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 1p33_1_B DATA FIRST_RESID 3 DATA SEQUENCE SPTAPVALVT GAAKRLGSSI AEALHAEGYT VCLHYHRSAA DASTLAATLN DATA SEQUENCE ARRPNSAITV QADLSNVATA SXXXXXXSVP VTLFSRCSAL VDACYMHWGR DATA SEQUENCE CDVLVNNASS FYPTPLLRKX XXXXXXXXXX KESLEVAAAD LFGSNAIAPY DATA SEQUENCE FLIKAFAQRV ADTRAEQRGT SYSIVNMVDA MTSQPLLGYT MYTMAKEALE DATA SEQUENCE GLTRSAALEL ASLQIRVNGV SPGLSVLPDD MPFSVQEDYR RKVPLYQRNS DATA SEQUENCE SAEEVSDVVI FLCSPKAKYI TGTCIKVDGG YSLTRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.585 174.600 -0.024 0.000 1.055 3 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 3 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 4 P HA 0.175 nan 4.420 nan 0.000 0.213 4 P C 0.243 177.504 177.300 -0.065 0.000 1.170 4 P CA 1.438 64.508 63.100 -0.051 0.000 0.893 4 P CB -0.317 31.350 31.700 -0.056 0.000 0.784 5 T N -1.219 113.294 114.554 -0.069 0.000 0.541 5 T HA -0.028 4.322 4.350 0.000 0.000 0.774 5 T C -0.152 174.462 174.700 -0.142 0.000 0.992 5 T CA -0.019 62.029 62.100 -0.088 0.000 4.077 5 T CB -0.581 68.252 68.868 -0.058 0.000 2.303 5 T HN 0.426 nan 8.240 nan 0.000 0.398 6 A N 5.983 128.690 122.820 -0.189 0.000 2.363 6 A HA 0.645 4.965 4.320 0.000 0.000 0.270 6 A C -2.088 175.314 177.584 -0.303 0.000 1.121 6 A CA -1.271 50.606 52.037 -0.267 0.000 0.800 6 A CB 0.267 19.087 19.000 -0.301 0.000 1.052 6 A HN 0.605 nan 8.150 nan 0.000 0.493 7 P HA 0.194 nan 4.420 nan 0.000 0.266 7 P C -0.666 176.541 177.300 -0.155 0.000 1.193 7 P CA 0.139 63.075 63.100 -0.273 0.000 0.770 7 P CB 0.568 31.942 31.700 -0.543 0.000 0.836 8 V N 2.102 122.007 119.914 -0.014 0.000 2.581 8 V HA 0.728 4.848 4.120 0.000 0.000 0.303 8 V C 0.063 176.260 176.094 0.172 0.000 1.041 8 V CA -0.533 61.767 62.300 0.000 0.000 0.907 8 V CB 1.624 33.474 31.823 0.046 0.000 0.994 8 V HN 0.648 nan 8.190 nan 0.000 0.442 9 A N 4.236 127.129 122.820 0.122 0.000 2.374 9 A HA 0.826 5.146 4.320 0.000 0.000 0.305 9 A C -1.381 176.273 177.584 0.117 0.000 1.053 9 A CA -0.511 51.566 52.037 0.067 0.000 0.726 9 A CB 1.428 20.348 19.000 -0.132 0.000 1.229 9 A HN 0.814 nan 8.150 nan 0.000 0.431 10 L N 3.564 124.864 121.223 0.128 0.000 2.280 10 L HA 0.681 5.022 4.340 0.000 0.000 0.287 10 L C -1.169 175.751 176.870 0.083 0.000 1.023 10 L CA -0.192 54.732 54.840 0.141 0.000 0.819 10 L CB 1.408 43.568 42.059 0.168 0.000 1.212 10 L HN 0.375 nan 8.230 nan 0.000 0.420 11 V N 4.101 124.075 119.914 0.100 0.000 2.350 11 V HA 0.402 4.522 4.120 0.000 0.000 0.285 11 V C 0.344 176.521 176.094 0.139 0.000 1.014 11 V CA -0.407 61.941 62.300 0.080 0.000 0.831 11 V CB 1.499 33.361 31.823 0.066 0.000 1.000 11 V HN 0.861 nan 8.190 nan 0.000 0.433 12 T N 1.163 115.782 114.554 0.108 0.000 2.884 12 T HA 0.515 4.865 4.350 0.000 0.000 0.298 12 T C 1.124 176.000 174.700 0.293 0.000 0.998 12 T CA 0.496 62.712 62.100 0.195 0.000 1.124 12 T CB 1.255 70.059 68.868 -0.106 0.000 0.931 12 T HN 1.856 nan 8.240 nan 0.000 0.531 13 G N 1.802 110.913 108.800 0.520 0.000 2.198 13 G HA2 -0.125 3.835 3.960 0.000 0.000 0.260 13 G HA3 -0.125 3.835 3.960 0.000 0.000 0.260 13 G C 0.842 175.841 174.900 0.165 0.000 1.025 13 G CA 0.004 45.263 45.100 0.265 0.000 0.769 13 G HN 1.582 nan 8.290 nan 0.000 0.507 14 A N -0.628 122.293 122.820 0.168 0.000 2.239 14 A HA 0.584 4.904 4.320 0.000 0.000 0.209 14 A C 2.581 180.215 177.584 0.083 0.000 1.171 14 A CA 1.659 53.764 52.037 0.113 0.000 0.768 14 A CB -0.439 18.635 19.000 0.123 0.000 0.790 14 A HN 1.851 nan 8.150 nan 0.000 0.478 15 A N 0.715 123.588 122.820 0.089 0.000 1.859 15 A HA -0.071 4.249 4.320 0.000 0.000 0.217 15 A C 1.476 179.070 177.584 0.016 0.000 1.198 15 A CA 1.806 53.868 52.037 0.042 0.000 0.629 15 A CB -0.228 18.801 19.000 0.049 0.000 0.830 15 A HN 0.669 nan 8.150 nan 0.000 0.446 16 K N -3.167 117.249 120.400 0.027 0.000 2.213 16 K HA 0.604 4.924 4.320 0.000 0.000 0.254 16 K C 0.162 176.770 176.600 0.014 0.000 1.062 16 K CA -0.579 55.715 56.287 0.011 0.000 0.884 16 K CB 1.274 33.778 32.500 0.006 0.000 1.437 16 K HN 0.238 nan 8.250 nan 0.000 0.464 17 R N -0.762 119.738 120.500 0.001 0.000 3.682 17 R HA -0.284 4.056 4.340 0.000 0.000 0.519 17 R C 1.737 178.035 176.300 -0.004 0.000 0.241 17 R CA 1.774 57.870 56.100 -0.007 0.000 1.619 17 R CB -1.882 28.414 30.300 -0.006 0.000 0.923 17 R HN 0.597 nan 8.270 nan 0.000 0.598 18 L N 0.187 121.407 121.223 -0.006 0.000 2.083 18 L HA -0.122 4.219 4.340 0.000 0.000 0.209 18 L C 2.597 179.473 176.870 0.009 0.000 1.083 18 L CA 1.823 56.661 54.840 -0.004 0.000 0.752 18 L CB -0.911 41.141 42.059 -0.013 0.000 0.899 18 L HN 0.850 nan 8.230 nan 0.000 0.433 19 G N -0.913 107.901 108.800 0.024 0.000 2.440 19 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 19 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 19 G C 1.823 176.744 174.900 0.035 0.000 1.154 19 G CA 1.076 46.200 45.100 0.040 0.000 0.767 19 G HN 0.357 nan 8.290 nan 0.000 0.552 20 S N 0.025 115.741 115.700 0.027 0.000 2.356 20 S HA -0.154 4.317 4.470 0.000 0.000 0.223 20 S C 2.612 177.218 174.600 0.011 0.000 1.032 20 S CA 1.917 60.128 58.200 0.019 0.000 1.005 20 S CB -0.580 62.623 63.200 0.006 0.000 0.867 20 S HN 0.374 nan 8.310 nan 0.000 0.449 21 S N 0.677 116.380 115.700 0.005 0.000 2.359 21 S HA -0.066 4.404 4.470 0.000 0.000 0.224 21 S C 1.822 176.426 174.600 0.007 0.000 1.035 21 S CA 1.585 59.786 58.200 0.002 0.000 1.018 21 S CB -0.632 62.566 63.200 -0.003 0.000 0.876 21 S HN 0.604 nan 8.310 nan 0.000 0.448 22 I N 1.460 122.033 120.570 0.006 0.000 2.226 22 I HA -0.182 3.989 4.170 0.000 0.000 0.245 22 I C 2.790 178.907 176.117 0.001 0.000 1.100 22 I CA 1.170 62.470 61.300 -0.001 0.000 1.374 22 I CB -0.545 37.451 38.000 -0.006 0.000 1.057 22 I HN 0.398 nan 8.210 nan 0.000 0.413 23 A N 0.453 123.284 122.820 0.019 0.000 1.873 23 A HA -0.216 4.104 4.320 0.000 0.000 0.215 23 A C 2.214 179.837 177.584 0.064 0.000 1.186 23 A CA 1.641 53.702 52.037 0.040 0.000 0.616 23 A CB -0.589 18.447 19.000 0.060 0.000 0.823 23 A HN 0.424 nan 8.150 nan 0.000 0.442 24 E N -0.240 119.983 120.200 0.039 0.000 2.077 24 E HA -0.115 4.235 4.350 0.000 0.000 0.193 24 E C 2.318 178.956 176.600 0.064 0.000 0.989 24 E CA 0.918 57.334 56.400 0.027 0.000 0.800 24 E CB -0.296 29.395 29.700 -0.014 0.000 0.746 24 E HN 0.615 nan 8.360 nan 0.000 0.452 25 A N 1.120 123.967 122.820 0.045 0.000 1.877 25 A HA -0.178 4.143 4.320 0.000 0.000 0.216 25 A C 2.186 179.815 177.584 0.075 0.000 1.186 25 A CA 1.157 53.224 52.037 0.050 0.000 0.620 25 A CB -0.629 18.387 19.000 0.028 0.000 0.822 25 A HN 0.130 nan 8.150 nan 0.000 0.443 26 L N -1.509 119.742 121.223 0.046 0.000 2.027 26 L HA -0.182 4.158 4.340 0.000 0.000 0.206 26 L C 2.753 179.739 176.870 0.193 0.000 1.074 26 L CA 1.520 56.375 54.840 0.025 0.000 0.745 26 L CB -0.671 41.278 42.059 -0.183 0.000 0.898 26 L HN 0.606 nan 8.230 nan 0.000 0.433 27 H N 0.691 119.801 119.070 0.066 0.000 2.319 27 H HA -0.201 4.355 4.556 0.000 0.000 0.297 27 H C 2.059 177.424 175.328 0.062 0.000 1.097 27 H CA 1.842 57.929 56.048 0.066 0.000 1.285 27 H CB 0.166 29.950 29.762 0.036 0.000 1.368 27 H HN 0.323 nan 8.280 nan 0.000 0.495 28 A N 1.275 124.278 122.820 0.304 0.000 1.978 28 A HA -0.140 4.180 4.320 0.000 0.000 0.220 28 A C 2.242 179.897 177.584 0.117 0.000 1.170 28 A CA 1.614 53.773 52.037 0.204 0.000 0.636 28 A CB -0.223 18.854 19.000 0.128 0.000 0.810 28 A HN 0.466 nan 8.150 nan 0.000 0.448 29 E N -1.622 118.658 120.200 0.134 0.000 2.427 29 E HA 0.120 4.471 4.350 0.000 0.000 0.196 29 E C 1.366 177.966 176.600 -0.000 0.000 1.028 29 E CA 0.856 57.319 56.400 0.105 0.000 0.864 29 E CB 0.041 29.870 29.700 0.216 0.000 0.813 29 E HN 0.804 nan 8.360 nan 0.000 0.514 30 G N 0.061 108.837 108.800 -0.039 0.000 2.296 30 G HA2 -0.204 3.756 3.960 0.000 0.000 0.188 30 G HA3 -0.204 3.756 3.960 0.000 0.000 0.188 30 G C -0.077 174.648 174.900 -0.291 0.000 1.000 30 G CA -0.440 44.544 45.100 -0.194 0.000 0.672 30 G HN 0.144 nan 8.290 nan 0.000 0.483 31 Y N 2.239 122.413 120.300 -0.211 0.000 2.357 31 Y HA 0.486 5.037 4.550 0.000 0.000 0.340 31 Y C 1.354 177.025 175.900 -0.380 0.000 1.260 31 Y CA 0.862 58.813 58.100 -0.247 0.000 1.425 31 Y CB 0.680 39.050 38.460 -0.151 0.000 1.326 31 Y HN 0.052 nan 8.280 nan 0.000 0.580 32 T N 2.712 117.073 114.554 -0.322 0.000 2.875 32 T HA 0.560 4.911 4.350 0.000 0.000 0.284 32 T C -0.624 173.856 174.700 -0.367 0.000 0.995 32 T CA -0.845 60.886 62.100 -0.615 0.000 1.060 32 T CB 0.885 68.895 68.868 -1.430 0.000 0.967 32 T HN 0.528 nan 8.240 nan 0.000 0.476 33 V N -0.641 119.213 119.914 -0.100 0.000 2.588 33 V HA 0.619 4.739 4.120 0.000 0.000 0.304 33 V C -0.161 176.150 176.094 0.362 0.000 1.042 33 V CA -1.196 61.190 62.300 0.142 0.000 0.877 33 V CB 1.062 32.978 31.823 0.154 0.000 0.996 33 V HN 1.082 nan 8.190 nan 0.000 0.425 34 C N 7.375 126.893 119.300 0.362 0.000 2.168 34 C HA 0.589 5.049 4.460 0.000 0.000 0.333 34 C C 0.292 175.418 174.990 0.226 0.000 1.106 34 C CA -0.649 58.560 59.018 0.318 0.000 1.574 34 C CB -1.759 26.157 27.740 0.293 0.000 2.055 34 C HN 0.883 nan 8.230 nan 0.000 0.473 35 L N 7.774 129.122 121.223 0.209 0.000 2.342 35 L HA 0.302 4.642 4.340 0.000 0.000 0.285 35 L C 1.040 178.055 176.870 0.241 0.000 1.095 35 