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 3b9k_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPAS LSASLGDKVT ITCQASQNID KYIAWYQQKP GKAPRQLIHY DATA SEQUENCE TSTLVSGTPS RFSGSGSGRD YTFSISSVES EDIASYYCLQ YDTLXYTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SMEQLTSGGA TVVcFVNNFY PRDISVKWKI DATA SEQUENCE DGSEQRDGVL DSVTDQDSKD STYSMSSTLS LTKVEYERHN LYTcEVVHKT DATA SEQUENCE SSSPVVKSFN RGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.298 176.300 -0.004 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 I N 0.772 121.336 120.570 -0.010 0.000 2.498 2 I HA 0.359 4.528 4.170 -0.001 0.000 0.301 2 I C 0.175 176.296 176.117 0.006 0.000 0.984 2 I CA -0.554 60.744 61.300 -0.004 0.000 1.204 2 I CB 1.331 39.320 38.000 -0.018 0.000 1.362 2 I HN -0.021 nan 8.210 nan 0.000 0.471 3 K N 5.469 125.880 120.400 0.018 0.000 2.156 3 K HA 0.647 4.966 4.320 -0.001 0.000 0.250 3 K C -1.079 175.543 176.600 0.036 0.000 0.955 3 K CA -0.738 55.567 56.287 0.029 0.000 0.855 3 K CB 1.563 34.083 32.500 0.033 0.000 1.101 3 K HN 0.346 nan 8.250 nan 0.000 0.434 4 M N 2.013 121.641 119.600 0.045 0.000 2.134 4 M HA 0.230 4.709 4.480 -0.001 0.000 0.310 4 M C -0.929 175.414 176.300 0.071 0.000 0.966 4 M CA -0.498 54.834 55.300 0.054 0.000 0.922 4 M CB 1.478 34.102 32.600 0.039 0.000 1.537 4 M HN 0.470 nan 8.290 nan 0.000 0.424 5 T N 3.108 117.710 114.554 0.080 0.000 2.853 5 T HA 0.358 4.707 4.350 -0.001 0.000 0.317 5 T C 0.088 174.854 174.700 0.110 0.000 1.059 5 T CA -0.307 61.845 62.100 0.086 0.000 0.954 5 T CB 1.001 69.914 68.868 0.076 0.000 0.994 5 T HN 0.545 nan 8.240 nan 0.000 0.479 6 Q N 2.016 121.885 119.800 0.116 0.000 2.260 6 Q HA 0.631 4.970 4.340 -0.001 0.000 0.238 6 Q C -0.456 175.628 176.000 0.139 0.000 0.948 6 Q CA -0.454 55.441 55.803 0.152 0.000 0.895 6 Q CB 1.030 29.854 28.738 0.143 0.000 1.218 6 Q HN 0.664 nan 8.270 nan 0.000 0.470 7 S N 2.101 117.900 115.700 0.165 0.000 2.558 7 S HA 0.513 4.983 4.470 -0.001 0.000 0.277 7 S C -2.921 171.757 174.600 0.130 0.000 1.143 7 S CA -1.144 57.131 58.200 0.124 0.000 0.865 7 S CB 1.701 64.963 63.200 0.104 0.000 1.102 7 S HN 0.490 nan 8.310 nan 0.000 0.454 8 P HA 0.340 nan 4.420 nan 0.000 0.276 8 P C 0.799 178.145 177.300 0.077 0.000 1.252 8 P CA -0.167 62.979 63.100 0.077 0.000 0.802 8 P CB 0.761 32.498 31.700 0.062 0.000 1.035 9 A N 1.354 124.211 122.820 0.062 0.000 1.997 9 A HA -0.100 4.219 4.320 -0.001 0.000 0.221 9 A C 1.230 178.847 177.584 0.056 0.000 1.172 9 A CA 1.923 53.992 52.037 0.054 0.000 0.645 9 A CB -0.782 18.244 19.000 0.044 0.000 0.813 9 A HN 0.631 nan 8.150 nan 0.000 0.454 10 S N -2.177 113.560 115.700 0.061 0.000 2.543 10 S HA 0.567 5.037 4.470 -0.001 0.000 0.273 10 S C -1.834 172.811 174.600 0.075 0.000 1.152 10 S CA -0.547 57.695 58.200 0.071 0.000 0.910 10 S CB 1.133 64.366 63.200 0.056 0.000 1.105 10 S HN 0.513 nan 8.310 nan 0.000 0.465 11 L N 3.291 124.570 121.223 0.095 0.000 2.410 11 L HA 0.718 5.057 4.340 -0.001 0.000 0.270 11 L C -0.729 176.206 176.870 0.108 0.000 0.983 11 L CA 0.021 54.913 54.840 0.087 0.000 0.822 11 L CB 2.184 44.289 42.059 0.077 0.000 1.285 11 L HN 0.661 nan 8.230 nan 0.000 0.409 12 S N 3.135 118.897 115.700 0.103 0.000 2.433 12 S HA 0.916 5.386 4.470 -0.001 0.000 0.310 12 S C -0.457 174.200 174.600 0.095 0.000 1.097 12 S CA -0.426 57.855 58.200 0.134 0.000 1.103 12 S CB 1.347 64.650 63.200 0.171 0.000 0.992 12 S HN 0.802 nan 8.310 nan 0.000 0.469 13 A N 2.687 125.557 122.820 0.083 0.000 2.401 13 A HA 0.825 5.145 4.320 -0.001 0.000 0.310 13 A C -0.257 177.345 177.584 0.029 0.000 1.075 13 A CA -0.720 51.343 52.037 0.042 0.000 0.746 13 A CB 1.291 20.307 19.000 0.027 0.000 1.277 13 A HN 0.601 nan 8.150 nan 0.000 0.425 14 S N 1.235 116.940 115.700 0.008 0.000 2.508 14 S HA 0.475 4.944 4.470 -0.001 0.000 0.284 14 S C 0.120 174.709 174.600 -0.018 0.000 1.192 14 S CA -0.575 57.621 58.200 -0.007 0.000 1.070 14 S CB 0.649 63.843 63.200 -0.010 0.000 1.004 14 S HN 0.567 nan 8.310 nan 0.000 0.493 15 L N 2.694 123.905 121.223 -0.021 0.000 2.747 15 L HA -0.009 4.330 4.340 -0.001 0.000 0.286 15 L C 1.545 178.395 176.870 -0.034 0.000 1.216 15 L CA 0.775 55.599 54.840 -0.026 0.000 0.930 15 L CB -0.861 41.183 42.059 -0.025 0.000 1.216 15 L HN 1.139 nan 8.230 nan 0.000 0.486 16 G N 1.775 110.548 108.800 -0.046 0.000 2.195 16 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.246 16 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.246 16 G C -0.023 174.842 174.900 -0.059 0.000 0.984 16 G CA -0.121 44.948 45.100 -0.052 0.000 0.633 16 G HN 0.633 nan 8.290 nan 0.000 0.525 17 D N 0.698 121.064 120.400 -0.057 0.000 2.302 17 D HA 0.449 5.088 4.640 -0.001 0.000 0.248 17 D C 0.543 176.789 176.300 -0.089 0.000 1.094 17 D CA -0.087 53.878 54.000 -0.059 0.000 0.897 17 D CB 1.249 42.024 40.800 -0.041 0.000 1.200 17 D HN 0.425 nan 8.370 nan 0.000 0.429 18 K N 1.277 121.621 120.400 -0.094 0.000 2.322 18 K HA 0.352 4.672 4.320 -0.001 0.000 0.283 18 K C -0.707 175.824 176.600 -0.116 0.000 1.042 18 K CA -0.536 55.676 56.287 -0.124 0.000 0.958 18 K CB 0.526 32.958 32.500 -0.115 0.000 0.984 18 K HN 0.309 nan 8.250 nan 0.000 0.473 19 V N 0.406 120.228 119.914 -0.153 0.000 2.735 19 V HA 0.595 4.714 4.120 -0.001 0.000 0.310 19 V C -0.826 175.164 176.094 -0.174 0.000 1.061 19 V CA -0.655 61.567 62.300 -0.130 0.000 0.913 19 V CB 1.870 33.630 31.823 -0.105 0.000 1.005 19 V HN 0.757 nan 8.190 nan 0.000 0.428 20 T N 5.404 119.885 114.554 -0.121 0.000 2.824 20 T HA 0.733 5.082 4.350 -0.001 0.000 0.282 20 T C -0.354 174.313 174.700 -0.056 0.000 0.993 20 T CA -0.186 61.837 62.100 -0.128 0.000 0.967 20 T CB 1.427 70.235 68.868 -0.100 0.000 0.960 20 T HN 0.685 nan 8.240 nan 0.000 0.441 21 I N 1.657 122.200 120.570 -0.044 0.000 2.707 21 I HA 0.534 4.703 4.170 -0.001 0.000 0.309 21 I C 0.363 176.552 176.117 0.120 0.000 1.001 21 I CA -0.609 60.732 61.300 0.067 0.000 1.129 21 I CB 2.093 40.172 38.000 0.131 0.000 1.308 21 I HN 0.493 nan 8.210 nan 0.000 0.466 22 T N 2.683 117.379 114.554 0.236 0.000 2.907 22 T HA 0.471 4.820 4.350 -0.001 0.000 0.292 22 T C -1.466 173.485 174.700 0.419 0.000 1.043 22 T CA -0.431 61.840 62.100 0.284 0.000 1.003 22 T CB 1.825 70.794 68.868 0.167 0.000 1.084 22 T HN 0.680 nan 8.240 nan 0.000 0.483 23 C N 2.495 122.051 119.300 0.426 0.000 2.782 23 C HA 0.726 5.185 4.460 -0.001 0.000 0.328 23 C C -1.450 173.702 174.990 0.269 0.000 1.145 23 C CA -0.387 58.833 59.018 0.338 0.000 1.358 23 C CB 1.226 29.161 27.740 0.326 0.000 1.841 23 C HN 0.983 nan 8.230 nan 0.000 0.477 24 Q N 3.571 123.482 119.800 0.184 0.000 2.310 24 Q HA 0.700 5.040 4.340 -0.001 0.000 0.270 24 Q C -0.673 175.401 176.000 0.124 0.000 1.025 24 Q CA -0.268 55.622 55.803 0.145 0.000 0.772 24 Q CB 1.916 30.711 28.738 0.094 0.000 1.253 24 Q HN 1.019 nan 8.270 nan 0.000 0.450 25 A N 1.847 124.751 122.820 0.140 0.000 2.293 25 A HA 0.375 4.695 4.320 -0.001 0.000 0.302 25 A C 0.708 178.336 177.584 0.072 0.000 1.119 25 A CA -0.141 51.959 52.037 0.104 0.000 0.823 25 A CB 0.873 19.951 19.000 0.130 0.000 1.097 25 A HN 0.920 nan 8.150 nan 0.000 0.491 26 S N 0.095 115.825 115.700 0.051 0.000 2.727 26 S HA 0.156 4.625 4.470 -0.001 0.000 0.226 26 S C 0.308 174.929 174.600 0.034 0.000 0.963 26 S CA 0.780 59.003 58.200 0.038 0.000 0.950 26 S CB -0.561 62.657 63.200 0.029 0.000 0.779 26 S HN 0.968 nan 8.310 nan 0.000 0.532 27 Q N 