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 3efi_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 0.000 175.348 175.328 0.034 0.000 0.993 4 H CA 0.000 56.058 56.048 0.017 0.000 1.023 4 H CB 0.000 29.764 29.762 0.004 0.000 1.292 5 W N 1.708 123.098 121.300 0.150 0.000 2.137 5 W HA 0.489 5.142 4.660 -0.012 0.000 0.344 5 W C -0.403 176.137 176.519 0.037 0.000 1.286 5 W CA 0.457 57.822 57.345 0.033 0.000 1.240 5 W CB -0.231 29.089 29.460 -0.233 0.000 1.141 5 W HN 0.696 nan 8.180 nan 0.000 0.579 6 G N 1.207 110.158 108.800 0.251 0.000 2.677 6 G HA2 0.364 4.293 3.960 -0.053 0.000 0.283 6 G HA3 0.364 4.293 3.960 -0.053 0.000 0.283 6 G C -1.620 173.261 174.900 -0.032 0.000 1.221 6 G CA -0.707 44.349 45.100 -0.073 0.000 0.851 6 G HN 0.486 nan 8.290 nan 0.000 0.504 7 Y N 0.691 121.010 120.300 0.031 0.000 2.500 7 Y HA 0.422 4.932 4.550 -0.066 0.000 0.246 7 Y C 1.717 177.571 175.900 -0.076 0.000 1.146 7 Y CA -0.019 58.089 58.100 0.013 0.000 1.230 7 Y CB 1.055 39.498 38.460 -0.027 0.000 1.214 7 Y HN 0.636 nan 8.280 nan 0.000 0.526 8 G N 0.167 108.980 108.800 0.022 0.000 2.563 8 G HA2 0.072 4.001 3.960 -0.053 0.000 0.283 8 G HA3 0.072 4.001 3.960 -0.053 0.000 0.283 8 G C 0.836 175.720 174.900 -0.028 0.000 1.309 8 G CA -0.367 44.736 45.100 0.005 0.000 1.022 8 G HN 0.177 nan 8.290 nan 0.000 0.501 9 K N -1.259 119.098 120.400 -0.073 0.000 2.074 9 K HA -0.190 4.098 4.320 -0.053 0.000 0.209 9 K C 1.934 178.340 176.600 -0.324 0.000 1.048 9 K CA 2.025 58.177 56.287 -0.225 0.000 0.926 9 K CB -0.165 32.114 32.500 -0.368 0.000 0.713 9 K HN 0.656 nan 8.250 nan 0.000 0.444 10 H N -1.680 117.340 119.070 -0.082 0.000 2.648 10 H HA 0.115 4.638 4.556 -0.055 0.000 0.265 10 H C 0.370 175.330 175.328 -0.615 0.000 0.961 10 H CA 0.715 56.577 56.048 -0.310 0.000 1.185 10 H CB 0.455 30.109 29.762 -0.179 0.000 1.449 10 H HN 0.393 nan 8.280 nan 0.000 0.523 11 N N -0.445 118.145 118.700 -0.184 0.000 2.167 11 N HA 0.108 4.817 4.740 -0.053 0.000 0.234 11 N C 0.654 176.296 175.510 0.220 0.000 1.312 11 N CA 0.219 53.249 53.050 -0.034 0.000 0.861 11 N CB 0.056 38.563 38.487 0.033 0.000 1.217 11 N HN 0.152 nan 8.380 nan 0.000 0.504 12 G N 1.164 110.035 108.800 0.118 0.000 2.535 12 G HA2 0.330 4.259 3.960 -0.053 0.000 0.282 12 G HA3 0.330 4.259 3.960 -0.053 0.000 0.282 12 G C -1.530 173.007 174.900 -0.606 0.000 1.350 12 G CA -1.245 43.818 45.100 -0.063 0.000 1.039 12 G HN -0.098 nan 8.290 nan 0.000 0.509 13 P HA -0.131 nan 4.420 nan 0.000 0.217 13 P C 1.593 178.396 177.300 -0.828 0.000 1.148 13 P CA 1.081 63.105 63.100 -1.793 0.000 0.834 13 P CB 0.260 31.297 31.700 -1.104 0.000 0.783 14 E N -1.920 118.004 120.200 -0.459 0.000 2.338 14 E HA -0.152 4.166 4.350 -0.053 0.000 0.197 14 E C 1.579 178.051 176.600 -0.214 0.000 1.007 14 E CA 0.958 57.180 56.400 -0.297 0.000 0.849 14 E CB -0.514 28.999 29.700 -0.311 0.000 0.774 14 E HN 0.537 nan 8.360 nan 0.000 0.506 15 H N -2.227 116.808 119.070 -0.058 0.000 2.654 15 H HA 0.006 4.531 4.556 -0.051 0.000 0.264 15 H C 1.335 176.767 175.328 0.173 0.000 0.954 15 H CA 0.015 56.108 56.048 0.074 0.000 1.199 15 H CB 0.157 29.966 29.762 0.079 0.000 1.446 15 H HN 0.210 nan 8.280 nan 0.000 0.516 16 W N 1.935 123.335 121.300 0.167 0.000 2.350 16 W HA -0.154 4.475 4.660 -0.051 0.000 0.289 16 W C 2.424 179.028 176.519 0.142 0.000 1.215 16 W CA 1.401 58.842 57.345 0.161 0.000 1.236 16 W CB -1.265 28.239 29.460 0.072 0.000 1.130 16 W HN 0.576 nan 8.180 nan 0.000 0.541 17 H N -0.737 118.501 119.070 0.280 0.000 2.457 17 H HA -0.065 4.459 4.556 -0.052 0.000 0.297 17 H C 1.861 177.246 175.328 0.095 0.000 1.092 17 H CA 1.928 58.075 56.048 0.166 0.000 1.309 17 H CB -0.565 29.245 29.762 0.081 0.000 1.382 17 H HN 0.037 nan 8.280 nan 0.000 0.535 18 K N 0.178 120.244 120.400 -0.557 0.000 2.001 18 K HA -0.112 4.176 4.320 -0.053 0.000 0.208 18 K C 1.530 177.979 176.600 -0.253 0.000 1.048 18 K CA 1.558 57.603 56.287 -0.402 0.000 0.932 18 K CB 0.052 32.348 32.500 -0.340 0.000 0.715 18 K HN 0.313 nan 8.250 nan 0.000 0.437 19 D N -0.542 119.678 120.400 -0.299 0.000 2.234 19 D HA -0.022 4.586 4.640 -0.053 0.000 0.205 19 D C -0.169 175.591 176.300 -0.900 0.000 0.962 19 D CA 0.895 54.514 54.000 -0.635 0.000 0.855 19 D CB 0.264 40.522 40.800 -0.904 0.000 0.951 19 D HN 0.045 nan 8.370 nan 0.000 0.500 20 F N 0.344 120.280 119.950 -0.024 0.000 2.550 20 F HA 0.282 4.776 4.527 -0.055 0.000 0.348 20 F C -1.645 174.179 175.800 0.040 0.000 1.219 20 F CA -2.109 55.882 58.000 -0.015 0.000 1.203 20 F CB 1.658 40.615 39.000 -0.072 0.000 1.436 20 F HN -0.205 nan 8.300 nan 0.000 0.541 21 P HA -0.201 nan 4.420 nan 0.000 0.221 21 P C 1.969 179.355 177.300 0.142 0.000 1.145 21 P CA 1.276 64.455 63.100 0.132 0.000 0.795 21 P CB 0.626 32.369 31.700 0.072 0.000 0.775 22 I N -0.568 120.086 120.570 0.139 0.000 2.800 22 I HA -0.223 3.915 4.170 -0.053 0.000 0.266 22 I C 1.975 178.169 176.117 0.127 0.000 1.249 22 I CA 0.703 62.072 61.300 0.116 0.000 1.458 22 I CB -0.223 37.836 38.000 0.098 0.000 1.093 22 I HN -0.107 nan 8.210 nan 0.000 0.466 23 A N 0.381 123.308 122.820 0.178 0.000 2.024 23 A HA -0.214 4.075 4.320 -0.053 0.000 0.220 23 A C 1.984 179.641 177.584 0.121 0.000 1.164 23 A CA 1.420 53.568 52.037 0.186 0.000 0.643 23 A CB -0.313 18.858 19.000 0.284 0.000 0.806 23 A HN 0.449 nan 8.150 nan 0.000 0.451 24 K N -0.094 120.366 120.400 0.099 0.000 2.493 24 K HA 0.229 4.517 4.320 -0.053 0.000 0.207 24 K C 0.919 177.546 176.600 0.044 0.000 1.033 24 K CA 0.073 56.385 56.287 0.043 0.000 1.161 24 K CB 0.478 32.983 32.500 0.008 0.000 0.873 24 K HN 0.405 nan 8.250 nan 0.000 0.491 25 G N 0.793 109.630 108.800 0.063 0.000 2.570 25 G HA2 -0.029 3.899 3.960 -0.053 0.000 0.276 25 G HA3 -0.029 3.899 3.960 -0.053 0.000 0.276 25 G C 0.533 175.466 174.900 0.055 0.000 1.346 25 G CA -0.327 44.808 45.100 0.059 0.000 1.034 25 G HN 0.082 nan 8.290 nan 0.000 0.512 26 E N -0.591 119.643 120.200 0.057 0.000 2.442 26 E HA -0.009 4.309 4.350 -0.053 0.000 0.195 26 E C 1.385 178.033 176.600 0.081 0.000 1.030 26 E CA 0.322 56.757 56.400 0.058 0.000 0.869 26 E CB 0.292 30.023 29.700 0.051 0.000 0.857 26 E HN 0.643 nan 8.360 nan 0.000 0.505 27 R N 0.315 120.876 120.500 0.101 0.000 2.647 27 R HA 0.256 4.564 4.340 -0.053 0.000 0.295 27 R C -0.103 176.304 176.300 0.179 0.000 1.267 27 R CA -0.406 55.783 56.100 0.149 0.000 1.386 27 R CB 0.299 30.687 30.300 0.147 0.000 1.309 27 R HN -0.229 nan 8.270 nan 0.000 0.692 28 Q N 0.890 120.778 119.800 0.147 0.000 2.306 28 Q HA 0.375 4.683 4.340 -0.053 0.000 0.241 28 Q C -0.438 175.668 176.000 0.176 0.000 0.948 28 Q CA -0.013 55.879 55.803 0.149 0.000 0.886 28 Q CB 2.005 30.804 28.738 0.102 0.000 1.227 28 Q HN 0.330 nan 8.270 nan 0.000 0.457 29 S N 1.795 117.595 115.700 0.167 0.000 2.599 29 S HA 0.633 5.071 4.470 -0.053 0.000 0.294 29 S C -2.364 172.225 174.600 -0.020 0.000 1.094 29 S CA -1.114 57.131 58.200 0.075 0.000 0.931 29 S CB 2.145 65.418 63.200 0.121 0.000 1.093 29 S HN 0.447 nan 8.310 nan 0.000 0.488 30 P HA 0.456 nan 4.420 nan 0.000 0.289 30 P C -0.910 176.206 177.300 -0.307 0.000 1.299 30 P CA -0.402 62.337 63.100 -0.601 0.000 0.766 30 P CB 0.531 31.719 31.700 -0.854 0.000 1.226 31 V N -4.266 115.459 119.914 -0.316 0.000 3.130 31 V HA 0.533 4.621 4.120 -0.053 0.000 0.310 31 V C -0.688 175.320 176.094 -0.142 0.000 1.158 31 V CA -1.125 61.044 62.300 -0.218 0.000 1.029 31 V CB 1.434 33.035 31.823 -0.371 0.000 1.057 31 V HN 0.409 nan 8.190 nan 0.000 0.436 32 D N 1.128 121.448 120.400 -0.132 0.000 2.351 32 D HA 0.375 4.984 4.640 -0.053 0.000 0.251 32 D C -0.270 175.921 176.300 -0.181 0.000 1.137 32 D CA 0.025 53.955 54.000 -0.116 0.000 0.879 32 D CB 0.739 41.480 40.800 -0.099 0.000 1.181 32 D HN 0.629 nan 8.370 nan 0.000 0.448 33 I N 3.341 123.782 120.570 -0.216 0.000 2.281 33 I HA 0.123 4.261 4.170 -0.053 0.000 0.293 33 I C -0.037 175.867 176.117 -0.356 0.000 1.085 33 I CA -0.447 60.623 61.300 -0.382 0.000 1.257 33 I CB 0.879 38.483 38.000 -0.660 0.000 1.430 33 I HN 0.393 nan 8.210 nan 0.000 0.489 34 D N 4.431 124.679 120.400 -0.253 0.000 2.393 34 D HA 0.047 4.656 4.640 -0.053 0.000 0.232 34 D C 1.588 177.789 176.300 -0.165 0.000 1.192 34 D CA -0.174 53.732 54.000 -0.157 0.000 0.882 34 D CB 0.956 41.710 40.800 -0.078 0.000 1.038 34 D HN 0.650 nan 8.370 nan 0.000 0.499 35 T N 0.988 115.419 114.554 -0.205 0.000 2.849 35 T HA -0.234 4.084 4.350 -0.053 0.000 0.270 35 T C 1.425 176.024 174.700 -0.167 0.000 1.066 35 T CA 1.011 63.012 62.100 -0.165 0.000 1.130 35 T CB -0.234 68.554 68.868 -0.132 0.000 0.864 35 T HN 0.493 nan 8.240 nan 0.000 0.481 36 H N 0.497 119.585 119.070 0.030 0.000 2.547 36 H HA 0.202 4.727 4.556 -0.052 0.000 0.266 36 H C 1.561 176.898 175.328 0.015 0.000 0.988 36 H CA 1.093 57.159 56.048 0.031 