L CA 0.123 55.083 54.840 0.201 0.000 0.843 35 L CB -0.289 41.870 42.059 0.166 0.000 1.201 35 L HN 0.710 nan 8.230 nan 0.000 0.445 36 H N 4.991 124.147 119.070 0.144 0.000 2.505 36 H HA 0.380 4.937 4.556 0.001 0.000 0.351 36 H C -1.219 174.216 175.328 0.179 0.000 1.151 36 H CA -0.264 55.838 56.048 0.090 0.000 1.339 36 H CB 1.437 31.216 29.762 0.028 0.000 1.483 36 H HN 0.573 nan 8.280 nan 0.000 0.558 37 Y N 1.411 121.103 120.300 -1.014 0.000 2.705 37 Y HA 0.281 4.831 4.550 0.000 0.000 0.332 37 Y C -0.439 175.131 175.900 -0.550 0.000 1.221 37 Y CA -0.934 56.785 58.100 -0.635 0.000 1.059 37 Y CB 0.804 39.135 38.460 -0.214 0.000 1.298 37 Y HN 0.645 nan 8.280 nan 0.000 0.459 38 H N 0.282 119.276 119.070 -0.126 0.000 2.249 38 H HA 0.485 5.042 4.556 0.001 0.000 0.261 38 H C 0.930 176.340 175.328 0.136 0.000 0.976 38 H CA 1.503 57.532 56.048 -0.032 0.000 1.322 38 H CB 0.599 30.404 29.762 0.072 0.000 1.418 38 H HN 0.731 nan 8.280 nan 0.000 0.561 39 R N -0.473 120.046 120.500 0.032 0.000 2.344 39 R HA 0.304 4.645 4.340 0.000 0.000 0.209 39 R C 0.529 176.848 176.300 0.032 0.000 0.886 39 R CA 0.526 56.590 56.100 -0.059 0.000 1.040 39 R CB 0.699 30.894 30.300 -0.175 0.000 1.114 39 R HN -0.007 nan 8.270 nan 0.000 0.547 40 S N 1.734 117.474 115.700 0.067 0.000 3.122 40 S HA 0.154 4.624 4.470 0.000 0.000 0.249 40 S C 1.286 175.737 174.600 -0.249 0.000 1.334 40 S CA -0.013 58.161 58.200 -0.044 0.000 1.251 40 S CB 0.511 63.703 63.200 -0.014 0.000 1.034 40 S HN 0.356 nan 8.310 nan 0.000 0.478 41 A N 1.950 124.587 122.820 -0.304 0.000 1.917 41 A HA -0.143 4.178 4.320 0.000 0.000 0.219 41 A C 2.357 179.676 177.584 -0.440 0.000 1.182 41 A CA 1.884 53.538 52.037 -0.639 0.000 0.633 41 A CB -0.937 17.930 19.000 -0.221 0.000 0.819 41 A HN 0.677 nan 8.150 nan 0.000 0.448 42 A N -0.099 122.582 122.820 -0.232 0.000 1.898 42 A HA -0.147 4.174 4.320 0.000 0.000 0.216 42 A C 1.724 179.217 177.584 -0.152 0.000 1.181 42 A CA 1.922 53.864 52.037 -0.159 0.000 0.620 42 A CB -0.691 18.252 19.000 -0.096 0.000 0.819 42 A HN 0.542 nan 8.150 nan 0.000 0.442 43 D N 0.035 120.347 120.400 -0.147 0.000 2.117 43 D HA 0.066 4.706 4.640 0.000 0.000 0.198 43 D C 2.161 178.386 176.300 -0.125 0.000 0.982 43 D CA 1.306 55.242 54.000 -0.107 0.000 0.828 43 D CB -0.178 40.578 40.800 -0.073 0.000 0.967 43 D HN 0.437 nan 8.370 nan 0.000 0.464 44 A N 0.378 123.073 122.820 -0.209 0.000 1.972 44 A HA -0.171 4.150 4.320 0.000 0.000 0.219 44 A C 2.237 179.730 177.584 -0.152 0.000 1.169 44 A CA 1.609 53.529 52.037 -0.195 0.000 0.635 44 A CB -0.504 18.256 19.000 -0.399 0.000 0.810 44 A HN 0.141 nan 8.150 nan 0.000 0.446 45 S N -0.589 114.995 115.700 -0.193 0.000 2.371 45 S HA -0.107 4.363 4.470 0.000 0.000 0.224 45 S C 2.050 176.608 174.600 -0.070 0.000 1.029 45 S CA 1.607 59.737 58.200 -0.117 0.000 0.978 45 S CB -0.568 62.558 63.200 -0.124 0.000 0.833 45 S HN 0.673 nan 8.310 nan 0.000 0.466 46 T N 3.055 117.564 114.554 -0.075 0.000 2.684 46 T HA -0.091 4.259 4.350 0.000 0.000 0.267 46 T C 1.762 176.438 174.700 -0.041 0.000 1.036 46 T CA 1.267 63.336 62.100 -0.051 0.000 1.148 46 T CB -0.508 68.329 68.868 -0.051 0.000 0.863 46 T HN 0.151 nan 8.240 nan 0.000 0.436 47 L N 1.647 122.844 121.223 -0.043 0.000 1.970 47 L HA 0.024 4.364 4.340 0.000 0.000 0.212 47 L C 2.691 179.548 176.870 -0.021 0.000 1.071 47 L CA 2.203 57.024 54.840 -0.032 0.000 0.751 47 L CB -1.469 40.578 42.059 -0.020 0.000 0.889 47 L HN 0.244 nan 8.230 nan 0.000 0.432 48 A N -0.284 122.535 122.820 -0.000 0.000 1.884 48 A HA -0.284 4.036 4.320 0.000 0.000 0.219 48 A C 2.477 180.075 177.584 0.022 0.000 1.197 48 A CA 2.952 55.009 52.037 0.033 0.000 0.637 48 A CB -1.508 17.514 19.000 0.037 0.000 0.827 48 A HN 0.687 nan 8.150 nan 0.000 0.450 49 A N -1.228 121.594 122.820 0.003 0.000 1.869 49 A HA -0.199 4.121 4.320 0.000 0.000 0.218 49 A C 2.341 179.923 177.584 -0.004 0.000 1.203 49 A CA 2.811 54.850 52.037 0.003 0.000 0.638 49 A CB -1.651 17.343 19.000 -0.010 0.000 0.831 49 A HN 0.502 nan 8.150 nan 0.000 0.450 50 T N 0.605 115.145 114.554 -0.025 0.000 2.635 50 T HA -0.185 4.165 4.350 0.000 0.000 0.267 50 T C 1.824 176.484 174.700 -0.065 0.000 1.040 50 T CA 1.742 63.816 62.100 -0.043 0.000 1.156 50 T CB -0.525 68.307 68.868 -0.060 0.000 0.863 50 T HN 0.382 nan 8.240 nan 0.000 0.430 51 L N 0.982 122.150 121.223 -0.093 0.000 2.046 51 L HA -0.089 4.251 4.340 0.000 0.000 0.208 51 L C 2.520 179.424 176.870 0.056 0.000 1.077 51 L CA 1.053 55.797 54.840 -0.160 0.000 0.747 51 L CB -0.592 41.375 42.059 -0.153 0.000 0.896 51 L HN 0.241 nan 8.230 nan 0.000 0.432 52 N N 0.126 118.878 118.700 0.088 0.000 2.459 52 N HA -0.066 4.675 4.740 0.000 0.000 0.181 52 N C 1.795 177.356 175.510 0.086 0.000 1.046 52 N CA 1.166 54.289 53.050 0.123 0.000 0.904 52 N CB 0.029 38.585 38.487 0.114 0.000 0.964 52 N HN 0.305 nan 8.380 nan 0.000 0.444 53 A N 1.504 124.354 122.820 0.050 0.000 1.929 53 A HA -0.044 4.276 4.320 0.000 0.000 0.216 53 A C 2.283 179.893 177.584 0.043 0.000 1.176 53 A CA 0.755 52.814 52.037 0.036 0.000 0.628 53 A CB -0.189 18.820 19.000 0.015 0.000 0.816 53 A HN 0.173 nan 8.150 nan 0.000 0.444 54 R N -1.028 119.498 120.500 0.044 0.000 2.062 54 R HA 0.051 4.392 4.340 0.000 0.000 0.231 54 R C 0.392 176.752 176.300 0.099 0.000 1.136 54 R CA 1.046 57.184 56.100 0.062 0.000 0.948 54 R CB -0.064 30.268 30.300 0.055 0.000 0.845 54 R HN 0.265 nan 8.270 nan 0.000 0.430 55 R N 0.388 120.980 120.500 0.153 0.000 2.502 55 R HA 0.310 4.650 4.340 0.000 0.000 0.300 55 R C -2.690 173.687 176.300 0.128 0.000 0.984 55 R CA -2.137 54.038 56.100 0.125 0.000 0.882 55 R CB 2.288 32.653 30.300 0.109 0.000 1.180 55 R HN -0.056 nan 8.270 nan 0.000 0.444 56 P HA -0.043 nan 4.420 nan 0.000 0.266 56 P C -0.538 176.854 177.300 0.153 0.000 1.195 56 P CA 0.208 63.374 63.100 0.111 0.000 0.768 56 P CB 0.438 32.188 31.700 0.084 0.000 0.838 57 N N 1.515 120.339 118.700 0.206 0.000 2.725 57 N HA -0.193 4.547 4.740 0.000 0.000 0.251 57 N C -0.105 175.647 175.510 0.402 0.000 1.031 57 N CA 1.127 54.379 53.050 0.338 0.000 0.720 57 N CB -1.365 37.329 38.487 0.345 0.000 0.930 57 N HN 0.322 nan 8.380 nan 0.000 0.543 58 S N -1.985 113.894 115.700 0.298 0.000 2.650 58 S HA 0.684 5.154 4.470 0.000 0.000 0.240 58 S C 0.229 174.990 174.600 0.267 0.000 1.007 58 S CA 0.111 58.395 58.200 0.140 0.000 0.984 58 S CB 0.900 64.102 63.200 0.004 0.000 0.910 58 S HN 0.804 nan 8.310 nan 0.000 0.509 59 A N 1.541 124.622 122.820 0.434 0.000 2.540 59 A HA 0.769 5.089 4.320 0.000 0.000 0.297 59 A C -0.906 176.855 177.584 0.294 0.000 1.056 59 A CA -0.979 51.294 52.037 0.393 0.000 0.700 59 A CB 0.943 20.099 19.000 0.260 0.000 1.280 59 A HN 0.820 nan 8.150 nan 0.000 0.398 60 I N -1.035 119.671 120.570 0.227 0.000 3.095 60 I HA 0.921 5.092 4.170 0.000 0.000 0.310 60 I C -0.249 175.910 176.117 0.071 0.000 1.196 60 I CA -0.798 60.501 61.300 -0.002 0.000 0.985 60 I CB 2.448 40.238 38.000 -0.351 0.000 1.250 60 I HN 0.676 nan 8.210 nan 0.000 0.446 61 T N 0.435 115.028 114.554 0.064 0.000 2.908 61 T HA 0.835 5.185 4.350 0.000 0.000 0.290 61 T C -0.745 174.050 174.700 0.158 0.000 1.034 61 T CA -0.789 61.425 62.100 0.190 0.000 1.010 61 T CB 2.013 71.046 68.868 0.276 0.000 1.068 61 T HN 0.592 nan 8.240 nan 0.000 0.481 62 V N 2.217 122.204 119.914 0.122 0.000 2.653 62 V HA 0.402 4.523 4.120 0.000 0.000 0.298 62 V C -0.719 175.081 176.094 -0.491 0.000 1.097 62 V CA -0.884 61.373 62.300 -0.071 0.000 0.908 62 V CB 1.687 33.515 31.823 0.009 0.000 1.024 62 V HN 1.015 nan 8.190 nan 0.000 0.435 63 Q N 3.217 122.601 119.800 -0.694 0.000 2.261 63 Q HA 0.799 5.140 4.340 0.000 0.000 0.252 63 Q C -0.525 175.310 176.000 -0.274 0.000 0.915 63 Q CA -0.022 55.215 55.803 -0.943 0.000 0.915 63 Q CB 1.812 30.206 28.738 -0.573 0.000 1.204 63 Q HN 1.107 nan 8.270 nan 0.000 0.421 64 A N 3.835 126.590 122.820 -0.107 0.000 2.534 64 A HA 0.230 4.550 4.320 0.000 0.000 0.300 64 A C -1.485 176.160 177.584 0.102 0.000 1.054 64 A CA -0.767 51.309 52.037 0.065 0.000 0.858 64 A CB 0.817 19.872 19.000 0.090 0.000 1.333 64 A HN 0.712 nan 8.150 nan 0.000 0.391 65 D N 2.232 122.639 120.400 0.011 0.000 2.371 65 D HA 0.345 4.986 4.640 0.000 0.000 0.256 65 D C 0.666 176.884 176.300 -0.137 0.000 1.193 65 D CA 0.085 53.922 54.000 -0.271 0.000 0.881 65 D CB 0.566 41.317 40.800 -0.082 0.000 1.143 65 D HN 0.412 nan 8.370 nan 0.000 0.473 66 L N 2.537 123.661 121.223 -0.166 0.000 2.611 66 L HA 0.094 4.434 4.340 0.000 0.000 0.229 66 L C 1.133 178.003 176.870 0.000 0.000 1.137 66 L CA -0.173 54.634 54.840 -0.056 0.000 0.901 66 L CB -0.202 41.816 42.059 -0.069 0.000 1.098 66 L HN 0.300 nan 8.230 nan 0.000 0.456 67 S N 0.606 116.298 115.700 -0.014 0.000 2.562 67 S HA -0.027 4.443 4.470 0.000 0.000 0.281 67 S C 0.670 175.327 174.600 0.094 0.000 1.333 67 S CA -0.461 57.773 58.200 0.057 0.000 1.052 67 S CB 0.469 63.710 63.200 0.068 0.000 0.884 67 S HN 0.329 nan 8.310 nan 0.000 0.506 68 N N 3.249 122.026 118.700 0.128 0.000 3.193 68 N HA 0.182 4.923 4.740 0.000 0.000 0.312 68 N C -0.250 175.334 175.510 0.123 0.000 1.261 68 N CA -0.052 53.090 53.050 0.154 0.000 1.208 68 N CB -0.615 37.974 38.487 0.170 0.000 1.471 68 N HN 0.491 nan 8.380 nan 0.000 0.548 69 V N -2.239 117.737 