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 2r5k_1_A DATA FIRST_RESID 19 DATA SEQUENCE AVVATDAYVK RTNIFYHASS SRLLAVGHPY YSIKKVNKTV VPKVSGYQYR DATA SEQUENCE VFKVVLPDPN KFALPDSSLF DPTTQRLVWA CTGLEVGRGQ PLGVGVSGHP DATA SEQUENCE LLNKYDDVEN SGGYGGNPGQ DNRVNVGMDY KQTQLCMVGC APPLGEHWGK DATA SEQUENCE GTQSSNTSVQ NGDCPPLELI TSVIQDGDMV DTGFGAMNFA DLQTNKSDVP DATA SEQUENCE LDICGTVCKY PDYLQMAADP YGDRLFFYLR KEQMFARHFF NRAGTVGEPV DATA SEQUENCE PDDLLVKGGN NRSSVASSIY VHTPSGSLVS SEAQLFNKPY WLQKAQGHNN DATA SEQUENCE GICWGNHLSV TVVDTTRSTN MTLCASVSKS ATYTNSDYKE YMRHVEEFDL DATA SEQUENCE QFIFQLCSIT LSAEVMAYIH TMNPSVLEDW NXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXKQDPYK DMSFWEVNLK EKFSSELDQF PLGRKFLLQS DATA SEQUENCE GY 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.613 177.584 0.048 0.000 1.274 19 A CA 0.000 52.049 52.037 0.019 0.000 0.836 19 A CB 0.000 19.010 19.000 0.017 0.000 0.831 20 V N 2.244 122.140 119.914 -0.030 0.000 2.583 20 V HA 0.506 4.627 4.120 0.002 0.000 0.287 20 V C 0.768 176.743 176.094 -0.199 0.000 1.051 20 V CA 0.110 62.395 62.300 -0.026 0.000 1.010 20 V CB 1.151 32.830 31.823 -0.241 0.000 0.988 20 V HN 1.489 nan 8.190 nan 0.000 0.478 21 V N 2.388 122.266 119.914 -0.060 0.000 2.769 21 V HA 0.949 5.070 4.120 0.002 0.000 0.312 21 V C 0.343 176.448 176.094 0.018 0.000 1.058 21 V CA -0.907 61.296 62.300 -0.161 0.000 0.952 21 V CB 1.574 33.273 31.823 -0.207 0.000 1.019 21 V HN 1.061 nan 8.190 nan 0.000 0.445 22 A N 2.778 125.692 122.820 0.157 0.000 2.488 22 A HA 0.430 4.751 4.320 0.002 0.000 0.249 22 A C 1.559 179.311 177.584 0.280 0.000 1.083 22 A CA 0.423 52.681 52.037 0.368 0.000 0.768 22 A CB 0.149 19.351 19.000 0.336 0.000 1.017 22 A HN 1.734 nan 8.150 nan 0.000 0.496 23 T N -0.086 114.609 114.554 0.236 0.000 2.778 23 T HA -0.193 4.158 4.350 0.002 0.000 0.269 23 T C 0.810 175.358 174.700 -0.252 0.000 1.050 23 T CA 1.895 63.893 62.100 -0.170 0.000 1.137 23 T CB -0.490 68.344 68.868 -0.057 0.000 0.860 23 T HN 0.612 nan 8.240 nan 0.000 0.468 24 D N 1.771 122.148 120.400 -0.039 0.000 2.389 24 D HA 0.090 4.731 4.640 0.002 0.000 0.221 24 D C 1.998 178.294 176.300 -0.007 0.000 0.974 24 D CA 1.005 54.989 54.000 -0.027 0.000 0.923 24 D CB -0.375 40.442 40.800 0.029 0.000 0.892 24 D HN 0.694 nan 8.370 nan 0.000 0.518 25 A N -0.327 122.513 122.820 0.034 0.000 2.095 25 A HA 0.006 4.327 4.320 0.002 0.000 0.212 25 A C 1.204 178.890 177.584 0.170 0.000 1.162 25 A CA 0.190 52.292 52.037 0.107 0.000 0.753 25 A CB -0.243 18.845 19.000 0.147 0.000 0.840 25 A HN 0.413 nan 8.150 nan 0.000 0.468 26 Y N -3.471 116.857 120.300 0.047 0.000 2.717 26 Y HA 0.643 5.194 4.550 0.002 0.000 0.250 26 Y C -0.444 175.523 175.900 0.110 0.000 1.149 26 Y CA -0.701 57.440 58.100 0.067 0.000 1.211 26 Y CB 0.094 38.591 38.460 0.062 0.000 1.289 26 Y HN -0.130 nan 8.280 nan 0.000 0.552 27 V N 3.603 123.421 119.914 -0.161 0.000 2.349 27 V HA 0.315 4.436 4.120 0.002 0.000 0.284 27 V C -0.639 175.404 176.094 -0.084 0.000 1.014 27 V CA -1.093 61.130 62.300 -0.128 0.000 0.826 27 V CB 1.137 32.805 31.823 -0.257 0.000 1.009 27 V HN 0.080 nan 8.190 nan 0.000 0.431 28 K N 4.881 125.253 120.400 -0.047 0.000 2.298 28 K HA 0.468 4.789 4.320 0.002 0.000 0.280 28 K C 0.120 176.671 176.600 -0.081 0.000 1.032 28 K CA -0.258 56.000 56.287 -0.049 0.000 0.958 28 K CB 0.987 33.467 32.500 -0.033 0.000 0.978 28 K HN 0.484 nan 8.250 nan 0.000 0.472 29 R N 0.753 121.211 120.500 -0.070 0.000 2.596 29 R HA 0.418 4.759 4.340 0.002 0.000 0.267 29 R C 0.702 176.945 176.300 -0.096 0.000 1.026 29 R CA -0.436 55.612 56.100 -0.086 0.000 1.087 29 R CB 1.264 31.534 30.300 -0.050 0.000 1.132 29 R HN 0.889 nan 8.270 nan 0.000 0.531 30 T N -3.225 111.245 114.554 -0.139 0.000 2.645 30 T HA 0.280 4.631 4.350 0.002 0.000 0.273 30 T C 0.372 174.967 174.700 -0.175 0.000 0.960 30 T CA -0.815 61.203 62.100 -0.137 0.000 1.051 30 T CB 1.111 69.886 68.868 -0.155 0.000 1.366 30 T HN 0.574 nan 8.240 nan 0.000 0.536 31 N N -0.376 118.246 118.700 -0.130 0.000 2.205 31 N HA 0.244 4.985 4.740 0.002 0.000 0.201 31 N C -0.276 175.152 175.510 -0.137 0.000 1.128 31 N CA -0.264 52.749 53.050 -0.061 0.000 0.867 31 N CB 0.205 38.724 38.487 0.054 0.000 0.996 31 N HN 0.464 nan 8.380 nan 0.000 0.503 32 I N 1.906 122.340 120.570 -0.226 0.000 2.421 32 I HA 0.143 4.314 4.170 0.002 0.000 0.291 32 I C -0.356 175.638 176.117 -0.205 0.000 1.089 32 I CA 0.259 61.501 61.300 -0.097 0.000 1.354 32 I CB -1.388 36.648 38.000 0.061 0.000 1.413 32 I HN -0.084 nan 8.210 nan 0.000 0.513 33 F N 6.200 126.226 119.950 0.126 0.000 2.508 33 F HA 0.573 5.101 4.527 0.002 0.000 0.325 33 F C -0.176 175.622 175.800 -0.003 0.000 1.090 33 F CA -0.599 57.475 58.000 0.123 0.000 0.945 33 F CB 1.786 40.821 39.000 0.057 0.000 1.156 33 F HN 0.221 nan 8.300 nan 0.000 0.463 34 Y N 0.524 120.920 120.300 0.159 0.000 2.576 34 Y HA 0.382 4.933 4.550 0.002 0.000 0.346 34 Y C -0.434 175.321 175.900 -0.242 0.000 1.018 34 Y CA -0.979 57.107 58.100 -0.022 0.000 1.050 34 Y CB 1.721 40.108 38.460 -0.122 0.000 1.280 34 Y HN 0.495 nan 8.280 nan 0.000 0.474 35 H N 1.166 120.091 119.070 -0.241 0.000 2.529 35 H HA 0.885 5.442 4.556 0.002 0.000 0.348 35 H C -1.754 173.220 175.328 -0.591 0.000 1.152 35 H CA -0.672 55.107 56.048 -0.449 0.000 1.202 35 H CB 1.759 31.174 29.762 -0.579 0.000 1.562 35 H HN 0.830 nan 8.280 nan 0.000 0.515 36 A N 2.805 124.897 122.820 -1.213 0.000 2.547 36 A HA 0.529 4.850 4.320 0.002 0.000 0.297 36 A C -1.240 176.057 177.584 -0.479 0.000 1.056 36 A CA -0.186 51.464 52.037 -0.644 0.000 0.688 36 A CB 1.261 19.945 19.000 -0.526 0.000 1.282 36 A HN 0.839 nan 8.150 nan 0.000 0.400 37 S N 0.049 115.685 115.700 -0.106 0.000 2.536 37 S HA 0.578 5.049 4.470 0.002 0.000 0.271 37 S C 0.478 175.121 174.600 0.072 0.000 1.134 37 S CA 0.158 58.372 58.200 0.023 0.000 0.897 37 S CB 1.470 64.748 63.200 0.130 0.000 1.094 37 S HN 1.787 nan 8.310 nan 0.000 0.473 38 S N 1.445 117.175 115.700 0.050 0.000 2.527 38 S HA 0.265 4.736 4.470 0.002 0.000 0.222 38 S C 1.009 175.629 174.600 0.032 0.000 0.985 38 S CA 0.532 58.750 58.200 0.030 0.000 0.921 38 S CB -1.274 61.898 63.200 -0.047 0.000 0.772 38 S HN 2.493 nan 8.310 nan 0.000 0.529 39 S N 1.036 116.755 115.700 0.032 0.000 3.513 39 S HA -0.306 4.165 4.470 0.002 0.000 0.636 39 S C -0.098 174.514 174.600 0.020 0.000 2.452 39 S CA 0.115 58.341 58.200 0.043 0.000 2.644 39 S CB -1.382 61.862 63.200 0.072 0.000 0.331 39 S HN 0.989 nan 8.310 nan 0.000 1.787 40 R N 0.664 121.187 120.500 0.037 0.000 2.538 40 R HA 0.444 4.784 4.340 0.002 0.000 0.282 40 R C -0.566 175.784 176.300 0.082 0.000 1.009 40 R CA 0.536 56.663 56.100 0.044 0.000 1.063 40 R CB -0.278 30.049 30.300 0.046 0.000 0.945 40 R HN 0.498 nan 8.270 nan 0.000 0.414 41 L N 6.107 127.391 121.223 0.102 0.000 2.376 41 L HA 0.430 4.771 4.340 0.002 0.000 0.275 41 L C -1.247 175.804 176.870 0.302 0.000 0.987 41 L CA -1.137 53.828 54.840 0.209 0.000 0.828 41 L CB 1.653 43.729 42.059 0.028 0.000 1.249 41 L HN 0.489 nan 8.230 nan 0.000 0.409 42 L N 2.838 124.283 121.223 0.369 0.000 2.362 42 L HA 0.838 5.179 4.340 0.002 0.000 0.271 42 L C -0.118 176.975 176.870 0.371 0.000 1.002 42 L CA -0.332 54.689 54.840 0.302 0.000 0.818 42 L CB 2.010 44.162 42.059 0.155 0.000 1.298 42 L HN 0.676 nan 8.230 nan 0.000 0.420 43 A N 2.803 125.801 122.820 0.296 0.000 2.359 43 A HA 0.869 5.190 4.320 0.002 0.000 0.303 43 A C -1.500 176.124 177.584 0.067 0.000 1.066 43 A CA -0.517 51.636 52.037 0.193 0.000 0.730 43 A CB 1.562 20.751 19.000 0.315 0.000 1.211 43 A HN 0.381 nan 8.150 nan 0.000 0.439 44 V N 2.307 122.234 119.914 0.023 0.000 2.532 44 V HA 0.790 4.911 4.120 0.002 0.000 0.294 44 V C 0.487 176.583 176.094 0.002 0.000 1.036 44 V CA 0.430 62.727 62.300 -0.005 0.000 0.876 44 V CB 1.227 33.046 31.823 -0.007 0.000 1.012 44 V HN 1.512 nan 8.190 nan 0.000 0.432 45 G N 2.375 111.182 108.800 0.012 0.000 2.772 45 G HA2 0.393 4.354 3.960 0.002 0.000 0.284 45 G HA3 0.393 4.354 3.960 0.002 0.000 0.284 45 G C -1.528 173.397 174.900 0.042 0.000 1.217 45 G CA -0.492 44.631 45.100 0.039 0.000 0.831 45 G HN 0.595 nan 8.290 nan 0.000 0.523 46 H N 1.977 121.023 119.070 -0.041 0.000 2.489 46 H HA 0.366 4.922 4.556 0.001 0.000 0.322 46 H C -1.444 173.783 175.328 -0.168 0.000 1.091 46 H CA -1.706 54.262 56.048 -0.132 0.000 1.291 46 H CB 2.632 32.309 29.762 -0.142 0.000 1.436 46 H HN 0.136 nan 8.280 nan 0.000 0.480 47 P HA -0.145 nan 4.420 nan 0.000 0.218 47 P C 0.615 177.882 177.300 -0.055 0.000 1.149 47 P CA 1.437 64.342 63.100 -0.325 0.000 0.817 47 P CB 0.189 31.468 31.700 -0.701 0.000 0.785 48 Y N -1.171 119.158 120.300 0.048 0.000 2.464 48 Y HA 0.120 4.671 4.550 0.002 0.000 0.288 48 Y C 1.059 176.976 175.900 0.027 0.000 1.133 48 Y CA -0.625 57.465 58.100 -0.017 0.000 1.223 48 Y CB 0.083 38.446 38.460 -0.162 0.000 1.187 48 Y HN -0.057 nan 8.280 nan 0.000 0.539 49 Y N -1.734 118.747 120.300 0.302 0.000 2.638 49 Y HA 0.552 5.103 4.550 0.001 0.000 0.335 49 Y C -0.496 175.381 175.900 -0.038 0.000 1.155 49 Y CA -2.743 55.392 58.100 0.059 0.000 1.046 49 Y CB 0.304 38.747 38.460 -0.028 0.000 1.303 49 Y HN -0.131 nan 8.280 nan 0.000 0.460 50 S N 0.817 116.646 115.700 0.216 0.000 2.592 50 S HA 0.602 5.073 4.470 0.002 0.000 0.271 50 S C -0.691 173.982 174.600 0.120 0.000 1.326 50 S CA -0.414 57.862 58.200 0.126 0.000 1.024 50 S CB 0.719 63.966 63.200 0.077 0.000 0.921 50 S HN 0.481 nan 8.310 nan 0.000 0.527 51 I N 2.616 123.234 120.570 0.080 0.000 2.388 51 I HA 0.282 4.453 4.170 0.002 0.000 0.281 51 I C 0.199 176.337 176.117 0.034 0.000 1.046 51 I CA -0.375 60.962 61.300 0.063 0.000 1.187 51 I CB 0.759 38.808 38.000 0.082 0.000 1.351 51 I HN 0.702 nan 8.210 nan 0.000 0.472 52 K N 5.425 125.834 120.400 0.014 0.000 2.159 52 K HA 0.455 4.776 4.320 0.002 0.000 0.266 52 K C -0.045 176.556 176.600 0.001 0.000 0.975 52 K CA -0.879 55.411 56.287 0.004 0.000 0.865 52 K CB 1.242 33.739 32.500 -0.004 0.000 1.087 52 K HN 0.428 nan 8.250 nan 0.000 0.446 53 K N 1.876 122.278 120.400 0.004 0.000 3.245 53 K HA 0.064 4.385 4.320 0.002 0.000 0.285 53 K C -0.182 176.416 176.600 -0.003 0.000 1.156 53 K CA -0.332 55.958 56.287 0.004 0.000 1.162 53 K CB -0.607 31.897 32.500 0.007 0.000 1.365 53 K HN 0.485 nan 8.250 nan 0.000 0.316 54 V N -0.582 119.326 119.914 -0.010 0.000 3.774 54 V HA -0.404 3.717 4.120 0.002 0.000 0.216 54 V C -0.037 176.050 176.094 -0.012 0.000 0.441 54 V CA 1.983 64.274 62.300 -0.015 0.000 0.985 54 V CB -2.549 29.267 31.823 -0.013 0.000 1.085 54 V HN 0.869 nan 8.190 nan 0.000 1.240 55 N N -1.485 117.209 118.700 -0.010 0.000 3.085 55 N HA 0.273 5.014 4.740 0.002 0.000 0.270 55 N C -0.041 175.464 175.510 -0.009 0.000 1.319 55 N CA -0.153 52.892 53.050 -0.009 0.000 1.379 55 N CB 0.279 38.762 38.487 -0.006 0.000 0.903 55 N HN 0.241 nan 8.380 nan 0.000 1.080 56 K N 1.021 121.417 120.400 -0.007 0.000 2.139 56 K HA 0.469 4.790 4.320 0.002 0.000 0.243 56 K C -0.723 175.874 176.600 -0.006 0.000 0.983 56 K CA -0.256 56.026 56.287 -0.008 0.000 0.890 56 K CB 1.139 33.635 32.500 -0.008 0.000 1.090 56 K HN 0.141 nan 8.250 nan 0.000 0.445 57 T N 1.391 115.940 114.554 -0.007 0.000 2.761 57 T HA 0.165 4.516 4.350 0.002 0.000 0.296 57 T C 1.348 176.046 174.700 -0.004 0.000 0.934 57 T CA -0.366 61.732 62.100 -0.004 0.000 1.091 57 T CB 0.493 69.357 68.868 -0.007 0.000 0.896 57 T HN 0.240 nan 8.240 nan 0.000 0.515 58 V N 3.417 123.332 119.914 0.003 0.000 2.735 58 V HA 0.140 4.261 4.120 0.002 0.000 0.234 58 V C 0.865 176.961 176.094 0.004 0.000 1.121 58 V CA 0.093 62.393 62.300 0.000 0.000 1.160 58 V CB 0.010 31.835 31.823 0.003 0.000 0.908 58 V HN 0.579 nan 8.190 nan 0.000 0.495 59 V N 4.678 124.603 119.914 0.019 0.000 2.372 59 V HA 0.285 4.406 4.120 0.002 0.000 0.261 59 V C -2.026 174.093 176.094 0.042 0.000 1.055 59 V CA -1.406 60.913 62.300 0.032 0.000 0.930 59 V CB 0.658 32.515 31.823 0.057 0.000 1.031 59 V HN 0.396 nan 8.190 nan 0.000 0.479 60 P HA 0.187 nan 4.420 nan 0.000 0.276 60 P C -0.741 176.596 177.300 0.062 0.000 1.252 60 P CA -0.766 62.350 63.100 0.026 0.000 0.802 60 P CB 1.212 32.904 31.700 -0.014 0.000 1.035 61 K N 1.140 121.583 120.400 0.073 0.000 2.312 61 K HA 0.332 4.653 4.320 0.002 0.000 0.287 61 K C -1.158 175.503 176.600 0.102 0.000 1.062 61 K CA -0.427 55.926 56.287 0.109 0.000 0.934 61 K CB 0.108 32.683 32.500 0.125 0.000 1.027 61 K HN 0.198 nan 8.250 nan 0.000 0.478 62 V N 3.606 123.592 119.914 0.119 0.000 2.385 62 V HA 0.171 4.292 4.120 0.002 0.000 0.277 62 V C -0.438 175.799 176.094 0.237 0.000 1.012 62 V CA -0.793 61.595 62.300 0.146 0.000 0.832 62 V CB 1.022 32.904 31.823 0.099 0.000 1.028 62 V HN 0.790 nan 8.190 nan 0.000 0.436 63 S N 3.041 118.893 115.700 0.252 0.000 2.638 63 S HA 0.666 5.137 4.470 0.002 0.000 0.298 63 S C 1.368 176.146 174.600 0.295 0.000 1.111 63 S CA 0.279 58.643 58.200 0.274 0.000 1.027 63 S CB 1.895 65.257 63.200 0.270 0.000 1.064 63 S HN 0.850 nan 8.310 nan 0.000 0.525 64 G N 1.038 109.918 108.800 0.133 0.000 2.448 64 G HA2 -0.043 3.918 3.960 0.002 0.000 0.218 64 G HA3 -0.043 3.918 3.960 0.002 0.000 0.218 64 G C 0.303 175.098 174.900 -0.176 0.000 1.135 64 G CA 0.512 45.622 45.100 0.016 0.000 0.784 64 G HN 0.769 nan 8.290 nan 0.000 0.543 65 Y N 0.747 121.137 120.300 0.150 0.000 2.596 65 Y HA 0.359 4.910 4.550 0.002 0.000 0.316 65 Y C 1.261 177.219 175.900 0.096 0.000 1.156 65 Y CA -0.307 57.871 58.100 0.131 0.000 1.300 65 Y CB -0.111 38.474 38.460 0.207 0.000 1.130 65 Y HN 0.140 nan 8.280 nan 0.000 0.518 66 Q N -0.609 119.295 119.800 0.174 0.000 2.215 66 Q HA 0.331 4.672 4.340 0.002 0.000 0.256 66 Q C -1.186 174.880 176.000 0.109 0.000 0.972 66 Q CA -0.873 55.035 55.803 0.175 0.000 0.889 66 Q CB 1.252 30.109 28.738 0.197 0.000 1.281 66 Q HN 0.324 nan 8.270 nan 0.000 0.456 67 Y N 0.690 121.050 120.300 0.099 0.000 2.301 67 Y HA 0.318 4.869 4.550 0.002 0.000 0.325 67 Y C 0.028 175.932 175.900 0.006 0.000 1.203 67 Y CA -0.218 57.919 58.100 0.062 0.000 1.255 67 Y CB 0.983 39.463 38.460 0.034 0.000 1.232 67 Y HN 0.266 nan 8.280 nan 0.000 0.501 68 R N 2.661 123.233 120.500 0.120 0.000 2.358 68 R HA 0.357 4.698 4.340 0.002 0.000 0.309 68 R C -1.747 174.348 176.300 -0.342 0.000 1.026 68 R CA -0.682 55.288 56.100 -0.216 0.000 0.909 68 R CB 0.920 31.004 30.300 -0.359 0.000 1.153 68 R HN 0.410 nan 8.270 nan 0.000 0.515 69 V N 5.369 125.125 119.914 -0.263 0.000 2.277 69 V HA 0.370 4.491 4.120 0.002 0.000 0.269 69 V C -0.073 175.914 176.094 -0.179 0.000 1.036 69 V CA -0.619 61.617 62.300 -0.108 0.000 0.821 69 V CB 0.147 32.051 