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 1h9n_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELNLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.270 175.328 -0.097 0.000 0.993 4 H CA 0.000 56.000 56.048 -0.080 0.000 1.023 4 H CB 0.000 29.651 29.762 -0.184 0.000 1.292 5 W N 4.257 125.237 121.300 -0.534 0.000 2.079 5 W HA 0.602 5.267 4.660 0.009 0.000 0.354 5 W C -0.398 175.969 176.519 -0.253 0.000 1.302 5 W CA 0.287 57.424 57.345 -0.346 0.000 1.281 5 W CB -0.080 29.013 29.460 -0.611 0.000 1.165 5 W HN 0.830 nan 8.180 nan 0.000 0.603 6 G N 0.618 109.477 108.800 0.099 0.000 2.604 6 G HA2 0.357 4.299 3.960 -0.029 0.000 0.242 6 G HA3 0.357 4.299 3.960 -0.029 0.000 0.242 6 G C -1.828 172.983 174.900 -0.147 0.000 1.208 6 G CA -0.700 44.290 45.100 -0.183 0.000 0.912 6 G HN 0.464 nan 8.290 nan 0.000 0.502 7 Y N 0.849 121.128 120.300 -0.035 0.000 2.707 7 Y HA 0.483 5.008 4.550 -0.042 0.000 0.249 7 Y C 1.434 177.266 175.900 -0.114 0.000 1.166 7 Y CA -0.204 57.876 58.100 -0.033 0.000 1.184 7 Y CB 1.038 39.482 38.460 -0.027 0.000 1.240 7 Y HN 0.671 nan 8.280 nan 0.000 0.547 8 G N 0.012 108.801 108.800 -0.018 0.000 2.557 8 G HA2 0.112 4.055 3.960 -0.029 0.000 0.292 8 G HA3 0.112 4.055 3.960 -0.029 0.000 0.292 8 G C 0.937 175.818 174.900 -0.033 0.000 1.237 8 G CA -0.345 44.744 45.100 -0.019 0.000 0.978 8 G HN -0.047 nan 8.290 nan 0.000 0.498 9 K N -0.748 119.622 120.400 -0.051 0.000 2.103 9 K HA -0.105 4.197 4.320 -0.029 0.000 0.207 9 K C 1.918 178.343 176.600 -0.293 0.000 1.048 9 K CA 1.427 57.614 56.287 -0.166 0.000 0.930 9 K CB -0.171 32.187 32.500 -0.236 0.000 0.716 9 K HN 0.637 nan 8.250 nan 0.000 0.444 10 H N -0.911 118.093 119.070 -0.109 0.000 2.575 10 H HA 0.060 4.598 4.556 -0.031 0.000 0.267 10 H C 0.606 175.550 175.328 -0.640 0.000 0.966 10 H CA 0.665 56.519 56.048 -0.323 0.000 1.165 10 H CB 0.316 29.968 29.762 -0.184 0.000 1.433 10 H HN 0.276 nan 8.280 nan 0.000 0.544 11 N N -0.404 118.154 118.700 -0.238 0.000 2.240 11 N HA 0.110 4.832 4.740 -0.029 0.000 0.240 11 N C 0.622 176.213 175.510 0.135 0.000 1.277 11 N CA 0.130 53.120 53.050 -0.099 0.000 0.873 11 N CB -0.013 38.465 38.487 -0.016 0.000 1.222 11 N HN 0.142 nan 8.380 nan 0.000 0.507 12 G N 1.307 110.153 108.800 0.078 0.000 2.653 12 G HA2 0.292 4.234 3.960 -0.029 0.000 0.265 12 G HA3 0.292 4.234 3.960 -0.029 0.000 0.265 12 G C -1.473 173.128 174.900 -0.497 0.000 1.237 12 G CA -1.119 43.953 45.100 -0.048 0.000 0.946 12 G HN -0.070 nan 8.290 nan 0.000 0.522 13 P HA -0.181 nan 4.420 nan 0.000 0.218 13 P C 1.763 178.546 177.300 -0.863 0.000 1.152 13 P CA 1.705 63.701 63.100 -1.840 0.000 0.857 13 P CB 0.160 31.140 31.700 -1.200 0.000 0.787 14 E N -1.506 118.419 120.200 -0.457 0.000 2.409 14 E HA -0.204 4.128 4.350 -0.029 0.000 0.198 14 E C 1.324 177.819 176.600 -0.176 0.000 1.024 14 E CA 1.330 57.562 56.400 -0.280 0.000 0.861 14 E CB -1.161 28.364 29.700 -0.291 0.000 0.788 14 E HN 0.495 nan 8.360 nan 0.000 0.521 15 H N -1.401 117.636 119.070 -0.054 0.000 2.639 15 H HA 0.053 4.592 4.556 -0.027 0.000 0.267 15 H C 1.158 176.560 175.328 0.124 0.000 0.958 15 H CA 0.191 56.270 56.048 0.051 0.000 1.221 15 H CB 0.003 29.804 29.762 0.064 0.000 1.446 15 H HN 0.170 nan 8.280 nan 0.000 0.512 16 W N 2.079 123.449 121.300 0.116 0.000 2.308 16 W HA -0.197 4.446 4.660 -0.028 0.000 0.301 16 W C 2.495 179.065 176.519 0.084 0.000 1.220 16 W CA 1.574 58.973 57.345 0.090 0.000 1.240 16 W CB -1.381 28.073 29.460 -0.010 0.000 1.142 16 W HN 0.584 nan 8.180 nan 0.000 0.521 17 H N -0.741 118.484 119.070 0.259 0.000 2.460 17 H HA -0.088 4.450 4.556 -0.029 0.000 0.297 17 H C 1.846 177.226 175.328 0.087 0.000 1.103 17 H CA 1.989 58.126 56.048 0.149 0.000 1.292 17 H CB -0.732 29.071 29.762 0.068 0.000 1.376 17 H HN 0.067 nan 8.280 nan 0.000 0.531 18 K N 0.060 120.128 120.400 -0.554 0.000 2.097 18 K HA -0.114 4.189 4.320 -0.029 0.000 0.206 18 K C 1.249 177.716 176.600 -0.221 0.000 1.049 18 K CA 1.557 57.627 56.287 -0.362 0.000 0.933 18 K CB 0.136 32.448 32.500 -0.314 0.000 0.717 18 K HN 0.483 nan 8.250 nan 0.000 0.442 19 D N -0.932 119.318 120.400 -0.251 0.000 2.355 19 D HA 0.038 4.661 4.640 -0.029 0.000 0.206 19 D C -0.344 175.401 176.300 -0.925 0.000 1.010 19 D CA 0.633 54.295 54.000 -0.562 0.000 0.875 19 D CB 0.515 40.907 40.800 -0.680 0.000 0.966 19 D HN 0.030 nan 8.370 nan 0.000 0.512 20 F N 0.204 120.122 119.950 -0.053 0.000 2.691 20 F HA 0.306 4.815 4.527 -0.030 0.000 0.371 20 F C -1.914 173.895 175.800 0.014 0.000 1.159 20 F CA -1.990 55.981 58.000 -0.048 0.000 1.174 20 F CB 1.883 40.813 39.000 -0.117 0.000 1.419 20 F HN -0.258 nan 8.300 nan 0.000 0.514 21 P HA -0.187 nan 4.420 nan 0.000 0.218 21 P C 1.970 179.341 177.300 0.118 0.000 1.146 21 P CA 1.253 64.416 63.100 0.105 0.000 0.813 21 P CB 0.386 32.116 31.700 0.049 0.000 0.778 22 I N -1.193 119.450 120.570 0.122 0.000 3.083 22 I HA -0.174 3.979 4.170 -0.029 0.000 0.273 22 I C 1.724 177.906 176.117 0.108 0.000 1.297 22 I CA 0.453 61.812 61.300 0.099 0.000 1.452 22 I CB -0.142 37.907 38.000 0.082 0.000 1.078 22 I HN -0.090 nan 8.210 nan 0.000 0.484 23 A N 0.421 123.333 122.820 0.153 0.000 2.076 23 A HA -0.192 4.110 4.320 -0.029 0.000 0.220 23 A C 2.017 179.661 177.584 0.100 0.000 1.160 23 A CA 1.327 53.459 52.037 0.158 0.000 0.653 23 A CB -0.290 18.862 19.000 0.253 0.000 0.801 23 A HN 0.445 nan 8.150 nan 0.000 0.455 24 K N -0.147 120.302 120.400 0.081 0.000 2.437 24 K HA 0.209 4.512 4.320 -0.029 0.000 0.205 24 K C 0.971 177.591 176.600 0.033 0.000 1.026 24 K CA 0.091 56.397 56.287 0.032 0.000 1.153 24 K CB 0.488 32.992 32.500 0.007 0.000 0.863 24 K HN 0.406 nan 8.250 nan 0.000 0.502 25 G N 0.963 109.793 108.800 0.049 0.000 2.631 25 G HA2 -0.056 3.887 3.960 -0.029 0.000 0.271 25 G HA3 -0.056 3.887 3.960 -0.029 0.000 0.271 25 G C 0.604 175.531 174.900 0.044 0.000 1.302 25 G CA -0.324 44.804 45.100 0.047 0.000 1.002 25 G HN 0.076 nan 8.290 nan 0.000 0.519 26 E N -0.419 119.810 120.200 0.048 0.000 2.285 26 E HA -0.045 4.288 4.350 -0.029 0.000 0.194 26 E C 1.360 178.003 176.600 0.072 0.000 0.997 26 E CA 0.541 56.971 56.400 0.050 0.000 0.845 26 E CB 0.156 29.884 29.700 0.045 0.000 0.782 26 E HN 0.644 nan 8.360 nan 0.000 0.491 27 R N 0.673 121.228 120.500 0.092 0.000 2.782 27 R HA 0.286 4.608 4.340 -0.029 0.000 0.293 27 R C -0.146 176.256 176.300 0.169 0.000 1.333 27 R CA -0.409 55.774 56.100 0.140 0.000 1.479 27 R CB 0.419 30.810 30.300 0.151 0.000 1.306 27 R HN -0.230 nan 8.270 nan 0.000 0.654 28 Q N 0.932 120.813 119.800 0.135 0.000 2.259 28 Q HA 0.396 4.718 4.340 -0.029 0.000 0.246 28 Q C -0.424 175.666 176.000 0.151 0.000 0.920 28 Q CA -0.134 55.749 55.803 0.133 0.000 0.895 28 Q CB 2.151 30.938 28.738 0.082 0.000 1.220 28 Q HN 0.367 nan 8.270 nan 0.000 0.439 29 S N 2.281 118.075 115.700 0.156 0.000 2.600 29 S HA 0.662 5.115 4.470 -0.029 0.000 0.300 29 S C -2.316 172.256 174.600 -0.047 0.000 1.087 29 S CA -1.138 57.101 58.200 0.065 0.000 0.965 29 S CB 1.981 65.263 63.200 0.136 0.000 1.089 29 S HN 0.456 nan 8.310 nan 0.000 0.496 30 P HA 0.485 nan 4.420 nan 0.000 0.282 30 P C -0.952 176.114 177.300 -0.391 0.000 1.287 30 P CA -0.407 62.310 63.100 -0.639 0.000 0.792 30 P CB 0.602 31.754 31.700 -0.914 0.000 1.163 31 V N -4.268 115.380 119.914 -0.443 0.000 3.160 31 V HA 0.577 4.680 4.120 -0.029 0.000 0.310 31 V C -0.937 175.019 176.094 -0.230 0.000 1.181 31 V CA -1.080 61.032 62.300 -0.315 0.000 1.047 31 V CB 1.506 33.047 31.823 -0.470 0.000 1.068 31 V HN 0.447 nan 8.190 nan 0.000 0.441 32 D N 0.696 120.980 120.400 -0.194 0.000 2.225 32 D HA 0.482 5.104 4.640 -0.029 0.000 0.248 32 D C -0.435 175.740 176.300 -0.208 0.000 1.096 32 D CA -0.250 53.656 54.000 -0.157 0.000 0.863 32 D CB 1.056 41.778 40.800 -0.130 0.000 1.156 32 D HN 0.655 nan 8.370 nan 0.000 0.450 33 I N 3.318 123.743 120.570 -0.242 0.000 2.291 33 I HA 0.130 4.283 4.170 -0.029 0.000 0.292 33 I C -0.026 175.878 176.117 -0.355 0.000 1.064 33 I CA -0.556 60.510 61.300 -0.389 0.000 1.269 33 I CB 0.948 38.540 38.000 -0.680 0.000 1.418 33 I HN 0.362 nan 8.210 nan 0.000 0.485 34 D N 5.290 125.538 120.400 -0.254 0.000 2.422 34 D HA 0.022 4.645 4.640 -0.029 0.000 0.227 34 D C 1.535 177.730 176.300 -0.175 0.000 1.190 34 D CA -0.279 53.623 54.000 -0.164 0.000 0.905 34 D CB 1.056 41.807 40.800 -0.081 0.000 1.034 34 D HN 0.665 nan 8.370 nan 0.000 0.507 35 T N 1.229 115.648 114.554 -0.224 0.000 2.869 35 T HA -0.232 4.100 4.350 -0.029 0.000 0.270 35 T C 1.369 175.954 174.700 -0.192 0.000 1.082 35 T CA 1.156 63.155 62.100 -0.168 0.000 1.123 35 T CB -0.281 68.512 68.868 -0.126 0.000 0.856 35 T HN 0.471 nan 8.240 nan 0.000 0.499 36 H N 1.141 120.227 119.070 0.026 0.000 2.525 36 H HA 0.143 4.682 4.556 -0.029 0.000 0.275 36 H C 2.527 177.863 175.328 0.014 0.000 0.984 36 H CA 1.683 