119.914 0.103 0.000 3.119 69 V HA 0.968 5.089 4.120 0.000 0.000 0.309 69 V C -0.273 175.864 176.094 0.071 0.000 1.304 69 V CA -1.216 61.134 62.300 0.083 0.000 1.057 69 V CB 1.018 32.888 31.823 0.078 0.000 1.150 69 V HN 0.153 nan 8.190 nan 0.000 0.474 70 A N 0.511 123.366 122.820 0.058 0.000 2.337 70 A HA 0.946 5.266 4.320 0.000 0.000 0.331 70 A C 0.001 177.613 177.584 0.047 0.000 1.137 70 A CA 0.003 52.069 52.037 0.047 0.000 0.807 70 A CB 1.385 20.406 19.000 0.035 0.000 1.250 70 A HN 1.687 nan 8.150 nan 0.000 0.468 71 T N -0.995 113.584 114.554 0.042 0.000 2.932 71 T HA 0.755 5.105 4.350 0.000 0.000 0.289 71 T C 0.157 174.877 174.700 0.034 0.000 1.039 71 T CA -0.061 62.065 62.100 0.044 0.000 1.024 71 T CB 1.465 70.362 68.868 0.048 0.000 1.090 71 T HN 1.659 nan 8.240 nan 0.000 0.496 72 A N 2.243 125.082 122.820 0.033 0.000 2.462 72 A HA 0.551 4.872 4.320 0.000 0.000 0.243 72 A C 1.050 178.648 177.584 0.023 0.000 1.076 72 A CA -0.233 51.820 52.037 0.026 0.000 0.773 72 A CB -0.559 18.457 19.000 0.025 0.000 1.010 72 A HN 1.402 nan 8.150 nan 0.000 0.493 81 V N 4.659 124.574 119.914 0.001 0.000 2.999 81 V HA 0.333 4.454 4.120 0.000 0.000 0.307 81 V C -1.952 174.145 176.094 0.005 0.000 1.084 81 V CA -0.887 61.414 62.300 0.000 0.000 1.155 81 V CB -0.430 31.390 31.823 -0.005 0.000 0.975 81 V HN 0.301 nan 8.190 nan 0.000 0.490 82 P HA 0.161 nan 4.420 nan 0.000 0.271 82 P C -0.839 176.469 177.300 0.012 0.000 1.238 82 P CA -0.186 62.921 63.100 0.013 0.000 0.794 82 P CB 0.318 32.027 31.700 0.015 0.000 0.959 83 V N 0.499 120.424 119.914 0.018 0.000 2.427 83 V HA 0.329 4.449 4.120 0.000 0.000 0.286 83 V C 0.616 176.725 176.094 0.025 0.000 1.034 83 V CA -0.489 61.823 62.300 0.020 0.000 0.893 83 V CB 0.916 32.752 31.823 0.022 0.000 0.982 83 V HN 0.692 nan 8.190 nan 0.000 0.452 84 T N 2.050 116.618 114.554 0.023 0.000 2.913 84 T HA 0.363 4.713 4.350 0.000 0.000 0.287 84 T C 1.035 175.754 174.700 0.032 0.000 1.008 84 T CA -0.527 61.589 62.100 0.027 0.000 1.067 84 T CB 1.365 70.235 68.868 0.002 0.000 0.996 84 T HN 0.393 nan 8.240 nan 0.000 0.513 85 L N 2.031 123.287 121.223 0.055 0.000 2.064 85 L HA -0.071 4.270 4.340 0.000 0.000 0.216 85 L C 2.032 178.878 176.870 -0.040 0.000 1.077 85 L CA 2.018 56.905 54.840 0.078 0.000 0.766 85 L CB -1.309 40.882 42.059 0.220 0.000 0.890 85 L HN 0.860 nan 8.230 nan 0.000 0.435 86 F N -0.263 119.398 119.950 -0.481 0.000 2.043 86 F HA -0.315 4.212 4.527 0.000 0.000 0.297 86 F C 2.480 178.049 175.800 -0.385 0.000 1.121 86 F CA 2.236 59.688 58.000 -0.912 0.000 1.199 86 F CB -0.552 37.868 39.000 -0.966 0.000 0.968 86 F HN 0.161 nan 8.300 nan 0.000 0.478 87 S N 0.911 116.672 115.700 0.102 0.000 2.353 87 S HA -0.225 4.245 4.470 0.000 0.000 0.222 87 S C 1.924 176.488 174.600 -0.060 0.000 1.035 87 S CA 1.541 59.777 58.200 0.059 0.000 1.025 87 S CB -0.538 62.712 63.200 0.084 0.000 0.902 87 S HN 0.398 nan 8.310 nan 0.000 0.440 88 R N 0.317 120.795 120.500 -0.037 0.000 2.103 88 R HA -0.126 4.214 4.340 0.000 0.000 0.242 88 R C 2.498 178.760 176.300 -0.063 0.000 1.142 88 R CA 1.627 57.708 56.100 -0.031 0.000 0.960 88 R CB -1.005 29.293 30.300 -0.004 0.000 0.858 88 R HN 0.422 nan 8.270 nan 0.000 0.439 89 C N -0.076 119.162 119.300 -0.104 0.000 2.435 89 C HA -0.021 4.439 4.460 0.000 0.000 0.279 89 C C 2.834 177.737 174.990 -0.145 0.000 1.321 89 C CA 0.727 59.681 59.018 -0.107 0.000 1.752 89 C CB -0.662 27.044 27.740 -0.056 0.000 1.959 89 C HN 0.480 nan 8.230 nan 0.000 0.500 90 S N 1.090 116.649 115.700 -0.235 0.000 2.383 90 S HA -0.060 4.410 4.470 0.000 0.000 0.227 90 S C 2.195 176.747 174.600 -0.080 0.000 1.026 90 S CA 1.160 59.240 58.200 -0.200 0.000 0.981 90 S CB -0.384 62.668 63.200 -0.246 0.000 0.818 90 S HN 0.719 nan 8.310 nan 0.000 0.472 91 A N 1.517 124.302 122.820 -0.057 0.000 1.940 91 A HA -0.028 4.292 4.320 0.000 0.000 0.219 91 A C 2.089 179.677 177.584 0.008 0.000 1.176 91 A CA 1.091 53.118 52.037 -0.016 0.000 0.631 91 A CB -0.655 18.338 19.000 -0.012 0.000 0.814 91 A HN 0.442 nan 8.150 nan 0.000 0.446 92 L N -0.759 120.466 121.223 0.004 0.000 2.005 92 L HA -0.150 4.191 4.340 0.000 0.000 0.207 92 L C 2.564 179.481 176.870 0.079 0.000 1.072 92 L CA 1.259 56.120 54.840 0.034 0.000 0.744 92 L CB -0.563 41.499 42.059 0.006 0.000 0.895 92 L HN 0.250 nan 8.230 nan 0.000 0.433 93 V N -0.208 119.756 119.914 0.084 0.000 2.392 93 V HA -0.314 3.807 4.120 0.000 0.000 0.249 93 V C 2.077 178.309 176.094 0.229 0.000 1.059 93 V CA 1.820 64.222 62.300 0.171 0.000 1.051 93 V CB -0.564 31.346 31.823 0.145 0.000 0.658 93 V HN 0.462 nan 8.190 nan 0.000 0.455 94 D N 0.174 120.654 120.400 0.134 0.000 2.144 94 D HA -0.096 4.544 4.640 0.000 0.000 0.200 94 D C 2.273 178.657 176.300 0.139 0.000 0.978 94 D CA 1.463 55.546 54.000 0.139 0.000 0.833 94 D CB -0.174 40.655 40.800 0.048 0.000 0.961 94 D HN 0.442 nan 8.370 nan 0.000 0.470 95 A N 0.734 123.607 122.820 0.089 0.000 1.892 95 A HA -0.249 4.071 4.320 0.000 0.000 0.218 95 A C 2.589 180.197 177.584 0.041 0.000 1.188 95 A CA 1.688 53.749 52.037 0.040 0.000 0.631 95 A CB -1.033 17.975 19.000 0.013 0.000 0.822 95 A HN 0.375 nan 8.150 nan 0.000 0.447 96 C N -2.531 116.834 119.300 0.109 0.000 2.429 96 C HA -0.081 4.379 4.460 0.000 0.000 0.277 96 C C 2.508 177.540 174.990 0.071 0.000 1.262 96 C CA 0.890 59.992 59.018 0.140 0.000 1.733 96 C CB -1.750 26.093 27.740 0.171 0.000 2.010 96 C HN 0.690 nan 8.230 nan 0.000 0.483 97 Y N 0.570 120.928 120.300 0.097 0.000 2.263 97 Y HA -0.076 4.474 4.550 0.000 0.000 0.292 97 Y C 2.659 178.581 175.900 0.037 0.000 1.130 97 Y CA 1.310 59.452 58.100 0.071 0.000 1.179 97 Y CB -0.442 38.035 38.460 0.029 0.000 0.998 97 Y HN 0.250 nan 8.280 nan 0.000 0.532 98 M N -1.694 117.998 119.600 0.152 0.000 2.175 98 M HA -0.205 4.275 4.480 0.000 0.000 0.264 98 M C 1.780 178.067 176.300 -0.021 0.000 1.063 98 M CA 1.763 57.101 55.300 0.062 0.000 1.119 98 M CB -0.328 32.299 32.600 0.046 0.000 1.377 98 M HN 0.297 nan 8.290 nan 0.000 0.415 99 H N -1.479 117.473 119.070 -0.197 0.000 2.431 99 H HA -0.046 4.511 4.556 0.000 0.000 0.295 99 H C 1.036 176.079 175.328 -0.474 0.000 1.038 99 H CA 1.414 57.189 56.048 -0.455 0.000 1.360 99 H CB 0.531 29.790 29.762 -0.838 0.000 1.433 99 H HN 0.322 nan 8.280 nan 0.000 0.536 100 W N -0.841 120.474 121.300 0.025 0.000 2.534 100 W HA 0.398 5.058 4.660 0.000 0.000 0.339 100 W C 0.822 177.303 176.519 -0.064 0.000 0.961 100 W CA 0.608 57.930 57.345 -0.038 0.000 1.545 100 W CB 0.092 29.549 29.460 -0.004 0.000 1.104 100 W HN 0.378 nan 8.180 nan 0.000 0.538 101 G N 2.896 111.766 108.800 0.117 0.000 2.198 101 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 101 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 101 G C 0.185 175.048 174.900 -0.061 0.000 1.042 101 G CA 0.768 45.926 45.100 0.097 0.000 0.791 101 G HN 0.386 nan 8.290 nan 0.000 0.502 102 R N -2.879 117.371 120.500 -0.417 0.000 2.774 102 R HA 0.669 5.010 4.340 0.000 0.000 0.279 102 R C -1.570 174.296 176.300 -0.723 0.000 1.022 102 R CA -0.496 55.196 56.100 -0.681 0.000 0.855 102 R CB 0.722 30.913 30.300 -0.182 0.000 1.279 102 R HN 0.854 nan 8.270 nan 0.000 0.485 103 C N 1.584 120.603 119.300 -0.468 0.000 3.029 103 C HA 0.327 4.788 4.460 0.000 0.000 0.396 103 C C -0.759 174.319 174.990 0.147 0.000 1.072 103 C CA -0.348 58.606 59.018 -0.106 0.000 1.269 103 C CB 0.564 28.247 27.740 -0.094 0.000 1.684 103 C HN 1.028 nan 8.230 nan 0.000 0.510 104 D N 2.021 122.586 120.400 0.275 0.000 2.388 104 D HA 0.263 4.904 4.640 0.000 0.000 0.208 104 D C 0.026 176.654 176.300 0.546 0.000 1.035 104 D CA 0.477 54.700 54.000 0.372 0.000 0.875 104 D CB 0.651 41.507 40.800 0.093 0.000 0.984 104 D HN 0.328 nan 8.370 nan 0.000 0.508 105 V N 1.384 121.548 119.914 0.416 0.000 2.686 105 V HA 0.416 4.536 4.120 0.000 0.000 0.306 105 V C -1.540 174.606 176.094 0.086 0.000 1.065 105 V CA -0.944 61.456 62.300 0.166 0.000 0.894 105 V CB 2.607 34.383 31.823 -0.079 0.000 1.004 105 V HN -0.035 nan 8.190 nan 0.000 0.424 106 L N 6.301 127.444 121.223 -0.133 0.000 2.362 106 L HA 0.838 5.178 4.340 0.000 0.000 0.275 106 L C -0.934 175.844 176.870 -0.152 0.000 0.998 106 L CA -0.217 54.530 54.840 -0.155 0.000 0.820 106 L CB 2.103 43.943 42.059 -0.365 0.000 1.270 106 L HN 0.411 nan 8.230 nan 0.000 0.415 107 V N 5.027 124.888 119.914 -0.088 0.000 2.380 107 V HA 0.421 4.541 4.120 0.000 0.000 0.286 107 V C -0.343 175.719 176.094 -0.054 0.000 1.015 107 V CA -0.758 61.497 62.300 -0.075 0.000 0.834 107 V CB 1.270 33.060 31.823 -0.055 0.000 1.009 107 V HN 0.725 nan 8.190 nan 0.000 0.428 108 N N 3.748 122.408 118.700 -0.067 0.000 2.508 108 N HA 0.077 4.817 4.740 0.000 0.000 0.253 108 N C 0.745 176.236 175.510 -0.030 0.000 1.145 108 N CA 0.159 53.176 53.050 -0.054 0.000 0.973 108 N CB 0.908 39.355 38.487 -0.065 0.000 1.305 108 N HN 0.741 nan 8.380 nan 0.000 0.506 109 N N 1.593 120.290 118.700 -0.005 0.000 2.482 109 N HA 0.042 4.782 4.740 0.000 0.000 0.179 109 N C 0.195 175.730 175.510 0.043 0.000 1.039 109 N CA -0.123 52.937 53.050 0.018 0.000 0.884 109 N CB 0.226 38.733 38.487 0.034 0.000 1.113 109 N HN 0.420 nan 8.380 nan 0.000 0.440 110 A N 0.357 123.215 122.820 0.063 0.000 2.580 110 A HA 0.333 4.653 4.320 0.000 0.000 0.244 110 A C -0.006 177.624 177.584 0.077 0.000 1.045 110 A CA 0.585 52.682 52.037 0.100 0.000 0.761 110 A CB -0.319 18.747 19.000 0.110 0.000 0.962 110 A HN 0.283 nan 8.150 nan 0.000 0.512 111 S N 1.895 117.661 115.700 0.109 0.000 2.626 111 S HA 0.506 4.976 4.470 0.000 0.000 0.275 111 S C -0.413 174.296 174.600 0.182 0.000 1.175 111 S CA -0.078 58.198 58.200 0.126 0.000 0.982 111 S CB 0.659 63.937 63.200 0.129 0.000 1.093 111 S HN 1.595 nan 8.310 nan 0.000 0.472 112 S N 3.932 119.738 115.700 0.175 0.000 2.523 112 S HA 0.657 5.127 4.470 0.000 0.000 0.275 112 S C -0.688 174.034 174.600 0.204 0.000 1.281 112 S CA -0.524 57.798 58.200 0.204 0.000 1.050 112 S CB 0.614 63.919 63.200 0.175 0.000 0.937 112 S HN 0.740 nan 8.310 nan 0.000 0.492 113 F N 4.905 124.881 119.950 0.043 0.000 2.564 113 F HA 0.540 5.067 4.527 0.000 0.000 0.368 113 F C -1.331 174.523 175.800 0.089 0.000 1.127 113 F CA -1.311 56.634 58.000 -0.091 0.000 1.170 113 F CB 0.285 39.182 39.000 -0.171 0.000 1.397 113 F HN 0.724 nan 8.300 nan 0.000 0.493 114 Y N 2.780 122.920 120.300 -0.267 0.000 2.597 114 Y HA 0.842 5.393 4.550 0.001 0.000 0.340 114 Y C -3.155 172.320 175.900 -0.709 0.000 1.097 114 Y CA -3.677 54.172 58.100 -0.419 0.000 1.037 114 Y CB 0.369 38.699 38.460 -0.216 0.000 1.305 114 Y HN 0.148 nan 8.280 nan 0.000 0.463 115 P HA 0.187 nan 4.420 nan 0.000 0.269 115 P C -0.235 176.865 177.300 -0.333 0.000 1.217 115 P CA 0.179 62.690 63.100 -0.981 0.000 0.783 115 P CB 0.554 31.817 31.700 -0.729 0.000 0.898 116 T N -2.080 112.317 114.554 -0.261 0.000 3.999 116 T HA 0.329 4.679 4.350 0.000 0.000 0.222 116 T C -2.747 171.921 174.700 -0.053 0.000 0.996 116 T CA -1.695 60.356 62.100 -0.083 0.000 1.598 116 T CB -0.883 67.966 68.868 -0.031 0.000 0.762 116 T HN 0.089 nan 8.240 nan 0.000 0.632 117 P HA 0.097 nan 4.420 nan 0.000 0.268 117 P C 0.768 178.067 177.300 -0.001 0.000 1.189 117 P CA -0.162 62.922 63.100 -0.027 0.000 0.771 117 P CB 0.673 32.355 31.700 -0.029 0.000 0.822 118 L N 0.326 121.555 121.223 0.010 0.000 2.416 118 L HA 0.110 4.450 4.340 0.000 0.000 0.216 118 L C 0.969 177.847 176.870 0.013 0.000 1.098 118 L CA 0.369 55.219 54.840 0.018 0.000 0.840 118 L CB -0.218 41.855 42.059 0.024 0.000 0.981 118 L HN 0.290 nan 8.230 nan 0.000 0.462 119 L N -1.496 119.732 121.223 0.009 0.000 2.397 119 L HA 0.382 4.722 4.340 0.000 0.000 0.266 119 L C 0.828 177.700 176.870 0.003 0.000 1.040 119 L CA -0.783 54.062 54.840 0.007 0.000 0.800 119 L CB 0.812 42.876 42.059 0.008 0.000 1.324 119 L HN -0.067 nan 8.230 nan 0.000 0.469 120 R N -0.266 120.236 120.500 0.003 0.000 2.568 120 R HA 0.357 4.698 4.340 0.000 0.000 0.206 120 R C -0.332 175.967 176.300 -0.002 0.000 1.178 120 R CA -0.568 55.532 56.100 0.000 0.000 1.040 120 R CB 0.400 30.701 30.300 0.002 0.000 1.562 120 R HN 0.475 nan 8.270 nan 0.000 0.512 134 E N 0.681 120.895 120.200 0.023 0.000 2.684 134 E HA 0.041 4.391 4.350 0.000 0.000 0.204 134 E C 1.586 178.209 176.600 0.038 0.000 0.900 134 E CA 1.039 57.456 56.400 0.029 0.000 1.481 134 E CB 0.726 30.439 29.700 0.022 0.000 1.468 134 E HN 0.215 nan 8.360 nan 0.000 0.778 135 S N 1.354 117.071 115.700 0.028 0.000 2.413 135 S HA -0.181 4.290 4.470 0.000 0.000 0.237 135 S C 2.082 176.720 174.600 0.064 0.000 1.044 135 S CA 1.196 59.414 58.200 0.030 0.000 1.024 135 S CB -0.620 62.585 63.200 0.009 0.000 0.829 135 S HN 0.208 nan 8.310 nan 0.000 0.475 136 L N 1.895 123.154 121.223 0.060 0.000 1.993 136 L HA -0.097 4.243 4.340 0.000 0.000 0.206 136 L C 3.091 180.017 176.870 0.094 0.000 1.074 136 L CA 1.921 56.807 54.840 0.078 0.000 0.746 136 L CB -0.905 41.188 42.059 0.057 0.000 0.896 136 L HN 0.567 nan 8.230 nan 0.000 0.435 137 E N 0.718 120.961 120.200 0.073 0.000 2.171 137 E HA -0.231 4.119 4.350 0.000 0.000 0.197 137 E C 1.981 178.639 176.600 0.096 0.000 0.997 137 E CA 1.824 58.268 56.400 0.074 0.000 0.810 137 E CB -0.611 29.121 29.700 0.052 0.000 0.738 137 E HN 0.497 nan 8.360 nan 0.000 0.467 138 V N -0.659 119.316 119.914 0.102 0.000 2.407 138 V HA 0.064 4.184 4.120 0.000 0.000 0.245 138 V C 2.458 178.658 176.094 0.177 0.000 1.041 138 V CA 1.349 63.722 62.300 0.121 0.000 1.040 138 V CB -0.432 31.451 31.823 0.101 0.000 0.671 138 V HN 0.310 nan 8.190 nan 0.000 0.455 139 A N 0.491 123.437 122.820 0.210 0.000 2.015 139 A HA 0.255 4.575 4.320 0.000 0.000 0.219 139 A C 2.403 180.102 177.584 0.192 0.000 1.163 139 A CA 1.834 54.045 52.037 0.290 0.000 0.646 139 A CB -0.858 18.366 19.000 0.373 0.000 0.806 139 A HN 0.995 nan 8.150 nan 0.000 0.448 140 A N -0.530 122.409 122.820 0.198 0.000 2.014 140 A HA 0.336 4.657 4.320 0.000 0.000 0.218 140 A C 2.295 180.055 177.584 0.293 0.000 1.163 140 A CA 1.595 53.796 52.037 0.274 0.000 0.652 140 A CB -0.530 18.577 19.000 0.179 0.000 0.808 140 A HN 0.884 nan 8.150 nan 0.000 0.449 141 A N -0.449 122.488 122.820 0.195 0.000 1.997 141 A HA 0.068 4.389 4.320 0.000 0.000 0.212 141 A C 1.765 179.450 177.584 0.169 0.000 1.178 141 A CA 1.539 53.679 52.037 0.171 0.000 0.698 141 A CB -0.280 18.797 19.000 0.127 0.000 0.842 141 A HN 0.470 nan 8.150 nan 0.000 0.458 142 D N 0.094 120.593 120.400 0.167 0.000 2.120 142 D HA -0.060 4.580 4.640 0.000 0.000 0.202 142 D C 1.839 178.191 176.300 0.087 0.000 0.972 142 D CA 1.104 55.194 54.000 0.151 0.000 0.837 142 D CB -0.175 40.765 40.800 0.233 0.000 0.989 142 D HN 0.350 nan 8.370 nan 0.000 0.469 143 L N -0.800 120.431 121.223 0.015 0.000 2.027 143 L HA -0.075 4.265 4.340 0.000 0.000 0.206 143 L C 2.266 179.033 176.870 -0.172 0.000 1.074 143 L CA 0.780 55.533 54.840 -0.146 0.000 0.745 143 L CB -0.434 41.444 42.059 -0.302 0.000 0.898 143 L HN 0.056 nan 8.230 nan 0.000 0.433 144 F N -0.113 119.835 119.950 -0.004 0.000 2.293 144 F HA -0.007 4.520 4.527 0.000 0.000 0.297 144 F C 2.404 178.198 175.800 -0.010 0.000 1.089 144 F CA 1.090 59.080 58.000 -0.017 0.000 1.377 144 F CB -0.864 38.126 39.000 -0.017 0.000 1.051 144 F HN -0.022 nan 8.300 nan 0.000 0.511 145 G N -0.254 108.657 108.800 0.185 0.000 2.434 145 G HA2 -0.254 3.706 3.960 0.000 0.000 0.214 145 G HA3 -0.254 3.706 3.960 0.000 0.000 0.214 145 G C 1.838 176.780 174.900 0.071 0.000 1.202 145 G CA 1.134 46.312 45.100 0.130 0.000 0.788 145 G HN 0.411 nan 8.290 nan 0.000 0.539 146 S N 1.208 116.938 115.700 0.049 0.000 2.353 146 S HA -0.150 4.320 4.470 0.000 0.000 0.222 146 S C 2.019 176.620 174.600 0.002 0.000 1.035 146 S CA 1.537 59.751 58.200 0.024 0.000 1.025 146 S CB -0.537 62.689 63.200 0.043 0.000 0.902 146 S HN 0.316 nan 8.310 nan 0.000 0.440 147 N N 1.584 120.271 118.700 -0.022 0.000 2.494 147 N HA 0.277 5.017 4.740 0.000 0.000 0.182 147 N C 1.180 176.650 175.510 -0.067 0.000 1.076 147 N CA 1.015 54.026 53.050 -0.065 0.000 0.908 147 N CB 0.218 38.621 38.487 -0.141 0.000 0.967 147 N HN 0.684 nan 8.380 nan 0.000 0.449 148 A N -0.115 122.691 122.820 -0.024 0.000 1.728 148 A HA 0.187 4.507 4.320 0.000 0.000 0.202 148 A C 1.543 179.114 177.584 -0.021 0.000 1.758 148 A CA -0.164 51.866 52.037 -0.011 0.000 1.146 148 A CB -0.034 18.989 19.000 0.038 0.000 1.056 148 A HN -0.023 nan 8.150 nan 0.000 0.539 149 I N 1.634 122.196 120.570 -0.013 0.000 2.208 149 I HA -0.199 3.971 4.170 0.000 0.000 0.245 149 I C 2.822 178.838 176.117 -0.169 0.000 1.097 149 I CA 1.881 63.104 61.300 -0.129 0.000 1.363 149 I CB -1.801 36.174 38.000 -0.042 0.000 1.051 149 I HN 0.386 nan 8.210 nan 0.000 0.413 150 A N 1.692 124.516 122.820 0.007 0.000 1.858 150 A HA -0.095 4.226 4.320 0.000 0.000 0.216 150 A C 0.309 177.895 177.584 0.004 0.000 1.190 150 A CA 1.501 53.582 52.037 0.073 0.000 0.617 150 A CB -2.003 17.021 19.000 0.041 0.000 0.827 150 A HN 0.279 nan 8.150 nan 0.000 0.443 151 P HA -0.199 nan 4.420 nan 0.000 0.217 151 P C 1.343 178.623 177.300 -0.033 0.000 1.148 151 P CA 1.329 64.406 63.100 -0.037 0.000 0.828 151 P CB -0.148 31.530 31.700 -0.037 0.000 0.783 152 Y N -0.509 119.671 120.300 -0.199 0.000 2.133 152 Y HA -0.198 4.353 4.550 0.000 0.000 0.287 152 Y C 1.956 177.757 175.900 -0.165 0.000 1.134 152 Y CA 1.516 59.471 58.100 -0.242 0.000 1.133 152 Y CB -1.115 37.100 38.460 -0.408 0.000 0.987 152 Y HN -0.171 nan 8.280 nan 0.000 0.502 153 F N -0.119 119.725 119.950 -0.177 0.000 2.171 153 F HA -0.179 4.348 4.527 0.001 0.000 0.300 153 F C 2.294 177.916 175.800 -0.297 0.000 1.090 153 F CA 1.134 58.940 58.000 -0.324 0.000 1.293 153 F CB -1.195 37.670 39.000 -0.224 0.000 1.013 153 F HN 0.064 nan 8.300 nan 0.000 0.486 154 L N -0.446 120.770 121.223 -0.013 0.000 2.017 154 L HA -0.221 4.119 4.340 0.000 0.000 0.208 154 L C 2.441 179.299 176.870 -0.020 0.000 1.073 154 L CA 1.326 56.151 54.840 -0.024 0.000 0.745 154 L CB -0.691 41.349 42.059 -0.031 0.000 0.894 154 L HN 0.085 nan 8.230 nan 0.000 0.432 155 I N -0.169 120.351 120.570 -0.083 0.000 2.286 155 I HA -0.316 3.854 4.170 0.000 0.000 0.248 155 I C 2.695 178.792 176.117 -0.033 0.000 1.115 155 I CA 1.280 62.531 61.300 -0.083 0.000 1.392 155 I CB -0.243 37.693 38.000 -0.107 0.000 1.065 155 I HN 0.270 nan 8.210 nan 0.000 0.418 156 K N 1.299 121.608 120.400 -0.151 0.000 2.002 156 K HA -0.181 4.139 4.320 0.000 0.000 0.209 156 K C 2.228 178.791 176.600 -0.061 0.000 1.048 156 K CA 1.550 57.747 56.287 -0.150 0.000 0.930 156 K CB -0.129 32.194 32.500 -0.294 0.000 0.714 