31.823 0.135 0.000 1.052 69 V HN 0.387 nan 8.190 nan 0.000 0.462 70 F N 3.244 123.207 119.950 0.021 0.000 2.420 70 F HA 0.385 4.913 4.527 0.002 0.000 0.352 70 F C 0.759 176.528 175.800 -0.052 0.000 1.108 70 F CA -0.374 57.617 58.000 -0.014 0.000 1.162 70 F CB 0.942 39.854 39.000 -0.148 0.000 1.118 70 F HN 0.290 nan 8.300 nan 0.000 0.510 71 K N 4.307 124.774 120.400 0.112 0.000 2.300 71 K HA 0.389 4.710 4.320 0.002 0.000 0.264 71 K C -1.265 175.320 176.600 -0.025 0.000 1.083 71 K CA -0.318 55.905 56.287 -0.106 0.000 0.958 71 K CB 0.573 32.952 32.500 -0.202 0.000 1.318 71 K HN 0.509 nan 8.250 nan 0.000 0.448 72 V N 5.128 125.020 119.914 -0.037 0.000 2.405 72 V HA 0.098 4.219 4.120 0.002 0.000 0.264 72 V C 0.092 176.124 176.094 -0.104 0.000 1.048 72 V CA -0.669 61.586 62.300 -0.074 0.000 0.966 72 V CB 1.127 32.844 31.823 -0.177 0.000 1.015 72 V HN 0.403 nan 8.190 nan 0.000 0.477 73 V N 7.458 127.328 119.914 -0.073 0.000 2.432 73 V HA 0.410 4.531 4.120 0.002 0.000 0.275 73 V C 0.163 176.164 176.094 -0.155 0.000 1.043 73 V CA -0.301 61.971 62.300 -0.046 0.000 0.925 73 V CB 1.295 33.121 31.823 0.004 0.000 0.985 73 V HN 0.616 nan 8.190 nan 0.000 0.466 74 L N 6.913 128.003 121.223 -0.221 0.000 2.334 74 L HA 0.603 4.944 4.340 0.002 0.000 0.270 74 L C -2.257 174.366 176.870 -0.412 0.000 1.018 74 L CA -1.998 52.557 54.840 -0.475 0.000 0.811 74 L CB 2.194 43.875 42.059 -0.631 0.000 1.271 74 L HN 0.408 nan 8.230 nan 0.000 0.443 75 P HA 0.023 nan 4.420 nan 0.000 0.280 75 P C -1.174 175.998 177.300 -0.214 0.000 1.244 75 P CA -0.328 62.511 63.100 -0.434 0.000 0.784 75 P CB 1.031 32.331 31.700 -0.667 0.000 0.913 76 D N 5.285 125.620 120.400 -0.108 0.000 2.349 76 D HA 0.010 4.651 4.640 0.002 0.000 0.266 76 D C -0.973 175.262 176.300 -0.108 0.000 1.293 76 D CA -1.825 52.139 54.000 -0.060 0.000 0.926 76 D CB 0.704 41.501 40.800 -0.004 0.000 1.090 76 D HN 0.232 nan 8.370 nan 0.000 0.502 77 P HA -0.140 nan 4.420 nan 0.000 0.221 77 P C 0.356 177.574 177.300 -0.137 0.000 1.145 77 P CA 0.614 63.494 63.100 -0.367 0.000 0.795 77 P CB 0.295 31.428 31.700 -0.945 0.000 0.775 78 N N 0.276 118.918 118.700 -0.095 0.000 2.466 78 N HA 0.006 4.747 4.740 0.002 0.000 0.211 78 N C 1.028 176.567 175.510 0.048 0.000 1.256 78 N CA 0.545 53.590 53.050 -0.008 0.000 0.840 78 N CB 0.165 38.642 38.487 -0.018 0.000 1.079 78 N HN 0.453 nan 8.380 nan 0.000 0.466 79 K N -0.940 119.505 120.400 0.076 0.000 2.937 79 K HA 0.068 4.389 4.320 0.002 0.000 0.194 79 K C 0.177 176.866 176.600 0.148 0.000 1.589 79 K CA -0.542 55.801 56.287 0.093 0.000 1.303 79 K CB 0.135 32.683 32.500 0.079 0.000 1.864 79 K HN -0.090 nan 8.250 nan 0.000 0.608 80 F N 3.161 123.094 119.950 -0.029 0.000 2.516 80 F HA -0.142 4.386 4.527 0.002 0.000 0.350 80 F C 0.217 176.023 175.800 0.011 0.000 1.016 80 F CA -0.042 57.946 58.000 -0.020 0.000 1.253 80 F CB 0.329 39.302 39.000 -0.045 0.000 0.930 80 F HN 0.161 nan 8.300 nan 0.000 0.608 81 A N 8.020 130.636 122.820 -0.341 0.000 2.322 81 A HA 0.557 4.878 4.320 0.002 0.000 0.327 81 A C -0.531 176.859 177.584 -0.323 0.000 1.394 81 A CA -0.697 51.191 52.037 -0.249 0.000 0.921 81 A CB -0.280 18.614 19.000 -0.177 0.000 1.153 81 A HN 0.712 nan 8.150 nan 0.000 0.523 82 L N 3.382 124.532 121.223 -0.121 0.000 2.456 82 L HA 0.335 4.676 4.340 0.002 0.000 0.257 82 L C -0.675 176.192 176.870 -0.004 0.000 1.162 82 L CA -1.615 53.212 54.840 -0.021 0.000 0.808 82 L CB 0.790 42.899 42.059 0.083 0.000 1.136 82 L HN 0.545 nan 8.230 nan 0.000 0.466 83 P HA -0.035 nan 4.420 nan 0.000 0.229 83 P C -0.274 177.044 177.300 0.029 0.000 1.160 83 P CA 0.772 63.887 63.100 0.026 0.000 0.777 83 P CB 0.271 31.995 31.700 0.040 0.000 0.814 84 D N -1.740 118.684 120.400 0.040 0.000 2.450 84 D HA 0.459 5.100 4.640 0.002 0.000 0.238 84 D C 0.072 176.402 176.300 0.051 0.000 1.020 84 D CA -0.806 53.218 54.000 0.041 0.000 1.010 84 D CB 1.528 42.352 40.800 0.041 0.000 1.342 84 D HN -0.368 nan 8.370 nan 0.000 0.530 85 S N -0.701 115.036 115.700 0.061 0.000 2.822 85 S HA 0.083 4.554 4.470 0.002 0.000 0.251 85 S C 0.445 175.112 174.600 0.113 0.000 0.946 85 S CA -0.289 57.967 58.200 0.094 0.000 1.377 85 S CB 0.258 63.499 63.200 0.068 0.000 1.230 85 S HN 0.366 nan 8.310 nan 0.000 0.671 86 S N 1.599 117.350 115.700 0.086 0.000 2.548 86 S HA 0.156 4.627 4.470 0.002 0.000 0.215 86 S C 1.602 176.272 174.600 0.116 0.000 0.976 86 S CA -0.128 58.119 58.200 0.077 0.000 0.908 86 S CB -0.168 63.058 63.200 0.044 0.000 0.781 86 S HN 0.555 nan 8.310 nan 0.000 0.519 87 L N 1.550 122.855 121.223 0.136 0.000 2.357 87 L HA -0.046 4.295 4.340 0.002 0.000 0.220 87 L C 0.224 177.253 176.870 0.265 0.000 1.123 87 L CA 1.126 56.038 54.840 0.120 0.000 0.782 87 L CB -0.087 41.967 42.059 -0.008 0.000 0.910 87 L HN 0.507 nan 8.230 nan 0.000 0.442 88 F N -3.734 116.192 119.950 -0.039 0.000 3.032 88 F HA 0.247 4.775 4.527 0.002 0.000 0.331 88 F C -1.518 174.252 175.800 -0.050 0.000 1.125 88 F CA -1.503 56.467 58.000 -0.049 0.000 0.873 88 F CB 0.242 39.201 39.000 -0.070 0.000 1.374 88 F HN -0.305 nan 8.300 nan 0.000 0.452 89 D N 3.692 123.893 120.400 -0.332 0.000 2.411 89 D HA 0.360 5.001 4.640 0.002 0.000 0.225 89 D C -1.566 174.290 176.300 -0.741 0.000 1.156 89 D CA -2.588 51.144 54.000 -0.446 0.000 0.874 89 D CB 1.360 42.042 40.800 -0.198 0.000 1.034 89 D HN 0.296 nan 8.370 nan 0.000 0.502 90 P HA -0.088 nan 4.420 nan 0.000 0.236 90 P C 0.590 177.678 177.300 -0.354 0.000 1.172 90 P CA 0.643 63.300 63.100 -0.738 0.000 0.759 90 P CB 0.340 31.720 31.700 -0.533 0.000 0.843 91 T N -1.215 113.170 114.554 -0.282 0.000 3.031 91 T HA -0.006 4.344 4.350 0.002 0.000 0.254 91 T C 1.681 176.308 174.700 -0.120 0.000 1.060 91 T CA 1.783 63.786 62.100 -0.161 0.000 1.135 91 T CB -0.232 68.562 68.868 -0.124 0.000 0.896 91 T HN 0.323 nan 8.240 nan 0.000 0.472 92 T N -0.242 114.235 114.554 -0.129 0.000 2.975 92 T HA 0.245 4.596 4.350 0.002 0.000 0.257 92 T C 0.473 175.139 174.700 -0.057 0.000 1.003 92 T CA -0.520 61.537 62.100 -0.072 0.000 0.932 92 T CB 0.150 68.989 68.868 -0.048 0.000 1.087 92 T HN 0.471 nan 8.240 nan 0.000 0.512 93 Q N 0.090 119.842 119.800 -0.080 0.000 2.451 93 Q HA 0.734 5.075 4.340 0.002 0.000 0.281 93 Q C -1.293 174.678 176.000 -0.048 0.000 1.099 93 Q CA -1.365 54.423 55.803 -0.025 0.000 0.806 93 Q CB 2.063 30.861 28.738 0.100 0.000 1.419 93 Q HN -0.074 nan 8.270 nan 0.000 0.427 94 R N 0.700 121.071 120.500 -0.216 0.000 2.854 94 R HA 0.617 4.958 4.340 0.002 0.000 0.271 94 R C -0.817 175.245 176.300 -0.397 0.000 0.994 94 R CA -0.898 54.921 56.100 -0.468 0.000 0.945 94 R CB 1.687 31.151 30.300 -1.392 0.000 1.194 94 R HN 0.650 nan 8.270 nan 0.000 0.476 95 L N 1.156 122.138 121.223 -0.402 0.000 2.334 95 L HA 0.673 5.014 4.340 0.002 0.000 0.275 95 L C -0.386 176.293 176.870 -0.318 0.000 1.036 95 L CA -0.987 53.605 54.840 -0.413 0.000 0.807 95 L CB 1.765 43.516 42.059 -0.512 0.000 1.231 95 L HN 0.147 nan 8.230 nan 0.000 0.438 96 V N 0.102 119.807 119.914 -0.349 0.000 2.932 96 V HA 0.336 4.457 4.120 0.002 0.000 0.307 96 V C -1.275 174.620 176.094 -0.332 0.000 1.147 96 V CA -0.865 61.294 62.300 -0.235 0.000 0.951 96 V CB 2.075 33.835 31.823 -0.104 0.000 1.031 96 V HN 0.644 nan 8.190 nan 0.000 0.426 97 W N 2.006 123.220 121.300 -0.143 0.000 2.351 97 W HA 0.721 5.382 4.660 0.002 0.000 0.311 97 W C 0.241 176.711 176.519 -0.082 0.000 1.168 97 W CA -0.333 56.936 57.345 -0.127 0.000 1.200 97 W CB 1.593 30.916 29.460 -0.228 0.000 1.221 97 W HN 0.732 nan 8.180 nan 0.000 0.519 98 A N 3.166 126.180 122.820 0.324 0.000 2.343 98 A HA 0.482 4.803 4.320 0.002 0.000 0.316 98 A C -1.053 176.694 177.584 0.272 0.000 1.104 98 A CA -0.677 51.454 52.037 0.157 0.000 0.768 98 A CB 0.861 19.871 19.000 0.018 0.000 1.213 98 A HN 0.741 nan 8.150 nan 0.000 0.456 99 C N 2.425 121.832 119.300 0.178 0.000 2.566 99 C HA 0.430 4.891 4.460 0.002 0.000 0.393 99 C C 1.583 176.547 174.990 -0.043 0.000 1.309 99 C CA 0.607 59.666 59.018 0.069 0.000 1.801 99 C CB -0.940 26.856 27.740 0.094 0.000 2.493 99 C HN 0.885 nan 8.230 nan 0.000 0.575 100 T N 3.400 117.910 114.554 -0.073 0.000 3.033 100 T HA 0.358 4.709 4.350 0.002 0.000 0.248 100 T C 0.656 175.402 174.700 0.077 0.000 1.040 100 T CA 0.966 63.088 62.100 0.037 0.000 1.133 100 T CB 0.185 69.103 68.868 0.084 0.000 0.895 100 T HN 1.006 nan 8.240 nan 0.000 0.465 101 G N 0.702 109.448 108.800 -0.090 0.000 2.519 101 G HA2 0.559 4.520 3.960 0.002 0.000 0.292 101 G HA3 0.559 4.520 3.960 0.002 0.000 0.292 101 G C -2.122 172.512 174.900 -0.444 0.000 1.507 101 G CA -0.854 44.114 45.100 -0.219 0.000 0.806 101 G HN 0.435 nan 8.290 nan 0.000 0.523 102 L N -1.866 119.016 121.223 -0.568 0.000 2.491 102 L HA 1.048 5.389 4.340 0.002 0.000 0.254 102 L C -1.252 175.185 176.870 -0.722 0.000 1.048 102 L CA -1.041 53.414 54.840 -0.641 0.000 0.855 102 L CB 2.680 44.396 42.059 -0.571 0.000 1.466 102 L HN 0.699 nan 8.230 nan 0.000 0.409 103 E N 0.932 120.706 120.200 -0.711 0.000 2.287 103 E HA 0.447 4.798 4.350 0.002 0.000 0.274 103 E C -1.870 174.447 176.600 -0.473 0.000 0.896 103 E CA -0.727 55.299 56.400 -0.624 0.000 0.788 103 E CB 2.471 31.864 29.700 -0.511 0.000 1.244 103 E HN 0.574 nan 8.360 nan 0.000 0.408 104 V N 4.452 124.190 119.914 -0.294 0.000 2.299 104 V HA 0.353 4.474 4.120 0.002 0.000 0.255 104 V C 0.884 176.915 176.094 -0.105 0.000 1.100 104 V CA 0.031 62.242 62.300 -0.149 0.000 0.938 104 V CB 0.578 32.464 31.823 0.105 0.000 1.139 104 V HN 0.737 nan 8.190 nan 0.000 0.490 105 G N 5.364 114.070 108.800 -0.157 0.000 2.398 105 G HA2 0.365 4.326 3.960 0.002 0.000 0.246 105 G HA3 0.365 4.326 3.960 0.002 0.000 0.246 105 G C -0.044 174.760 174.900 -0.159 0.000 1.289 105 G CA -0.413 44.611 45.100 -0.128 0.000 0.869 105 G HN 0.517 nan 8.290 nan 0.000 0.543 106 R N 1.601 122.000 120.500 -0.168 0.000 2.483 106 R HA 0.409 4.750 4.340 0.002 0.000 0.303 106 R C 0.438 176.620 176.300 -0.198 0.000 0.987 106 R CA -0.515 55.418 56.100 -0.278 0.000 0.881 106 R CB 1.670 31.802 30.300 -0.281 0.000 1.177 106 R HN 0.656 nan 8.270 nan 0.000 0.451 107 G N 0.987 109.655 108.800 -0.220 0.000 2.531 107 G HA2 0.394 4.355 3.960 0.002 0.000 0.281 107 G HA3 0.394 4.355 3.960 0.002 0.000 0.281 107 G C -0.792 174.024 174.900 -0.141 0.000 1.382 107 G CA -0.141 44.873 45.100 -0.143 0.000 1.045 107 G HN 0.403 nan 8.290 nan 0.000 0.533 108 Q N -1.285 118.457 119.800 -0.097 0.000 3.243 108 Q HA -0.128 4.213 4.340 0.002 0.000 0.024 108 Q C -2.506 173.459 176.000 -0.058 0.000 1.715 108 Q CA 0.396 56.152 55.803 -0.078 0.000 0.237 108 Q CB -1.382 27.293 28.738 -0.104 0.000 0.590 108 Q HN 0.599 nan 8.270 nan 0.000 0.322 109 P HA 0.252 nan 4.420 nan 0.000 0.273 109 P C -0.096 177.198 177.300 -0.010 0.000 1.250 109 P CA -0.589 62.500 63.100 -0.018 0.000 0.793 109 P CB 0.557 32.251 31.700 -0.010 0.000 1.011 110 L N 0.123 121.346 121.223 0.001 0.000 2.436 110 L HA 0.638 4.979 4.340 0.002 0.000 0.265 110 L C 1.161 178.042 176.870 0.018 0.000 1.168 110 L CA 1.121 55.969 54.840 0.012 0.000 0.815 110 L CB 0.104 42.174 42.059 0.019 0.000 1.109 110 L HN 0.835 nan 8.230 nan 0.000 0.462 111 G N 0.799 109.614 108.800 0.025 0.000 2.338 111 G HA2 0.504 4.465 3.960 0.002 0.000 0.295 111 G HA3 0.504 4.465 3.960 0.002 0.000 0.295 111 G C -1.691 173.230 174.900 0.035 0.000 1.461 111 G CA -0.112 45.006 45.100 0.029 0.000 0.817 111 G HN 0.714 nan 8.290 nan 0.000 0.556 112 V N -1.584 118.355 119.914 0.042 0.000 2.769 112 V HA 1.003 5.124 4.120 0.002 0.000 0.312 112 V C 0.501 176.626 176.094 0.051 0.000 1.058 112 V CA -0.209 62.130 62.300 0.066 0.000 0.952 112 V CB 1.700 33.574 31.823 0.084 0.000 1.019 112 V HN 1.805 nan 8.190 nan 0.000 0.445 113 G N 1.958 110.822 108.800 0.107 0.000 2.417 113 G HA2 0.584 4.545 3.960 0.002 0.000 0.320 113 G HA3 0.584 4.545 3.960 0.002 0.000 0.320 113 G C -0.738 174.183 174.900 0.035 0.000 1.204 113 G CA -0.647 44.494 45.100 0.068 0.000 0.923 113 G HN 0.977 nan 8.290 nan 0.000 0.466 114 V N 1.852 121.756 119.914 -0.016 0.000 2.546 114 V HA 0.523 4.644 4.120 0.002 0.000 0.284 114 V C 0.398 176.455 176.094 -0.062 0.000 1.050 114 V CA -0.277 61.982 62.300 -0.067 0.000 0.981 114 V CB 1.091 32.901 31.823 -0.021 0.000 0.990 114 V HN 0.725 nan 8.190 nan 0.000 0.474 115 S N 1.886 117.407 115.700 -0.298 0.000 2.599 115 S HA 0.970 5.441 4.470 0.002 0.000 0.294 115 S C 0.226 174.595 174.600 -0.385 0.000 1.094 115 S CA -0.097 57.842 58.200 -0.434 0.000 0.931 115 S CB 2.140 64.860 63.200 -0.800 0.000 1.093 115 S HN 1.230 nan 8.310 nan 0.000 0.488 116 G N 0.279 108.806 108.800 -0.455 0.000 2.561 116 G HA2 0.566 4.527 3.960 0.002 0.000 0.310 116 G HA3 0.566 4.527 3.960 0.002 0.000 0.310 116 G C -2.234 172.542 174.900 -0.206 0.000 1.292 116 G CA -0.400 44.553 45.100 -0.245 0.000 0.811 116 G HN 0.671 nan 8.290 nan 0.000 0.482 117 H N -0.360 118.602 119.070 -0.180 0.000 3.137 117 H HA 0.384 4.941 4.556 0.002 0.000 0.336 117 H C -2.347 172.927 175.328 -0.091 0.000 1.055 117 H CA -1.215 54.750 56.048 -0.138 0.000 1.349 117 H CB 2.754 32.433 29.762 -0.138 0.000 1.939 117 H HN 0.143 nan 8.280 nan 0.000 0.487 118 P HA -0.006 nan 4.420 nan 0.000 0.218 118 P C 0.297 177.659 177.300 0.103 0.000 1.149 118 P CA 1.109 64.299 63.100 0.149 0.000 0.817 118 P CB 0.474 32.242 31.700 0.113 0.000 0.785 119 L N -1.042 120.264 121.223 0.140 0.000 2.784 119 L HA 0.299 4.640 4.340 0.002 0.000 0.241 119 L C -0.222 176.322 176.870 -0.542 0.000 1.352 119 L CA -0.914 53.827 54.840 -0.165 0.000 0.911 119 L CB 0.470 42.481 42.059 -0.079 0.000 1.227 119 L HN -0.076 nan 8.230 nan 0.000 0.501 120 L N 1.123 122.092 121.223 -0.423 0.000 2.397 120 L HA 0.246 4.587 4.340 0.002 0.000 0.271 120 L C 0.924 177.632 176.870 -0.271 0.000 1.148 120 L CA 0.390 54.979 54.840 -0.419 0.000 0.825 120 L CB 0.660 42.588 42.059 -0.219 0.000 1.117 120 L HN 0.245 nan 8.230 nan 0.000 0.456 121 N N 4.597 123.160 118.700 -0.227 0.000 3.103 121 N HA -0.010 4.731 4.740 0.002 0.000 0.305 121 N C -0.835 174.618 175.510 -0.094 0.000 1.232 121 N CA 0.151 53.120 53.050 -0.134 0.000 1.190 121 N CB -0.258 38.169 38.487 -0.100 0.000 1.461 121 N HN 0.457 nan 8.380 nan 0.000 0.538 122 K N 3.180 123.489 120.400 -0.152 0.000 2.419 122 K HA 0.017 4.338 4.320 0.002 0.000 0.244 122 K C -0.071 176.418 176.600 -0.185 0.000 1.045 122 K CA -0.548 55.587 56.287 -0.253 0.000 1.004 122 K CB 0.245 32.387 32.500 -0.597 0.000 1.376 122 K HN 0.234 nan 8.250 nan 0.000 0.460 123 Y N 3.048 123.243 120.300 -0.175 0.000 2.277 123 Y HA 0.022 4.575 4.550 0.005 0.000 0.258 123 Y C 0.373 176.197 175.900 -0.127 0.000 1.056 123 Y CA 1.276 59.298 58.100 -0.131 0.000 1.057 123 Y CB 0.144 38.556 38.460 -0.079 0.000 1.018 123 Y HN 0.501 nan 8.280 nan 0.000 0.471 124 D N 0.515 120.734 120.400 -0.301 0.000 2.248 124 D HA 0.094 4.735 4.640 0.002 0.000 0.246 124 D C -1.508 174.775 176.300 -0.029 0.000 1.027 124 D CA -0.435 53.364 54.000 -0.335 0.000 0.853 124 D CB 1.288 41.863 40.800 -0.374 0.000 1.243 124 D HN 0.278 nan 8.370 nan 0.000 0.462 125 D N 2.036 122.433 120.400 -0.006 0.000 2.339 125 D HA -0.008 4.633 4.640 0.002 0.000 0.256 125 D C 1.115 177.533 176.300 0.196 0.000 1.214 125 D CA -0.318 53.807 54.000 0.207 0.000 0.877 125 D CB 1.018 41.917 40.800 0.165 0.000 1.111 125 D HN 0.125 nan 8.370 nan 0.000 0.478 126 V N 1.493 121.575 119.914 0.280 0.000 3.650 126 V HA 0.106 4.227 4.120 0.002 0.000 0.271 126 V C 1.792 177.965 176.094 0.131 0.000 1.281 126 V CA 0.798 63.209 62.300 0.186 0.000 1.120 126 V CB -0.426 31.514 31.823 0.195 0.000 0.856 126 V HN 0.590 nan 8.190 nan 0.000 0.443 127 E N 1.586 121.928 120.200 0.236 0.000 2.070 127 E HA -0.224 4.127 4.350 0.002 0.000 0.197 127 E C 0.514 177.178 176.600 0.107 0.000 1.004 127 E CA 1.562 58.093 56.400 0.217 0.000 0.805 127 E CB 0.121 30.048 29.700 0.379 0.000 0.744 127 E HN 0.654 nan 8.360 nan 0.000 0.451 128 N N -0.252 118.517 118.700 0.115 0.000 2.747 128 N HA 0.091 4.832 4.740 0.002 0.000 0.262 128 N C -2.083 173.469 175.510 0.070 0.000 1.261 128 N CA -0.121 52.974 53.050 0.076 0.000 0.809 128 N CB 1.722 40.255 38.487 0.076 0.000 1.450 128 N HN 0.109 nan 8.380 nan 0.000 0.560 129 S N -0.166 115.568 115.700 0.056 0.000 2.521 129 S HA 0.699 5.170 4.470 0.002 0.000 0.295 129 S C 1.196 175.820 174.600 0.040 0.000 1.098 129 S CA -0.301 57.924 58.200 0.040 0.000 0.999 129 S CB 1.767 64.984 63.200 0.029 0.000 1.034 129 S HN 0.374 nan 8.310 nan 0.000 0.483 130 G N 2.735 111.553 108.800 0.031 0.000 2.941 130 G HA2 0.325 4.286 3.960 0.002 0.000 0.206 130 G HA3 0.325 4.286 3.960 0.002 0.000 0.206 130 G C 0.619 175.553 174.900 0.056 0.000 1.403 130 G CA 0.528 45.650 45.100 0.037 0.000 0.805 130 G HN 1.215 nan 8.290 nan 0.000 0.689 131 G N -2.812 106.023 108.800 0.059 0.000 2.597 131 G HA2 0.443 4.404 3.960 0.002 0.000 0.317 131 G HA3 0.443 4.404 3.960 0.002 0.000 0.317 131 G C -1.363 173.616 174.900 0.131 0.000 1.230 131 G CA -0.831 44.331 45.100 0.103 0.000 0.996 131 G HN 0.224 nan 8.290 nan 0.000 0.490 132 Y N 1.879 122.197 120.300 0.029 0.000 2.517 132 Y HA 0.307 4.858 4.550 0.000 0.000 0.341 132 Y C 1.534 177.458 175.900 0.039 0.000 1.247 132 Y CA 0.249 58.373 58.100 0.040 0.000 1.774 132 Y CB -0.371 38.112 38.460 0.039 0.000 1.641 132 Y HN 0.602 nan 8.280 nan 0.000 0.457 133 G N 2.044 110.840 108.800 -0.006 0.000 2.597 133 G HA2 0.212 4.173 3.960 0.002 0.000 0.283 133 G HA3 0.212 4.173 3.960 0.002 0.000 0.283 133 G C 0.758 175.674 174.900 0.027 0.000 1.319 133 G CA -0.184 44.916 45.100 0.001 0.000 1.054 133 G HN 0.783 nan 8.290 nan 0.000 0.583 134 G N -1.487 107.338 108.800 0.042 0.000 2.516 134 G HA2 0.393 4.354 3.960 0.002 0.000 0.276 134 G HA3 0.393 4.354 3.960 0.002 0.000 0.276 134 G C -0.179 174.772 174.900 0.086 0.000 1.390 134 G CA -0.712 44.426 45.100 0.063 0.000 1.050 134 G HN 0.700 nan 8.290 nan 0.000 0.519 135 N N 0.712 119.455 118.700 0.073 0.000 2.405 135 N HA 0.424 5.165 4.740 0.002 0.000 0.299 135 N C -2.385 173.138 175.510 0.023 0.000 1.075 135 N CA -1.006 52.069 53.050 0.040 0.000 0.884 135 N CB 1.849 40.335 38.487 -0.001 0.000 1.194 135 N HN 0.358 nan 8.380 nan 0.000 0.491 136 P HA 0.072 nan 4.420 nan 0.000 0.269 136 P C 0.072 177.307 177.300 -0.109 0.000 1.209 136 P CA -0.186 62.820 63.100 -0.156 0.000 0.776 136 P CB 1.040 32.312 31.700 -0.715 0.000 0.876 137 G N 2.243 111.013 108.800 -0.050 0.000 3.226 137 G HA2 0.159 4.120 3.960 0.002 0.000 0.190 137 G HA3 0.159 4.120 3.960 0.002 0.000 0.190 137 G C -0.479 174.386 174.900 -0.059 0.000 1.988 137 G CA -0.207 44.867 45.100 -0.043 0.000 0.859 137 G HN 0.634 nan 8.290 nan 0.000 0.631 138 Q N 0.360 120.136 119.800 -0.040 0.000 2.321 138 Q HA 0.396 4.737 4.340 0.002 0.000 0.270 138 Q C -1.643 174.335 176.000 -0.036 0.000 1.032 138 Q CA -0.690 55.086 55.803 -0.044 0.000 0.784 138 Q CB 2.471 31.188 28.738 -0.034 0.000 1.264 138 Q HN 0.491 nan 8.270 nan 0.000 0.448 139 D N 2.117 122.490 120.400 -0.045 0.000 4.621 139 D HA -0.135 4.506 4.640 0.002 0.000 0.241 139 D C -0.913 175.373 176.300 -0.023 0.000 1.065 139 D CA 0.620 54.597 54.000 -0.038 0.000 1.247 139 D CB -0.465 40.316 40.800 -0.032 0.000 0.793 139 D HN 0.811 nan 8.370 nan 0.000 0.391 140 N N 1.648 120.339 118.700 -0.015 0.000 2.170 140 N HA 0.117 4.858 4.740 0.002 0.000 0.222 140 N C -0.023 175.480 175.510 -0.012 0.000 1.218 140 N CA -0.430 52.635 53.050 0.024 0.000 0.889 140 N CB 0.506 39.078 38.487 0.142 0.000 1.083 140 N HN 0.247 nan 8.380 nan 0.000 0.520 141 R N 0.801 121.271 120.500 -0.051 0.000 2.678 141 R HA 0.178 4.519 4.340 0.002 0.000 0.264 141 R C 0.028 176.272 176.300 -0.094 0.000 0.995 141 R CA 0.270 56.313 56.100 -0.095 0.000 1.098 141 R CB 0.293 30.520 30.300 -0.122 0.000 0.949 141 R HN -0.017 nan 8.270 nan 0.000 0.422 142 V N -1.164 118.676 119.914 -0.125 0.000 3.078 142 V HA 0.321 4.442 4.120 0.002 0.000 0.311 142 V C -0.388 175.646 176.094 -0.101 0.000 1.138 142 V CA -1.203 61.031 62.300 -0.110 0.000 1.007 142 V CB 2.117 33.858 31.823 -0.137 0.000 1.045 142 V HN 0.825 nan 8.190 nan 0.000 0.432 143 N N 1.099 119.760 118.700 -0.066 0.000 2.431 143 N HA 0.475 5.216 4.740 0.002 0.000 0.265 143 N C -0.821 174.658 175.510 -0.053 0.000 1.184 143 N CA -0.169 52.858 53.050 -0.039 0.000 0.943 143 N CB 0.767 39.242 38.487 -0.021 0.000 1.080 143 N HN 0.649 nan 8.380 nan 0.000 0.477 144 V N 1.530 121.419 119.914 -0.041 0.000 2.823 144 V HA 0.776 4.897 4.120 0.002 0.000 0.312 144 V C 0.474 176.558 176.094 -0.018 0.000 1.072 144 V CA -0.810 61.472 62.300 -0.030 0.000 0.937 144 V CB 1.955 33.764 31.823 -0.022 0.000 1.013 144 V HN 0.735 nan 8.190 nan 0.000 0.430 145 G N 4.005 112.798 108.800 -0.011 0.000 2.731 145 G HA2 0.763 4.724 3.960 0.002 0.000 0.298 145 G HA3 0.763 4.724 3.960 0.002 0.000 0.298 145 G C -1.101 173.778 174.900 -0.035 0.000 1.424 145 G CA -0.529 44.545 45.100 -0.043 0.000 1.029 145 G HN 0.719 nan 8.290 nan 0.000 0.518 146 M N 0.747 120.292 119.600 -0.091 0.000 3.213 146 M HA 0.617 5.097 4.480 0.002 0.000 0.278 146 M C -2.198 173.988 176.300 -0.190 0.000 1.332 146 M CA -0.868 54.377 55.300 -0.092 0.000 0.810 146 M CB 1.993 34.564 32.600 -0.048 0.000 1.676 146 M HN 0.515 nan 8.290 nan 0.000 0.463 147 D N 0.786 121.095 120.400 -0.152 0.000 2.278 147 D HA 0.420 5.061 4.640 0.002 0.000 0.245 147 D C -1.078 175.160 176.300 -0.103 0.000 1.052 147 D CA -0.221 53.685 54.000 -0.157 0.000 0.834 147 D CB 1.254 42.030 40.800 -0.038 0.000 1.194 147 D HN 0.667 nan 8.370 nan 0.000 0.481 148 Y N 0.381 120.558 120.300 -0.204 0.000 2.220 148 Y HA 0.022 4.573 4.550 0.002 0.000 0.347 148 Y C 1.567 177.420 175.900 -0.078 0.000 1.311 148 Y CA -0.903 57.031 58.100 -0.277 0.000 1.593 148 Y CB 0.888 38.882 38.460 -0.777 0.000 1.419 148 Y HN 0.289 nan 8.280 nan 0.000 0.614 149 K N 2.034 122.507 120.400 0.122 0.000 2.368 149 K HA 0.006 4.327 4.320 0.002 0.000 0.282 149 K C -0.487 176.264 176.600 0.251 0.000 1.035 149 K CA -0.403 55.952 56.287 0.112 0.000 0.973 149 K CB 0.638 33.162 32.500 0.039 0.000 0.957 149 K HN 0.619 nan 8.250 nan 0.000 0.474 150 Q N 2.695 122.620 119.800 0.209 0.000 2.332 150 Q HA 0.105 4.446 4.340 0.002 0.000 0.263 150 Q C -1.193 174.913 176.000 0.177 0.000 0.979 150 Q CA 0.221 56.151 55.803 0.210 0.000 0.885 150 Q CB 0.935 29.767 28.738 0.156 0.000 1.218 150 Q HN 0.718 nan 8.270 nan 0.000 0.405 151 T N 4.393 119.047 114.554 0.166 0.000 3.032 151 T HA 0.319 4.670 4.350 0.002 0.000 0.312 151 T C -1.359 173.425 174.700 0.140 0.000 1.078 151 T CA -0.717 61.473 62.100 0.150 0.000 1.028 151 T CB 1.500 70.466 68.868 0.163 0.000 1.091 151 T HN 0.584 nan 8.240 nan 0.000 0.457 152 Q N 2.303 122.187 119.800 0.139 0.000 2.304 152 Q HA 0.761 5.101 4.340 0.002 0.000 0.270 152 Q C -1.283 174.799 176.000 0.137 0.000 1.035 152 Q CA -1.064 54.840 55.803 0.169 0.000 0.781 152 Q CB 2.767 31.545 28.738 0.067 0.000 1.261 152 Q HN 0.641 nan 8.270 nan 0.000 0.444 153 L N -0.468 120.897 121.223 0.236 0.000 2.622 153 L HA 0.932 5.273 4.340 0.002 0.000 0.258 153 L C -1.799 175.261 176.870 0.317 0.000 0.996 153 L CA -0.670 54.293 54.840 0.204 0.000 0.858 153 L CB 2.267 44.454 42.059 0.213 0.000 1.449 153 L HN 0.759 nan 8.230 nan 0.000 0.411 154 C N 4.038 123.492 119.300 0.255 0.000 3.046 154 C HA 0.870 5.331 4.460 0.002 0.000 0.388 154 C C -1.325 173.834 174.990 0.282 0.000 1.041 154 C CA -0.422 58.798 59.018 0.338 0.000 1.241 154 C CB 1.090 29.090 27.740 0.434 0.000 1.638 154 C HN 1.190 nan 8.230 nan 0.000 0.539 155 M N 5.416 125.192 119.600 0.295 0.000 2.322 155 M HA 0.723 5.204 4.480 0.002 0.000 0.286 155 M C -1.546 174.898 176.300 0.240 0.000 1.111 155 M CA -0.546 54.926 55.300 0.286 0.000 0.941 155 M CB 1.475 34.209 32.600 0.223 0.000 1.671 155 M HN 0.308 nan 8.290 nan 0.000 0.470 156 V N 1.853 121.938 119.914 0.285 0.000 2.713 156 V HA 1.036 5.157 4.120 0.002 0.000 0.307 156 V C 0.496 176.433 176.094 -0.263 0.000 1.052 156 V CA 0.017 62.418 62.300 0.168 0.000 0.967 156 V CB 1.643 33.689 31.823 0.371 0.000 1.019 156 V HN 1.109 nan 8.190 nan 0.000 0.459 157 G N 0.315 108.868 108.800 -0.412 0.000 2.506 157 G HA2 0.386 4.347 3.960 0.002 0.000 0.292 157 G HA3 0.386 4.347 3.960 0.002 0.000 0.292 157 G C -0.254 174.467 174.900 -0.298 0.000 1.425 157 G CA 0.108 44.702 45.100 -0.842 0.000 0.788 157 G HN 1.075 nan 8.290 nan 0.000 0.490 158 C N -0.735 118.487 119.300 -0.130 0.000 2.688 158 C HA 0.791 5.252 4.460 0.002 0.000 0.297 158 C C 0.902 175.951 174.990 0.099 0.000 1.308 158 C CA -0.041 59.051 59.018 0.124 0.000 1.726 158 C CB -1.476 26.448 27.740 0.307 0.000 1.982 158 C HN 1.523 nan 8.230 nan 0.000 0.604 159 A N 1.245 124.062 122.820 -0.005 0.000 2.549 159 A HA 0.866 5.187 4.320 0.002 0.000 0.297 159 A C -2.950 174.561 177.584 -0.121 0.000 1.061 159 A CA -1.157 50.880 52.037 -0.000 0.000 0.690 159 A CB 1.004 20.045 19.000 0.068 0.000 1.287 159 A HN 0.174 nan 8.150 nan 0.000 0.402 160 P HA 0.209 nan 4.420 nan 0.000 0.267 160 P C -2.634 174.573 177.300 -0.156 0.000 1.200 160 P CA -0.555 62.384 63.100 -0.267 0.000 0.772 160 P CB -0.068 31.383 31.700 -0.415 0.000 0.855 161 P HA 0.205 nan 4.420 nan 0.000 0.272 161 P C -0.490 176.718 177.300 -0.154 0.000 1.230 161 P CA 0.052 63.069 63.100 -0.138 0.000 0.788 161 P CB 0.863 32.481 31.700 -0.136 0.000 0.949 162 L N 1.016 122.138 121.223 -0.168 0.000 2.325 162 L HA 0.705 5.045 4.340 0.002 0.000 0.278 162 L C 0.972 177.716 176.870 -0.210 0.000 1.023 162 L CA -0.403 54.343 54.840 -0.157 0.000 0.811 162 L CB 1.860 43.849 42.059 -0.117 0.000 1.249 162 L HN 0.528 nan 8.230 nan 0.000 0.431 163 G N 1.375 110.073 108.800 -0.171 0.000 2.714 163 G HA2 0.736 4.697 3.960 0.002 0.000 0.292 163 G HA3 0.736 4.697 3.960 0.002 0.000 0.292 163 G C -1.631 173.220 174.900 -0.080 0.000 1.308 163 G CA -0.381 44.626 45.100 -0.156 0.000 0.964 163 G HN 0.641 nan 8.290 nan 0.000 0.484 164 E N -0.658 119.529 120.200 -0.021 0.000 2.340 164 E HA 0.645 4.996 4.350 0.002 0.000 0.273 164 E C -1.321 175.297 176.600 0.029 0.000 0.891 164 E CA -1.050 55.305 56.400 -0.075 0.000 0.757 164 E CB 2.453 32.080 29.700 -0.122 0.000 1.231 164 E HN 0.787 nan 8.360 nan 0.000 0.439 165 H N 0.060 119.009 119.070 -0.201 0.000 2.981 165 H HA 0.322 4.879 4.556 0.002 0.000 0.327 165 H C -1.844 173.309 175.328 -0.291 0.000 1.342 165 H CA -1.209 54.751 56.048 -0.147 0.000 1.123 165 H CB 0.467 30.198 29.762 -0.051 0.000 1.851 165 H HN 0.627 nan 8.280 nan 0.000 0.531 166 W N 0.902 122.197 121.300 -0.008 0.000 2.391 166 W HA 0.610 5.272 4.660 0.002 0.000 0.311 166 W C 0.460 176.972 176.519 -0.011 0.000 1.087 166 W CA -0.118 57.184 57.345 -0.072 0.000 1.209 166 W CB 1.965 31.394 29.460 -0.052 0.000 1.273 166 W HN 0.871 nan 8.180 nan 0.000 0.482 167 G N 1.898 110.773 108.800 0.124 0.000 2.685 167 G HA2 0.419 4.380 3.960 0.002 0.000 0.298 167 G HA3 0.419 4.380 3.960 0.002 0.000 0.298 167 G C -1.423 173.539 174.900 0.104 0.000 1.277 167 G CA -1.179 43.993 45.100 0.121 0.000 0.986 167 G HN 0.290 nan 8.290 nan 0.000 0.487 168 K N 0.326 120.773 120.400 0.078 0.000 2.412 168 K HA 0.336 4.657 4.320 0.002 0.000 0.284 168 K C 0.923 177.553 176.600 0.050 0.000 1.046 168 K CA -0.011 56.314 56.287 0.062 0.000 0.999 168 K CB 0.120 32.649 32.500 0.047 0.000 0.941 168 K HN 0.510 nan 8.250 nan 0.000 0.474 169 G N 2.160 110.993 108.800 0.055 0.000 2.516 169 G HA2 0.140 4.101 3.960 0.002 0.000 0.276 169 G HA3 0.140 4.101 3.960 0.002 0.000 0.276 169 G C -0.829 174.088 174.900 0.028 0.000 1.390 169 G CA -0.441 44.684 45.100 0.042 0.000 1.050 169 G HN 0.582 nan 8.290 nan 0.000 0.519 170 T N 0.936 115.503 114.554 0.022 0.000 2.791 170 T HA 0.374 4.725 4.350 0.002 0.000 0.288 170 T C 0.074 174.784 174.700 0.016 0.000 0.999 170 T CA -0.396 61.713 62.100 0.016 0.000 0.952 170 T CB 1.251 70.126 68.868 0.011 0.000 0.938 170 T HN 0.631 nan 8.240 nan 0.000 0.444 171 Q N 2.234 122.042 119.800 0.015 0.000 2.337 171 Q HA 0.434 4.775 4.340 0.002 0.000 0.270 171 Q C 0.380 176.386 176.000 0.010 0.000 1.002 171 Q CA -0.609 55.202 55.803 0.013 0.000 0.888 171 Q CB 0.437 29.182 28.738 0.011 0.000 1.222 171 Q HN 0.641 nan 8.270 nan 0.000 0.400 172 S N 2.074 117.780 115.700 0.010 0.000 2.598 172 S HA 0.159 4.630 4.470 0.002 0.000 0.267 172 S C 0.303 174.907 174.600 0.006 0.000 1.189 172 S CA -0.695 57.510 58.200 0.008 0.000 1.010 172 S CB 0.480 63.685 63.200 0.008 0.000 1.084 172 S HN 0.616 nan 8.310 nan 0.000 0.541 173 S N 1.448 117.151 115.700 0.005 0.000 3.864 173 S HA 0.189 4.660 4.470 0.002 0.000 0.202 173 S C 0.123 174.726 174.600 0.004 0.000 1.402 173 S CA -0.336 57.866 58.200 0.004 0.000 1.072 173 S CB -1.659 61.543 63.200 0.004 0.000 1.383 173 S HN 0.580 nan 8.310 nan 0.000 0.458 174 N N 0.313 119.016 118.700 0.005 0.000 2.518 174 N HA 0.250 4.990 4.740 0.002 0.000 0.284 174 N C -0.506 175.006 175.510 0.004 0.000 1.230 174 N CA -0.752 52.301 53.050 0.004 0.000 0.941 174 N CB 0.804 39.294 38.487 0.005 0.000 1.219 174 N HN 0.076 nan 8.380 nan 0.000 0.560 175 T N 0.974 115.530 114.554 0.003 0.000 2.723 175 T HA -0.140 4.211 4.350 0.002 0.000 0.260 175 T C 0.407 175.109 174.700 0.002 0.000 1.019 175 T CA 0.548 62.650 62.100 0.002 0.000 1.155 175 T CB -0.001 