0.014 0.000 0.928 329 K CB 0.947 33.444 32.500 -0.006 0.000 1.013 329 K HN 0.625 nan 8.250 nan 0.000 0.473 330 V N -1.320 118.599 119.914 0.009 0.000 2.469 330 V HA -0.226 3.894 4.120 -0.001 0.000 0.251 330 V C 0.995 177.094 176.094 0.007 0.000 1.064 330 V CA 1.932 64.232 62.300 0.001 0.000 1.066 330 V CB -0.724 31.098 31.823 -0.002 0.000 0.667 330 V HN 0.883 nan 8.190 nan 0.000 0.461 331 D N -1.059 119.359 120.400 0.030 0.000 2.525 331 D HA 0.187 4.826 4.640 -0.001 0.000 0.229 331 D C -0.256 176.141 176.300 0.162 0.000 1.202 331 D CA -0.449 53.599 54.000 0.080 0.000 0.828 331 D CB -0.321 40.488 40.800 0.014 0.000 1.008 331 D HN 0.438 nan 8.370 nan 0.000 0.493 332 D N 0.631 121.086 120.400 0.092 0.000 2.253 332 D HA 0.391 5.031 4.640 -0.001 0.000 0.249 332 D C -0.445 175.801 176.300 -0.091 0.000 1.049 332 D CA -0.516 53.506 54.000 0.038 0.000 0.929 332 D CB 1.927 42.781 40.800 0.090 0.000 1.176 332 D HN 0.092 nan 8.370 nan 0.000 0.437 333 L N 2.080 123.138 121.223 -0.275 0.000 2.329 333 L HA 0.529 4.868 4.340 -0.001 0.000 0.279 333 L C -1.619 175.159 176.870 -0.154 0.000 1.014 333 L CA -0.822 53.706 54.840 -0.520 0.000 0.814 333 L CB 1.555 43.009 42.059 -1.008 0.000 1.257 333 L HN 0.243 nan 8.230 nan 0.000 0.424 334 L N 5.646 126.845 121.223 -0.039 0.000 2.322 334 L HA 0.673 5.013 4.340 -0.001 0.000 0.281 334 L C -1.623 175.331 176.870 0.139 0.000 1.014 334 L CA -0.147 54.778 54.840 0.142 0.000 0.815 334 L CB 1.413 43.602 42.059 0.217 0.000 1.247 334 L HN 0.604 nan 8.230 nan 0.000 0.421 335 L N 6.427 127.750 121.223 0.167 0.000 2.385 335 L HA 0.583 4.922 4.340 -0.001 0.000 0.273 335 L C -0.910 176.056 176.870 0.160 0.000 0.990 335 L CA -0.491 54.448 54.840 0.165 0.000 0.821 335 L CB 2.028 44.186 42.059 0.164 0.000 1.279 335 L HN 0.572 nan 8.230 nan 0.000 0.412 336 I N 2.028 122.677 120.570 0.130 0.000 2.465 336 I HA 0.609 4.779 4.170 -0.001 0.000 0.291 336 I C -0.028 176.101 176.117 0.020 0.000 1.014 336 I CA -0.080 61.272 61.300 0.087 0.000 1.093 336 I CB 2.303 40.372 38.000 0.114 0.000 1.267 336 I HN 0.568 nan 8.210 nan 0.000 0.431 337 T N 3.548 118.082 114.554 -0.033 0.000 2.645 337 T HA 0.881 5.231 4.350 -0.001 0.000 0.300 337 T C -1.713 172.884 174.700 -0.172 0.000 1.210 337 T CA -0.314 61.727 62.100 -0.098 0.000 1.034 337 T CB 1.778 70.593 68.868 -0.089 0.000 1.537 337 T HN 0.709 nan 8.240 nan 0.000 0.492 338 A N 0.224 122.898 122.820 -0.244 0.000 2.530 338 A HA 0.705 5.025 4.320 -0.001 0.000 0.288 338 A C -0.263 177.080 177.584 -0.401 0.000 1.172 338 A CA -0.006 51.849 52.037 -0.302 0.000 0.733 338 A CB 1.258 20.078 