156 K HN 0.260 nan 8.250 nan 0.000 0.438 157 A N 0.718 123.495 122.820 -0.072 0.000 1.902 157 A HA -0.162 4.158 4.320 0.000 0.000 0.217 157 A C 2.025 179.616 177.584 0.012 0.000 1.181 157 A CA 1.415 53.410 52.037 -0.070 0.000 0.623 157 A CB -0.874 18.058 19.000 -0.115 0.000 0.818 157 A HN 0.546 nan 8.150 nan 0.000 0.443 158 F N 1.155 121.069 119.950 -0.061 0.000 2.126 158 F HA -0.105 4.423 4.527 0.000 0.000 0.299 158 F C 2.442 178.208 175.800 -0.057 0.000 1.096 158 F CA 1.206 59.203 58.000 -0.005 0.000 1.255 158 F CB -0.479 38.526 39.000 0.009 0.000 0.997 158 F HN 0.246 nan 8.300 nan 0.000 0.479 159 A N 0.034 122.999 122.820 0.241 0.000 1.873 159 A HA -0.185 4.135 4.320 0.000 0.000 0.215 159 A C 2.216 179.752 177.584 -0.080 0.000 1.186 159 A CA 1.497 53.584 52.037 0.084 0.000 0.616 159 A CB -0.901 18.144 19.000 0.075 0.000 0.823 159 A HN 0.466 nan 8.150 nan 0.000 0.442 160 Q N -0.338 119.416 119.800 -0.076 0.000 2.045 160 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 160 Q C 2.268 178.163 176.000 -0.174 0.000 0.991 160 Q CA 1.609 57.349 55.803 -0.105 0.000 0.851 160 Q CB -0.412 28.274 28.738 -0.086 0.000 0.911 160 Q HN 0.491 nan 8.270 nan 0.000 0.418 161 R N -0.147 120.203 120.500 -0.251 0.000 2.117 161 R HA -0.109 4.231 4.340 0.000 0.000 0.243 161 R C 2.375 178.501 176.300 -0.291 0.000 1.143 161 R CA 0.983 56.854 56.100 -0.382 0.000 0.968 161 R CB -1.685 28.215 30.300 -0.666 0.000 0.863 161 R HN 0.197 nan 8.270 nan 0.000 0.444 162 V N 1.145 120.862 119.914 -0.328 0.000 2.261 162 V HA -0.230 3.890 4.120 0.000 0.000 0.246 162 V C 2.505 178.478 176.094 -0.202 0.000 1.047 162 V CA 2.001 64.081 62.300 -0.368 0.000 1.015 162 V CB -1.084 30.361 31.823 -0.630 0.000 0.642 162 V HN 0.354 nan 8.190 nan 0.000 0.446 163 A N -0.144 122.577 122.820 -0.165 0.000 1.902 163 A HA -0.229 4.091 4.320 0.000 0.000 0.217 163 A C 1.781 179.314 177.584 -0.084 0.000 1.181 163 A CA 1.931 53.909 52.037 -0.099 0.000 0.623 163 A CB -0.651 18.303 19.000 -0.076 0.000 0.818 163 A HN 0.522 nan 8.150 nan 0.000 0.443 164 D N -0.001 120.333 120.400 -0.110 0.000 2.358 164 D HA 0.078 4.718 4.640 0.000 0.000 0.241 164 D C -0.162 176.087 176.300 -0.085 0.000 1.094 164 D CA 0.592 54.532 54.000 -0.100 0.000 0.907 164 D CB -0.139 40.580 40.800 -0.135 0.000 0.893 164 D HN 0.275 nan 8.370 nan 0.000 0.528 165 T N 0.281 114.796 114.554 -0.065 0.000 2.856 165 T HA 0.367 4.718 4.350 0.000 0.000 0.283 165 T C 0.221 174.923 174.700 0.003 0.000 1.008 165 T CA -0.870 61.221 62.100 -0.016 0.000 0.997 165 T CB 1.692 70.576 68.868 0.028 0.000 0.992 165 T HN -0.051 nan 8.240 nan 0.000 0.454 166 R N 1.594 122.104 120.500 0.017 0.000 2.570 166 R HA 0.309 4.649 4.340 0.000 0.000 0.277 166 R C 1.519 177.839 176.300 0.033 0.000 1.039 166 R CA -0.197 55.915 56.100 0.019 0.000 1.065 166 R CB 0.135 30.447 30.300 0.020 0.000 0.964 166 R HN 0.770 nan 8.270 nan 0.000 0.428 167 A N 3.304 126.140 122.820 0.028 0.000 1.997 167 A HA -0.263 4.058 4.320 0.000 0.000 0.221 167 A C 1.766 179.376 177.584 0.043 0.000 1.172 167 A CA 1.719 53.779 52.037 0.037 0.000 0.645 167 A CB -0.318 18.698 19.000 0.028 0.000 0.813 167 A HN 0.897 nan 8.150 nan 0.000 0.454 168 E N -1.030 119.190 120.200 0.034 0.000 2.170 168 E HA -0.078 4.272 4.350 0.000 0.000 0.191 168 E C 1.410 178.031 176.600 0.035 0.000 0.981 168 E CA 0.672 57.090 56.400 0.030 0.000 0.830 168 E CB -0.009 29.703 29.700 0.021 0.000 0.775 168 E HN 0.723 nan 8.360 nan 0.000 0.470 169 Q N 0.554 120.381 119.800 0.045 0.000 2.212 169 Q HA 0.134 4.474 4.340 0.000 0.000 0.213 169 Q C -0.344 175.707 176.000 0.085 0.000 0.874 169 Q CA -0.115 55.720 55.803 0.053 0.000 0.965 169 Q CB 0.466 29.235 28.738 0.053 0.000 1.074 169 Q HN -0.023 nan 8.270 nan 0.000 0.473 170 R N 0.119 120.680 120.500 0.101 0.000 2.297 170 R HA 0.310 4.650 4.340 0.000 0.000 0.308 170 R C 0.525 176.886 176.300 0.101 0.000 1.029 170 R CA -0.312 55.901 56.100 0.188 0.000 0.929 170 R CB 0.994 31.428 30.300 0.222 0.000 1.046 170 R HN 0.129 nan 8.270 nan 0.000 0.461 171 G N 0.144 108.947 108.800 0.005 0.000 2.699 171 G HA2 -0.008 3.952 3.960 0.000 0.000 0.246 171 G HA3 -0.008 3.952 3.960 0.000 0.000 0.246 171 G C 0.683 175.399 174.900 -0.307 0.000 1.219 171 G CA -0.225 44.687 45.100 -0.314 0.000 0.866 171 G HN 0.680 nan 8.290 nan 0.000 0.572 172 T N -3.410 110.986 114.554 -0.263 0.000 3.085 172 T HA 0.404 4.755 4.350 0.000 0.000 0.264 172 T C 0.742 175.364 174.700 -0.131 0.000 1.019 172 T CA 0.317 62.334 62.100 -0.138 0.000 0.910 172 T CB 0.541 69.362 68.868 -0.078 0.000 1.059 172 T HN 0.442 nan 8.240 nan 0.000 0.542 173 S N 0.718 116.277 115.700 -0.236 0.000 2.539 173 S HA 0.382 4.853 4.470 0.000 0.000 0.185 173 S C -1.224 173.340 174.600 -0.061 0.000 1.181 173 S CA -0.670 57.470 58.200 -0.099 0.000 1.216 173 S CB -0.370 62.797 63.200 -0.056 0.000 1.476 173 S HN 0.409 nan 8.310 nan 0.000 0.395 174 Y N 1.930 122.306 120.300 0.126 0.000 2.465 174 Y HA 0.477 5.027 4.550 0.000 0.000 0.331 174 Y C 0.902 176.890 175.900 0.146 0.000 1.102 174 Y CA 0.146 58.378 58.100 0.219 0.000 1.358 174 Y CB 0.942 39.562 38.460 0.267 0.000 1.213 174 Y HN 0.345 nan 8.280 nan 0.000 0.525 175 S N 4.709 120.563 115.700 0.257 0.000 2.575 175 S HA 0.681 5.151 4.470 0.000 0.000 0.278 175 S C -1.137 173.414 174.600 -0.081 0.000 1.139 175 S CA -0.639 57.597 58.200 0.060 0.000 0.954 175 S CB 0.383 63.594 63.200 0.019 0.000 1.054 175 S HN 0.537 nan 8.310 nan 0.000 0.483 176 I N 4.060 124.536 120.570 -0.156 0.000 2.404 176 I HA 0.548 4.718 4.170 0.000 0.000 0.293 176 I C -0.907 175.117 176.117 -0.153 0.000 0.992 176 I CA -0.926 60.220 61.300 -0.257 0.000 1.149 176 I CB 2.098 39.895 38.000 -0.339 0.000 1.315 176 I HN 0.319 nan 8.210 nan 0.000 0.446 177 V N 5.747 125.577 119.914 -0.140 0.000 2.443 177 V HA 0.353 4.473 4.120 0.000 0.000 0.293 177 V C -0.463 175.581 176.094 -0.083 0.000 1.021 177 V CA -0.812 61.432 62.300 -0.092 0.000 0.848 177 V CB 1.624 33.403 31.823 -0.074 0.000 0.998 177 V HN 0.623 nan 8.190 nan 0.000 0.424 178 N N 5.282 123.940 118.700 -0.070 0.000 2.422 178 N HA 0.439 5.179 4.740 0.000 0.000 0.266 178 N C -0.460 175.021 175.510 -0.049 0.000 1.007 178 N CA -0.554 52.458 53.050 -0.063 0.000 0.941 178 N CB 1.638 40.088 38.487 -0.062 0.000 1.115 178 N HN 0.452 nan 8.380 nan 0.000 0.492 179 M N 2.736 122.310 119.600 -0.044 0.000 2.143 179 M HA 0.187 4.667 4.480 0.000 0.000 0.348 179 M C 0.547 176.819 176.300 -0.046 0.000 1.375 179 M CA -0.416 54.863 55.300 -0.036 0.000 1.124 179 M CB -0.024 32.561 32.600 -0.025 0.000 1.669 179 M HN 0.312 nan 8.290 nan 0.000 0.469 180 V N -0.187 119.699 119.914 -0.048 0.000 3.624 180 V HA 0.727 4.847 4.120 0.000 0.000 0.297 180 V C -0.616 175.447 176.094 -0.053 0.000 1.319 180 V CA -0.835 61.424 62.300 -0.068 0.000 0.990 180 V CB 1.896 33.676 31.823 -0.071 0.000 1.247 180 V HN 0.629 nan 8.190 nan 0.000 0.476 181 D N -1.014 119.351 120.400 -0.059 0.000 2.646 181 D HA 0.714 5.354 4.640 0.000 0.000 0.245 181 D C 0.412 176.702 176.300 -0.017 0.000 1.099 181 D CA 0.056 54.043 54.000 -0.021 0.000 0.849 181 D CB 2.348 43.155 40.800 0.011 0.000 1.448 181 D HN 0.827 nan 8.370 nan 0.000 0.489 182 A N 3.439 126.259 122.820 -0.000 0.000 2.123 182 A HA -0.011 4.309 4.320 0.000 0.000 0.214 182 A C 1.472 179.044 177.584 -0.019 0.000 1.152 182 A CA 0.653 52.688 52.037 -0.005 0.000 0.728 182 A CB -0.053 18.955 19.000 0.013 0.000 0.814 182 A HN 0.529 nan 8.150 nan 0.000 0.464 183 M N 0.311 119.907 119.600 -0.006 0.000 2.428 183 M HA 0.026 4.507 4.480 0.000 0.000 0.239 183 M C 1.866 178.160 176.300 -0.011 0.000 1.121 183 M CA 1.275 56.552 55.300 -0.038 0.000 1.019 183 M CB -1.376 31.210 32.600 -0.024 0.000 1.485 183 M HN 0.589 nan 8.290 nan 0.000 0.484 184 T N -2.144 112.411 114.554 0.001 0.000 2.869 184 T HA -0.110 4.241 4.350 0.000 0.000 0.270 184 T C 1.939 176.636 174.700 -0.005 0.000 1.082 184 T CA 1.952 64.055 62.100 0.004 0.000 1.123 184 T CB -0.347 68.499 68.868 -0.036 0.000 0.856 184 T HN 0.252 nan 8.240 nan 0.000 0.499 185 S N 1.413 117.100 115.700 -0.022 0.000 2.402 185 S HA 0.017 4.487 4.470 0.000 0.000 0.229 185 S C 1.119 175.706 174.600 -0.021 0.000 1.021 185 S CA 0.674 58.860 58.200 -0.024 0.000 0.974 185 S CB -0.210 62.969 63.200 -0.034 0.000 0.800 185 S HN 0.678 nan 8.310 nan 0.000 0.484 186 Q N 1.227 121.008 119.800 -0.032 0.000 2.834 186 Q HA 0.287 4.627 4.340 0.000 0.000 0.271 186 Q C -2.699 173.304 176.000 0.005 0.000 1.196 186 Q CA -1.876 53.909 55.803 -0.030 0.000 1.063 186 Q CB 0.692 29.383 28.738 -0.079 0.000 1.265 186 Q HN 0.152 nan 8.270 nan 0.000 0.526 187 P HA -0.185 nan 4.420 nan 0.000 0.255 187 P C -0.740 176.613 177.300 0.087 0.000 1.151 187 P CA 0.027 63.170 63.100 0.071 0.000 0.767 187 P CB 0.262 32.004 31.700 0.070 0.000 0.736 188 L N 5.710 126.998 121.223 0.108 0.000 2.513 188 L HA 0.072 4.412 4.340 0.000 0.000 0.272 188 L C -0.129 176.843 176.870 0.170 0.000 1.187 188 L CA -0.302 54.593 54.840 0.093 0.000 0.895 188 L CB -0.232 41.809 42.059 -0.030 0.000 1.147 188 L HN 0.206 nan 8.230 nan 0.000 0.483 189 L N 6.963 128.282 121.223 0.160 0.000 2.584 189 L HA 0.377 4.718 4.340 0.000 0.000 0.272 189 L C 1.152 178.177 176.870 0.258 0.000 1.195 189 L CA 1.562 56.504 