68.868 68.868 0.002 0.000 1.024 175 T HN 0.405 nan 8.240 nan 0.000 0.491 176 S N 2.834 118.535 115.700 0.002 0.000 2.737 176 S HA 0.035 4.505 4.470 0.002 0.000 0.315 176 S C 0.906 175.507 174.600 0.002 0.000 1.236 176 S CA -0.794 57.407 58.200 0.002 0.000 1.093 176 S CB -0.334 62.866 63.200 0.001 0.000 0.832 176 S HN 0.741 nan 8.310 nan 0.000 0.507 177 V N 5.792 125.707 119.914 0.003 0.000 2.399 177 V HA 0.183 4.304 4.120 0.002 0.000 0.245 177 V C 0.556 176.651 176.094 0.001 0.000 1.089 177 V CA -0.635 61.667 62.300 0.003 0.000 1.196 177 V CB -0.640 31.186 31.823 0.005 0.000 1.221 177 V HN 0.759 nan 8.190 nan 0.000 0.482 178 Q N 3.656 123.456 119.800 -0.000 0.000 2.368 178 Q HA -0.012 4.329 4.340 0.002 0.000 0.331 178 Q C 0.421 176.420 176.000 -0.002 0.000 1.086 178 Q CA 0.729 56.531 55.803 -0.001 0.000 1.031 178 Q CB -0.104 28.633 28.738 -0.003 0.000 1.125 178 Q HN 0.914 nan 8.270 nan 0.000 0.389 179 N N 0.509 119.208 118.700 -0.002 0.000 2.294 179 N HA 0.048 4.788 4.740 0.002 0.000 0.263 179 N C 0.934 176.442 175.510 -0.004 0.000 1.281 179 N CA 0.735 53.784 53.050 -0.002 0.000 0.846 179 N CB 0.189 38.674 38.487 -0.003 0.000 1.061 179 N HN 0.821 nan 8.380 nan 0.000 0.478 180 G N 1.508 110.306 108.800 -0.003 0.000 2.213 180 G HA2 -0.223 3.738 3.960 0.002 0.000 0.226 180 G HA3 -0.223 3.738 3.960 0.002 0.000 0.226 180 G C -0.234 174.664 174.900 -0.004 0.000 0.992 180 G CA -0.449 44.648 45.100 -0.005 0.000 0.632 180 G HN 0.575 nan 8.290 nan 0.000 0.511 181 D N 0.310 120.709 120.400 -0.002 0.000 2.382 181 D HA 0.302 4.943 4.640 0.002 0.000 0.240 181 D C 1.146 177.446 176.300 -0.001 0.000 1.146 181 D CA 0.245 54.243 54.000 -0.002 0.000 0.897 181 D CB 1.187 41.986 40.800 -0.001 0.000 1.197 181 D HN 0.373 nan 8.370 nan 0.000 0.432 182 C N 4.330 123.629 119.300 -0.003 0.000 2.633 182 C HA 0.158 4.619 4.460 0.002 0.000 0.415 182 C C -1.577 173.415 174.990 0.003 0.000 1.393 182 C CA -1.284 57.733 59.018 -0.002 0.000 1.700 182 C CB -0.723 27.012 27.740 -0.008 0.000 2.541 182 C HN 0.428 nan 8.230 nan 0.000 0.603 183 P HA 0.265 nan 4.420 nan 0.000 0.270 183 P C -2.725 174.585 177.300 0.018 0.000 1.223 183 P CA -0.836 62.273 63.100 0.016 0.000 0.785 183 P CB 0.095 31.809 31.700 0.023 0.000 0.923 184 P HA 0.207 nan 4.420 nan 0.000 0.287 184 P C -0.412 176.928 177.300 0.067 0.000 1.281 184 P CA -0.295 62.827 63.100 0.037 0.000 0.781 184 P CB 0.746 32.467 31.700 0.035 0.000 0.903 185 L N 3.035 124.308 121.223 0.083 0.000 2.349 185 L HA 0.350 4.691 4.340 0.002 0.000 0.275 185 L C 0.843 177.896 176.870 0.306 0.000 1.115 185 L CA 0.381 55.337 54.840 0.192 0.000 0.820 185 L CB 0.242 42.349 42.059 0.080 0.000 1.135 185 L HN 0.596 nan 8.230 nan 0.000 0.445 186 E N 2.691 123.094 120.200 0.338 0.000 2.275 186 E HA 0.265 4.615 4.350 0.002 0.000 0.270 186 E C -1.497 175.022 176.600 -0.134 0.000 0.882 186 E CA -0.889 55.593 56.400 0.137 0.000 0.758 186 E CB 2.299 32.015 29.700 0.027 0.000 1.195 186 E HN 0.354 nan 8.360 nan 0.000 0.419 187 L N 5.805 126.752 121.223 -0.461 0.000 2.363 187 L HA 0.320 4.661 4.340 0.002 0.000 0.286 187 L C -1.223 175.320 176.870 -0.546 0.000 1.106 187 L CA -0.028 54.267 54.840 -0.908 0.000 0.859 187 L CB 0.141 41.652 42.059 -0.913 0.000 1.223 187 L HN 0.495 nan 8.230 nan 0.000 0.446 188 I N 4.241 124.442 120.570 -0.615 0.000 2.365 188 I HA 0.319 4.490 4.170 0.002 0.000 0.291 188 I C 0.575 176.428 176.117 -0.440 0.000 1.004 188 I CA 0.272 61.275 61.300 -0.496 0.000 1.311 188 I CB 1.492 39.144 38.000 -0.580 0.000 1.401 188 I HN 0.524 nan 8.210 nan 0.000 0.491 189 T N 5.379 119.786 114.554 -0.244 0.000 2.829 189 T HA 0.737 5.087 4.350 0.002 0.000 0.282 189 T C -0.173 174.477 174.700 -0.083 0.000 0.990 189 T CA -0.587 61.419 62.100 -0.156 0.000 1.028 189 T CB 1.088 69.885 68.868 -0.120 0.000 0.951 189 T HN 0.753 nan 8.240 nan 0.000 0.460 190 S N 0.836 116.506 115.700 -0.051 0.000 2.643 190 S HA 0.610 5.081 4.470 0.002 0.000 0.270 190 S C -1.178 173.389 174.600 -0.055 0.000 1.166 190 S CA -0.900 57.286 58.200 -0.022 0.000 0.815 190 S CB 0.844 64.065 63.200 0.035 0.000 1.139 190 S HN 0.382 nan 8.310 nan 0.000 0.472 191 V N 2.083 121.962 119.914 -0.058 0.000 2.368 191 V HA 0.336 4.457 4.120 0.002 0.000 0.266 191 V C 0.028 176.037 176.094 -0.142 0.000 1.045 191 V CA -0.533 61.710 62.300 -0.095 0.000 0.899 191 V CB 0.327 32.098 31.823 -0.086 0.000 1.006 191 V HN 0.735 nan 8.190 nan 0.000 0.470 192 I N 5.936 126.389 120.570 -0.195 0.000 2.671 192 I HA 0.038 4.209 4.170 0.002 0.000 0.285 192 I C 0.710 176.696 176.117 -0.218 0.000 1.148 192 I CA 0.566 61.680 61.300 -0.310 0.000 1.386 192 I CB 0.008 37.699 38.000 -0.515 0.000 1.406 192 I HN 0.666 nan 8.210 nan 0.000 0.540 193 Q N 4.221 123.880 119.800 -0.234 0.000 2.204 193 Q HA 0.246 4.587 4.340 0.002 0.000 0.254 193 Q C -0.503 175.412 176.000 -0.143 0.000 0.981 193 Q CA -0.949 54.706 55.803 -0.246 0.000 0.897 193 Q CB 1.496 30.019 28.738 -0.358 0.000 1.273 193 Q HN 0.494 nan 8.270 nan 0.000 0.464 194 D N -0.569 119.762 120.400 -0.114 0.000 2.455 194 D HA 0.197 4.838 4.640 0.002 0.000 0.241 194 D C 0.712 176.998 176.300 -0.023 0.000 1.138 194 D CA 1.854 55.834 54.000 -0.034 0.000 0.877 194 D CB 0.241 41.028 40.800 -0.022 0.000 1.187 194 D HN 0.674 nan 8.370 nan 0.000 0.451 195 G N 2.643 111.477 108.800 0.056 0.000 2.157 195 G HA2 -0.237 3.724 3.960 0.002 0.000 0.248 195 G HA3 -0.237 3.724 3.960 0.002 0.000 0.248 195 G C 0.091 175.051 174.900 0.099 0.000 0.979 195 G CA 0.099 45.240 45.100 0.070 0.000 0.650 195 G HN 0.621 nan 8.290 nan 0.000 0.529 196 D N 0.231 120.708 120.400 0.129 0.000 2.358 196 D HA 0.596 5.237 4.640 0.002 0.000 0.244 196 D C 1.061 177.551 176.300 0.317 0.000 1.163 196 D CA -0.046 54.042 54.000 0.146 0.000 0.945 196 D CB 0.370 41.175 40.800 0.009 0.000 1.152 196 D HN 0.008 nan 8.370 nan 0.000 0.451 197 M N 0.918 120.684 119.600 0.276 0.000 2.264 197 M HA 0.290 4.771 4.480 0.002 0.000 0.352 197 M C -0.405 176.110 176.300 0.360 0.000 1.173 197 M CA -0.820 54.654 55.300 0.288 0.000 1.075 197 M CB 1.345 34.075 32.600 0.215 0.000 1.621 197 M HN 0.013 nan 8.290 nan 0.000 0.457 198 V N 2.083 122.131 119.914 0.223 0.000 2.785 198 V HA 0.068 4.189 4.120 0.002 0.000 0.300 198 V C 0.145 176.349 176.094 0.182 0.000 1.062 198 V CA -0.703 61.684 62.300 0.146 0.000 1.029 198 V CB 1.604 33.396 31.823 -0.051 0.000 1.024 198 V HN 0.907 nan 8.190 nan 0.000 0.477 199 D N 2.145 122.679 120.400 0.224 0.000 2.493 199 D HA 0.005 4.646 4.640 0.002 0.000 0.240 199 D C 0.933 177.264 176.300 0.051 0.000 1.142 199 D CA 0.745 54.847 54.000 0.170 0.000 0.872 199 D CB 1.183 42.087 40.800 0.174 0.000 1.173 199 D HN 0.734 nan 8.370 nan 0.000 0.467 200 T N 0.146 114.648 114.554 -0.086 0.000 3.044 200 T HA 0.437 4.788 4.350 0.002 0.000 0.260 200 T C 1.333 175.860 174.700 -0.290 0.000 1.019 200 T CA 0.223 62.102 62.100 -0.368 0.000 0.921 200 T CB 0.328 68.421 68.868 -1.292 0.000 1.053 200 T HN 0.842 nan 8.240 nan 0.000 0.533 201 G N 0.843 109.537 108.800 -0.177 0.000 2.485 201 G HA2 -0.078 3.882 3.960 0.002 0.000 0.181 201 G HA3 -0.078 3.882 3.960 0.002 0.000 0.181 201 G C 0.214 174.869 174.900 -0.408 0.000 0.999 201 G CA -0.291 44.627 45.100 -0.303 0.000 0.721 201 G HN 0.439 nan 8.290 nan 0.000 0.486 202 F N 2.234 122.188 119.950 0.007 0.000 2.639 202 F HA 0.521 5.048 4.527 0.000 0.000 0.300 202 F C 1.571 177.523 175.800 0.254 0.000 1.109 202 F CA 0.601 58.676 58.000 0.125 0.000 1.335 202 F CB 0.811 39.861 39.000 0.083 0.000 1.014 202 F HN 0.714 nan 8.300 nan 0.000 0.537 203 G N 0.925 109.880 108.800 0.259 0.000 2.795 203 G HA2 0.086 4.047 3.960 0.002 0.000 0.664 203 G HA3 0.086 4.047 3.960 0.002 0.000 0.664 203 G C -0.511 174.523 174.900 0.224 0.000 1.381 203 G CA -0.717 44.501 45.100 0.196 0.000 0.853 203 G HN 0.623 nan 8.290 nan 0.000 0.545 204 A N 0.746 123.677 122.820 0.186 0.000 2.478 204 A HA 0.782 5.103 4.320 0.002 0.000 0.327 204 A C 0.519 178.207 177.584 0.174 0.000 1.431 204 A CA 0.883 53.038 52.037 0.197 0.000 1.014 204 A CB -0.603 18.542 19.000 0.241 0.000 1.143 204 A HN 1.908 nan 8.150 nan 0.000 0.532 205 M N 0.237 119.769 119.600 -0.113 0.000 2.683 205 M HA 0.427 4.908 4.480 0.002 0.000 0.274 205 M C -0.729 175.308 176.300 -0.439 0.000 1.272 205 M CA -0.719 54.468 55.300 -0.189 0.000 0.833 205 M CB 1.763 34.190 32.600 -0.290 0.000 1.708 205 M HN 0.373 nan 8.290 nan 0.000 0.463 206 N N 0.179 118.765 118.700 -0.190 0.000 2.868 206 N HA 0.337 5.078 4.740 0.002 0.000 0.252 206 N C -0.383 175.053 175.510 -0.123 0.000 1.130 206 N CA -0.414 52.558 53.050 -0.131 0.000 1.026 206 N CB 0.167 38.673 38.487 0.031 0.000 1.335 206 N HN 0.590 nan 8.380 nan 0.000 0.516 207 F N 1.853 121.838 119.950 0.059 0.000 2.154 207 F HA -0.245 4.283 4.527 0.002 0.000 0.301 207 F C 2.538 178.355 175.800 0.029 0.000 1.087 207 F CA 1.112 59.134 58.000 0.037 0.000 1.274 207 F CB -0.276 38.730 39.000 0.009 0.000 1.009 207 F HN 0.536 nan 8.300 nan 0.000 0.485 208 A N -0.085 122.852 122.820 0.194 0.000 1.917 208 A HA -0.216 4.104 4.320 0.002 0.000 0.219 208 A C 1.926 179.560 177.584 0.084 0.000 1.182 208 A CA 2.302 54.409 52.037 0.117 0.000 0.633 208 A CB -0.645 18.405 19.000 0.082 0.000 0.819 208 A HN 0.342 nan 8.150 nan 0.000 0.448 209 D N -0.932 119.510 120.400 0.070 0.000 2.301 209 D HA 0.044 4.685 4.640 0.002 0.000 0.206 209 D C 1.423 177.755 176.300 0.054 0.000 0.979 209 D CA 0.400 54.433 54.000 0.055 0.000 0.874 209 D CB 0.076 40.906 40.800 0.050 0.000 0.968 209 D HN 0.258 nan 8.370 nan 0.000 0.510 210 L N 0.420 121.678 121.223 0.058 0.000 2.529 210 L HA 0.158 4.499 4.340 0.002 0.000 0.223 210 L C 0.294 177.209 176.870 0.076 0.000 1.113 210 L CA 0.866 55.739 54.840 0.055 0.000 0.861 210 L CB -0.229 41.849 42.059 0.032 0.000 1.012 210 L HN -0.075 nan 8.230 nan 0.000 0.461 211 Q N -0.623 119.239 119.800 0.104 0.000 2.674 211 Q HA 0.209 4.550 4.340 0.002 0.000 0.249 211 Q C 0.792 176.832 176.000 0.068 0.000 1.011 211 Q CA -0.173 55.689 55.803 0.098 0.000 0.734 211 Q CB 1.097 29.926 28.738 0.153 0.000 1.201 211 Q HN 0.064 nan 8.270 nan 0.000 0.498 212 T N 0.873 115.452 114.554 0.043 0.000 2.759 212 T HA -0.193 4.158 4.350 0.002 0.000 0.269 212 T C 1.490 176.202 174.700 0.019 0.000 1.042 212 T CA 2.117 64.234 62.100 0.029 0.000 1.140 212 T CB -0.145 68.733 68.868 0.017 0.000 0.864 212 T HN 0.657 nan 8.240 nan 0.000 0.455 213 N N 1.407 120.113 118.700 0.010 0.000 2.573 213 N HA -0.089 4.652 4.740 0.002 0.000 0.187 213 N C 0.486 175.997 175.510 0.002 0.000 1.107 213 N CA 0.519 53.566 53.050 -0.005 0.000 0.918 213 N CB -0.627 37.844 38.487 -0.026 0.000 0.966 213 N HN 0.359 nan 8.380 nan 0.000 0.448 214 K N -1.719 118.695 120.400 0.024 0.000 3.048 214 K HA -0.174 4.147 4.320 0.002 0.000 0.274 214 K C -0.526 176.117 176.600 0.071 0.000 1.098 214 K CA 1.033 57.349 56.287 0.050 0.000 0.807 214 K CB -1.949 30.583 32.500 0.052 0.000 1.217 214 K HN 0.364 nan 8.250 nan 0.000 0.477 215 S N -0.543 115.140 115.700 -0.029 0.000 3.082 215 S HA 0.098 4.569 4.470 0.002 0.000 0.253 215 S C -0.069 174.390 174.600 -0.234 0.000 0.961 215 S CA -0.531 57.550 58.200 -0.198 0.000 1.129 215 S CB 0.664 63.698 63.200 -0.277 0.000 1.083 215 S HN 0.175 nan 8.310 nan 0.000 0.605 216 D N 1.931 122.247 120.400 -0.140 0.000 2.354 216 D HA 0.152 4.793 4.640 0.002 0.000 0.209 216 D C 0.638 176.761 176.300 -0.295 0.000 1.015 216 D CA 0.626 54.535 54.000 -0.153 0.000 0.867 216 D CB 0.919 41.681 40.800 -0.063 0.000 0.933 216 D HN 0.442 nan 8.370 nan 0.000 0.520 217 V N -4.066 115.635 119.914 -0.353 0.000 3.178 217 V HA 0.558 4.679 4.120 0.002 0.000 0.302 217 V C -2.920 173.003 176.094 -0.284 0.000 1.262 217 V CA -2.553 59.380 62.300 -0.612 0.000 1.030 217 V CB 1.781 32.927 31.823 -1.129 0.000 1.074 217 V HN -0.352 nan 8.190 nan 0.000 0.438 218 P HA 0.014 nan 4.420 nan 0.000 0.269 218 P C 1.001 178.197 177.300 -0.172 0.000 1.185 218 P CA 0.096 63.112 63.100 -0.140 0.000 0.769 218 P CB 0.312 31.962 31.700 -0.083 0.000 0.809 219 L N 2.499 123.545 121.223 -0.293 0.000 2.043 219 L HA -0.192 4.149 4.340 0.002 0.000 0.212 219 L C 1.753 178.601 176.870 -0.036 0.000 1.075 219 L CA 2.267 56.971 54.840 -0.227 0.000 0.752 219 L CB -1.801 40.125 42.059 -0.221 0.000 0.891 219 L HN 0.513 nan 8.230 nan 0.000 0.432 220 D N -0.453 119.942 120.400 -0.007 0.000 2.384 220 D HA -0.178 4.463 4.640 0.002 0.000 0.222 220 D C 1.609 177.982 176.300 0.121 0.000 0.976 220 D CA 1.015 55.106 54.000 0.153 0.000 0.915 220 D CB -0.325 40.644 40.800 0.281 0.000 0.896 220 D HN 0.647 nan 8.370 nan 0.000 0.523 221 I N -3.217 117.367 120.570 0.022 0.000 4.779 221 I HA 0.210 4.381 4.170 0.002 0.000 0.339 221 I C 1.609 177.695 176.117 -0.052 0.000 1.293 221 I CA -0.363 60.938 61.300 0.001 0.000 1.324 221 I CB 0.015 37.960 38.000 -0.093 0.000 1.424 221 I HN 0.051 nan 8.210 nan 0.000 0.489 222 C N 1.130 120.363 119.300 -0.112 0.000 2.466 222 C HA 0.343 4.804 4.460 0.002 0.000 0.283 222 C C 1.872 176.902 174.990 0.066 0.000 1.472 222 C CA 0.592 59.569 59.018 -0.068 0.000 1.765 222 C CB -1.928 25.785 27.740 -0.045 0.000 1.724 222 C HN 0.668 nan 8.230 nan 0.000 0.560 223 G N -0.096 108.751 108.800 0.079 0.000 3.839 223 G HA2 0.461 4.422 3.960 0.002 0.000 0.286 223 G HA3 0.461 4.422 3.960 0.002 0.000 0.286 223 G C 0.279 175.236 174.900 0.094 0.000 1.005 223 G CA 0.815 45.965 45.100 0.083 0.000 0.824 223 G HN 0.709 nan 8.290 nan 0.000 0.489 224 T N -3.030 111.605 114.554 0.135 0.000 2.572 224 T HA 0.670 5.021 4.350 0.002 0.000 0.274 224 T C -1.035 173.744 174.700 0.130 0.000 0.949 224 T CA -0.640 61.524 62.100 0.107 0.000 1.126 224 T CB 2.024 70.950 68.868 0.097 0.000 1.478 224 T HN 0.069 nan 8.240 nan 0.000 0.492 225 V N -0.003 119.937 119.914 0.044 0.000 2.715 225 V HA 0.572 4.692 4.120 0.002 0.000 0.310 225 V C -0.520 175.592 176.094 0.031 0.000 1.054 225 V CA -0.833 61.433 62.300 -0.057 0.000 0.928 225 V CB 1.670 33.288 31.823 -0.342 0.000 1.007 225 V HN 1.150 nan 8.190 nan 0.000 0.437 226 C N 4.468 123.808 119.300 0.067 0.000 2.281 226 C HA 0.539 5.000 4.460 0.002 0.000 0.323 226 C C 0.346 175.426 174.990 0.150 0.000 1.270 226 C CA -0.979 58.151 59.018 0.186 0.000 1.559 226 C CB 0.012 27.946 27.740 0.324 0.000 2.239 226 C HN 0.859 nan 8.230 nan 0.000 0.488 227 K N 2.126 122.647 120.400 0.201 0.000 2.166 227 K HA 0.558 4.879 4.320 0.002 0.000 0.245 227 K C -1.321 175.497 176.600 0.365 0.000 0.967 227 K CA -0.554 55.856 56.287 0.207 0.000 0.863 227 K CB 1.844 34.364 32.500 0.034 0.000 1.107 227 K HN 0.603 nan 8.250 nan 0.000 0.436 228 Y N 