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 1ya7_1_F DATA FIRST_RESID 7 DATA SEQUENCE AYDRAITVFS PDGRLFQVEY AREAVKKGST ALGMKFANGV LLISDKKVRS DATA SEQUENCE RLIEQNSIEK IQLIDDYVAA VTSGLVADAR VLVDFARISA QQEKVTYGSL DATA SEQUENCE VNIENLVKRV ADQMQQYTQY GGVRPYGVSL IFAGIDQIGP RLFDCDPAGT DATA SEQUENCE INEYKATAIG SGKDAVVSFL EREYKENLPE KEAVTLGIKA LKSSLEEGEE DATA SEQUENCE LKAPEIASIT VGNKYRIYDQ EEVKKFL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.342 177.584 -0.403 0.000 1.274 7 A CA 0.000 51.832 52.037 -0.342 0.000 0.836 7 A CB 0.000 18.657 19.000 -0.572 0.000 0.831 8 Y N 1.748 122.035 120.300 -0.022 0.000 2.458 8 Y HA 0.178 4.729 4.550 0.000 0.000 0.256 8 Y C 1.135 177.058 175.900 0.039 0.000 1.159 8 Y CA 0.497 58.612 58.100 0.026 0.000 1.261 8 Y CB 0.620 39.129 38.460 0.082 0.000 1.119 8 Y HN 0.469 nan 8.280 nan 0.000 0.524 9 D N -1.207 119.243 120.400 0.083 0.000 2.525 9 D HA 0.081 4.721 4.640 0.000 0.000 0.229 9 D C 1.277 177.622 176.300 0.075 0.000 1.202 9 D CA 0.043 54.080 54.000 0.061 0.000 0.828 9 D CB 0.165 40.969 40.800 0.007 0.000 1.008 9 D HN 0.079 nan 8.370 nan 0.000 0.493 10 R N 0.183 120.711 120.500 0.046 0.000 2.279 10 R HA 0.425 4.766 4.340 0.000 0.000 0.195 10 R C 0.309 176.622 176.300 0.021 0.000 0.905 10 R CA 0.186 56.310 56.100 0.040 0.000 1.044 10 R CB 0.865 31.171 30.300 0.010 0.000 1.056 10 R HN 0.212 nan 8.270 nan 0.000 0.535 11 A N 0.648 123.472 122.820 0.006 0.000 2.374 11 A HA 0.388 4.708 4.320 0.000 0.000 0.305 11 A C 0.549 178.107 177.584 -0.042 0.000 1.053 11 A CA -0.602 51.427 52.037 -0.014 0.000 0.726 11 A CB 1.240 20.232 19.000 -0.013 0.000 1.229 11 A HN 0.061 nan 8.150 nan 0.000 0.431 12 I N 2.434 122.969 120.570 -0.059 0.000 2.454 12 I HA -0.156 4.014 4.170 0.000 0.000 0.254 12 I C 2.183 178.205 176.117 -0.159 0.000 1.156 12 I CA 2.657 63.897 61.300 -0.101 0.000 1.433 12 I CB 0.154 38.110 38.000 -0.074 0.000 1.082 12 I HN 0.710 nan 8.210 nan 0.000 0.432 13 T N -2.547 111.931 114.554 -0.126 0.000 3.129 13 T HA 0.194 4.544 4.350 0.000 0.000 0.251 13 T C 0.534 175.151 174.700 -0.138 0.000 1.117 13 T CA -0.089 61.922 62.100 -0.149 0.000 1.034 13 T CB -0.708 68.105 68.868 -0.091 0.000 0.968 13 T HN -0.017 nan 8.240 nan 0.000 0.526 14 V N 2.485 122.330 119.914 -0.114 0.000 2.347 14 V HA 0.429 4.549 4.120 0.000 0.000 0.280 14 V C -0.330 175.736 176.094 -0.048 0.000 1.021 14 V CA -1.276 61.020 62.300 -0.007 0.000 0.847 14 V CB 0.047 31.917 31.823 0.078 0.000 0.990 14 V HN 0.302 nan 8.190 nan 0.000 0.444 15 F N 3.246 123.226 119.950 0.050 0.000 2.471 15 F HA 0.294 4.821 4.527 0.000 0.000 0.353 15 F C 1.325 177.149 175.800 0.041 0.000 1.113 15 F CA 0.313 58.324 58.000 0.017 0.000 1.262 15 F CB 1.064 40.050 39.000 -0.024 0.000 1.146 15 F HN 0.613 nan 8.300 nan 0.000 0.578 16 S N 3.077 118.898 115.700 0.201 0.000 2.614 16 S HA 0.282 4.752 4.470 0.000 0.000 0.265 16 S C -1.917 172.577 174.600 -0.177 0.000 1.303 16 S CA -1.115 57.046 58.200 -0.066 0.000 1.000 16 S CB 1.207 64.541 63.200 0.224 0.000 0.935 16 S HN 0.393 nan 8.310 nan 0.000 0.551 17 P HA -0.048 nan 4.420 nan 0.000 0.219 17 P C 0.276 177.510 177.300 -0.110 0.000 1.146 17 P CA 1.080 64.038 63.100 -0.236 0.000 0.808 17 P CB -0.039 31.499 31.700 -0.271 0.000 0.779 18 D N -1.905 118.456 120.400 -0.065 0.000 2.340 18 D HA 0.140 4.780 4.640 0.000 0.000 0.220 18 D C 1.368 177.655 176.300 -0.023 0.000 1.039 18 D CA 0.774 54.758 54.000 -0.027 0.000 0.866 18 D CB -0.444 40.363 40.800 0.012 0.000 0.913 18 D HN 0.107 nan 8.370 nan 0.000 0.523 19 G N 1.282 110.084 108.800 0.004 0.000 2.149 19 G HA2 -0.302 3.659 3.960 0.000 0.000 0.235 19 G HA3 -0.302 3.659 3.960 0.000 0.000 0.235 19 G C 0.201 175.217 174.900 0.194 0.000 1.018 19 G CA -0.380 44.757 45.100 0.062 0.000 0.728 19 G HN 0.274 nan 8.290 nan 0.000 0.508 20 R N -1.011 119.534 120.500 0.075 0.000 2.598 20 R HA 0.731 5.071 4.340 0.000 0.000 0.279 20 R C 0.101 176.261 176.300 -0.233 0.000 0.984 20 R CA -0.793 55.192 56.100 -0.192 0.000 0.999 20 R CB 1.110 31.050 30.300 -0.601 0.000 1.114 20 R HN 0.168 nan 8.270 nan 0.000 0.493 21 L N 3.272 124.274 121.223 -0.369 0.000 2.356 21 L HA 0.281 4.621 4.340 0.000 0.000 0.264 21 L C 0.224 176.863 176.870 -0.384 0.000 1.029 21 L CA -0.285 54.344 54.840 -0.353 0.000 0.897 21 L CB 0.629 42.468 42.059 -0.367 0.000 1.256 21 L HN 0.676 nan 8.230 nan 0.000 0.444 22 F N 0.122 119.908 119.950 -0.273 0.000 2.216 22 F HA -0.181 4.347 4.527 0.000 0.000 0.300 22 F C 2.427 177.752 175.800 -0.791 0.000 1.085 22 F CA 1.107 58.794 58.000 -0.523 0.000 1.326 22 F CB -0.031 38.648 39.000 -0.535 0.000 1.027 22 F HN 0.550 nan 8.300 nan 0.000 0.497 23 Q N 0.097 119.696 119.800 -0.334 0.000 2.135 23 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 23 Q C 2.580 178.516 176.000 -0.106 0.000 0.981 23 Q CA 1.424 57.105 55.803 -0.203 0.000 0.856 23 Q CB -0.778 27.913 28.738 -0.079 0.000 0.902 23 Q HN 0.329 nan 8.270 nan 0.000 0.425 24 V N 1.060 120.895 119.914 -0.132 0.000 2.323 24 V HA -0.216 3.904 4.120 0.000 0.000 0.244 24 V C 2.088 178.156 176.094 -0.042 0.000 1.041 24 V CA 1.702 63.960 62.300 -0.070 0.000 1.025 24 V CB -0.546 31.222 31.823 -0.091 0.000 0.656 24 V HN 0.362 nan 8.190 nan 0.000 0.451 25 E N -0.665 119.469 120.200 -0.109 0.000 2.118 25 E HA -0.238 4.112 4.350 0.000 0.000 0.195 25 E C 2.114 178.833 176.600 0.198 0.000 0.992 25 E CA 1.831 58.225 56.400 -0.010 0.000 0.804 25 E CB -0.270 29.384 29.700 -0.077 0.000 0.741 25 E HN 0.754 nan 8.360 nan 0.000 0.458 26 Y N 0.110 120.458 120.300 0.080 0.000 2.314 26 Y HA -0.091 4.459 4.550 0.000 0.000 0.293 26 Y C 2.601 178.530 175.900 0.048 0.000 1.129 26 Y CA -0.106 58.037 58.100 0.072 0.000 1.201 26 Y CB -0.052 38.455 38.460 0.077 0.000 0.999 26 Y HN 0.088 nan 8.280 nan 0.000 0.541 27 A N 0.940 123.876 122.820 0.194 0.000 1.940 27 A HA -0.212 4.108 4.320 0.000 0.000 0.219 27 A C 2.106 179.752 177.584 0.102 0.000 1.176 27 A CA 1.394 53.504 52.037 0.122 0.000 0.631 27 A CB -0.563 18.491 