0.331 120.157 119.800 0.043 0.000 2.837 27 Q HA 0.118 4.457 4.340 -0.001 0.000 0.239 27 Q C -1.854 174.181 176.000 0.058 0.000 1.001 27 Q CA -0.698 55.128 55.803 0.038 0.000 0.960 27 Q CB 0.329 29.082 28.738 0.025 0.000 1.923 27 Q HN 0.197 nan 8.270 nan 0.000 0.471 28 N N 3.436 122.169 118.700 0.055 0.000 2.365 28 N HA 0.011 4.751 4.740 -0.001 0.000 0.265 28 N C 0.394 175.959 175.510 0.091 0.000 1.288 28 N CA 0.625 53.721 53.050 0.077 0.000 0.869 28 N CB 0.282 38.801 38.487 0.054 0.000 1.071 28 N HN 0.571 nan 8.380 nan 0.000 0.480 29 I N -1.124 119.527 120.570 0.136 0.000 3.889 29 I HA 0.301 4.470 4.170 -0.001 0.000 0.332 29 I C -0.491 175.702 176.117 0.128 0.000 1.493 29 I CA -0.481 60.879 61.300 0.100 0.000 1.158 29 I CB -0.216 37.792 38.000 0.013 0.000 1.117 29 I HN 0.196 nan 8.210 nan 0.000 0.411 30 D N 3.462 123.935 120.400 0.122 0.000 2.755 30 D HA -0.222 4.418 4.640 -0.001 0.000 0.227 30 D C 0.642 176.778 176.300 -0.274 0.000 1.211 30 D CA 1.090 55.100 54.000 0.016 0.000 0.663 30 D CB -0.710 40.158 40.800 0.113 0.000 0.983 30 D HN 0.721 nan 8.370 nan 0.000 0.407 31 K N -2.269 118.044 120.400 -0.145 0.000 3.495 31 K HA -0.289 4.030 4.320 -0.001 0.000 0.315 31 K C 0.080 176.334 176.600 -0.576 0.000 1.301 31 K CA 1.145 57.199 56.287 -0.388 0.000 0.985 31 K CB -1.501 30.601 32.500 -0.663 0.000 1.244 31 K HN 0.364 nan 8.250 nan 0.000 0.433 32 Y N 0.967 121.088 120.300 -0.299 0.000 3.028 32 Y HA 0.267 4.816 4.550 -0.001 0.000 0.381 32 Y C 0.698 176.080 175.900 -0.863 0.000 1.139 32 Y CA -0.103 57.615 58.100 -0.637 0.000 2.013 32 Y CB -0.037 37.971 38.460 -0.753 0.000 2.146 32 Y HN 0.198 nan 8.280 nan 0.000 0.412 33 I N 0.929 121.254 120.570 -0.408 0.000 2.441 33 I HA 0.774 4.943 4.170 -0.001 0.000 0.295 33 I C -0.611 175.621 176.117 0.192 0.000 0.994 33 I CA -0.791 60.368 61.300 -0.235 0.000 1.144 33 I CB 1.215 38.892 38.000 -0.538 0.000 1.314 33 I HN 0.236 nan 8.210 nan 0.000 0.445 34 A N 6.199 129.182 122.820 0.271 0.000 2.380 34 A HA 0.701 5.020 4.320 -0.001 0.000 0.315 34 A C -2.119 175.454 177.584 -0.019 0.000 1.101 34 A CA -0.450 51.737 52.037 0.250 0.000 0.771 34 A CB 0.860 20.013 19.000 0.255 0.000 1.287 34 A HN 0.754 nan 8.150 nan 0.000 0.436 35 W N 0.275 121.607 121.300 0.054 0.000 2.587 35 W HA 0.656 5.315 4.660 -0.001 0.000 0.324 35 W C -1.116 175.315 176.519 -0.146 0.000 1.040 35 W CA 0.097 57.422 57.345 -0.032 0.000 1.222 35 W CB 1.353 30.622 29.460 -0.317 0.000 1.381 35 W HN 0.596 nan 8.180 nan 0.000 0.483 36 Y N 1.236 121.666 120.300 0.217 0.000 2.524 36 Y HA 0.396 4.945 4.550 -0.001 0.000 0.344 36 Y C 0.071 176.030 175.900 0.097 0.000 1.012 36 Y CA -1.295 56.894 58.100 0.148 0.000 1.068 36 Y CB 2.108 40.665 38.460 0.161 0.000 1.249 36 Y HN 0.301 nan 8.280 nan 0.000 0.468 37 Q N 2.280 122.154 119.800 0.124 0.000 2.309 37 Q HA 0.446 4.785 4.340 -0.001 0.000 0.264 37 Q C -1.600 174.357 176.000 -0.072 0.000 1.008 37 Q CA -0.853 54.842 55.803 -0.181 0.000 0.853 37 Q CB 2.035 30.665 28.738 -0.179 0.000 1.314 37 Q HN 0.797 nan 8.270 nan 0.000 0.448 38 Q N 2.663 122.378 119.800 -0.141 0.000 2.347 38 Q HA 0.425 4.764 4.340 -0.001 0.000 0.271 38 Q C -1.663 174.299 176.000 -0.063 0.000 1.064 38 Q CA -0.568 55.209 55.803 -0.043 0.000 0.800 38 Q CB 1.943 30.708 28.738 0.045 0.000 1.304 38 Q HN 0.512 nan 8.270 nan 0.000 0.438 39 K N 3.064 123.443 120.400 -0.035 0.000 2.208 39 K HA 0.525 4.845 4.320 -0.001 0.000 0.247 39 K C -2.561 174.034 176.600 -0.008 0.000 0.953 39 K CA -2.131 54.145 56.287 -0.017 0.000 0.837 39 K CB 1.521 34.016 32.500 -0.008 0.000 1.131 39 K HN 0.401 nan 8.250 nan 0.000 0.431 40 P HA -0.090 nan 4.420 nan 0.000 0.258 40 P C 0.447 177.743 177.300 -0.007 0.000 1.172 40 P CA 1.156 64.257 63.100 0.002 0.000 0.762 40 P CB 0.203 31.908 31.700 0.009 0.000 0.764 41 G N 1.554 110.345 108.800 -0.014 0.000 2.159 41 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.256 41 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.256 41 G C 0.047 174.931 174.900 -0.025 0.000 0.977 41 G CA -0.093 44.996 45.100 -0.019 0.000 0.652 41 G HN 0.527 nan 8.290 nan 0.000 0.531 42 K N -0.060 120.322 120.400 -0.030 0.000 2.385 42 K HA 0.783 5.102 4.320 -0.001 0.000 0.248 42 K C 0.466 177.036 176.600 -0.050 0.000 0.955 42 K CA -0.118 56.150 56.287 -0.032 0.000 0.816 42 K CB 2.069 34.556 32.500 -0.021 0.000 1.250 42 K HN 0.634 nan 8.250 nan 0.000 0.434 43 A N 2.711 125.500 122.820 -0.051 0.000 2.448 43 A HA 0.357 4.676 4.320 -0.001 0.000 0.239 43 A C -2.129 175.423 177.584 -0.053 0.000 1.080 43 A CA -0.618 51.377 52.037 -0.069 0.000 0.779 43 A CB -0.680 18.288 19.000 -0.054 0.000 1.026 43 A HN 0.336 nan 8.150 nan 0.000 0.499 44 P HA 0.461 nan 4.420 nan 0.000 0.276 44 P C -0.594 176.789 177.300 0.139 0.000 1.244 44 P CA -0.373 62.726 63.100 -0.001 0.000 0.801 44 P CB 0.592 32.206 31.700 -0.143 0.000 1.006 45 R N 1.046 121.676 120.500 0.216 0.000 2.574 45 R HA 0.291 4.630 4.340 -0.001 0.000 0.288 45 R C -0.840 175.493 176.300 0.055 0.000 1.004 45 R CA -0.703 55.478 56.100 0.136 0.000 0.895 45 R CB 1.100 31.423 30.300 0.039 0.000 1.191 45 R HN 0.362 nan 8.270 nan 0.000 0.444 46 Q N 3.426 123.142 119.800 -0.140 0.000 2.337 46 Q HA 0.135 4.474 4.340 -0.001 0.000 0.270 46 Q C 0.364 176.224 176.000 -0.234 0.000 1.002 46 Q CA 0.272 55.775 55.803 -0.499 0.000 0.888 46 Q CB 0.975 29.471 28.738 -0.404 0.000 1.222 46 Q HN 0.626 nan 8.270 nan 0.000 0.400 47 L N 0.917 122.027 121.223 -0.189 0.000 2.586 47 L HA 0.390 4.729 4.340 -0.001 0.000 0.204 47 L C 0.227 177.135 176.870 0.063 0.000 1.053 47 L CA 0.239 55.031 54.840 -0.079 0.000 0.856 47 L CB 0.436 42.422 42.059 -0.122 0.000 1.192 47 L HN 0.559 nan 8.230 nan 0.000 0.484 48 I N -0.524 120.145 120.570 0.165 0.000 2.608 48 I HA 0.262 4.432 4.170 -0.001 0.000 0.295 48 I C -0.882 175.418 176.117 0.305 0.000 1.049 48 I CA -0.668 60.788 61.300 0.260 0.000 1.063 48 I CB 2.161 40.377 38.000 0.359 0.000 1.248 48 I HN 0.198 nan 8.210 nan 0.000 0.424 49 H N 3.405 122.593 119.070 0.197 0.000 2.865 49 H HA 0.450 5.005 4.556 -0.001 0.000 0.372 49 H C -0.630 174.922 175.328 0.372 0.000 1.173 49 H CA -1.021 55.188 56.048 0.268 0.000 1.147 49 H CB 0.940 30.810 29.762 0.181 0.000 1.805 49 H HN 0.552 nan 8.280 nan 0.000 0.553 50 Y N 1.559 122.014 120.300 0.258 0.000 3.168 50 Y HA -0.353 4.197 4.550 -0.001 0.000 0.207 50 Y C 0.847 176.743 175.900 -0.007 0.000 1.280 50 Y CA 1.479 59.621 58.100 0.070 0.000 1.235 50 Y CB -2.172 36.299 38.460 0.018 0.000 1.370 50 Y HN 1.224 nan 8.280 nan 0.000 0.537 51 T N -2.900 111.655 114.554 0.002 0.000 12.788 51 T HA -0.320 4.029 4.350 -0.001 0.000 0.415 51 T C 1.060 175.827 174.700 0.112 0.000 1.469 51 T CA 2.076 64.200 62.100 0.040 0.000 2.411 51 T CB -1.545 67.275 68.868 -0.080 0.000 2.796 51 T HN 0.476 nan 8.240 nan 0.000 0.707 52 S N 0.151 115.854 115.700 0.004 0.000 2.632 52 S HA 0.255 4.724 4.470 -0.001 0.000 0.237 52 S C 0.336 174.940 174.600 0.007 0.000 1.037 52 S CA 0.020 58.231 58.200 0.018 0.000 1.009 52 S CB 1.149 64.338 63.200 -0.019 0.000 0.974 52 S HN 0.618 nan 8.310 nan 0.000 0.544 53 T N 3.662 118.178 114.554 -0.064 0.000 2.729 53 T HA 0.395 4.744 4.350 -0.001 0.000 0.296 53 T C -0.337 174.335 174.700 -0.046 0.000 0.928 53 T CA -0.349 61.679 62.100 -0.121 0.000 1.045 53 T CB 0.514 69.169 68.868 -0.354 0.000 0.902 53 T HN -0.030 nan 8.240 nan 0.000 0.500 54 L N 4.567 125.826 