19.000 -0.299 0.000 1.320 338 A HN 0.840 nan 8.150 nan 0.000 0.419 339 D N -1.324 118.829 120.400 -0.411 0.000 2.417 339 D HA 0.248 4.888 4.640 -0.001 0.000 0.207 339 D C 0.306 176.621 176.300 0.025 0.000 1.075 339 D CA 1.235 55.069 54.000 -0.278 0.000 0.851 339 D CB -0.098 40.570 40.800 -0.221 0.000 0.976 339 D HN 0.831 nan 8.370 nan 0.000 0.505 340 H N -3.342 115.719 119.070 -0.016 0.000 2.831 340 H HA 0.538 5.094 4.556 -0.001 0.000 0.263 340 H C -0.440 174.840 175.328 -0.080 0.000 1.457 340 H CA -0.994 55.051 56.048 -0.005 0.000 1.130 340 H CB 0.573 30.301 29.762 -0.057 0.000 1.789 340 H HN 0.026 nan 8.280 nan 0.000 0.511 341 G N -0.920 107.937 108.800 0.094 0.000 2.521 341 G HA2 0.451 4.411 3.960 -0.001 0.000 0.323 341 G HA3 0.451 4.411 3.960 -0.001 0.000 0.323 341 G C -0.921 174.071 174.900 0.154 0.000 1.211 341 G CA -0.659 44.456 45.100 0.024 0.000 0.979 341 G HN 0.756 nan 8.290 nan 0.000 0.490 342 N N 0.196 118.944 118.700 0.079 0.000 2.946 342 N HA 0.062 4.801 4.740 -0.001 0.000 0.213 342 N C -1.696 173.868 175.510 0.089 0.000 1.440 342 N CA -0.551 52.567 53.050 0.114 0.000 0.745 342 N CB 1.200 39.769 38.487 0.137 0.000 1.471 342 N HN 0.418 nan 8.380 nan 0.000 0.569 343 D N 2.499 122.905 120.400 0.010 0.000 2.346 343 D HA 0.164 4.803 4.640 -0.001 0.000 0.260 343 D C -1.440 174.921 176.300 0.102 0.000 1.252 343 D CA -1.614 52.382 54.000 -0.007 0.000 0.895 343 D CB 1.380 42.155 40.800 -0.042 0.000 1.097 343 D HN 0.318 nan 8.370 nan 0.000 0.489 344 P HA -0.039 nan 4.420 nan 0.000 0.245 344 P C 0.847 178.227 177.300 0.133 0.000 1.212 344 P CA 0.600 63.790 63.100 0.149 0.000 0.774 344 P CB 0.016 31.825 31.700 0.181 0.000 0.999 345 T N -5.784 108.848 114.554 0.130 0.000 3.086 345 T HA 0.087 4.437 4.350 -0.001 0.000 0.250 345 T C 0.384 175.173 174.700 0.149 0.000 1.074 345 T CA -0.318 61.844 62.100 0.104 0.000 0.988 345 T CB -0.718 68.172 68.868 0.036 0.000 0.988 345 T HN -0.057 nan 8.240 nan 0.000 0.530 346 Y N 1.570 121.900 120.300 0.049 0.000 2.403 346 Y HA 0.600 5.150 4.550 -0.000 0.000 0.323 346 Y C 0.952 176.874 175.900 0.038 0.000 1.226 346 Y CA -1.217 56.912 58.100 0.048 0.000 1.235 346 Y CB 1.010 39.516 38.460 0.077 0.000 1.248 346 Y HN 0.313 nan 8.280 nan 0.000 0.489 347 A N 2.192 124.871 122.820 -0.234 0.000 2.455 347 A HA 0.429 4.749 4.320 -0.001 0.000 0.244 347 A C 0.776 178.390 177.584 0.050 0.000 1.099 347 A CA 0.586 52.546 52.037 -0.128 0.000 0.786 347 A CB -1.104 17.747 19.000 -0.247 0.000 1.051 347 A HN 1.581 nan 8.150 nan 0.000 0.508 348 G N -0.898 107.923 108.800 0.035 0.000 2.750 348 G HA2 0.116 4.076 