19.000 0.090 0.000 0.814 27 A HN 0.388 nan 8.150 nan 0.000 0.446 28 R N -0.504 120.056 120.500 0.101 0.000 2.189 28 R HA -0.079 4.261 4.340 0.000 0.000 0.223 28 R C 1.687 178.035 176.300 0.079 0.000 1.092 28 R CA 1.074 57.222 56.100 0.080 0.000 0.989 28 R CB -0.113 30.228 30.300 0.069 0.000 0.876 28 R HN 0.512 nan 8.270 nan 0.000 0.457 29 E N 0.469 120.730 120.200 0.102 0.000 2.150 29 E HA -0.108 4.242 4.350 0.000 0.000 0.193 29 E C 1.918 178.547 176.600 0.048 0.000 0.985 29 E CA 1.060 57.505 56.400 0.074 0.000 0.814 29 E CB -0.084 29.660 29.700 0.074 0.000 0.752 29 E HN 0.317 nan 8.360 nan 0.000 0.466 30 A N 1.071 123.923 122.820 0.054 0.000 1.933 30 A HA -0.122 4.198 4.320 0.000 0.000 0.218 30 A C 2.592 180.193 177.584 0.029 0.000 1.175 30 A CA 1.228 53.288 52.037 0.038 0.000 0.628 30 A CB -0.571 18.456 19.000 0.046 0.000 0.814 30 A HN 0.127 nan 8.150 nan 0.000 0.444 31 V N 0.342 120.276 119.914 0.034 0.000 2.295 31 V HA -0.275 3.845 4.120 0.000 0.000 0.246 31 V C 2.305 178.407 176.094 0.012 0.000 1.049 31 V CA 2.273 64.587 62.300 0.022 0.000 1.024 31 V CB -0.710 31.130 31.823 0.027 0.000 0.648 31 V HN 0.550 nan 8.190 nan 0.000 0.447 32 K N 0.030 120.441 120.400 0.018 0.000 2.362 32 K HA -0.206 4.115 4.320 0.000 0.000 0.202 32 K C 1.902 178.504 176.600 0.005 0.000 1.045 32 K CA 1.233 57.527 56.287 0.012 0.000 0.936 32 K CB -0.186 32.326 32.500 0.020 0.000 0.747 32 K HN 0.458 nan 8.250 nan 0.000 0.467 33 K N 0.252 120.655 120.400 0.005 0.000 2.393 33 K HA 0.044 4.364 4.320 0.000 0.000 0.193 33 K C 0.961 177.557 176.600 -0.005 0.000 1.026 33 K CA -0.061 56.226 56.287 -0.000 0.000 1.064 33 K CB 0.666 33.166 32.500 0.001 0.000 0.833 33 K HN 0.100 nan 8.250 nan 0.000 0.521 34 G N 0.513 109.309 108.800 -0.007 0.000 2.572 34 G HA2 0.098 4.058 3.960 0.000 0.000 0.261 34 G HA3 0.098 4.058 3.960 0.000 0.000 0.261 34 G C -0.387 174.501 174.900 -0.021 0.000 1.197 34 G CA -0.527 44.564 45.100 -0.014 0.000 0.870 34 G HN -0.003 nan 8.290 nan 0.000 0.548 35 S N -0.274 115.410 115.700 -0.026 0.000 2.558 35 S HA 0.171 4.641 4.470 0.000 0.000 0.288 35 S C 0.862 175.438 174.600 -0.040 0.000 1.318 35 S CA -0.061 58.120 58.200 -0.032 0.000 1.056 35 S CB 0.477 63.657 63.200 -0.034 0.000 0.853 35 S HN 0.631 nan 8.310 nan 0.000 0.505 36 T N 3.488 118.016 114.554 -0.043 0.000 2.902 36 T HA 0.435 4.785 4.350 0.000 0.000 0.301 36 T C 0.214 174.876 174.700 -0.063 0.000 1.012 36 T CA -0.094 61.974 62.100 -0.052 0.000 1.151 36 T CB 0.377 69.213 68.868 -0.054 0.000 0.946 36 T HN 0.725 nan 8.240 nan 0.000 0.542 37 A N 3.007 125.785 122.820 -0.071 0.000 2.454 37 A HA 0.861 5.181 4.320 0.000 0.000 0.302 37 A C -1.067 176.465 177.584 -0.088 0.000 1.079 37 A CA -0.997 50.992 52.037 -0.080 0.000 0.731 37 A CB 1.200 20.151 19.000 -0.082 0.000 1.299 37 A HN 0.825 nan 8.150 nan 0.000 0.413 38 L N -1.158 120.012 121.223 -0.090 0.000 2.424 38 L HA 1.033 5.373 4.340 0.000 0.000 0.258 38 L C -0.121 176.704 176.870 -0.075 0.000 0.995 38 L CA -0.393 54.391 54.840 -0.094 0.000 0.821 38 L CB 1.769 43.773 42.059 -0.091 0.000 1.383 38 L HN 1.021 nan 8.230 nan 0.000 0.410 39 G N 1.728 110.482 108.800 -0.077 0.000 2.519 39 G HA2 0.778 4.738 3.960 0.000 0.000 0.307 39 G HA3 0.778 4.738 3.960 0.000 0.000 0.307 39 G C -1.221 173.661 174.900 -0.030 0.000 1.266 39 G CA -0.699 44.384 45.100 -0.029 0.000 0.970 39 G HN 1.127 nan 8.290 nan 0.000 0.481 40 M N 0.224 119.850 119.600 0.045 0.000 2.413 40 M HA 0.634 5.114 4.480 0.000 0.000 0.287 40 M C -1.568 174.843 176.300 0.186 0.000 1.186 40 M CA -0.921 54.426 55.300 0.079 0.000 0.927 40 M CB 2.396 35.083 32.600 0.145 0.000 1.715 40 M HN 0.264 nan 8.290 nan 0.000 0.478 41 K N 2.705 123.201 120.400 0.160 0.000 2.218 41 K HA 0.668 4.988 4.320 0.000 0.000 0.276 41 K C -1.080 175.698 176.600 0.296 0.000 1.022 41 K CA -0.138 56.226 56.287 0.128 0.000 0.946 41 K CB 0.836 33.370 32.500 0.056 0.000 1.000 41 K HN 0.567 nan 8.250 nan 0.000 0.468 42 F N -0.851 119.160 119.950 0.101 0.000 2.790 42 F HA 0.665 5.192 4.527 0.000 0.000 0.337 42 F C -0.651 175.174 175.800 0.043 0.000 1.163 42 F CA -1.811 56.232 58.000 0.073 0.000 0.997 42 F CB 0.362 39.397 39.000 0.058 0.000 1.437 42 F HN 0.408 nan 8.300 nan 0.000 0.512 43 A N 2.065 125.035 122.820 0.250 0.000 2.540 43 A HA 0.179 4.500 4.320 0.000 0.000 0.264 43 A C 0.413 177.982 177.584 -0.025 0.000 1.080 43 A CA 0.585 52.684 52.037 0.103 0.000 0.776 43 A CB -1.670 17.422 19.000 0.152 0.000 1.011 43 A HN 0.941 nan 8.150 nan 0.000 0.514 44 N N -0.221 118.412 118.700 -0.113 0.000 2.714 44 N HA -0.167 4.573 4.740 0.000 0.000 0.250 44 N C 0.174 175.492 175.510 -0.321 0.000 1.117 44 N CA 2.009 54.969 53.050 -0.151 0.000 0.719 44 N CB -1.085 37.372 38.487 -0.051 0.000 1.081 44 N HN 1.405 nan 8.380 nan 0.000 0.557 45 G N -2.596 105.796 108.800 -0.679 0.000 2.608 45 G HA2 0.674 4.634 3.960 0.000 0.000 0.291 45 G HA3 0.674 4.634 3.960 0.000 0.000 0.291 45 G C -1.746 172.509 174.900 -1.074 0.000 1.425 45 G CA -0.035 44.441 45.100 -1.039 0.000 0.787 45 G HN 0.445 nan 8.290 nan 0.000 0.484 46 V N -0.179 119.355 119.914 -0.633 0.000 3.012 46 V HA 0.816 4.936 4.120 0.000 0.000 0.307 46 V C -1.396 174.802 176.094 0.173 0.000 1.166 46 V CA -0.617 61.579 62.300 -0.172 0.000 0.974 46 V CB 1.917 33.704 31.823 -0.061 0.000 1.040 46 V HN 1.374 nan 8.190 nan 0.000 0.428 47 L N 4.385 125.786 121.223 0.297 0.000 2.327 47 L HA 0.874 5.214 4.340 0.000 0.000 0.258 47 L C -1.530 175.418 176.870 0.131 0.000 1.024 47 L CA -0.688 54.301 54.840 0.247 0.000 0.825 47 L CB 2.075 44.256 42.059 0.204 0.000 1.386 47 L HN 0.534 nan 8.230 nan 0.000 0.417 48 L N 2.035 123.303 121.223 0.075 0.000 2.408 48 L HA 0.670 5.011 4.340 0.000 0.000 0.268 48 L C -1.001 175.822 176.870 -0.078 0.000 0.986 48 L CA -0.439 54.404 54.840 0.004 0.000 0.820 48 L CB 2.246 44.314 42.059 0.015 0.000 1.303 48 L HN 0.605 nan 8.230 nan 0.000 0.411 49 I N 1.303 121.815 120.570 -0.098 0.000 2.569 49 I HA 0.463 4.633 4.170 0.000 0.000 0.296 