121.223 0.060 0.000 2.513 54 L HA 0.101 4.440 4.340 -0.001 0.000 0.272 54 L C 0.493 177.466 176.870 0.172 0.000 1.187 54 L CA 0.309 55.222 54.840 0.122 0.000 0.895 54 L CB 0.129 42.255 42.059 0.113 0.000 1.147 54 L HN 0.409 nan 8.230 nan 0.000 0.483 55 V N 3.453 123.489 119.914 0.204 0.000 2.694 55 V HA -0.048 4.071 4.120 -0.001 0.000 0.306 55 V C 1.028 177.180 176.094 0.097 0.000 1.054 55 V CA 0.015 62.413 62.300 0.163 0.000 1.161 55 V CB 1.052 32.917 31.823 0.069 0.000 0.916 55 V HN 0.912 nan 8.190 nan 0.000 0.490 56 S N 3.978 119.727 115.700 0.081 0.000 2.593 56 S HA 0.296 4.765 4.470 -0.001 0.000 0.300 56 S C 1.363 175.991 174.600 0.047 0.000 1.267 56 S CA 0.758 58.994 58.200 0.061 0.000 1.065 56 S CB -0.161 63.067 63.200 0.046 0.000 0.807 56 S HN 1.895 nan 8.310 nan 0.000 0.499 57 G N 3.368 112.199 108.800 0.052 0.000 2.225 57 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.254 57 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.254 57 G C 0.256 175.195 174.900 0.066 0.000 0.988 57 G CA 0.298 45.429 45.100 0.051 0.000 0.625 57 G HN 0.923 nan 8.290 nan 0.000 0.527 58 T N 3.739 118.337 114.554 0.072 0.000 2.834 58 T HA 0.471 4.820 4.350 -0.001 0.000 0.298 58 T C -1.759 173.050 174.700 0.181 0.000 0.966 58 T CA -0.333 61.826 62.100 0.098 0.000 1.141 58 T CB 1.344 70.252 68.868 0.067 0.000 0.905 58 T HN 0.162 nan 8.240 nan 0.000 0.535 59 P HA 0.006 nan 4.420 nan 0.000 0.264 59 P C 0.996 178.431 177.300 0.225 0.000 1.179 59 P CA -0.036 63.214 63.100 0.250 0.000 0.763 59 P CB 0.434 32.312 31.700 0.296 0.000 0.806 60 S N 3.730 119.491 115.700 0.101 0.000 2.420 60 S HA -0.275 4.194 4.470 -0.001 0.000 0.237 60 S C 1.603 176.190 174.600 -0.021 0.000 1.023 60 S CA 1.200 59.428 58.200 0.046 0.000 0.991 60 S CB -0.746 62.461 63.200 0.012 0.000 0.792 60 S HN 0.626 nan 8.310 nan 0.000 0.488 61 R N 0.112 120.544 120.500 -0.114 0.000 2.193 61 R HA 0.067 4.406 4.340 -0.001 0.000 0.229 61 R C -0.303 175.732 176.300 -0.442 0.000 1.110 61 R CA 0.510 56.422 56.100 -0.314 0.000 0.988 61 R CB -0.591 29.447 30.300 -0.438 0.000 0.871 61 R HN 0.439 nan 8.270 nan 0.000 0.458 62 F N 1.687 121.575 119.950 -0.102 0.000 2.385 62 F HA 0.347 4.874 4.527 -0.001 0.000 0.336 62 F C 0.633 176.330 175.800 -0.172 0.000 1.100 62 F CA -0.162 57.728 58.000 -0.184 0.000 1.116 62 F CB 1.682 40.661 39.000 -0.035 0.000 1.166 62 F HN 0.143 nan 8.300 nan 0.000 0.511 63 S N 0.814 116.449 115.700 -0.108 0.000 2.615 63 S HA 0.925 5.394 4.470 -0.001 0.000 0.269 63 S C -0.895 173.615 174.600 -0.150 0.000 1.161 63 S CA -0.642 57.511 58.200 -0.078 0.000 0.817 63 S CB 1.689 64.834 63.200 -0.091 0.000 1.131 63 S HN 1.076 nan 8.310 nan 0.000 0.467 64 G N 0.010 108.786 108.800 -0.039 0.000 2.706 64 G HA2 0.667 4.626 3.960 -0.001 0.000 0.297 64 G HA3 0.667 4.626 3.960 -0.001 0.000 0.297 64 G C -1.335 173.594 174.900 0.049 0.000 1.403 64 G CA -0.601 44.500 45.100 0.000 0.000 0.954 64 G HN 0.891 nan 8.290 nan 0.000 0.500 65 S N -1.377 114.373 115.700 0.084 0.000 2.661 65 S HA 1.007 5.477 4.470 -0.001 0.000 0.285 65 S C 0.065 174.759 174.600 0.157 0.000 1.138 65 S CA 0.025 58.272 58.200 0.078 0.000 0.855 65 S CB 2.096 65.301 63.200 0.009 0.000 1.136 65 S HN 2.199 nan 8.310 nan 0.000 0.484 66 G N 0.635 109.472 108.800 0.063 0.000 2.339 66 G HA2 0.434 4.393 3.960 -0.001 0.000 0.381 66 G HA3 0.434 4.393 3.960 -0.001 0.000 0.381 66 G C -1.096 173.695 174.900 -0.182 0.000 1.400 66 G CA -0.102 44.925 45.100 -0.122 0.000 1.002 66 G HN 1.483 nan 8.290 nan 0.000 0.633 67 S N -1.262 114.140 115.700 -0.497 0.000 2.615 67 S HA 0.957 5.426 4.470 -0.001 0.000 0.269 67 S C 1.124 175.488 174.600 -0.394 0.000 1.161 67 S CA 0.584 58.621 58.200 -0.271 0.000 0.817 67 S CB 1.251 64.373 63.200 -0.129 0.000 1.131 67 S HN 2.931 nan 8.310 nan 0.000 0.467 68 G N 1.971 110.708 108.800 -0.105 0.000 2.646 68 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.324 68 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.324 68 G C 0.649 175.554 174.900 0.009 0.000 1.195 68 G CA 0.812 45.887 45.100 -0.043 0.000 0.976 68 G HN 0.900 nan 8.290 nan 0.000 0.546 69 R N 0.984 121.440 120.500 -0.074 0.000 2.265 69 R HA 0.173 4.513 4.340 -0.001 0.000 0.194 69 R C -0.319 175.943 176.300 -0.063 0.000 0.931 69 R CA 0.548 56.663 56.100 0.025 0.000 1.032 69 R CB 0.320 30.628 30.300 0.013 0.000 0.980 69 R HN 0.447 nan 8.270 nan 0.000 0.497 70 D N 0.021 120.173 120.400 -0.413 0.000 2.381 70 D HA 0.251 4.890 4.640 -0.001 0.000 0.235 70 D C -0.926 175.007 176.300 -0.610 0.000 1.068 70 D CA -0.061 53.750 54.000 -0.314 0.000 0.832 70 D CB 1.357 42.053 40.800 -0.173 0.000 1.101 70 D HN -0.083 nan 8.370 nan 0.000 0.515 71 Y N -0.047 120.333 120.300 0.134 0.000 2.605 71 Y HA 0.518 5.067 4.550 -0.001 0.000 0.343 71 Y C 0.636 176.700 175.900 0.274 0.000 1.036 71 Y CA -0.773 57.450 58.100 0.206 0.000 1.065 71 Y CB 2.358 40.981 38.460 0.273 0.000 1.288 71 Y HN 0.188 nan 8.280 nan 0.000 0.481 72 T N -1.135 113.656 114.554 0.396 0.000 2.923 72 T HA 0.640 4.989 4.350 -0.001 0.000 0.311 72 T C -1.786 172.888 174.700 -0.042 0.000 1.183 72 T CA -0.719 61.492 62.100 0.185 0.000 1.020 72 T CB 1.776 70.678 68.868 0.057 0.000 1.165 72 T HN 0.488 nan 8.240 nan 0.000 0.482 73 F N 1.274 120.882 119.950 -0.571 0.000 2.529 73 F HA 0.776 5.302 4.527 -0.001 0.000 0.320 73 F C -0.835 174.682 175.800 -0.472 0.000 1.118 73 F CA -0.333 57.143 58.000 -0.873 0.000 0.915 73 F CB 2.193 39.963 39.000 -2.051 0.000 1.161 73 F HN 0.758 nan 8.300 nan 0.000 0.445 74 S N 5.897 121.023 115.700 -0.956 0.000 2.542 74 S HA 0.681 5.150 4.470 -0.001 0.000 0.293 74 S C -0.825 173.285 174.600 -0.817 0.000 1.089 74 S CA -0.693 57.090 58.200 -0.694 0.000 0.961 74 S CB 1.526 64.492 63.200 -0.391 0.000 1.062 74 S HN 0.516 nan 8.310 nan 0.000 0.483 75 I N 2.666 122.873 120.570 -0.604 0.000 2.355 75 I HA 0.227 4.396 4.170 -0.001 0.000 0.288 75 I C 1.365 177.250 176.117 -0.387 0.000 0.999 75 I CA -0.450 60.512 61.300 -0.563 0.000 1.163 75 I CB 1.736 39.425 38.000 -0.519 0.000 1.316 75 I HN 0.764 nan 8.210 nan 0.000 0.454 76 S N 3.185 118.668 115.700 -0.362 0.000 2.382 76 S HA -0.096 4.373 4.470 -0.001 0.000 0.228 76 S C 0.936 175.417 174.600 -0.198 0.000 1.027 76 S CA 0.606 58.662 58.200 -0.241 0.000 0.991 76 S CB 0.027 63.107 63.200 -0.200 0.000 0.823 76 S HN 0.625 nan 8.310 nan 0.000 0.469 77 S N 0.755 116.323 115.700 -0.220 0.000 2.511 77 S HA 0.451 4.921 4.470 -0.001 0.000 0.233 77 S C -0.712 173.790 174.600 -0.163 0.000 1.104 77 S CA -0.747 57.358 58.200 -0.159 0.000 1.129 77 S CB 0.898 64.024 63.200 -0.124 0.000 1.159 77 S HN 0.265 nan 8.310 nan 0.000 0.451 78 V N 5.078 124.910 119.914 -0.136 0.000 2.694 78 V HA 0.214 4.333 4.120 -0.001 0.000 0.306 78 V C 0.523 176.579 176.094 -0.064 0.000 1.054 78 V CA 0.473 62.710 62.300 -0.104 0.000 1.161 78 V CB 0.548 32.336 31.823 -0.059 0.000 0.916 78 V HN 0.744 nan 8.190 nan 0.000 0.490 79 E N 2.195 122.374 120.200 -0.036 0.000 2.281 79 E HA 0.310 4.660 4.350 -0.001 0.000 0.262 79 E C 0.933 177.553 176.600 0.033 0.000 0.933 79 E CA -0.011 56.387 56.400 -0.003 0.000 0.809 79 E CB 1.886 31.589 29.700 0.005 0.000 1.242 79 E HN 0.702 nan 8.360 nan 0.000 0.418 80 S N 0.290 116.007 115.700 0.029 0.000 2.447 80 S HA -0.185 4.284 4.470 -0.001 0.000 0.233 80 S C 1.373 176.011 174.600 0.063 0.000 1.006 80 S CA 1.396 59.618 58.200 0.036 0.000 0.957 80 S CB -0.357 62.852 63.200 0.015 0.000 0.773 80 S HN 0.616 nan 8.310 nan 0.000 0.507 81 E N 1.401 121.647 120.200 0.076 0.000 2.338 81 E HA -0.125 4.224 4.350 -0.001 0.000 0.197 81 E C 0.563 177.260 176.600 0.163 0.000 1.007 81 E CA 1.045 57.506 56.400 0.101 0.000 0.849 81 E CB -0.386 29.373 29.700 0.098 0.000 0.774 81 E HN 0.461 nan 8.360 nan 0.000 0.506 82 D N 1.041 121.560 120.400 0.199 0.000 2.349 82 D HA 0.013 4.652 4.640 -0.001 0.000 0.224 82 D C 0.287 176.796 176.300 0.348 0.000 1.029 82 D CA 0.227 54.432 54.000 0.341 0.000 0.879 82 D CB 0.152 41.139 40.800 0.312 0.000 0.906 82 D HN 0.235 nan 8.370 nan 0.000 0.528 83 I N 1.946 122.642 120.570 0.210 0.000 2.453 83 I HA 0.249 4.418 4.170 -0.001 0.000 0.300 83 I C 0.730 176.937 176.117 0.150 0.000 1.159 83 I CA -0.052 61.357 61.300 0.182 0.000 1.379 83 I CB -0.945 37.120 38.000 0.108 0.000 1.460 83 I HN -0.158 nan 8.210 nan 0.000 0.601 84 A N 4.983 127.911 122.820 0.181 0.000 2.765 84 A HA 0.788 5.107 4.320 -0.001 0.000 0.305 84 A C -0.352 177.239 177.584 0.013 0.000 1.229 84 A CA -0.413 51.635 52.037 0.018 0.000 0.653 84 A CB 1.003 19.910 19.000 -0.155 0.000 1.375 84 A HN 0.389 nan 8.150 nan 0.000 0.540 85 S N -1.197 114.426 115.700 -0.127 0.000 2.690 85 S HA 0.754 5.223 4.470 -0.001 0.000 0.291 85 S C -1.651 172.675 174.600 -0.457 0.000 1.138 85 S CA 0.011 58.136 58.200 -0.125 0.000 1.013 85 S CB 0.617 63.793 63.200 -0.040 0.000 1.053 85 S HN 0.404 nan 8.310 nan 0.000 0.539 86 Y N 0.286 120.532 120.300 -0.090 0.000 2.421 86 Y HA 0.491 5.040 4.550 -0.001 0.000 0.339 86 Y C -1.165 174.607 175.900 -0.214 0.000 0.996 86 Y CA -0.746 57.347 58.100 -0.012 0.000 1.046 86 Y CB 1.243 39.753 38.460 0.083 0.000 1.226 86 Y HN 0.557 nan 8.280 nan 0.000 0.445 87 Y N 1.636 122.100 120.300 0.273 0.000 2.409 87 Y HA 0.529 5.078 4.550 -0.001 0.000 0.343 87 Y C 0.105 176.048 175.900 0.072 0.000 0.973 87 Y CA -1.422 56.788 58.100 0.183 0.000 1.064 87 Y CB 1.391 39.895 38.460 0.074 0.000 1.207 87 Y HN 0.764 nan 8.280 nan 0.000 0.452 88 C N 2.684 121.891 119.300 -0.156 0.000 2.466 88 C HA 0.811 5.270 4.460 -0.001 0.000 0.379 88 C C -0.461 174.434 174.990 -0.159 0.000 1.251 88 C CA -0.953 57.628 59.018 -0.729 0.000 2.263 88 C CB 0.296 27.341 27.740 -1.158 0.000 2.511 88 C HN 0.773 nan 8.230 nan 0.000 0.573 89 L N 3.337 124.451 121.223 -0.182 0.000 2.404 89 L HA 0.487 4.826 4.340 -0.001 0.000 0.272 89 L C -0.213 176.627 176.870 -0.051 0.000 0.980 89 L CA -0.178 54.565 54.840 -0.162 0.000 0.836 89 L CB 1.539 43.511 42.059 -0.145 0.000 1.238 89 L HN 0.978 nan 8.230 nan 0.000 0.408 90 Q N 3.823 123.563 119.800 -0.100 0.000 2.288 90 Q HA 0.398 4.737 4.340 -0.001 0.000 0.254 90 Q C -0.925 175.088 176.000 0.020 0.000 0.932 90 Q CA 0.232 55.982 55.803 -0.087 0.000 0.902 90 Q CB 0.881 29.548 28.738 -0.118 0.000 1.203 90 Q HN 0.662 nan 8.270 nan 0.000 0.415 91 Y N -0.539 119.697 120.300 -0.108 0.000 2.768 91 Y HA 0.381 4.930 4.550 -0.001 0.000 0.249 91 Y C 0.491 176.221 175.900 -0.282 0.000 1.146 91 Y CA -0.854 57.090 58.100 -0.260 0.000 1.171 91 Y CB -0.062 38.346 38.460 -0.088 0.000 1.249 91 Y HN 0.724 nan 8.280 nan 0.000 0.567 92 D N 2.067 122.274 120.400 -0.322 0.000 2.092 92 D HA -0.099 4.540 4.640 -0.001 0.000 0.193 92 D C -0.145 175.993 176.300 -0.270 0.000 0.994 92 D CA 1.879 55.710 54.000 -0.282 0.000 0.828 92 D CB 0.262 41.005 40.800 -0.096 0.000 0.963 92 D HN 0.359 nan 8.370 nan 0.000 0.450 93 T N 0.893 115.307 114.554 -0.233 0.000 3.011 93 T HA 0.466 4.815 4.350 -0.001 0.000 0.303 93 T C -0.105 174.444 174.700 -0.252 0.000 0.997 93 T CA -0.742 61.233 62.100 -0.209 0.000 1.007 93 T CB 1.779 70.572 68.868 -0.125 0.000 1.017 93 T HN 0.148 nan 8.240 nan 0.000 0.443 97 T N 3.671 118.183 114.554 -0.071 0.000 2.937 97 T HA 0.570 4.919 4.350 -0.001 0.000 0.297 97 T C -1.007 173.590 174.700 -0.171 0.000 0.991 97 T CA -0.687 61.368 62.100 -0.076 0.000 0.990 97 T CB 0.632 69.488 68.868 -0.019 0.000 0.991 97 T HN 0.246 nan 8.240 nan 0.000 0.440 98 F N 1.838 121.792 119.950 0.007 0.000 2.384 98 F HA 0.559 5.085 4.527 -0.002 0.000 0.338 98 F C 1.524 177.346 175.800 0.037 0.000 1.103 98 F CA -0.194 57.803 58.000 -0.006 0.000 1.157 98 F CB 0.675 39.636 39.000 -0.065 0.000 1.167 98 F HN 0.710 nan 8.300 nan 0.000 0.529 99 G N 0.827 109.779 108.800 0.253 0.000 2.750 99 G HA2 0.299 4.258 3.960 -0.001 0.000 0.250 99 G HA3 0.299 4.258 3.960 -0.001 0.000 0.250 99 G C 0.755 175.821 174.900 0.276 0.000 1.230 99 G CA -0.014 45.203 45.100 0.195 0.000 0.883 99 G HN 0.896 nan 8.290 nan 0.000 0.573 100 A N -0.933 121.999 122.820 0.187 0.000 2.067 100 A HA 0.541 4.860 4.320 -0.001 0.000 0.217 100 A C 1.449 179.131 177.584 0.163 0.000 1.156 100 A CA 1.595 53.739 52.037 0.179 0.000 0.683 100 A CB -0.666 18.402 19.000 0.114 0.000 0.808 100 A HN 2.560 nan 8.150 nan 0.000 0.455 101 G N -2.755 106.038 108.800 -0.012 0.000 2.576 101 G HA2 0.260 4.219 3.960 -0.001 0.000 0.686 101 G HA3 0.260 4.219 3.960 -0.001 0.000 0.686 101 G C -0.658 174.133 174.900 -0.182 0.000 1.242 101 G CA -0.378 44.445 45.100 -0.461 0.000 0.819 101 G HN 0.583 nan 8.290 nan 0.000 0.655 102 T N 1.452 115.904 114.554 -0.171 0.000 2.881 102 T HA 0.512 4.861 4.350 -0.001 0.000 0.291 102 T C 0.013 174.757 174.700 0.074 0.000 0.990 102 T CA -0.611 61.507 62.100 0.029 0.000 0.976 102 T CB 1.654 70.611 68.868 0.148 0.000 0.970 102 T HN 0.650 nan 8.240 nan 0.000 0.438 103 K N 3.450 123.899 120.400 0.081 0.000 2.267 103 K HA 0.401 4.720 4.320 -0.001 0.000 0.282 103 K C -0.707 175.994 176.600 0.167 0.000 1.078 103 K CA -0.787 55.570 56.287 0.117 0.000 0.903 103 K CB 0.409 32.966 32.500 0.094 0.000 1.111 103 K HN 0.317 nan 8.250 nan 0.000 0.475 104 L N 5.361 126.724 121.223 0.234 0.000 2.261 104 L HA 0.231 4.570 4.340 -0.001 0.000 0.289 104 L C -0.654 176.332 176.870 0.194 0.000 1.059 104 L CA 0.141 55.118 54.840 0.227 0.000 0.816 104 L CB 0.571 42.823 42.059 0.321 0.000 1.191 104 L HN 0.651 nan 8.230 nan 0.000 0.431 105 E N 4.118 124.425 120.200 0.178 0.000 2.249 105 E HA 0.567 4.916 4.350 -0.001 0.000 0.263 105 E C -1.220 175.476 176.600 0.161 0.000 0.950 105 E CA -0.863 55.652 56.400 0.190 0.000 0.827 105 E CB 1.688 31.554 29.700 0.277 0.000 1.220 105 E HN 0.571 nan 8.360 nan 0.000 0.411 106 L N 1.388 122.684 121.223 0.122 0.000 2.289 106 L HA 0.466 4.805 4.340 -0.001 0.000 0.285 106 L C -0.467 176.412 176.870 0.015 0.000 1.049 106 L CA -0.950 53.919 54.840 0.048 0.000 0.804 106 L CB 1.023 43.076 42.059 -0.010 0.000 1.195 106 L HN 0.550 nan 8.230 nan 0.000 0.428 107 K N 4.530 124.930 120.400 -0.001 0.000 2.154 107 K HA 0.535 4.855 4.320 -0.001 0.000 0.264 107 K C -0.763 175.678 176.600 -0.265 0.000 1.008 107 K CA -0.104 56.154 56.287 -0.048 0.000 0.937 107 K CB 0.789 33.319 32.500 0.050 0.000 1.002 107 K HN 0.751 nan 8.250 nan 0.000 0.469 108 R N 1.048 121.240 120.500 -0.514 0.000 2.741 108 R HA 0.670 5.009 4.340 -0.001 0.000 0.274 108 R C -1.315 174.834 176.300 -0.252 0.000 1.029 108 R CA -1.003 54.842 56.100 -0.425 0.000 0.880 108 R CB 0.347 30.342 30.300 -0.508 0.000 1.264 108 R HN 0.501 nan 8.270 nan 0.000 0.465 109 A N 1.374 124.136 122.820 -0.096 0.000 2.567 109 A HA 0.102 4.421 4.320 -0.001 0.000 0.240 109 A C -0.431 177.252 177.584 0.165 0.000 1.053 109 A CA 0.237 52.298 52.037 0.039 0.000 0.755 109 A CB -0.315 18.701 19.000 0.026 0.000 0.978 109 A HN 0.606 nan 8.150 nan 0.000 0.507 