3.960 -0.001 0.000 0.228 348 G HA3 0.116 4.076 3.960 -0.001 0.000 0.228 348 G C 0.395 175.362 174.900 0.112 0.000 1.367 348 G CA 0.728 45.869 45.100 0.069 0.000 0.871 348 G HN 2.454 nan 8.290 nan 0.000 0.560 349 T N -3.001 111.632 114.554 0.131 0.000 3.475 349 T HA 0.483 4.833 4.350 -0.001 0.000 0.310 349 T C -0.207 174.656 174.700 0.272 0.000 0.963 349 T CA 0.906 63.118 62.100 0.187 0.000 0.985 349 T CB 0.707 69.674 68.868 0.166 0.000 1.198 349 T HN 0.765 nan 8.240 nan 0.000 0.508 350 D N 0.829 121.350 120.400 0.201 0.000 2.442 350 D HA 0.340 4.979 4.640 -0.001 0.000 0.254 350 D C -0.016 176.371 176.300 0.145 0.000 1.069 350 D CA -0.681 53.427 54.000 0.179 0.000 1.017 350 D CB 1.151 42.002 40.800 0.085 0.000 1.172 350 D HN 0.396 nan 8.370 nan 0.000 0.561 351 H N -0.787 118.282 119.070 -0.002 0.000 2.983 351 H HA 0.273 4.829 4.556 -0.001 0.000 0.361 351 H C 0.022 175.327 175.328 -0.039 0.000 1.145 351 H CA 0.081 56.080 56.048 -0.082 0.000 1.404 351 H CB 0.493 30.072 29.762 -0.304 0.000 1.356 351 H HN 0.256 nan 8.280 nan 0.000 0.612 352 T N -0.170 114.439 114.554 0.091 0.000 2.863 352 T HA 0.319 4.669 4.350 -0.001 0.000 0.285 352 T C -0.061 174.591 174.700 -0.079 0.000 1.009 352 T CA -1.274 60.798 62.100 -0.045 0.000 0.989 352 T CB 1.993 70.747 68.868 -0.189 0.000 1.004 352 T HN 0.421 nan 8.240 nan 0.000 0.455 353 R N 1.853 122.255 120.500 -0.163 0.000 2.309 353 R HA 0.326 4.666 4.340 -0.001 0.000 0.331 353 R C -0.378 175.805 176.300 -0.194 0.000 1.116 353 R CA 0.229 56.160 56.100 -0.282 0.000 0.970 353 R CB -0.578 29.437 30.300 -0.474 0.000 1.024 353 R HN 0.782 nan 8.270 nan 0.000 0.472 354 E N 2.933 123.050 120.200 -0.137 0.000 2.369 354 E HA 0.190 4.540 4.350 -0.001 0.000 0.270 354 E C -0.901 175.674 176.600 -0.042 0.000 0.909 354 E CA -1.126 55.219 56.400 -0.091 0.000 0.775 354 E CB 1.211 30.879 29.700 -0.053 0.000 1.270 354 E HN 0.339 nan 8.360 nan 0.000 0.445 355 Y N 0.372 120.663 120.300 -0.015 0.000 2.511 355 Y HA 0.113 4.663 4.550 -0.001 0.000 0.347 355 Y C 0.625 176.525 175.900 0.000 0.000 1.257 355 Y CA -0.160 57.952 58.100 0.021 0.000 1.469 355 Y CB 0.455 38.900 38.460 -0.025 0.000 1.353 355 Y HN 0.197 nan 8.280 nan 0.000 0.617 356 V N 1.003 121.029 119.914 0.187 0.000 2.628 356 V HA 0.655 4.774 4.120 -0.001 0.000 0.306 356 V C -2.709 173.365 176.094 -0.033 0.000 1.045 356 V CA -2.961 59.336 62.300 -0.006 0.000 0.905 356 V CB 1.640 33.354 31.823 -0.182 0.000 0.997 356 V HN 0.553 nan 8.190 nan 0.000 0.436 357 P HA 0.263 nan 4.420 nan 0.000 0.272 357 P C -1.139 176.116 177.300 -0.075 0.000 1.230 357 P CA -0.240 