49 I C -0.372 175.683 176.117 -0.103 0.000 1.028 49 I CA -0.394 60.828 61.300 -0.130 0.000 1.082 49 I CB 2.263 40.168 38.000 -0.157 0.000 1.264 49 I HN 0.444 nan 8.210 nan 0.000 0.429 50 S N 3.609 119.251 115.700 -0.097 0.000 2.594 50 S HA 0.300 4.770 4.470 0.000 0.000 0.296 50 S C -0.965 173.593 174.600 -0.070 0.000 1.124 50 S CA -0.669 57.483 58.200 -0.081 0.000 1.011 50 S CB 1.134 64.289 63.200 -0.076 0.000 1.016 50 S HN 0.612 nan 8.310 nan 0.000 0.485 51 D N 2.835 123.196 120.400 -0.065 0.000 2.368 51 D HA 0.280 4.920 4.640 0.000 0.000 0.240 51 D C -0.556 175.717 176.300 -0.044 0.000 1.169 51 D CA 0.281 54.249 54.000 -0.053 0.000 0.906 51 D CB 0.640 41.409 40.800 -0.051 0.000 1.187 51 D HN 0.564 nan 8.370 nan 0.000 0.435 52 K N 1.861 122.240 120.400 -0.035 0.000 2.507 52 K HA 0.320 4.640 4.320 0.000 0.000 0.252 52 K C -0.608 175.977 176.600 -0.024 0.000 0.943 52 K CA -1.110 55.160 56.287 -0.029 0.000 0.808 52 K CB 1.834 34.319 32.500 -0.025 0.000 1.142 52 K HN -0.019 nan 8.250 nan 0.000 0.426 53 K N 2.066 122.452 120.400 -0.022 0.000 2.402 53 K HA 0.094 4.414 4.320 0.000 0.000 0.285 53 K C -0.807 175.784 176.600 -0.014 0.000 1.054 53 K CA -0.034 56.243 56.287 -0.017 0.000 1.001 53 K CB 0.514 33.004 32.500 -0.016 0.000 0.946 53 K HN 0.398 nan 8.250 nan 0.000 0.473 54 V N 6.430 126.337 119.914 -0.012 0.000 2.384 54 V HA 0.371 4.492 4.120 0.000 0.000 0.287 54 V C 0.388 176.477 176.094 -0.008 0.000 1.020 54 V CA -0.668 61.626 62.300 -0.010 0.000 0.850 54 V CB 1.283 33.101 31.823 -0.008 0.000 0.987 54 V HN 0.801 nan 8.190 nan 0.000 0.436 55 R N 2.383 122.878 120.500 -0.007 0.000 2.748 55 R HA 0.677 5.017 4.340 0.000 0.000 0.395 55 R C -0.164 176.134 176.300 -0.005 0.000 1.128 55 R CA -0.292 55.804 56.100 -0.006 0.000 1.042 55 R CB 0.985 31.281 30.300 -0.006 0.000 1.392 55 R HN 0.514 nan 8.270 nan 0.000 0.582 56 S N 0.733 116.431 115.700 -0.004 0.000 2.915 56 S HA -0.007 4.463 4.470 0.000 0.000 0.274 56 S C 0.061 174.660 174.600 -0.003 0.000 0.746 56 S CA -0.814 57.384 58.200 -0.003 0.000 0.796 56 S CB 0.493 63.691 63.200 -0.003 0.000 1.004 56 S HN 0.696 nan 8.310 nan 0.000 0.549 57 R N 3.821 124.319 120.500 -0.002 0.000 2.316 57 R HA 0.231 4.572 4.340 0.000 0.000 0.202 57 R C 1.260 177.559 176.300 -0.001 0.000 1.029 57 R CA 0.961 57.060 56.100 -0.001 0.000 1.018 57 R CB -0.385 29.914 30.300 -0.001 0.000 0.888 57 R HN 0.578 nan 8.270 nan 0.000 0.471 58 L N 0.564 121.787 121.223 -0.001 0.000 2.492 58 L HA 0.196 4.536 4.340 0.000 0.000 0.223 58 L C 1.078 177.947 176.870 -0.001 0.000 1.132 58 L CA 0.029 54.868 54.840 -0.001 0.000 0.850 58 L CB -0.084 41.974 42.059 -0.001 0.000 0.966 58 L HN 0.216 nan 8.230 nan 0.000 0.454 59 I N 0.849 121.418 120.570 -0.002 0.000 2.575 59 I HA 0.004 4.174 4.170 0.000 0.000 0.285 59 I C 0.507 176.622 176.117 -0.002 0.000 1.085 59 I CA -0.066 61.233 61.300 -0.003 0.000 1.403 59 I CB 0.977 38.975 38.000 -0.004 0.000 1.409 59 I HN 0.067 nan 8.210 nan 0.000 0.557 60 E N 6.626 126.824 120.200 -0.002 0.000 2.070 60 E HA 0.067 4.418 4.350 0.000 0.000 0.282 60 E C 0.217 176.815 176.600 -0.003 0.000 1.104 60 E CA -0.031 56.368 56.400 -0.002 0.000 0.876 60 E CB 1.079 30.778 29.700 -0.001 0.000 1.055 60 E HN 0.538 nan 8.360 nan 0.000 0.401 61 Q N 1.386 121.185 119.800 -0.002 0.000 2.378 61 Q HA -0.040 4.300 4.340 0.000 0.000 0.205 61 Q C 0.515 176.512 176.000 -0.004 0.000 0.954 61 Q CA 0.545 56.346 55.803 -0.004 0.000 0.901 61 Q CB 0.301 29.038 28.738 -0.002 0.000 0.981 61 Q HN 0.385 nan 8.270 nan 0.000 0.483 62 N N -0.075 118.624 118.700 -0.002 0.000 2.758 62 N HA 0.093 4.834 4.740 0.000 0.000 0.293 62 N C -0.828 174.680 175.510 -0.004 0.000 1.273 62 N CA 0.094 53.144 53.050 -0.001 0.000 1.022 62 N CB 1.127 39.617 38.487 0.004 0.000 1.334 62 N HN -0.154 nan 8.380 nan 0.000 0.519 63 S N 0.659 116.355 115.700 -0.007 0.000 2.543 63 S HA 0.337 4.808 4.470 0.000 0.000 0.274 63 S C -0.468 174.125 174.600 -0.012 0.000 1.149 63 S CA -0.598 57.596 58.200 -0.009 0.000 0.866 63 S CB 0.579 63.776 63.200 -0.006 0.000 1.111 63 S HN 0.196 nan 8.310 nan 0.000 0.457 64 I N 0.926 121.488 120.570 -0.014 0.000 6.833 64 I HA -0.168 4.002 4.170 0.000 0.000 0.126 64 I C 0.295 176.398 176.117 -0.023 0.000 1.810 64 I CA 0.784 62.074 61.300 -0.017 0.000 2.119 64 I CB -2.498 35.494 38.000 -0.013 0.000 3.512 64 I HN 0.728 nan 8.210 nan 0.000 0.194 65 E N 1.734 121.918 120.200 -0.028 0.000 2.392 65 E HA 0.134 4.484 4.350 0.000 0.000 0.259 65 E C 1.338 177.909 176.600 -0.048 0.000 1.108 65 E CA -0.466 55.913 56.400 -0.035 0.000 0.916 65 E CB 0.987 30.666 29.700 -0.034 0.000 0.989 65 E HN 0.192 nan 8.360 nan 0.000 0.432 66 K N 1.036 121.404 120.400 -0.053 0.000 2.116 66 K HA 0.074 4.394 4.320 0.000 0.000 0.203 66 K C 0.526 177.073 176.600 -0.088 0.000 1.052 66 K CA 0.678 56.926 56.287 -0.066 0.000 0.952 66 K CB 0.101 32.564 32.500 -0.062 0.000 0.729 66 K HN 0.477 nan 8.250 nan 0.000 0.446 67 I N 2.784 123.301 120.570 -0.089 0.000 2.342 67 I HA 0.035 4.205 4.170 0.000 0.000 0.291 67 I C -0.038 176.006 176.117 -0.122 0.000 1.010 67 I CA -0.182 61.049 61.300 -0.115 0.000 1.308 67 I CB 0.988 38.922 38.000 -0.109 0.000 1.400 67 I HN -0.065 nan 8.210 nan 0.000 0.488 68 Q N 6.923 126.634 119.800 -0.148 0.000 2.337 68 Q HA 0.492 4.832 4.340 0.000 0.000 0.270 68 Q C -0.816 175.085 176.000 -0.165 0.000 1.043 68 Q CA -0.843 54.882 55.803 -0.130 0.000 0.794 68 Q CB 3.026 31.703 28.738 -0.103 0.000 1.281 68 Q HN 0.590 nan 8.270 nan 0.000 0.446 69 L N 3.512 124.641 121.223 -0.157 0.000 2.410 69 L HA 0.069 4.409 4.340 0.000 0.000 0.273 69 L C 1.268 178.091 176.870 -0.078 0.000 1.144 69 L CA -0.187 54.553 54.840 -0.167 0.000 0.863 69 L CB 0.333 42.309 42.059 -0.138 0.000 1.140 69 L HN 0.565 nan 8.230 nan 0.000 0.463 70 I N 1.190 121.738 120.570 -0.036 0.000 2.429 70 I HA -0.002 4.168 4.170 0.000 0.000 0.247 70 I C 0.829 176.965 176.117 0.032 0.000 1.099 70 I CA 1.043 62.364 61.300 0.035 0.000 1.422 70 I CB -0.837 37.239 