57.747 56.048 0.025 0.000 1.264 36 H CB -0.055 29.716 29.762 0.014 0.000 1.432 36 H HN 0.701 nan 8.280 nan 0.000 0.549 37 T N -2.052 112.552 114.554 0.084 0.000 3.069 37 T HA 0.441 4.773 4.350 -0.029 0.000 0.252 37 T C 0.989 175.707 174.700 0.030 0.000 1.053 37 T CA -0.031 62.099 62.100 0.049 0.000 0.964 37 T CB 0.012 68.897 68.868 0.027 0.000 1.005 37 T HN 0.243 nan 8.240 nan 0.000 0.532 38 A N 1.978 124.813 122.820 0.025 0.000 2.450 38 A HA 0.518 4.820 4.320 -0.029 0.000 0.255 38 A C 0.411 178.030 177.584 0.058 0.000 1.096 38 A CA -0.458 51.607 52.037 0.046 0.000 0.778 38 A CB 0.282 19.333 19.000 0.086 0.000 1.031 38 A HN 0.173 nan 8.150 nan 0.000 0.494 39 K N 2.284 122.716 120.400 0.053 0.000 2.248 39 K HA 0.165 4.467 4.320 -0.029 0.000 0.281 39 K C -1.007 175.605 176.600 0.020 0.000 1.054 39 K CA -0.347 55.964 56.287 0.041 0.000 0.903 39 K CB 0.510 33.025 32.500 0.025 0.000 1.077 39 K HN 0.653 nan 8.250 nan 0.000 0.474 40 Y N 3.354 123.604 120.300 -0.085 0.000 2.544 40 Y HA 0.054 4.587 4.550 -0.029 0.000 0.330 40 Y C -0.249 175.603 175.900 -0.080 0.000 1.136 40 Y CA -0.226 57.791 58.100 -0.138 0.000 1.417 40 Y CB 0.480 38.855 38.460 -0.141 0.000 1.229 40 Y HN 0.458 nan 8.280 nan 0.000 0.532 41 D N 9.426 129.371 120.400 -0.757 0.000 2.461 41 D HA 0.250 4.873 4.640 -0.029 0.000 0.240 41 D C -1.948 173.863 176.300 -0.815 0.000 1.094 41 D CA -2.542 51.102 54.000 -0.593 0.000 0.868 41 D CB 1.612 42.254 40.800 -0.263 0.000 1.062 41 D HN 0.409 nan 8.370 nan 0.000 0.530 42 P HA -0.144 nan 4.420 nan 0.000 0.222 42 P C 0.994 178.177 177.300 -0.195 0.000 1.147 42 P CA 0.698 63.537 63.100 -0.436 0.000 0.790 42 P CB 0.210 31.835 31.700 -0.124 0.000 0.780 43 S N -1.172 114.427 115.700 -0.168 0.000 2.561 43 S HA 0.031 4.483 4.470 -0.029 0.000 0.225 43 S C 1.021 175.585 174.600 -0.060 0.000 0.977 43 S CA -0.200 57.950 58.200 -0.082 0.000 0.926 43 S CB -1.087 62.078 63.200 -0.058 0.000 0.769 43 S HN 0.062 nan 8.310 nan 0.000 0.533 44 L N 2.370 123.539 121.223 -0.091 0.000 2.410 44 L HA 0.251 4.574 4.340 -0.029 0.000 0.273 44 L C 0.472 177.356 176.870 0.022 0.000 1.144 44 L CA -0.115 54.716 54.840 -0.015 0.000 0.863 44 L CB 0.567 42.605 42.059 -0.035 0.000 1.140 44 L HN 0.192 nan 8.230 nan 0.000 0.463 45 K N 4.099 124.538 120.400 0.066 0.000 2.090 45 K HA 0.393 4.695 4.320 -0.029 0.000 0.250 45 K C -2.286 174.385 176.600 0.117 0.000 1.004 45 K CA -1.650 54.673 56.287 0.061 0.000 0.919 45 K CB 0.385 32.905 32.500 0.033 0.000 1.045 45 K HN 0.288 nan 8.250 nan 0.000 0.471 46 P HA 0.071 nan 4.420 nan 0.000 0.272 46 P C -0.555 176.781 177.300 0.060 0.000 1.223 46 P CA -0.214 62.947 63.100 0.101 0.000 0.784 46 P CB 0.495 32.219 31.700 0.041 0.000 0.923 47 L N 1.172 122.424 121.223 0.049 0.000 2.439 47 L HA 0.211 4.534 4.340 -0.029 0.000 0.269 47 L C 0.745 177.550 176.870 -0.109 0.000 1.179 47 L CA 0.393 55.173 54.840 -0.101 0.000 0.828 47 L CB 0.577 42.532 42.059 -0.173 0.000 1.106 47 L HN 0.353 nan 8.230 nan 0.000 0.467 48 S N 2.201 117.811 115.700 -0.149 0.000 2.667 48 S HA 0.458 4.910 4.470 -0.029 0.000 0.304 48 S C -0.759 173.718 174.600 -0.204 0.000 1.135 48 S CA -0.591 57.525 58.200 -0.140 0.000 1.125 48 S CB 0.752 63.892 63.200 -0.100 0.000 0.996 48 S HN 0.264 nan 8.310 nan 0.000 0.474 49 V N 4.806 124.565 119.914 -0.259 0.000 2.347 49 V HA 0.474 4.576 4.120 -0.029 0.000 0.280 49 V C -0.124 175.747 176.094 -0.373 0.000 1.021 49 V CA -0.529 61.510 62.300 -0.435 0.000 0.847 49 V CB 1.486 32.954 31.823 -0.592 0.000 0.990 49 V HN 0.828 nan 8.190 nan 0.000 0.444 50 S N 5.184 120.718 115.700 -0.276 0.000 2.516 50 S HA 0.459 4.912 4.470 -0.029 0.000 0.268 50 S C -0.381 174.281 174.600 0.103 0.000 1.251 50 S CA -0.377 57.768 58.200 -0.091 0.000 1.153 50 S CB 0.185 63.366 63.200 -0.032 0.000 1.009 50 S HN 0.651 nan 8.310 nan 0.000 0.479 51 Y N 1.607 121.885 120.300 -0.037 0.000 2.584 51 Y HA 0.139 4.673 4.550 -0.027 0.000 0.254 51 Y C 1.701 177.588 175.900 -0.021 0.000 1.177 51 Y CA -1.589 56.487 58.100 -0.040 0.000 1.216 51 Y CB -0.291 38.137 38.460 -0.054 0.000 1.172 51 Y HN 0.579 nan 8.280 nan 0.000 0.529 52 D N -0.758 119.715 120.400 0.121 0.000 2.219 52 D HA -0.149 4.474 4.640 -0.029 0.000 0.205 52 D C 0.759 177.096 176.300 0.061 0.000 0.970 52 D CA 0.977 55.018 54.000 0.068 0.000 0.851 52 D CB 0.129 40.949 40.800 0.034 0.000 0.943 52 D HN 0.234 nan 8.370 nan 0.000 0.488 53 Q N 0.408 120.249 119.800 0.069 0.000 2.204 53 Q HA 0.363 4.685 4.340 -0.029 0.000 0.209 53 Q C 0.101 176.148 176.000 0.078 0.000 0.861 53 Q CA -0.290 55.549 55.803 0.060 0.000 0.971 53 Q CB 0.796 29.562 28.738 0.047 0.000 1.095 53 Q HN 0.314 nan 8.270 nan 0.000 0.486 54 A N 1.024 123.899 122.820 0.091 0.000 2.511 54 A HA 0.275 4.578 4.320 -0.029 0.000 0.242 54 A C 0.061 177.775 177.584 0.218 0.000 1.069 54 A CA 0.456 52.571 52.037 0.130 0.000 0.763 54 A CB 0.238 19.272 19.000 0.056 0.000 1.001 54 A HN 0.087 nan 8.150 nan 0.000 0.498 55 T N 2.720 117.450 114.554 0.293 0.000 2.912 55 T HA 0.430 4.763 4.350 -0.029 0.000 0.326 55 T C 0.250 175.046 174.700 0.161 0.000 1.080 55 T CA -0.119 62.096 62.100 0.192 0.000 1.000 55 T CB 0.416 69.354 68.868 0.117 0.000 1.008 55 T HN 0.900 nan 8.240 nan 0.000 0.473 56 S N 3.272 118.943 115.700 -0.048 0.000 2.580 56 S HA 0.519 4.971 4.470 -0.029 0.000 0.274 56 S C 0.874 175.340 174.600 -0.223 0.000 1.329 56 S CA -0.824 57.073 58.200 -0.505 0.000 1.036 56 S CB 0.949 63.846 63.200 -0.504 0.000 0.919 56 S HN 0.573 nan 8.310 nan 0.000 0.515 57 L N 0.821 121.911 121.223 -0.221 0.000 2.586 57 L HA 0.409 4.732 4.340 -0.029 0.000 0.204 57 L C 0.965 177.806 176.870 -0.048 0.000 1.053 57 L CA -0.089 54.695 54.840 -0.094 0.000 0.856 57 L CB 0.010 42.032 42.059 -0.063 0.000 1.192 57 L HN 0.888 nan 8.230 nan 0.000 0.484 58 R N -0.539 119.921 120.500 -0.066 0.000 2.741 58 R HA 0.559 4.881 4.340 -0.029 0.000 0.274 58 R C -1.576 174.660 176.300 -0.106 0.000 1.029 58 R CA -0.747 55.342 56.100 -0.017 0.000 0.880 58 R CB 1.798 32.076 30.300 -0.036 0.000 1.264 58 R HN -0.050 nan 8.270 nan 0.000 0.465 59 I N 1.514 121.991 120.570 -0.154 0.000 2.509 59 I HA 0.601 4.754 4.170 -0.029 0.000 0.293 59 I C -1.703 174.307 176.117 -0.179 0.000 1.020 59 I CA -1.450 59.681 61.300 -0.280 0.000 1.088 59 I CB 1.973 39.623 38.000 -0.584 0.000 1.267 59 I HN 0.689 nan 8.210 nan 0.000 0.430 60 L N 7.608 128.753 121.223 -0.130 0.000 2.431 60 L HA 0.543 4.866 4.340 -0.029 0.000 0.266 60 L C -1.482 175.362 176.870 -0.043 0.000 0.978 60 L CA -0.349 54.438 54.840 -0.089 0.000 0.822 60 L CB 1.845 43.854 42.059 -0.084 0.000 1.310 60 L HN 0.617 nan 8.230 nan 0.000 0.409 61 N N 2.499 121.172 118.700 -0.044 0.000 2.439 61 N HA 0.193 4.916 4.740 -0.029 0.000 0.249 61 N C -0.286 175.188 175.510 -0.059 0.000 1.003 61 N CA -0.260 52.783 53.050 -0.012 0.000 0.942 61 N CB 0.787 39.265 38.487 -0.016 0.000 1.115 61 N HN 0.806 nan 8.380 nan 0.000 0.505 62 N N 2.963 121.588 118.700 -0.124 0.000 2.268 62 N HA 0.177 4.899 4.740 -0.029 0.000 0.204 62 N C 1.048 176.434 175.510 -0.208 0.000 1.124 62 N CA 0.291 53.219 53.050 -0.203 0.000 0.838 62 N CB 0.217 38.517 38.487 -0.311 0.000 0.994 62 N HN 0.650 nan 8.380 nan 0.000 0.489 63 G N 0.491 109.243 108.800 -0.079 0.000 2.213 63 G HA2 -0.317 3.626 3.960 -0.029 0.000 0.236 63 G HA3 -0.317 3.626 3.960 -0.029 0.000 0.236 63 G C 0.657 175.736 174.900 0.298 0.000 0.991 63 G CA 0.485 45.630 45.100 0.075 0.000 0.629 63 G HN 0.712 nan 8.290 nan 0.000 0.517 64 H N -1.115 118.105 119.070 0.249 0.000 3.622 64 H HA 0.718 5.269 4.556 -0.008 0.000 0.259 64 H C 0.741 176.243 175.328 0.290 0.000 1.145 64 H CA 0.932 57.233 56.048 0.421 0.000 1.178 64 H CB 0.321 30.320 29.762 0.395 0.000 1.542 64 H HN 1.511 nan 8.280 nan 0.000 0.586 65 A N 1.109 123.967 122.820 0.064 0.000 2.438 65 A HA 0.474 4.777 4.320 -0.029 0.000 0.301 65 A C -2.039 175.607 177.584 0.104 0.000 1.101 65 A CA -0.640 51.443 52.037 0.077 0.000 0.621 65 A CB 0.374 19.368 19.000 -0.010 0.000 1.350 65 A HN 0.235 nan 8.150 nan 0.000 0.496 66 F N 0.131 120.140 119.950 0.099 0.000 2.520 66 F HA 0.770 5.268 4.527 -0.049 0.000 0.322 66 F C -0.543 175.235 175.800 -0.037 0.000 1.103 66 F CA -0.860 57.116 58.000 -0.040 0.000 0.926 66 F CB 1.348 40.276 39.000 -0.120 0.000 1.154 66 F HN 0.501 nan 8.300 nan 0.000 0.453 67 N N 2.137 120.843 118.700 0.010 0.000 2.362 67 N HA 0.573 5.296 4.740 -0.029 0.000 0.298 67 N C -1.630 173.752 175.510 -0.214 0.000 1.048 67 N CA -1.002 51.986 53.050 -0.104 0.000 0.858 67 N CB 2.700 41.131 38.487 -0.093 0.000 1.218 67 N HN 0.426 nan 8.380 nan 0.000 0.488 68 V N 2.316 121.943 119.914 -0.478 0.000 2.370 68 V HA 0.198 4.300 4.120 -0.029 0.000 0.279 68 V C -0.088 175.745 176.094 -0.435 0.000 1.029 68 V CA -0.423 61.503 62.300 -0.623 0.000 0.870 68 V CB 1.024 32.123 31.823 -1.206 