62.814 63.100 -0.076 0.000 0.788 357 P CB 1.320 32.972 31.700 -0.080 0.000 0.949 358 L N 3.448 124.633 121.223 -0.063 0.000 2.404 358 L HA 0.450 4.790 4.340 -0.001 0.000 0.272 358 L C -1.314 175.545 176.870 -0.018 0.000 0.980 358 L CA -0.829 53.984 54.840 -0.044 0.000 0.836 358 L CB 1.044 43.053 42.059 -0.083 0.000 1.238 358 L HN 0.318 nan 8.230 nan 0.000 0.408 359 L N 4.802 126.046 121.223 0.035 0.000 2.333 359 L HA 0.755 5.095 4.340 -0.001 0.000 0.280 359 L C -0.029 176.933 176.870 0.153 0.000 1.004 359 L CA -0.504 54.388 54.840 0.086 0.000 0.820 359 L CB 1.829 43.943 42.059 0.092 0.000 1.247 359 L HN 0.709 nan 8.230 nan 0.000 0.416 360 A N 3.306 126.261 122.820 0.225 0.000 2.342 360 A HA 0.754 5.073 4.320 -0.001 0.000 0.323 360 A C -1.752 176.148 177.584 0.525 0.000 1.125 360 A CA -0.413 51.825 52.037 0.336 0.000 0.785 360 A CB 1.312 20.536 19.000 0.374 0.000 1.221 360 A HN 0.651 nan 8.150 nan 0.000 0.463 361 Y N 1.430 121.840 120.300 0.184 0.000 2.479 361 Y HA 0.629 5.179 4.550 -0.000 0.000 0.338 361 Y C -0.533 175.005 175.900 -0.604 0.000 1.055 361 Y CA -0.270 57.789 58.100 -0.068 0.000 1.023 361 Y CB 2.004 40.456 38.460 -0.014 0.000 1.287 361 Y HN 0.855 nan 8.280 nan 0.000 0.447 362 S N 5.827 120.159 115.700 -2.281 0.000 2.546 362 S HA 0.491 4.960 4.470 -0.001 0.000 0.274 362 S C -2.607 171.099 174.600 -1.489 0.000 1.121 362 S CA -1.655 55.584 58.200 -1.602 0.000 0.887 362 S CB 2.015 64.535 63.200 -1.134 0.000 1.094 362 S HN 0.509 nan 8.310 nan 0.000 0.474 363 P HA 0.053 nan 4.420 nan 0.000 0.225 363 P C 0.810 178.000 177.300 -0.183 0.000 1.148 363 P CA 0.758 63.663 63.100 -0.326 0.000 0.779 363 P CB 0.164 31.817 31.700 -0.078 0.000 0.780 364 S N -1.739 113.865 115.700 -0.160 0.000 2.562 364 S HA 0.101 4.571 4.470 -0.001 0.000 0.221 364 S C 0.577 175.275 174.600 0.163 0.000 0.975 364 S CA -0.117 58.090 58.200 0.012 0.000 0.918 364 S CB -0.698 62.530 63.200 0.046 0.000 0.772 364 S HN 0.152 nan 8.310 nan 0.000 0.531 365 F N 1.906 121.868 119.950 0.020 0.000 2.607 365 F HA -0.033 4.493 4.527 -0.001 0.000 0.374 365 F C 1.497 177.323 175.800 0.044 0.000 1.104 365 F CA -0.160 57.883 58.000 0.071 0.000 1.296 365 F CB 0.589 39.605 39.000 0.028 0.000 1.085 365 F HN 0.051 nan 8.300 nan 0.000 0.584 366 T N 1.294 115.995 114.554 0.244 0.000 3.054 366 T HA 0.227 4.577 4.350 -0.001 0.000 0.255 366 T C 0.643 175.395 174.700 0.086 0.000 1.035 366 T CA 0.124 62.301 62.100 0.129 0.000 0.941 366 T CB 0.617 69.540 68.868 0.091 0.000 1.026 366 T HN 0.785 nan 8.240 nan 0.000 0.533 367 G N 1.620 110.463 108.800 0.072 0.000 2.949 367 G HA2 0.681 