0.000 1.147 36 H CB 0.087 29.861 29.762 0.020 0.000 1.365 36 H HN 0.471 nan 8.280 nan 0.000 0.589 37 T N -0.397 114.201 114.554 0.074 0.000 2.990 37 T HA 0.257 4.575 4.350 -0.053 0.000 0.249 37 T C 1.136 175.854 174.700 0.029 0.000 1.039 37 T CA 0.129 62.254 62.100 0.041 0.000 1.036 37 T CB 0.349 69.223 68.868 0.010 0.000 0.994 37 T HN 0.297 nan 8.240 nan 0.000 0.489 38 A N 1.945 124.780 122.820 0.025 0.000 2.425 38 A HA 0.530 4.819 4.320 -0.053 0.000 0.249 38 A C 0.164 177.781 177.584 0.056 0.000 1.084 38 A CA -0.182 51.890 52.037 0.058 0.000 0.781 38 A CB 0.303 19.380 19.000 0.128 0.000 1.019 38 A HN 0.261 nan 8.150 nan 0.000 0.490 39 K N 1.863 122.289 120.400 0.043 0.000 2.221 39 K HA 0.329 4.618 4.320 -0.053 0.000 0.258 39 K C -1.040 175.555 176.600 -0.009 0.000 0.944 39 K CA -0.588 55.712 56.287 0.022 0.000 0.823 39 K CB 1.041 33.549 32.500 0.014 0.000 1.113 39 K HN 0.739 nan 8.250 nan 0.000 0.431 40 Y N 2.926 123.143 120.300 -0.139 0.000 2.717 40 Y HA -0.054 4.464 4.550 -0.053 0.000 0.330 40 Y C -0.294 175.538 175.900 -0.113 0.000 1.217 40 Y CA 0.369 58.353 58.100 -0.192 0.000 1.506 40 Y CB 0.646 38.996 38.460 -0.183 0.000 1.268 40 Y HN 0.542 nan 8.280 nan 0.000 0.561 41 D N 8.525 128.450 120.400 -0.791 0.000 2.464 41 D HA 0.282 4.891 4.640 -0.053 0.000 0.243 41 D C -2.174 173.616 176.300 -0.850 0.000 1.104 41 D CA -2.537 51.082 54.000 -0.636 0.000 0.883 41 D CB 1.698 42.335 40.800 -0.272 0.000 1.050 41 D HN 0.345 nan 8.370 nan 0.000 0.524 42 P HA -0.081 nan 4.420 nan 0.000 0.225 42 P C 1.181 178.357 177.300 -0.208 0.000 1.148 42 P CA 0.658 63.465 63.100 -0.488 0.000 0.779 42 P CB 0.221 31.778 31.700 -0.237 0.000 0.780 43 S N -1.344 114.245 115.700 -0.186 0.000 2.527 43 S HA 0.021 4.460 4.470 -0.053 0.000 0.222 43 S C 0.765 175.330 174.600 -0.059 0.000 0.985 43 S CA -0.075 58.070 58.200 -0.091 0.000 0.921 43 S CB -1.157 62.000 63.200 -0.071 0.000 0.772 43 S HN 0.025 nan 8.310 nan 0.000 0.529 44 L N 2.369 123.547 121.223 -0.074 0.000 2.462 44 L HA 0.270 4.578 4.340 -0.053 0.000 0.272 44 L C 0.232 177.117 176.870 0.026 0.000 1.166 44 L CA -0.454 54.388 54.840 0.002 0.000 0.880 44 L CB 0.339 42.415 42.059 0.028 0.000 1.142 44 L HN 0.054 nan 8.230 nan 0.000 0.473 45 K N 4.491 124.912 120.400 0.035 0.000 2.219 45 K HA 0.255 4.544 4.320 -0.053 0.000 0.258 45 K C -2.218 174.417 176.600 0.058 0.000 1.008 45 K CA -1.161 55.145 56.287 0.031 0.000 0.928 45 K CB -0.017 32.490 32.500 0.012 0.000 0.983 45 K HN 0.239 nan 8.250 nan 0.000 0.484 46 P HA 0.007 nan 4.420 nan 0.000 0.269 46 P C -0.516 176.804 177.300 0.033 0.000 1.215 46 P CA -0.273 62.863 63.100 0.059 0.000 0.780 46 P CB 0.481 32.198 31.700 0.028 0.000 0.898 47 L N 1.569 122.821 121.223 0.047 0.000 2.349 47 L HA 0.267 4.576 4.340 -0.053 0.000 0.275 47 L C 0.354 177.164 176.870 -0.099 0.000 1.115 47 L CA 0.060 54.859 54.840 -0.068 0.000 0.820 47 L CB 0.802 42.794 42.059 -0.112 0.000 1.135 47 L HN 0.361 nan 8.230 nan 0.000 0.445 48 S N 3.681 119.293 115.700 -0.147 0.000 2.640 48 S HA 0.453 4.892 4.470 -0.053 0.000 0.320 48 S C -0.790 173.671 174.600 -0.233 0.000 1.097 48 S CA -0.632 57.476 58.200 -0.154 0.000 1.092 48 S CB 0.934 64.066 63.200 -0.113 0.000 0.988 48 S HN 0.325 nan 8.310 nan 0.000 0.470 49 V N 5.163 124.905 119.914 -0.286 0.000 2.318 49 V HA 0.438 4.527 4.120 -0.053 0.000 0.271 49 V C -0.013 175.824 176.094 -0.429 0.000 1.030 49 V CA -0.535 61.476 62.300 -0.482 0.000 0.844 49 V CB 1.105 32.578 31.823 -0.584 0.000 1.015 49 V HN 0.861 nan 8.190 nan 0.000 0.460 50 S N 4.693 120.189 115.700 -0.340 0.000 2.426 50 S HA 0.455 4.893 4.470 -0.053 0.000 0.236 50 S C 0.127 174.760 174.600 0.053 0.000 1.368 50 S CA -0.435 57.688 58.200 -0.129 0.000 1.154 50 S CB 0.045 63.207 63.200 -0.064 0.000 1.037 50 S HN 0.751 nan 8.310 nan 0.000 0.481 51 Y N 1.083 121.359 120.300 -0.041 0.000 2.507 51 Y HA 0.017 4.537 4.550 -0.050 0.000 0.254 51 Y C 2.014 177.902 175.900 -0.020 0.000 1.171 51 Y CA -0.661 57.416 58.100 -0.038 0.000 1.238 51 Y CB 0.357 38.789 38.460 -0.047 0.000 1.148 51 Y HN 0.568 nan 8.280 nan 0.000 0.525 52 D N 0.468 120.938 120.400 0.117 0.000 2.149 52 D HA -0.239 4.370 4.640 -0.053 0.000 0.194 52 D C 0.917 177.254 176.300 0.062 0.000 1.001 52 D CA 1.336 55.376 54.000 0.065 0.000 0.849 52 D CB -0.212 40.607 40.800 0.032 0.000 0.939 52 D HN 0.378 nan 8.370 nan 0.000 0.449 53 Q N 0.509 120.351 119.800 0.069 0.000 2.222 53 Q HA 0.389 4.697 4.340 -0.053 0.000 0.206 53 Q C 0.401 176.453 176.000 0.085 0.000 0.877 53 Q CA -0.145 55.696 55.803 0.062 0.000 0.958 53 Q CB 0.696 29.464 28.738 0.050 0.000 1.075 53 Q HN 0.314 nan 8.270 nan 0.000 0.483 54 A N 1.464 124.345 122.820 0.102 0.000 2.540 54 A HA 0.207 4.496 4.320 -0.053 0.000 0.239 54 A C 0.107 177.831 177.584 0.234 0.000 1.061 54 A CA 0.474 52.599 52.037 0.147 0.000 0.758 54 A CB 0.200 19.246 19.000 0.076 0.000 0.991 54 A HN 0.127 nan 8.150 nan 0.000 0.502 55 T N 2.582 117.330 114.554 0.322 0.000 2.977 55 T HA 0.430 4.748 4.350 -0.053 0.000 0.346 55 T C 0.266 175.055 174.700 0.150 0.000 1.140 55 T CA -0.031 62.192 62.100 0.205 0.000 1.040 55 T CB 0.369 69.311 68.868 0.123 0.000 1.046 55 T HN 0.949 nan 8.240 nan 0.000 0.494 56 S N 3.001 118.659 115.700 -0.070 0.000 2.585 56 S HA 0.476 4.915 4.470 -0.053 0.000 0.273 56 S C 0.824 175.280 174.600 -0.240 0.000 1.339 56 S CA -0.733 57.152 58.200 -0.525 0.000 1.028 56 S CB 0.754 63.630 63.200 -0.540 0.000 0.906 56 S HN 0.589 nan 8.310 nan 0.000 0.528 57 L N 0.339 121.419 121.223 -0.239 0.000 2.663 57 L HA 0.506 4.815 4.340 -0.053 0.000 0.218 57 L C 1.091 177.933 176.870 -0.047 0.000 1.043 57 L CA -0.087 54.693 54.840 -0.100 0.000 0.876 57 L CB 0.184 42.202 42.059 -0.068 0.000 1.263 57 L HN 0.729 nan 8.230 nan 0.000 0.486 58 R N 0.067 120.535 120.500 -0.054 0.000 2.664 58 R HA 0.513 4.822 4.340 -0.053 0.000 0.266 58 R C -2.130 174.127 176.300 -0.071 0.000 1.046 58 R CA -0.526 55.564 56.100 -0.017 0.000 0.885 58 R CB 2.629 32.901 30.300 -0.046 0.000 1.254 58 R HN -0.006 nan 8.270 nan 0.000 0.465 59 I N 4.178 124.678 120.570 -0.116 0.000 2.465 59 I HA 0.474 4.613 4.170 -0.053 0.000 0.291 59 I C -1.704 174.320 176.117 -0.154 0.000 1.014 59 I CA -1.136 60.017 61.300 -0.245 0.000 1.093 59 I CB 1.677 39.315 38.000 -0.604 0.000 1.267 59 I HN 0.577 nan 8.210 nan 0.000 0.431 60 L N 8.194 129.366 121.223 -0.085 0.000 2.381 60 L HA 0.517 4.826 4.340 -0.053 0.000 0.274 60 L C -1.089 175.796 176.870 0.025 0.000 0.988 60 L CA -0.273 54.543 54.840 -0.040 0.000 0.824 60 L CB 1.601 43.640 42.059 -0.033 0.000 1.263 60 L HN 0.589 nan 8.230 nan 0.000 0.410 61 N N 2.981 121.688 118.700 0.011 0.000 2.420 61 N HA 0.141 4.849 4.740 -0.053 0.000 0.249 61 N C -0.096 175.428 175.510 0.023 0.000 1.033 61 N CA -0.138 52.945 53.050 0.054 0.000 0.944 61 N CB 0.675 39.173 38.487 0.018 0.000 1.113 61 N HN 0.778 nan 8.380 nan 0.000 0.502 62 N N 3.033 121.757 118.700 0.041 0.000 2.268 62 N HA 0.154 4.863 4.740 -0.053 0.000 0.204 62 N C 1.016 176.458 175.510 -0.112 0.000 1.124 62 N CA 0.287 53.339 53.050 0.003 0.000 0.838 62 N CB 0.055 38.576 38.487 0.058 0.000 0.994 62 N HN 0.634 nan 8.380 nan 0.000 0.489 63 G N -0.315 108.413 108.800 -0.121 0.000 2.199 63 G HA2 -0.304 3.625 3.960 -0.053 0.000 0.254 63 G HA3 -0.304 3.625 3.960 -0.053 0.000 0.254 63 G C 0.609 175.306 174.900 -0.338 0.000 0.982 63 G CA 0.618 45.560 45.100 -0.263 0.000 0.632 63 G HN 0.560 nan 8.290 nan 0.000 0.529 64 H N -0.830 118.339 119.070 0.165 0.000 2.824 64 H HA 0.640 5.201 4.556 0.007 0.000 0.238 64 H C 1.326 176.814 175.328 0.267 0.000 0.931 64 H CA 1.250 57.470 56.048 0.287 0.000 1.090 64 H CB 0.685 30.544 29.762 0.162 0.000 1.433 64 H HN 1.024 nan 8.280 nan 0.000 0.437 65 A N 0.904 123.873 122.820 0.248 0.000 2.594 65 A HA 0.528 4.816 4.320 -0.053 0.000 0.307 65 A C -1.783 175.921 177.584 0.199 0.000 1.203 65 A CA -0.651 51.470 52.037 0.139 0.000 0.644 65 A CB 0.525 19.526 19.000 0.000 0.000 1.349 65 A HN 0.108 nan 8.150 nan 0.000 0.510 66 F N -0.084 119.983 119.950 0.195 0.000 2.520 66 F HA 0.722 5.204 4.527 -0.075 0.000 0.322 66 F C -0.623 175.209 175.800 0.054 0.000 1.103 66 F CA -0.963 57.067 58.000 0.050 0.000 0.926 66 F CB 1.200 40.156 39.000 -0.073 0.000 1.154 66 F HN 0.459 nan 8.300 nan 0.000 0.453 67 N N 2.231 121.001 118.700 0.116 0.000 2.419 67 N HA 0.499 5.207 4.740 -0.053 0.000 0.277 67 N C -1.476 173.968 175.510 -0.110 0.000 1.006 67 N CA -0.864 52.187 53.050 0.002 0.000 0.923 67 N CB 2.297 40.773 38.487 -0.019 0.000 1.140 67 N HN 0.439 nan 8.380 nan 0.000 0.488 68 V N 2.714 122.406 119.914 -0.370 0.000 2.385 68 V HA 0.156 4.244 4.120 -0.053 0.000 0.269 68 V C 0.083 175.926 176.094 -0.418 0.000 1.043 68 V CA -0.312 61.643 62.300 -0.575 0.000 0.906 68 V CB 0.747 31.874 