54.840 0.171 0.000 0.920 189 L CB -0.077 42.053 42.059 0.118 0.000 1.173 189 L HN 0.919 nan 8.230 nan 0.000 0.489 190 G N 3.758 112.674 108.800 0.193 0.000 2.259 190 G HA2 -0.299 3.662 3.960 0.000 0.000 0.217 190 G HA3 -0.299 3.662 3.960 0.000 0.000 0.217 190 G C 0.163 175.061 174.900 -0.004 0.000 1.001 190 G CA 0.213 45.362 45.100 0.081 0.000 0.627 190 G HN 0.548 nan 8.290 nan 0.000 0.501 191 Y N 2.825 123.124 120.300 -0.001 0.000 2.928 191 Y HA 0.442 4.992 4.550 0.000 0.000 0.390 191 Y C 2.141 178.086 175.900 0.075 0.000 1.101 191 Y CA 0.308 58.407 58.100 -0.002 0.000 1.777 191 Y CB -0.399 38.033 38.460 -0.047 0.000 1.720 191 Y HN 0.156 nan 8.280 nan 0.000 0.484 192 T N -0.788 113.852 114.554 0.143 0.000 2.684 192 T HA -0.248 4.103 4.350 0.000 0.000 0.267 192 T C 2.091 176.842 174.700 0.085 0.000 1.036 192 T CA 1.620 63.788 62.100 0.115 0.000 1.148 192 T CB -0.043 68.876 68.868 0.087 0.000 0.863 192 T HN 0.479 nan 8.240 nan 0.000 0.436 193 M N -0.317 119.309 119.600 0.044 0.000 2.099 193 M HA -0.046 4.434 4.480 0.000 0.000 0.262 193 M C 2.240 178.346 176.300 -0.323 0.000 1.067 193 M CA 1.617 56.861 55.300 -0.094 0.000 1.124 193 M CB -0.449 32.107 32.600 -0.074 0.000 1.353 193 M HN 0.304 nan 8.290 nan 0.000 0.410 194 Y N 1.207 121.363 120.300 -0.240 0.000 2.097 194 Y HA -0.285 4.265 4.550 0.001 0.000 0.282 194 Y C 2.333 178.164 175.900 -0.113 0.000 1.152 194 Y CA 2.387 60.382 58.100 -0.174 0.000 1.136 194 Y CB -0.856 37.632 38.460 0.047 0.000 0.975 194 Y HN 0.131 nan 8.280 nan 0.000 0.498 195 T N 1.433 115.993 114.554 0.010 0.000 2.665 195 T HA -0.291 4.060 4.350 0.000 0.000 0.268 195 T C 1.929 176.539 174.700 -0.150 0.000 1.035 195 T CA 2.263 64.320 62.100 -0.072 0.000 1.151 195 T CB -0.424 68.503 68.868 0.097 0.000 0.862 195 T HN 0.404 nan 8.240 nan 0.000 0.438 196 M N 0.765 120.311 119.600 -0.091 0.000 2.080 196 M HA -0.114 4.366 4.480 0.000 0.000 0.260 196 M C 2.806 179.057 176.300 -0.081 0.000 1.068 196 M CA 1.765 57.059 55.300 -0.011 0.000 1.109 196 M CB -0.488 32.223 32.600 0.185 0.000 1.342 196 M HN 0.334 nan 8.290 nan 0.000 0.405 197 A N 0.090 122.698 122.820 -0.354 0.000 1.877 197 A HA -0.151 4.169 4.320 0.000 0.000 0.216 197 A C 2.153 179.572 177.584 -0.275 0.000 1.186 197 A CA 1.441 53.252 52.037 -0.375 0.000 0.620 197 A CB -0.437 18.152 19.000 -0.685 0.000 0.822 197 A HN 0.243 nan 8.150 nan 0.000 0.443 198 K N -0.166 119.992 120.400 -0.402 0.000 2.063 198 K HA -0.163 4.157 4.320 0.000 0.000 0.208 198 K C 1.821 178.308 176.600 -0.189 0.000 1.048 198 K CA 1.793 57.873 56.287 -0.345 0.000 0.928 198 K CB -0.424 31.787 32.500 -0.483 0.000 0.713 198 K HN 0.724 nan 8.250 nan 0.000 0.442 199 E N -0.168 119.944 120.200 -0.147 0.000 2.274 199 E HA -0.049 4.302 4.350 0.000 0.000 0.194 199 E C 1.712 178.278 176.600 -0.058 0.000 0.996 199 E CA 0.589 56.939 56.400 -0.083 0.000 0.840 199 E CB 0.102 29.769 29.700 -0.056 0.000 0.772 199 E HN 0.288 nan 8.360 nan 0.000 0.491 200 A N 0.651 123.443 122.820 -0.048 0.000 1.930 200 A HA -0.138 4.182 4.320 0.000 0.000 0.217 200 A C 2.022 179.578 177.584 -0.048 0.000 1.175 200 A CA 0.750 52.772 52.037 -0.025 0.000 0.627 200 A CB -0.383 18.635 19.000 0.030 0.000 0.815 200 A HN 0.305 nan 8.150 nan 0.000 0.443 201 L N 0.159 121.342 121.223 -0.066 0.000 2.131 201 L HA -0.110 4.231 4.340 0.000 0.000 0.210 201 L C 2.065 178.900 176.870 -0.058 0.000 1.092 201 L CA 2.061 56.861 54.840 -0.066 0.000 0.759 201 L CB -0.565 41.439 42.059 -0.091 0.000 0.903 201 L HN 0.507 nan 8.230 nan 0.000 0.435 202 E N -0.971 119.193 120.200 -0.061 0.000 2.072 202 E HA -0.125 4.225 4.350 0.000 0.000 0.190 202 E C 2.080 178.656 176.600 -0.039 0.000 0.982 202 E CA 0.852 57.223 56.400 -0.049 0.000 0.803 202 E CB -0.409 29.262 29.700 -0.049 0.000 0.755 202 E HN 0.644 nan 8.360 nan 0.000 0.453 203 G N 1.662 110.439 108.800 -0.039 0.000 2.421 203 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 203 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 203 G C 1.562 176.445 174.900 -0.029 0.000 1.171 203 G CA 0.656 45.736 45.100 -0.034 0.000 0.775 203 G HN 0.174 nan 8.290 nan 0.000 0.543 204 L N 1.278 122.483 121.223 -0.029 0.000 2.042 204 L HA -0.065 4.276 4.340 0.000 0.000 0.210 204 L C 2.829 179.695 176.870 -0.007 0.000 1.076 204 L CA 2.760 57.596 54.840 -0.005 0.000 0.749 204 L CB -1.137 40.924 42.059 0.003 0.000 0.893 204 L HN 0.216 nan 8.230 nan 0.000 0.432 205 T N -0.387 114.152 114.554 -0.025 0.000 2.674 205 T HA -0.189 4.161 4.350 0.000 0.000 0.265 205 T C 2.021 176.705 174.700 -0.026 0.000 1.039 205 T CA 1.795 63.877 62.100 -0.031 0.000 1.150 205 T CB -0.243 68.602 68.868 -0.037 0.000 0.864 205 T HN 0.365 nan 8.240 nan 0.000 0.427 206 R N 0.597 121.083 120.500 -0.024 0.000 2.066 206 R HA -0.031 4.310 4.340 0.000 0.000 0.232 206 R C 3.015 179.306 176.300 -0.015 0.000 1.131 206 R CA 1.445 57.532 56.100 -0.022 0.000 0.955 206 R CB -0.572 29.715 30.300 -0.021 0.000 0.851 206 R HN 0.294 nan 8.270 nan 0.000 0.432 207 S N 0.424 116.119 115.700 -0.009 0.000 2.348 207 S HA -0.171 4.300 4.470 0.000 0.000 0.221 207 S C 2.081 176.688 174.600 0.012 0.000 1.033 207 S CA 1.394 59.596 58.200 0.002 0.000 1.010 207 S CB -0.189 63.015 63.200 0.006 0.000 0.891 207 S HN 0.436 nan 8.310 nan 0.000 0.442 208 A N 1.567 124.396 122.820 0.015 0.000 1.883 208 A HA 0.115 4.435 4.320 0.000 0.000 0.217 208 A C 2.506 180.089 177.584 -0.003 0.000 1.186 208 A CA 2.108 54.153 52.037 0.014 0.000 0.624 208 A CB -1.529 17.471 19.000 0.001 0.000 0.822 208 A HN 0.815 nan 8.150 nan 0.000 0.444 209 A N -0.404 122.407 122.820 -0.016 0.000 1.865 209 A HA -0.098 4.223 4.320 0.000 0.000 0.217 209 A C 2.173 179.745 177.584 -0.020 0.000 1.191 209 A CA 1.901 53.923 52.037 -0.024 0.000 0.623 209 A CB -0.755 18.224 19.000 -0.035 0.000 0.826 209 A HN 0.845 nan 8.150 nan 0.000 0.444 210 L N -0.138 121.075 121.223 -0.016 0.000 2.012 210 L HA -0.150 4.190 4.340 0.000 0.000 0.210 210 L C 2.185 179.053 176.870 -0.004 0.000 1.073 210 L CA 2.733 57.565 54.840 -0.013 0.000 0.748 210 L CB -0.620 41.434 42.059 -0.009 0.000 0.891 210 L HN 0.576 nan 8.230 nan 0.000 0.431 211 E N -0.974 119.229 120.200 0.005 0.000 2.285 211 E HA -0.088 4.263 4.350 0.000 0.000 0.194 211 E C 1.741 178.348 176.600 0.012 0.000 0.997 211 E CA 0.607 57.014 56.400 0.013 0.000 0.845 211 E CB 0.018 29.733 29.700 0.025 0.000 0.782 211 E HN 0.585 nan 8.360 nan 0.000 0.491 212 L N -0.430 120.799 121.223 0.010 0.000 2.667 212 L HA 0.294 4.634 4.340 0.000 0.000 0.232 212 L C 2.012 178.891 176.870 0.015 0.000 1.138 212 L CA -0.020 54.830 54.840 0.015 0.000 0.921 212 L CB 0.240 42.314 42.059 0.025 0.000 1.180 212 L HN 0.069 nan 8.230 nan 0.000 0.487 213 A N 1.133 123.956 122.820 0.005 0.000 1.877 213 A HA -0.224 4.096 4.320 0.000 0.000 0.216 213 A C 2.536 180.129 177.584 0.014 0.000 1.186 213 A CA 2.144 54.181 52.037 0.001 0.000 0.620 213 A CB -0.622 18.368 19.000 -0.016 0.000 0.822 213 A HN 0.506 nan 8.150 nan 0.000 0.443 214 S N 0.039 115.746 115.700 0.012 0.000 2.407 214 S HA -0.134 4.336 4.470 0.000 0.000 0.235 214 S C 1.434 176.046 174.600 0.021 0.000 1.036 214 S CA 1.646 59.856 58.200 0.016 0.000 1.013 214 S CB -0.578 62.629 63.200 0.011 0.000 0.820 214 S HN 0.438 nan 8.310 nan 0.000 0.476 215 L N 0.720 121.954 121.223 0.019 0.000 2.628 215 L HA 0.238 4.578 4.340 0.000 0.000 0.229 215 L C 0.454 177.360 176.870 0.061 0.000 1.137 215 L CA 0.004 54.855 54.840 0.017 0.000 0.909 215 L CB -0.529 41.515 42.059 -0.025 0.000 1.137 215 L HN 0.318 nan 8.230 nan 0.000 0.470 216 Q N 0.269 120.112 119.800 0.072 0.000 2.487 216 Q HA -0.194 4.147 4.340 0.000 0.000 0.279 216 Q C -0.211 175.885 176.000 0.161 0.000 1.228 216 Q CA 0.671 56.538 55.803 0.107 0.000 0.873 216 Q CB -1.704 27.114 28.738 0.133 0.000 1.260 216 Q HN 0.502 nan 8.270 nan 0.000 0.471 217 I N 1.390 122.036 120.570 0.126 0.000 2.328 217 I HA 0.279 4.450 4.170 0.000 0.000 0.287 217 I C 0.633 176.799 176.117 0.081 0.000 1.012 217 I CA -0.417 60.984 61.300 0.168 0.000 1.195 217 I CB 0.903 39.000 38.000 0.161 0.000 1.350 217 I HN 0.023 nan 8.210 nan 0.000 0.464 218 R N 4.525 125.067 120.500 0.069 0.000 2.531 218 R HA 0.634 4.974 4.340 0.000 0.000 0.273 218 R C -0.904 175.378 176.300 -0.029 0.000 1.070 218 R CA -0.514 55.588 56.100 0.002 0.000 1.112 218 R CB 1.539 31.832 30.300 -0.012 0.000 1.049 218 R HN 0.343 nan 8.270 nan 0.000 0.508 219 V N 3.246 123.132 119.914 -0.047 0.000 2.567 219 V HA 0.353 4.473 4.120 0.000 0.000 0.298 219 V C -0.669 175.392 176.094 -0.055 0.000 1.047 219 V CA -0.846 61.415 62.300 -0.065 0.000 0.880 219 V CB 1.585 33.371 31.823 -0.060 0.000 1.009 219 V HN 0.829 nan 8.190 nan 0.000 0.429 220 N N 2.113 120.779 118.700 -0.056 0.000 2.902 220 N HA 0.755 5.495 4.740 0.000 0.000 0.268 220 N C -0.408 175.079 175.510 -0.038 0.000 1.450 220 N CA -0.433 52.594 53.050 -0.039 0.000 0.819 220 N CB 2.823 41.295 38.487 -0.026 0.000 1.540 220 N HN 0.784 nan 8.380 nan 0.000 0.545 221 G N -0.508 108.279 108.800 -0.023 0.000 2.563 221 G HA2 0.580 4.540 3.960 0.000 0.000 0.302 221 G HA3 0.580 4.540 3.960 0.000 0.000 0.302 221 G C -1.437 173.459 174.900 -0.007 0.000 1.301 221 G CA -0.322 44.764 45.100 -0.024 0.000 0.965 221 G HN 0.237 nan 8.290 