38.000 0.128 0.000 1.112 70 I HN 0.691 nan 8.210 nan 0.000 0.430 71 D N -1.150 119.277 120.400 0.045 0.000 3.076 71 D HA 0.094 4.734 4.640 0.000 0.000 0.301 71 D C 0.360 176.660 176.300 -0.001 0.000 1.260 71 D CA -0.399 53.620 54.000 0.033 0.000 1.027 71 D CB 0.192 41.039 40.800 0.079 0.000 1.370 71 D HN -0.275 nan 8.370 nan 0.000 0.602 72 D N -1.572 118.776 120.400 -0.087 0.000 2.269 72 D HA -0.030 4.610 4.640 0.000 0.000 0.208 72 D C 0.638 176.758 176.300 -0.299 0.000 0.963 72 D CA 1.100 54.930 54.000 -0.283 0.000 0.864 72 D CB -0.029 40.444 40.800 -0.544 0.000 0.936 72 D HN 0.387 nan 8.370 nan 0.000 0.505 73 Y N -0.775 119.658 120.300 0.222 0.000 2.481 73 Y HA 0.262 4.812 4.550 0.000 0.000 0.247 73 Y C 0.185 176.299 175.900 0.358 0.000 1.151 73 Y CA -0.317 57.926 58.100 0.238 0.000 1.238 73 Y CB 1.191 39.721 38.460 0.117 0.000 1.179 73 Y HN -0.316 nan 8.280 nan 0.000 0.524 74 V N 0.222 120.393 119.914 0.427 0.000 2.808 74 V HA 0.870 4.990 4.120 0.000 0.000 0.308 74 V C -0.550 175.603 176.094 0.097 0.000 1.099 74 V CA -1.155 61.356 62.300 0.352 0.000 0.920 74 V CB 1.494 33.477 31.823 0.265 0.000 1.014 74 V HN 0.060 nan 8.190 nan 0.000 0.425 75 A N 2.839 125.663 122.820 0.007 0.000 2.556 75 A HA 1.066 5.386 4.320 0.000 0.000 0.294 75 A C -0.653 176.869 177.584 -0.103 0.000 1.091 75 A CA -0.194 51.698 52.037 -0.242 0.000 0.704 75 A CB 2.091 20.615 19.000 -0.794 0.000 1.300 75 A HN 1.758 nan 8.150 nan 0.000 0.406 76 A N -0.219 122.476 122.820 -0.207 0.000 2.469 76 A HA 0.847 5.168 4.320 0.000 0.000 0.299 76 A C -1.186 176.234 177.584 -0.272 0.000 1.098 76 A CA -0.576 51.246 52.037 -0.358 0.000 0.737 76 A CB 1.625 20.237 19.000 -0.646 0.000 1.312 76 A HN 2.098 nan 8.150 nan 0.000 0.414 77 V N 0.963 120.713 119.914 -0.272 0.000 2.789 77 V HA 0.859 4.980 4.120 0.000 0.000 0.311 77 V C -0.196 175.781 176.094 -0.194 0.000 1.073 77 V CA 0.450 62.636 62.300 -0.189 0.000 0.921 77 V CB 2.376 34.119 31.823 -0.132 0.000 1.009 77 V HN 1.560 nan 8.190 nan 0.000 0.426 78 T N 2.055 116.521 114.554 -0.145 0.000 2.916 78 T HA 0.806 5.157 4.350 0.000 0.000 0.292 78 T C -0.613 174.040 174.700 -0.078 0.000 1.064 78 T CA -0.616 61.412 62.100 -0.121 0.000 1.011 78 T CB 1.787 70.586 68.868 -0.115 0.000 1.152 78 T HN 1.035 nan 8.240 nan 0.000 0.510 79 S N -0.333 115.333 115.700 -0.057 0.000 2.536 79 S HA 0.821 5.291 4.470 0.000 0.000 0.271 79 S C 0.039 174.629 174.600 -0.017 0.000 1.134 79 S CA 0.635 58.813 58.200 -0.036 0.000 0.897 79 S CB 0.853 64.032 63.200 -0.035 0.000 1.094 79 S HN 2.245 nan 8.310 nan 0.000 0.473 80 G N 2.531 111.327 108.800 -0.007 0.000 2.297 80 G HA2 -0.022 3.938 3.960 0.000 0.000 0.209 80 G HA3 -0.022 3.938 3.960 0.000 0.000 0.209 80 G C -1.383 173.524 174.900 0.011 0.000 1.267 80 G CA -0.577 44.529 45.100 0.009 0.000 1.127 80 G HN 1.034 nan 8.290 nan 0.000 0.498 81 L N 1.758 122.997 121.223 0.025 0.000 2.534 81 L HA 0.198 4.538 4.340 0.000 0.000 0.271 81 L C 2.315 179.198 176.870 0.022 0.000 1.178 81 L CA 0.011 54.867 54.840 0.026 0.000 0.907 81 L CB 0.840 42.922 42.059 0.039 0.000 1.164 81 L HN 0.716 nan 8.230 nan 0.000 0.482 82 V N 1.237 121.158 119.914 0.012 0.000 2.358 82 V HA -0.229 3.891 4.120 0.000 0.000 0.246 82 V C 2.304 178.405 176.094 0.012 0.000 1.047 82 V CA 1.653 63.956 62.300 0.004 0.000 1.035 82 V CB -1.036 30.786 31.823 -0.002 0.000 0.658 82 V HN 0.922 nan 8.190 nan 0.000 0.452 83 A N 0.617 123.450 122.820 0.022 0.000 1.898 83 A HA -0.201 4.119 4.320 0.000 0.000 0.216 83 A C 1.881 179.495 177.584 0.050 0.000 1.181 83 A CA 1.997 54.051 52.037 0.029 0.000 0.620 83 A CB -0.819 18.198 19.000 0.029 0.000 0.819 83 A HN 0.536 nan 8.150 nan 0.000 0.442 84 D N 0.070 120.512 120.400 0.070 0.000 2.117 84 D HA -0.031 4.609 4.640 0.000 0.000 0.197 84 D C 2.237 178.583 176.300 0.076 0.000 0.987 84 D CA 1.550 55.632 54.000 0.136 0.000 0.829 84 D CB -0.331 40.570 40.800 0.168 0.000 0.961 84 D HN 0.407 nan 8.370 nan 0.000 0.460 85 A N 0.604 123.440 122.820 0.027 0.000 1.908 85 A HA -0.226 4.094 4.320 0.000 0.000 0.218 85 A C 2.150 179.718 177.584 -0.027 0.000 1.181 85 A CA 1.699 53.723 52.037 -0.022 0.000 0.627 85 A CB -0.554 18.427 19.000 -0.031 0.000 0.818 85 A HN 0.122 nan 8.150 nan 0.000 0.445 86 R N -0.451 120.046 120.500 -0.005 0.000 2.096 86 R HA -0.139 4.201 4.340 0.000 0.000 0.240 86 R C 1.988 178.296 176.300 0.014 0.000 1.139 86 R CA 1.973 58.074 56.100 0.001 0.000 0.952 86 R CB -0.503 29.803 30.300 0.010 0.000 0.854 86 R HN 0.321 nan 8.270 nan 0.000 0.436 87 V N 1.275 121.207 119.914 0.030 0.000 2.332 87 V HA -0.257 3.863 4.120 0.000 0.000 0.248 87 V C 2.331 178.433 176.094 0.013 0.000 1.055 87 V CA 1.700 64.029 62.300 0.049 0.000 1.038 87 V CB -0.330 31.555 31.823 0.103 0.000 0.651 87 V HN 0.358 nan 8.190 nan 0.000 0.450 88 L N -0.888 120.288 121.223 -0.078 0.000 2.072 88 L HA -0.100 4.241 4.340 0.000 0.000 0.205 88 L C 2.445 179.343 176.870 0.047 0.000 1.079 88 L CA 0.889 55.657 54.840 -0.120 0.000 0.752 88 L CB -0.511 41.392 42.059 -0.260 0.000 0.906 88 L HN 0.183 nan 8.230 nan 0.000 0.436 89 V N -0.051 119.873 119.914 0.016 0.000 2.343 89 V HA -0.286 3.834 4.120 0.000 0.000 0.247 89 V C 2.131 178.260 176.094 0.059 0.000 1.051 89 V CA 1.847 64.168 62.300 0.034 0.000 1.036 89 V CB -0.524 31.285 31.823 -0.023 0.000 0.654 89 V HN 0.449 nan 8.190 nan 0.000 0.451 90 D N -0.349 120.084 120.400 0.055 0.000 2.104 90 D HA -0.216 4.424 4.640 0.000 0.000 0.194 90 D C 1.926 178.271 176.300 0.074 0.000 0.994 90 D CA 1.534 55.566 54.000 0.054 0.000 0.830 90 D CB -0.434 40.399 40.800 0.057 0.000 0.959 90 D HN 0.466 nan 8.370 nan 0.000 0.452 91 F N 1.768 121.704 119.950 -0.024 0.000 2.095 91 F HA -0.226 4.301 4.527 0.000 0.000 0.298 91 F C 2.277 178.072 175.800 -0.010 0.000 1.104 91 F CA 1.858 59.842 58.000 -0.027 0.000 1.232 91 F CB -0.135 38.826 39.000 -0.066 0.000 0.987 91 F HN -0.054 nan 8.300 nan 0.000 0.475 92 A N 0.479 123.405 122.820 0.176 0.000 1.902 92 A HA -0.185 4.135 4.320 0.000 0.000 