31.823 -1.161 0.000 0.995 68 V HN 0.656 nan 8.190 nan 0.000 0.467 69 E N 3.940 123.952 120.200 -0.313 0.000 2.242 69 E HA 0.638 4.956 4.350 -0.053 0.000 0.275 69 E C -1.301 175.098 176.600 -0.336 0.000 1.002 69 E CA -0.377 55.927 56.400 -0.160 0.000 0.841 69 E CB 1.791 31.431 29.700 -0.100 0.000 1.109 69 E HN 0.501 nan 8.360 nan 0.000 0.394 70 F N 0.517 120.462 119.950 -0.008 0.000 2.579 70 F HA 0.186 4.682 4.527 -0.052 0.000 0.324 70 F C 0.120 175.945 175.800 0.042 0.000 1.058 70 F CA -1.046 56.968 58.000 0.022 0.000 0.944 70 F CB 1.409 40.416 39.000 0.011 0.000 1.245 70 F HN 0.296 nan 8.300 nan 0.000 0.477 71 D N 1.593 122.127 120.400 0.223 0.000 2.336 71 D HA 0.093 4.702 4.640 -0.053 0.000 0.249 71 D C -0.103 176.317 176.300 0.201 0.000 1.213 71 D CA -0.138 53.963 54.000 0.168 0.000 0.870 71 D CB 0.568 41.438 40.800 0.117 0.000 1.076 71 D HN 0.551 nan 8.370 nan 0.000 0.483 72 D N 0.924 121.460 120.400 0.226 0.000 2.501 72 D HA -0.047 4.561 4.640 -0.053 0.000 0.226 72 D C 0.797 177.270 176.300 0.289 0.000 1.198 72 D CA -0.224 53.934 54.000 0.264 0.000 0.830 72 D CB -0.362 40.706 40.800 0.446 0.000 1.014 72 D HN 0.180 nan 8.370 nan 0.000 0.496 73 S N -1.289 114.532 115.700 0.202 0.000 2.603 73 S HA 0.092 4.531 4.470 -0.053 0.000 0.220 73 S C 0.657 175.335 174.600 0.129 0.000 0.967 73 S CA -0.094 58.210 58.200 0.174 0.000 0.920 73 S CB -0.009 63.264 63.200 0.123 0.000 0.773 73 S HN 0.281 nan 8.310 nan 0.000 0.529 74 Q N -0.140 119.720 119.800 0.101 0.000 2.590 74 Q HA 0.326 4.634 4.340 -0.053 0.000 0.295 74 Q C -2.022 173.993 176.000 0.025 0.000 0.973 74 Q CA -0.942 54.895 55.803 0.058 0.000 0.768 74 Q CB 1.207 29.974 28.738 0.050 0.000 1.479 74 Q HN 0.093 nan 8.270 nan 0.000 0.419 75 D N 1.615 122.014 120.400 -0.002 0.000 2.344 75 D HA 0.138 4.747 4.640 -0.053 0.000 0.253 75 D C 0.067 176.368 176.300 0.003 0.000 1.255 75 D CA 0.568 54.551 54.000 -0.027 0.000 0.894 75 D CB 0.782 41.560 40.800 -0.037 0.000 1.067 75 D HN 0.342 nan 8.370 nan 0.000 0.492 76 K N 0.715 121.124 120.400 0.014 0.000 2.567 76 K HA 0.293 4.581 4.320 -0.053 0.000 0.199 76 K C 0.003 176.638 176.600 0.059 0.000 1.412 76 K CA -0.124 56.188 56.287 0.041 0.000 1.020 76 K CB 1.054 33.591 32.500 0.062 0.000 1.487 76 K HN 0.231 nan 8.250 nan 0.000 0.531 77 A N 2.298 125.148 122.820 0.050 0.000 2.483 77 A HA 0.513 4.802 4.320 -0.053 0.000 0.308 77 A C -0.605 177.080 177.584 0.169 0.000 1.291 77 A CA -0.588 51.521 52.037 0.120 0.000 0.774 77 A CB 0.533 19.449 19.000 -0.140 0.000 1.134 77 A HN 0.028 nan 8.150 nan 0.000 0.471 78 V N 0.458 120.479 119.914 0.179 0.000 2.914 78 V HA 0.776 4.864 4.120 -0.053 0.000 0.314 78 V C -0.646 175.440 176.094 -0.014 0.000 1.084 78 V CA -1.001 61.350 62.300 0.085 0.000 0.963 78 V CB 1.876 33.690 31.823 -0.014 0.000 1.025 78 V HN 0.677 nan 8.190 nan 0.000 0.432 79 L N 3.818 124.972 121.223 -0.115 0.000 2.322 79 L HA 0.756 5.064 4.340 -0.053 0.000 0.281 79 L C -0.241 176.518 176.870 -0.185 0.000 1.014 79 L CA -0.441 54.217 54.840 -0.302 0.000 0.815 79 L CB 1.739 43.397 42.059 -0.668 0.000 1.247 79 L HN 1.106 nan 8.230 nan 0.000 0.421 80 K N 2.499 122.789 120.400 -0.182 0.000 2.507 80 K HA 0.836 5.124 4.320 -0.053 0.000 0.284 80 K C -0.159 176.360 176.600 -0.135 0.000 1.038 80 K CA -0.244 55.976 56.287 -0.111 0.000 0.903 80 K CB 1.697 34.164 32.500 -0.055 0.000 1.531 80 K HN 0.654 nan 8.250 nan 0.000 0.430 81 G N -0.453 108.294 108.800 -0.089 0.000 2.642 81 G HA2 0.149 4.077 3.960 -0.053 0.000 0.231 81 G HA3 0.149 4.077 3.960 -0.053 0.000 0.231 81 G C 0.617 175.460 174.900 -0.095 0.000 1.338 81 G CA 0.442 45.500 45.100 -0.071 0.000 0.883 81 G HN 1.799 nan 8.290 nan 0.000 0.570 82 G N -0.629 108.151 108.800 -0.033 0.000 2.651 82 G HA2 -0.101 3.827 3.960 -0.053 0.000 0.315 82 G HA3 -0.101 3.827 3.960 -0.053 0.000 0.315 82 G C -0.259 174.653 174.900 0.019 0.000 1.258 82 G CA 1.871 46.992 45.100 0.034 0.000 1.002 82 G HN 1.587 nan 8.290 nan 0.000 0.551 83 P HA 0.249 nan 4.420 nan 0.000 0.249 83 P C 0.634 177.904 177.300 -0.050 0.000 1.229 83 P CA 0.369 63.467 63.100 -0.003 0.000 0.788 83 P CB 0.020 31.728 31.700 0.012 0.000 1.072 84 L N 0.519 121.682 121.223 -0.100 0.000 2.334 84 L HA 0.365 4.674 4.340 -0.053 0.000 0.277 84 L C 0.208 177.093 176.870 0.024 0.000 1.075 84 L CA -0.576 54.216 54.840 -0.081 0.000 0.804 84 L CB 0.512 42.442 42.059 -0.214 0.000 1.174 84 L HN -0.267 nan 8.230 nan 0.000 0.438 85 D N 2.134 122.595 120.400 0.102 0.000 2.233 85 D HA 0.543 5.151 4.640 -0.053 0.000 0.240 85 D C 0.574 176.934 176.300 0.100 0.000 1.074 85 D CA 0.488 54.532 54.000 0.073 0.000 0.838 85 D CB 1.827 42.656 40.800 0.048 0.000 1.124 85 D HN 0.769 nan 8.370 nan 0.000 0.475 86 G N 2.372 111.191 108.800 0.033 0.000 2.553 86 G HA2 -0.186 3.743 3.960 -0.053 0.000 0.242 86 G HA3 -0.186 3.743 3.960 -0.053 0.000 0.242 86 G C -0.474 174.439 174.900 0.021 0.000 1.277 86 G CA -0.378 44.710 45.100 -0.020 0.000 0.910 86 G HN 0.554 nan 8.290 nan 0.000 0.576 87 T N 0.502 115.007 114.554 -0.082 0.000 2.824 87 T HA 0.629 4.948 4.350 -0.053 0.000 0.282 87 T C -1.148 173.447 174.700 -0.175 0.000 0.993 87 T CA -0.095 61.966 62.100 -0.065 0.000 0.967 87 T CB 1.456 70.252 68.868 -0.121 0.000 0.960 87 T HN 0.517 nan 8.240 nan 0.000 0.441 88 Y N 1.516 121.700 120.300 -0.193 0.000 2.350 88 Y HA 0.501 5.019 4.550 -0.054 0.000 0.338 88 Y C 0.771 176.537 175.900 -0.224 0.000 0.961 88 Y CA -1.135 56.841 58.100 -0.206 0.000 1.100 88 Y CB 1.541 39.909 38.460 -0.152 0.000 1.179 88 Y HN 0.285 nan 8.280 nan 0.000 0.454 89 R N 2.570 122.845 120.500 -0.374 0.000 2.368 89 R HA 0.351 4.660 4.340 -0.053 0.000 0.302 89 R C -1.059 175.119 176.300 -0.203 0.000 1.002 89 R CA -1.168 54.702 56.100 -0.384 0.000 0.929 89 R CB 1.392 31.195 30.300 -0.828 0.000 1.073 89 R HN 0.531 nan 8.270 nan 0.000 0.464 90 L N 4.236 125.419 121.223 -0.067 0.000 2.462 90 L HA 0.068 4.377 4.340 -0.053 0.000 0.272 90 L C 0.647 177.447 176.870 -0.116 0.000 1.166 90 L CA 0.855 55.505 54.840 -0.318 0.000 0.880 90 L CB 0.480 42.196 42.059 -0.571 0.000 1.142 90 L HN 0.781 nan 8.230 nan 0.000 0.473 91 I N 2.586 123.168 120.570 0.020 0.000 3.445 91 I HA 0.152 4.291 4.170 -0.053 0.000 0.288 91 I C -0.276 175.962 176.117 0.201 0.000 1.198 91 I CA 0.091 61.514 61.300 0.204 0.000 1.417 91 I CB 0.253 38.437 38.000 0.306 0.000 1.205 91 I HN 0.898 nan 8.210 nan 0.000 0.448 92 Q N 0.268 120.154 119.800 0.143 0.000 2.647 92 Q HA 0.366 4.674 4.340 -0.053 0.000 0.283 92 Q C -1.201 174.927 176.000 0.214 0.000 0.943 92 Q CA -0.827 55.101 55.803 0.207 0.000 0.813 92 Q CB 1.134 29.921 28.738 0.081 0.000 1.477 92 Q HN 0.155 nan 8.270 nan 0.000 0.393 93 F N -1.099 118.980 119.950 0.215 0.000 2.598 93 F HA 0.950 5.450 4.527 -0.046 0.000 0.327 93 F C -0.560 175.258 175.800 0.031 0.000 1.057 93 F CA -0.627 57.398 58.000 0.042 0.000 0.957 93 F CB 1.893 40.865 39.000 -0.046 0.000 1.278 93 F HN 0.872 nan 8.300 nan 0.000 0.484 94 H N -1.018 118.129 119.070 0.128 0.000 2.948 94 H HA 0.569 5.097 4.556 -0.047 0.000 0.315 94 H C -2.341 172.827 175.328 -0.266 0.000 1.360 94 H CA -1.191 54.794 56.048 -0.105 0.000 1.125 94 H CB 1.433 31.132 29.762 -0.104 0.000 1.844 94 H HN 0.661 nan 8.280 nan 0.000 0.529 95 F N -0.045 119.827 119.950 -0.130 0.000 2.598 95 F HA 0.499 4.990 4.527 -0.060 0.000 0.327 95 F C 0.279 176.110 175.800 0.051 0.000 1.057 95 F CA -0.641 57.390 58.000 0.050 0.000 0.957 95 F CB 1.770 40.919 39.000 0.249 0.000 1.278 95 F HN 0.413 nan 8.300 nan 0.000 0.484 96 H N -0.032 119.366 119.070 0.547 0.000 2.600 96 H HA 0.389 4.917 4.556 -0.047 0.000 0.357 96 H C -1.454 174.211 175.328 0.561 0.000 1.106 96 H CA -0.896 55.381 56.048 0.382 0.000 1.193 96 H CB 2.161 32.103 29.762 0.301 0.000 1.594 96 H HN 0.818 nan 8.280 nan 0.000 0.526 97 W N 1.219 122.774 121.300 0.426 0.000 3.025 97 W HA 0.658 5.276 4.660 -0.070 0.000 0.343 97 W C -0.839 175.896 176.519 0.359 0.000 1.246 97 W CA -1.345 56.207 57.345 0.346 0.000 1.178 97 W CB 0.475 30.166 29.460 0.385 0.000 1.463 97 W HN 0.699 nan 8.180 nan 0.000 0.578 98 G N -0.159 108.927 108.800 0.478 0.000 2.552 98 G HA2 0.416 4.345 3.960 -0.053 0.000 0.318 98 G HA3 0.416 4.345 3.960 -0.053 0.000 0.318 98 G C 0.291 175.422 174.900 0.385 0.000 1.240 98 G CA -0.400 44.933 45.100 0.388 0.000 1.002 98 G HN 0.951 nan 8.290 nan 0.000 0.493 99 S N -1.424 114.460 115.700 0.305 0.000 2.528 99 S HA 0.286 4.724 4.470 -0.053 0.000 0.219 99 S C 0.593 175.305 174.600 0.186 0.000 0.985 99 S CA 0.056 58.399 58.200 0.238 0.000 0.914 99 S CB -0.312 63.006 63.200 0.197 0.000 0.776 99 S HN 0.316 nan 8.310 nan 0.000 0.526 100 L N 0.687 122.014 121.223 0.173 0.000 2.424 100 L HA 0.467 4.776 4.340 -0.053 0.000 0.258 100 L C -0.248 176.679 176.870 0.094 0.000 0.995 100 