4.640 3.960 -0.001 0.000 0.285 367 G HA3 0.681 4.640 3.960 -0.001 0.000 0.285 367 G C -1.544 173.095 174.900 -0.435 0.000 1.395 367 G CA -0.979 44.098 45.100 -0.038 0.000 0.901 367 G HN 0.361 nan 8.290 nan 0.000 0.519 368 N N -2.874 115.449 118.700 -0.627 0.000 3.355 368 N HA 0.718 5.458 4.740 -0.001 0.000 0.238 368 N C 0.045 175.222 175.510 -0.555 0.000 1.466 368 N CA 0.167 52.621 53.050 -0.994 0.000 0.882 368 N CB 1.110 39.351 38.487 -0.411 0.000 1.406 368 N HN 1.910 nan 8.380 nan 0.000 0.500 369 G N -1.272 107.287 108.800 -0.401 0.000 2.250 369 G HA2 0.213 4.172 3.960 -0.001 0.000 0.196 369 G HA3 0.213 4.172 3.960 -0.001 0.000 0.196 369 G C -1.980 172.911 174.900 -0.015 0.000 1.308 369 G CA -0.189 44.835 45.100 -0.127 0.000 1.207 369 G HN 1.104 nan 8.290 nan 0.000 0.505 370 V N 1.303 121.232 119.914 0.026 0.000 2.555 370 V HA 0.723 4.843 4.120 -0.001 0.000 0.302 370 V C 0.397 176.495 176.094 0.007 0.000 1.038 370 V CA -0.629 61.674 62.300 0.004 0.000 0.887 370 V CB 1.395 33.197 31.823 -0.034 0.000 0.991 370 V HN 0.698 nan 8.190 nan 0.000 0.434 371 L N 4.614 125.807 121.223 -0.050 0.000 2.352 371 L HA 0.555 4.895 4.340 -0.001 0.000 0.269 371 L C -2.328 174.479 176.870 -0.106 0.000 1.034 371 L CA -1.997 52.779 54.840 -0.107 0.000 0.806 371 L CB 1.786 43.705 42.059 -0.233 0.000 1.244 371 L HN 0.392 nan 8.230 nan 0.000 0.447 372 P HA -0.025 nan 4.420 nan 0.000 0.265 372 P C -0.524 176.724 177.300 -0.088 0.000 1.187 372 P CA -0.207 62.853 63.100 -0.067 0.000 0.766 372 P CB 0.334 32.015 31.700 -0.031 0.000 0.820 373 V N 3.125 122.986 119.914 -0.089 0.000 2.617 373 V HA 0.279 4.398 4.120 -0.001 0.000 0.304 373 V C 1.280 177.327 176.094 -0.079 0.000 1.040 373 V CA 1.440 63.676 62.300 -0.107 0.000 1.149 373 V CB 0.032 31.777 31.823 -0.130 0.000 0.914 373 V HN 0.872 nan 8.190 nan 0.000 0.487 374 G N 3.625 112.381 108.800 -0.075 0.000 3.252 374 G HA2 0.646 4.606 3.960 -0.001 0.000 0.181 374 G HA3 0.646 4.606 3.960 -0.001 0.000 0.181 374 G C -1.288 173.491 174.900 -0.202 0.000 1.187 374 G CA -0.588 44.484 45.100 -0.047 0.000 0.886 374 G HN 0.692 nan 8.290 nan 0.000 0.615 375 H N -2.062 117.123 119.070 0.193 0.000 2.747 375 H HA 0.380 4.936 4.556 -0.000 0.000 0.371 375 H C 0.225 175.737 175.328 0.307 0.000 1.161 375 H CA -0.612 55.570 56.048 0.223 0.000 1.167 375 H CB 2.018 31.869 29.762 0.148 0.000 1.732 375 H HN 0.471 nan 8.280 nan 0.000 0.544 376 Y N 0.826 121.258 120.300 0.219 0.000 2.102 376 Y HA -0.340 4.210 4.550 -0.001 0.000 0.280 376 Y C 2.448 178.449 175.900 0.169 0.000 1.178 376 Y CA 0.893 59.093 58.100 0.167 0.000 1.146 