0.217 92 A C 2.280 179.856 177.584 -0.015 0.000 1.181 92 A CA 1.731 53.832 52.037 0.106 0.000 0.623 92 A CB -0.732 18.446 19.000 0.296 0.000 0.818 92 A HN 0.468 nan 8.150 nan 0.000 0.443 93 R N -0.540 119.960 120.500 0.000 0.000 2.073 93 R HA -0.091 4.249 4.340 0.000 0.000 0.234 93 R C 1.934 178.190 176.300 -0.075 0.000 1.134 93 R CA 1.553 57.641 56.100 -0.021 0.000 0.952 93 R CB -0.385 29.910 30.300 -0.008 0.000 0.850 93 R HN 0.455 nan 8.270 nan 0.000 0.433 94 I N 0.064 120.557 120.570 -0.129 0.000 2.315 94 I HA -0.198 3.972 4.170 0.000 0.000 0.248 94 I C 2.368 178.357 176.117 -0.214 0.000 1.117 94 I CA 1.277 62.484 61.300 -0.156 0.000 1.404 94 I CB -1.191 36.703 38.000 -0.175 0.000 1.071 94 I HN 0.130 nan 8.210 nan 0.000 0.419 95 S N 0.524 116.018 115.700 -0.344 0.000 2.402 95 S HA -0.054 4.417 4.470 0.000 0.000 0.229 95 S C 2.199 176.701 174.600 -0.164 0.000 1.021 95 S CA 1.214 59.205 58.200 -0.348 0.000 0.974 95 S CB -0.041 62.833 63.200 -0.544 0.000 0.800 95 S HN 0.476 nan 8.310 nan 0.000 0.484 96 A N 1.172 123.926 122.820 -0.108 0.000 1.873 96 A HA -0.080 4.240 4.320 0.000 0.000 0.215 96 A C 2.208 179.780 177.584 -0.020 0.000 1.186 96 A CA 1.310 53.324 52.037 -0.038 0.000 0.616 96 A CB -0.667 18.333 19.000 0.000 0.000 0.823 96 A HN 0.503 nan 8.150 nan 0.000 0.442 97 Q N -0.114 119.666 119.800 -0.033 0.000 2.084 97 Q HA -0.216 4.125 4.340 0.000 0.000 0.202 97 Q C 2.145 178.123 176.000 -0.036 0.000 0.978 97 Q CA 1.830 57.619 55.803 -0.025 0.000 0.844 97 Q CB -0.625 28.094 28.738 -0.031 0.000 0.898 97 Q HN 0.824 nan 8.270 nan 0.000 0.426 98 Q N 0.497 120.259 119.800 -0.063 0.000 2.077 98 Q HA -0.231 4.109 4.340 0.000 0.000 0.206 98 Q C 2.069 178.038 176.000 -0.051 0.000 0.989 98 Q CA 1.754 57.515 55.803 -0.070 0.000 0.853 98 Q CB -0.147 28.535 28.738 -0.094 0.000 0.907 98 Q HN 0.493 nan 8.270 nan 0.000 0.418 99 E N 0.882 121.077 120.200 -0.008 0.000 2.072 99 E HA -0.198 4.152 4.350 0.000 0.000 0.191 99 E C 1.697 178.359 176.600 0.104 0.000 0.985 99 E CA 1.013 57.465 56.400 0.087 0.000 0.801 99 E CB 0.161 29.931 29.700 0.116 0.000 0.750 99 E HN 0.195 nan 8.360 nan 0.000 0.452 100 K N 0.012 120.446 120.400 0.056 0.000 2.057 100 K HA -0.114 4.206 4.320 0.000 0.000 0.207 100 K C 2.157 178.770 176.600 0.022 0.000 1.049 100 K CA 1.388 57.709 56.287 0.056 0.000 0.931 100 K CB -0.029 32.498 32.500 0.045 0.000 0.714 100 K HN 0.041 nan 8.250 nan 0.000 0.440 101 V N 1.173 121.076 119.914 -0.017 0.000 2.343 101 V HA -0.252 3.868 4.120 0.000 0.000 0.247 101 V C 2.124 178.161 176.094 -0.094 0.000 1.051 101 V CA 2.090 64.364 62.300 -0.044 0.000 1.036 101 V CB -0.569 31.222 31.823 -0.052 0.000 0.654 101 V HN 0.410 nan 8.190 nan 0.000 0.451 102 T N -0.921 113.530 114.554 -0.172 0.000 2.737 102 T HA -0.139 4.211 4.350 0.000 0.000 0.265 102 T C 1.558 175.991 174.700 -0.445 0.000 1.038 102 T CA 1.880 63.744 62.100 -0.394 0.000 1.144 102 T CB -0.250 68.221 68.868 -0.662 0.000 0.866 102 T HN 0.560 nan 8.240 nan 0.000 0.434 103 Y N -0.269 120.022 120.300 -0.015 0.000 2.442 103 Y HA 0.449 4.999 4.550 0.000 0.000 0.250 103 Y C 2.003 177.897 175.900 -0.010 0.000 1.113 103 Y CA -0.160 57.932 58.100 -0.013 0.000 1.273 103 Y CB 0.212 38.662 38.460 -0.016 0.000 1.138 103 Y HN 0.327 nan 8.280 nan 0.000 0.522 104 G N 0.430 109.292 108.800 0.104 0.000 2.241 104 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 104 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 104 G C 0.323 175.266 174.900 0.071 0.000 0.998 104 G CA 0.356 45.497 45.100 0.068 0.000 0.621 104 G HN 0.696 nan 8.290 nan 0.000 0.519 105 S N -1.569 114.189 115.700 0.097 0.000 2.636 105 S HA 0.681 5.151 4.470 0.000 0.000 0.268 105 S C -1.120 173.521 174.600 0.067 0.000 1.159 105 S CA -0.392 57.846 58.200 0.064 0.000 0.815 105 S CB 1.922 65.134 63.200 0.021 0.000 1.130 105 S HN 1.168 nan 8.310 nan 0.000 0.471 106 L N 2.750 123.994 121.223 0.036 0.000 2.283 106 L HA 0.509 4.849 4.340 0.000 0.000 0.281 106 L C 0.403 177.259 176.870 -0.024 0.000 1.033 106 L CA -0.498 54.351 54.840 0.016 0.000 0.848 106 L CB 0.915 42.996 42.059 0.037 0.000 1.226 106 L HN 0.767 nan 8.230 nan 0.000 0.429 107 V N 3.308 123.187 119.914 -0.058 0.000 2.323 107 V HA -0.033 4.087 4.120 0.000 0.000 0.244 107 V C 0.785 176.847 176.094 -0.053 0.000 1.041 107 V CA 1.121 63.380 62.300 -0.069 0.000 1.025 107 V CB -0.333 31.428 31.823 -0.102 0.000 0.656 107 V HN 0.756 nan 8.190 nan 0.000 0.451 108 N N -0.397 118.268 118.700 -0.059 0.000 2.531 108 N HA 0.318 5.058 4.740 0.000 0.000 0.268 108 N C 0.423 175.904 175.510 -0.048 0.000 1.023 108 N CA -0.245 52.784 53.050 -0.036 0.000 0.896 108 N CB 1.465 39.924 38.487 -0.047 0.000 1.233 108 N HN 0.147 nan 8.380 nan 0.000 0.512 109 I N 1.719 122.287 120.570 -0.004 0.000 2.399 109 I HA -0.259 3.911 4.170 0.000 0.000 0.254 109 I C 2.061 178.031 176.117 -0.246 0.000 1.146 109 I CA 1.011 62.286 61.300 -0.041 0.000 1.412 109 I CB 0.081 38.143 38.000 0.103 0.000 1.076 109 I HN 0.660 nan 8.210 nan 0.000 0.432 110 E N 1.206 121.248 120.200 -0.264 0.000 2.160 110 E HA -0.261 4.089 4.350 0.000 0.000 0.195 110 E C 1.736 178.084 176.600 -0.419 0.000 0.991 110 E CA 1.716 57.763 56.400 -0.589 0.000 0.810 110 E CB 0.035 29.575 29.700 -0.266 0.000 0.742 110 E HN 0.584 nan 8.360 nan 0.000 0.466 111 N N 0.071 118.623 118.700 -0.246 0.000 2.171 111 N HA -0.130 4.610 4.740 0.000 0.000 0.184 111 N C 1.673 177.071 175.510 -0.187 0.000 1.021 111 N CA 0.822 53.764 53.050 -0.181 0.000 0.854 111 N CB -0.170 38.244 38.487 -0.121 0.000 0.994 111 N HN 0.092 nan 8.380 nan 0.000 0.426 112 L N 0.811 121.908 121.223 -0.210 0.000 2.012 112 L HA -0.118 4.222 4.340 0.000 0.000 0.210 112 L C 1.755 178.405 176.870 -0.367 0.000 1.073 112 L CA 1.509 56.211 54.840 -0.231 0.000 0.748 112 L CB -0.576 41.352 42.059 -0.218 0.000 0.891 112 L HN 0.008 nan 8.230 nan 0.000 0.431 113 V N -0.285 119.286 119.914 -0.572 0.000 2.343 113 V HA -0.291 3.829 4.120 0.000 0.000 0.247 113 V C 2.609 178.469 