1.488 121.864 120.300 0.127 0.000 2.391 228 Y HA 0.304 4.855 4.550 0.002 0.000 0.341 228 Y C -2.645 173.246 175.900 -0.015 0.000 0.965 228 Y CA -2.637 55.538 58.100 0.125 0.000 1.067 228 Y CB 1.662 40.197 38.460 0.125 0.000 1.199 228 Y HN 0.405 nan 8.280 nan 0.000 0.450 229 P HA -0.065 nan 4.420 nan 0.000 0.261 229 P C -0.620 176.228 177.300 -0.753 0.000 1.173 229 P CA 0.601 63.202 63.100 -0.832 0.000 0.760 229 P CB 0.482 31.328 31.700 -1.424 0.000 0.783 230 D N 2.795 122.920 120.400 -0.458 0.000 2.896 230 D HA 0.046 4.686 4.640 0.002 0.000 0.240 230 D C 0.712 176.876 176.300 -0.227 0.000 1.193 230 D CA -0.206 53.651 54.000 -0.237 0.000 0.983 230 D CB -0.553 40.158 40.800 -0.148 0.000 1.074 230 D HN 0.292 nan 8.370 nan 0.000 0.496 231 Y N 0.561 120.745 120.300 -0.194 0.000 2.040 231 Y HA -0.291 4.259 4.550 0.001 0.000 0.275 231 Y C 2.383 178.214 175.900 -0.114 0.000 1.171 231 Y CA 1.112 59.077 58.100 -0.224 0.000 1.123 231 Y CB -0.317 37.954 38.460 -0.314 0.000 0.963 231 Y HN 0.225 nan 8.280 nan 0.000 0.493 232 L N -0.187 121.107 121.223 0.117 0.000 2.081 232 L HA -0.323 4.018 4.340 0.002 0.000 0.212 232 L C 2.614 179.509 176.870 0.042 0.000 1.080 232 L CA 2.041 56.925 54.840 0.075 0.000 0.754 232 L CB -0.662 41.441 42.059 0.073 0.000 0.893 232 L HN 0.356 nan 8.230 nan 0.000 0.433 233 Q N 0.031 119.839 119.800 0.013 0.000 2.083 233 Q HA -0.175 4.166 4.340 0.002 0.000 0.198 233 Q C 2.302 178.307 176.000 0.008 0.000 0.969 233 Q CA 1.371 57.174 55.803 0.001 0.000 0.838 233 Q CB -0.054 28.668 28.738 -0.027 0.000 0.900 233 Q HN 0.428 nan 8.270 nan 0.000 0.436 234 M N 0.020 119.615 119.600 -0.008 0.000 2.132 234 M HA -0.076 4.405 4.480 0.002 0.000 0.263 234 M C 2.352 178.685 176.300 0.054 0.000 1.065 234 M CA 1.370 56.674 55.300 0.008 0.000 1.122 234 M CB -0.371 32.208 32.600 -0.036 0.000 1.365 234 M HN 0.412 nan 8.290 nan 0.000 0.411 235 A N 0.452 123.311 122.820 0.065 0.000 2.024 235 A HA -0.037 4.284 4.320 0.002 0.000 0.220 235 A C 2.165 179.799 177.584 0.084 0.000 1.164 235 A CA 1.873 53.967 52.037 0.094 0.000 0.643 235 A CB -0.714 18.346 19.000 0.099 0.000 0.806 235 A HN 0.528 nan 8.150 nan 0.000 0.451 236 A N -0.757 122.103 122.820 0.066 0.000 2.275 236 A HA 0.248 4.569 4.320 0.002 0.000 0.212 236 A C 0.382 178.004 177.584 0.063 0.000 1.201 236 A CA 0.145 52.217 52.037 0.059 0.000 0.843 236 A CB -0.498 18.529 19.000 0.044 0.000 0.873 236 A HN 0.428 nan 8.150 nan 0.000 0.492 237 D N 1.432 121.879 120.400 0.080 0.000 2.520 237 D HA 0.063 4.704 4.640 0.002 0.000 0.243 237 D C -0.648 175.717 176.300 0.109 0.000 1.160 237 D CA -0.726 53.335 54.000 0.101 0.000 0.877 237 D CB 1.045 41.923 40.800 0.131 0.000 1.150 237 D HN 0.180 nan 8.370 nan 0.000 0.494 238 P HA -0.225 nan 4.420 nan 0.000 0.216 238 P C 0.658 177.925 177.300 -0.055 0.000 1.153 238 P CA 1.609 64.675 63.100 -0.056 0.000 0.858 238 P CB 0.058 31.637 31.700 -0.202 0.000 0.789 239 Y N -0.983 119.425 120.300 0.181 0.000 2.441 239 Y HA 0.355 4.906 4.550 0.001 0.000 0.288 239 Y C 1.839 177.920 175.900 0.302 0.000 1.118 239 Y CA 0.785 59.037 58.100 0.253 0.000 1.215 239 Y CB -0.394 38.175 38.460 0.181 0.000 1.118 239 Y HN 0.039 nan 8.280 nan 0.000 0.547 240 G N 0.743 109.775 108.800 0.387 0.000 2.255 240 G HA2 -0.208 3.753 3.960 0.002 0.000 0.239 240 G HA3 -0.208 3.753 3.960 0.002 0.000 0.239 240 G C -0.001 175.106 174.900 0.344 0.000 1.083 240 G CA 0.347 45.641 45.100 0.323 0.000 0.826 240 G HN 0.331 nan 8.290 nan 0.000 0.493 241 D N -0.522 120.051 120.400 0.288 0.000 2.346 241 D HA 0.056 4.697 4.640 0.002 0.000 0.206 241 D C 2.465 178.788 176.300 0.039 0.000 1.001 241 D CA -0.007 54.136 54.000 0.239 0.000 0.871 241 D CB 0.087 41.037 40.800 0.248 0.000 0.943 241 D HN 0.316 nan 8.370 nan 0.000 0.518 242 R N 0.613 121.137 120.500 0.041 0.000 2.073 242 R HA 0.006 4.346 4.340 0.002 0.000 0.234 242 R C 1.136 177.359 176.300 -0.128 0.000 1.134 242 R CA 0.669 56.748 56.100 -0.033 0.000 0.952 242 R CB -0.462 29.837 30.300 -0.001 0.000 0.850 242 R HN 0.285 nan 8.270 nan 0.000 0.433 243 L N -2.748 118.419 121.223 -0.093 0.000 2.614 243 L HA 0.373 4.714 4.340 0.002 0.000 0.264 243 L C -0.740 176.188 176.870 0.095 0.000 0.940 243 L CA -0.826 53.950 54.840 -0.106 0.000 0.903 243 L CB 1.464 43.544 42.059 0.034 0.000 1.306 243 L HN -0.067 nan 8.230 nan 0.000 0.410 244 F N 2.037 122.139 119.950 0.254 0.000 2.668 244 F HA 0.670 5.198 4.527 0.002 0.000 0.301 244 F C -0.451 175.555 175.800 0.344 0.000 1.106 244 F CA -1.357 56.796 58.000 0.255 0.000 1.289 244 F CB -0.166 38.961 39.000 0.212 0.000 1.006 244 F HN 0.388 nan 8.300 nan 0.000 0.535 245 F N 1.309 121.474 119.950 0.358 0.000 2.725 245 F HA 0.537 5.065 4.527 0.002 0.000 0.311 245 F C -2.073 173.863 175.800 0.227 0.000 1.121 245 F CA -1.759 56.370 58.000 0.216 0.000 0.978 245 F CB 1.260 40.406 39.000 0.243 0.000 1.274 245 F HN 0.073 nan 8.300 nan 0.000 0.440 246 Y N 4.532 124.518 120.300 -0.524 0.000 2.457 246 Y HA 0.679 5.230 4.550 0.001 0.000 0.322 246 Y C -2.626 172.978 175.900 -0.494 0.000 1.218 246 Y CA -1.878 56.033 58.100 -0.314 0.000 1.116 246 Y CB 0.638 39.093 38.460 -0.009 0.000 1.335 246 Y HN 0.619 nan 8.280 nan 0.000 0.452 247 L N 5.668 126.758 121.223 -0.223 0.000 2.376 247 L HA 0.740 5.081 4.340 0.002 0.000 0.275 247 L C -0.751 176.112 176.870 -0.011 0.000 0.987 247 L CA -1.027 53.642 54.840 -0.284 0.000 0.828 247 L CB 2.213 43.995 42.059 -0.462 0.000 1.249 247 L HN 0.875 nan 8.230 nan 0.000 0.409 248 R N 1.867 122.391 120.500 0.041 0.000 2.670 248 R HA 0.798 5.139 4.340 0.002 0.000 0.289 248 R C -1.136 175.181 176.300 0.027 0.000 0.965 248 R CA -1.034 55.117 56.100 0.085 0.000 0.899 248 R CB 2.349 32.716 30.300 0.112 0.000 1.173 248 R HN 0.387 nan 8.270 nan 0.000 0.456 249 K N 1.965 122.395 120.400 0.050 0.000 2.731 249 K HA 0.126 4.447 4.320 0.002 0.000 0.257 249 K C -1.623 175.025 176.600 0.081 0.000 1.032 249 K CA -0.404 55.906 56.287 0.039 0.000 0.983 249 K CB 1.485 33.984 32.500 -0.001 0.000 1.248 249 K HN 0.857 nan 8.250 nan 0.000 0.484 250 E N 3.537 123.796 120.200 0.097 0.000 2.266 250 E HA 0.358 4.709 4.350 0.002 0.000 0.268 250 E C -1.134 175.523 176.600 0.096 0.000 0.879 250 E CA -1.024 55.447 56.400 0.117 0.000 0.762 250 E CB 2.284 32.079 29.700 0.159 0.000 1.199 250 E HN 0.470 nan 8.360 nan 0.000 0.422 251 Q N 3.172 123.032 119.800 0.101 0.000 2.456 251 Q HA 0.696 5.037 4.340 0.002 0.000 0.284 251 Q C -1.046 175.019 176.000 0.108 0.000 1.061 251 Q CA -1.127 54.734 55.803 0.097 0.000 0.799 251 Q CB 2.848 31.642 28.738 0.094 0.000 1.445 251 Q HN 0.681 nan 8.270 nan 0.000 0.411 252 M N 1.886 121.558 119.600 0.120 0.000 2.724 252 M HA 0.533 5.014 4.480 0.002 0.000 0.280 252 M C -2.216 174.190 176.300 0.176 0.000 1.090 252 M CA -0.581 54.784 55.300 0.109 0.000 0.838 252 M CB 2.028 34.648 32.600 0.034 0.000 1.729 252 M HN 0.906 nan 8.290 nan 0.000 0.530 253 F N 1.265 121.211 119.950 -0.007 0.000 2.664 253 F HA 0.964 5.491 4.527 0.000 0.000 0.317 253 F C -1.174 174.603 175.800 -0.039 0.000 1.108 253 F CA -0.743 57.242 58.000 -0.025 0.000 0.957 253 F CB 1.266 40.247 39.000 -0.032 0.000 1.365 253 F HN 0.670 nan 8.300 nan 0.000 0.475 254 A N 2.479 125.328 122.820 0.048 0.000 2.343 254 A HA 0.514 4.835 4.320 0.002 0.000 0.305 254 A C 0.918 178.320 177.584 -0.303 0.000 1.308 254 A CA -0.456 51.490 52.037 -0.152 0.000 0.949 254 A CB 0.437 19.358 19.000 -0.132 0.000 1.148 254 A HN 0.916 nan 8.150 nan 0.000 0.545 255 R N 1.829 121.987 120.500 -0.570 0.000 2.051 255 R HA 0.076 4.417 4.340 0.002 0.000 0.225 255 R C -0.014 175.816 176.300 -0.784 0.000 1.155 255 R CA 1.672 57.454 56.100 -0.530 0.000 0.945 255 R CB -0.236 29.776 30.300 -0.480 0.000 0.840 255 R HN 0.859 nan 8.270 nan 0.000 0.432 256 H N -2.610 116.066 119.070 -0.656 0.000 2.834 256 H HA 0.425 4.982 4.556 0.002 0.000 0.369 256 H C -1.292 173.388 175.328 -1.081 0.000 1.174 256 H CA -0.712 54.893 56.048 -0.738 0.000 1.165 256 H CB 1.605 31.003 29.762 -0.607 0.000 1.820 256 H HN -0.038 nan 8.280 nan 0.000 0.558 257 F N 1.841 121.703 119.950 -0.147 0.000 2.449 257 F HA 0.405 4.932 4.527 -0.000 0.000 0.342 257 F C -0.611 175.304 175.800 0.192 0.000 1.127 257 F CA -0.487 57.477 58.000 -0.060 0.000 0.975 257 F CB 0.887 39.893 39.000 0.009 0.000 1.146 257 F HN 0.279 nan 8.300 nan 0.000 0.444 258 F N 1.155 121.288 119.950 0.304 0.000 2.572 258 F HA 0.438 4.966 4.527 0.001 0.000 0.342 258 F C -0.139 175.839 175.800 0.297 0.000 1.064 258 F CA -1.215 56.924 58.000 0.232 0.000 1.008 258 F CB 2.010 41.102 39.000 0.154 0.000 1.303 258 F HN 0.388 nan 8.300 nan 0.000 0.492 259 N N 0.558 119.521 118.700 0.438 0.000 2.352 259 N HA 0.274 5.015 4.740 0.002 0.000 0.291 259 N C -1.169 174.472 175.510 0.219 0.000 1.040 259 N CA -0.800 52.439 53.050 0.315 0.000 0.864 259 N CB 1.366 40.034 38.487 0.302 0.000 1.440 259 N HN 0.466 nan 8.380 nan 0.000 0.483 260 R N 1.216 121.797 120.500 0.134 0.000 2.577 260 R HA 0.495 4.836 4.340 0.002 0.000 0.269 260 R C -0.361 175.947 176.300 0.013 0.000 1.084 260 R CA -0.393 55.751 56.100 0.073 0.000 1.163 260 R CB 0.973 31.296 30.300 0.038 0.000 1.100 260 R HN 0.554 nan 8.270 nan 0.000 0.547 261 A N -0.170 122.625 122.820 -0.042 0.000 2.325 261 A HA 0.757 5.078 4.320 0.002 0.000 0.333 261 A C -0.055 177.449 177.584 -0.132 0.000 1.155 261 A CA 0.053 51.989 52.037 -0.169 0.000 0.814 261 A CB 1.523 20.419 19.000 -0.172 0.000 1.206 261 A HN 0.803 nan 8.150 nan 0.000 0.482 262 G N 0.060 108.764 108.800 -0.159 0.000 2.375 262 G HA2 0.472 4.432 3.960 0.002 0.000 0.663 262 G HA3 0.472 4.432 3.960 0.002 0.000 0.663 262 G C -0.225 174.615 174.900 -0.100 0.000 1.391 262 G CA -0.174 44.861 45.100 -0.109 0.000 0.949 262 G HN 2.028 nan 8.290 nan 0.000 0.646 263 T N -1.599 112.909 114.554 -0.078 0.000 2.940 263 T HA 0.409 4.759 4.350 0.002 0.000 0.309 263 T C 0.676 175.342 174.700 -0.056 0.000 1.056 263 T CA 0.038 62.099 62.100 -0.065 0.000 1.137 263 T CB 1.319 70.157 68.868 -0.049 0.000 0.976 263 T HN 1.454 nan 8.240 nan 0.000 0.547 264 V N 5.060 124.941 119.914 -0.055 0.000 2.326 264 V HA 0.276 4.397 4.120 0.002 0.000 0.249 264 V C 1.977 178.050 176.094 -0.035 0.000 1.114 264 V CA 0.277 62.547 62.300 -0.049 0.000 1.028 264 V CB -0.344 31.448 31.823 -0.053 0.000 1.170 264 V HN 1.225 nan 8.190 nan 0.000 0.494 265 G N 4.557 113.338 108.800 -0.031 0.000 2.545 265 G HA2 -0.213 3.748 3.960 0.002 0.000 0.222 265 G HA3 -0.213 3.748 3.960 0.002 0.000 0.222 265 G C 0.607 175.496 174.900 -0.020 0.000 1.126 265 G CA 0.602 45.688 45.100 -0.023 0.000 0.754 265 G HN 0.707 nan 8.290 nan 0.000 0.583 266 E N 0.643 120.830 120.200 -0.022 0.000 2.873 266 E HA 0.268 4.619 4.350 0.002 0.000 0.232 266 E C -2.485 174.104 176.600 -0.018 0.000 1.123 266 E CA -1.621 54.768 56.400 -0.017 0.000 0.809 266 E CB 1.780 31.470 29.700 -0.015 0.000 1.366 266 E HN 0.161 nan 8.360 nan 0.000 0.400 267 P HA -0.088 nan 4.420 nan 0.000 0.270 267 P C -0.400 176.897 177.300 -0.005 0.000 1.221 267 P CA -0.264 62.829 63.100 -0.011 0.000 0.788 267 P CB 0.541 32.237 31.700 -0.007 0.000 0.904 268 V N 3.223 123.138 119.914 0.002 0.000 2.521 268 V HA 0.110 4.231 4.120 0.002 0.000 0.286 268 V C -1.765 174.335 176.094 0.011 0.000 1.034 268 V CA -1.052 61.255 62.300 0.011 0.000 1.045 268 V CB -0.102 31.735 31.823 0.024 0.000 0.974 268 V HN 0.608 nan 8.190 nan 0.000 0.480 269 P HA 0.071 nan 4.420 nan 0.000 0.267 269 P C 0.591 177.897 177.300 0.009 0.000 1.200 269 P CA -0.123 62.982 63.100 0.008 0.000 0.772 269 P CB 0.524 32.228 31.700 0.007 0.000 0.855 270 D N 1.401 121.805 120.400 0.007 0.000 2.097 270 D HA -0.173 4.468 4.640 0.002 0.000 0.195 270 D C 1.211 177.515 176.300 0.006 0.000 0.989 270 D CA 1.403 55.407 54.000 0.006 0.000 0.827 270 D CB -0.374 40.428 40.800 0.004 0.000 0.966 270 D HN 0.601 nan 8.370 nan 0.000 0.456 271 D N 0.832 121.236 120.400 0.006 0.000 2.315 271 D HA -0.170 4.471 4.640 0.002 0.000 0.211 271 D C 1.992 178.296 176.300 0.007 0.000 0.977 271 D CA 0.455 54.458 54.000 0.005 0.000 0.894 271 D CB -0.323 40.479 40.800 0.004 0.000 0.910 271 D HN 0.296 nan 8.370 nan 0.000 0.490 272 L N 0.055 121.284 121.223 0.010 0.000 2.567 272 L HA 0.255 4.596 4.340 0.002 0.000 0.225 272 L C 0.800 177.679 176.870 0.015 0.000 1.119 272 L CA -0.035 54.813 54.840 0.013 0.000 0.871 272 L CB 0.179 42.249 42.059 0.018 0.000 1.036 272 L HN 0.146 nan 8.230 nan 0.000 0.459 273 L N -4.262 116.969 121.223 0.013 0.000 2.479 273 L HA 0.613 4.954 4.340 0.002 0.000 0.255 273 L C -1.035 175.838 176.870 0.005 0.000 1.026 273 L CA -0.927 53.920 54.840 0.013 0.000 0.842 273 L CB 2.223 44.295 42.059 0.021 0.000 1.444 273 L HN -0.476 nan 8.230 nan 0.000 0.409 274 V N 2.492 122.406 119.914 0.000 0.000 2.294 274 V HA 0.310 4.431 4.120 0.002 0.000 0.272 274 V C 0.143 176.230 176.094 -0.013 0.000 1.027 274 V CA -0.784 61.512 62.300 -0.007 0.000 0.823 274 V CB 0.744 32.562 31.823 -0.010 0.000 1.030 274 V HN 0.650 nan 8.190 nan 0.000 0.457 275 K N 3.222 123.616 120.400 -0.010 0.000 2.569 275 K HA 0.054 4.375 4.320 0.002 0.000 0.280 275 K C 0.634 177.215 176.600 -0.030 0.000 0.984 275 K CA 0.420 56.698 56.287 -0.015 0.000 1.064 275 K CB 0.509 33.004 32.500 -0.009 0.000 0.866 275 K HN 0.805 nan 8.250 nan 0.000 0.492 276 G N 0.614 109.386 108.800 -0.047 0.000 2.471 276 G HA2 0.597 4.558 3.960 0.002 0.000 0.332 276 G HA3 0.597 4.558 3.960 0.002 0.000 0.332 276 G C -0.210 174.657 174.900 -0.056 0.000 1.176 276 G CA -0.528 44.531 45.100 -0.069 0.000 0.949 276 G HN 0.547 nan 8.290 nan 0.000 0.488 277 G N -0.804 107.963 108.800 -0.054 0.000 2.552 277 G HA2 0.531 4.492 3.960 0.002 0.000 0.318 277 G HA3 0.531 4.492 3.960 0.002 0.000 0.318 277 G C 0.061 174.938 174.900 -0.039 0.000 1.240 277 G CA -0.209 44.869 45.100 -0.036 0.000 1.002 277 G HN 0.867 nan 8.290 nan 0.000 0.493 278 N N -0.479 118.209 118.700 -0.019 0.000 1.324 278 N HA -0.298 4.443 4.740 0.002 0.000 0.111 278 N C 1.464 176.973 175.510 -0.001 0.000 0.839 278 N CA 1.403 54.448 53.050 -0.008 0.000 0.856 278 N CB -0.847 37.632 38.487 -0.013 0.000 0.936 278 N HN 0.700 nan 8.380 nan 0.000 0.657 279 N N 1.467 120.177 118.700 0.016 0.000 2.069 279 N HA -0.210 4.531 4.740 0.002 0.000 0.196 279 N C 1.209 176.750 175.510 0.052 0.000 1.024 279 N CA 2.260 55.350 53.050 0.067 0.000 0.869 279 N CB -0.407 38.148 38.487 0.112 0.000 1.035 279 N HN 0.433 nan 8.380 nan 0.000 0.434 280 R N 0.565 120.987 120.500 -0.129 0.000 2.200 280 R HA -0.044 4.297 4.340 0.002 0.000 0.234 280 R C 2.114 178.345 176.300 -0.116 0.000 1.127 280 R CA 1.166 57.053 