376 Y CB -0.083 38.465 38.460 0.146 0.000 0.968 376 Y HN 0.762 nan 8.280 nan 0.000 0.504 377 A N -0.083 122.941 122.820 0.340 0.000 2.172 377 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 377 A C 1.490 179.157 177.584 0.138 0.000 1.154 377 A CA 1.545 53.706 52.037 0.208 0.000 0.701 377 A CB -0.481 18.615 19.000 0.159 0.000 0.789 377 A HN 0.406 nan 8.150 nan 0.000 0.465 378 D N 0.285 120.803 120.400 0.197 0.000 2.218 378 D HA -0.116 4.524 4.640 -0.001 0.000 0.204 378 D C 1.702 177.986 176.300 -0.027 0.000 0.976 378 D CA 0.837 54.922 54.000 0.142 0.000 0.853 378 D CB -0.285 40.734 40.800 0.366 0.000 0.939 378 D HN 0.574 nan 8.370 nan 0.000 0.481 379 I N 1.227 121.853 120.570 0.094 0.000 2.099 379 I HA -0.316 3.854 4.170 -0.001 0.000 0.239 379 I C 2.638 178.661 176.117 -0.157 0.000 1.066 379 I CA 1.468 62.756 61.300 -0.020 0.000 1.324 379 I CB -0.446 37.597 38.000 0.071 0.000 1.037 379 I HN 0.031 nan 8.210 nan 0.000 0.401 380 S N 1.510 117.155 115.700 -0.092 0.000 2.374 380 S HA -0.250 4.220 4.470 -0.001 0.000 0.227 380 S C 2.221 176.724 174.600 -0.163 0.000 1.037 380 S CA 1.248 59.366 58.200 -0.138 0.000 1.024 380 S CB -0.734 62.440 63.200 -0.045 0.000 0.861 380 S HN 0.429 nan 8.310 nan 0.000 0.456 381 A N 1.339 124.077 122.820 -0.137 0.000 1.969 381 A HA 0.017 4.336 4.320 -0.001 0.000 0.218 381 A C 2.421 179.872 177.584 -0.221 0.000 1.169 381 A CA 1.945 53.897 52.037 -0.142 0.000 0.635 381 A CB -1.558 17.384 19.000 -0.097 0.000 0.810 381 A HN 0.609 nan 8.150 nan 0.000 0.445 382 T N 0.300 114.636 114.554 -0.364 0.000 2.746 382 T HA -0.083 4.267 4.350 -0.001 0.000 0.267 382 T C 1.776 176.291 174.700 -0.308 0.000 1.039 382 T CA 1.553 63.375 62.100 -0.465 0.000 1.142 382 T CB -0.370 67.947 68.868 -0.917 0.000 0.866 382 T HN 0.431 nan 8.240 nan 0.000 0.444 383 I N 1.230 121.629 120.570 -0.285 0.000 2.252 383 I HA -0.143 4.027 4.170 -0.001 0.000 0.245 383 I C 2.856 178.907 176.117 -0.110 0.000 1.102 383 I CA 0.955 62.117 61.300 -0.231 0.000 1.385 383 I CB -0.428 37.328 38.000 -0.406 0.000 1.064 383 I HN 0.184 nan 8.210 nan 0.000 0.414 384 A N 0.471 123.215 122.820 -0.127 0.000 1.858 384 A HA -0.301 4.019 4.320 -0.001 0.000 0.216 384 A C 2.083 179.635 177.584 -0.053 0.000 1.190 384 A CA 2.246 54.246 52.037 -0.062 0.000 0.617 384 A CB -0.770 18.182 19.000 -0.079 0.000 0.827 384 A HN 0.425 nan 8.150 nan 0.000 0.443 385 D N -0.054 120.284 120.400 -0.103 0.000 2.106 385 D HA -0.226 4.414 4.640 -0.001 0.000 0.191 385 D C 1.769 177.996 176.300 -0.121 0.000 0.997 385 D CA 1.847 55.785 54.000 -0.103 0.000 0.834 385 D CB -0.505 