176.094 -0.389 0.000 1.051 113 V CA 2.058 63.916 62.300 -0.737 0.000 1.036 113 V CB -0.689 30.579 31.823 -0.924 0.000 0.654 113 V HN 0.473 nan 8.190 nan 0.000 0.451 114 K N -0.188 120.030 120.400 -0.303 0.000 2.097 114 K HA -0.163 4.157 4.320 0.000 0.000 0.206 114 K C 2.366 178.922 176.600 -0.073 0.000 1.049 114 K CA 1.391 57.582 56.287 -0.159 0.000 0.933 114 K CB -0.239 32.180 32.500 -0.135 0.000 0.717 114 K HN 0.425 nan 8.250 nan 0.000 0.442 115 R N 0.412 120.886 120.500 -0.044 0.000 2.096 115 R HA -0.085 4.255 4.340 0.000 0.000 0.235 115 R C 2.299 178.709 176.300 0.183 0.000 1.127 115 R CA 1.122 57.278 56.100 0.094 0.000 0.968 115 R CB -0.376 29.995 30.300 0.118 0.000 0.861 115 R HN 0.015 nan 8.270 nan 0.000 0.440 116 V N 0.996 120.980 119.914 0.118 0.000 2.358 116 V HA -0.201 3.919 4.120 0.000 0.000 0.246 116 V C 2.434 178.476 176.094 -0.087 0.000 1.047 116 V CA 1.953 64.286 62.300 0.056 0.000 1.035 116 V CB -0.646 31.241 31.823 0.106 0.000 0.658 116 V HN 0.380 nan 8.190 nan 0.000 0.452 117 A N -0.283 122.505 122.820 -0.053 0.000 1.969 117 A HA -0.202 4.118 4.320 0.000 0.000 0.218 117 A C 1.956 179.526 177.584 -0.024 0.000 1.169 117 A CA 1.755 53.772 52.037 -0.034 0.000 0.635 117 A CB -0.490 18.496 19.000 -0.024 0.000 0.810 117 A HN 0.531 nan 8.150 nan 0.000 0.445 118 D N -0.799 119.590 120.400 -0.017 0.000 2.144 118 D HA -0.136 4.504 4.640 0.000 0.000 0.200 118 D C 2.058 178.362 176.300 0.006 0.000 0.978 118 D CA 1.642 55.651 54.000 0.015 0.000 0.833 118 D CB -0.343 40.479 40.800 0.037 0.000 0.961 118 D HN 0.580 nan 8.370 nan 0.000 0.470 119 Q N 0.329 120.061 119.800 -0.114 0.000 2.096 119 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 119 Q C 2.054 178.018 176.000 -0.059 0.000 0.982 119 Q CA 1.429 57.096 55.803 -0.226 0.000 0.850 119 Q CB -0.190 28.056 28.738 -0.820 0.000 0.901 119 Q HN 0.259 nan 8.270 nan 0.000 0.422 120 M N -0.423 119.123 119.600 -0.091 0.000 2.132 120 M HA -0.163 4.317 4.480 0.000 0.000 0.263 120 M C 2.329 178.735 176.300 0.178 0.000 1.065 120 M CA 1.587 56.935 55.300 0.080 0.000 1.122 120 M CB -0.387 32.210 32.600 -0.005 0.000 1.365 120 M HN 0.264 nan 8.290 nan 0.000 0.411 121 Q N 1.076 120.944 119.800 0.114 0.000 2.077 121 Q HA -0.257 4.083 4.340 0.000 0.000 0.206 121 Q C 1.834 177.941 176.000 0.178 0.000 0.989 121 Q CA 1.940 57.813 55.803 0.116 0.000 0.853 121 Q CB -0.334 28.451 28.738 0.079 0.000 0.907 121 Q HN 0.601 nan 8.270 nan 0.000 0.418 122 Q N -0.954 118.997 119.800 0.251 0.000 2.112 122 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 122 Q C 1.226 177.452 176.000 0.376 0.000 0.987 122 Q CA 1.414 57.429 55.803 0.354 0.000 0.858 122 Q CB -0.075 28.867 28.738 0.339 0.000 0.905 122 Q HN 0.448 nan 8.270 nan 0.000 0.420 123 Y N -0.482 119.895 120.300 0.128 0.000 2.519 123 Y HA -0.033 4.517 4.550 0.000 0.000 0.311 123 Y C 1.744 177.660 175.900 0.027 0.000 1.207 123 Y CA 1.065 59.199 58.100 0.056 0.000 1.289 123 Y CB 0.047 38.484 38.460 -0.040 0.000 1.059 123 Y HN 0.161 nan 8.280 nan 0.000 0.507 124 T N -5.015 109.622 114.554 0.138 0.000 3.040 124 T HA 0.087 4.437 4.350 0.000 0.000 0.266 124 T C 1.236 175.893 174.700 -0.070 0.000 1.005 124 T CA -0.002 62.109 62.100 0.018 0.000 0.906 124 T CB 0.237 69.106 68.868 0.002 0.000 1.082 124 T HN 0.314 nan 8.240 nan 0.000 0.531 125 Q N -0.312 119.443 119.800 -0.074 0.000 2.280 125 Q HA 0.334 4.674 4.340 0.000 0.000 0.228 125 Q C -1.008 174.682 176.000 -0.516 0.000 0.857 125 Q CA -0.311 55.313 55.803 -0.299 0.000 0.939 125 Q CB 0.572 29.094 28.738 -0.360 0.000 1.114 125 Q HN 0.654 nan 8.270 nan 0.000 0.514 126 Y N -0.579 119.662 120.300 -0.098 0.000 2.341 126 Y HA 0.563 5.113 4.550 0.000 0.000 0.338 126 Y C 0.729 176.559 175.900 -0.117 0.000 0.965 126 Y CA -1.003 57.031 58.100 -0.109 0.000 1.108 126 Y CB 1.620 39.994 38.460 -0.143 0.000 1.180 126 Y HN 0.022 nan 8.280 nan 0.000 0.458 127 G N 0.711 109.530 108.800 0.031 0.000 2.562 127 G HA2 0.334 4.295 3.960 0.000 0.000 0.233 127 G HA3 0.334 4.295 3.960 0.000 0.000 0.233 127 G C 0.953 175.847 174.900 -0.010 0.000 1.266 127 G CA 0.311 45.410 45.100 -0.001 0.000 0.852 127 G HN 1.387 nan 8.290 nan 0.000 0.581 128 G N -1.136 107.647 108.800 -0.029 0.000 2.159 128 G HA2 -0.058 3.902 3.960 0.000 0.000 0.256 128 G HA3 -0.058 3.902 3.960 0.000 0.000 0.256 128 G C 0.136 174.991 174.900 -0.075 0.000 0.977 128 G CA 0.536 45.611 45.100 -0.043 0.000 0.652 128 G HN 1.673 nan 8.290 nan 0.000 0.531 129 V N -0.267 119.590 119.914 -0.095 0.000 2.876 129 V HA 0.812 4.932 4.120 0.000 0.000 0.312 129 V C 0.318 176.369 176.094 -0.072 0.000 1.085 129 V CA -0.875 61.340 62.300 -0.142 0.000 0.945 129 V CB 1.797 33.399 31.823 -0.368 0.000 1.017 129 V HN 0.723 nan 8.190 nan 0.000 0.428 130 R N 2.528 123.006 120.500 -0.037 0.000 2.598 130 R HA 0.758 5.098 4.340 0.000 0.000 0.279 130 R C -2.865 173.440 176.300 0.008 0.000 0.984 130 R CA -1.837 54.255 56.100 -0.012 0.000 0.999 130 R CB 0.714 31.009 30.300 -0.009 0.000 1.114 130 R HN 0.405 nan 8.270 nan 0.000 0.493 131 P HA -0.032 nan 4.420 nan 0.000 0.270 131 P C -1.120 176.151 177.300 -0.048 0.000 1.223 131 P CA -0.085 63.041 63.100 0.042 0.000 0.785 131 P CB 0.185 31.925 31.700 0.066 0.000 0.923 132 Y N -0.251 120.057 120.300 0.012 0.000 2.442 132 Y HA 0.298 4.848 4.550 0.000 0.000 0.330 132 Y C 1.898 177.797 175.900 -0.001 0.000 1.129 132 Y CA 0.281 58.363 58.100 -0.029 0.000 1.365 132 Y CB -0.078 38.323 38.460 -0.099 0.000 1.233 132 Y HN 0.401 nan 8.280 nan 0.000 0.529 133 G N 3.318 112.202 108.800 0.140 0.000 3.541 133 G HA2 0.408 4.368 3.960 0.000 0.000 0.253 133 G HA3 0.408 4.368 3.960 0.000 0.000 0.253 133 G C -0.868 174.080 174.900 0.080 0.000 1.017 133 G CA -0.095 45.062 45.100 0.095 0.000 1.832 133 G HN 0.400 nan 8.290 nan 0.000 0.649 134 V N -0.218 119.747 119.914 0.084 0.000 2.888 134 V HA 0.564 4.684 4.120 0.000 0.000 0.309 134 V C -0.280 175.830 176.094 0.026 0.000 1.114 134 V CA -0.793 61.531 62.300 0.040 0.000 0.940 134 V CB 