L CA -0.909 53.999 54.840 0.115 0.000 0.821 100 L CB 1.762 43.879 42.059 0.097 0.000 1.383 100 L HN -0.186 nan 8.230 nan 0.000 0.410 101 D N 1.397 121.832 120.400 0.058 0.000 2.263 101 D HA -0.096 4.513 4.640 -0.053 0.000 0.208 101 D C 1.786 178.092 176.300 0.010 0.000 0.971 101 D CA 1.363 55.386 54.000 0.038 0.000 0.867 101 D CB 0.071 40.882 40.800 0.019 0.000 0.929 101 D HN 0.835 nan 8.370 nan 0.000 0.492 102 G N -0.023 108.777 108.800 0.000 0.000 2.776 102 G HA2 -0.077 3.852 3.960 -0.053 0.000 0.209 102 G HA3 -0.077 3.852 3.960 -0.053 0.000 0.209 102 G C 0.499 175.349 174.900 -0.084 0.000 1.145 102 G CA 0.150 45.225 45.100 -0.042 0.000 0.791 102 G HN 0.392 nan 8.290 nan 0.000 0.530 103 Q N -3.459 116.293 119.800 -0.080 0.000 2.575 103 Q HA 0.572 4.880 4.340 -0.053 0.000 0.290 103 Q C 0.036 175.875 176.000 -0.269 0.000 0.963 103 Q CA -0.463 55.192 55.803 -0.246 0.000 0.783 103 Q CB 1.437 30.093 28.738 -0.137 0.000 1.467 103 Q HN 0.393 nan 8.270 nan 0.000 0.402 104 G N 0.636 108.995 108.800 -0.735 0.000 3.382 104 G HA2 -0.156 3.773 3.960 -0.053 0.000 0.214 104 G HA3 -0.156 3.773 3.960 -0.053 0.000 0.214 104 G C 0.069 174.766 174.900 -0.339 0.000 1.025 104 G CA 0.110 44.921 45.100 -0.482 0.000 0.869 104 G HN 1.119 nan 8.290 nan 0.000 0.458 105 S N 0.421 115.997 115.700 -0.206 0.000 2.600 105 S HA 0.620 5.059 4.470 -0.053 0.000 0.265 105 S C 0.794 175.390 174.600 -0.007 0.000 1.325 105 S CA 0.574 58.836 58.200 0.104 0.000 1.002 105 S CB 2.140 65.566 63.200 0.376 0.000 0.921 105 S HN 0.361 nan 8.310 nan 0.000 0.554 106 E N 0.425 120.723 120.200 0.164 0.000 2.083 106 E HA 0.050 4.369 4.350 -0.053 0.000 0.193 106 E C -0.168 176.425 176.600 -0.013 0.000 0.950 106 E CA 0.273 56.727 56.400 0.090 0.000 0.849 106 E CB -0.269 29.435 29.700 0.005 0.000 0.827 106 E HN 0.768 nan 8.360 nan 0.000 0.465 107 H N 0.998 120.175 119.070 0.180 0.000 2.871 107 H HA 0.056 4.580 4.556 -0.053 0.000 0.355 107 H C 0.180 175.669 175.328 0.268 0.000 1.092 107 H CA 0.668 56.836 56.048 0.201 0.000 1.420 107 H CB 0.619 30.529 29.762 0.247 0.000 1.400 107 H HN 0.077 nan 8.280 nan 0.000 0.604 108 T N -0.984 113.684 114.554 0.190 0.000 2.930 108 T HA 0.642 4.960 4.350 -0.053 0.000 0.290 108 T C -0.751 173.922 174.700 -0.046 0.000 1.052 108 T CA -1.042 61.072 62.100 0.023 0.000 1.017 108 T CB 1.333 70.168 68.868 -0.056 0.000 1.137 108 T HN 0.279 nan 8.240 nan 0.000 0.511 109 V N 2.237 122.065 119.914 -0.143 0.000 2.409 109 V HA 0.351 4.440 4.120 -0.053 0.000 0.290 109 V C -0.648 175.352 176.094 -0.157 0.000 1.017 109 V CA -0.712 61.476 62.300 -0.187 0.000 0.841 109 V CB 0.784 32.531 31.823 -0.126 0.000 1.003 109 V HN 1.106 nan 8.190 nan 0.000 0.426 110 D N 4.313 124.623 120.400 -0.149 0.000 2.686 110 D HA -0.188 4.421 4.640 -0.053 0.000 0.235 110 D C 0.990 177.237 176.300 -0.088 0.000 1.160 110 D CA 0.998 54.944 54.000 -0.090 0.000 0.645 110 D CB -0.535 40.236 40.800 -0.049 0.000 1.039 110 D HN 0.767 nan 8.370 nan 0.000 0.423 111 K N -2.243 118.097 120.400 -0.100 0.000 3.547 111 K HA -0.251 4.038 4.320 -0.053 0.000 0.309 111 K C 0.414 176.935 176.600 -0.131 0.000 1.324 111 K CA 1.543 57.774 56.287 -0.094 0.000 0.988 111 K CB -1.214 31.245 32.500 -0.068 0.000 1.261 111 K HN 0.611 nan 8.250 nan 0.000 0.444 112 K N 2.059 122.352 120.400 -0.179 0.000 2.339 112 K HA 0.128 4.416 4.320 -0.053 0.000 0.286 112 K C -0.700 175.705 176.600 -0.326 0.000 1.050 112 K CA 0.007 56.130 56.287 -0.274 0.000 0.956 112 K CB 0.431 32.711 32.500 -0.368 0.000 0.990 112 K HN 0.008 nan 8.250 nan 0.000 0.475 113 K N 3.586 123.798 120.400 -0.313 0.000 2.183 113 K HA 0.179 4.468 4.320 -0.053 0.000 0.274 113 K C -0.866 175.529 176.600 -0.342 0.000 1.009 113 K CA -0.596 55.519 56.287 -0.288 0.000 0.888 113 K CB 0.830 33.148 32.500 -0.304 0.000 1.078 113 K HN 0.381 nan 8.250 nan 0.000 0.459 114 Y N 0.144 120.316 120.300 -0.214 0.000 2.340 114 Y HA 0.161 4.679 4.550 -0.053 0.000 0.327 114 Y C 1.490 177.361 175.900 -0.048 0.000 1.321 114 Y CA -0.122 57.910 58.100 -0.112 0.000 1.433 114 Y CB 0.859 39.294 38.460 -0.043 0.000 1.373 114 Y HN 0.729 nan 8.280 nan 0.000 0.538 115 A N 0.689 123.627 122.820 0.195 0.000 2.015 115 A HA 0.348 4.636 4.320 -0.053 0.000 0.219 115 A C 0.809 178.523 177.584 0.217 0.000 1.163 115 A CA 1.623 53.744 52.037 0.139 0.000 0.646 115 A CB -0.575 18.489 19.000 0.107 0.000 0.806 115 A HN 0.768 nan 8.150 nan 0.000 0.448 116 A N -1.795 121.204 122.820 0.298 0.000 2.540 116 A HA 0.661 4.949 4.320 -0.053 0.000 0.291 116 A C -1.045 176.794 177.584 0.426 0.000 1.083 116 A CA -0.131 52.150 52.037 0.406 0.000 0.650 116 A CB 0.665 19.951 19.000 0.476 0.000 1.292 116 A HN 0.248 nan 8.150 nan 0.000 0.435 117 E N -0.155 120.314 120.200 0.448 0.000 2.304 117 E HA 0.520 4.838 4.350 -0.053 0.000 0.277 117 E C -2.081 174.608 176.600 0.148 0.000 0.898 117 E CA -0.637 55.928 56.400 0.275 0.000 0.764 117 E CB 1.816 31.646 29.700 0.216 0.000 1.216 117 E HN 0.806 nan 8.360 nan 0.000 0.419 118 L N 4.398 125.618 121.223 -0.006 0.000 2.289 118 L HA 0.444 4.753 4.340 -0.053 0.000 0.285 118 L C -1.470 175.287 176.870 -0.189 0.000 1.049 118 L CA -0.096 54.526 54.840 -0.362 0.000 0.804 118 L CB 1.046 42.883 42.059 -0.370 0.000 1.195 118 L HN 0.643 nan 8.230 nan 0.000 0.428 119 H N 5.488 124.383 119.070 -0.291 0.000 2.708 119 H HA 0.457 4.980 4.556 -0.054 0.000 0.320 119 H C -1.052 174.160 175.328 -0.193 0.000 0.991 119 H CA -0.838 55.112 56.048 -0.162 0.000 1.243 119 H CB 1.349 31.017 29.762 -0.157 0.000 1.446 119 H HN 0.490 nan 8.280 nan 0.000 0.502 120 L N 4.615 125.878 121.223 0.066 0.000 2.257 120 L HA 0.269 4.577 4.340 -0.053 0.000 0.290 120 L C -0.400 176.448 176.870 -0.037 0.000 1.044 120 L CA -0.647 54.211 54.840 0.031 0.000 0.810 120 L CB 1.103 43.230 42.059 0.113 0.000 1.193 120 L HN 0.353 nan 8.230 nan 0.000 0.425 121 V N 2.955 122.810 119.914 -0.098 0.000 2.439 121 V HA 0.398 4.486 4.120 -0.053 0.000 0.282 121 V C -0.579 175.445 176.094 -0.118 0.000 1.039 121 V CA -0.622 61.684 62.300 0.009 0.000 0.913 121 V CB 1.090 33.019 31.823 0.176 0.000 0.983 121 V HN 0.652 nan 8.190 nan 0.000 0.460 122 H N 3.298 122.460 119.070 0.153 0.000 2.717 122 H HA 0.597 5.123 4.556 -0.050 0.000 0.366 122 H C -0.825 174.713 175.328 0.351 0.000 1.132 122 H CA -0.668 55.481 56.048 0.169 0.000 1.180 122 H CB 1.495 31.307 29.762 0.082 0.000 1.678 122 H HN 0.782 nan 8.280 nan 0.000 0.537 123 W N 1.317 122.837 121.300 0.366 0.000 2.689 123 W HA 0.455 5.082 4.660 -0.054 0.000 0.340 123 W C -0.651 175.876 176.519 0.013 0.000 1.060 123 W CA -0.896 56.599 57.345 0.251 0.000 1.218 123 W CB 0.939 30.544 29.460 0.243 0.000 1.410 123 W HN 0.452 nan 8.180 nan 0.000 0.528 124 N N 2.824 121.522 118.700 -0.004 0.000 2.431 124 N HA 0.023 4.732 4.740 -0.053 0.000 0.265 124 N C 0.435 175.847 175.510 -0.163 0.000 1.184 124 N CA 0.457 53.123 53.050 -0.641 0.000 0.943 124 N CB 0.920 39.037 38.487 -0.616 0.000 1.080 124 N HN 0.527 nan 8.380 nan 0.000 0.477 128 Y N 1.564 121.902 120.300 0.064 0.000 2.458 128 Y HA 0.281 4.799 4.550 -0.053 0.000 0.256 128 Y C 1.724 177.648 175.900 0.040 0.000 1.159 128 Y CA 0.217 58.340 58.100 0.037 0.000 1.261 128 Y CB 1.407 39.867 38.460 -0.002 0.000 1.119 128 Y HN 0.449 nan 8.280 nan 0.000 0.524 129 G N 1.035 109.976 108.800 0.236 0.000 2.550 129 G HA2 -0.367 3.561 3.960 -0.053 0.000 0.233 129 G HA3 -0.367 3.561 3.960 -0.053 0.000 0.233 129 G C -0.075 174.797 174.900 -0.046 0.000 1.170 129 G CA 0.876 46.068 45.100 0.154 0.000 0.693 129 G HN 0.500 nan 8.290 nan 0.000 0.512 130 D N -1.993 118.210 120.400 -0.328 0.000 2.677 130 D HA 0.533 5.142 4.640 -0.053 0.000 0.298 130 D C 0.606 176.345 176.300 -0.934 0.000 1.250 130 D CA -0.221 53.227 54.000 -0.922 0.000 0.888 130 D CB -0.179 40.349 40.800 -0.452 0.000 1.397 130 D HN 0.305 nan 8.370 nan 0.000 0.461 131 F N 0.705 119.922 119.950 -1.221 0.000 2.134 131 F HA 0.097 4.596 4.527 -0.047 0.000 0.299 131 F C 2.122 177.731 175.800 -0.319 0.000 1.097 131 F CA 2.452 60.017 58.000 -0.725 0.000 1.264 131 F CB -0.304 38.373 39.000 -0.538 0.000 1.001 131 F HN 0.488 nan 8.300 nan 0.000 0.479 132 G N 0.254 108.957 108.800 -0.161 0.000 2.408 132 G HA2 -0.206 3.723 3.960 -0.053 0.000 0.217 132 G HA3 -0.206 3.723 3.960 -0.053 0.000 0.217 132 G C 1.715 176.481 174.900 -0.224 0.000 1.150 132 G CA 0.543 45.555 45.100 -0.147 0.000 0.776 132 G HN 0.154 nan 8.290 nan 0.000 0.542 133 K N 0.915 121.191 120.400 -0.208 0.000 2.103 133 K HA 0.175 4.463 4.320 -0.053 0.000 0.204 133 K C 2.857 179.296 176.600 -0.267 0.000 1.052 133 K CA 0.993 57.169 56.287 -0.184 0.000 0.945 133 K CB -0.761 31.683 32.500 -0.093 0.000 0.722 133 K HN 0.234 nan 8.250 nan 0.000 0.443 134 A N 1.378 124.052 122.820 -0.242 0.000 1.908 134 A HA -0.137 