40.219 40.800 -0.127 0.000 0.956 385 D HN 0.485 nan 8.370 nan 0.000 0.448 386 N N -1.162 117.422 118.700 -0.194 0.000 2.069 386 N HA -0.158 4.582 4.740 -0.001 0.000 0.191 386 N C 1.406 176.691 175.510 -0.375 0.000 1.031 386 N CA 1.283 54.136 53.050 -0.329 0.000 0.852 386 N CB -0.369 37.821 38.487 -0.495 0.000 1.018 386 N HN 0.192 nan 8.380 nan 0.000 0.423 387 F N -0.822 119.100 119.950 -0.046 0.000 2.693 387 F HA 0.324 4.850 4.527 -0.001 0.000 0.303 387 F C 1.530 177.308 175.800 -0.036 0.000 1.097 387 F CA 0.037 58.017 58.000 -0.033 0.000 1.330 387 F CB 0.352 39.328 39.000 -0.039 0.000 1.067 387 F HN 0.116 nan 8.300 nan 0.000 0.565 388 G N 1.671 110.515 108.800 0.074 0.000 2.221 388 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.265 388 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.265 388 G C -0.071 174.851 174.900 0.037 0.000 1.041 388 G CA 0.297 45.418 45.100 0.036 0.000 0.807 388 G HN 0.439 nan 8.290 nan 0.000 0.502 389 V N -3.966 115.971 119.914 0.037 0.000 3.103 389 V HA 0.862 4.981 4.120 -0.001 0.000 0.318 389 V C 0.292 176.380 176.094 -0.011 0.000 1.114 389 V CA -1.495 60.812 62.300 0.011 0.000 1.020 389 V CB 1.831 33.658 31.823 0.007 0.000 1.085 389 V HN 0.037 nan 8.190 nan 0.000 0.446 390 D N 1.862 122.251 120.400 -0.018 0.000 2.357 390 D HA 0.365 5.005 4.640 -0.001 0.000 0.242 390 D C 0.652 176.932 176.300 -0.033 0.000 1.153 390 D CA 0.387 54.373 54.000 -0.023 0.000 0.918 390 D CB 1.305 42.093 40.800 -0.020 0.000 1.181 390 D HN 1.025 nan 8.370 nan 0.000 0.435 391 T N -1.853 112.681 114.554 -0.032 0.000 2.788 391 T HA 0.594 4.943 4.350 -0.001 0.000 0.287 391 T C 0.612 175.296 174.700 -0.027 0.000 1.007 391 T CA -0.643 61.436 62.100 -0.035 0.000 1.005 391 T CB 1.272 70.122 68.868 -0.029 0.000 1.012 391 T HN 0.333 nan 8.240 nan 0.000 0.530 392 A N 0.825 123.631 122.820 -0.023 0.000 3.909 392 A HA 0.508 4.828 4.320 -0.001 0.000 0.180 392 A C 2.093 179.675 177.584 -0.003 0.000 1.812 392 A CA -0.248 51.777 52.037 -0.020 0.000 1.557 392 A CB -0.497 18.489 19.000 -0.023 0.000 1.216 392 A HN 0.871 nan 8.150 nan 0.000 0.386 393 M N -0.637 118.969 119.600 0.011 0.000 2.299 393 M HA 0.214 4.694 4.480 -0.001 0.000 0.264 393 M C 0.275 176.593 176.300 0.031 0.000 1.095 393 M CA 1.131 56.450 55.300 0.032 0.000 1.165 393 M CB -0.107 32.530 32.600 0.062 0.000 1.349 393 M HN 0.626 nan 8.290 nan 0.000 0.446 394 I N -3.288 117.303 120.570 0.035 0.000 3.191 394 I HA 0.927 5.096 4.170 -0.001 0.000 0.313 394 I C -0.354 175.782 176.117 0.032 0.000 1.193 394 I CA -1.043 60.274 61.300 0.028 0.000 0.968 394 I CB 2.019 40.038 