110 D N 0.988 121.549 120.400 0.269 0.000 2.533 110 D HA 0.343 4.982 4.640 -0.001 0.000 0.236 110 D C 0.271 176.741 176.300 0.283 0.000 1.137 110 D CA 1.580 55.793 54.000 0.355 0.000 0.867 110 D CB 0.663 41.600 40.800 0.229 0.000 1.170 110 D HN 0.725 nan 8.370 nan 0.000 0.474 111 A N 1.408 124.444 122.820 0.359 0.000 2.356 111 A HA 0.663 4.982 4.320 -0.001 0.000 0.310 111 A C -0.231 177.508 177.584 0.259 0.000 1.075 111 A CA -0.737 51.453 52.037 0.255 0.000 0.746 111 A CB 1.490 20.619 19.000 0.215 0.000 1.221 111 A HN 0.554 nan 8.150 nan 0.000 0.443 112 A N 3.899 126.824 122.820 0.174 0.000 2.401 112 A HA 0.673 4.992 4.320 -0.001 0.000 0.259 112 A C -2.281 175.355 177.584 0.087 0.000 1.103 112 A CA -1.224 50.889 52.037 0.126 0.000 0.789 112 A CB -0.338 18.719 19.000 0.095 0.000 1.035 112 A HN 0.595 nan 8.150 nan 0.000 0.491 113 P HA 0.267 nan 4.420 nan 0.000 0.278 113 P C -0.261 177.065 177.300 0.044 0.000 1.238 113 P CA 0.005 63.129 63.100 0.041 0.000 0.794 113 P CB 0.961 32.577 31.700 -0.140 0.000 0.955 114 T N -0.533 114.068 114.554 0.079 0.000 2.767 114 T HA 0.543 4.892 4.350 -0.001 0.000 0.284 114 T C -0.116 174.632 174.700 0.079 0.000 0.973 114 T CA -0.606 61.533 62.100 0.065 0.000 0.996 114 T CB 0.464 69.372 68.868 0.067 0.000 0.927 114 T HN 0.146 nan 8.240 nan 0.000 0.456 115 V N 2.632 122.579 119.914 0.054 0.000 2.715 115 V HA 0.808 4.928 4.120 -0.001 0.000 0.310 115 V C -0.168 175.963 176.094 0.062 0.000 1.054 115 V CA -0.908 61.425 62.300 0.054 0.000 0.928 115 V CB 2.144 33.958 31.823 -0.015 0.000 1.007 115 V HN 1.121 nan 8.190 nan 0.000 0.437 116 S N 3.412 119.170 115.700 0.097 0.000 2.603 116 S HA 0.610 5.079 4.470 -0.001 0.000 0.274 116 S C -0.781 173.779 174.600 -0.067 0.000 1.168 116 S CA -0.332 57.881 58.200 0.020 0.000 0.963 116 S CB 1.753 65.056 63.200 0.173 0.000 1.078 116 S HN 0.718 nan 8.310 nan 0.000 0.477 117 I N 2.679 123.131 120.570 -0.198 0.000 2.577 117 I HA 0.731 4.900 4.170 -0.001 0.000 0.305 117 I C -1.764 174.233 176.117 -0.199 0.000 0.986 117 I CA -0.938 60.359 61.300 -0.005 0.000 1.189 117 I CB 0.889 39.053 38.000 0.274 0.000 1.355 117 I HN 0.593 nan 8.210 nan 0.000 0.476 118 F N 6.332 126.563 119.950 0.468 0.000 2.573 118 F HA 0.480 5.007 4.527 -0.001 0.000 0.316 118 F C -2.413 173.678 175.800 0.485 0.000 1.148 118 F CA -1.757 56.472 58.000 0.383 0.000 0.940 118 F CB 1.824 40.916 39.000 0.153 0.000 1.214 118 F HN 0.229 nan 8.300 nan 0.000 0.448 119 P HA 0.309 nan 4.420 nan 0.000 0.286 119 P C -2.710 174.678 177.300 0.147 0.000 1.261 119 P CA -1.937 61.450 63.100 0.479 0.000 0.821 119 P CB 0.595 32.514 31.700 0.366 0.000 1.013 120 P HA -0.024 nan 4.420 nan 0.000 0.265 120 P C 0.308 177.562 177.300 -0.077 0.000 1.187 120 P CA 0.415 63.406 63.100 -0.181 0.000 0.766 120 P CB 0.100 31.534 31.700 -0.443 0.000 0.820 121 S N 2.464 118.138 115.700 -0.044 0.000 2.608 121 S HA 0.165 4.635 4.470 -0.001 0.000 0.261 121 S C 1.623 176.218 174.600 -0.009 0.000 1.314 121 S CA -0.651 57.546 58.200 -0.006 0.000 0.992 121 S CB 0.231 63.427 63.200 -0.006 0.000 0.935 121 S HN 0.381 nan 8.310 nan 0.000 0.564 122 M N 0.663 120.270 119.600 0.012 0.000 2.149 122 M HA -0.145 4.334 4.480 -0.001 0.000 0.261 122 M C 2.187 178.489 176.300 0.003 0.000 1.064 122 M CA 1.692 57.002 55.300 0.016 0.000 1.102 122 M CB -0.726 31.887 32.600 0.022 0.000 1.369 122 M HN 0.795 nan 8.290 nan 0.000 0.408 123 E N -0.004 120.193 120.200 -0.005 0.000 2.028 123 E HA -0.240 4.109 4.350 -0.001 0.000 0.191 123 E C 2.022 178.610 176.600 -0.020 0.000 0.988 123 E CA 1.114 57.508 56.400 -0.009 0.000 0.799 123 E CB -0.206 29.488 29.700 -0.010 0.000 0.755 123 E HN 0.508 nan 8.360 nan 0.000 0.447 124 Q N 0.942 120.721 119.800 -0.035 0.000 2.045 124 Q HA -0.224 4.115 4.340 -0.001 0.000 0.206 124 Q C 2.330 178.302 176.000 -0.047 0.000 0.991 124 Q CA 1.458 57.230 55.803 -0.052 0.000 0.851 124 Q CB -0.191 28.497 28.738 -0.083 0.000 0.911 124 Q HN 0.267 nan 8.270 nan 0.000 0.418 125 L N 0.087 121.282 121.223 -0.047 0.000 2.089 125 L HA -0.270 4.069 4.340 -0.001 0.000 0.213 125 L C 2.455 179.324 176.870 -0.003 0.000 1.079 125 L CA 1.724 56.551 54.840 -0.023 0.000 0.758 125 L CB -0.744 41.319 42.059 0.006 0.000 0.891 125 L HN 0.323 nan 8.230 nan 0.000 0.433 126 T N -1.779 112.773 114.554 -0.003 0.000 2.833 126 T HA -0.197 4.152 4.350 -0.001 0.000 0.269 126 T C 2.113 176.811 174.700 -0.003 0.000 1.054 126 T CA 1.509 63.610 62.100 0.001 0.000 1.135 126 T CB -0.163 68.705 68.868 0.001 0.000 0.869 126 T HN 0.336 nan 8.240 nan 0.000 0.466 127 S N -0.039 115.654 115.700 -0.012 0.000 2.419 127 S HA 0.070 4.539 4.470 -0.001 0.000 0.233 127 S C 1.840 176.432 174.600 -0.013 0.000 1.016 127 S CA 1.507 59.698 58.200 -0.014 0.000 0.974 127 S CB -0.611 62.575 63.200 -0.023 0.000 0.786 127 S HN 0.823 nan 8.310 nan 0.000 0.492 128 G N -0.695 108.098 108.800 -0.011 0.000 2.159 128 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.227 128 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.227 128 G C 0.244 175.134 174.900 -0.016 0.000 0.986 128 G CA 0.023 45.119 45.100 -0.006 0.000 0.651 128 G HN 0.995 nan 8.290 nan 0.000 0.523 129 G N -1.005 107.774 108.800 -0.036 0.000 2.537 129 G HA2 0.978 4.937 3.960 -0.001 0.000 0.323 129 G HA3 0.978 4.937 3.960 -0.001 0.000 0.323 129 G C -0.405 174.433 174.900 -0.103 0.000 1.207 129 G CA -0.129 44.935 45.100 -0.060 0.000 0.976 129 G HN 1.769 nan 8.290 nan 0.000 0.487 130 A N 0.160 122.893 122.820 -0.145 0.000 2.500 130 A HA 0.694 5.013 4.320 -0.001 0.000 0.288 130 A C -0.637 176.780 177.584 -0.280 0.000 1.045 130 A CA -0.433 51.448 52.037 -0.260 0.000 0.830 130 A CB 1.124 19.974 19.000 -0.249 0.000 1.337 130 A HN 0.858 nan 8.150 nan 0.000 0.400 131 T N 1.796 116.163 114.554 -0.312 0.000 2.991 131 T HA 0.550 4.899 4.350 -0.001 0.000 0.303 131 T C -0.661 173.842 174.700 -0.328 0.000 1.015 131 T CA -0.437 61.481 62.100 -0.302 0.000 1.007 131 T CB 1.570 70.315 68.868 -0.205 0.000 1.034 131 T HN 0.666 nan 8.240 nan 0.000 0.446 132 V N 3.568 123.220 119.914 -0.437 0.000 2.472 132 V HA 0.661 4.780 4.120 -0.001 0.000 0.290 132 V C -0.215 175.736 176.094 -0.239 0.000 1.037 132 V CA -0.618 61.458 62.300 -0.374 0.000 0.908 132 V CB 1.760 33.218 31.823 -0.608 0.000 0.985 132 V HN 0.719 nan 8.190 nan 0.000 0.454 133 V N 3.418 123.383 119.914 0.084 0.000 2.656 133 V HA 0.530 4.649 4.120 -0.001 0.000 0.307 133 V C -0.406 175.830 176.094 0.237 0.000 1.051 133 V CA -0.527 61.837 62.300 0.107 0.000 0.893 133 V CB 1.883 33.619 31.823 -0.145 0.000 0.999 133 V HN 1.009 nan 8.190 nan 0.000 0.426 134 c N 5.216 123.877 118.600 0.101 0.000 2.563 134 c HA 0.847 5.416 4.570 -0.001 0.000 0.314 134 c C -1.317 172.667 174.090 -0.177 0.000 1.199 134 c CA -0.503 55.786 56.329 -0.067 0.000 1.564 134 c CB 0.950 43.241 42.510 -0.365 0.000 2.173 134 c HN 0.706 nan 8.230 nan 0.000 0.485 135 F N 4.028 124.085 119.950 0.178 0.000 2.518 135 F HA 0.598 5.124 4.527 -0.001 0.000 0.323 135 F C -0.082 175.777 175.800 0.098 0.000 1.129 135 F CA -0.771 57.327 58.000 0.164 0.000 0.920 135 F CB 2.088 41.230 39.000 0.238 0.000 1.160 135 F HN 0.304 nan 8.300 nan 0.000 0.440 136 V N 3.940 124.043 119.914 0.316 0.000 2.340 136 V HA 0.426 4.545 4.120 -0.001 0.000 0.277 136 V C -0.706 175.598 176.094 0.349 0.000 1.017 136 V CA -0.723 61.691 62.300 0.191 0.000 0.820 136 V CB 0.966 32.797 31.823 0.013 