0.000 0.984 68 V HN 0.663 nan 8.190 nan 0.000 0.451 69 E N 3.965 123.977 120.200 -0.313 0.000 2.214 69 E HA 0.636 4.968 4.350 -0.029 0.000 0.274 69 E C -1.354 175.088 176.600 -0.263 0.000 0.977 69 E CA -0.377 55.931 56.400 -0.155 0.000 0.827 69 E CB 1.859 31.498 29.700 -0.102 0.000 1.130 69 E HN 0.488 nan 8.360 nan 0.000 0.394 70 F N 0.384 120.317 119.950 -0.029 0.000 2.579 70 F HA 0.191 4.702 4.527 -0.028 0.000 0.324 70 F C 0.080 175.895 175.800 0.025 0.000 1.058 70 F CA -1.078 56.926 58.000 0.007 0.000 0.944 70 F CB 1.368 40.364 39.000 -0.007 0.000 1.245 70 F HN 0.321 nan 8.300 nan 0.000 0.477 71 D N 1.162 121.697 120.400 0.224 0.000 2.336 71 D HA 0.108 4.730 4.640 -0.029 0.000 0.249 71 D C -0.147 176.261 176.300 0.180 0.000 1.213 71 D CA -0.224 53.870 54.000 0.157 0.000 0.870 71 D CB 0.410 41.277 40.800 0.111 0.000 1.076 71 D HN 0.492 nan 8.370 nan 0.000 0.483 72 D N 1.339 121.864 120.400 0.207 0.000 2.525 72 D HA -0.038 4.585 4.640 -0.029 0.000 0.229 72 D C 0.712 177.172 176.300 0.266 0.000 1.202 72 D CA -0.215 53.931 54.000 0.244 0.000 0.828 72 D CB -0.334 40.728 40.800 0.437 0.000 1.008 72 D HN 0.213 nan 8.370 nan 0.000 0.493 73 S N -1.180 114.631 115.700 0.184 0.000 2.562 73 S HA 0.051 4.504 4.470 -0.029 0.000 0.221 73 S C 0.679 175.352 174.600 0.121 0.000 0.975 73 S CA -0.001 58.298 58.200 0.164 0.000 0.918 73 S CB -0.028 63.241 63.200 0.115 0.000 0.772 73 S HN 0.309 nan 8.310 nan 0.000 0.531 74 Q N -0.230 119.623 119.800 0.087 0.000 2.590 74 Q HA 0.315 4.637 4.340 -0.029 0.000 0.295 74 Q C -1.877 174.127 176.000 0.007 0.000 0.973 74 Q CA -0.930 54.899 55.803 0.044 0.000 0.768 74 Q CB 0.991 29.754 28.738 0.041 0.000 1.479 74 Q HN 0.012 nan 8.270 nan 0.000 0.419 75 D N 1.546 121.936 120.400 -0.016 0.000 2.671 75 D HA 0.056 4.679 4.640 -0.029 0.000 0.228 75 D C 0.247 176.545 176.300 -0.004 0.000 1.102 75 D CA 0.527 54.505 54.000 -0.036 0.000 1.044 75 D CB 0.305 41.079 40.800 -0.043 0.000 1.113 75 D HN 0.286 nan 8.370 nan 0.000 0.480 76 K N 0.196 120.604 120.400 0.012 0.000 2.078 76 K HA 0.161 4.463 4.320 -0.029 0.000 0.203 76 K C 0.754 177.382 176.600 0.046 0.000 1.043 76 K CA 0.474 56.782 56.287 0.034 0.000 0.960 76 K CB 0.492 33.024 32.500 0.054 0.000 0.761 76 K HN 0.112 nan 8.250 nan 0.000 0.448 77 A N 1.904 124.742 122.820 0.030 0.000 2.310 77 A HA 0.481 4.784 4.320 -0.029 0.000 0.304 77 A C -0.491 177.174 177.584 0.134 0.000 1.231 77 A CA -0.682 51.404 52.037 0.082 0.000 0.799 77 A CB 0.671 19.568 19.000 -0.171 0.000 1.162 77 A HN 0.053 nan 8.150 nan 0.000 0.486 78 V N 0.663 120.690 119.914 0.189 0.000 3.001 78 V HA 0.924 5.027 4.120 -0.029 0.000 0.314 78 V C -0.955 175.196 176.094 0.095 0.000 1.099 78 V CA -1.031 61.349 62.300 0.134 0.000 0.989 78 V CB 1.714 33.548 31.823 0.019 0.000 1.040 78 V HN 1.048 nan 8.190 nan 0.000 0.434 79 L N 2.886 124.120 121.223 0.017 0.000 2.385 79 L HA 0.911 5.234 4.340 -0.029 0.000 0.273 79 L C -0.478 176.318 176.870 -0.124 0.000 0.990 79 L CA -0.050 54.681 54.840 -0.182 0.000 0.821 79 L CB 1.592 43.324 42.059 -0.544 0.000 1.279 79 L HN 1.121 nan 8.230 nan 0.000 0.412 80 K N 3.088 123.403 120.400 -0.143 0.000 2.533 80 K HA 0.944 5.246 4.320 -0.029 0.000 0.284 80 K C -0.184 176.345 176.600 -0.119 0.000 1.025 80 K CA -0.581 55.655 56.287 -0.085 0.000 0.900 80 K CB 1.081 33.566 32.500 -0.026 0.000 1.519 80 K HN 1.113 nan 8.250 nan 0.000 0.432 81 G N -0.482 108.270 108.800 -0.080 0.000 2.568 81 G HA2 0.197 4.140 3.960 -0.029 0.000 0.222 81 G HA3 0.197 4.140 3.960 -0.029 0.000 0.222 81 G C 0.575 175.414 174.900 -0.102 0.000 1.321 81 G CA 0.360 45.417 45.100 -0.070 0.000 0.893 81 G HN 1.857 nan 8.290 nan 0.000 0.569 82 G N -0.632 108.132 108.800 -0.060 0.000 2.583 82 G HA2 -0.035 3.907 3.960 -0.029 0.000 0.292 82 G HA3 -0.035 3.907 3.960 -0.029 0.000 0.292 82 G C -0.428 174.471 174.900 -0.002 0.000 1.203 82 G CA 1.643 46.714 45.100 -0.048 0.000 0.987 82 G HN 1.622 nan 8.290 nan 0.000 0.554 83 P HA 0.297 nan 4.420 nan 0.000 0.262 83 P C 0.559 177.835 177.300 -0.040 0.000 1.304 83 P CA 0.112 63.209 63.100 -0.004 0.000 0.859 83 P CB -0.010 31.705 31.700 0.024 0.000 1.310 84 L N 0.091 121.263 121.223 -0.084 0.000 2.399 84 L HA 0.434 4.757 4.340 -0.029 0.000 0.266 84 L C 0.392 177.290 176.870 0.048 0.000 1.114 84 L CA -0.362 54.453 54.840 -0.042 0.000 0.804 84 L CB 0.523 42.486 42.059 -0.159 0.000 1.146 84 L HN -0.234 nan 8.230 nan 0.000 0.451 85 D N 1.407 121.883 120.400 0.127 0.000 2.391 85 D HA 0.556 5.178 4.640 -0.029 0.000 0.245 85 D C 0.209 176.572 176.300 0.105 0.000 1.069 85 D CA 0.441 54.491 54.000 0.084 0.000 0.831 85 D CB 2.070 42.905 40.800 0.059 0.000 1.204 85 D HN 0.760 nan 8.370 nan 0.000 0.503 86 G N 1.793 110.615 108.800 0.036 0.000 2.757 86 G HA2 -0.155 3.787 3.960 -0.029 0.000 0.638 86 G HA3 -0.155 3.787 3.960 -0.029 0.000 0.638 86 G C -0.469 174.430 174.900 -0.002 0.000 1.344 86 G CA -0.870 44.207 45.100 -0.040 0.000 0.855 86 G HN 0.419 nan 8.290 nan 0.000 0.537 87 T N 0.893 115.373 114.554 -0.124 0.000 2.795 87 T HA 0.601 4.934 4.350 -0.029 0.000 0.282 87 T C -0.882 173.676 174.700 -0.236 0.000 0.980 87 T CA 0.102 62.148 62.100 -0.090 0.000 1.012 87 T CB 1.065 69.865 68.868 -0.113 0.000 0.936 87 T HN 0.483 nan 8.240 nan 0.000 0.457 88 Y N 1.919 122.124 120.300 -0.157 0.000 2.328 88 Y HA 0.444 4.976 4.550 -0.030 0.000 0.336 88 Y C 0.840 176.641 175.900 -0.165 0.000 0.960 88 Y CA -1.042 56.958 58.100 -0.166 0.000 1.134 88 Y CB 1.102 39.492 38.460 -0.117 0.000 1.166 88 Y HN 0.359 nan 8.280 nan 0.000 0.464 89 R N 2.637 122.945 120.500 -0.321 0.000 2.357 89 R HA 0.372 4.694 4.340 -0.029 0.000 0.296 89 R C -0.860 175.338 176.300 -0.170 0.000 1.052 89 R CA -1.061 54.842 56.100 -0.329 0.000 0.988 89 R CB 1.088 30.974 30.300 -0.690 0.000 1.025 89 R HN 0.558 nan 8.270 nan 0.000 0.469 90 L N 4.095 125.247 121.223 -0.118 0.000 2.410 90 L HA 0.120 4.443 4.340 -0.029 0.000 0.273 90 L C 0.515 177.305 176.870 -0.134 0.000 1.144 90 L CA 0.771 55.386 54.840 -0.375 0.000 0.863 90 L CB 0.604 42.272 42.059 -0.652 0.000 1.140 90 L HN 0.801 nan 8.230 nan 0.000 0.463 91 I N 2.385 122.951 120.570 -0.006 0.000 3.718 91 I HA 0.196 4.349 4.170 -0.029 0.000 0.297 91 I C -0.298 175.904 176.117 0.142 0.000 1.220 91 I CA 0.062 61.454 61.300 0.154 0.000 1.381 91 I CB 0.271 38.414 38.000 0.237 0.000 1.238 91 I HN 0.907 nan 8.210 nan 0.000 0.448 92 Q N 0.371 120.224 119.800 0.089 0.000 2.756 92 Q HA 0.385 4.708 4.340 -0.029 0.000 0.295 92 Q C -1.295 174.795 176.000 0.151 0.000 0.903 92 Q CA -0.809 55.079 55.803 0.142 0.000 0.768 92 Q CB 1.329 30.085 28.738 0.030 0.000 1.472 92 Q HN 0.149 nan 8.270 nan 0.000 0.416 93 F N -1.100 118.912 119.950 0.104 0.000 2.599 93 F HA 0.923 5.436 4.527 -0.022 0.000 0.311 93 F C -0.955 174.777 175.800 -0.113 0.000 1.076 93 F CA -0.569 57.383 58.000 -0.080 0.000 0.937 93 F CB 1.922 40.848 39.000 -0.124 0.000 1.282 93 F HN 0.886 nan 8.300 nan 0.000 0.460 94 H N -0.316 118.763 119.070 0.015 0.000 2.933 94 H HA 0.658 5.199 4.556 -0.025 0.000 0.310 94 H C -2.233 172.886 175.328 -0.349 0.000 1.351 94 H CA -1.152 54.772 56.048 -0.207 0.000 1.137 94 H CB 1.814 31.474 29.762 -0.169 0.000 1.853 94 H HN 0.672 nan 8.280 nan 0.000 0.539 95 F N -0.408 119.443 119.950 -0.164 0.000 2.640 95 F HA 0.496 5.002 4.527 -0.036 0.000 0.324 95 F C -0.001 175.783 175.800 -0.027 0.000 1.077 95 F CA -0.673 57.336 58.000 0.016 0.000 0.965 95 F CB 1.969 41.028 39.000 0.097 0.000 1.351 95 F HN 0.420 nan 8.300 nan 0.000 0.487 96 H N 0.017 119.480 119.070 0.655 0.000 2.667 96 H HA 0.351 4.891 4.556 -0.026 0.000 0.353 96 H C -1.544 174.122 175.328 0.562 0.000 1.072 96 H CA -0.933 55.351 56.048 0.393 0.000 1.214 96 H CB 2.033 32.018 29.762 0.373 0.000 1.600 96 H HN 0.796 nan 8.280 nan 0.000 0.527 97 W N 1.555 123.117 121.300 0.437 0.000 3.047 97 W HA 0.707 5.338 4.660 -0.049 0.000 0.341 97 W C -0.702 176.043 176.519 0.377 0.000 1.225 97 W CA -1.356 56.213 57.345 0.373 0.000 1.150 97 W CB 0.532 30.235 29.460 0.405 0.000 1.470 97 W HN 0.690 nan 8.180 nan 0.000 0.578 98 G N -0.243 108.847 108.800 0.484 0.000 2.601 98 G HA2 0.427 4.369 3.960 -0.029 0.000 0.317 98 G HA3 0.427 4.369 3.960 -0.029 0.000 0.317 98 G C 0.216 175.354 174.900 0.397 0.000 1.246 98 G CA -0.435 44.905 45.100 0.400 0.000 1.012 98 G HN 0.896 nan 8.290 nan 0.000 0.494 99 S N -1.431 114.460 115.700 0.318 0.000 2.501 99 S HA 0.287 4.740 4.470 -0.029 0.000 0.220 99 S C 0.650 175.366 174.600 0.194 0.000 0.997 99 S CA 0.099 58.450 58.200 0.253 0.000 0.919 99 S CB -0.254 63.072 63.200 0.211 0.000 0.778 99 S HN 0.303 nan 8.310 nan 0.000 0.523 100 L N 0.587 121.917 121.223 0.179 0.000 2.376 100 L HA 0.477 4.800 4.340 -0.029 0.000 0.258 100 L C -0.082 176.850 176.870 0.104 0.000 1.013 100 L CA -0.897 54.015 54.840 0.120 0.000 0.822 100 L