4.151 4.320 -0.053 0.000 0.218 134 A C 2.058 179.445 177.584 -0.329 0.000 1.181 134 A CA 1.982 53.901 52.037 -0.197 0.000 0.627 134 A CB -0.766 18.239 19.000 0.007 0.000 0.818 134 A HN 0.163 nan 8.150 nan 0.000 0.445 135 V N -2.818 116.824 119.914 -0.453 0.000 3.623 135 V HA 0.037 4.126 4.120 -0.053 0.000 0.274 135 V C 1.037 176.976 176.094 -0.260 0.000 1.244 135 V CA 1.291 63.357 62.300 -0.390 0.000 1.182 135 V CB -0.934 30.584 31.823 -0.509 0.000 0.925 135 V HN 0.601 nan 8.190 nan 0.000 0.462 136 Q N 0.153 119.790 119.800 -0.272 0.000 2.198 136 Q HA 0.305 4.613 4.340 -0.053 0.000 0.209 136 Q C -0.269 175.582 176.000 -0.248 0.000 0.848 136 Q CA -0.068 55.605 55.803 -0.216 0.000 0.974 136 Q CB 0.622 29.241 28.738 -0.197 0.000 1.115 136 Q HN 0.670 nan 8.270 nan 0.000 0.494 137 Q N 0.280 119.896 119.800 -0.307 0.000 2.365 137 Q HA 0.244 4.553 4.340 -0.053 0.000 0.269 137 Q C -2.089 173.828 176.000 -0.139 0.000 1.061 137 Q CA -2.186 53.425 55.803 -0.321 0.000 0.816 137 Q CB 1.567 29.864 28.738 -0.734 0.000 1.325 137 Q HN -0.100 nan 8.270 nan 0.000 0.446 138 P HA -0.133 nan 4.420 nan 0.000 0.222 138 P C 0.115 177.444 177.300 0.048 0.000 1.147 138 P CA 1.268 64.369 63.100 0.001 0.000 0.790 138 P CB 0.346 32.057 31.700 0.018 0.000 0.780 139 D N -1.241 119.222 120.400 0.104 0.000 2.643 139 D HA 0.156 4.764 4.640 -0.053 0.000 0.244 139 D C 1.537 178.034 176.300 0.328 0.000 1.257 139 D CA -0.567 53.557 54.000 0.208 0.000 0.831 139 D CB -0.915 40.024 40.800 0.232 0.000 1.043 139 D HN 0.016 nan 8.370 nan 0.000 0.488 140 G N 0.067 108.987 108.800 0.200 0.000 2.430 140 G HA2 0.145 4.074 3.960 -0.053 0.000 0.216 140 G HA3 0.145 4.074 3.960 -0.053 0.000 0.216 140 G C 0.591 175.674 174.900 0.305 0.000 1.146 140 G CA 0.219 45.451 45.100 0.220 0.000 0.793 140 G HN 0.299 nan 8.290 nan 0.000 0.537 141 L N -0.289 121.096 121.223 0.268 0.000 2.354 141 L HA 0.753 5.061 4.340 -0.053 0.000 0.264 141 L C -0.693 176.246 176.870 0.115 0.000 1.008 141 L CA -1.166 53.834 54.840 0.266 0.000 0.819 141 L CB 2.487 44.595 42.059 0.082 0.000 1.339 141 L HN 0.023 nan 8.230 nan 0.000 0.420 142 A N 1.840 124.663 122.820 0.004 0.000 2.353 142 A HA 0.747 5.036 4.320 -0.053 0.000 0.299 142 A C -1.131 176.313 177.584 -0.234 0.000 1.089 142 A CA -0.446 51.361 52.037 -0.384 0.000 0.736 142 A CB 1.584 20.048 19.000 -0.893 0.000 1.195 142 A HN 0.333 nan 8.150 nan 0.000 0.447 143 V N 3.239 122.849 119.914 -0.507 0.000 2.417 143 V HA 0.381 4.470 4.120 -0.053 0.000 0.291 143 V C -0.479 175.430 176.094 -0.309 0.000 1.024 143 V CA -0.547 61.457 62.300 -0.493 0.000 0.861 143 V CB 1.363 32.511 31.823 -1.124 0.000 0.985 143 V HN 0.802 nan 8.190 nan 0.000 0.436 144 L N 5.325 126.525 121.223 -0.040 0.000 2.261 144 L HA 0.759 5.067 4.340 -0.053 0.000 0.289 144 L C 0.590 177.537 176.870 0.128 0.000 1.059 144 L CA 0.371 55.220 54.840 0.016 0.000 0.816 144 L CB 0.596 42.685 42.059 0.049 0.000 1.191 144 L HN 0.713 nan 8.230 nan 0.000 0.431 145 G N 6.343 115.255 108.800 0.187 0.000 2.356 145 G HA2 0.639 4.568 3.960 -0.053 0.000 0.322 145 G HA3 0.639 4.568 3.960 -0.053 0.000 0.322 145 G C -0.898 173.967 174.900 -0.058 0.000 1.125 145 G CA -0.446 44.803 45.100 0.248 0.000 0.885 145 G HN 0.593 nan 8.290 nan 0.000 0.467 146 I N 1.528 122.032 120.570 -0.109 0.000 2.499 146 I HA 0.295 4.433 4.170 -0.053 0.000 0.288 146 I C -0.846 175.166 176.117 -0.175 0.000 1.048 146 I CA -0.670 60.533 61.300 -0.163 0.000 1.062 146 I CB 2.151 40.127 38.000 -0.040 0.000 1.238 146 I HN 0.244 nan 8.210 nan 0.000 0.426 147 F N 5.811 125.715 119.950 -0.077 0.000 2.418 147 F HA 0.357 4.852 4.527 -0.053 0.000 0.341 147 F C -0.009 175.721 175.800 -0.116 0.000 1.120 147 F CA -0.328 57.532 58.000 -0.233 0.000 1.232 147 F CB 0.570 39.018 39.000 -0.919 0.000 1.175 147 F HN 0.142 nan 8.300 nan 0.000 0.569 148 L N 3.378 124.738 121.223 0.229 0.000 2.322 148 L HA 0.436 4.745 4.340 -0.053 0.000 0.281 148 L C -0.255 176.761 176.870 0.243 0.000 1.014 148 L CA -0.750 54.212 54.840 0.203 0.000 0.815 148 L CB 1.587 43.775 42.059 0.214 0.000 1.247 148 L HN 0.588 nan 8.230 nan 0.000 0.421 149 K N 1.840 122.364 120.400 0.207 0.000 2.221 149 K HA 0.801 5.090 4.320 -0.053 0.000 0.243 149 K C -1.115 175.538 176.600 0.089 0.000 0.968 149 K CA -0.930 55.477 56.287 0.199 0.000 0.846 149 K CB 1.917 34.560 32.500 0.237 0.000 1.141 149 K HN 0.158 nan 8.250 nan 0.000 0.434 150 V N 1.751 121.697 119.914 0.053 0.000 2.461 150 V HA 0.460 4.548 4.120 -0.053 0.000 0.275 150 V C 0.531 176.633 176.094 0.013 0.000 1.047 150 V CA 0.654 62.959 62.300 0.009 0.000 0.955 150 V CB 0.342 32.162 31.823 -0.005 0.000 0.988 150 V HN 1.107 nan 8.190 nan 0.000 0.471 151 G N 3.639 112.441 108.800 0.004 0.000 3.331 151 G HA2 0.253 4.181 3.960 -0.053 0.000 0.153 151 G HA3 0.253 4.181 3.960 -0.053 0.000 0.153 151 G C -0.028 174.871 174.900 -0.001 0.000 1.216 151 G CA 0.309 45.413 45.100 0.006 0.000 1.426 151 G HN 0.810 nan 8.290 nan 0.000 0.705 152 S N 0.721 116.424 115.700 0.005 0.000 2.576 152 S HA 0.642 5.081 4.470 -0.053 0.000 0.276 152 S C 0.587 175.186 174.600 -0.002 0.000 1.339 152 S CA 0.451 58.652 58.200 0.002 0.000 1.039 152 S CB 1.291 64.496 63.200 0.008 0.000 0.902 152 S HN 1.742 nan 8.310 nan 0.000 0.516 153 A N 1.556 124.373 122.820 -0.005 0.000 2.483 153 A HA 0.389 4.678 4.320 -0.053 0.000 0.238 153 A C 0.350 177.940 177.584 0.010 0.000 1.070 153 A CA -0.278 51.754 52.037 -0.008 0.000 0.770 153 A CB -0.129 18.867 19.000 -0.007 0.000 1.008 153 A HN 0.812 nan 8.150 nan 0.000 0.497 154 K N 2.778 123.188 120.400 0.017 0.000 2.292 154 K HA 0.446 4.734 4.320 -0.053 0.000 0.270 154 K C -2.262 174.378 176.600 0.067 0.000 1.062 154 K CA -2.131 54.185 56.287 0.047 0.000 0.916 154 K CB 1.075 33.616 32.500 0.067 0.000 1.166 154 K HN 0.288 nan 8.250 nan 0.000 0.458 155 P HA -0.086 nan 4.420 nan 0.000 0.216 155 P C 0.874 178.239 177.300 0.109 0.000 1.150 155 P CA 1.039 64.180 63.100 0.069 0.000 0.837 155 P CB 0.265 31.994 31.700 0.048 0.000 0.786 156 G N -0.702 108.171 108.800 0.120 0.000 2.625 156 G HA2 -0.175 3.753 3.960 -0.053 0.000 0.214 156 G HA3 -0.175 3.753 3.960 -0.053 0.000 0.214 156 G C 1.251 176.355 174.900 0.340 0.000 1.132 156 G CA 0.149 45.351 45.100 0.169 0.000 0.782 156 G HN 0.226 nan 8.290 nan 0.000 0.538 157 L N -0.330 121.064 121.223 0.286 0.000 2.477 157 L HA 0.302 4.610 4.340 -0.053 0.000 0.220 157 L C 2.451 179.475 176.870 0.257 0.000 1.106 157 L CA 0.935 55.969 54.840 0.323 0.000 0.851 157 L CB 0.112 42.294 42.059 0.206 0.000 0.994 157 L HN 0.183 nan 8.230 nan 0.000 0.462 158 Q N 0.155 120.076 119.800 0.201 0.000 2.124 158 Q HA -0.203 4.105 4.340 -0.053 0.000 0.202 158 Q C 2.043 178.142 176.000 0.166 0.000 0.977 158 Q CA 1.767 57.651 55.803 0.135 0.000 0.850 158 Q CB -0.021 28.772 28.738 0.092 0.000 0.901 158 Q HN 0.441 nan 8.270 nan 0.000 0.429 159 K N -1.095 119.469 120.400 0.272 0.000 2.097 159 K HA -0.099 4.189 4.320 -0.053 0.000 0.206 159 K C 1.924 178.718 176.600 0.323 0.000 1.049 159 K CA 1.340 57.816 56.287 0.315 0.000 0.933 159 K CB -0.094 32.657 32.500 0.418 0.000 0.717 159 K HN 0.043 nan 8.250 nan 0.000 0.442 160 V N 0.593 120.652 119.914 0.242 0.000 2.270 160 V HA -0.229 3.859 4.120 -0.053 0.000 0.245 160 V C 2.184 178.174 176.094 -0.173 0.000 1.043 160 V CA 1.519 63.774 62.300 -0.075 0.000 1.014 160 V CB -0.351 31.476 31.823 0.006 0.000 0.645 160 V HN 0.083 nan 8.190 nan 0.000 0.447 161 V N 0.308 120.204 119.914 -0.030 0.000 2.332 161 V HA -0.279 3.809 4.120 -0.053 0.000 0.248 161 V C 2.173 178.208 176.094 -0.097 0.000 1.055 161 V CA 2.270 64.534 62.300 -0.061 0.000 1.038 161 V CB -0.673 31.144 31.823 -0.010 0.000 0.651 161 V HN 0.582 nan 8.190 nan 0.000 0.450 162 D N -0.845 119.533 120.400 -0.037 0.000 2.312 162 D HA -0.062 4.546 4.640 -0.053 0.000 0.211 162 D C 1.842 178.106 176.300 -0.060 0.000 0.964 162 D CA 0.765 54.747 54.000 -0.030 0.000 0.877 162 D CB 0.331 41.143 40.800 0.020 0.000 0.924 162 D HN 0.364 nan 8.370 nan 0.000 0.515 163 V N 0.538 120.383 119.914 -0.115 0.000 3.506 163 V HA 0.002 4.091 4.120 -0.053 0.000 0.263 163 V C 2.101 178.037 176.094 -0.263 0.000 1.203 163 V CA 0.333 62.535 62.300 -0.164 0.000 1.133 163 V CB -0.053 31.653 31.823 -0.195 0.000 0.802 163 V HN 0.136 nan 8.190 nan 0.000 0.459 164 L N 0.970 122.002 121.223 -0.319 0.000 2.131 164 L HA -0.153 4.156 4.340 -0.053 0.000 0.210 164 L C 2.296 179.033 176.870 -0.222 0.000 1.092 164 L CA 1.957 56.577 54.840 -0.367 0.000 0.759 164 L CB -0.802 41.010 42.059 -0.412 0.000 0.903 164 L HN 0.534 nan 8.230 nan 0.000 0.435 165 D N -0.951 119.357 120.400 -0.153 0.000 2.264 165 D HA -0.174 4.434 4.640 -0.053 0.000 0.208 165 D C 2.007 178.251 176.300 -0.093 0.000 0.966 165 D CA 1.220 55.159 54.000 -0.102 0.000 0.864 