0.000 1.028 136 V HN 0.614 nan 8.190 nan 0.000 0.436 137 N N 3.065 121.939 118.700 0.289 0.000 2.384 137 N HA 0.481 5.220 4.740 -0.001 0.000 0.301 137 N C -0.053 175.602 175.510 0.241 0.000 1.133 137 N CA -0.582 52.611 53.050 0.239 0.000 0.853 137 N CB 1.119 39.679 38.487 0.122 0.000 1.241 137 N HN 0.545 nan 8.380 nan 0.000 0.502 138 N N 0.536 119.295 118.700 0.099 0.000 2.642 138 N HA -0.209 4.530 4.740 -0.001 0.000 0.269 138 N C -1.221 174.360 175.510 0.119 0.000 1.073 138 N CA 0.814 53.883 53.050 0.031 0.000 0.748 138 N CB -1.424 37.086 38.487 0.038 0.000 0.894 138 N HN 0.463 nan 8.380 nan 0.000 0.548 139 F N -1.409 118.584 119.950 0.072 0.000 2.611 139 F HA 0.841 5.367 4.527 -0.001 0.000 0.324 139 F C -0.455 175.507 175.800 0.270 0.000 1.061 139 F CA -1.441 56.585 58.000 0.044 0.000 0.954 139 F CB 1.415 40.254 39.000 -0.269 0.000 1.301 139 F HN 0.037 nan 8.300 nan 0.000 0.482 140 Y N 1.720 122.268 120.300 0.413 0.000 2.480 140 Y HA 0.541 5.090 4.550 -0.001 0.000 0.329 140 Y C -3.063 173.137 175.900 0.499 0.000 1.127 140 Y CA -2.230 56.120 58.100 0.416 0.000 1.037 140 Y CB 2.505 41.102 38.460 0.227 0.000 1.320 140 Y HN 0.504 nan 8.280 nan 0.000 0.446 141 P HA 0.251 nan 4.420 nan 0.000 0.279 141 P C 0.130 177.414 177.300 -0.027 0.000 1.276 141 P CA -0.199 62.444 63.100 -0.763 0.000 0.801 141 P CB 1.237 32.548 31.700 -0.647 0.000 1.127 142 R N -0.291 120.039 120.500 -0.283 0.000 2.105 142 R HA -0.107 4.232 4.340 -0.001 0.000 0.239 142 R C -0.108 176.234 176.300 0.070 0.000 1.135 142 R CA 1.217 57.133 56.100 -0.307 0.000 0.967 142 R CB -0.650 29.163 30.300 -0.812 0.000 0.861 142 R HN 0.470 nan 8.270 nan 0.000 0.442 143 D N 0.436 120.824 120.400 -0.019 0.000 2.487 143 D HA 0.138 4.778 4.640 -0.001 0.000 0.243 143 D C -0.274 176.063 176.300 0.063 0.000 1.154 143 D CA 0.937 54.933 54.000 -0.008 0.000 0.876 143 D CB 0.631 41.391 40.800 -0.067 0.000 1.161 143 D HN 0.242 nan 8.370 nan 0.000 0.478 144 I N 0.358 120.935 120.570 0.012 0.000 2.842 144 I HA 0.221 4.390 4.170 -0.001 0.000 0.296 144 I C -1.526 174.547 176.117 -0.074 0.000 1.538 144 I CA -0.395 60.877 61.300 -0.046 0.000 0.994 144 I CB 1.518 39.357 38.000 -0.269 0.000 1.372 144 I HN 0.364 nan 8.210 nan 0.000 0.478 145 S N 5.042 120.684 115.700 -0.097 0.000 2.789 145 S HA 0.639 5.108 4.470 -0.001 0.000 0.286 145 S C -1.012 173.516 174.600 -0.121 0.000 1.153 145 S CA -0.659 57.490 58.200 -0.085 0.000 1.084 145 S CB 1.247 64.410 63.200 -0.061 0.000 1.036 145 S HN 0.383 nan 8.310 nan 0.000 0.484 146 V N 3.193 123.026 119.914 -0.136 0.000 2.686 146 V HA 0.590 4.709 4.120 -0.001 0.000 0.295 146 V C 0.148 176.127 176.094 -0.192 0.000 1.057 146 V CA -0.407 61.770 62.300 -0.204 0.000 1.012 146 V CB 1.698 33.374 31.823 -0.244 0.000 1.006 146 V HN 0.934 nan 8.190 nan 0.000 0.477 147 K N 2.795 123.036 120.400 -0.265 0.000 2.468 147 K HA 0.403 4.722 4.320 -0.001 0.000 0.252 147 K C -1.845 174.590 176.600 -0.274 0.000 0.932 147 K CA -0.619 55.563 56.287 -0.176 0.000 0.794 147 K CB 1.577 34.021 32.500 -0.094 0.000 1.241 147 K HN 0.620 nan 8.250 nan 0.000 0.428 148 W N 2.778 124.057 121.300 -0.035 0.000 2.512 148 W HA 0.456 5.115 4.660 -0.001 0.000 0.335 148 W C -0.243 176.256 176.519 -0.033 0.000 1.088 148 W CA -0.600 56.723 57.345 -0.036 0.000 1.236 148 W CB 1.520 30.960 29.460 -0.033 0.000 1.307 148 W HN 0.236 nan 8.180 nan 0.000 0.567 149 K N 3.081 123.630 120.400 0.248 0.000 2.535 149 K HA 0.421 4.740 4.320 -0.001 0.000 0.250 149 K C -1.260 175.372 176.600 0.054 0.000 0.948 149 K CA -0.718 55.629 56.287 0.100 0.000 0.796 149 K CB 1.845 34.368 32.500 0.038 0.000 1.216 149 K HN 0.348 nan 8.250 nan 0.000 0.432 150 I N 3.422 123.960 120.570 -0.053 0.000 2.347 150 I HA 0.126 4.296 4.170 -0.001 0.000 0.283 150 I C -0.516 175.437 176.117 -0.274 0.000 1.058 150 I CA -0.348 60.800 61.300 -0.253 0.000 1.202 150 I CB 0.823 38.632 38.000 -0.319 0.000 1.386 150 I HN 0.629 nan 8.210 nan 0.000 0.475 151 D N 5.458 125.723 120.400 -0.226 0.000 2.746 151 D HA -0.175 4.465 4.640 -0.001 0.000 0.241 151 D C 1.131 177.389 176.300 -0.069 0.000 1.140 151 D CA 1.264 55.196 54.000 -0.114 0.000 0.707 151 D CB -0.839 39.933 40.800 -0.046 0.000 1.034 151 D HN 1.117 nan 8.370 nan 0.000 0.423 152 G N -0.101 108.667 108.800 -0.054 0.000 2.166 152 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.260 152 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.260 152 G C 0.260 175.142 174.900 -0.030 0.000 0.986 152 G CA 0.926 46.007 45.100 -0.030 0.000 0.683 152 G HN 1.300 nan 8.290 nan 0.000 0.527 153 S N 0.019 115.691 115.700 -0.047 0.000 2.561 153 S HA 0.675 5.144 4.470 -0.001 0.000 0.303 153 S C 0.147 174.730 174.600 -0.028 0.000 1.110 153 S CA -0.119 58.057 58.200 -0.040 0.000 1.034 153 S CB 2.460 65.626 63.200 -0.057 0.000 1.010 153 S HN 0.715 nan 8.310 nan 0.000 0.482 154 E N 2.121 122.319 120.200 -0.004 0.000 2.435 154 E HA 0.290 4.639 4.350 -0.001 0.000 0.254 154 E C -0.612 176.006 176.600 0.030 0.000 1.289 154 E CA -0.432 55.983 56.400 0.025 0.000 0.983 154 E CB 0.240 29.954 29.700 0.022 0.000 1.010 154 E HN 0.614 nan 8.360 nan 0.000 0.509 155 Q N -0.489 119.351 119.800 0.066 0.000 2.263 155 Q HA 0.272 4.611 4.340 -0.001 0.000 0.262 155 Q C -0.398 175.645 176.000 0.071 0.000 0.984 155 Q CA -0.507 55.333 55.803 0.060 0.000 0.813 155 Q CB 1.616 30.398 28.738 0.074 0.000 1.299 155 Q HN 0.508 nan 8.270 nan 0.000 0.428 156 R N 1.443 121.965 120.500 0.038 0.000 2.140 156 R HA 0.238 4.577 4.340 -0.001 0.000 0.200 156 R C -0.210 176.103 176.300 0.021 0.000 1.069 156 R CA 0.002 56.124 56.100 0.036 0.000 1.088 156 R CB 0.150 30.465 30.300 0.024 0.000 1.012 156 R HN 0.556 nan 8.270 nan 0.000 0.500 157 D N 0.352 120.754 120.400 0.002 0.000 2.345 157 D HA 0.199 4.838 4.640 -0.001 0.000 0.247 157 D C 0.871 177.150 176.300 -0.034 0.000 1.108 157 D CA 1.193 55.187 54.000 -0.011 0.000 0.894 157 D CB 0.859 41.652 40.800 -0.011 0.000 1.203 157 D HN 0.443 nan 8.370 nan 0.000 0.430 158 G N 1.937 110.715 108.800 -0.037 0.000 2.168 158 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.257 158 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.257 158 G C 0.310 175.154 174.900 -0.093 0.000 0.997 158 G CA 0.517 45.577 45.100 -0.066 0.000 0.708 158 G HN 0.476 nan 8.290 nan 0.000 0.520 159 V N 0.533 120.419 119.914 -0.046 0.000 2.743 159 V HA 0.825 4.944 4.120 -0.001 0.000 0.301 159 V C 0.402 176.516 176.094 0.033 0.000 1.057 159 V CA 0.053 62.350 62.300 -0.005 0.000 1.006 159 V CB 1.566 33.456 31.823 0.112 0.000 1.024 159 V HN 1.091 nan 8.190 nan 0.000 0.473 160 L N 1.532 122.799 121.223 0.073 0.000 2.588 160 L HA 0.872 5.212 4.340 -0.001 0.000 0.263 160 L C -1.252 175.686 176.870 0.113 0.000 0.935 160 L CA -0.684 54.199 54.840 0.071 0.000 0.891 160 L CB 1.899 43.980 42.059 0.036 0.000 1.318 160 L HN 0.654 nan 8.230 nan 0.000 0.409 161 D N 0.939 121.400 120.400 0.102 0.000 2.423 161 D HA 0.865 5.504 4.640 -0.001 0.000 0.235 161 D C -0.892 175.467 176.300 0.098 0.000 1.011 161 D CA -0.734 53.333 54.000 0.111 0.000 0.963 161 D CB 2.184 43.044 40.800 0.100 0.000 1.349 161 D HN 0.629 nan 8.370 nan 0.000 0.508 162 S N -0.208 115.561 115.700 0.115 0.000 2.592 162 S HA 0.529 4.998 4.470 -0.001 0.000 0.275 162 S C -1.861 172.822 174.600 0.138 0.000 1.169 162 S CA -0.684 57.584 58.200 0.114 0.000 0.958 162 S CB 0.886 64.154 63.200 0.114 0.000 1.095 162 