nan 0.000 0.480 222 V N 0.976 120.884 119.914 -0.009 0.000 2.378 222 V HA 0.447 4.567 4.120 0.000 0.000 0.288 222 V C -0.107 175.983 176.094 -0.007 0.000 1.016 222 V CA -0.684 61.618 62.300 0.002 0.000 0.840 222 V CB 1.651 33.478 31.823 0.006 0.000 0.994 222 V HN 0.689 nan 8.190 nan 0.000 0.431 223 S N 7.653 123.351 115.700 -0.003 0.000 2.512 223 S HA 0.425 4.896 4.470 0.000 0.000 0.291 223 S C -2.607 171.994 174.600 0.002 0.000 1.151 223 S CA -1.056 57.139 58.200 -0.007 0.000 1.120 223 S CB 0.891 64.085 63.200 -0.009 0.000 1.029 223 S HN 0.523 nan 8.310 nan 0.000 0.485 224 P HA 0.287 nan 4.420 nan 0.000 0.278 224 P C 0.833 178.145 177.300 0.021 0.000 1.238 224 P CA -0.246 62.854 63.100 0.001 0.000 0.794 224 P CB 0.926 32.612 31.700 -0.023 0.000 0.955 225 G N 2.484 111.316 108.800 0.053 0.000 2.655 225 G HA2 0.156 4.116 3.960 0.000 0.000 0.217 225 G HA3 0.156 4.116 3.960 0.000 0.000 0.217 225 G C -0.380 174.568 174.900 0.081 0.000 1.279 225 G CA 0.058 45.247 45.100 0.147 0.000 0.870 225 G HN 0.395 nan 8.290 nan 0.000 0.560 226 L N 1.325 122.547 121.223 -0.003 0.000 2.377 226 L HA 0.467 4.807 4.340 0.000 0.000 0.270 226 L C -0.009 176.808 176.870 -0.088 0.000 0.991 226 L CA -0.378 54.402 54.840 -0.100 0.000 0.851 226 L CB 1.921 43.862 42.059 -0.196 0.000 1.218 226 L HN 0.319 nan 8.230 nan 0.000 0.420 227 S N 1.636 117.279 115.700 -0.096 0.000 2.638 227 S HA 0.440 4.911 4.470 0.000 0.000 0.256 227 S C 0.049 174.590 174.600 -0.097 0.000 1.089 227 S CA -0.390 57.764 58.200 -0.077 0.000 1.020 227 S CB 1.188 64.350 63.200 -0.063 0.000 1.252 227 S HN 0.354 nan 8.310 nan 0.000 0.542 228 V N 2.635 122.498 119.914 -0.085 0.000 2.555 228 V HA 0.187 4.308 4.120 0.000 0.000 0.299 228 V C 0.003 176.026 176.094 -0.118 0.000 1.012 228 V CA 0.100 62.346 62.300 -0.091 0.000 1.180 228 V CB -1.559 30.221 31.823 -0.071 0.000 0.887 228 V HN 0.526 nan 8.190 nan 0.000 0.476 229 L N 5.952 127.092 121.223 -0.139 0.000 2.473 229 L HA 0.336 4.676 4.340 0.000 0.000 0.268 229 L C -1.655 175.137 176.870 -0.130 0.000 1.215 229 L CA -1.513 53.225 54.840 -0.169 0.000 0.823 229 L CB -0.090 41.853 42.059 -0.193 0.000 1.099 229 L HN 0.463 nan 8.230 nan 0.000 0.483 230 P HA -0.093 nan 4.420 nan 0.000 0.264 230 P C -0.019 177.251 177.300 -0.051 0.000 1.173 230 P CA 0.152 63.223 63.100 -0.049 0.000 0.761 230 P CB 0.391 32.086 31.700 -0.010 0.000 0.794 231 D N 1.937 122.321 120.400 -0.027 0.000 2.158 231 D HA -0.196 4.444 4.640 0.000 0.000 0.197 231 D C 1.150 177.438 176.300 -0.020 0.000 0.995 231 D CA 1.999 55.982 54.000 -0.028 0.000 0.846 231 D CB -0.213 40.582 40.800 -0.008 0.000 0.941 231 D HN 0.638 nan 8.370 nan 0.000 0.456 232 D N -0.437 119.963 120.400 -0.001 0.000 2.327 232 D HA -0.054 4.586 4.640 0.000 0.000 0.205 232 D C 1.319 177.630 176.300 0.018 0.000 0.989 232 D CA -0.127 53.881 54.000 0.014 0.000 0.873 232 D CB -0.451 40.363 40.800 0.024 0.000 0.955 232 D HN 0.172 nan 8.370 nan 0.000 0.515 233 M N 1.262 120.864 119.600 0.002 0.000 2.261 233 M HA 0.178 4.659 4.480 0.000 0.000 0.350 233 M C -2.239 174.071 176.300 0.016 0.000 1.343 233 M CA -1.204 54.103 55.300 0.011 0.000 1.003 233 M CB 0.297 32.887 32.600 -0.017 0.000 1.848 233 M HN -0.173 nan 8.290 nan 0.000 0.456 234 P HA 0.000 nan 4.420 nan 0.000 0.269 234 P C -0.077 177.330 177.300 0.178 0.000 1.215 234 P CA -0.002 63.194 63.100 0.161 0.000 0.780 234 P CB 0.379 32.169 31.700 0.150 0.000 0.898 235 F N 1.053 121.017 119.950 0.022 0.000 2.043 235 F HA -0.256 4.271 4.527 0.001 0.000 0.297 235 F C 2.974 178.794 175.800 0.035 0.000 1.118 235 F CA 2.623 60.637 58.000 0.023 0.000 1.202 235 F CB -1.834 37.176 39.000 0.016 0.000 0.965 235 F HN 0.361 nan 8.300 nan 0.000 0.482 236 S N 0.084 115.936 115.700 0.253 0.000 2.392 236 S HA -0.188 4.282 4.470 0.000 0.000 0.232 236 S C 2.036 176.712 174.600 0.127 0.000 1.041 236 S CA 1.845 60.135 58.200 0.149 0.000 1.026 236 S CB -1.007 62.257 63.200 0.106 0.000 0.845 236 S HN 0.133 nan 8.310 nan 0.000 0.465 237 V N 1.413 121.411 119.914 0.140 0.000 2.488 237 V HA -0.097 4.023 4.120 0.000 0.000 0.246 237 V C 2.841 179.078 176.094 0.238 0.000 1.046 237 V CA 1.823 64.226 62.300 0.170 0.000 1.053 237 V CB -0.852 31.073 31.823 0.170 0.000 0.679 237 V HN 0.546 nan 8.190 nan 0.000 0.458 238 Q N -0.070 119.815 119.800 0.141 0.000 2.016 238 Q HA -0.193 4.147 4.340 0.000 0.000 0.200 238 Q C 2.232 178.303 176.000 0.117 0.000 0.978 238 Q CA 1.543 57.403 55.803 0.096 0.000 0.833 238 Q CB -0.190 28.515 28.738 -0.055 0.000 0.895 238 Q HN 0.644 nan 8.270 nan 0.000 0.427 239 E N 0.602 120.853 120.200 0.085 0.000 2.401 239 E HA -0.181 4.170 4.350 0.000 0.000 0.199 239 E C 1.197 177.832 176.600 0.058 0.000 1.023 239 E CA 0.484 56.924 56.400 0.068 0.000 0.859 239 E CB 0.071 29.818 29.700 0.078 0.000 0.780 239 E HN 0.296 nan 8.360 nan 0.000 0.523 240 D N -0.291 120.151 120.400 0.071 0.000 2.123 240 D HA -0.105 4.536 4.640 0.000 0.000 0.200 240 D C 1.448 177.711 176.300 -0.063 0.000 0.976 240 D CA 0.911 54.906 54.000 -0.008 0.000 0.831 240 D CB -0.020 40.757 40.800 -0.038 0.000 0.974 240 D HN 0.247 nan 8.370 nan 0.000 0.469 241 Y N 1.236 121.506 120.300 -0.050 0.000 2.373 241 Y HA -0.029 4.521 4.550 0.000 0.000 0.293 241 Y C 2.391 178.202 175.900 -0.149 0.000 1.129 241 Y CA 0.777 58.813 58.100 -0.107 0.000 1.226 241 Y CB 0.173 38.561 38.460 -0.120 0.000 1.000 241 Y HN -0.065 nan 8.280 nan 0.000 0.549 242 R N 0.149 120.677 120.500 0.048 0.000 2.115 242 R HA -0.035 4.306 4.340 0.000 0.000 0.226 242 R C 1.779 178.068 176.300 -0.017 0.000 1.100 242 R CA 0.909 57.007 56.100 -0.004 0.000 0.980 242 R CB -0.506 29.799 30.300 0.010 0.000 0.875 242 R HN 0.368 nan 8.270 nan 0.000 0.445 243 R N 1.276 121.769 120.500 -0.012 0.000 2.328 243 R HA 0.001 4.342 4.340 0.000 0.000 0.207 243 R C 1.583 177.873 176.300 -0.018 0.000 1.056 243 R CA 0.726 56.820 56.100 -0.010 0.000 1.016 243 R CB -0.024 30.272 30.300 -0.008 0.000 0.872 243 R HN 0.259 nan 8.270 nan 0.000 0.471 244 K N 0.444 120.818 120.400 -0.044 0.000 2.400 244 K HA 0.100 4.421 4.320 0.000 0.000 0.194 244 K C 0.153 176.752 176.600 -0.001 0.000 1.033 244 K CA 0.233 56.508 56.287 -0.019 0.000 1.021 244 K CB 0.693 33.168 32.500 -0.041 0.000 0.808 244 K HN -0.078 nan 8.250 nan 0.000 0.505 245 V N 3.348 123.225 119.914 -0.062 0.000 2.389 245 V HA 0.064 4.184 4.120 0.000 0.000 0.264 245 V C -1.725 174.365 176.094 -0.006 0.000 1.049 245 V CA -1.335 60.944 62.300 -0.035 0.000 0.932 245 V CB 1.051 32.829 31.823 -0.075 0.000 1.011 245 V HN -0.010 nan 8.190 nan 0.000 0.475 246 P HA -0.145 nan 4.420 nan 0.000 0.216 246 P C 0.361 177.609 177.300 -0.086 0.000 1.154 246 P CA 0.902 63.989 63.100 -0.021 0.000 0.865 246 P CB 0.208 31.901 31.700 -0.011 0.000 0.789 247 L N -0.780 120.348 121.223 -0.160 0.000 2.255 247 L HA 0.233 4.574 4.340 0.000 0.000 0.289 247 L C -0.303 176.354 176.870 -0.355 0.000 1.046 247 L CA -0.483 54.116 54.840 -0.401 0.000 0.816 247 L CB -0.681 41.030 42.059 -0.581 0.000 1.197 247 L HN 0.109 nan 8.230 nan 0.000 0.427 248 Y N 2.234 122.532 120.300 -0.004 0.000 4.929 248 Y HA -0.339 4.211 4.550 0.001 0.000 0.253 248 Y C 1.061 176.955 175.900 -0.011 0.000 0.946 248 Y CA 0.607 58.702 58.100 -0.008 0.000 1.905 248 Y CB -2.578 35.875 38.460 -0.012 0.000 1.400 248 Y HN 0.737 nan 8.280 nan 0.000 0.531 249 Q N -0.500 119.356 119.800 0.094 0.000 2.435 249 Q HA -0.225 4.115 4.340 0.000 0.000 0.312 249 Q C 0.425 176.454 176.000 0.049 0.000 1.333 249 Q CA 1.837 57.670 55.803 0.049 0.000 0.883 249 Q CB -1.018 27.745 28.738 0.042 0.000 1.170 249 Q HN 0.844 nan 8.270 nan 0.000 0.443 250 R N -1.319 119.215 120.500 0.057 0.000 2.766 250 R HA 0.641 4.982 4.340 0.000 0.000 0.270 250 R C -0.839 175.467 176.300 0.009 0.000 1.035 250 R CA -0.827 55.292 56.100 0.032 0.000 0.911 250 R CB 0.855 31.183 30.300 0.047 0.000 1.243 250 R HN 0.080 nan 8.270 nan 0.000 0.460 251 N N 0.306 118.993 118.700 -0.022 0.000 2.434 251 N HA 0.124 4.864 4.740 0.000 0.000 0.266 251 N C -0.565 174.940 175.510 -0.010 0.000 1.223 251 N CA -0.452 52.571 53.050 -0.045 0.000 0.972 251 N CB 1.095 39.534 38.487 -0.080 0.000 1.207 251 N HN 0.705 nan 8.380 nan 0.000 0.525 252 S N -1.043 114.650 115.700 -0.012 0.000 2.610 252 S HA 0.362 4.833 4.470 0.000 0.000 0.273 252 S C 0.379 174.968 174.600 -0.018 0.000 1.274 252 S CA -0.745 57.460 58.200 0.007 0.000 1.023 252 S CB 0.256 63.464 63.200 0.013 0.000 0.962 252 S HN 0.784 nan 8.310 nan 0.000 0.523 253 S N 1.812 117.503 115.700 -0.015 0.000 2.624 253 S HA 0.587 5.057 4.470 0.000 0.000 0.263 253 S C 1.358 175.944 174.600 -0.022 0.000 1.287 253 S CA -0.435 57.749 58.200 -0.027 0.000 0.990 253 S CB 0.474 63.657 63.200 -0.028 0.000 0.950 253 S HN 1.301 nan 8.310 nan 0.000 0.561 254 A N 0.155 122.960 122.820 -0.025 0.000 1.930 254 A HA -0.036 4.285 4.320 0.000 0.000 0.217 254 A C 2.105 179.683 177.584 -0.010 0.000 1.175 254 A CA 1.314 53.340 52.037 -0.019 0.000 0.627 254 A CB -1.058 17.930 19.000 -0.020 0.000 0.815 254 A HN 0.957 nan 8.150 nan 0.000 0.443 255 E N -0.073 120.121 120.200 -0.010 0.000 2.209 255 E HA -0.215 4.135 4.350 0.000 0.000 0.196 255 E C 1.802 178.403 176.600 0.002 0.000 0.993 255 E CA 1.338 57.736 56.400 -0.004 0.000 0.819 255 E CB -0.064 29.632 29.700 -0.007 0.000 0.745 255 E HN 0.776 nan 8.360 nan 0.000 0.477 256 E N -0.345 119.855 120.200 -0.000 0.000 2.107 256 E HA -0.112 4.238 4.350 0.000 0.000 0.191 256 E C 2.176 178.782 176.600 0.010 0.000 0.982 256 E CA 0.765 57.169 56.400 0.008 0.000 0.809 256 E CB 0.201 29.910 29.700 0.015 0.000 0.756 256 E HN 0.086 nan 8.360 nan 0.000 0.459 257 V N 1.508 121.425 119.914 0.005 0.000 2.323 257 V HA -0.226 3.895 4.120 0.000 0.000 0.244 257 V C 2.534 178.634 176.094 0.011 0.000 1.041 257 V CA 2.028 64.332 62.300 0.005 0.000 1.025 257 V CB -0.342 31.477 31.823 -0.006 0.000 0.656 257 V HN 0.360 nan 8.190 nan 0.000 0.451 258 S N -0.442 115.263 115.700 0.009 0.000 2.469 258 S HA -0.219 4.251 4.470 0.000 0.000 0.238 258 S C 1.502 176.119 174.600 0.028 0.000 0.998 258 S CA 1.651 59.858 58.200 0.012 0.000 0.957 258 S CB -0.498 62.707 63.200 0.008 0.000 0.764 258 S HN 0.580 nan 8.310 nan 0.000 0.514 259 D N 1.227 121.646 120.400 0.031 0.000 2.183 259 D HA 0.027 4.667 4.640 0.000 0.000 0.203 259 D C 1.897 178.247 176.300 0.083 0.000 0.969 259 D CA 0.725 54.754 54.000 0.048 0.000 0.842 259 D CB -0.227 40.590 40.800 0.029 0.000 0.957 259 D HN 0.346 nan 8.370 nan 0.000 0.484 260 V N 0.035 119.992 119.914 0.071 0.000 2.453 260 V HA -0.163 3.958 4.120 0.000 0.000 0.247 260 V C 2.442 178.627 176.094 0.152 0.000 1.048 260 V CA 0.844 63.215 62.300 0.119 0.000 1.049 260 V CB -0.281 31.585 31.823 0.073 0.000 0.672 260 V HN 0.086 nan 8.190 nan 0.000 0.457 261 V N -0.111 119.849 119.914 0.076 0.000 2.343 261 V HA -0.233 3.887 4.120 0.000 0.000 0.247 261 V C 2.264 178.375 176.094 0.028 0.000 1.051 261 V CA 1.886 64.206 62.300 0.033 0.000 1.036 261 V CB -0.568 31.253 31.823 -0.003 0.000 0.654 261 V HN 0.411 nan 8.190 nan 0.000 0.451 262 I N -0.668 119.934 120.570 0.054 0.000 2.493 262 I HA -0.165 4.005 4.170 0.000 0.000 0.254 262 I C 2.080 178.256 176.117 0.099 0.000 1.160 262 I CA 1.208 62.540 61.300 0.055 0.000 1.445 262 I CB -0.715 37.330 38.000 0.076 0.000 1.086 262 I HN 0.321 nan 8.210 nan 0.000 0.433 263 F N 1.078 121.034 119.950 0.009 0.000 2.075 263 F HA -0.185 4.342 4.527 0.000 0.000 0.297 263 F C 2.147 177.959 175.800 0.019 0.000 1.113 263 F CA 1.717 59.727 58.000 0.017 0.000 1.218 263 F CB -0.544 38.465 39.000 0.014 0.000 0.984 263 F HN -0.056 nan 8.300 nan 0.000 0.472 264 L N -0.617 120.497 121.223 -0.182 0.000 2.265 264 L HA -0.249 4.092 4.340 0.000 0.000 0.215 264 L C 2.164 178.918 176.870 -0.194 0.000 1.117 264 L CA 0.837 55.520 54.840 -0.261 0.000 0.782 264 L CB -0.872 41.143 42.059 -0.072 0.000 0.914 264 L HN 0.285 nan 8.230 nan 0.000 0.441 265 C N -0.981 118.248 119.300 -0.119 0.000 2.696 265 C HA 0.087 4.547 4.460 0.000 0.000 0.264 265 C C 1.760 176.743 174.990 -0.013 0.000 1.288 265 C CA -0.361 58.623 59.018 -0.056 0.000 1.717 265 C CB -1.013 26.683 27.740 -0.072 0.000 1.893 265 C HN 0.530 nan 8.230 nan 0.000 0.577 266 S N 2.096 117.747 115.700 -0.082 0.000 2.632 266 S HA 0.315 4.785 4.470 0.000 0.000 0.271 266 S C -1.554 172.989 174.600 -0.094 0.000 1.260 266 S CA -0.768 57.403 58.200 -0.048 0.000 1.010 266 S CB 0.883 64.069 63.200 -0.024 0.000 0.965 266 S HN 0.184 nan 8.310 nan 0.000 0.534 267 P HA 0.045 nan 4.420 nan 0.000 0.242 267 P C 0.482 177.755 177.300 -0.046 0.000 1.197 267 P CA 0.481 63.557 63.100 -0.041 0.000 0.765 267 P CB 0.055 31.743 31.700 -0.021 0.000 0.936 268 K N -0.270 120.087 120.400 -0.072 0.000 2.459 268 K HA 0.179 4.499 4.320 0.000 0.000 0.193 268 K C 1.438 177.952 176.600 -0.143 0.000 1.030 268 K CA 0.477 56.750 56.287 -0.024 0.000 1.026 268 K CB 0.194 32.759 32.500 0.108 0.000 0.809 268 K HN 0.116 nan 8.250 nan 0.000 0.504 269 A N 1.072 123.707 122.820 -0.308 0.000 2.585 269 A HA 0.019 4.339 4.320 0.000 0.000 0.266 269 A C 1.597 179.103 177.584 -0.130 0.000 1.178 269 A CA -0.222 51.599 52.037 -0.360 0.000 0.966 269 A CB 0.058 18.553 19.000 -0.841 0.000 1.170 269 A HN 0.240 nan 8.150 nan 0.000 0.558 270 K N -1.073 119.292 120.400 -0.058 0.000 2.242 270 K HA -0.243 4.077 4.320 0.000 0.000 0.206 270 K C 1.171 177.821 176.600 0.085 0.000 1.045 270 K CA 2.061 58.355 56.287 0.012 0.000 0.930 270 K CB -0.483 32.037 32.500 0.033 0.000 0.726 270 K HN 0.433 nan 8.250 nan 0.000 0.462 271 Y N 1.381 121.664 120.300 -0.029 0.000 2.468 271 Y HA 0.356 4.906 4.550 0.000 0.000 0.268 271 Y C -0.036 175.861 175.900 -0.005 0.000 1.177 271 Y CA -0.903 57.192 58.100 -0.007 0.000 1.265 271 Y CB 0.439 38.901 38.460 0.004 0.000 1.103 271 Y HN -0.070 nan 8.280 nan 0.000 0.522 272 I N 0.841 121.402 120.570 -0.015 0.000 2.321 272 I HA 0.294 4.464 4.170 0.000 0.000 0.291 272 I C 0.023 176.089 176.117 -0.084 0.000 0.998 272 I CA -0.238 61.033 61.300 -0.047 0.000 1.227 272 I CB 1.453 39.450 38.000 -0.004 0.000 1.368 272 I HN -0.059 nan 8.210 nan 0.000 0.466 273 T N 3.313 117.806 114.554 -0.102 0.000 2.885 273 T HA 0.521 4.871 4.350 0.000 0.000 0.322 273 T C 0.309 174.969 174.700 -0.067 0.000 1.387 273 T CA 0.297 62.347 62.100 -0.084 0.000 1.041 273 T CB 1.493 70.301 68.868 -0.100 0.000 1.287 273 T HN 0.950 nan 8.240 nan 0.000 0.491 274 G N 2.173 110.944 108.800 -0.050 0.000 2.160 274 G HA2 -0.189 3.772 3.960 0.000 0.000 0.251 274 G HA3 -0.189 3.772 3.960 0.000 0.000 0.251 274 G C 0.195 175.079 174.900 -0.028 0.000 1.008 274 G CA 1.056 46.133 45.100 -0.039 0.000 0.724 274 G HN 1.510 nan 8.290 nan 0.000 0.514 275 T N -3.032 111.509 114.554 -0.021 0.000 2.924 275 T HA 0.646 4.996 4.350 0.000 0.000 0.291 275 T C -0.151 174.548 174.700 -0.001 0.000 1.045 275 T CA -0.363 61.733 62.100 -0.006 0.000 1.015 275 T CB 2.620 71.494 68.868 0.010 0.000 1.103 275 T HN 0.662 nan 8.240 nan 0.000 0.496 276 C N 2.476 121.777 119.300 0.002 0.000 2.301 276 C HA 0.593 5.053 4.460 0.000 0.000 0.323 276 C C 0.184 175.183 174.990 0.014 0.000 1.265 276 C CA -0.961 58.058 59.018 0.002 0.000 1.503 276 C CB -0.854 26.880 27.740 -0.010 0.000 2.195 276 C HN 0.822 nan 8.230 nan 0.000 0.477 277 I N 3.457 124.043 120.570 0.026 0.000 2.315 277 I HA 0.256 4.426 4.170 0.000 0.000 0.291 277 I C 0.332 176.460 176.117 0.018 0.000 1.006 277 I CA -0.115 61.204 61.300 0.032 0.000 1.265 277 I CB 0.736 38.774 38.000 0.063 0.000 1.387 277 I HN 0.552 nan 8.210 nan 0.000 0.475 278 K N 4.931 125.337 120.400 0.010 0.000 2.218 278 K HA 0.424 4.744 4.320 0.000 0.000 0.276 278 K C -0.539 176.067 176.600 0.009 0.000 1.022 278 K CA -0.316 55.975 56.287 0.007 0.000 0.946 278 K CB 1.512 34.014 32.500 0.003 0.000 1.000 278 K HN 0.371 nan 8.250 nan 0.000 0.468 279 V N 3.486 123.408 119.914 0.014 0.000 2.502 279 V HA 0.018 4.138 4.120 0.000 0.000 0.261 279 V C -0.178 175.932 176.094 0.027 0.000 0.996 279 V CA -0.519 61.790 62.300 0.016 0.000 1.095 279 V CB 0.294 32.126 31.823 0.014 0.000 1.325 279 V HN 0.884 nan 8.190 nan 0.000 0.574 280 D N 0.828 121.250 120.400 0.037 0.000 2.441 280 D HA 0.151 4.791 4.640 0.000 0.000 0.210 280 D C 1.526 177.869 176.300 0.072 0.000 1.102 280 D CA 0.654 54.700 54.000 0.077 0.000 0.840 280 D CB 0.906 41.770 40.800 0.106 0.000 0.990 280 D HN 0.634 nan 8.370 nan 0.000 0.505 281 G N 0.408 109.221 108.800 0.023 0.000 2.168 281 G HA2 -0.135 3.826 3.960 0.000 0.000 0.257 281 G HA3 -0.135 3.826 3.960 0.000 0.000 0.257 281 G C 1.208 176.094 174.900 -0.022 0.000 0.997 281 G CA 0.682 45.766 45.100 -0.027 0.000 0.708 281 G HN 1.383 nan 8.290 nan 0.000 0.520 282 G N -1.772 107.038 108.800 0.017 0.000 2.175 282 G HA2 -0.267 3.694 3.960 0.000 0.000 0.244 282 G HA3 -0.267 3.694 3.960 0.000 0.000 0.244 282 G C 1.030 175.981 174.900 0.085 0.000 0.982 282 G CA 1.260 46.372 45.100 0.020 0.000 0.641 282 G HN 1.522 nan 8.290 nan 0.000 0.527 283 Y N 2.933 123.217 120.300 -0.027 0.000 2.139 283 Y HA -0.206 4.345 4.550 0.001 0.000 0.282 283 Y C 2.756 178.652 175.900 -0.007 0.000 1.179 283 Y CA 2.484 60.578 58.100 -0.011 0.000 1.161 283 Y CB -0.563 37.899 38.460 0.003 0.000 0.970 283 Y HN 0.666 nan 8.280 nan 0.000 0.511 284 S N -0.992 114.635 115.700 -0.123 0.000 2.660 284 S HA 0.014 4.484 4.470 0.000 0.000 0.223 284 S C 1.617 176.143 174.600 -0.124 0.000 0.963 284 S CA 0.630 58.706 58.200 -0.206 0.000 0.932 284 S CB -0.708 62.418 63.200 -0.123 0.000 0.775 284 S HN 0.492 nan 8.310 nan 0.000 0.531 285 L N 1.657 122.837 121.223 -0.072 0.000 2.477 285 L HA 0.140 4.481 4.340 0.000 0.000 0.220 285 L C 1.408 178.252 176.870 -0.043 0.000 1.106 285 L CA 0.361 55.175 54.840 -0.045 0.000 0.851 285 L CB -0.587 41.459 42.059 -0.022 0.000 0.994 285 L HN 0.425 nan 8.230 nan 0.000 0.462 286 T N -0.182 114.344 114.554 -0.047 0.000 2.898 286 T HA 0.361 4.711 4.350 0.000 0.000 0.301 286 T C 0.137 174.805 174.700 -0.052 0.000 1.049 286 T CA -0.698 61.387 62.100 -0.025 0.000 1.095 286 T CB 1.201 70.087 68.868 0.030 0.000 0.976 286 T HN 0.306 nan 8.240 nan 0.000 0.539 287 R N 0.802 121.286 120.500 -0.027 0.000 2.919 287 R HA 0.810 5.150 4.340 0.000 0.000 0.260 287 R C -0.146 176.145 176.300 -0.015 0.000 1.067 287 R CA -1.269 54.814 56.100 -0.029 0.000 1.003 287 R CB 1.199 31.486 30.300 -0.021 0.000 1.192 287 R HN 0.743 nan 8.270 nan 0.000 0.488 288 A N 0.000 122.811 122.820 -0.015 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 288 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486