165 D CB -0.349 40.408 40.800 -0.071 0.000 0.933 165 D HN 0.332 nan 8.370 nan 0.000 0.499 166 S N 0.172 115.806 115.700 -0.109 0.000 2.527 166 S HA -0.000 4.438 4.470 -0.053 0.000 0.222 166 S C 1.372 175.912 174.600 -0.100 0.000 0.985 166 S CA 0.003 58.149 58.200 -0.090 0.000 0.921 166 S CB -0.840 62.313 63.200 -0.080 0.000 0.772 166 S HN 0.570 nan 8.310 nan 0.000 0.529 167 I N -2.176 118.314 120.570 -0.133 0.000 3.176 167 I HA 0.522 4.660 4.170 -0.053 0.000 0.339 167 I C 0.976 177.034 176.117 -0.098 0.000 1.505 167 I CA -0.770 60.458 61.300 -0.121 0.000 0.969 167 I CB 0.496 38.400 38.000 -0.160 0.000 1.636 167 I HN -0.065 nan 8.210 nan 0.000 0.523 168 K N 1.666 122.018 120.400 -0.079 0.000 2.103 168 K HA -0.065 4.223 4.320 -0.053 0.000 0.207 168 K C 0.762 177.341 176.600 -0.035 0.000 1.048 168 K CA 1.912 58.163 56.287 -0.059 0.000 0.930 168 K CB 0.099 32.572 32.500 -0.045 0.000 0.716 168 K HN 0.723 nan 8.250 nan 0.000 0.444 169 T N -1.960 112.576 114.554 -0.030 0.000 2.930 169 T HA 0.248 4.567 4.350 -0.053 0.000 0.290 169 T C -0.748 173.941 174.700 -0.018 0.000 1.052 169 T CA -1.137 60.953 62.100 -0.016 0.000 1.017 169 T CB 1.802 70.662 68.868 -0.014 0.000 1.137 169 T HN 0.096 nan 8.240 nan 0.000 0.511 170 K N 0.153 120.544 120.400 -0.015 0.000 2.511 170 K HA 0.303 4.592 4.320 -0.053 0.000 0.280 170 K C 1.435 178.012 176.600 -0.038 0.000 1.008 170 K CA 1.357 57.624 56.287 -0.033 0.000 1.050 170 K CB -0.685 31.782 32.500 -0.055 0.000 0.889 170 K HN 1.168 nan 8.250 nan 0.000 0.484 171 G N 3.044 111.821 108.800 -0.039 0.000 2.217 171 G HA2 -0.228 3.701 3.960 -0.053 0.000 0.246 171 G HA3 -0.228 3.701 3.960 -0.053 0.000 0.246 171 G C -0.380 174.499 174.900 -0.034 0.000 0.990 171 G CA 0.099 45.177 45.100 -0.036 0.000 0.627 171 G HN 0.585 nan 8.290 nan 0.000 0.522 172 K N 1.311 121.690 120.400 -0.036 0.000 2.270 172 K HA 0.573 4.862 4.320 -0.053 0.000 0.276 172 K C 0.439 177.008 176.600 -0.051 0.000 1.023 172 K CA 0.550 56.812 56.287 -0.043 0.000 0.955 172 K CB 1.642 34.114 32.500 -0.047 0.000 0.975 172 K HN 0.794 nan 8.250 nan 0.000 0.471 173 S N -0.439 115.229 115.700 -0.054 0.000 2.627 173 S HA 0.845 5.283 4.470 -0.053 0.000 0.283 173 S C -1.142 173.420 174.600 -0.063 0.000 1.127 173 S CA -0.947 57.214 58.200 -0.064 0.000 0.863 173 S CB 2.194 65.364 63.200 -0.050 0.000 1.121 173 S HN 0.695 nan 8.310 nan 0.000 0.479 174 A N 0.760 123.537 122.820 -0.071 0.000 2.515 174 A HA 0.683 4.972 4.320 -0.053 0.000 0.298 174 A C -0.979 176.608 177.584 0.005 0.000 1.059 174 A CA -0.671 51.342 52.037 -0.040 0.000 0.698 174 A CB 1.223 20.189 19.000 -0.057 0.000 1.289 174 A HN 0.858 nan 8.150 nan 0.000 0.404 175 D N 0.041 120.459 120.400 0.029 0.000 2.525 175 D HA 0.184 4.793 4.640 -0.053 0.000 0.235 175 D C -1.151 175.246 176.300 0.162 0.000 1.137 175 D CA 1.283 55.316 54.000 0.055 0.000 0.868 175 D CB 0.056 40.874 40.800 0.029 0.000 1.180 175 D HN 0.304 nan 8.370 nan 0.000 0.465 176 F N 2.850 122.746 119.950 -0.090 0.000 2.766 176 F HA 0.135 4.638 4.527 -0.040 0.000 0.355 176 F C -0.316 175.436 175.800 -0.080 0.000 1.434 176 F CA -0.505 57.438 58.000 -0.096 0.000 1.139 176 F CB 0.319 39.223 39.000 -0.160 0.000 1.816 176 F HN 0.149 nan 8.300 nan 0.000 0.600 177 T N -1.499 112.955 114.554 -0.166 0.000 2.918 177 T HA 0.366 4.684 4.350 -0.053 0.000 0.283 177 T C 0.427 175.010 174.700 -0.196 0.000 1.001 177 T CA -0.257 61.751 62.100 -0.154 0.000 1.041 177 T CB 1.268 70.089 68.868 -0.077 0.000 1.028 177 T HN 0.462 nan 8.240 nan 0.000 0.511 178 N N -1.424 117.208 118.700 -0.114 0.000 2.776 178 N HA -0.179 4.529 4.740 -0.053 0.000 0.250 178 N C -0.968 174.488 175.510 -0.090 0.000 1.112 178 N CA 0.452 53.455 53.050 -0.078 0.000 0.733 178 N CB -1.860 36.585 38.487 -0.071 0.000 1.097 178 N HN 0.663 nan 8.380 nan 0.000 0.558 179 F N 1.648 121.447 119.950 -0.252 0.000 2.410 179 F HA 0.354 4.855 4.527 -0.044 0.000 0.348 179 F C 0.246 176.102 175.800 0.094 0.000 1.106 179 F CA -0.972 56.928 58.000 -0.166 0.000 1.163 179 F CB 0.758 39.586 39.000 -0.286 0.000 1.129 179 F HN -0.028 nan 8.300 nan 0.000 0.516 180 D N 8.539 128.422 120.400 -0.861 0.000 2.412 180 D HA 0.277 4.886 4.640 -0.053 0.000 0.224 180 D C -1.856 174.082 176.300 -0.604 0.000 1.093 180 D CA -2.430 51.288 54.000 -0.471 0.000 0.850 180 D CB 1.688 42.313 40.800 -0.292 0.000 1.046 180 D HN 0.297 nan 8.370 nan 0.000 0.507 181 P HA -0.026 nan 4.420 nan 0.000 0.237 181 P C 1.027 178.374 177.300 0.079 0.000 1.178 181 P CA 0.247 63.361 63.100 0.024 0.000 0.766 181 P CB 0.426 32.109 31.700 -0.028 0.000 0.876 182 R N -0.094 120.455 120.500 0.082 0.000 2.193 182 R HA -0.028 4.281 4.340 -0.053 0.000 0.229 182 R C 2.365 178.683 176.300 0.030 0.000 1.110 182 R CA 1.351 57.507 56.100 0.093 0.000 0.988 182 R CB -0.949 29.384 30.300 0.056 0.000 0.871 182 R HN 0.240 nan 8.270 nan 0.000 0.458 183 G N 0.033 108.820 108.800 -0.022 0.000 2.848 183 G HA2 -0.045 3.884 3.960 -0.053 0.000 0.208 183 G HA3 -0.045 3.884 3.960 -0.053 0.000 0.208 183 G C 1.086 176.031 174.900 0.075 0.000 1.152 183 G CA -0.008 45.096 45.100 0.007 0.000 0.789 183 G HN 0.165 nan 8.290 nan 0.000 0.531 184 L N -0.004 121.271 121.223 0.087 0.000 2.693 184 L HA 0.398 4.707 4.340 -0.053 0.000 0.235 184 L C 0.338 177.249 176.870 0.068 0.000 1.127 184 L CA -0.134 54.770 54.840 0.106 0.000 0.914 184 L CB 0.187 42.288 42.059 0.070 0.000 1.193 184 L HN 0.049 nan 8.230 nan 0.000 0.502 185 L N 1.647 122.901 121.223 0.051 0.000 2.334 185 L HA 0.394 4.702 4.340 -0.053 0.000 0.277 185 L C -1.862 175.018 176.870 0.017 0.000 1.075 185 L CA -1.844 53.012 54.840 0.026 0.000 0.804 185 L CB 0.721 42.783 42.059 0.006 0.000 1.174 185 L HN -0.150 nan 8.230 nan 0.000 0.438 186 P HA 0.136 nan 4.420 nan 0.000 0.277 186 P C 0.046 177.337 177.300 -0.014 0.000 1.276 186 P CA -0.402 62.700 63.100 0.003 0.000 0.788 186 P CB 1.001 32.701 31.700 -0.000 0.000 1.114 187 E N -0.660 119.529 120.200 -0.019 0.000 2.051 187 E HA -0.076 4.243 4.350 -0.053 0.000 0.192 187 E C 0.852 177.427 176.600 -0.042 0.000 0.991 187 E CA 1.084 57.467 56.400 -0.028 0.000 0.799 187 E CB -0.225 29.458 29.700 -0.028 0.000 0.748 187 E HN 0.326 nan 8.360 nan 0.000 0.449 188 S N -0.184 115.483 115.700 -0.055 0.000 2.554 188 S HA 0.232 4.670 4.470 -0.053 0.000 0.278 188 S C 0.399 174.958 174.600 -0.067 0.000 1.242 188 S CA -0.546 57.609 58.200 -0.076 0.000 1.051 188 S CB 0.650 63.778 63.200 -0.121 0.000 0.986 188 S HN 0.151 nan 8.310 nan 0.000 0.502 189 L N 2.936 124.129 121.223 -0.049 0.000 2.741 189 L HA 0.291 4.599 4.340 -0.053 0.000 0.237 189 L C -0.115 176.795 176.870 0.066 0.000 1.178 189 L CA -0.290 54.550 54.840 -0.000 0.000 0.973 189 L CB -0.128 41.932 42.059 0.003 0.000 1.255 189 L HN 0.535 nan 8.230 nan 0.000 0.498 190 D N 1.241 121.592 120.400 -0.081 0.000 2.443 190 D HA 0.184 4.792 4.640 -0.053 0.000 0.239 190 D C -0.443 175.779 176.300 -0.131 0.000 1.136 190 D CA 0.787 54.675 54.000 -0.188 0.000 0.879 190 D CB 0.620 41.065 40.800 -0.592 0.000 1.195 190 D HN 0.132 nan 8.370 nan 0.000 0.443 191 Y N -1.449 118.799 120.300 -0.086 0.000 2.638 191 Y HA 0.586 5.105 4.550 -0.052 0.000 0.335 191 Y C -1.414 174.446 175.900 -0.067 0.000 1.155 191 Y CA -1.486 56.556 58.100 -0.097 0.000 1.046 191 Y CB 0.969 39.426 38.460 -0.005 0.000 1.303 191 Y HN 0.231 nan 8.280 nan 0.000 0.460 192 W N 0.969 122.528 121.300 0.432 0.000 2.570 192 W HA 0.626 5.254 4.660 -0.054 0.000 0.337 192 W C -0.633 176.150 176.519 0.441 0.000 1.067 192 W CA -0.706 56.835 57.345 0.327 0.000 1.229 192 W CB 2.302 31.921 29.460 0.265 0.000 1.355 192 W HN 0.711 nan 8.180 nan 0.000 0.555 193 T N 2.544 117.462 114.554 0.607 0.000 2.912 193 T HA 0.671 4.990 4.350 -0.053 0.000 0.299 193 T C -1.613 173.358 174.700 0.453 0.000 1.052 193 T CA -0.237 62.144 62.100 0.467 0.000 0.996 193 T CB 1.339 70.430 68.868 0.371 0.000 1.070 193 T HN 0.341 nan 8.240 nan 0.000 0.465 194 Y N 1.926 122.368 120.300 0.238 0.000 2.641 194 Y HA 0.749 5.267 4.550 -0.053 0.000 0.333 194 Y C -3.255 172.783 175.900 0.228 0.000 1.174 194 Y CA -2.436 55.781 58.100 0.195 0.000 1.057 194 Y CB 0.832 39.392 38.460 0.167 0.000 1.322 194 Y HN 0.392 nan 8.280 nan 0.000 0.457 195 P HA 0.506 nan 4.420 nan 0.000 0.286 195 P C -0.456 176.923 177.300 0.131 0.000 1.269 195 P CA 0.407 63.542 63.100 0.058 0.000 0.787 195 P CB 1.853 33.625 31.700 0.120 0.000 0.920 196 G N 1.646 110.520 108.800 0.123 0.000 2.896 196 G HA2 0.632 4.561 3.960 -0.053 0.000 0.247 196 G HA3 0.632 4.561 3.960 -0.053 0.000 0.247 196 G C -1.073 174.006 174.900 0.298 0.000 1.187 196 G CA -0.335 44.962 45.100 0.328 0.000 0.837 196 G HN 0.658 nan 8.290 nan 0.000 0.559 197 S N -1.380 114.587 115.700 0.445 0.000 2.651 197 S HA 0.725 5.163 4.470 -0.053 0.000 0.279 