S HN 0.433 nan 8.310 nan 0.000 0.471 163 V N 3.958 123.948 119.914 0.128 0.000 2.656 163 V HA 0.628 4.747 4.120 -0.001 0.000 0.307 163 V C 0.654 176.830 176.094 0.137 0.000 1.051 163 V CA -0.661 61.730 62.300 0.151 0.000 0.893 163 V CB 2.134 34.046 31.823 0.148 0.000 0.999 163 V HN 0.999 nan 8.190 nan 0.000 0.426 164 T N 0.200 114.838 114.554 0.140 0.000 2.788 164 T HA 0.331 4.680 4.350 -0.001 0.000 0.280 164 T C -0.177 174.613 174.700 0.149 0.000 0.984 164 T CA -0.716 61.448 62.100 0.106 0.000 0.972 164 T CB 0.791 69.690 68.868 0.051 0.000 1.039 164 T HN 0.538 nan 8.240 nan 0.000 0.530 165 D N 1.015 121.466 120.400 0.085 0.000 2.345 165 D HA 0.102 4.742 4.640 -0.001 0.000 0.247 165 D C 0.403 176.666 176.300 -0.061 0.000 1.108 165 D CA -0.043 54.003 54.000 0.078 0.000 0.894 165 D CB 0.778 41.603 40.800 0.041 0.000 1.203 165 D HN 0.712 nan 8.370 nan 0.000 0.430 166 Q N 2.086 121.762 119.800 -0.207 0.000 2.478 166 Q HA -0.142 4.197 4.340 -0.001 0.000 0.323 166 Q C -0.022 175.796 176.000 -0.304 0.000 1.087 166 Q CA 0.200 55.641 55.803 -0.604 0.000 1.056 166 Q CB 0.385 28.784 28.738 -0.564 0.000 1.018 166 Q HN 0.307 nan 8.270 nan 0.000 0.387 167 D N 2.409 122.629 120.400 -0.299 0.000 2.525 167 D HA -0.089 4.550 4.640 -0.001 0.000 0.235 167 D C 0.590 176.805 176.300 -0.142 0.000 1.137 167 D CA 0.793 54.687 54.000 -0.176 0.000 0.868 167 D CB 0.947 41.649 40.800 -0.162 0.000 1.180 167 D HN 0.738 nan 8.370 nan 0.000 0.465 168 S N 3.693 119.337 115.700 -0.094 0.000 2.406 168 S HA -0.118 4.352 4.470 -0.001 0.000 0.228 168 S C 1.625 176.184 174.600 -0.068 0.000 1.020 168 S CA 0.663 58.822 58.200 -0.069 0.000 0.965 168 S CB 0.186 63.359 63.200 -0.046 0.000 0.798 168 S HN 0.492 nan 8.310 nan 0.000 0.488 169 K N 1.380 121.739 120.400 -0.069 0.000 2.063 169 K HA 0.012 4.331 4.320 -0.001 0.000 0.204 169 K C 1.580 178.137 176.600 -0.072 0.000 1.039 169 K CA 1.397 57.648 56.287 -0.060 0.000 0.957 169 K CB -0.099 32.371 32.500 -0.049 0.000 0.764 169 K HN 0.561 nan 8.250 nan 0.000 0.447 170 D N -1.429 118.920 120.400 -0.086 0.000 2.379 170 D HA 0.066 4.705 4.640 -0.001 0.000 0.208 170 D C -0.028 176.191 176.300 -0.136 0.000 1.065 170 D CA 0.088 54.032 54.000 -0.093 0.000 0.848 170 D CB 0.625 41.382 40.800 -0.073 0.000 0.949 170 D HN -0.060 nan 8.370 nan 0.000 0.509 171 S N -1.175 114.424 115.700 -0.168 0.000 3.361 171 S HA -0.182 4.287 4.470 -0.001 0.000 0.288 171 S C 0.614 175.042 174.600 -0.287 0.000 1.269 171 S CA 0.981 59.042 58.200 -0.233 0.000 0.976 171 S CB -2.648 60.415 63.200 -0.229 0.000 1.162 171 S HN 0.845 nan 8.310 nan 0.000 0.643 172 T N -1.225 113.186 114.554 -0.239 0.000 2.849 172 T HA 0.739 5.088 4.350 -0.001 0.000 0.276 172 T C -0.116 174.328 174.700 -0.427 0.000 0.971 172 T CA -0.468 61.516 62.100 -0.192 0.000 0.949 172 T CB 0.857 69.665 68.868 -0.100 0.000 1.093 172 T HN 0.179 nan 8.240 nan 0.000 0.545 173 Y N -0.905 119.170 120.300 -0.374 0.000 2.621 173 Y HA 0.666 5.215 4.550 -0.001 0.000 0.334 173 Y C 0.309 175.782 175.900 -0.712 0.000 1.074 173 Y CA -0.812 56.961 58.100 -0.545 0.000 1.149 173 Y CB 2.537 40.571 38.460 -0.711 0.000 1.302 173 Y HN 0.839 nan 8.280 nan 0.000 0.501 174 S N 1.388 116.956 115.700 -0.220 0.000 2.535 174 S HA 0.561 5.030 4.470 -0.001 0.000 0.272 174 S C -1.364 173.383 174.600 0.245 0.000 1.149 174 S CA -0.822 57.395 58.200 0.028 0.000 0.888 174 S CB 1.896 65.121 63.200 0.041 0.000 1.110 174 S HN 0.619 nan 8.310 nan 0.000 0.463 175 M N 2.054 121.913 119.600 0.432 0.000 2.602 175 M HA 0.735 5.214 4.480 -0.001 0.000 0.312 175 M C -1.123 175.368 176.300 0.320 0.000 1.181 175 M CA -0.230 55.275 55.300 0.342 0.000 0.910 175 M CB 2.055 34.852 32.600 0.328 0.000 1.723 175 M HN 0.610 nan 8.290 nan 0.000 0.459 176 S N 2.088 117.951 115.700 0.270 0.000 2.776 176 S HA 0.553 5.022 4.470 -0.001 0.000 0.284 176 S C -1.470 173.230 174.600 0.167 0.000 1.160 176 S CA -0.557 57.817 58.200 0.289 0.000 1.051 176 S CB 1.398 64.843 63.200 0.409 0.000 1.037 176 S HN 0.763 nan 8.310 nan 0.000 0.485 177 S N 3.164 118.938 115.700 0.123 0.000 2.549 177 S HA 0.870 5.339 4.470 -0.001 0.000 0.297 177 S C -0.709 174.114 174.600 0.370 0.000 1.115 177 S CA -0.144 58.184 58.200 0.212 0.000 1.059 177 S CB 1.437 64.691 63.200 0.091 0.000 1.046 177 S HN 0.774 nan 8.310 nan 0.000 0.506 178 T N 3.400 118.182 114.554 0.380 0.000 2.956 178 T HA 0.525 4.874 4.350 -0.001 0.000 0.312 178 T C -1.787 172.813 174.700 -0.167 0.000 1.151 178 T CA -0.457 61.719 62.100 0.127 0.000 1.024 178 T CB 1.423 70.298 68.868 0.011 0.000 1.140 178 T HN 0.512 nan 8.240 nan 0.000 0.473 179 L N 2.068 122.932 121.223 -0.599 0.000 2.365 179 L HA 0.817 5.156 4.340 -0.001 0.000 0.273 179 L C -0.619 175.988 176.870 -0.439 0.000 1.000 179 L CA -0.101 54.316 54.840 -0.706 0.000 0.819 179 L CB 2.056 43.348 42.059 -1.279 0.000 1.284 179 L HN 0.617 nan 8.230 nan 0.000 0.418 180 S N 4.564 120.091 115.700 -0.288 0.000 2.509 180 S HA 0.927 5.396 4.470 -0.001 0.000 0.297 180 S C -0.937 173.564 174.600 -0.165 0.000 1.118 180 S CA -0.383 57.696 58.200 -0.202 0.000 1.074 180 S CB 1.367 64.489 63.200 -0.131 0.000 1.038 180 S HN 0.451 nan 8.310 nan 0.000 0.498 181 L N 1.109 122.249 121.223 -0.138 0.000 2.630 181 L HA 0.584 4.923 4.340 -0.001 0.000 0.258 181 L C 0.301 177.142 176.870 -0.049 0.000 1.072 181 L CA -0.850 53.946 54.840 -0.073 0.000 0.885 181 L CB 1.273 43.307 42.059 -0.042 0.000 1.502 181 L HN 0.703 nan 8.230 nan 0.000 0.406 182 T N -3.301 111.250 114.554 -0.005 0.000 2.874 182 T HA 0.296 4.645 4.350 -0.001 0.000 0.281 182 T C 0.894 175.616 174.700 0.038 0.000 0.994 182 T CA -0.379 61.725 62.100 0.006 0.000 1.015 182 T CB 1.161 70.038 68.868 0.016 0.000 1.028 182 T HN 0.708 nan 8.240 nan 0.000 0.523 183 K N 0.493 120.913 120.400 0.032 0.000 2.074 183 K HA -0.149 4.171 4.320 -0.001 0.000 0.209 183 K C 1.854 178.523 176.600 0.116 0.000 1.048 183 K CA 1.791 58.121 56.287 0.071 0.000 0.926 183 K CB -0.638 31.888 32.500 0.044 0.000 0.713 183 K HN 0.523 nan 8.250 nan 0.000 0.444 184 V N 1.350 121.312 119.914 0.079 0.000 2.295 184 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 184 V C 1.869 178.018 176.094 0.092 0.000 1.049 184 V CA 2.201 64.543 62.300 0.070 0.000 1.024 184 V CB -0.522 31.328 31.823 0.045 0.000 0.648 184 V HN 0.397 nan 8.190 nan 0.000 0.447 185 E N -1.189 119.080 120.200 0.116 0.000 2.358 185 E HA -0.150 4.200 4.350 -0.001 0.000 0.195 185 E C 1.940 178.688 176.600 0.247 0.000 1.010 185 E CA 0.748 57.241 56.400 0.154 0.000 0.856 185 E CB -0.162 29.625 29.700 0.145 0.000 0.795 185 E HN 0.753 nan 8.360 nan 0.000 0.504 186 Y N 1.668 122.036 120.300 0.113 0.000 2.314 186 Y HA -0.052 4.498 4.550 -0.001 0.000 0.293 186 Y C 1.314 177.329 175.900 0.191 0.000 1.129 186 Y CA 1.187 59.380 58.100 0.154 0.000 1.201 186 Y CB 0.332 38.804 38.460 0.020 0.000 0.999 186 Y HN -0.061 nan 8.280 nan 0.000 0.541 187 E N -0.444 119.791 120.200 0.059 0.000 2.502 187 E HA -0.013 4.336 4.350 -0.001 0.000 0.194 187 E C 1.766 178.330 176.600 -0.060 0.000 1.062 187 E CA 0.052 56.432 56.400 -0.034 0.000 0.867 187 E CB 0.160 29.882 29.700 0.036 0.000 0.888 187 E HN 0.520 nan 8.360 nan 0.000 0.510 188 R N -0.235 120.231 120.500 -0.056 0.000 2.146 188 R HA 0.116 4.455 4.340 -0.001 0.000 0.206 188 R C 0.659 176.772 176.300 -0.311 0.000 1.049 188 R CA 0.487 56.480 56.100 -0.178 0.000 1.029 188 R CB 0.349 