CB 1.607 43.724 42.059 0.097 0.000 1.388 100 L HN -0.193 nan 8.230 nan 0.000 0.413 101 D N 1.148 121.589 120.400 0.068 0.000 2.263 101 D HA -0.088 4.534 4.640 -0.029 0.000 0.208 101 D C 1.697 178.010 176.300 0.023 0.000 0.971 101 D CA 1.306 55.337 54.000 0.051 0.000 0.867 101 D CB 0.080 40.898 40.800 0.031 0.000 0.929 101 D HN 0.797 nan 8.370 nan 0.000 0.492 102 G N -0.080 108.724 108.800 0.006 0.000 3.026 102 G HA2 0.001 3.943 3.960 -0.029 0.000 0.208 102 G HA3 0.001 3.943 3.960 -0.029 0.000 0.208 102 G C 0.382 175.231 174.900 -0.084 0.000 1.169 102 G CA -0.016 45.059 45.100 -0.041 0.000 0.788 102 G HN 0.362 nan 8.290 nan 0.000 0.533 103 Q N -3.475 116.280 119.800 -0.075 0.000 2.575 103 Q HA 0.601 4.923 4.340 -0.029 0.000 0.290 103 Q C 0.065 175.930 176.000 -0.225 0.000 0.963 103 Q CA -0.538 55.122 55.803 -0.238 0.000 0.783 103 Q CB 1.440 30.065 28.738 -0.189 0.000 1.467 103 Q HN 0.360 nan 8.270 nan 0.000 0.402 104 G N 0.567 109.003 108.800 -0.606 0.000 3.505 104 G HA2 -0.150 3.793 3.960 -0.029 0.000 0.210 104 G HA3 -0.150 3.793 3.960 -0.029 0.000 0.210 104 G C 0.014 174.817 174.900 -0.161 0.000 1.047 104 G CA 0.080 45.009 45.100 -0.286 0.000 0.884 104 G HN 1.137 nan 8.290 nan 0.000 0.434 105 S N 0.611 116.257 115.700 -0.089 0.000 2.592 105 S HA 0.597 5.050 4.470 -0.029 0.000 0.271 105 S C 0.825 175.444 174.600 0.032 0.000 1.326 105 S CA 0.551 58.852 58.200 0.168 0.000 1.024 105 S CB 2.167 65.615 63.200 0.414 0.000 0.921 105 S HN 0.376 nan 8.310 nan 0.000 0.527 106 E N 0.968 121.262 120.200 0.157 0.000 2.045 106 E HA 0.011 4.344 4.350 -0.029 0.000 0.190 106 E C -0.103 176.458 176.600 -0.064 0.000 0.968 106 E CA 0.597 57.017 56.400 0.034 0.000 0.813 106 E CB -0.209 29.428 29.700 -0.105 0.000 0.780 106 E HN 0.776 nan 8.360 nan 0.000 0.455 107 H N 0.587 119.726 119.070 0.116 0.000 2.690 107 H HA 0.134 4.672 4.556 -0.030 0.000 0.365 107 H C 0.066 175.531 175.328 0.228 0.000 1.142 107 H CA 0.507 56.639 56.048 0.140 0.000 1.417 107 H CB 0.909 30.788 29.762 0.195 0.000 1.446 107 H HN 0.037 nan 8.280 nan 0.000 0.599 108 T N -1.103 113.542 114.554 0.153 0.000 2.906 108 T HA 0.608 4.941 4.350 -0.029 0.000 0.295 108 T C -0.953 173.698 174.700 -0.083 0.000 1.075 108 T CA -1.023 61.064 62.100 -0.021 0.000 1.005 108 T CB 1.191 70.003 68.868 -0.093 0.000 1.136 108 T HN 0.276 nan 8.240 nan 0.000 0.498 109 V N 2.375 122.186 119.914 -0.171 0.000 2.350 109 V HA 0.376 4.479 4.120 -0.029 0.000 0.285 109 V C -0.463 175.534 176.094 -0.162 0.000 1.014 109 V CA -0.613 61.570 62.300 -0.195 0.000 0.831 109 V CB 0.779 32.531 31.823 -0.118 0.000 1.000 109 V HN 1.123 nan 8.190 nan 0.000 0.433 110 D N 4.933 125.237 120.400 -0.160 0.000 2.689 110 D HA -0.172 4.451 4.640 -0.029 0.000 0.237 110 D C 1.046 177.285 176.300 -0.100 0.000 1.148 110 D CA 0.892 54.829 54.000 -0.105 0.000 0.656 110 D CB -0.419 40.340 40.800 -0.068 0.000 1.050 110 D HN 0.827 nan 8.370 nan 0.000 0.426 111 K N -2.725 117.607 120.400 -0.114 0.000 3.547 111 K HA -0.272 4.030 4.320 -0.029 0.000 0.309 111 K C 0.565 177.079 176.600 -0.143 0.000 1.324 111 K CA 1.431 57.652 56.287 -0.109 0.000 0.988 111 K CB -1.444 31.008 32.500 -0.080 0.000 1.261 111 K HN 0.616 nan 8.250 nan 0.000 0.444 112 K N 2.428 122.717 120.400 -0.186 0.000 2.297 112 K HA 0.158 4.460 4.320 -0.029 0.000 0.286 112 K C -0.395 175.997 176.600 -0.347 0.000 1.053 112 K CA -0.062 56.059 56.287 -0.278 0.000 0.940 112 K CB 0.577 32.875 32.500 -0.336 0.000 1.019 112 K HN -0.017 nan 8.250 nan 0.000 0.475 113 K N 3.281 123.480 120.400 -0.335 0.000 2.130 113 K HA 0.209 4.512 4.320 -0.029 0.000 0.268 113 K C -0.907 175.473 176.600 -0.368 0.000 0.983 113 K CA -0.622 55.487 56.287 -0.297 0.000 0.893 113 K CB 0.904 33.226 32.500 -0.296 0.000 1.066 113 K HN 0.404 nan 8.250 nan 0.000 0.450 114 Y N -0.383 119.818 120.300 -0.165 0.000 2.568 114 Y HA 0.237 4.769 4.550 -0.030 0.000 0.327 114 Y C 1.254 177.156 175.900 0.004 0.000 1.163 114 Y CA -0.368 57.696 58.100 -0.060 0.000 1.219 114 Y CB 1.392 39.864 38.460 0.021 0.000 1.308 114 Y HN 0.738 nan 8.280 nan 0.000 0.503 115 A N 0.983 123.948 122.820 0.242 0.000 2.019 115 A HA 0.340 4.643 4.320 -0.029 0.000 0.219 115 A C 0.751 178.502 177.584 0.278 0.000 1.164 115 A CA 1.701 53.851 52.037 0.189 0.000 0.644 115 A CB -0.530 18.560 19.000 0.150 0.000 0.805 115 A HN 0.767 nan 8.150 nan 0.000 0.449 116 A N -1.740 121.300 122.820 0.366 0.000 2.586 116 A HA 0.646 4.948 4.320 -0.029 0.000 0.290 116 A C -1.037 176.853 177.584 0.510 0.000 1.086 116 A CA -0.200 52.129 52.037 0.487 0.000 0.665 116 A CB 0.674 20.012 19.000 0.564 0.000 1.279 116 A HN 0.228 nan 8.150 nan 0.000 0.423 117 E N 0.255 120.796 120.200 0.568 0.000 2.263 117 E HA 0.509 4.842 4.350 -0.029 0.000 0.268 117 E C -1.963 174.867 176.600 0.383 0.000 0.884 117 E CA -0.650 56.014 56.400 0.441 0.000 0.766 117 E CB 1.641 31.597 29.700 0.426 0.000 1.196 117 E HN 0.750 nan 8.360 nan 0.000 0.416 118 L N 4.219 125.528 121.223 0.145 0.000 2.289 118 L HA 0.492 4.814 4.340 -0.029 0.000 0.285 118 L C -1.369 175.378 176.870 -0.205 0.000 1.049 118 L CA 0.016 54.691 54.840 -0.275 0.000 0.804 118 L CB 0.976 42.834 42.059 -0.336 0.000 1.195 118 L HN 0.530 nan 8.230 nan 0.000 0.428 119 N N 5.081 123.568 118.700 -0.355 0.000 2.399 119 N HA 0.545 5.268 4.740 -0.029 0.000 0.280 119 N C -1.511 173.864 175.510 -0.225 0.000 1.008 119 N CA -0.535 52.391 53.050 -0.206 0.000 0.894 119 N CB 1.595 40.000 38.487 -0.137 0.000 1.273 119 N HN 0.476 nan 8.380 nan 0.000 0.486 120 L N 2.621 123.803 121.223 -0.069 0.000 2.262 120 L HA 0.444 4.766 4.340 -0.029 0.000 0.288 120 L C -0.593 176.277 176.870 -0.001 0.000 1.035 120 L CA -0.819 54.008 54.840 -0.021 0.000 0.820 120 L CB 1.267 43.358 42.059 0.053 0.000 1.204 120 L HN 0.246 nan 8.230 nan 0.000 0.424 121 V N 2.819 122.707 119.914 -0.043 0.000 2.407 121 V HA 0.372 4.474 4.120 -0.029 0.000 0.278 121 V C -0.513 175.576 176.094 -0.009 0.000 1.037 121 V CA -0.610 61.734 62.300 0.073 0.000 0.900 121 V CB 0.902 32.838 31.823 0.188 0.000 0.983 121 V HN 0.626 nan 8.190 nan 0.000 0.459 122 H N 3.359 122.522 119.070 0.154 0.000 2.690 122 H HA 0.616 5.156 4.556 -0.027 0.000 0.368 122 H C -0.736 174.835 175.328 0.404 0.000 1.150 122 H CA -0.744 55.424 56.048 0.200 0.000 1.174 122 H CB 1.485 31.311 29.762 0.106 0.000 1.684 122 H HN 0.784 nan 8.280 nan 0.000 0.538 123 W N 1.275 122.826 121.300 0.419 0.000 2.689 123 W HA 0.442 5.084 4.660 -0.030 0.000 0.340 123 W C -0.623 175.965 176.519 0.114 0.000 1.060 123 W CA -0.902 56.636 57.345 0.322 0.000 1.218 123 W CB 0.928 30.576 29.460 0.312 0.000 1.410 123 W HN 0.453 nan 8.180 nan 0.000 0.528 124 N N 3.086 121.843 118.700 0.095 0.000 2.438 124 N HA -0.004 4.719 4.740 -0.029 0.000 0.267 124 N C 0.634 176.092 175.510 -0.087 0.000 1.222 124 N CA 0.526 53.268 53.050 -0.512 0.000 0.930 124 N CB 0.891 39.139 38.487 -0.399 0.000 1.083 124 N HN 0.534 nan 8.380 nan 0.000 0.476 128 Y N 1.019 121.374 120.300 0.092 0.000 2.466 128 Y HA 0.306 4.838 4.550 -0.029 0.000 0.272 128 Y C 1.661 177.621 175.900 0.100 0.000 1.169 128 Y CA 0.830 58.980 58.100 0.082 0.000 1.285 128 Y CB 0.854 39.342 38.460 0.046 0.000 1.078 128 Y HN 0.454 nan 8.280 nan 0.000 0.523 129 G N 0.724 109.706 108.800 0.303 0.000 2.609 129 G HA2 -0.379 3.563 3.960 -0.029 0.000 0.235 129 G HA3 -0.379 3.563 3.960 -0.029 0.000 0.235 129 G C -0.024 174.933 174.900 0.095 0.000 1.177 129 G CA 0.867 46.109 45.100 0.237 0.000 0.707 129 G HN 0.538 nan 8.290 nan 0.000 0.513 130 D N -2.155 118.108 120.400 -0.230 0.000 2.583 130 D HA 0.569 5.192 4.640 -0.029 0.000 0.248 130 D C 0.561 176.305 176.300 -0.926 0.000 1.209 130 D CA -0.331 53.233 54.000 -0.726 0.000 0.848 130 D CB 0.081 40.696 40.800 -0.309 0.000 1.431 130 D HN 0.235 nan 8.370 nan 0.000 0.436 131 F N 1.130 120.299 119.950 -1.302 0.000 2.126 131 F HA 0.045 4.557 4.527 -0.026 0.000 0.299 131 F C 2.166 177.740 175.800 -0.377 0.000 1.096 131 F CA 2.440 59.909 58.000 -0.885 0.000 1.255 131 F CB -0.428 38.151 39.000 -0.701 0.000 0.997 131 F HN 0.536 nan 8.300 nan 0.000 0.479 132 G N 0.392 109.045 108.800 -0.245 0.000 2.442 132 G HA2 -0.246 3.696 3.960 -0.029 0.000 0.219 132 G HA3 -0.246 3.696 3.960 -0.029 0.000 0.219 132 G C 1.759 176.505 174.900 -0.257 0.000 1.141 132 G CA 0.804 45.778 45.100 -0.210 0.000 0.763 132 G HN 0.229 nan 8.290 nan 0.000 0.554 133 K N 0.717 120.978 120.400 -0.231 0.000 2.116 133 K HA 0.191 4.493 4.320 -0.029 0.000 0.203 133 K C 2.892 179.316 176.600 -0.294 0.000 1.052 133 K CA 0.930 57.104 56.287 -0.188 0.000 0.952 133 K CB -0.593 31.864 32.500 -0.072 0.000 0.729 133 K HN 0.247 nan 8.250 nan 0.000 0.446 134 A N 1.812 124.458 122.820 -0.290 0.000 1.908 134 A HA -0.143 4.160 4.320 -0.029 0.000 0.218 134 A C 2.305 179.662 177.584 -0.379 0.000 1.181 134 A CA 2.033 