56.100 -0.355 0.000 0.989 280 R CB -1.378 28.672 30.300 -0.417 0.000 0.869 280 R HN 0.695 nan 8.270 nan 0.000 0.459 281 S N -0.084 115.595 115.700 -0.036 0.000 2.462 281 S HA -0.058 4.413 4.470 0.002 0.000 0.243 281 S C 0.801 175.423 174.600 0.038 0.000 1.003 281 S CA 0.636 58.835 58.200 -0.002 0.000 0.970 281 S CB -0.030 63.172 63.200 0.004 0.000 0.762 281 S HN 0.039 nan 8.310 nan 0.000 0.510 282 S N 2.025 117.779 115.700 0.091 0.000 2.528 282 S HA 0.479 4.950 4.470 0.002 0.000 0.303 282 S C -0.279 174.441 174.600 0.199 0.000 1.123 282 S CA -0.717 57.552 58.200 0.116 0.000 1.138 282 S CB 1.256 64.519 63.200 0.106 0.000 0.984 282 S HN 0.296 nan 8.310 nan 0.000 0.474 283 V N 3.410 123.411 119.914 0.146 0.000 2.644 283 V HA 0.125 4.246 4.120 0.002 0.000 0.305 283 V C 1.029 177.217 176.094 0.157 0.000 1.053 283 V CA -0.037 62.374 62.300 0.185 0.000 1.186 283 V CB -0.130 31.755 31.823 0.103 0.000 0.895 283 V HN 0.900 nan 8.190 nan 0.000 0.490 284 A N 4.402 127.336 122.820 0.190 0.000 2.296 284 A HA 0.436 4.757 4.320 0.002 0.000 0.264 284 A C 0.763 178.353 177.584 0.010 0.000 1.097 284 A CA -0.068 51.996 52.037 0.044 0.000 0.811 284 A CB 0.277 19.245 19.000 -0.053 0.000 1.072 284 A HN 0.861 nan 8.150 nan 0.000 0.495 285 S N -0.135 115.546 115.700 -0.032 0.000 2.515 285 S HA 0.208 4.679 4.470 0.002 0.000 0.285 285 S C 0.976 175.446 174.600 -0.217 0.000 1.265 285 S CA 0.090 58.232 58.200 -0.097 0.000 1.079 285 S CB -0.261 62.886 63.200 -0.089 0.000 0.877 285 S HN 0.964 nan 8.310 nan 0.000 0.493 286 S N 4.928 120.448 115.700 -0.299 0.000 2.618 286 S HA 0.326 4.797 4.470 0.002 0.000 0.242 286 S C 0.229 174.336 174.600 -0.822 0.000 0.972 286 S CA -0.463 57.360 58.200 -0.629 0.000 1.004 286 S CB -0.430 62.643 63.200 -0.211 0.000 0.778 286 S HN 0.726 nan 8.310 nan 0.000 0.459 287 I N 2.869 123.101 120.570 -0.563 0.000 2.317 287 I HA 0.290 4.461 4.170 0.002 0.000 0.286 287 I C -0.654 175.341 176.117 -0.203 0.000 1.119 287 I CA -0.692 60.431 61.300 -0.295 0.000 1.228 287 I CB -0.062 37.867 38.000 -0.120 0.000 1.476 287 I HN 0.267 nan 8.210 nan 0.000 0.514 288 Y N 4.311 124.686 120.300 0.126 0.000 2.300 288 Y HA 0.537 5.087 4.550 0.000 0.000 0.328 288 Y C 0.546 176.575 175.900 0.214 0.000 1.270 288 Y CA -0.575 57.630 58.100 0.175 0.000 1.352 288 Y CB 1.004 39.556 38.460 0.153 0.000 1.286 288 Y HN 0.123 nan 8.280 nan 0.000 0.536 289 V N 0.550 120.740 119.914 0.460 0.000 3.216 289 V HA 0.322 4.443 4.120 0.002 0.000 0.302 289 V C -1.086 175.206 176.094 0.330 0.000 1.286 289 V CA -1.019 61.513 62.300 0.387 0.000 1.048 289 V CB 2.429 34.469 31.823 0.362 0.000 1.081 289 V HN 0.904 nan 8.190 nan 0.000 0.442 290 H N -0.910 118.163 119.070 0.005 0.000 2.806 290 H HA 0.539 5.096 4.556 0.001 0.000 0.367 290 H C -1.076 174.008 175.328 -0.406 0.000 1.136 290 H CA -0.681 55.183 56.048 -0.307 0.000 1.178 290 H CB 1.772 31.347 29.762 -0.312 0.000 1.718 290 H HN 0.483 nan 8.280 nan 0.000 0.540 291 T N 6.332 120.444 114.554 -0.736 0.000 2.779 291 T HA 0.213 4.564 4.350 0.002 0.000 0.296 291 T C -2.169 172.162 174.700 -0.615 0.000 0.938 291 T CA -0.737 61.022 62.100 -0.569 0.000 1.119 291 T CB 0.777 69.404 68.868 -0.401 0.000 0.891 291 T HN 0.497 nan 8.240 nan 0.000 0.526 292 P HA 0.412 nan 4.420 nan 0.000 0.277 292 P C -0.739 176.296 177.300 -0.441 0.000 1.271 292 P CA -0.565 62.226 63.100 -0.516 0.000 0.795 292 P CB 1.049 32.439 31.700 -0.516 0.000 1.101 293 S N -1.034 114.367 115.700 -0.498 0.000 2.579 293 S HA 0.548 5.019 4.470 0.002 0.000 0.290 293 S C -0.826 173.604 174.600 -0.282 0.000 1.123 293 S CA -0.614 57.298 58.200 -0.480 0.000 0.894 293 S CB 0.257 62.946 63.200 -0.852 0.000 1.095 293 S HN 0.652 nan 8.310 nan 0.000 0.450 294 G N 2.517 111.310 108.800 -0.011 0.000 2.367 294 G HA2 0.537 4.498 3.960 0.002 0.000 0.314 294 G HA3 0.537 4.498 3.960 0.002 0.000 0.314 294 G C 0.368 175.408 174.900 0.234 0.000 1.130 294 G CA -0.333 44.846 45.100 0.132 0.000 0.864 294 G HN 0.756 nan 8.290 nan 0.000 0.486 295 S N -0.180 115.693 115.700 0.288 0.000 2.375 295 S HA 0.197 4.668 4.470 0.002 0.000 0.231 295 S C 0.990 175.677 174.600 0.146 0.000 1.319 295 S CA -0.136 58.208 58.200 0.239 0.000 0.983 295 S CB -0.225 63.046 63.200 0.120 0.000 0.889 295 S HN 0.724 nan 8.310 nan 0.000 0.489 296 L N 0.773 122.050 121.223 0.090 0.000 2.439 296 L HA 0.728 5.069 4.340 0.002 0.000 0.261 296 L C -0.344 176.565 176.870 0.066 0.000 1.153 296 L CA -1.104 53.777 54.840 0.069 0.000 0.808 296 L CB 0.443 42.527 42.059 0.043 0.000 1.126 296 L HN 0.373 nan 8.230 nan 0.000 0.460 297 V N 0.218 120.167 119.914 0.058 0.000 2.581 297 V HA 0.909 5.030 4.120 0.002 0.000 0.303 297 V C -0.034 176.084 176.094 0.040 0.000 1.041 297 V CA 0.208 62.541 62.300 0.055 0.000 0.907 297 V CB 1.096 32.954 31.823 0.058 0.000 0.994 297 V HN 1.137 nan 8.190 nan 0.000 0.442 298 S N 1.809 117.530 115.700 0.035 0.000 2.607 298 S HA 0.509 4.980 4.470 0.002 0.000 0.273 298 S C 0.531 175.145 174.600 0.025 0.000 1.148 298 S CA -0.033 58.183 58.200 0.026 0.000 0.833 298 S CB 1.392 64.604 63.200 0.020 0.000 1.130 298 S HN 0.813 nan 8.310 nan 0.000 0.470 299 S N 0.826 116.537 115.700 0.019 0.000 2.368 299 S HA -0.094 4.377 4.470 0.002 0.000 0.225 299 S C 1.576 176.185 174.600 0.015 0.000 1.030 299 S CA 1.660 59.870 58.200 0.018 0.000 0.999 299 S CB -0.617 62.590 63.200 0.012 0.000 0.844 299 S HN 0.806 nan 8.310 nan 0.000 0.459 300 E N 1.544 121.751 120.200 0.011 0.000 2.147 300 E HA -0.120 4.231 4.350 0.002 0.000 0.199 300 E C 1.760 178.364 176.600 0.006 0.000 1.005 300 E CA 1.280 57.685 56.400 0.007 0.000 0.810 300 E CB -0.322 29.381 29.700 0.006 0.000 0.736 300 E HN 0.534 nan 8.360 nan 0.000 0.460 301 A N 0.009 122.835 122.820 0.010 0.000 2.275 301 A HA 0.042 4.363 4.320 0.002 0.000 0.212 301 A C 0.467 178.050 177.584 -0.002 0.000 1.201 301 A CA -0.207 51.833 52.037 0.004 0.000 0.843 301 A CB 0.101 19.109 19.000 0.013 0.000 0.873 301 A HN -0.013 nan 8.150 nan 0.000 0.492 302 Q N -0.198 119.607 119.800 0.009 0.000 2.286 302 Q HA 0.062 4.403 4.340 0.002 0.000 0.290 302 Q C 0.669 176.648 176.000 -0.035 0.000 1.049 302 Q CA 0.123 55.934 55.803 0.014 0.000 0.923 302 Q CB 1.073 29.834 28.738 0.039 0.000 1.183 302 Q HN 0.431 nan 8.270 nan 0.000 0.383 303 L N 3.614 124.757 121.223 -0.134 0.000 2.200 303 L HA 0.122 4.463 4.340 0.002 0.000 0.200 303 L C 0.376 177.092 176.870 -0.256 0.000 1.072 303 L CA 1.128 55.786 54.840 -0.304 0.000 0.787 303 L CB -0.025 41.644 42.059 -0.649 0.000 0.957 303 L HN 0.502 nan 8.230 nan 0.000 0.459 304 F N 0.082 120.108 119.950 0.127 0.000 2.299 304 F HA 0.182 4.710 4.527 0.001 0.000 0.293 304 F C 1.402 177.180 175.800 -0.037 0.000 1.252 304 F CA -0.046 57.999 58.000 0.074 0.000 1.160 304 F CB -0.368 38.659 39.000 0.046 0.000 1.405 304 F HN 0.047 nan 8.300 nan 0.000 0.517 305 N N -0.546 118.215 118.700 0.102 0.000 2.747 305 N HA -0.223 4.518 4.740 0.002 0.000 0.249 305 N C -1.451 173.995 175.510 -0.107 0.000 1.107 305 N CA 0.510 53.539 53.050 -0.035 0.000 0.707 305 N CB -0.878 37.609 38.487 0.001 0.000 1.054 305 N HN 0.411 nan 8.380 nan 0.000 0.555 306 K N 0.032 120.299 120.400 -0.222 0.000 2.513 306 K HA 0.379 4.700 4.320 0.002 0.000 0.251 306 K C -2.735 173.491 176.600 -0.622 0.000 0.939 306 K CA -1.635 54.494 56.287 -0.264 0.000 0.793 306 K CB 2.604 35.051 32.500 -0.088 0.000 1.241 306 K HN -0.152 nan 8.250 nan 0.000 0.431 307 P HA 0.036 nan 4.420 nan 0.000 0.275 307 P C -1.279 175.526 177.300 -0.825 0.000 1.227 307 P CA 0.018 62.627 63.100 -0.820 0.000 0.781 307 P CB 0.335 31.614 31.700 -0.701 0.000 0.906 308 Y N 0.947 120.820 120.300 -0.712 0.000 2.328 308 Y HA 0.328 4.879 4.550 0.001 0.000 0.333 308 Y C -0.125 175.337 175.900 -0.729 0.000 0.958 308 Y CA -0.918 56.866 58.100 -0.527 0.000 1.167 308 Y CB 1.287 39.548 38.460 -0.331 0.000 1.151 308 Y HN 0.343 nan 8.280 nan 0.000 0.470 309 W N 6.024 127.332 121.300 0.014 0.000 2.311 309 W HA 0.517 5.178 4.660 0.002 0.000 0.317 309 W C -0.657 175.811 176.519 -0.085 0.000 1.065 309 W CA -0.989 56.328 57.345 -0.047 0.000 1.364 309 W CB 0.836 30.306 29.460 0.017 0.000 1.233 309 W HN 0.354 nan 8.180 nan 0.000 0.409 310 L N 2.150 123.382 121.223 0.015 0.000 2.283 310 L HA 0.369 4.710 4.340 0.002 0.000 0.287 310 L C 0.980 177.889 176.870 0.066 0.000 1.073 310 L CA -0.372 54.448 54.840 -0.034 0.000 0.822 310 L CB 0.711 42.660 42.059 -0.183 0.000 1.186 310 L HN 0.600 nan 8.230 nan 0.000 0.436 311 Q N 1.810 121.670 119.800 0.101 0.000 2.391 311 Q HA 0.199 4.539 4.340 0.002 0.000 0.243 311 Q C 0.054 176.091 176.000 0.063 0.000 0.874 311 Q CA -0.203 55.652 55.803 0.087 0.000 0.950 311 Q CB 0.502 29.297 28.738 0.096 0.000 1.103 311 Q HN 0.554 nan 8.270 nan 0.000 0.544 312 K N 1.547 121.991 120.400 0.072 0.000 2.764 312 K HA 0.480 4.801 4.320 0.002 0.000 0.239 312 K C -1.313 175.337 176.600 0.084 0.000 1.048 312 K CA -0.164 56.161 56.287 0.064 0.000 1.057 312 K CB 1.096 33.634 32.500 0.063 0.000 1.251 312 K HN 0.248 nan 8.250 nan 0.000 0.524 313 A N 2.297 125.162 122.820 0.074 0.000 2.507 313 A HA 0.125 4.446 4.320 0.002 0.000 0.235 313 A C 0.660 178.317 177.584 0.123 0.000 1.070 313 A CA 0.376 52.493 52.037 0.133 0.000 0.768 313 A CB 0.289 19.365 19.000 0.126 0.000 1.011 313 A HN 0.790 nan 8.150 nan 0.000 0.502 314 Q N 1.209 121.098 119.800 0.148 0.000 2.389 314 Q HA 0.237 4.577 4.340 0.002 0.000 0.204 314 Q C 0.844 176.883 176.000 0.064 0.000 0.944 314 Q CA 0.934 56.794 55.803 0.095 0.000 0.908 314 Q CB -0.828 27.971 28.738 0.102 0.000 1.002 314 Q HN 0.745 nan 8.270 nan 0.000 0.493 315 G N -0.832 108.039 108.800 0.119 0.000 2.671 315 G HA2 0.300 4.261 3.960 0.002 0.000 0.275 315 G HA3 0.300 4.261 3.960 0.002 0.000 0.275 315 G C -0.446 174.478 174.900 0.041 0.000 1.368 315 G CA -0.560 44.588 45.100 0.081 0.000 1.044 315 G HN 0.276 nan 8.290 nan 0.000 0.543 316 H N -1.093 118.128 119.070 0.252 0.000 2.482 316 H HA 0.066 4.623 4.556 0.002 0.000 0.286 316 H C 0.807 176.311 175.328 0.292 0.000 1.017 316 H CA 0.295 56.503 56.048 0.266 0.000 1.322 316 H CB 0.413 30.363 29.762 0.314 0.000 1.426 316 H HN 0.264 nan 8.280 nan 0.000 0.546 317 N N 1.532 120.504 118.700 0.452 0.000 2.402 317 N HA -0.083 4.658 4.740 0.002 0.000 0.252 317 N C -0.729 174.891 175.510 0.184 0.000 1.118 317 N CA 0.044 53.331 53.050 0.395 0.000 0.945 317 N CB 0.010 38.826 38.487 0.548 0.000 1.147 317 N HN 0.212 nan 8.380 nan 0.000 0.495 318 N N 3.034 121.750 118.700 0.028 0.000 3.303 318 N HA 0.107 4.848 4.740 0.002 0.000 0.304 318 N C 0.342 175.638 175.510 -0.357 0.000 1.302 318 N CA 0.400 53.377 53.050 -0.122 0.000 1.213 318 N CB -0.518 37.941 38.487 -0.047 0.000 1.481 318 N HN 0.819 nan 8.380 nan 0.000 0.546 319 G N 1.601 109.896 108.800 -0.842 0.000 2.198 319 G HA2 -0.218 3.743 3.960 0.002 0.000 0.257 319 G HA3 -0.218 3.743 3.960 0.002 0.000 0.257 319 G C 0.062 174.721 174.900 -0.402 0.000 1.042 319 G CA -0.372 44.072 45.100 -1.093 0.000 0.791 319 G HN 0.426 nan 8.290 nan 0.000 0.502 320 I N 0.831 121.225 120.570 -0.294 0.000 2.322 320 I HA 0.167 4.338 4.170 0.002 0.000 0.292 320 I C 1.129 177.065 176.117 -0.302 0.000 1.060 320 I CA -0.949 60.108 61.300 -0.404 0.000 1.309 320 I CB 0.572 38.093 38.000 -0.800 0.000 1.415 320 I HN 0.158 nan 8.210 nan 0.000 0.492 321 C N 6.622 125.862 119.300 -0.100 0.000 2.896 321 C HA 0.090 4.551 4.460 0.002 0.000 0.499 321 C C 0.645 175.665 174.990 0.051 0.000 1.022 321 C CA -1.052 58.007 59.018 0.069 0.000 1.127 321 C CB -2.294 25.526 27.740 0.133 0.000 1.452 321 C HN 0.599 nan 8.230 nan 0.000 0.580 322 W N 0.716 122.097 121.300 0.135 0.000 2.314 322 W HA 0.351 5.012 4.660 0.001 0.000 0.339 322 W C 1.396 177.885 176.519 -0.050 0.000 1.293 322 W CA 1.273 58.641 57.345 0.038 0.000 1.288 322 W CB 0.241 29.702 29.460 0.002 0.000 1.186 322 W HN 0.897 nan 8.180 nan 0.000 0.566 323 G N 2.554 111.443 108.800 0.147 0.000 2.155 323 G HA2 -0.432 3.529 3.960 0.002 0.000 0.257 323 G HA3 -0.432 3.529 3.960 0.002 0.000 0.257 323 G C 0.434 175.214 174.900 -0.199 0.000 0.983 323 G CA 0.186 45.210 45.100 -0.128 0.000 0.676 323 G HN 0.870 nan 8.290 nan 0.000 0.528 324 N N -0.981 117.714 118.700 -0.008 0.000 2.741 324 N HA -0.188 4.553 4.740 0.002 0.000 0.250 324 N C 0.098 175.629 175.510 0.035 0.000 1.115 324 N CA 1.926 54.985 53.050 0.014 0.000 0.724 324 N CB -1.878 36.603 38.487 -0.009 0.000 1.090 324 N HN 0.893 nan 8.380 nan 0.000 0.558 325 H N -0.237 118.840 119.070 0.013 0.000 2.615 325 H HA 0.762 5.319 4.556 0.002 0.000 0.346 325 H C 0.049 175.375 175.328 -0.004 0.000 1.200 325 H CA -0.814 55.225 56.048 -0.015 0.000 1.264 325 H CB 1.974 31.742 29.762 0.010 0.000 1.699 325 H HN -0.007 nan 8.280 nan 0.000 0.567 326 L N 1.563 122.839 121.223 0.089 0.000 2.830 326 L HA 0.160 4.501 4.340 0.002 0.000 0.259 326 L C -1.294 175.575 176.870 -0.000 0.000 0.943 326 L CA -0.215 54.666 54.840 0.068 0.000 0.997 326 L CB 1.680 43.771 42.059 0.053 0.000 1.427 326 L HN 0.545 nan 8.230 nan 0.000 0.456 327 S N 2.887 118.576 115.700 -0.020 0.000 2.442 327 S HA 0.594 5.065 4.470 0.002 0.000 0.297 327 S C -0.384 174.249 174.600 0.056 0.000 1.131 327 S CA -0.422 57.740 58.200 -0.063 0.000 1.092 327 S CB 1.713 64.796 63.200 -0.195 0.000 0.998 327 S HN 0.306 nan 8.310 nan 0.000 0.478 328 V N 4.286 124.291 119.914 0.152 0.000 2.350 328 V HA 0.362 4.483 4.120 0.002 0.000 0.285 328 V C 0.130 176.383 176.094 0.265 0.000 1.014 328 V CA -0.590 61.860 62.300 0.249 0.000 0.831 328 V CB 1.508 33.528 31.823 0.329 0.000 1.000 328 V HN 0.840 nan 8.190 nan 0.000 0.433 329 T N 4.664 119.344 114.554 0.209 0.000 2.875 329 T HA 0.710 5.060 4.350 0.002 0.000 0.284 329 T C -0.330 174.536 174.700 0.278 0.000 0.995 329 T CA -0.327 61.893 62.100 0.200 0.000 1.060 329 T CB 1.696 70.659 68.868 0.158 0.000 0.967 329 T HN 0.373 nan 8.240 nan 0.000 0.476 330 V N 2.899 122.970 119.914 0.262 0.000 2.888 330 V HA 0.620 4.741 4.120 0.002 0.000 0.309 330 V C -0.936 175.294 176.094 0.227 0.000 1.114 330 V CA -0.774 61.707 62.300 0.302 0.000 0.940 330 V CB 2.443 34.437 31.823 0.284 0.000 1.021 330 V HN 0.688 nan 8.190 nan 0.000 0.426 331 V N 2.737 122.801 119.914 0.251 0.000 2.612 331 V HA 0.628 4.749 4.120 0.002 0.000 0.301 331 V C -1.521 174.706 176.094 0.221 0.000 1.059 331 V CA -0.340 62.027 62.300 0.113 0.000 0.886 331 V CB 2.016 33.804 31.823 -0.058 0.000 1.007 331 V HN 0.998 nan 8.190 nan 0.000 0.426 332 D N 2.489 122.961 120.400 0.119 0.000 2.616 332 D HA 0.356 4.997 4.640 0.002 0.000 0.238 332 D C 0.631 176.929 176.300 -0.004 0.000 1.354 332 D CA 