2.213 34.047 31.823 0.019 0.000 1.021 134 V HN 0.282 nan 8.190 nan 0.000 0.426 135 S N 3.688 119.391 115.700 0.005 0.000 2.532 135 S HA 0.906 5.376 4.470 0.000 0.000 0.301 135 S C -0.964 173.609 174.600 -0.044 0.000 1.083 135 S CA -0.522 57.679 58.200 0.001 0.000 1.025 135 S CB 1.559 64.763 63.200 0.007 0.000 1.056 135 S HN 0.473 nan 8.310 nan 0.000 0.494 136 L N 2.296 123.496 121.223 -0.040 0.000 2.401 136 L HA 0.634 4.974 4.340 0.000 0.000 0.266 136 L C -0.940 175.872 176.870 -0.098 0.000 0.991 136 L CA -0.315 54.426 54.840 -0.165 0.000 0.818 136 L CB 1.428 43.294 42.059 -0.322 0.000 1.321 136 L HN 0.544 nan 8.230 nan 0.000 0.413 137 I N 2.082 122.549 120.570 -0.173 0.000 2.354 137 I HA 0.419 4.589 4.170 0.000 0.000 0.292 137 I C -0.903 175.116 176.117 -0.163 0.000 0.989 137 I CA -0.219 61.053 61.300 -0.047 0.000 1.188 137 I CB 1.074 39.052 38.000 -0.036 0.000 1.342 137 I HN 0.334 nan 8.210 nan 0.000 0.457 138 F N 4.744 124.778 119.950 0.140 0.000 2.421 138 F HA 0.750 5.277 4.527 0.000 0.000 0.337 138 F C 0.426 176.349 175.800 0.204 0.000 1.105 138 F CA -0.553 57.541 58.000 0.157 0.000 1.049 138 F CB 1.673 40.776 39.000 0.171 0.000 1.139 138 F HN 0.425 nan 8.300 nan 0.000 0.479 139 A N 1.909 124.946 122.820 0.362 0.000 2.455 139 A HA 0.917 5.237 4.320 0.000 0.000 0.300 139 A C -0.468 177.354 177.584 0.397 0.000 1.040 139 A CA -0.102 52.125 52.037 0.318 0.000 0.697 139 A CB 1.500 20.651 19.000 0.253 0.000 1.265 139 A HN 1.108 nan 8.150 nan 0.000 0.407 140 G N 0.271 109.252 108.800 0.301 0.000 2.427 140 G HA2 0.518 4.478 3.960 0.000 0.000 0.306 140 G HA3 0.518 4.478 3.960 0.000 0.000 0.306 140 G C -1.797 173.185 174.900 0.137 0.000 1.280 140 G CA -0.560 44.708 45.100 0.281 0.000 0.837 140 G HN 0.769 nan 8.290 nan 0.000 0.482 141 I N 2.062 122.706 120.570 0.124 0.000 2.406 141 I HA 0.459 4.629 4.170 0.000 0.000 0.290 141 I C -0.765 175.372 176.117 0.034 0.000 0.999 141 I CA -0.640 60.688 61.300 0.046 0.000 1.124 141 I CB 1.031 39.030 38.000 -0.001 0.000 1.289 141 I HN 0.801 nan 8.210 nan 0.000 0.441 142 D N 4.122 124.528 120.400 0.010 0.000 2.723 142 D HA 0.234 4.874 4.640 0.000 0.000 0.247 142 D C 0.365 176.635 176.300 -0.049 0.000 1.134 142 D CA -0.466 53.521 54.000 -0.022 0.000 1.099 142 D CB 0.547 41.355 40.800 0.013 0.000 1.287 142 D HN 0.387 nan 8.370 nan 0.000 0.634 143 Q N -0.865 118.905 119.800 -0.050 0.000 2.488 143 Q HA 0.110 4.450 4.340 0.000 0.000 0.211 143 Q C 1.408 177.386 176.000 -0.037 0.000 0.967 143 Q CA 0.487 56.258 55.803 -0.053 0.000 0.926 143 Q CB 0.104 28.808 28.738 -0.056 0.000 0.992 143 Q HN 0.429 nan 8.270 nan 0.000 0.506 144 I N -1.136 119.421 120.570 -0.022 0.000 2.731 144 I HA 0.120 4.290 4.170 0.000 0.000 0.260 144 I C 1.228 177.332 176.117 -0.021 0.000 1.138 144 I CA 1.144 62.435 61.300 -0.015 0.000 1.461 144 I CB -0.082 37.921 38.000 0.005 0.000 1.128 144 I HN 0.235 nan 8.210 nan 0.000 0.438 145 G N 0.831 109.618 108.800 -0.022 0.000 2.302 145 G HA2 0.010 3.970 3.960 0.000 0.000 0.264 145 G HA3 0.010 3.970 3.960 0.000 0.000 0.264 145 G C -3.098 171.782 174.900 -0.033 0.000 1.335 145 G CA -0.846 44.233 45.100 -0.036 0.000 0.982 145 G HN -0.159 nan 8.290 nan 0.000 0.473 146 P HA 0.523 nan 4.420 nan 0.000 0.276 146 P C -0.710 176.565 177.300 -0.042 0.000 1.230 146 P CA -0.074 62.986 63.100 -0.066 0.000 0.776 146 P CB 0.766 32.379 31.700 -0.146 0.000 0.888 147 R N 2.478 122.979 120.500 0.002 0.000 2.744 147 R HA 0.723 5.063 4.340 0.000 0.000 0.279 147 R C -1.296 175.006 176.300 0.004 0.000 0.977 147 R CA -1.049 55.042 56.100 -0.016 0.000 0.906 147 R CB 1.677 32.071 30.300 0.157 0.000 1.197 147 R HN 0.401 nan 8.270 nan 0.000 0.463 148 L N 2.232 123.349 121.223 -0.177 0.000 2.482 148 L HA 0.583 4.923 4.340 0.000 0.000 0.269 148 L C -1.766 174.989 176.870 -0.191 0.000 0.967 148 L CA -0.300 54.514 54.840 -0.043 0.000 0.851 148 L CB 1.297 43.354 42.059 -0.003 0.000 1.242 148 L HN 0.537 nan 8.230 nan 0.000 0.404 149 F N 2.376 122.471 119.950 0.242 0.000 2.593 149 F HA 0.673 5.200 4.527 0.000 0.000 0.320 149 F C -0.293 175.701 175.800 0.323 0.000 1.060 149 F CA -0.427 57.738 58.000 0.275 0.000 0.940 149 F CB 2.053 41.176 39.000 0.205 0.000 1.268 149 F HN 0.614 nan 8.300 nan 0.000 0.475 150 D N -0.231 120.504 120.400 0.560 0.000 2.533 150 D HA 0.573 5.213 4.640 0.000 0.000 0.247 150 D C -1.501 175.007 176.300 0.347 0.000 1.056 150 D CA -0.760 53.472 54.000 0.387 0.000 1.054 150 D CB 1.804 42.744 40.800 0.234 0.000 1.400 150 D HN 0.663 nan 8.370 nan 0.000 0.533 151 C N 1.786 121.234 119.300 0.247 0.000 2.871 151 C HA 0.581 5.041 4.460 0.000 0.000 0.378 151 C C -1.603 173.462 174.990 0.125 0.000 1.052 151 C CA -0.434 58.701 59.018 0.195 0.000 1.250 151 C CB 0.428 28.323 27.740 0.257 0.000 1.689 151 C HN 0.794 nan 8.230 nan 0.000 0.506 152 D N 4.777 125.236 120.400 0.098 0.000 2.494 152 D HA 0.541 5.181 4.640 0.000 0.000 0.259 152 D C -2.143 174.195 176.300 0.065 0.000 1.109 152 D CA -1.637 52.406 54.000 0.073 0.000 1.040 152 D CB 0.841 41.682 40.800 0.070 0.000 1.175 152 D HN 0.235 nan 8.370 nan 0.000 0.584 153 P HA -0.012 nan 4.420 nan 0.000 0.219 153 P C 0.900 178.247 177.300 0.079 0.000 1.146 153 P CA 2.115 65.265 63.100 0.083 0.000 0.808 153 P CB -0.007 31.740 31.700 0.079 0.000 0.779 154 A N -0.962 121.891 122.820 0.055 0.000 2.206 154 A HA 0.368 4.688 4.320 0.000 0.000 0.211 154 A C 1.709 179.322 177.584 0.050 0.000 1.158 154 A CA 0.851 52.913 52.037 0.042 0.000 0.761 154 A CB -1.319 17.694 19.000 0.020 0.000 0.801 154 A HN 0.246 nan 8.150 nan 0.000 0.473 155 G N -1.113 107.719 108.800 0.053 0.000 2.143 155 G HA2 -0.230 3.730 3.960 0.000 0.000 0.248 155 G HA3 -0.230 3.730 3.960 0.000 0.000 0.248 155 G C 0.311 175.237 174.900 0.043 0.000 0.991 155 G CA 0.465 45.590 45.100 0.043 0.000 0.689 155 G HN 0.576 nan 8.290 nan 0.000 0.522 156 T N 1.453 116.038 114.554 0.052 0.000 2.779 156 T HA 0.512 4.862 4.350 0.000 0.000 0.296 156 T C 0.877 175.628 174.700 0.085 0.000 0.938 156 T