30.524 30.300 -0.207 0.000 0.949 188 R HN 0.135 nan 8.270 nan 0.000 0.471 189 H N -0.064 118.960 119.070 -0.076 0.000 2.457 189 H HA 0.142 4.697 4.556 -0.001 0.000 0.335 189 H C -0.011 175.136 175.328 -0.301 0.000 1.115 189 H CA -0.340 55.590 56.048 -0.197 0.000 1.219 189 H CB 2.111 31.717 29.762 -0.261 0.000 1.471 189 H HN -0.002 nan 8.280 nan 0.000 0.491 190 N N 1.902 120.509 118.700 -0.154 0.000 2.349 190 N HA -0.038 4.701 4.740 -0.001 0.000 0.180 190 N C -0.089 175.352 175.510 -0.115 0.000 1.024 190 N CA 0.133 53.117 53.050 -0.110 0.000 0.869 190 N CB 0.407 38.861 38.487 -0.056 0.000 1.022 190 N HN 0.345 nan 8.380 nan 0.000 0.433 191 L N 1.539 122.644 121.223 -0.197 0.000 2.260 191 L HA 0.343 4.683 4.340 -0.001 0.000 0.289 191 L C -1.551 175.117 176.870 -0.337 0.000 1.057 191 L CA -0.427 54.342 54.840 -0.118 0.000 0.811 191 L CB 0.238 42.264 42.059 -0.055 0.000 1.184 191 L HN 0.108 nan 8.230 nan 0.000 0.429 192 Y N 3.056 123.408 120.300 0.087 0.000 2.328 192 Y HA 0.556 5.106 4.550 -0.001 0.000 0.336 192 Y C 0.347 176.196 175.900 -0.086 0.000 0.960 192 Y CA -0.647 57.412 58.100 -0.069 0.000 1.134 192 Y CB 1.898 40.182 38.460 -0.294 0.000 1.166 192 Y HN 0.496 nan 8.280 nan 0.000 0.464 193 T N 2.221 116.857 114.554 0.137 0.000 2.888 193 T HA 0.378 4.727 4.350 -0.001 0.000 0.284 193 T C -1.138 173.569 174.700 0.011 0.000 1.017 193 T CA -0.573 61.570 62.100 0.072 0.000 1.022 193 T CB 1.414 70.306 68.868 0.040 0.000 1.013 193 T HN 0.704 nan 8.240 nan 0.000 0.465 194 c N 3.261 121.783 118.600 -0.130 0.000 2.316 194 c HA 0.491 5.060 4.570 -0.001 0.000 0.324 194 c C -0.331 173.616 174.090 -0.237 0.000 1.226 194 c CA -0.516 55.590 56.329 -0.372 0.000 1.450 194 c CB -0.819 41.423 42.510 -0.447 0.000 2.123 194 c HN 0.872 nan 8.230 nan 0.000 0.454 195 E N 4.063 124.120 120.200 -0.238 0.000 2.158 195 E HA 0.541 4.890 4.350 -0.001 0.000 0.271 195 E C -1.088 175.403 176.600 -0.182 0.000 0.911 195 E CA -0.427 55.878 56.400 -0.158 0.000 0.767 195 E CB 2.071 31.709 29.700 -0.104 0.000 1.120 195 E HN 0.551 nan 8.360 nan 0.000 0.405 196 V N 3.039 122.862 119.914 -0.151 0.000 2.444 196 V HA 0.292 4.412 4.120 -0.001 0.000 0.294 196 V C -0.195 175.834 176.094 -0.109 0.000 1.022 196 V CA -0.921 61.282 62.300 -0.162 0.000 0.850 196 V CB 1.635 33.342 31.823 -0.194 0.000 0.992 196 V HN 0.390 nan 8.190 nan 0.000 0.426 197 V N 4.853 124.711 119.914 -0.093 0.000 2.370 197 V HA 0.502 4.622 4.120 -0.001 0.000 0.283 197 V C -0.182 175.904 176.094 -0.013 0.000 1.023 197 V CA -0.258 62.013 62.300 -0.049 0.000 0.857 197 V CB 1.212 33.005 31.823 -0.049 0.000 0.985 197 V HN 0.949 nan 8.190 nan 0.000 0.443 198 H N 3.429 122.428 119.070 -0.118 0.000 2.864 198 H HA 0.399 4.954 4.556 -0.001 0.000 0.354 198 H C 0.465 175.755 175.328 -0.063 0.000 1.208 198 H CA -0.811 55.167 56.048 -0.117 0.000 1.191 198 H CB 2.492 32.171 29.762 -0.139 0.000 1.889 198 H HN 0.542 nan 8.280 nan 0.000 0.574 199 K N 0.022 120.056 120.400 -0.610 0.000 2.366 199 K HA -0.063 4.256 4.320 -0.001 0.000 0.198 199 K C 1.431 177.935 176.600 -0.159 0.000 1.044 199 K CA 1.418 57.499 56.287 -0.343 0.000 0.973 199 K CB 0.103 32.374 32.500 -0.381 0.000 0.767 199 K HN 0.628 nan 8.250 nan 0.000 0.475 200 T N -2.337 112.187 114.554 -0.051 0.000 2.995 200 T HA -0.012 4.337 4.350 -0.001 0.000 0.269 200 T C 0.894 175.636 174.700 0.070 0.000 1.091 200 T CA 0.287 62.449 62.100 0.103 0.000 1.128 200 T CB 0.156 69.192 68.868 0.281 0.000 0.891 200 T HN 0.031 nan 8.240 nan 0.000 0.492 201 S N 0.560 116.292 115.700 0.052 0.000 2.536 201 S HA 0.482 4.951 4.470 -0.001 0.000 0.287 201 S C 0.725 175.328 174.600 0.004 0.000 1.101 201 S CA -0.320 57.898 58.200 0.029 0.000 0.950 201 S CB 1.822 65.043 63.200 0.034 0.000 1.056 201 S HN 0.357 nan 8.310 nan 0.000 0.481 202 S N 2.205 117.904 115.700 -0.001 0.000 2.701 202 S HA 0.243 4.712 4.470 -0.001 0.000 0.220 202 S C 0.277 174.872 174.600 -0.009 0.000 0.954 202 S CA -0.087 58.108 58.200 -0.009 0.000 0.936 202 S CB -0.716 62.480 63.200 -0.007 0.000 0.777 202 S HN 0.929 nan 8.310 nan 0.000 0.518 203 S N 0.582 116.279 115.700 -0.006 0.000 2.538 203 S HA 0.659 5.128 4.470 -0.001 0.000 0.288 203 S C -3.436 171.157 174.600 -0.012 0.000 1.108 203 S CA -1.748 56.447 58.200 -0.008 0.000 0.971 203 S CB 1.258 64.456 63.200 -0.004 0.000 1.041 203 S HN -0.003 nan 8.310 nan 0.000 0.483 204 P HA 0.168 nan 4.420 nan 0.000 0.266 204 P C -0.576 176.706 177.300 -0.031 0.000 1.215 204 P CA -0.309 62.772 63.100 -0.032 0.000 0.763 204 P CB 0.381 32.058 31.700 -0.038 0.000 0.806 205 V N 5.661 125.552 119.914 -0.038 0.000 2.485 205 V HA 0.026 4.146 4.120 -0.001 0.000 0.287 205 V C 0.510 176.571 176.094 -0.055 0.000 1.022 205 V CA 0.438 62.714 62.300 -0.040 0.000 1.067 205 V CB 0.539 32.335 31.823 -0.045 0.000 0.967 205 V HN 0.249 nan 8.190 nan 0.000 0.479 206 V N 6.716 126.607 119.914 -0.038 0.000 2.540 206 V HA 0.582 4.701 4.120 -0.001 0.000 0.302 206 V C -0.079 176.004 176.094 -0.018 0.000 1.035 206 V CA -0.914 61.364 62.300 -0.036 0.000 0.873 206 V CB 2.087 33.898 31.823 -0.019 0.000 0.992 206 V HN 0.711 nan 8.190 nan 0.000 0.428 207 K N 3.273 123.663 120.400 -0.017 0.000 2.664 207 K HA 0.449 4.768 4.320 -0.001 0.000 0.234 207 K C -0.330 176.332 176.600 0.104 0.000 0.980 207 K CA -0.160 56.146 56.287 0.031 0.000 0.996 207 K CB 2.061 34.568 32.500 0.012 0.000 1.190 207 K HN 0.858 nan 8.250 nan 0.000 0.479 208 S N 1.405 117.197 115.700 0.153 0.000 2.690 208 S HA 0.679 5.148 4.470 -0.001 0.000 0.285 208 S C -0.079 174.850 174.600 0.549 0.000 1.135 208 S CA -0.593 57.753 58.200 0.243 0.000 1.020 208 S CB 0.792 64.078 63.200 0.143 0.000 1.159 208 S HN 0.247 nan 8.310 nan 0.000 0.534 209 F N 0.461 120.478 119.950 0.112 0.000 2.611 209 F HA 0.592 5.118 4.527 -0.001 0.000 0.324 209 F C 0.116 175.968 175.800 0.087 0.000 1.061 209 F CA -1.559 56.520 58.000 0.131 0.000 0.954 209 F CB 1.683 40.839 39.000 0.260 0.000 1.301 209 F HN 0.598 nan 8.300 nan 0.000 0.482 210 N N 1.228 120.028 118.700 0.167 0.000 2.581 210 N HA 0.159 4.899 4.740 -0.001 0.000 0.279 210 N C 0.522 176.076 175.510 0.074 0.000 1.124 210 N CA -0.226 52.884 53.050 0.100 0.000 0.833 210 N CB 1.373 39.881 38.487 0.035 0.000 1.338 210 N HN 0.771 nan 8.380 nan 0.000 0.533 211 R N 1.637 122.218 120.500 0.135 0.000 2.148 211 R HA 0.045 4.384 4.340 -0.001 0.000 0.223 211 R C 1.512 177.837 176.300 0.041 0.000 1.088 211 R CA 1.390 57.552 56.100 0.103 0.000 0.985 211 R CB -0.417 29.910 30.300 0.046 0.000 0.880 211 R HN 0.356 nan 8.270 nan 0.000 0.451 212 G N 1.153 109.967 108.800 0.024 0.000 2.501 212 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.220 212 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.220 212 G C 0.878 175.785 174.900 0.011 0.000 1.114 212 G CA 0.456 45.562 45.100 0.011 0.000 0.757 212 G HN 0.480 nan 8.290 nan 0.000 0.559 213 E N -0.712 119.493 120.200 0.007 0.000 2.419 213 E HA 0.175 4.524 4.350 -0.001 0.000 0.190 213 E C 0.254 176.854 176.600 0.000 0.000 1.040 213 E CA -0.658 55.741 56.400 -0.002 0.000 0.900 213 E CB 0.244 29.935 29.700 -0.014 0.000 1.054 213 E HN 0.369 nan 8.360 nan 0.000 0.462 214 C N 0.000 119.311 119.300 0.019 0.000 2.653 214 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 214 C CA 0.000 59.039 59.018 0.036 0.000 1.963 214 C CB 0.000 27.787 27.740 0.079 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568