38.000 0.031 0.000 1.262 394 I HN 0.201 nan 8.210 nan 0.000 0.456 395 G N 1.642 110.457 108.800 0.025 0.000 2.525 395 G HA2 0.125 4.085 3.960 -0.001 0.000 0.685 395 G HA3 0.125 4.085 3.960 -0.001 0.000 0.685 395 G C -1.673 173.241 174.900 0.023 0.000 1.285 395 G CA -0.926 44.201 45.100 0.045 0.000 0.849 395 G HN 0.895 nan 8.290 nan 0.000 0.653 396 E N 0.147 120.374 120.200 0.044 0.000 2.246 396 E HA 0.529 4.879 4.350 -0.001 0.000 0.266 396 E C -0.037 176.560 176.600 -0.005 0.000 0.880 396 E CA -0.766 55.649 56.400 0.026 0.000 0.762 396 E CB 2.107 31.844 29.700 0.062 0.000 1.180 396 E HN 0.608 nan 8.360 nan 0.000 0.416 397 S N 2.066 117.720 115.700 -0.076 0.000 2.552 397 S HA 0.039 4.508 4.470 -0.001 0.000 0.289 397 S C 0.287 174.835 174.600 -0.088 0.000 1.304 397 S CA -0.156 57.930 58.200 -0.189 0.000 1.063 397 S CB 0.070 63.174 63.200 -0.159 0.000 0.848 397 S HN 0.545 nan 8.310 nan 0.000 0.499 398 F N 3.660 123.593 119.950 -0.027 0.000 2.647 398 F HA 0.387 4.914 4.527 -0.000 0.000 0.300 398 F C 1.014 176.770 175.800 -0.074 0.000 1.106 398 F CA -0.736 57.233 58.000 -0.053 0.000 1.313 398 F CB -0.185 38.781 39.000 -0.057 0.000 1.007 398 F HN 0.491 nan 8.300 nan 0.000 0.536 399 L N 1.336 122.513 121.223 -0.077 0.000 2.127 399 L HA -0.149 4.191 4.340 -0.001 0.000 0.211 399 L C 1.619 178.495 176.870 0.011 0.000 1.089 399 L CA 1.861 56.692 54.840 -0.015 0.000 0.757 399 L CB -0.740 41.279 42.059 -0.067 0.000 0.899 399 L HN 0.079 nan 8.230 nan 0.000 0.434 400 D N -0.430 119.961 120.400 -0.015 0.000 2.182 400 D HA -0.158 4.482 4.640 -0.001 0.000 0.201 400 D C 1.957 178.216 176.300 -0.068 0.000 0.986 400 D CA 0.928 54.907 54.000 -0.034 0.000 0.847 400 D CB -0.011 40.773 40.800 -0.028 0.000 0.942 400 D HN 0.331 nan 8.370 nan 0.000 0.467 401 K N -0.013 120.332 120.400 -0.090 0.000 2.366 401 K HA 0.083 4.402 4.320 -0.001 0.000 0.198 401 K C 2.004 178.290 176.600 -0.523 0.000 1.044 401 K CA 0.207 56.344 56.287 -0.251 0.000 0.973 401 K CB 0.217 32.564 32.500 -0.254 0.000 0.767 401 K HN 0.289 nan 8.250 nan 0.000 0.475 402 L N 0.020 121.056 121.223 -0.312 0.000 2.416 402 L HA 0.221 4.561 4.340 -0.001 0.000 0.216 402 L C 1.146 178.039 176.870 0.039 0.000 1.098 402 L CA 0.383 55.055 54.840 -0.279 0.000 0.840 402 L CB 0.045 42.197 42.059 0.154 0.000 0.981 402 L HN -0.028 nan 8.230 nan 0.000 0.462 403 I N 0.000 120.581 120.570 0.018 0.000 2.984 403 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 403 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 403 I CB 0.000 37.942 38.000 -0.096 0.000 1.214 403 I HN 0.000 nan 8.210 nan 0.000 0.494