53.896 52.037 -0.291 0.000 0.627 134 A CB -0.911 18.081 19.000 -0.012 0.000 0.818 134 A HN 0.165 nan 8.150 nan 0.000 0.445 135 V N -2.614 117.016 119.914 -0.474 0.000 3.026 135 V HA -0.194 3.908 4.120 -0.029 0.000 0.265 135 V C 1.590 177.530 176.094 -0.257 0.000 1.121 135 V CA 2.076 64.146 62.300 -0.384 0.000 1.142 135 V CB -1.070 30.481 31.823 -0.452 0.000 0.730 135 V HN 0.633 nan 8.190 nan 0.000 0.503 136 Q N -0.094 119.543 119.800 -0.273 0.000 2.360 136 Q HA 0.204 4.527 4.340 -0.029 0.000 0.202 136 Q C 0.114 175.976 176.000 -0.231 0.000 0.915 136 Q CA 0.073 55.751 55.803 -0.209 0.000 0.943 136 Q CB 0.304 28.934 28.738 -0.180 0.000 1.064 136 Q HN 0.644 nan 8.270 nan 0.000 0.511 137 Q N 0.230 119.837 119.800 -0.321 0.000 2.306 137 Q HA 0.202 4.524 4.340 -0.029 0.000 0.265 137 Q C -1.883 174.028 176.000 -0.148 0.000 1.022 137 Q CA -2.265 53.347 55.803 -0.319 0.000 0.853 137 Q CB 1.167 29.465 28.738 -0.733 0.000 1.327 137 Q HN -0.075 nan 8.270 nan 0.000 0.449 138 P HA -0.143 nan 4.420 nan 0.000 0.220 138 P C 0.116 177.438 177.300 0.037 0.000 1.148 138 P CA 1.345 64.445 63.100 -0.000 0.000 0.803 138 P CB 0.389 32.103 31.700 0.023 0.000 0.782 139 D N -1.449 118.998 120.400 0.078 0.000 2.670 139 D HA 0.146 4.769 4.640 -0.029 0.000 0.255 139 D C 1.512 177.973 176.300 0.269 0.000 1.286 139 D CA -0.515 53.589 54.000 0.174 0.000 0.830 139 D CB -0.832 40.097 40.800 0.215 0.000 1.065 139 D HN 0.008 nan 8.370 nan 0.000 0.486 140 G N 0.283 109.153 108.800 0.117 0.000 2.403 140 G HA2 0.114 4.056 3.960 -0.029 0.000 0.216 140 G HA3 0.114 4.056 3.960 -0.029 0.000 0.216 140 G C 0.681 175.750 174.900 0.282 0.000 1.154 140 G CA 0.320 45.487 45.100 0.112 0.000 0.784 140 G HN 0.294 nan 8.290 nan 0.000 0.538 141 L N -0.308 121.048 121.223 0.222 0.000 2.323 141 L HA 0.756 5.078 4.340 -0.029 0.000 0.265 141 L C -0.604 176.296 176.870 0.050 0.000 1.012 141 L CA -1.170 53.814 54.840 0.240 0.000 0.820 141 L CB 2.445 44.565 42.059 0.101 0.000 1.334 141 L HN 0.035 nan 8.230 nan 0.000 0.427 142 A N 1.829 124.609 122.820 -0.066 0.000 2.357 142 A HA 0.739 5.042 4.320 -0.029 0.000 0.295 142 A C -1.083 176.335 177.584 -0.277 0.000 1.121 142 A CA -0.434 51.352 52.037 -0.419 0.000 0.742 142 A CB 1.453 19.909 19.000 -0.906 0.000 1.181 142 A HN 0.344 nan 8.150 nan 0.000 0.454 143 V N 3.750 123.366 119.914 -0.497 0.000 2.448 143 V HA 0.387 4.490 4.120 -0.029 0.000 0.295 143 V C -0.104 175.775 176.094 -0.359 0.000 1.025 143 V CA -0.510 61.505 62.300 -0.476 0.000 0.859 143 V CB 1.663 32.885 31.823 -1.002 0.000 0.988 143 V HN 0.821 nan 8.190 nan 0.000 0.431 144 L N 4.110 125.271 121.223 -0.103 0.000 2.265 144 L HA 0.641 4.963 4.340 -0.029 0.000 0.288 144 L C 0.722 177.615 176.870 0.037 0.000 1.058 144 L CA -0.056 54.760 54.840 -0.040 0.000 0.809 144 L CB 1.285 43.350 42.059 0.010 0.000 1.179 144 L HN 0.828 nan 8.230 nan 0.000 0.429 145 G N 5.678 114.526 108.800 0.080 0.000 2.368 145 G HA2 0.654 4.597 3.960 -0.029 0.000 0.320 145 G HA3 0.654 4.597 3.960 -0.029 0.000 0.320 145 G C -0.795 173.975 174.900 -0.217 0.000 1.158 145 G CA -0.370 44.740 45.100 0.018 0.000 0.912 145 G HN 0.510 nan 8.290 nan 0.000 0.456 146 I N 1.806 122.230 120.570 -0.243 0.000 2.499 146 I HA 0.313 4.465 4.170 -0.029 0.000 0.288 146 I C -0.842 175.133 176.117 -0.237 0.000 1.048 146 I CA -0.670 60.482 61.300 -0.248 0.000 1.062 146 I CB 2.073 40.016 38.000 -0.094 0.000 1.238 146 I HN 0.251 nan 8.210 nan 0.000 0.426 147 F N 6.045 125.950 119.950 -0.074 0.000 2.389 147 F HA 0.413 4.923 4.527 -0.030 0.000 0.337 147 F C -0.075 175.662 175.800 -0.105 0.000 1.112 147 F CA -0.466 57.406 58.000 -0.213 0.000 1.192 147 F CB 0.648 39.120 39.000 -0.879 0.000 1.185 147 F HN 0.149 nan 8.300 nan 0.000 0.552 148 L N 3.368 124.744 121.223 0.254 0.000 2.333 148 L HA 0.441 4.763 4.340 -0.029 0.000 0.280 148 L C -0.379 176.659 176.870 0.280 0.000 1.004 148 L CA -0.700 54.284 54.840 0.240 0.000 0.820 148 L CB 1.687 43.913 42.059 0.279 0.000 1.247 148 L HN 0.599 nan 8.230 nan 0.000 0.416 149 K N 2.069 122.611 120.400 0.238 0.000 2.267 149 K HA 0.783 5.086 4.320 -0.029 0.000 0.246 149 K C -1.129 175.548 176.600 0.127 0.000 0.954 149 K CA -0.912 55.521 56.287 0.244 0.000 0.824 149 K CB 2.019 34.692 32.500 0.289 0.000 1.167 149 K HN 0.154 nan 8.250 nan 0.000 0.431 150 V N 2.235 122.201 119.914 0.086 0.000 2.455 150 V HA 0.422 4.524 4.120 -0.029 0.000 0.273 150 V C 0.559 176.674 176.094 0.034 0.000 1.045 150 V CA 0.709 63.032 62.300 0.038 0.000 0.976 150 V CB 0.235 32.069 31.823 0.018 0.000 0.993 150 V HN 1.077 nan 8.190 nan 0.000 0.475 151 G N 3.782 112.596 108.800 0.024 0.000 3.206 151 G HA2 0.360 4.302 3.960 -0.029 0.000 0.146 151 G HA3 0.360 4.302 3.960 -0.029 0.000 0.146 151 G C -0.186 174.721 174.900 0.012 0.000 1.214 151 G CA 0.254 45.367 45.100 0.022 0.000 1.297 151 G HN 0.718 nan 8.290 nan 0.000 0.659 152 S N 0.406 116.116 115.700 0.016 0.000 2.603 152 S HA 0.665 5.118 4.470 -0.029 0.000 0.268 152 S C 0.551 175.156 174.600 0.009 0.000 1.317 152 S CA 0.240 58.446 58.200 0.011 0.000 1.012 152 S CB 1.406 64.614 63.200 0.014 0.000 0.926 152 S HN 1.612 nan 8.310 nan 0.000 0.539 153 A N 0.945 123.767 122.820 0.004 0.000 2.483 153 A HA 0.424 4.727 4.320 -0.029 0.000 0.238 153 A C 0.287 177.884 177.584 0.021 0.000 1.070 153 A CA -0.242 51.797 52.037 0.003 0.000 0.770 153 A CB -0.132 18.868 19.000 0.000 0.000 1.008 153 A HN 0.710 nan 8.150 nan 0.000 0.497 154 K N 2.717 123.135 120.400 0.030 0.000 2.292 154 K HA 0.457 4.760 4.320 -0.029 0.000 0.270 154 K C -2.301 174.343 176.600 0.073 0.000 1.062 154 K CA -2.260 54.062 56.287 0.058 0.000 0.916 154 K CB 1.094 33.643 32.500 0.082 0.000 1.166 154 K HN 0.278 nan 8.250 nan 0.000 0.458 155 P HA -0.148 nan 4.420 nan 0.000 0.215 155 P C 0.909 178.276 177.300 0.112 0.000 1.157 155 P CA 1.408 64.551 63.100 0.071 0.000 0.874 155 P CB 0.222 31.953 31.700 0.051 0.000 0.790 156 G N -0.837 108.038 108.800 0.125 0.000 2.498 156 G HA2 -0.198 3.745 3.960 -0.029 0.000 0.219 156 G HA3 -0.198 3.745 3.960 -0.029 0.000 0.219 156 G C 1.311 176.424 174.900 0.355 0.000 1.119 156 G CA 0.224 45.433 45.100 0.182 0.000 0.766 156 G HN 0.233 nan 8.290 nan 0.000 0.552 157 L N -0.285 121.112 121.223 0.289 0.000 2.446 157 L HA 0.291 4.614 4.340 -0.029 0.000 0.219 157 L C 2.503 179.530 176.870 0.262 0.000 1.116 157 L CA 1.028 56.065 54.840 0.329 0.000 0.844 157 L CB -0.021 42.178 42.059 0.234 0.000 0.970 157 L HN 0.180 nan 8.230 nan 0.000 0.457 158 Q N 0.254 120.174 119.800 0.200 0.000 2.135 158 Q HA -0.243 4.079 4.340 -0.029 0.000 0.204 158 Q C 2.125 178.231 176.000 0.176 0.000 0.981 158 Q CA 1.905 57.793 55.803 0.142 0.000 0.856 158 Q CB -0.075 28.722 28.738 0.098 0.000 0.902 158 Q HN 0.444 nan 8.270 nan 0.000 0.425 159 K N -1.199 119.368 120.400 0.278 0.000 2.147 159 K HA -0.095 4.208 4.320 -0.029 0.000 0.205 159 K C 1.854 178.665 176.600 0.351 0.000 1.049 159 K CA 1.249 57.728 56.287 0.320 0.000 0.936 159 K CB 0.030 32.774 32.500 0.406 0.000 0.722 159 K HN 0.073 nan 8.250 nan 0.000 0.446 160 V N 0.283 120.363 119.914 0.277 0.000 2.379 160 V HA -0.188 3.914 4.120 -0.029 0.000 0.245 160 V C 2.124 178.158 176.094 -0.100 0.000 1.044 160 V CA 1.290 63.595 62.300 0.008 0.000 1.036 160 V CB -0.168 31.696 31.823 0.070 0.000 0.664 160 V HN 0.067 nan 8.190 nan 0.000 0.453 161 V N 0.323 120.246 119.914 0.015 0.000 2.343 161 V HA -0.257 3.846 4.120 -0.029 0.000 0.247 161 V C 2.244 178.294 176.094 -0.073 0.000 1.051 161 V CA 2.194 64.475 62.300 -0.032 0.000 1.036 161 V CB -0.658 31.160 31.823 -0.008 0.000 0.654 161 V HN 0.562 nan 8.190 nan 0.000 0.451 162 D N -0.609 119.781 120.400 -0.016 0.000 2.264 162 D HA -0.103 4.520 4.640 -0.029 0.000 0.208 162 D C 1.903 178.179 176.300 -0.041 0.000 0.966 162 D CA 1.028 55.020 54.000 -0.015 0.000 0.864 162 D CB 0.061 40.881 40.800 0.032 0.000 0.933 162 D HN 0.374 nan 8.370 nan 0.000 0.499 163 V N 0.584 120.455 119.914 -0.072 0.000 3.406 163 V HA -0.002 4.100 4.120 -0.029 0.000 0.263 163 V C 2.084 178.044 176.094 -0.223 0.000 1.172 163 V CA 0.318 62.551 62.300 -0.111 0.000 1.140 163 V CB -0.166 31.600 31.823 -0.095 0.000 0.784 163 V HN 0.130 nan 8.190 nan 0.000 0.467 164 L N -0.341 120.707 121.223 -0.291 0.000 2.187 164 L HA -0.174 4.148 4.340 -0.029 0.000 0.213 164 L C 2.250 178.986 176.870 -0.222 0.000 1.100 164 L CA 1.696 56.323 54.840 -0.354 0.000 0.765 164 L CB -0.689 41.121 42.059 -0.415 0.000 0.904 164 L HN 0.353 nan 8.230 nan 0.000 0.437 165 D N -0.249 120.062 120.400 -0.149 0.000 2.178 165 D HA -0.139 4.483 4.640 -0.029 0.000 0.201 165 D C 2.275 178.521 176.300 -0.091 0.000 0.980 165 D CA 1.750 55.690 54.000 -0.100 0.000 0.842 165 D CB 0.109 40.867 40.800 -0.070 0.000 0.948 165 D HN 0.401 nan 8.370 nan 0.000 0.472 166 S N 0.272 115.912 115.700 -0.101 0.000 2.562 