0.178 54.264 54.000 0.145 0.000 0.970 332 D CB 2.171 43.001 40.800 0.051 0.000 1.369 332 D HN 0.592 nan 8.370 nan 0.000 0.585 333 T N -0.688 113.841 114.554 -0.042 0.000 3.069 333 T HA 0.017 4.367 4.350 0.002 0.000 0.252 333 T C 1.538 176.184 174.700 -0.090 0.000 1.053 333 T CA 0.704 62.666 62.100 -0.231 0.000 0.964 333 T CB -0.165 68.494 68.868 -0.349 0.000 1.005 333 T HN 0.330 nan 8.240 nan 0.000 0.532 334 T N 0.051 114.612 114.554 0.012 0.000 3.163 334 T HA 0.132 4.483 4.350 0.002 0.000 0.260 334 T C 1.223 175.934 174.700 0.019 0.000 1.156 334 T CA 0.066 62.190 62.100 0.039 0.000 1.072 334 T CB -0.376 68.541 68.868 0.081 0.000 0.937 334 T HN 0.443 nan 8.240 nan 0.000 0.528 335 R N 0.910 121.407 120.500 -0.005 0.000 2.734 335 R HA 0.234 4.575 4.340 0.002 0.000 0.395 335 R C 0.690 177.040 176.300 0.083 0.000 1.096 335 R CA 0.110 56.215 56.100 0.008 0.000 1.071 335 R CB 0.681 30.954 30.300 -0.045 0.000 1.348 335 R HN 0.442 nan 8.270 nan 0.000 0.600 336 S N -0.943 114.769 115.700 0.019 0.000 2.679 336 S HA 0.012 4.483 4.470 0.002 0.000 0.233 336 S C 0.611 175.145 174.600 -0.110 0.000 0.951 336 S CA -0.537 57.622 58.200 -0.068 0.000 0.973 336 S CB -0.087 62.948 63.200 -0.274 0.000 0.778 336 S HN 0.110 nan 8.310 nan 0.000 0.477 337 T N 2.695 117.275 114.554 0.045 0.000 2.867 337 T HA 0.117 4.468 4.350 0.002 0.000 0.297 337 T C -0.118 174.597 174.700 0.026 0.000 0.989 337 T CA -0.194 61.920 62.100 0.023 0.000 1.159 337 T CB -0.206 68.689 68.868 0.044 0.000 0.928 337 T HN 0.443 nan 8.240 nan 0.000 0.538 338 N N 3.792 122.454 118.700 -0.063 0.000 2.678 338 N HA 0.270 5.010 4.740 0.002 0.000 0.231 338 N C 0.478 175.957 175.510 -0.052 0.000 1.038 338 N CA -0.579 52.412 53.050 -0.097 0.000 0.932 338 N CB 0.473 38.842 38.487 -0.197 0.000 1.176 338 N HN 0.668 nan 8.380 nan 0.000 0.511 339 M N -0.389 119.206 119.600 -0.008 0.000 2.232 339 M HA 0.276 4.757 4.480 0.002 0.000 0.321 339 M C -0.032 176.248 176.300 -0.033 0.000 1.101 339 M CA 0.195 55.487 55.300 -0.013 0.000 1.181 339 M CB 0.374 32.975 32.600 0.002 0.000 1.432 339 M HN 0.030 nan 8.290 nan 0.000 0.457 340 T N 3.388 117.934 114.554 -0.013 0.000 2.863 340 T HA 0.825 5.176 4.350 0.002 0.000 0.285 340 T C -0.755 173.962 174.700 0.027 0.000 1.009 340 T CA -0.933 61.168 62.100 0.002 0.000 0.989 340 T CB 1.407 70.273 68.868 -0.002 0.000 1.004 340 T HN 0.702 nan 8.240 nan 0.000 0.455 341 L N 0.670 121.936 121.223 0.072 0.000 2.505 341 L HA 0.952 5.293 4.340 0.002 0.000 0.259 341 L C -0.955 176.018 176.870 0.173 0.000 0.952 341 L CA -1.146 53.747 54.840 0.090 0.000 0.840 341 L CB 1.450 43.551 42.059 0.069 0.000 1.358 341 L HN 0.839 nan 8.230 nan 0.000 0.409 342 C N 1.065 120.446 119.300 0.135 0.000 2.698 342 C HA 1.002 5.463 4.460 0.002 0.000 0.309 342 C C 0.151 175.253 174.990 0.187 0.000 1.186 342 C CA 0.096 59.219 59.018 0.175 0.000 1.474 342 C CB 0.906 28.681 27.740 0.058 0.000 2.020 342 C HN 1.307 nan 8.230 nan 0.000 0.474 343 A N 3.100 126.080 122.820 0.266 0.000 2.350 343 A HA 0.883 5.204 4.320 0.002 0.000 0.324 343 A C 0.206 177.951 177.584 0.268 0.000 1.118 343 A CA 0.019 52.194 52.037 0.229 0.000 0.783 343 A CB 1.078 20.198 19.000 0.199 0.000 1.236 343 A HN 1.929 nan 8.150 nan 0.000 0.457 344 S N 0.451 116.300 115.700 0.248 0.000 2.632 344 S HA 0.514 4.985 4.470 0.002 0.000 0.267 344 S C 0.182 174.782 174.600 -0.000 0.000 1.276 344 S CA -0.132 58.150 58.200 0.137 0.000 0.998 344 S CB 1.305 64.567 63.200 0.103 0.000 0.953 344 S HN 0.970 nan 8.310 nan 0.000 0.547 345 V N 0.305 120.143 119.914 -0.126 0.000 3.382 345 V HA 0.324 4.445 4.120 0.002 0.000 0.296 345 V C 0.183 176.202 176.094 -0.126 0.000 1.529 345 V CA -0.077 62.170 62.300 -0.089 0.000 1.048 345 V CB 0.215 31.994 31.823 -0.073 0.000 0.878 345 V HN 0.917 nan 8.190 nan 0.000 0.442 346 S N -0.393 115.189 115.700 -0.198 0.000 2.865 346 S HA 0.195 4.666 4.470 0.002 0.000 0.240 346 S C 0.139 174.635 174.600 -0.173 0.000 0.795 346 S CA -0.656 57.441 58.200 -0.171 0.000 1.073 346 S CB 0.078 63.164 63.200 -0.190 0.000 1.393 346 S HN 0.353 nan 8.310 nan 0.000 0.491 347 K N 1.989 122.311 120.400 -0.131 0.000 1.882 347 K HA 0.016 4.337 4.320 0.002 0.000 0.205 347 K C 0.831 177.402 176.600 -0.048 0.000 1.100 347 K CA 0.313 56.556 56.287 -0.073 0.000 1.350 347 K CB -0.312 32.180 32.500 -0.014 0.000 0.997 347 K HN 0.352 nan 8.250 nan 0.000 0.251 348 S N -0.341 115.320 115.700 -0.065 0.000 4.199 348 S HA 0.101 4.572 4.470 0.002 0.000 0.180 348 S C -0.192 174.389 174.600 -0.032 0.000 1.034 348 S CA 0.155 58.335 58.200 -0.033 0.000 1.276 348 S CB -0.386 62.796 63.200 -0.030 0.000 1.471 348 S HN 0.517 nan 8.310 nan 0.000 0.439 349 A N 2.067 124.851 122.820 -0.061 0.000 2.614 349 A HA 0.380 4.701 4.320 0.002 0.000 0.231 349 A C 0.360 177.935 177.584 -0.016 0.000 1.076 349 A CA 1.029 53.038 52.037 -0.046 0.000 0.767 349 A CB -0.462 18.493 19.000 -0.075 0.000 1.012 349 A HN 0.475 nan 8.150 nan 0.000 0.512 350 T N 1.614 116.176 114.554 0.013 0.000 2.834 350 T HA 0.226 4.577 4.350 0.002 0.000 0.298 350 T C 0.002 174.756 174.700 0.090 0.000 0.966 350 T CA 0.608 62.745 62.100 0.062 0.000 1.141 350 T CB -0.439 68.467 68.868 0.064 0.000 0.905 350 T HN 0.479 nan 8.240 nan 0.000 0.535 351 Y N 3.813 124.148 120.300 0.058 0.000 2.415 351 Y HA -0.235 4.316 4.550 0.001 0.000 0.416 351 Y C 0.371 176.319 175.900 0.080 0.000 1.055 351 Y CA 0.869 59.028 58.100 0.098 0.000 1.512 351 Y CB -0.533 37.982 38.460 0.092 0.000 1.107 351 Y HN 0.575 nan 8.280 nan 0.000 0.437 352 T N 6.023 120.352 114.554 -0.375 0.000 2.949 352 T HA 0.174 4.525 4.350 0.002 0.000 0.300 352 T C 0.901 175.444 174.700 -0.261 0.000 0.988 352 T CA -0.501 61.473 62.100 -0.210 0.000 0.993 352 T CB 1.103 69.878 68.868 -0.154 0.000 0.984 352 T HN 0.686 nan 8.240 nan 0.000 0.442 353 N N 1.664 120.314 118.700 -0.084 0.000 2.096 353 N HA -0.209 4.532 4.740 0.002 0.000 0.195 353 N C 2.122 177.631 175.510 -0.002 0.000 1.017 353 N CA 1.669 54.737 53.050 0.030 0.000 0.870 353 N CB 0.024 38.564 38.487 0.089 0.000 1.024 353 N HN 0.643 nan 8.380 nan 0.000 0.434 354 S N 0.134 115.799 115.700 -0.060 0.000 2.493 354 S HA -0.108 4.363 4.470 0.002 0.000 0.243 354 S C 0.899 175.402 174.600 -0.163 0.000 0.991 354 S CA 1.141 59.294 58.200 -0.078 0.000 0.957 354 S CB -0.061 63.098 63.200 -0.068 0.000 0.756 354 S HN 0.205 nan 8.310 nan 0.000 0.521 355 D N 0.320 120.523 120.400 -0.328 0.000 2.371 355 D HA 0.170 4.811 4.640 0.002 0.000 0.221 355 D C -0.363 175.504 176.300 -0.722 0.000 0.986 355 D CA 0.674 54.311 54.000 -0.606 0.000 0.899 355 D CB -0.024 40.197 40.800 -0.966 0.000 0.902 355 D HN 0.610 nan 8.370 nan 0.000 0.530 356 Y N -0.599 119.647 120.300 -0.090 0.000 2.545 356 Y HA 0.450 5.000 4.550 0.001 0.000 0.348 356 Y C 0.216 176.081 175.900 -0.057 0.000 1.002 356 Y CA -1.222 56.846 58.100 -0.054 0.000 1.039 356 Y CB 1.814 40.244 38.460 -0.051 0.000 1.271 356 Y HN -0.517 nan 8.280 nan 0.000 0.467 357 K N 2.198 122.675 120.400 0.129 0.000 2.450 357 K HA 0.310 4.631 4.320 0.002 0.000 0.257 357 K C -1.066 175.419 176.600 -0.192 0.000 0.953 357 K CA -0.811 55.426 56.287 -0.082 0.000 0.844 357 K CB 1.752 34.196 32.500 -0.094 0.000 1.103 357 K HN 0.581 nan 8.250 nan 0.000 0.429 358 E N 2.449 122.491 120.200 -0.263 0.000 2.266 358 E HA 0.268 4.619 4.350 0.002 0.000 0.277 358 E C -0.675 175.684 176.600 -0.400 0.000 1.018 358 E CA -0.213 56.075 56.400 -0.186 0.000 0.840 358 E CB 1.076 30.732 29.700 -0.074 0.000 1.082 358 E HN 0.371 nan 8.360 nan 0.000 0.395 359 Y N 0.076 120.396 120.300 0.033 0.000 2.665 359 Y HA 0.466 5.018 4.550 0.003 0.000 0.336 359 Y C 0.290 176.163 175.900 -0.046 0.000 1.085 359 Y CA -1.074 57.042 58.100 0.027 0.000 1.096 359 Y CB 1.502 39.984 38.460 0.035 0.000 1.301 359 Y HN 0.205 nan 8.280 nan 0.000 0.493 360 M N 2.144 121.783 119.600 0.065 0.000 2.259 360 M HA 0.493 4.974 4.480 0.002 0.000 0.304 360 M C -1.231 174.895 176.300 -0.289 0.000 1.019 360 M CA -0.672 54.481 55.300 -0.244 0.000 0.922 360 M CB 1.941 34.162 32.600 -0.630 0.000 1.600 360 M HN 0.564 nan 8.290 nan 0.000 0.433 361 R N 1.429 121.813 120.500 -0.194 0.000 2.564 361 R HA 0.489 4.830 4.340 0.002 0.000 0.284 361 R C -1.253 175.022 176.300 -0.043 0.000 1.031 361 R CA -0.526 55.502 56.100 -0.120 0.000 0.904 361 R CB 2.149 32.417 30.300 -0.052 0.000 1.199 361 R HN 0.803 nan 8.270 nan 0.000 0.443 362 H N 0.792 119.774 119.070 -0.147 0.000 2.710 362 H HA 0.716 5.273 4.556 0.002 0.000 0.361 362 H C -1.050 174.253 175.328 -0.041 0.000 1.175 362 H CA -0.960 55.029 56.048 -0.098 0.000 1.206 362 H CB 2.209 31.912 29.762 -0.098 0.000 1.750 362 H HN 0.192 nan 8.280 nan 0.000 0.553 363 V N 2.307 121.792 119.914 -0.715 0.000 2.971 363 V HA 0.208 4.329 4.120 0.002 0.000 0.309 363 V C -1.031 174.726 176.094 -0.562 0.000 1.130 363 V CA -0.685 61.338 62.300 -0.461 0.000 0.964 363 V CB 2.215 33.912 31.823 -0.210 0.000 1.029 363 V HN 0.748 nan 8.190 nan 0.000 0.427 364 E N 2.000 122.059 120.200 -0.236 0.000 2.272 364 E HA 0.553 4.904 4.350 0.002 0.000 0.269 364 E C -1.219 175.335 176.600 -0.076 0.000 0.877 364 E CA -0.453 55.855 56.400 -0.153 0.000 0.755 364 E CB 2.087 31.854 29.700 0.112 0.000 1.192 364 E HN 0.699 nan 8.360 nan 0.000 0.422 365 E N 3.903 123.936 120.200 -0.279 0.000 2.255 365 E HA 0.391 4.742 4.350 0.002 0.000 0.256 365 E C -1.236 175.127 176.600 -0.395 0.000 0.887 365 E CA -0.381 55.905 56.400 -0.189 0.000 0.782 365 E CB 0.635 30.242 29.700 -0.156 0.000 1.214 365 E HN 0.306 nan 8.360 nan 0.000 0.417 366 F N 1.704 121.583 119.950 -0.118 0.000 2.613 366 F HA 0.470 4.998 4.527 0.002 0.000 0.342 366 F C 0.038 175.707 175.800 -0.218 0.000 1.066 366 F CA -0.655 57.214 58.000 -0.219 0.000 1.002 366 F CB 1.684 40.474 39.000 -0.350 0.000 1.319 366 F HN 0.298 nan 8.300 nan 0.000 0.495 367 D N 1.453 121.831 120.400 -0.036 0.000 2.668 367 D HA 0.182 4.823 4.640 0.002 0.000 0.234 367 D C -1.533 174.644 176.300 -0.205 0.000 1.349 367 D CA -0.106 53.828 54.000 -0.108 0.000 0.889 367 D CB 0.239 40.995 40.800 -0.073 0.000 1.520 367 D HN 0.347 nan 8.370 nan 0.000 0.521 368 L N 2.936 123.970 121.223 -0.314 0.000 2.361 368 L HA 0.301 4.642 4.340 0.002 0.000 0.278 368 L C 0.642 177.255 176.870 -0.429 0.000 1.113 368 L CA -0.019 54.538 54.840 -0.472 0.000 0.849 368 L CB 0.553 42.320 42.059 -0.486 0.000 1.155 368 L HN 0.278 nan 8.230 nan 0.000 0.452 369 Q N 3.195 122.597 119.800 -0.663 0.000 2.356 369 Q HA 0.720 5.061 4.340 0.002 0.000 0.270 369 Q C -1.420 174.080 176.000 -0.833 0.000 1.058 369 Q CA -0.752 54.749 55.803 -0.502 0.000 0.802 369 Q CB 2.313 30.903 28.738 -0.248 0.000 1.303 369 Q HN 0.313 nan 8.270 nan 0.000 0.444 370 F N 0.744 120.344 119.950 -0.582 0.000 2.740 370 F HA 0.694 5.222 4.527 0.002 0.000 0.357 370 F C -0.297 174.987 175.800 -0.860 0.000 1.141 370 F CA -1.391 56.173 58.000 -0.726 0.000 1.044 370 F CB 1.478 39.943 39.000 -0.891 0.000 1.430 370 F HN 0.407 nan 8.300 nan 0.000 0.518 371 I N 1.319 121.455 120.570 -0.723 0.000 2.563 371 I HA 0.287 4.458 4.170 0.002 0.000 0.285 371 I C -1.629 174.088 176.117 -0.668 0.000 1.123 371 I CA -0.184 60.753 61.300 -0.606 0.000 1.059 371 I CB 1.480 39.211 38.000 -0.448 0.000 1.229 371 I HN 0.313 nan 8.210 nan 0.000 0.442 372 F N 3.843 123.649 119.950 -0.240 0.000 2.483 372 F HA 0.550 5.078 4.527 0.002 0.000 0.329 372 F C 0.281 176.180 175.800 0.164 0.000 1.064 372 F CA -0.627 57.318 58.000 -0.092 0.000 0.986 372 F CB 1.457 40.257 39.000 -0.334 0.000 1.218 372 F HN 0.343 nan 8.300 nan 0.000 0.484 373 Q N 2.511 122.569 119.800 0.430 0.000 2.325 373 Q HA 0.441 4.782 4.340 0.002 0.000 0.270 373 Q C -1.505 174.633 176.000 0.229 0.000 1.020 373 Q CA -1.157 54.733 55.803 0.145 0.000 0.785 373 Q CB 1.894 30.574 28.738 -0.096 0.000 1.259 373 Q HN 0.722 nan 8.270 nan 0.000 0.452 374 L N 3.884 125.210 121.223 0.172 0.000 2.490 374 L HA 0.209 4.550 4.340 0.002 0.000 0.274 374 L C -1.187 175.551 176.870 -0.221 0.000 1.201 374 L CA 0.665 55.412 54.840 -0.156 0.000 0.869 374 L CB 0.420 42.355 42.059 -0.207 0.000 1.123 374 L HN 0.859 nan 8.230 nan 0.000 0.484 375 C N 2.535 121.663 119.300 -0.287 0.000 3.044 375 C HA 0.901 5.362 4.460 0.002 0.000 0.315 375 C C 0.030 174.857 174.990 -0.271 0.000 1.320 375 C CA -0.516 58.363 59.018 -0.231 0.000 1.582 375 C CB 1.747 29.377 27.740 -0.182 0.000 2.039 375 C HN 0.941 nan 8.230 nan 0.000 0.466 376 S N 0.006 115.589 115.700 -0.195 0.000 2.632 376 S HA 0.888 5.359 4.470 0.002 0.000 0.289 376 S C -1.409 173.150 174.600 -0.068 0.000 1.115 376 S CA -0.553 57.541 58.200 -0.176 0.000 0.889 376 S CB 1.116 64.215 63.200 -0.167 0.000 1.116 376 S HN 0.652 nan 8.310 nan 0.000 0.486 377 I N 2.023 122.568 120.570 -0.043 0.000 2.560 377 I HA 0.235 4.406 4.170 0.002 0.000 0.283 377 I C -0.304 175.836 176.117 0.038 0.000 1.115 377 I CA -0.558 60.775 61.300 0.056 0.000 1.066 377 I CB 2.328 40.428 38.000 0.168 0.000 1.221 377 I HN 0.891 nan 8.210 nan 0.000 0.450 378 T N 4.328 118.923 114.554 0.067 0.000 2.799 378 T HA 0.370 4.721 4.350 0.002 0.000 0.296 378 T C 0.195 174.938 174.700 0.072 0.000 0.947 378 T CA -0.446 61.684 62.100 0.051 0.000 1.141 378 T CB 0.482 69.379 68.868 0.049 0.000 0.891 378 T HN 0.388 nan 8.240 nan 0.000 0.533 379 L N 4.303 125.556 121.223 0.050 0.000 2.376 379 L HA 0.177 4.518 4.340 0.002 0.000 0.250 379 L C 1.317 178.225 176.870 0.063 0.000 1.335 379 L CA -0.625 54.263 54.840 0.081 0.000 1.214 379 L CB -0.981 41.122 42.059 0.073 0.000 1.395 379 L HN 0.873 nan 8.230 nan 0.000 0.424 380 S N 0.141 115.880 115.700 0.065 0.000 2.624 380 S HA 0.424 4.895 4.470 0.002 0.000 0.263 380 S C 1.448 176.073 174.600 0.043 0.000 1.287 380 S CA -0.197 58.030 58.200 0.044 0.000 0.990 380 S CB 1.742 64.967 63.200 0.041 0.000 0.950 380 S HN 0.438 nan 8.310 nan 0.000 0.561 381 A N 1.374 124.210 122.820 0.027 0.000 1.873 381 A HA -0.217 4.104 4.320 0.002 0.000 0.218 381 A C 2.213 179.812 177.584 0.024 0.000 1.193 381 A CA 2.008 54.057 52.037 0.020 0.000 0.629 381 A CB -1.492 17.513 19.000 0.010 0.000 0.826 381 A HN 1.037 nan 8.150 nan 0.000 0.447 382 E N -0.354 119.859 120.200 0.021 0.000 2.077 382 E HA -0.129 4.222 4.350 0.002 0.000 0.193 382 E C 1.777 178.394 176.600 0.028 0.000 0.989 382 E CA 1.534 57.946 56.400 0.020 0.000 0.800 382 E CB -0.669 29.035 29.700 0.005 0.000 0.746 382 E HN 0.302 nan 8.360 nan 0.000 0.452 383 V N 1.151 121.085 119.914 0.033 0.000 2.343 383 V HA -0.276 3.845 4.120 0.002 0.000 0.247 383 V C 2.521 178.670 176.094 0.092 0.000 1.051 383 V CA 2.064 64.391 62.300 0.044 0.000 1.036 383 V CB -0.497 31.391 31.823 0.109 0.000 0.654 383 V HN 0.235 nan 8.190 nan 0.000 0.451 384 M N 0.270 119.926 119.600 0.094 0.000 2.108 384 M HA -0.149 4.332 4.480 0.002 0.000 0.261 384 M C 2.044 178.390 176.300 0.076 0.000 1.066 384 M CA 2.157 57.516 55.300 0.098 0.000 1.107 384 M CB -0.606 32.037 32.600 0.071 0.000 1.356 384 M HN 0.323 nan 8.290 nan 0.000 0.406 385 A N -1.139 121.716 122.820 0.058 0.000 1.835 385 A HA -0.224 4.097 4.320 0.002 0.000 0.215 385 A C 2.081 179.716 177.584 0.084 0.000 1.199 385 A CA 1.838 53.907 52.037 0.053 0.000 0.615 385 A CB -1.536 17.487 19.000 0.039 0.000 0.838 385 A HN 0.640 nan 8.150 nan 0.000 0.444 386 Y N 0.761 121.027 120.300 -0.057 0.000 2.069 386 Y HA -0.294 4.257 4.550 0.002 0.000 0.278 386 Y C 2.087 177.912 175.900 -0.125 0.000 1.175 386 Y CA 2.156 60.198 58.100 -0.097 0.000 1.134 386 Y CB -0.342 37.992 38.460 -0.209 0.000 0.965 386 Y HN 0.298 nan 8.280 nan 0.000 0.498 387 I N -0.673 119.857 120.570 -0.065 0.000 2.179 387 I HA -0.372 3.799 4.170 0.002 0.000 0.242 387 I C 2.625 178.568 176.117 -0.290 0.000 1.088 387 I CA 1.841 62.990 61.300 -0.251 0.000 1.357 387 I CB -0.822 37.098 38.000 -0.134 0.000 1.051 387 I HN 0.422 nan 8.210 nan 0.000 0.409 388 H N 0.998 119.942 119.070 -0.210 0.000 2.422 388 H HA -0.155 4.402 4.556 0.002 0.000 0.298 388 H C 2.017 177.219 175.328 -0.209 0.000 1.098 388 H CA 2.034 57.968 56.048 -0.190 0.000 1.315 388 H CB 0.145 29.840 29.762 -0.111 0.000 1.382 388 H HN 0.252 nan 8.280 nan 0.000 0.523 389 T N 0.842 115.304 114.554 -0.152 0.000 2.896 389 T HA -0.065 4.286 4.350 0.002 0.000 0.263 389 T C 2.180 176.704 174.700 -0.293 0.000 1.050 389 T CA 1.006 63.007 62.100 -0.166 0.000 1.140 389 T CB -0.026 68.801 68.868 -0.069 0.000 0.877 389 T HN 0.333 nan 8.240 nan 0.000 0.457 390 M N 1.112 120.415 119.600 -0.495 0.000 2.062 390 M HA 0.014 4.495 4.480 0.002 0.000 0.259 390 M C 0.668 176.534 176.300 -0.724 0.000 1.076 390 M CA 1.589 56.370 55.300 -0.865 0.000 1.122 390 M CB 0.170 32.039 32.600 -1.218 0.000 1.312 390 M HN 0.069 nan 8.290 nan 0.000 0.412 391 N N -0.130 118.174 118.700 -0.660 0.000 2.707 391 N HA 0.225 4.966 4.740 0.002 0.000 0.249 391 N C -2.317 172.890 175.510 -0.506 0.000 1.299 391 N CA -1.329 51.389 53.050 -0.552 0.000 0.769 391 N CB 1.345 39.470 38.487 -0.603 0.000 1.236 391 N HN 0.064 nan 8.380 nan 0.000 0.524 392 P HA -0.191 nan 4.420 nan 0.000 0.217 392 P C 1.057 178.153 177.300 -0.340 0.000 1.148 392 P CA 1.250 64.067 63.100 -0.471 0.000 0.834 392 P CB 0.418 31.786 31.700 -0.552 0.000 0.783 393 S N 0.294 115.798 115.700 -0.327 0.000 2.353 393 S HA -0.128 4.343 4.470 0.002 0.000 0.222 393 S C 2.193 176.579 174.600 -0.357 0.000 1.035 393 S CA 1.647 59.679 58.200 -0.281 0.000 1.025 393 S CB -1.461 61.590 63.200 -0.250 0.000 0.902 393 S HN 0.005 nan 8.310 nan 0.000 0.440 394 V N 2.181 121.806 119.914 -0.481 0.000 2.313 394 V HA -0.256 3.865 4.120 0.002 0.000 0.253 394 V C 2.189 177.748 176.094 -0.892 0.000 1.070 394 V CA 1.859 63.721 62.300 -0.729 0.000 1.057 394 V CB -0.823 30.466 31.823 -0.889 0.000 0.653 394 V HN 0.402 nan 8.190 nan 0.000 0.450 395 L N -0.627 120.268 121.223 -0.547 0.000 2.044 395 L HA -0.123 4.218 4.340 0.002 0.000 0.205 395 L C 2.596 179.402 176.870 -0.108 0.000 1.075 395 L CA 1.501 56.193 54.840 -0.247 0.000 0.747 395 L CB -0.651 41.369 42.059 -0.064 0.000 0.903 395 L HN 0.342 nan 8.230 nan 0.000 0.435 396 E N 0.085 120.208 120.200 -0.127 0.000 2.273 396 E HA -0.242 4.109 4.350 0.002 0.000 0.198 396 E C 1.346 177.914 176.600 -0.053 0.000 1.002 396 E CA 1.198 57.558 56.400 -0.067 0.000 0.828 396 E CB -0.066 29.582 29.700 -0.085 0.000 0.747 396 E HN 0.522 nan 8.360 nan 0.000 0.491 397 D N -0.455 119.876 120.400 -0.114 0.000 2.201 397 D HA -0.072 4.569 4.640 0.002 0.000 0.209 397 D C 0.307 176.666 176.300 0.098 0.000 0.961 397 D CA 0.362 54.328 54.000 -0.056 0.000 0.861 397 D CB -0.125 40.591 40.800 -0.139 0.000 0.997 397 D HN 0.172 nan 8.370 nan 0.000 0.486 398 W N 3.211 124.508 121.300 -0.004 0.000 1.929 398 W HA 0.160 4.821 4.660 0.002 0.000 0.513 398 W C -0.008 176.513 176.519 0.004 0.000 0.800 398 W CA -0.123 57.226 57.345 0.008 0.000 2.023 398 W CB -1.779 27.697 29.460 0.026 0.000 1.670 398 W HN -0.073 nan 8.180 nan 0.000 0.257 434 Q N 0.250 120.041 119.800 -0.014 0.000 2.241 434 Q HA 0.488 4.828 4.340 0.002 0.000 0.262 434 Q C -1.227 174.770 176.000 -0.005 0.000 1.014 434 Q CA -0.494 55.304 55.803 -0.008 0.000 0.885 434 Q CB 1.679 30.407 28.738 -0.017 0.000 1.311 434 Q HN 0.588 nan 8.270 nan 0.000 0.461 435 D N 2.103 122.511 120.400 0.014 0.000 2.295 435 D HA 0.211 4.852 4.640 0.002 0.000 0.248 435 D C -1.667 174.626 176.300 -0.011 0.000 1.154 435 D CA -1.828 52.194 54.000 0.037 0.000 0.857 435 D CB 1.302 42.153 40.800 0.086 0.000 1.117 435 D HN 0.396 nan 8.370 nan 0.000 0.468 436 P HA -0.112 nan 4.420 nan 0.000 0.231 436 P C -0.165 176.866 177.300 -0.449 0.000 1.158 436 P CA 0.834 63.742 63.100 -0.321 0.000 0.763 436 P CB 0.067 31.489 31.700 -0.463 0.000 0.805 437 Y N -1.115 119.239 120.300 0.090 0.000 2.720 437 Y HA 0.257 4.808 4.550 0.002 0.000 0.264 437 Y C 1.879 177.850 175.900 0.119 0.000 0.989 437 Y CA -0.708 57.474 58.100 0.137 0.000 1.100 437 Y CB 0.611 39.237 38.460 0.277 0.000 1.196 437 Y HN -0.233 nan 8.280 nan 0.000 0.631 438 K N 0.722 121.223 120.400 0.169 0.000 2.097 438 K HA -0.158 4.163 4.320 0.002 0.000 0.205 438 K C 0.730 177.370 176.600 0.066 0.000 1.050 438 K CA 2.023 58.374 56.287 0.107 0.000 0.938 438 K CB 0.144 32.678 32.500 0.057 0.000 0.718 438 K HN 0.441 nan 8.250 nan 0.000 0.442 439 D N 1.032 121.465 120.400 0.055 0.000 2.144 439 D HA -0.105 4.536 4.640 0.002 0.000 0.200 439 D C 1.115 177.385 176.300 -0.051 0.000 0.978 439 D CA 0.803 54.806 54.000 0.006 0.000 0.833 439 D CB -0.048 40.759 40.800 0.011 0.000 0.961 439 D HN 0.315 nan 8.370 nan 0.000 0.470 440 M N 0.906 120.467 119.600 -0.065 0.000 2.232 440 M HA 0.109 4.590 4.480 0.002 0.000 0.321 440 M C 0.459 176.469 176.300 -0.483 0.000 1.101 440 M CA 0.140 55.253 55.300 -0.311 0.000 1.181 440 M CB 0.558 32.911 32.600 -0.411 0.000 1.432 440 M HN -0.204 nan 8.290 nan 0.000 0.457 441 S N 1.087 116.374 115.700 -0.689 0.000 2.552 441 S HA 0.795 5.266 4.470 0.002 0.000 0.314 441 S C -1.070 173.123 174.600 -0.678 0.000 1.099 441 S CA -0.818 57.069 58.200 -0.522 0.000 1.070 441 S CB 0.493 63.529 63.200 -0.273 0.000 0.998 441 S HN 0.535 nan 8.310 nan 0.000 0.474 442 F N 0.711 120.633 119.950 -0.046 0.000 2.593 442 F HA 0.520 5.048 4.527 0.002 0.000 0.320 442 F C -0.262 175.563 175.800 0.043 0.000 1.060 442 F CA -1.266 56.714 58.000 -0.032 0.000 0.940 442 F CB 1.007 39.981 39.000 -0.044 0.000 1.268 442 F HN 0.650 nan 8.300 nan 0.000 0.475 443 W N 4.056 125.382 121.300 0.042 0.000 2.497 443 W HA 0.202 4.863 4.660 0.001 0.000 0.354 443 W C -0.278 176.315 176.519 0.123 0.000 1.111 443 W CA -0.577 56.779 57.345 0.018 0.000 1.510 443 W CB -0.058 29.317 29.460 -0.140 0.000 1.466 443 W HN 0.474 nan 8.180 nan 0.000 0.409 444 E N 3.779 124.237 120.200 0.430 0.000 2.415 444 E HA 0.038 4.388 4.350 0.002 0.000 0.260 444 E C -0.543 176.280 176.600 0.372 0.000 1.016 444 E CA 0.234 56.820 56.400 0.310 0.000 0.924 444 E CB 1.459 31.273 29.700 0.190 0.000 0.961 444 E HN 0.126 nan 8.360 nan 0.000 0.459 445 V N 4.745 124.801 119.914 0.236 0.000 2.349 445 V HA 0.095 4.216 4.120 0.002 0.000 0.284 445 V C 0.086 176.227 176.094 0.078 0.000 1.014 445 V CA -0.951 61.445 62.300 0.160 0.000 0.826 445 V CB 1.351 33.221 31.823 0.079 0.000 1.009 445 V HN 0.456 nan 8.190 nan 0.000 0.431 446 N N 4.832 123.581 118.700 0.082 0.000 2.422 446 N HA 0.374 5.115 4.740 0.002 0.000 0.264 446 N C 0.078 175.603 175.510 0.025 0.000 1.063 446 N CA -0.179 52.895 53.050 0.040 0.000 0.959 446 N CB 1.163 39.681 38.487 0.052 0.000 1.087 446 N HN 0.627 nan 8.380 nan 0.000 0.483 447 L N 3.178 124.390 121.223 -0.020 0.000 3.014 447 L HA 0.228 4.569 4.340 0.002 0.000 0.263 447 L C 1.560 178.406 176.870 -0.039 0.000 1.207 447 L CA -0.108 54.736 54.840 0.008 0.000 1.017 447 L CB 0.149 42.217 42.059 0.013 0.000 1.360 447 L HN 0.532 nan 8.230 nan 0.000 0.560 448 K N 0.830 121.176 120.400 -0.090 0.000 2.009 448 K HA -0.191 4.130 4.320 0.002 0.000 0.210 448 K C 1.088 177.657 176.600 -0.051 0.000 1.049 448 K CA 1.507 57.702 56.287 -0.152 0.000 0.929 448 K CB 0.088 32.538 32.500 -0.083 0.000 0.714 448 K HN 0.091 nan 8.250 nan 0.000 0.440 449 E N 0.284 120.508 120.200 0.041 0.000 2.359 449 E HA 0.007 4.358 4.350 0.002 0.000 0.187 449 E C 0.392 177.083 176.600 0.153 0.000 1.081 449 E CA 0.170 56.633 56.400 0.105 0.000 0.929 449 E CB 0.430 30.186 29.700 0.095 0.000 1.086 449 E HN 0.027 nan 8.360 nan 0.000 0.462 450 K N -0.405 120.101 120.400 0.177 0.000 2.358 450 K HA 0.148 4.469 4.320 0.002 0.000 0.200 450 K C -0.268 176.496 176.600 0.275 0.000 1.030 450 K CA -0.085 56.327 56.287 0.209 0.000 1.097 450 K CB 0.366 32.959 32.500 0.154 0.000 0.862 450 K HN 0.049 nan 8.250 nan 0.000 0.534 451 F N 1.053 120.999 119.950 -0.005 0.000 2.406 451 F HA 0.263 4.791 4.527 0.002 0.000 0.327 451 F C 0.890 176.834 175.800 0.240 0.000 1.153 451 F CA -0.514 57.497 58.000 0.019 0.000 1.218 451 F CB 1.091 39.974 39.000 -0.195 0.000 1.215 451 F HN -0.272 nan 8.300 nan 0.000 0.570 452 S N -0.207 115.750 115.700 0.428 0.000 2.548 452 S HA 0.319 4.790 4.470 0.002 0.000 0.278 452 S C -0.097 174.680 174.600 0.295 0.000 1.150 452 S CA -0.230 58.218 58.200 0.414 0.000 0.907 452 S CB 0.951 64.329 63.200 0.297 0.000 1.108 452 S HN 0.668 nan 8.310 nan 0.000 0.459 453 S N 2.272 118.052 115.700 0.134 0.000 2.634 453 S HA 0.277 4.747 4.470 0.002 0.000 0.221 453 S C 0.159 174.785 174.600 0.042 0.000 0.952 453 S CA -0.066 58.030 58.200 -0.174 0.000 0.930 453 S CB -0.109 62.846 63.200 -0.408 0.000 0.780 453 S HN 0.578 nan 8.310 nan 0.000 0.498 454 E N 1.841 122.152 120.200 0.184 0.000 2.232 454 E HA 0.391 4.742 4.350 0.002 0.000 0.296 454 E C 1.014 177.792 176.600 0.297 0.000 1.372 454 E CA -0.280 56.245 56.400 0.208 0.000 1.527 454 E CB -0.563 29.262 29.700 0.209 0.000 1.424 454 E HN 0.467 nan 8.360 nan 0.000 0.485 455 L N 0.741 122.107 121.223 0.239 0.000 2.034 455 L HA -0.306 4.035 4.340 0.002 0.000 0.217 455 L C 1.870 178.888 176.870 0.248 0.000 1.077 455 L CA 1.888 56.892 54.840 0.275 0.000 0.769 455 L CB -0.629 41.578 42.059 0.247 0.000 0.890 455 L HN 0.435 nan 8.230 nan 0.000 0.435 456 D N -0.640 119.842 120.400 0.136 0.000 2.392 456 D HA -0.184 4.457 4.640 0.002 0.000 0.228 456 D C 1.544 177.824 176.300 -0.032 0.000 1.003 456 D CA 0.675 54.708 54.000 0.055 0.000 0.917 456 D CB -0.088 40.726 40.800 0.024 0.000 0.890 456 D HN 0.435 nan 8.370 nan 0.000 0.532 457 Q N -0.563 119.182 119.800 -0.092 0.000 2.319 457 Q HA 0.179 4.520 4.340 0.002 0.000 0.202 457 Q C -0.506 174.956 176.000 -0.896 0.000 0.896 457 Q CA 0.117 55.636 55.803 -0.473 0.000 0.942 457 Q CB 0.371 28.734 28.738 -0.625 0.000 1.083 457 Q HN 0.312 nan 8.270 nan 0.000 0.510 458 F N 0.340 120.178 119.950 -0.187 0.000 2.565 458 F HA 0.325 4.853 4.527 0.001 0.000 0.313 458 F C -1.505 174.216 175.800 -0.132 0.000 1.091 458 F CA -2.425 55.404 58.000 -0.285 0.000 0.915 458 F CB 1.366 39.852 39.000 -0.856 0.000 1.208 458 F HN -0.256 nan 8.300 nan 0.000 0.453 459 P HA -0.222 nan 4.420 nan 0.000 0.215 459 P C 1.778 179.152 177.300 0.123 0.000 1.163 459 P CA 1.643 64.785 63.100 0.071 0.000 0.894 459 P CB 0.685 32.411 31.700 0.044 0.000 0.791 460 L N -0.828 120.497 121.223 0.170 0.000 2.141 460 L HA -0.053 4.288 4.340 0.002 0.000 0.209 460 L C 2.658 179.721 176.870 0.321 0.000 1.094 460 L CA 1.846 56.802 54.840 0.193 0.000 0.763 460 L CB -1.221 40.905 42.059 0.112 0.000 0.908 460 L HN 0.048 nan 8.230 nan 0.000 0.437 461 G N -0.441 108.552 108.800 0.322 0.000 2.433 461 G HA2 -0.283 3.678 3.960 0.002 0.000 0.216 461 G HA3 -0.283 3.678 3.960 0.002 0.000 0.216 461 G C 1.647 176.710 174.900 0.273 0.000 1.186 461 G CA 0.536 45.828 45.100 0.321 0.000 0.779 461 G HN 0.278 nan 8.290 nan 0.000 0.543 462 R N 0.318 120.924 120.500 0.177 0.000 2.083 462 R HA -0.046 4.295 4.340 0.002 0.000 0.237 462 R C 2.718 179.084 176.300 0.109 0.000 1.137 462 R CA 1.645 57.806 56.100 0.102 0.000 0.951 462 R CB -0.239 30.094 30.300 0.056 0.000 0.851 462 R HN 0.288 nan 8.270 nan 0.000 0.434 463 K N -0.435 120.070 120.400 0.175 0.000 2.103 463 K HA -0.197 4.124 4.320 0.002 0.000 0.207 463 K C 1.873 178.617 176.600 0.240 0.000 1.048 463 K CA 1.484 57.905 56.287 0.223 0.000 0.930 463 K CB -0.274 32.410 32.500 0.307 0.000 0.716 463 K HN 0.088 nan 8.250 nan 0.000 0.444 464 F N 1.995 122.015 119.950 0.117 0.000 2.014 464 F HA -0.188 4.340 4.527 0.002 0.000 0.295 464 F C 1.815 177.417 175.800 -0.329 0.000 1.145 464 F CA 1.365 59.211 58.000 -0.257 0.000 1.178 464 F CB -0.671 38.260 39.000 -0.115 0.000 0.972 464 F HN -0.141 nan 8.300 nan 0.000 0.476 465 L N -0.192 120.812 121.223 -0.364 0.000 2.010 465 L HA -0.289 4.052 4.340 0.002 0.000 0.219 465 L C 2.533 179.164 176.870 -0.397 0.000 1.077 465 L CA 1.585 56.159 54.840 -0.444 0.000 0.773 465 L CB -1.196 40.773 42.059 -0.150 0.000 0.892 465 L HN 0.331 nan 8.230 nan 0.000 0.436 466 L N -0.320 120.759 121.223 -0.239 0.000 1.944 466 L HA -0.305 4.036 4.340 0.002 0.000 0.218 466 L C 2.800 179.494 176.870 -0.294 0.000 1.075 466 L CA 1.994 56.711 54.840 -0.205 0.000 0.767 466 L CB -0.797 41.202 42.059 -0.100 0.000 0.890 466 L HN 0.329 nan 8.230 nan 0.000 0.434 467 Q N -0.298 119.311 119.800 -0.318 0.000 2.096 467 Q HA -0.235 4.106 4.340 0.002 0.000 0.208 467 Q C 2.029 177.719 176.000 -0.516 0.000 0.993 467 Q CA 2.405 57.969 55.803 -0.399 0.000 0.862 467 Q CB -0.441 27.966 28.738 -0.551 0.000 0.915 467 Q HN 0.742 nan 8.270 nan 0.000 0.416 468 S N -1.177 114.090 115.700 -0.721 0.000 2.727 468 S HA 0.132 4.603 4.470 0.002 0.000 0.226 468 S C 1.445 175.770 174.600 -0.458 0.000 0.963 468 S CA 0.890 58.700 58.200 -0.649 0.000 0.950 468 S CB -0.340 62.240 63.200 -1.033 0.000 0.779 468 S HN 0.654 nan 8.310 nan 0.000 0.532 469 G N 0.712 109.219 108.800 -0.488 0.000 3.019 469 G HA2 -0.371 3.590 3.960 0.002 0.000 0.231 469 G HA3 -0.371 3.590 3.960 0.002 0.000 0.231 469 G C 0.081 174.596 174.900 -0.643 0.000 1.225 469 G CA 1.148 45.878 45.100 -0.617 0.000 0.845 469 G HN 0.691 nan 8.290 nan 0.000 0.527 470 Y N 0.000 120.156 120.300 -0.240 0.000 2.660 470 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 470 Y CA 0.000 57.991 58.100 -0.182 0.000 1.940 470 Y CB 0.000 38.380 38.460 -0.133 0.000 1.050 470 Y HN 0.000 nan 8.280 nan 0.000 0.758