197 S C -0.621 174.201 174.600 0.371 0.000 1.148 197 S CA -0.725 57.648 58.200 0.287 0.000 0.837 197 S CB 1.206 64.528 63.200 0.204 0.000 1.138 197 S HN 0.637 nan 8.310 nan 0.000 0.478 198 L N 1.588 122.929 121.223 0.197 0.000 2.461 198 L HA 0.267 4.576 4.340 -0.053 0.000 0.272 198 L C 1.790 178.792 176.870 0.220 0.000 1.197 198 L CA 0.158 55.121 54.840 0.206 0.000 0.836 198 L CB 0.636 42.738 42.059 0.073 0.000 1.105 198 L HN 1.086 nan 8.230 nan 0.000 0.477 199 T N -3.664 111.067 114.554 0.295 0.000 3.086 199 T HA 0.084 4.402 4.350 -0.053 0.000 0.250 199 T C 0.515 175.311 174.700 0.159 0.000 1.074 199 T CA 0.065 62.320 62.100 0.259 0.000 0.988 199 T CB -0.312 68.733 68.868 0.296 0.000 0.988 199 T HN 0.697 nan 8.240 nan 0.000 0.530 200 T N -0.291 114.206 114.554 -0.094 0.000 2.912 200 T HA 0.625 4.943 4.350 -0.053 0.000 0.288 200 T C -3.292 170.782 174.700 -1.043 0.000 1.030 200 T CA -2.574 59.106 62.100 -0.699 0.000 1.020 200 T CB 1.508 70.098 68.868 -0.464 0.000 1.056 200 T HN -0.212 nan 8.240 nan 0.000 0.480 201 P HA 0.091 nan 4.420 nan 0.000 0.263 201 P C -1.815 174.787 177.300 -1.164 0.000 1.175 201 P CA -0.809 61.130 63.100 -1.935 0.000 0.761 201 P CB -0.019 29.906 31.700 -2.959 0.000 0.794 202 P HA 0.161 nan 4.420 nan 0.000 0.253 202 P C 0.038 177.079 177.300 -0.431 0.000 1.459 202 P CA -0.025 62.589 63.100 -0.810 0.000 0.908 202 P CB -0.094 31.463 31.700 -0.238 0.000 1.470 203 L N -2.297 118.686 121.223 -0.401 0.000 3.717 203 L HA -0.209 4.099 4.340 -0.053 0.000 0.414 203 L C 0.145 176.988 176.870 -0.044 0.000 1.228 203 L CA 0.131 54.872 54.840 -0.166 0.000 0.918 203 L CB -2.180 39.814 42.059 -0.108 0.000 1.865 203 L HN 0.118 nan 8.230 nan 0.000 0.922 204 L N 0.637 121.829 121.223 -0.052 0.000 2.453 204 L HA 0.064 4.372 4.340 -0.053 0.000 0.272 204 L C 1.288 178.167 176.870 0.014 0.000 1.182 204 L CA 0.306 55.132 54.840 -0.023 0.000 0.858 204 L CB 0.266 42.292 42.059 -0.055 0.000 1.120 204 L HN 0.158 nan 8.230 nan 0.000 0.474 205 E N 2.594 122.808 120.200 0.023 0.000 2.110 205 E HA 0.104 4.423 4.350 -0.053 0.000 0.300 205 E C -0.189 176.424 176.600 0.022 0.000 1.278 205 E CA -0.214 56.216 56.400 0.049 0.000 1.365 205 E CB 0.102 29.836 29.700 0.057 0.000 1.283 205 E HN 0.660 nan 8.360 nan 0.000 0.490 206 C N 0.745 120.048 119.300 0.005 0.000 3.525 206 C HA 0.220 4.648 4.460 -0.053 0.000 0.289 206 C C 0.527 175.502 174.990 -0.024 0.000 1.496 206 C CA -0.494 58.510 59.018 -0.022 0.000 1.804 206 C CB -0.163 27.534 27.740 -0.072 0.000 2.708 206 C HN 0.232 nan 8.230 nan 0.000 0.642 207 V N 1.858 121.740 119.914 -0.054 0.000 2.435 207 V HA 0.369 4.458 4.120 -0.053 0.000 0.290 207 V C 0.174 176.130 176.094 -0.231 0.000 1.030 207 V CA 0.315 62.486 62.300 -0.216 0.000 0.881 207 V CB 1.653 33.205 31.823 -0.452 0.000 0.983 207 V HN 0.341 nan 8.190 nan 0.000 0.445 208 T N 4.853 119.241 114.554 -0.277 0.000 2.727 208 T HA 0.270 4.589 4.350 -0.053 0.000 0.298 208 T C -0.464 173.994 174.700 -0.404 0.000 0.942 208 T CA -0.011 61.931 62.100 -0.263 0.000 0.997 208 T CB 0.035 68.756 68.868 -0.245 0.000 0.917 208 T HN 0.563 nan 8.240 nan 0.000 0.487 209 W N 3.574 124.648 121.300 -0.376 0.000 2.315 209 W HA 0.553 5.179 4.660 -0.057 0.000 0.316 209 W C 0.024 176.407 176.519 -0.227 0.000 1.211 209 W CA -0.729 56.401 57.345 -0.359 0.000 1.201 209 W CB 0.545 29.633 29.460 -0.621 0.000 1.184 209 W HN 0.457 nan 8.180 nan 0.000 0.544 210 I N 4.526 125.133 120.570 0.061 0.000 2.448 210 I HA 0.201 4.340 4.170 -0.053 0.000 0.281 210 I C -0.876 175.308 176.117 0.112 0.000 1.027 210 I CA -0.836 60.456 61.300 -0.013 0.000 1.111 210 I CB 0.981 38.772 38.000 -0.347 0.000 1.236 210 I HN -0.084 nan 8.210 nan 0.000 0.452 211 V N 7.009 127.071 119.914 0.248 0.000 2.347 211 V HA 0.379 4.468 4.120 -0.053 0.000 0.280 211 V C 0.344 176.594 176.094 0.260 0.000 1.021 211 V CA -0.581 61.825 62.300 0.177 0.000 0.847 211 V CB 1.590 33.478 31.823 0.108 0.000 0.990 211 V HN 0.495 nan 8.190 nan 0.000 0.444 212 L N 4.167 125.442 121.223 0.088 0.000 2.426 212 L HA 0.284 4.592 4.340 -0.053 0.000 0.271 212 L C 1.631 178.572 176.870 0.119 0.000 1.169 212 L CA -0.086 54.796 54.840 0.071 0.000 0.836 212 L CB 0.580 42.641 42.059 0.003 0.000 1.112 212 L HN 0.683 nan 8.230 nan 0.000 0.465 213 K N 2.052 122.390 120.400 -0.103 0.000 2.103 213 K HA -0.097 4.192 4.320 -0.053 0.000 0.204 213 K C 0.718 177.356 176.600 0.063 0.000 1.052 213 K CA 0.892 57.098 56.287 -0.134 0.000 0.945 213 K CB 0.226 32.288 32.500 -0.730 0.000 0.722 213 K HN 0.616 nan 8.250 nan 0.000 0.443 214 E N 2.353 122.538 120.200 -0.025 0.000 2.152 214 E HA 0.136 4.454 4.350 -0.053 0.000 0.285 214 E C -2.377 174.255 176.600 0.053 0.000 1.043 214 E CA -2.700 53.702 56.400 0.004 0.000 0.839 214 E CB 0.887 30.560 29.700 -0.045 0.000 1.069 214 E HN 0.115 nan 8.360 nan 0.000 0.399 215 P HA 0.136 nan 4.420 nan 0.000 0.276 215 P C -0.149 177.188 177.300 0.063 0.000 1.244 215 P CA -0.325 62.806 63.100 0.052 0.000 0.801 215 P CB 0.767 32.475 31.700 0.013 0.000 1.006 216 I N -1.778 118.835 120.570 0.071 0.000 2.532 216 I HA 0.423 4.562 4.170 -0.053 0.000 0.292 216 I C -0.128 176.038 176.117 0.082 0.000 1.014 216 I CA -0.480 60.864 61.300 0.073 0.000 1.340 216 I CB 0.969 39.019 38.000 0.083 0.000 1.422 216 I HN 0.082 nan 8.210 nan 0.000 0.528 217 S N 4.502 120.240 115.700 0.063 0.000 2.525 217 S HA 0.630 5.069 4.470 -0.053 0.000 0.278 217 S C -0.119 174.498 174.600 0.029 0.000 1.234 217 S CA -0.697 57.534 58.200 0.051 0.000 1.058 217 S CB 1.625 64.849 63.200 0.040 0.000 0.983 217 S HN 0.668 nan 8.310 nan 0.000 0.495 218 V N 0.298 120.212 119.914 0.001 0.000 3.040 218 V HA 0.891 4.979 4.120 -0.053 0.000 0.312 218 V C -0.009 176.046 176.094 -0.066 0.000 1.115 218 V CA -1.115 61.156 62.300 -0.050 0.000 0.998 218 V CB 1.648 33.397 31.823 -0.124 0.000 1.042 218 V HN 0.859 nan 8.190 nan 0.000 0.433 219 S N 1.268 116.918 115.700 -0.083 0.000 2.652 219 S HA 0.344 4.783 4.470 -0.053 0.000 0.270 219 S C 1.399 175.941 174.600 -0.096 0.000 1.243 219 S CA 0.131 58.290 58.200 -0.068 0.000 0.999 219 S CB 1.217 64.385 63.200 -0.052 0.000 0.973 219 S HN 1.914 nan 8.310 nan 0.000 0.544 220 S N 1.118 116.777 115.700 -0.067 0.000 2.370 220 S HA -0.207 4.231 4.470 -0.053 0.000 0.226 220 S C 1.613 176.161 174.600 -0.086 0.000 1.033 220 S CA 1.230 59.389 58.200 -0.068 0.000 1.011 220 S CB -0.874 62.304 63.200 -0.038 0.000 0.852 220 S HN 0.859 nan 8.310 nan 0.000 0.457 221 E N 2.062 122.217 120.200 -0.075 0.000 2.110 221 E HA -0.190 4.128 4.350 -0.053 0.000 0.193 221 E C 2.131 178.661 176.600 -0.116 0.000 0.988 221 E CA 1.212 57.567 56.400 -0.075 0.000 0.804 221 E CB -0.860 28.811 29.700 -0.049 0.000 0.745 221 E HN 0.747 nan 8.360 nan 0.000 0.458 222 Q N 0.746 120.452 119.800 -0.157 0.000 2.020 222 Q HA -0.092 4.217 4.340 -0.053 0.000 0.202 222 Q C 2.506 178.236 176.000 -0.450 0.000 0.982 222 Q CA 1.931 57.583 55.803 -0.252 0.000 0.838 222 Q CB -0.161 28.425 28.738 -0.254 0.000 0.899 222 Q HN 0.200 nan 8.270 nan 0.000 0.423 223 V N 0.982 120.610 119.914 -0.477 0.000 2.515 223 V HA -0.219 3.869 4.120 -0.053 0.000 0.250 223 V C 2.184 178.102 176.094 -0.294 0.000 1.058 223 V CA 1.257 63.201 62.300 -0.592 0.000 1.064 223 V CB -0.599 31.008 31.823 -0.360 0.000 0.675 223 V HN 0.307 nan 8.190 nan 0.000 0.461 224 L N -0.307 120.818 121.223 -0.164 0.000 2.079 224 L HA -0.197 4.112 4.340 -0.053 0.000 0.210 224 L C 2.624 179.466 176.870 -0.047 0.000 1.081 224 L CA 1.705 56.505 54.840 -0.066 0.000 0.752 224 L CB -0.506 41.526 42.059 -0.044 0.000 0.896 224 L HN 0.298 nan 8.230 nan 0.000 0.433 225 K N -0.947 119.407 120.400 -0.077 0.000 2.097 225 K HA -0.131 4.158 4.320 -0.053 0.000 0.205 225 K C 2.049 178.654 176.600 0.009 0.000 1.050 225 K CA 1.043 57.307 56.287 -0.038 0.000 0.938 225 K CB -0.167 32.302 32.500 -0.052 0.000 0.718 225 K HN 0.052 nan 8.250 nan 0.000 0.442 226 F N 1.709 121.434 119.950 -0.374 0.000 2.126 226 F HA -0.159 4.346 4.527 -0.038 0.000 0.299 226 F C 2.016 177.676 175.800 -0.233 0.000 1.096 226 F CA 1.309 58.939 58.000 -0.618 0.000 1.255 226 F CB -0.541 37.652 39.000 -1.346 0.000 0.997 226 F HN -0.045 nan 8.300 nan 0.000 0.479 227 R N 0.024 120.605 120.500 0.134 0.000 2.316 227 R HA -0.067 4.241 4.340 -0.053 0.000 0.202 227 R C 1.683 178.073 176.300 0.150 0.000 1.029 227 R CA 0.507 56.770 56.100 0.271 0.000 1.018 227 R CB -0.216 30.212 30.300 0.214 0.000 0.888 227 R HN 0.297 nan 8.270 nan 0.000 0.471 228 K N -0.095 120.351 120.400 0.078 0.000 2.400 228 K HA 0.059 4.348 4.320 -0.053 0.000 0.194 228 K C 0.308 176.918 176.600 0.017 0.000 1.033 228 K CA -0.031 56.275 56.287 0.033 0.000 1.021 228 K CB 0.254 32.755 32.500 0.002 0.000 0.808 228 K HN -0.059 nan 8.250 nan 0.000 0.505 229 L N 1.612 