166 S HA -0.027 4.425 4.470 -0.029 0.000 0.221 166 S C 1.509 176.052 174.600 -0.094 0.000 0.975 166 S CA -0.143 58.008 58.200 -0.082 0.000 0.918 166 S CB -0.394 62.766 63.200 -0.068 0.000 0.772 166 S HN 0.415 nan 8.310 nan 0.000 0.531 167 I N -2.479 118.013 120.570 -0.129 0.000 3.326 167 I HA 0.505 4.657 4.170 -0.029 0.000 0.336 167 I C 1.065 177.117 176.117 -0.109 0.000 1.543 167 I CA -0.756 60.470 61.300 -0.124 0.000 1.013 167 I CB 0.427 38.325 38.000 -0.169 0.000 1.468 167 I HN -0.059 nan 8.210 nan 0.000 0.515 168 K N 1.711 122.059 120.400 -0.086 0.000 2.103 168 K HA -0.082 4.221 4.320 -0.029 0.000 0.207 168 K C 0.786 177.366 176.600 -0.034 0.000 1.048 168 K CA 1.957 58.206 56.287 -0.063 0.000 0.930 168 K CB 0.045 32.517 32.500 -0.047 0.000 0.716 168 K HN 0.710 nan 8.250 nan 0.000 0.444 169 T N -1.702 112.836 114.554 -0.027 0.000 2.950 169 T HA 0.237 4.569 4.350 -0.029 0.000 0.288 169 T C -0.585 174.109 174.700 -0.009 0.000 1.035 169 T CA -1.099 60.997 62.100 -0.007 0.000 1.028 169 T CB 1.861 70.727 68.868 -0.003 0.000 1.109 169 T HN 0.058 nan 8.240 nan 0.000 0.514 170 K N 0.189 120.593 120.400 0.007 0.000 2.472 170 K HA 0.311 4.613 4.320 -0.029 0.000 0.280 170 K C 1.353 177.936 176.600 -0.028 0.000 1.028 170 K CA 1.271 57.555 56.287 -0.006 0.000 1.045 170 K CB -0.633 31.870 32.500 0.005 0.000 0.902 170 K HN 1.108 nan 8.250 nan 0.000 0.478 171 G N 3.380 112.155 108.800 -0.041 0.000 2.232 171 G HA2 -0.234 3.709 3.960 -0.029 0.000 0.226 171 G HA3 -0.234 3.709 3.960 -0.029 0.000 0.226 171 G C -0.276 174.598 174.900 -0.044 0.000 0.996 171 G CA -0.148 44.925 45.100 -0.044 0.000 0.626 171 G HN 0.593 nan 8.290 nan 0.000 0.509 172 K N 1.393 121.766 120.400 -0.045 0.000 2.270 172 K HA 0.555 4.858 4.320 -0.029 0.000 0.276 172 K C 0.339 176.902 176.600 -0.063 0.000 1.023 172 K CA 0.602 56.859 56.287 -0.050 0.000 0.955 172 K CB 1.273 33.742 32.500 -0.052 0.000 0.975 172 K HN 0.564 nan 8.250 nan 0.000 0.471 173 S N 0.002 115.665 115.700 -0.062 0.000 2.618 173 S HA 0.839 5.291 4.470 -0.029 0.000 0.277 173 S C -1.357 173.204 174.600 -0.064 0.000 1.138 173 S CA -1.039 57.118 58.200 -0.072 0.000 0.844 173 S CB 2.159 65.323 63.200 -0.061 0.000 1.127 173 S HN 0.660 nan 8.310 nan 0.000 0.474 174 A N 0.894 123.674 122.820 -0.067 0.000 2.520 174 A HA 0.665 4.968 4.320 -0.029 0.000 0.298 174 A C -1.367 176.220 177.584 0.006 0.000 1.051 174 A CA -0.825 51.192 52.037 -0.035 0.000 0.690 174 A CB 0.955 19.928 19.000 -0.046 0.000 1.281 174 A HN 0.796 nan 8.150 nan 0.000 0.402 175 D N 0.534 120.950 120.400 0.027 0.000 2.455 175 D HA 0.290 4.913 4.640 -0.029 0.000 0.241 175 D C -1.143 175.243 176.300 0.143 0.000 1.138 175 D CA 1.357 55.385 54.000 0.047 0.000 0.877 175 D CB 0.670 41.481 40.800 0.020 0.000 1.187 175 D HN 0.343 nan 8.370 nan 0.000 0.451 176 F N 1.850 121.745 119.950 -0.091 0.000 2.971 176 F HA 0.083 4.599 4.527 -0.018 0.000 0.373 176 F C -0.157 175.597 175.800 -0.077 0.000 1.288 176 F CA -0.561 57.385 58.000 -0.091 0.000 1.204 176 F CB 0.502 39.411 39.000 -0.153 0.000 1.852 176 F HN 0.099 nan 8.300 nan 0.000 0.624 177 T N -0.972 113.464 114.554 -0.196 0.000 2.927 177 T HA 0.362 4.695 4.350 -0.029 0.000 0.281 177 T C 0.411 174.986 174.700 -0.207 0.000 0.998 177 T CA -0.267 61.734 62.100 -0.165 0.000 1.019 177 T CB 1.256 70.073 68.868 -0.085 0.000 1.061 177 T HN 0.500 nan 8.240 nan 0.000 0.518 178 N N -1.216 117.417 118.700 -0.111 0.000 2.725 178 N HA -0.185 4.537 4.740 -0.029 0.000 0.249 178 N C -0.958 174.502 175.510 -0.083 0.000 1.103 178 N CA 0.512 53.515 53.050 -0.078 0.000 0.707 178 N CB -1.747 36.695 38.487 -0.075 0.000 1.043 178 N HN 0.641 nan 8.380 nan 0.000 0.553 179 F N 1.436 121.261 119.950 -0.208 0.000 2.394 179 F HA 0.381 4.895 4.527 -0.021 0.000 0.340 179 F C 0.214 176.079 175.800 0.109 0.000 1.105 179 F CA -1.054 56.877 58.000 -0.114 0.000 1.124 179 F CB 0.860 39.782 39.000 -0.131 0.000 1.145 179 F HN -0.046 nan 8.300 nan 0.000 0.505 180 D N 8.153 128.054 120.400 -0.832 0.000 2.373 180 D HA 0.284 4.907 4.640 -0.029 0.000 0.227 180 D C -1.801 174.134 176.300 -0.609 0.000 1.091 180 D CA -2.412 51.309 54.000 -0.464 0.000 0.840 180 D CB 1.773 42.403 40.800 -0.283 0.000 1.060 180 D HN 0.306 nan 8.370 nan 0.000 0.502 181 P HA -0.046 nan 4.420 nan 0.000 0.230 181 P C 1.008 178.352 177.300 0.074 0.000 1.158 181 P CA 0.287 63.435 63.100 0.080 0.000 0.769 181 P CB 0.477 32.205 31.700 0.046 0.000 0.807 182 R N -0.133 120.408 120.500 0.069 0.000 2.241 182 R HA -0.002 4.321 4.340 -0.029 0.000 0.224 182 R C 2.339 178.651 176.300 0.020 0.000 1.101 182 R CA 1.169 57.318 56.100 0.082 0.000 0.995 182 R CB -0.845 29.487 30.300 0.054 0.000 0.870 182 R HN 0.234 nan 8.270 nan 0.000 0.463 183 G N -0.025 108.760 108.800 -0.025 0.000 2.848 183 G HA2 -0.048 3.895 3.960 -0.029 0.000 0.208 183 G HA3 -0.048 3.895 3.960 -0.029 0.000 0.208 183 G C 1.057 175.998 174.900 0.068 0.000 1.152 183 G CA 0.035 45.137 45.100 0.004 0.000 0.789 183 G HN 0.174 nan 8.290 nan 0.000 0.531 184 L N -0.101 121.167 121.223 0.075 0.000 2.766 184 L HA 0.396 4.718 4.340 -0.029 0.000 0.242 184 L C 0.435 177.331 176.870 0.045 0.000 1.136 184 L CA -0.181 54.711 54.840 0.085 0.000 0.933 184 L CB 0.246 42.336 42.059 0.053 0.000 1.241 184 L HN 0.037 nan 8.230 nan 0.000 0.522 185 L N 2.088 123.330 121.223 0.032 0.000 2.371 185 L HA 0.324 4.646 4.340 -0.029 0.000 0.272 185 L C -1.782 175.088 176.870 0.001 0.000 1.124 185 L CA -1.743 53.100 54.840 0.006 0.000 0.816 185 L CB 0.442 42.494 42.059 -0.011 0.000 1.129 185 L HN -0.131 nan 8.230 nan 0.000 0.448 186 P HA 0.061 nan 4.420 nan 0.000 0.275 186 P C -0.014 177.271 177.300 -0.025 0.000 1.266 186 P CA -0.510 62.584 63.100 -0.010 0.000 0.793 186 P CB 0.646 32.336 31.700 -0.018 0.000 1.074 187 E N -0.752 119.432 120.200 -0.026 0.000 2.152 187 E HA -0.046 4.287 4.350 -0.029 0.000 0.192 187 E C 0.652 177.224 176.600 -0.048 0.000 0.983 187 E CA 0.313 56.693 56.400 -0.033 0.000 0.818 187 E CB -0.165 29.519 29.700 -0.027 0.000 0.758 187 E HN 0.259 nan 8.360 nan 0.000 0.467 188 S N -0.164 115.499 115.700 -0.062 0.000 2.525 188 S HA 0.330 4.783 4.470 -0.029 0.000 0.290 188 S C 0.269 174.820 174.600 -0.083 0.000 1.152 188 S CA -0.860 57.289 58.200 -0.084 0.000 1.072 188 S CB 1.068 64.194 63.200 -0.123 0.000 1.027 188 S HN 0.335 nan 8.310 nan 0.000 0.500 189 L N 2.835 124.019 121.223 -0.064 0.000 2.872 189 L HA 0.331 4.653 4.340 -0.029 0.000 0.245 189 L C -0.143 176.754 176.870 0.044 0.000 1.211 189 L CA -0.326 54.502 54.840 -0.020 0.000 1.013 189 L CB -0.084 41.967 42.059 -0.014 0.000 1.326 189 L HN 0.539 nan 8.230 nan 0.000 0.525 190 D N 1.233 121.571 120.400 -0.104 0.000 2.443 190 D HA 0.211 4.834 4.640 -0.029 0.000 0.239 190 D C -0.419 175.790 176.300 -0.151 0.000 1.136 190 D CA 0.752 54.624 54.000 -0.212 0.000 0.879 190 D CB 0.745 41.185 40.800 -0.601 0.000 1.195 190 D HN 0.131 nan 8.370 nan 0.000 0.443 191 Y N -1.421 118.831 120.300 -0.080 0.000 2.705 191 Y HA 0.627 5.160 4.550 -0.028 0.000 0.332 191 Y C -1.486 174.425 175.900 0.019 0.000 1.221 191 Y CA -1.442 56.615 58.100 -0.072 0.000 1.059 191 Y CB 1.079 39.541 38.460 0.003 0.000 1.298 191 Y HN 0.225 nan 8.280 nan 0.000 0.459 192 W N 0.701 122.284 121.300 0.472 0.000 2.689 192 W HA 0.640 5.281 4.660 -0.030 0.000 0.340 192 W C -0.837 175.950 176.519 0.446 0.000 1.060 192 W CA -0.764 56.791 57.345 0.350 0.000 1.218 192 W CB 2.340 31.978 29.460 0.296 0.000 1.410 192 W HN 0.711 nan 8.180 nan 0.000 0.528 193 T N 2.662 117.580 114.554 0.607 0.000 2.933 193 T HA 0.655 4.988 4.350 -0.029 0.000 0.305 193 T C -1.738 173.219 174.700 0.429 0.000 1.092 193 T CA -0.232 62.137 62.100 0.448 0.000 1.008 193 T CB 1.284 70.361 68.868 0.348 0.000 1.102 193 T HN 0.315 nan 8.240 nan 0.000 0.469 194 Y N 2.131 122.578 120.300 0.244 0.000 2.592 194 Y HA 0.763 5.295 4.550 -0.030 0.000 0.334 194 Y C -3.237 172.799 175.900 0.228 0.000 1.136 194 Y CA -2.555 55.665 58.100 0.199 0.000 1.042 194 Y CB 0.828 39.390 38.460 0.171 0.000 1.325 194 Y HN 0.373 nan 8.280 nan 0.000 0.457 195 P HA 0.464 nan 4.420 nan 0.000 0.287 195 P C -0.428 176.987 177.300 0.193 0.000 1.281 195 P CA 0.444 63.606 63.100 0.103 0.000 0.781 195 P CB 1.761 33.542 31.700 0.135 0.000 0.903 196 G N 1.857 110.750 108.800 0.155 0.000 3.107 196 G HA2 0.666 4.608 3.960 -0.029 0.000 0.233 196 G HA3 0.666 4.608 3.960 -0.029 0.000 0.233 196 G C -0.913 174.181 174.900 0.323 0.000 1.168 196 G CA -0.391 44.925 45.100 0.360 0.000 0.801 196 G HN 0.619 nan 8.290 nan 0.000 0.605 197 S N -1.609 114.359 115.700 0.446 0.000 2.732 197 S HA 0.726 5.179 4.470 -0.029 0.000 0.293 197 S C -0.582 174.260 174.600 0.403 0.000 1.159 197 S CA -0.769 57.617 58.200 0.310 0.000 0.847 197 S CB 0.997 64.320 63.200 0.206 0.000 1.169 197 S HN 0.583 nan 8.310 nan 0.000 0.501 198 L N 1.346 122.704 121.223 0.224 0.000 2.452 198 L HA 0.307 4.629 4.340 -0.029 0.000 0.267 198 L C 1.647 178.649 176.870 0.221 0.000 1.188 198 L CA 0.083 55.054 54.840 0.219 0.000 0.821 198 L CB 0.935 43.036 42.059 0.070 0.000 1.102 198 L HN 1.108 nan 8.230 nan 0.000 0.470 199 T N -3.762 110.953 114.554 0.268 0.000 3.069 199 T HA 0.093 4.425 4.350 -0.029 0.000 0.252 199 T C 0.469 175.243 174.700 0.123 0.000 1.053 199 T CA 0.063 62.296 62.100 0.222 0.000 0.964 199 T CB -0.200 68.812 68.868 0.240 0.000 1.005 199 T HN 0.705 nan 8.240 nan 0.000 0.532 200 T N -0.813 113.655 114.554 -0.142 0.000 2.907 200 T HA 0.650 4.983 4.350 -0.029 0.000 0.292 200 T C -3.355 170.736 174.700 -1.014 0.000 1.043 200 T CA -2.458 59.197 62.100 -0.742 0.000 1.003 200 T CB 1.744 70.275 68.868 -0.562 0.000 1.084 200 T HN -0.240 nan 8.240 nan 0.000 0.483 201 P HA 0.115 nan 4.420 nan 0.000 0.266 201 P C -1.537 175.166 177.300 -0.995 0.000 1.193 201 P CA -1.016 61.026 63.100 -1.765 0.000 0.770 201 P CB 0.090 30.094 31.700 -2.828 0.000 0.836 202 P HA 0.021 nan 4.420 nan 0.000 0.247 202 P C 0.174 177.250 177.300 -0.372 0.000 1.225 202 P CA 0.367 63.118 63.100 -0.582 0.000 0.768 202 P CB -0.151 31.454 31.700 -0.159 0.000 1.020 203 L N -2.718 118.282 121.223 -0.372 0.000 3.839 203 L HA -0.212 4.111 4.340 -0.029 0.000 0.416 203 L C 0.442 177.287 176.870 -0.041 0.000 1.195 203 L CA 0.088 54.831 54.840 -0.162 0.000 0.946 203 L CB -2.362 39.620 42.059 -0.129 0.000 1.891 203 L HN 0.086 nan 8.230 nan 0.000 0.963 204 L N 0.734 121.929 121.223 -0.046 0.000 2.490 204 L HA -0.000 4.322 4.340 -0.029 0.000 0.274 204 L C 1.256 178.138 176.870 0.021 0.000 1.201 204 L CA 0.427 55.257 54.840 -0.017 0.000 0.869 204 L CB 0.154 42.183 42.059 -0.050 0.000 1.123 204 L HN 0.174 nan 8.230 nan 0.000 0.484 205 E N 2.624 122.842 120.200 0.030 0.000 2.110 205 E HA 0.072 4.405 4.350 -0.029 0.000 0.300 205 E C 0.226 176.844 176.600 0.030 0.000 1.278 205 E CA -0.247 56.188 56.400 0.058 0.000 1.365 205 E CB 0.056 29.795 29.700 0.066 0.000 1.283 205 E HN 0.721 nan 8.360 nan 0.000 0.490 206 C N -1.260 118.048 119.300 0.013 0.000 3.255 206 C HA 0.408 4.850 4.460 -0.029 0.000 0.282 206 C C 0.445 175.425 174.990 -0.017 0.000 1.441 206 C CA -0.670 58.336 59.018 -0.019 0.000 1.785 206 C CB -1.021 26.675 27.740 -0.073 0.000 2.583 206 C HN 0.140 nan 8.230 nan 0.000 0.615 207 V N 1.824 121.727 119.914 -0.019 0.000 2.459 207 V HA 0.476 4.578 4.120 -0.029 0.000 0.295 207 V C 0.079 176.068 176.094 -0.175 0.000 1.029 207 V CA 0.311 62.523 62.300 -0.145 0.000 0.874 207 V CB 1.771 33.414 31.823 -0.300 0.000 0.985 207 V HN 0.428 nan 8.190 nan 0.000 0.438 208 T N 4.440 118.844 114.554 -0.250 0.000 2.781 208 T HA 0.309 4.642 4.350 -0.029 0.000 0.305 208 T C -0.543 173.941 174.700 -0.360 0.000 1.001 208 T CA -0.067 61.898 62.100 -0.225 0.000 0.950 208 T CB 0.079 68.823 68.868 -0.208 0.000 0.955 208 T HN 0.565 nan 8.240 nan 0.000 0.471 209 W N 3.641 124.721 121.300 -0.367 0.000 2.272 209 W HA 0.545 5.186 4.660 -0.033 0.000 0.318 209 W C 0.061 176.444 176.519 -0.226 0.000 1.255 209 W CA -0.713 56.417 57.345 -0.359 0.000 1.200 209 W CB 0.550 29.608 29.460 -0.671 0.000 1.170 209 W HN 0.453 nan 8.180 nan 0.000 0.549 210 I N 4.789 125.399 120.570 0.067 0.000 2.493 210 I HA 0.178 4.331 4.170 -0.029 0.000 0.279 210 I C -0.861 175.327 176.117 0.118 0.000 1.045 210 I CA -0.843 60.459 61.300 0.003 0.000 1.106 210 I CB 0.815 38.637 38.000 -0.296 0.000 1.216 210 I HN -0.090 nan 8.210 nan 0.000 0.459 211 V N 6.789 126.860 119.914 0.262 0.000 2.370 211 V HA 0.371 4.473 4.120 -0.029 0.000 0.279 211 V C 0.395 176.658 176.094 0.282 0.000 1.029 211 V CA -0.591 61.831 62.300 0.204 0.000 0.870 211 V CB 1.579 33.528 31.823 0.212 0.000 0.984 211 V HN 0.487 nan 8.190 nan 0.000 0.451 212 L N 4.367 125.641 121.223 0.086 0.000 2.416 212 L HA 0.283 4.606 4.340 -0.029 0.000 0.272 212 L C 1.680 178.592 176.870 0.070 0.000 1.161 212 L CA -0.078 54.789 54.840 0.044 0.000 0.845 212 L CB 0.495 42.538 42.059 -0.026 0.000 1.119 212 L HN 0.708 nan 8.230 nan 0.000 0.464 213 K N 2.318 122.596 120.400 -0.203 0.000 2.057 213 K HA -0.107 4.195 4.320 -0.029 0.000 0.206 213 K C 0.692 177.272 176.600 -0.033 0.000 1.050 213 K CA 1.067 57.138 56.287 -0.360 0.000 0.935 213 K CB 0.236 32.178 32.500 -0.930 0.000 0.715 213 K HN 0.635 nan 8.250 nan 0.000 0.439 214 E N 2.295 122.447 120.200 -0.080 0.000 2.130 214 E HA 0.163 4.495 4.350 -0.029 0.000 0.284 214 E C -2.375 174.245 176.600 0.034 0.000 1.018 214 E CA -2.592 53.795 56.400 -0.021 0.000 0.817 214 E CB 1.054 30.710 29.700 -0.073 0.000 1.078 214 E HN 0.139 nan 8.360 nan 0.000 0.396 215 P HA 0.190 nan 4.420 nan 0.000 0.278 215 P C -0.233 177.101 177.300 0.058 0.000 1.266 215 P CA -0.346 62.785 63.100 0.052 0.000 0.807 215 P CB 0.899 32.598 31.700 -0.003 0.000 1.094 216 I N -2.733 117.880 120.570 0.072 0.000 2.707 216 I HA 0.560 4.713 4.170 -0.029 0.000 0.309 216 I C -0.315 175.859 176.117 0.094 0.000 1.001 216 I CA -0.822 60.524 61.300 0.077 0.000 1.129 216 I CB 1.837 39.888 38.000 0.084 0.000 1.308 216 I HN 0.057 nan 8.210 nan 0.000 0.466 217 S N 3.239 118.986 115.700 0.078 0.000 2.525 217 S HA 0.711 5.164 4.470 -0.029 0.000 0.290 217 S C -0.246 174.386 174.600 0.055 0.000 1.152 217 S CA -0.662 57.580 58.200 0.071 0.000 1.072 217 S CB 1.778 65.011 63.200 0.054 0.000 1.027 217 S HN 0.651 nan 8.310 nan 0.000 0.500 218 V N 0.280 120.215 119.914 0.034 0.000 3.040 218 V HA 0.881 4.984 4.120 -0.029 0.000 0.312 218 V C 0.050 176.123 176.094 -0.034 0.000 1.115 218 V CA -1.143 61.150 62.300 -0.012 0.000 0.998 218 V CB 1.573 33.357 31.823 -0.065 0.000 1.042 218 V HN 0.862 nan 8.190 nan 0.000 0.433 219 S N 0.898 116.563 115.700 -0.058 0.000 2.617 219 S HA 0.306 4.758 4.470 -0.029 0.000 0.269 219 S C 1.391 175.938 174.600 -0.088 0.000 1.292 219 S CA 0.385 58.551 58.200 -0.056 0.000 1.010 219 S CB 1.292 64.465 63.200 -0.046 0.000 0.944 219 S HN 1.524 nan 8.310 nan 0.000 0.536 220 S N 0.942 116.604 115.700 -0.062 0.000 2.383 220 S HA -0.173 4.279 4.470 -0.029 0.000 0.229 220 S C 1.473 176.017 174.600 -0.094 0.000 1.030 220 S CA 1.846 60.006 58.200 -0.066 0.000 1.002 220 S CB -0.837 62.341 63.200 -0.036 0.000 0.829 220 S HN 0.809 nan 8.310 nan 0.000 0.467 221 E N 1.115 121.264 120.200 -0.085 0.000 2.106 221 E HA -0.083 4.250 4.350 -0.029 0.000 0.192 221 E C 2.368 178.881 176.600 -0.145 0.000 0.984 221 E CA 1.186 57.532 56.400 -0.091 0.000 0.806 221 E CB -0.278 29.385 29.700 -0.062 0.000 0.750 221 E HN 0.647 nan 8.360 nan 0.000 0.458 222 Q N 0.103 119.794 119.800 -0.183 0.000 2.046 222 Q HA -0.092 4.230 4.340 -0.029 0.000 0.200 222 Q C 2.276 177.952 176.000 -0.541 0.000 0.975 222 Q CA 1.507 57.137 55.803 -0.289 0.000 0.836 222 Q CB -0.066 28.521 28.738 -0.252 0.000 0.896 222 Q HN 0.188 nan 8.270 nan 0.000 0.428 223 V N 1.300 120.901 119.914 -0.522 0.000 2.490 223 V HA -0.239 3.863 4.120 -0.029 0.000 0.250 223 V C 2.215 178.056 176.094 -0.421 0.000 1.061 223 V CA 1.298 63.201 62.300 -0.662 0.000 1.064 223 V CB -0.540 31.084 31.823 -0.332 0.000 0.670 223 V HN 0.333 nan 8.190 nan 0.000 0.461 224 L N -0.474 120.605 121.223 -0.239 0.000 2.079 224 L HA -0.242 4.081 4.340 -0.029 0.000 0.210 224 L C 2.605 179.403 176.870 -0.120 0.000 1.081 224 L CA 1.623 56.388 54.840 -0.124 0.000 0.752 224 L CB -0.411 41.599 42.059 -0.082 0.000 0.896 224 L HN 0.254 nan 8.230 nan 0.000 0.433 225 K N -0.797 119.501 120.400 -0.171 0.000 2.097 225 K HA -0.145 4.158 4.320 -0.029 0.000 0.206 225 K C 1.809 178.378 176.600 -0.051 0.000 1.049 225 K CA 1.274 57.495 56.287 -0.109 0.000 0.933 225 K CB -0.163 32.270 32.500 -0.113 0.000 0.717 225 K HN 0.045 nan 8.250 nan 0.000 0.442 226 F N 0.941 120.632 119.950 -0.433 0.000 2.171 226 F HA -0.096 4.420 4.527 -0.018 0.000 0.300 226 F C 1.663 177.204 175.800 -0.431 0.000 1.090 226 F CA 1.159 58.708 58.000 -0.753 0.000 1.293 226 F CB -0.606 37.501 39.000 -1.488 0.000 1.013 226 F HN -0.012 nan 8.300 nan 0.000 0.486 227 R N -0.046 120.460 120.500 0.009 0.000 2.357 227 R HA -0.102 4.221 4.340 -0.029 0.000 0.202 227 R C 1.324 177.699 176.300 0.126 0.000 1.047 227 R CA 0.498 56.719 56.100 0.202 0.000 1.034 227 R CB -0.160 30.246 30.300 0.178 0.000 0.875 227 R HN 0.043 nan 8.270 nan 0.000 0.473 228 K N 0.013 120.443 120.400 0.050 0.000 2.367 228 K HA 0.175 4.477 4.320 -0.029 0.000 0.194 228 K C 0.351 176.959 176.600 0.013 0.000 1.027 228 K CA 0.154 56.454 56.287 0.022 0.000 1.075 228 K CB 0.355 32.847 32.500 -0.013 0.000 0.845 228 K HN 0.030 nan 8.250 nan 0.000 0.529 229 L N 0.827 122.067 121.223 0.029 0.000 2.472 229 L HA 0.122 4.444 4.340 -0.029 0.000 0.260 229 L C 0.038 176.906 176.870 -0.003 0.000 1.209 229 L CA 0.003 54.852 54.840 0.014 0.000 0.817 229 L CB 0.460 42.563 42.059 0.074 0.000 1.106 229 L