122.857 121.223 0.036 0.000 2.479 229 L HA 0.016 4.324 4.340 -0.053 0.000 0.270 229 L C 0.066 176.920 176.870 -0.027 0.000 1.236 229 L CA 0.753 55.604 54.840 0.018 0.000 0.823 229 L CB 0.054 42.178 42.059 0.108 0.000 1.098 229 L HN 0.138 nan 8.230 nan 0.000 0.500 230 N N 0.885 119.557 118.700 -0.047 0.000 2.269 230 N HA 0.280 4.988 4.740 -0.053 0.000 0.304 230 N C 0.356 175.837 175.510 -0.049 0.000 1.072 230 N CA -0.560 52.455 53.050 -0.059 0.000 0.802 230 N CB 1.517 40.003 38.487 -0.002 0.000 1.348 230 N HN 0.391 nan 8.380 nan 0.000 0.484 231 F N 0.397 120.361 119.950 0.023 0.000 2.234 231 F HA -0.064 4.408 4.527 -0.093 0.000 0.296 231 F C 1.664 177.423 175.800 -0.067 0.000 1.089 231 F CA 0.121 58.102 58.000 -0.031 0.000 1.343 231 F CB 0.110 39.102 39.000 -0.015 0.000 1.040 231 F HN 0.516 nan 8.300 nan 0.000 0.498 232 N N 1.350 120.147 118.700 0.162 0.000 2.399 232 N HA 0.100 4.809 4.740 -0.053 0.000 0.250 232 N C 0.217 175.741 175.510 0.024 0.000 1.272 232 N CA 0.209 53.299 53.050 0.067 0.000 0.928 232 N CB 0.532 39.056 38.487 0.061 0.000 1.158 232 N HN 0.046 nan 8.380 nan 0.000 0.463 233 G N -0.678 108.123 108.800 0.001 0.000 2.507 233 G HA2 0.085 4.014 3.960 -0.053 0.000 0.271 233 G HA3 0.085 4.014 3.960 -0.053 0.000 0.271 233 G C -0.248 174.649 174.900 -0.005 0.000 1.189 233 G CA -0.547 44.547 45.100 -0.011 0.000 0.859 233 G HN 0.747 nan 8.290 nan 0.000 0.542 234 E N -0.375 119.818 120.200 -0.010 0.000 2.502 234 E HA 0.250 4.569 4.350 -0.053 0.000 0.261 234 E C 1.432 178.027 176.600 -0.007 0.000 0.974 234 E CA 1.177 57.571 56.400 -0.009 0.000 0.936 234 E CB 0.041 29.732 29.700 -0.014 0.000 0.926 234 E HN 1.035 nan 8.360 nan 0.000 0.459 235 G N 3.537 112.334 108.800 -0.004 0.000 2.225 235 G HA2 -0.282 3.646 3.960 -0.053 0.000 0.254 235 G HA3 -0.282 3.646 3.960 -0.053 0.000 0.254 235 G C 0.061 174.961 174.900 -0.000 0.000 0.988 235 G CA 0.430 45.528 45.100 -0.003 0.000 0.625 235 G HN 0.584 nan 8.290 nan 0.000 0.527 236 E N 0.762 120.964 120.200 0.002 0.000 2.222 236 E HA 0.533 4.852 4.350 -0.053 0.000 0.267 236 E C -2.394 174.215 176.600 0.014 0.000 0.963 236 E CA -2.076 54.328 56.400 0.007 0.000 0.837 236 E CB 1.420 31.124 29.700 0.007 0.000 1.183 236 E HN 0.127 nan 8.360 nan 0.000 0.403 237 P HA -0.018 nan 4.420 nan 0.000 0.270 237 P C -0.912 176.410 177.300 0.036 0.000 1.223 237 P CA -0.066 63.049 63.100 0.024 0.000 0.785 237 P CB 0.452 32.167 31.700 0.025 0.000 0.923 238 E N 1.313 121.536 120.200 0.038 0.000 2.290 238 E HA 0.049 4.367 4.350 -0.053 0.000 0.277 238 E C -0.525 176.117 176.600 0.070 0.000 1.035 238 E CA -0.134 56.294 56.400 0.046 0.000 0.873 238 E CB 0.300 30.021 29.700 0.035 0.000 1.029 238 E HN 0.323 nan 8.360 nan 0.000 0.419 239 E N 5.840 126.098 120.200 0.097 0.000 2.325 239 E HA 0.179 4.498 4.350 -0.053 0.000 0.248 239 E C -0.784 175.892 176.600 0.126 0.000 0.912 239 E CA -0.532 55.965 56.400 0.161 0.000 0.782 239 E CB 0.711 30.548 29.700 0.228 0.000 1.264 239 E HN 0.581 nan 8.360 nan 0.000 0.417 240 L N 4.144 125.413 121.223 0.078 0.000 2.525 240 L HA 0.093 4.401 4.340 -0.053 0.000 0.278 240 L C 0.947 177.653 176.870 -0.274 0.000 1.218 240 L CA 0.472 55.300 54.840 -0.020 0.000 0.878 240 L CB 0.356 42.440 42.059 0.042 0.000 1.127 240 L HN 0.592 nan 8.230 nan 0.000 0.492 241 M N 6.251 125.544 119.600 -0.512 0.000 2.618 241 M HA 0.284 4.733 4.480 -0.053 0.000 0.322 241 M C -0.700 175.349 176.300 -0.418 0.000 1.471 241 M CA -0.226 54.393 55.300 -1.135 0.000 1.450 241 M CB -0.181 32.011 32.600 -0.679 0.000 1.444 241 M HN 0.456 nan 8.290 nan 0.000 0.471 242 V N 1.022 120.719 119.914 -0.361 0.000 3.114 242 V HA 0.564 4.653 4.120 -0.053 0.000 0.308 242 V C -0.424 175.667 176.094 -0.006 0.000 1.168 242 V CA -0.926 61.328 62.300 -0.076 0.000 1.015 242 V CB 1.985 33.898 31.823 0.149 0.000 1.050 242 V HN 0.749 nan 8.190 nan 0.000 0.433 243 D N 2.126 122.550 120.400 0.040 0.000 2.699 243 D HA -0.154 4.455 4.640 -0.053 0.000 0.239 243 D C 0.161 176.283 176.300 -0.297 0.000 1.136 243 D CA 1.344 55.403 54.000 0.098 0.000 0.668 243 D CB -0.967 39.897 40.800 0.106 0.000 1.060 243 D HN 1.066 nan 8.370 nan 0.000 0.429 244 N N 0.337 118.785 118.700 -0.420 0.000 2.758 244 N HA 0.080 4.788 4.740 -0.053 0.000 0.293 244 N C -0.146 175.017 175.510 -0.578 0.000 1.273 244 N CA -0.590 51.756 53.050 -1.174 0.000 1.022 244 N CB -0.396 37.666 38.487 -0.709 0.000 1.334 244 N HN 0.415 nan 8.380 nan 0.000 0.519 245 W N -0.532 120.607 121.300 -0.268 0.000 2.736 245 W HA 0.528 5.156 4.660 -0.054 0.000 0.335 245 W C -0.394 176.270 176.519 0.242 0.000 1.059 245 W CA -1.078 56.320 57.345 0.088 0.000 1.226 245 W CB 0.729 30.232 29.460 0.073 0.000 1.416 245 W HN -0.127 nan 8.180 nan 0.000 0.505 246 R N 4.264 125.028 120.500 0.439 0.000 2.357 246 R HA 0.354 4.663 4.340 -0.053 0.000 0.296 246 R C -2.084 174.380 176.300 0.274 0.000 1.052 246 R CA -1.323 54.913 56.100 0.226 0.000 0.988 246 R CB 1.099 31.557 30.300 0.263 0.000 1.025 246 R HN 0.169 nan 8.270 nan 0.000 0.469 247 P HA 0.087 nan 4.420 nan 0.000 0.274 247 P C -1.046 176.309 177.300 0.091 0.000 1.256 247 P CA -0.398 62.857 63.100 0.259 0.000 0.795 247 P CB 0.539 32.334 31.700 0.157 0.000 1.038 248 A N 1.720 124.579 122.820 0.064 0.000 2.546 248 A HA 0.105 4.393 4.320 -0.053 0.000 0.243 248 A C 0.435 178.000 177.584 -0.031 0.000 1.063 248 A CA 0.316 52.339 52.037 -0.023 0.000 0.757 248 A CB -0.561 18.419 19.000 -0.033 0.000 0.991 248 A HN 0.414 nan 8.150 nan 0.000 0.503 249 Q N 1.158 120.929 119.800 -0.048 0.000 2.241 249 Q HA 0.472 4.780 4.340 -0.053 0.000 0.262 249 Q C -2.545 173.431 176.000 -0.039 0.000 1.014 249 Q CA -2.147 53.636 55.803 -0.032 0.000 0.885 249 Q CB 0.259 28.994 28.738 -0.005 0.000 1.311 249 Q HN 0.474 nan 8.270 nan 0.000 0.461 250 P HA -0.027 nan 4.420 nan 0.000 0.264 250 P C 0.530 177.815 177.300 -0.025 0.000 1.193 250 P CA -0.043 63.040 63.100 -0.028 0.000 0.763 250 P CB 0.449 32.138 31.700 -0.018 0.000 0.810 251 L N 4.088 125.285 121.223 -0.044 0.000 2.141 251 L HA -0.078 4.230 4.340 -0.053 0.000 0.209 251 L C 0.724 177.592 176.870 -0.003 0.000 1.094 251 L CA 1.398 56.209 54.840 -0.048 0.000 0.763 251 L CB -0.868 41.145 42.059 -0.077 0.000 0.908 251 L HN 0.390 nan 8.230 nan 0.000 0.437 252 K N 1.220 121.619 120.400 -0.002 0.000 3.148 252 K HA -0.299 3.990 4.320 -0.053 0.000 0.267 252 K C 0.522 177.134 176.600 0.020 0.000 0.996 252 K CA 0.681 56.975 56.287 0.012 0.000 0.737 252 K CB -2.123 30.391 32.500 0.024 0.000 1.308 252 K HN 0.817 nan 8.250 nan 0.000 0.470 253 N N -1.367 117.340 118.700 0.012 0.000 2.965 253 N HA -0.231 4.477 4.740 -0.053 0.000 0.232 253 N C -0.309 175.222 175.510 0.034 0.000 0.913 253 N CA 1.777 54.838 53.050 0.019 0.000 0.981 253 N CB -0.865 37.633 38.487 0.019 0.000 1.077 253 N HN 0.536 nan 8.380 nan 0.000 0.589 254 R N 0.705 121.235 120.500 0.049 0.000 2.817 254 R HA 0.134 4.442 4.340 -0.053 0.000 0.264 254 R C 0.223 176.559 176.300 0.061 0.000 1.009 254 R CA 0.572 56.719 56.100 0.079 0.000 1.133 254 R CB 0.201 30.579 30.300 0.131 0.000 1.013 254 R HN 0.366 nan 8.270 nan 0.000 0.453 255 Q N 1.544 121.396 119.800 0.088 0.000 2.333 255 Q HA 0.378 4.686 4.340 -0.053 0.000 0.267 255 Q C -0.706 175.365 176.000 0.118 0.000 1.012 255 Q CA -0.594 55.252 55.803 0.072 0.000 0.824 255 Q CB 2.259 31.034 28.738 0.063 0.000 1.290 255 Q HN 0.452 nan 8.270 nan 0.000 0.449 256 I N 2.998 123.622 120.570 0.090 0.000 2.331 256 I HA 0.290 4.429 4.170 -0.053 0.000 0.292 256 I C -0.070 176.144 176.117 0.162 0.000 0.998 256 I CA -0.707 60.686 61.300 0.154 0.000 1.267 256 I CB 0.734 38.764 38.000 0.051 0.000 1.386 256 I HN 0.193 nan 8.210 nan 0.000 0.476 257 K N 4.947 125.470 120.400 0.206 0.000 2.123 257 K HA 0.734 5.023 4.320 -0.053 0.000 0.259 257 K C -0.567 176.119 176.600 0.144 0.000 0.960 257 K CA -0.614 55.750 56.287 0.128 0.000 0.872 257 K CB 2.192 34.739 32.500 0.078 0.000 1.079 257 K HN 0.660 nan 8.250 nan 0.000 0.440 258 A N 0.767 123.571 122.820 -0.027 0.000 2.324 258 A HA 0.349 4.638 4.320 -0.053 0.000 0.330 258 A C 0.876 178.235 177.584 -0.375 0.000 1.165 258 A CA -0.381 51.459 52.037 -0.329 0.000 0.813 258 A CB 0.630 19.212 19.000 -0.696 0.000 1.197 258 A HN 0.731 nan 8.150 nan 0.000 0.484 259 S N 0.797 116.173 115.700 -0.540 0.000 2.558 259 S HA 0.279 4.718 4.470 -0.053 0.000 0.217 259 S C 0.274 174.886 174.600 0.019 0.000 0.975 259 S CA 0.374 58.316 58.200 -0.430 0.000 0.912 259 S CB -0.688 61.840 63.200 -1.119 0.000 0.776 259 S HN 0.997 nan 8.310 nan 0.000 0.526 260 F N 0.000 119.890 119.950 -0.100 0.000 2.286 260 F HA 0.000 4.495 4.527 -0.053 0.000 0.279 260 F CA 0.000 57.871 58.000 -0.215 0.000 1.383 260 F CB 0.000 38.844 39.000 -0.261 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574