HN 0.175 nan 8.230 nan 0.000 0.479 230 N N -0.335 118.356 118.700 -0.015 0.000 2.269 230 N HA 0.269 4.991 4.740 -0.029 0.000 0.304 230 N C -0.073 175.452 175.510 0.024 0.000 1.072 230 N CA -0.687 52.361 53.050 -0.003 0.000 0.802 230 N CB 1.741 40.251 38.487 0.039 0.000 1.348 230 N HN 0.357 nan 8.380 nan 0.000 0.484 231 F N 0.567 120.570 119.950 0.088 0.000 2.293 231 F HA -0.042 4.446 4.527 -0.065 0.000 0.297 231 F C 1.634 177.451 175.800 0.028 0.000 1.089 231 F CA 0.324 58.367 58.000 0.071 0.000 1.377 231 F CB -0.206 38.844 39.000 0.083 0.000 1.051 231 F HN 0.499 nan 8.300 nan 0.000 0.511 232 N N 0.874 119.707 118.700 0.222 0.000 2.444 232 N HA 0.151 4.873 4.740 -0.029 0.000 0.255 232 N C 0.443 175.987 175.510 0.058 0.000 1.255 232 N CA 0.333 53.449 53.050 0.110 0.000 0.933 232 N CB 0.788 39.329 38.487 0.090 0.000 1.143 232 N HN 0.106 nan 8.380 nan 0.000 0.453 233 G N -0.492 108.323 108.800 0.025 0.000 2.562 233 G HA2 0.109 4.051 3.960 -0.029 0.000 0.275 233 G HA3 0.109 4.051 3.960 -0.029 0.000 0.275 233 G C -0.365 174.539 174.900 0.006 0.000 1.196 233 G CA -0.576 44.527 45.100 0.005 0.000 0.908 233 G HN 0.765 nan 8.290 nan 0.000 0.524 234 E N -0.754 119.444 120.200 -0.003 0.000 2.413 234 E HA 0.319 4.651 4.350 -0.029 0.000 0.263 234 E C 1.423 178.022 176.600 -0.001 0.000 1.015 234 E CA 0.938 57.336 56.400 -0.003 0.000 0.916 234 E CB 0.143 29.838 29.700 -0.009 0.000 0.947 234 E HN 1.003 nan 8.360 nan 0.000 0.440 235 G N 3.238 112.039 108.800 0.002 0.000 2.212 235 G HA2 -0.311 3.632 3.960 -0.029 0.000 0.266 235 G HA3 -0.311 3.632 3.960 -0.029 0.000 0.266 235 G C 0.078 174.981 174.900 0.005 0.000 0.978 235 G CA 0.669 45.770 45.100 0.002 0.000 0.632 235 G HN 0.598 nan 8.290 nan 0.000 0.537 236 E N 0.590 120.796 120.200 0.009 0.000 2.267 236 E HA 0.497 4.830 4.350 -0.029 0.000 0.258 236 E C -2.405 174.209 176.600 0.022 0.000 1.074 236 E CA -2.074 54.334 56.400 0.013 0.000 0.915 236 E CB 0.738 30.446 29.700 0.013 0.000 1.186 236 E HN 0.105 nan 8.360 nan 0.000 0.439 237 P HA -0.021 nan 4.420 nan 0.000 0.268 237 P C -0.953 176.378 177.300 0.052 0.000 1.204 237 P CA 0.191 63.312 63.100 0.034 0.000 0.768 237 P CB 0.392 32.112 31.700 0.032 0.000 0.842 238 E N 2.671 122.903 120.200 0.054 0.000 2.299 238 E HA 0.022 4.355 4.350 -0.029 0.000 0.272 238 E C -0.612 176.046 176.600 0.098 0.000 1.043 238 E CA 0.021 56.462 56.400 0.069 0.000 0.895 238 E CB 0.242 29.974 29.700 0.054 0.000 1.011 238 E HN 0.356 nan 8.360 nan 0.000 0.432 239 E N 4.695 124.979 120.200 0.140 0.000 2.182 239 E HA 0.225 4.557 4.350 -0.029 0.000 0.258 239 E C -0.662 176.065 176.600 0.212 0.000 0.879 239 E CA -0.541 55.988 56.400 0.215 0.000 0.754 239 E CB 1.324 31.210 29.700 0.310 0.000 1.162 239 E HN 0.518 nan 8.360 nan 0.000 0.419 240 L N 3.131 124.447 121.223 0.156 0.000 2.453 240 L HA 0.171 4.494 4.340 -0.029 0.000 0.272 240 L C 0.626 177.438 176.870 -0.097 0.000 1.182 240 L CA 0.253 55.133 54.840 0.067 0.000 0.858 240 L CB 0.310 42.428 42.059 0.098 0.000 1.120 240 L HN 0.513 nan 8.230 nan 0.000 0.474 241 M N 5.958 125.347 119.600 -0.351 0.000 2.557 241 M HA 0.335 4.798 4.480 -0.029 0.000 0.328 241 M C -0.838 175.315 176.300 -0.245 0.000 1.423 241 M CA -0.327 54.391 55.300 -0.970 0.000 1.418 241 M CB -0.088 32.148 32.600 -0.607 0.000 1.381 241 M HN 0.462 nan 8.290 nan 0.000 0.467 242 V N 1.000 120.802 119.914 -0.188 0.000 3.114 242 V HA 0.559 4.661 4.120 -0.029 0.000 0.308 242 V C -0.450 175.652 176.094 0.013 0.000 1.168 242 V CA -0.967 61.344 62.300 0.018 0.000 1.015 242 V CB 1.954 33.909 31.823 0.220 0.000 1.050 242 V HN 0.748 nan 8.190 nan 0.000 0.433 243 D N 2.170 122.596 120.400 0.044 0.000 2.699 243 D HA -0.152 4.470 4.640 -0.029 0.000 0.239 243 D C 0.238 176.332 176.300 -0.343 0.000 1.136 243 D CA 1.395 55.453 54.000 0.096 0.000 0.668 243 D CB -0.925 39.926 40.800 0.086 0.000 1.060 243 D HN 1.075 nan 8.370 nan 0.000 0.429 244 N N 0.437 118.875 118.700 -0.438 0.000 3.052 244 N HA 0.079 4.802 4.740 -0.029 0.000 0.302 244 N C -0.134 175.052 175.510 -0.541 0.000 1.332 244 N CA -0.551 51.851 53.050 -1.080 0.000 1.129 244 N CB -0.450 37.623 38.487 -0.691 0.000 1.436 244 N HN 0.436 nan 8.380 nan 0.000 0.536 245 W N -0.515 120.601 121.300 -0.308 0.000 2.844 245 W HA 0.539 5.181 4.660 -0.030 0.000 0.340 245 W C -0.557 176.033 176.519 0.118 0.000 1.093 245 W CA -1.065 56.277 57.345 -0.005 0.000 1.212 245 W CB 0.779 30.251 29.460 0.020 0.000 1.422 245 W HN -0.100 nan 8.180 nan 0.000 0.515 246 R N 2.975 123.655 120.500 0.299 0.000 2.368 246 R HA 0.471 4.793 4.340 -0.029 0.000 0.302 246 R C -2.318 174.090 176.300 0.181 0.000 1.002 246 R CA -1.443 54.719 56.100 0.104 0.000 0.929 246 R CB 1.356 31.718 30.300 0.105 0.000 1.073 246 R HN 0.093 nan 8.270 nan 0.000 0.464 247 P HA 0.037 nan 4.420 nan 0.000 0.272 247 P C -1.130 176.187 177.300 0.028 0.000 1.240 247 P CA -0.148 63.046 63.100 0.156 0.000 0.791 247 P CB 0.686 32.410 31.700 0.040 0.000 0.978 248 A N 2.125 124.948 122.820 0.005 0.000 2.511 248 A HA 0.138 4.441 4.320 -0.029 0.000 0.242 248 A C 0.190 177.728 177.584 -0.075 0.000 1.069 248 A CA 0.177 52.169 52.037 -0.076 0.000 0.763 248 A CB -0.368 18.581 19.000 -0.085 0.000 1.001 248 A HN 0.396 nan 8.150 nan 0.000 0.498 249 Q N 1.689 121.434 119.800 -0.093 0.000 2.215 249 Q HA 0.470 4.792 4.340 -0.029 0.000 0.256 249 Q C -2.395 173.560 176.000 -0.074 0.000 0.972 249 Q CA -2.063 53.698 55.803 -0.069 0.000 0.889 249 Q CB 0.752 29.464 28.738 -0.043 0.000 1.281 249 Q HN 0.618 nan 8.270 nan 0.000 0.456 250 P HA -0.018 nan 4.420 nan 0.000 0.268 250 P C 0.534 177.803 177.300 -0.051 0.000 1.204 250 P CA -0.192 62.875 63.100 -0.054 0.000 0.768 250 P CB 0.830 32.505 31.700 -0.041 0.000 0.842 251 L N 3.683 124.866 121.223 -0.066 0.000 2.056 251 L HA -0.136 4.186 4.340 -0.029 0.000 0.207 251 L C 1.457 178.315 176.870 -0.020 0.000 1.078 251 L CA 1.681 56.481 54.840 -0.066 0.000 0.749 251 L CB -0.956 41.050 42.059 -0.088 0.000 0.901 251 L HN 0.570 nan 8.230 nan 0.000 0.433 252 K N -1.269 119.121 120.400 -0.016 0.000 1.844 252 K HA -0.345 3.957 4.320 -0.029 0.000 0.160 252 K C 0.427 177.033 176.600 0.010 0.000 1.448 252 K CA 1.730 58.017 56.287 0.000 0.000 0.446 252 K CB -1.428 31.078 32.500 0.010 0.000 0.635 252 K HN 0.310 nan 8.250 nan 0.000 0.848 253 N N 2.360 121.074 118.700 0.023 0.000 2.906 253 N HA 0.075 4.798 4.740 -0.029 0.000 0.282 253 N C -0.724 174.813 175.510 0.046 0.000 1.293 253 N CA 0.308 53.376 53.050 0.030 0.000 1.059 253 N CB 0.064 38.570 38.487 0.032 0.000 1.388 253 N HN 0.150 nan 8.380 nan 0.000 0.533 254 R N 0.125 120.652 120.500 0.044 0.000 2.744 254 R HA 0.343 4.665 4.340 -0.029 0.000 0.279 254 R C -0.835 175.498 176.300 0.055 0.000 0.977 254 R CA -0.756 55.386 56.100 0.070 0.000 0.906 254 R CB 2.021 32.387 30.300 0.109 0.000 1.197 254 R HN 0.191 nan 8.270 nan 0.000 0.463 255 Q N 2.818 122.666 119.800 0.080 0.000 2.316 255 Q HA 0.427 4.749 4.340 -0.029 0.000 0.264 255 Q C -1.033 175.034 176.000 0.112 0.000 0.987 255 Q CA -0.622 55.223 55.803 0.070 0.000 0.852 255 Q CB 1.509 30.284 28.738 0.063 0.000 1.287 255 Q HN 0.548 nan 8.270 nan 0.000 0.448 256 I N 4.455 125.078 120.570 0.088 0.000 2.321 256 I HA 0.302 4.455 4.170 -0.029 0.000 0.291 256 I C -0.115 176.094 176.117 0.153 0.000 0.998 256 I CA -0.617 60.770 61.300 0.144 0.000 1.227 256 I CB 0.975 39.001 38.000 0.042 0.000 1.368 256 I HN 0.343 nan 8.210 nan 0.000 0.466 257 K N 5.214 125.733 120.400 0.198 0.000 2.118 257 K HA 0.813 5.115 4.320 -0.029 0.000 0.254 257 K C -0.658 176.044 176.600 0.169 0.000 0.961 257 K CA -0.684 55.680 56.287 0.129 0.000 0.876 257 K CB 2.336 34.887 32.500 0.084 0.000 1.077 257 K HN 0.621 nan 8.250 nan 0.000 0.440 258 A N 0.500 123.322 122.820 0.003 0.000 2.365 258 A HA 0.357 4.660 4.320 -0.029 0.000 0.318 258 A C 0.632 178.013 177.584 -0.339 0.000 1.091 258 A CA -0.586 51.326 52.037 -0.208 0.000 0.763 258 A CB 1.025 19.744 19.000 -0.467 0.000 1.248 258 A HN 0.723 nan 8.150 nan 0.000 0.442 259 S N 0.389 115.807 115.700 -0.470 0.000 2.593 259 S HA 0.336 4.789 4.470 -0.029 0.000 0.217 259 S C 0.102 174.721 174.600 0.031 0.000 0.966 259 S CA 0.257 58.215 58.200 -0.403 0.000 0.914 259 S CB -0.753 61.876 63.200 -0.951 0.000 0.776 259 S HN 1.204 nan 8.310 nan 0.000 0.523 260 F N 0.672 120.613 119.950 -0.014 0.000 2.613 260 F HA 0.871 5.381 4.527 -0.030 0.000 0.314 260 F C -0.708 175.083 175.800 -0.015 0.000 1.075 260 F CA -1.557 56.444 58.000 0.002 0.000 0.945 260 F CB 1.199 40.103 39.000 -0.160 0.000 1.310 260 F HN 0.054 nan 8.300 nan 0.000 0.467 261 K N 0.000 120.241 120.400 -0.265 0.000 2.780 261 K HA 0.000 4.303 4.320 -0.029 0.000 0.191 261 K CA 0.000 56.048 56.287 -0.399 0.000 0.838 261 K CB 0.000 32.003 32.500 -0.828 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543