CA 0.621 62.756 62.100 0.058 0.000 1.119 156 T CB 0.804 69.705 68.868 0.056 0.000 0.891 156 T HN 0.874 nan 8.240 nan 0.000 0.526 157 I N 1.390 122.010 120.570 0.083 0.000 2.693 157 I HA 0.742 4.912 4.170 0.000 0.000 0.303 157 I C -0.617 175.582 176.117 0.138 0.000 1.025 157 I CA -1.063 60.318 61.300 0.134 0.000 1.086 157 I CB 2.209 40.262 38.000 0.089 0.000 1.268 157 I HN 0.421 nan 8.210 nan 0.000 0.440 158 N N 2.381 121.198 118.700 0.195 0.000 2.277 158 N HA 0.315 5.055 4.740 0.000 0.000 0.286 158 N C -1.717 173.749 175.510 -0.073 0.000 1.140 158 N CA -0.814 52.223 53.050 -0.022 0.000 0.799 158 N CB 2.486 40.832 38.487 -0.235 0.000 1.596 158 N HN 0.700 nan 8.380 nan 0.000 0.473 159 E N 1.347 121.359 120.200 -0.314 0.000 2.191 159 E HA 0.362 4.712 4.350 0.000 0.000 0.278 159 E C -1.369 174.859 176.600 -0.620 0.000 0.972 159 E CA -0.344 55.730 56.400 -0.544 0.000 0.804 159 E CB 0.917 30.262 29.700 -0.592 0.000 1.110 159 E HN 0.450 nan 8.360 nan 0.000 0.394 160 Y N 1.571 121.717 120.300 -0.257 0.000 2.605 160 Y HA 0.279 4.829 4.550 0.000 0.000 0.343 160 Y C 0.819 176.614 175.900 -0.175 0.000 1.036 160 Y CA -0.757 57.241 58.100 -0.170 0.000 1.065 160 Y CB 1.790 40.170 38.460 -0.134 0.000 1.288 160 Y HN 0.433 nan 8.280 nan 0.000 0.481 161 K N 0.949 121.365 120.400 0.027 0.000 2.244 161 K HA 0.530 4.850 4.320 0.000 0.000 0.200 161 K C -0.285 176.180 176.600 -0.224 0.000 1.052 161 K CA 0.663 56.915 56.287 -0.060 0.000 0.980 161 K CB 0.680 33.164 32.500 -0.028 0.000 0.838 161 K HN 0.548 nan 8.250 nan 0.000 0.481 162 A N 0.330 122.981 122.820 -0.281 0.000 2.574 162 A HA 0.641 4.961 4.320 0.000 0.000 0.297 162 A C -0.928 176.485 177.584 -0.286 0.000 1.062 162 A CA -0.497 51.330 52.037 -0.351 0.000 0.686 162 A CB 2.076 20.651 19.000 -0.709 0.000 1.285 162 A HN -0.055 nan 8.150 nan 0.000 0.403 163 T N -0.837 113.527 114.554 -0.316 0.000 2.733 163 T HA 0.776 5.126 4.350 0.000 0.000 0.312 163 T C -1.466 173.059 174.700 -0.291 0.000 1.590 163 T CA 0.435 62.254 62.100 -0.469 0.000 1.005 163 T CB 1.427 69.653 68.868 -1.071 0.000 1.528 163 T HN 2.389 nan 8.240 nan 0.000 0.496 164 A N 1.453 124.112 122.820 -0.268 0.000 2.594 164 A HA 0.938 5.258 4.320 0.000 0.000 0.291 164 A C -1.235 176.267 177.584 -0.137 0.000 1.105 164 A CA -0.790 51.150 52.037 -0.162 0.000 0.694 164 A CB 1.136 20.068 19.000 -0.113 0.000 1.291 164 A HN 1.201 nan 8.150 nan 0.000 0.410 165 I N -2.098 118.414 120.570 -0.097 0.000 3.074 165 I HA 0.948 5.118 4.170 0.000 0.000 0.310 165 I C 0.330 176.416 176.117 -0.052 0.000 1.153 165 I CA -0.347 60.913 61.300 -0.068 0.000 0.993 165 I CB 2.030 39.993 38.000 -0.062 0.000 1.237 165 I HN 2.049 nan 8.210 nan 0.000 0.443 166 G N 2.621 111.400 108.800 -0.035 0.000 2.582 166 G HA2 -0.187 3.773 3.960 0.000 0.000 0.222 166 G HA3 -0.187 3.773 3.960 0.000 0.000 0.222 166 G C 0.354 175.241 174.900 -0.021 0.000 1.311 166 G CA 0.101 45.185 45.100 -0.028 0.000 0.915 166 G HN 1.401 nan 8.290 nan 0.000 0.528 167 S N -0.848 114.840 115.700 -0.019 0.000 2.368 167 S HA 0.124 4.594 4.470 0.000 0.000 0.225 167 S C 2.349 176.940 174.600 -0.014 0.000 1.030 167 S CA 2.064 60.256 58.200 -0.013 0.000 0.999 167 S CB -0.460 62.733 63.200 -0.011 0.000 0.844 167 S HN 2.180 nan 8.310 nan 0.000 0.459 168 G N 1.249 110.035 108.800 -0.023 0.000 3.124 168 G HA2 0.086 4.046 3.960 0.000 0.000 0.212 168 G HA3 0.086 4.046 3.960 0.000 0.000 0.212 168 G C 1.033 175.919 174.900 -0.024 0.000 1.181 168 G CA 0.046 45.132 45.100 -0.024 0.000 0.803 168 G HN 0.549 nan 8.290 nan 0.000 0.529 169 K N 0.694 121.079 120.400 -0.025 0.000 2.020 169 K HA -0.170 4.151 4.320 0.000 0.000 0.212 169 K C 1.746 178.336 176.600 -0.016 0.000 1.050 169 K CA 1.776 58.045 56.287 -0.031 0.000 0.929 169 K CB -0.084 32.398 32.500 -0.030 0.000 0.714 169 K HN 0.116 nan 8.250 nan 0.000 0.443 170 D N 0.171 120.570 120.400 -0.002 0.000 2.104 170 D HA -0.163 4.478 4.640 0.000 0.000 0.194 170 D C 1.803 178.118 176.300 0.026 0.000 0.994 170 D CA 1.502 55.510 54.000 0.012 0.000 0.830 170 D CB -0.289 40.521 40.800 0.016 0.000 0.959 170 D HN 0.404 nan 8.370 nan 0.000 0.452 171 A N 0.585 123.421 122.820 0.027 0.000 1.873 171 A HA -0.123 4.197 4.320 0.000 0.000 0.215 171 A C 2.573 180.203 177.584 0.076 0.000 1.186 171 A CA 1.260 53.327 52.037 0.050 0.000 0.616 171 A CB -0.802 18.217 19.000 0.032 0.000 0.823 171 A HN 0.139 nan 8.150 nan 0.000 0.442 172 V N -0.310 119.622 119.914 0.030 0.000 2.332 172 V HA -0.239 3.881 4.120 0.000 0.000 0.248 172 V C 2.572 178.708 176.094 0.070 0.000 1.055 172 V CA 2.054 64.368 62.300 0.023 0.000 1.038 172 V CB -0.736 31.062 31.823 -0.040 0.000 0.651 172 V HN 0.372 nan 8.190 nan 0.000 0.450 173 V N -0.511 119.422 119.914 0.032 0.000 2.358 173 V HA -0.222 3.898 4.120 0.000 0.000 0.246 173 V C 2.555 178.687 176.094 0.065 0.000 1.047 173 V CA 2.129 64.443 62.300 0.023 0.000 1.035 173 V CB -0.591 31.226 31.823 -0.011 0.000 0.658 173 V HN 0.542 nan 8.190 nan 0.000 0.452 174 S N -0.120 115.625 115.700 0.075 0.000 2.369 174 S HA -0.276 4.194 4.470 0.000 0.000 0.225 174 S C 1.783 176.447 174.600 0.107 0.000 1.043 174 S CA 2.387 60.634 58.200 0.079 0.000 1.074 174 S CB -0.566 62.682 63.200 0.080 0.000 0.962 174 S HN 0.568 nan 8.310 nan 0.000 0.433 175 F N 2.102 122.059 119.950 0.012 0.000 2.043 175 F HA -0.159 4.368 4.527 0.000 0.000 0.297 175 F C 1.995 177.819 175.800 0.040 0.000 1.121 175 F CA 1.530 59.543 58.000 0.022 0.000 1.199 175 F CB -0.529 38.481 39.000 0.016 0.000 0.968 175 F HN 0.101 nan 8.300 nan 0.000 0.478 176 L N -0.145 121.289 121.223 0.351 0.000 2.127 176 L HA -0.248 4.092 4.340 0.000 0.000 0.211 176 L C 2.409 179.370 176.870 0.151 0.000 1.089 176 L CA 1.755 56.749 54.840 0.257 0.000 0.757 176 L CB -0.749 41.400 42.059 0.150 0.000 0.899 176 L HN 0.284 nan 8.230 nan 0.000 0.434 177 E N -0.199 120.050 120.200 0.082 0.000 2.152 177 E HA -0.170 4.180 4.350 0.000 0.000 0.192 177 E C 2.326 178.944 176.600 0.029 0.000 0.983 177 E CA 0.678 57.113 56.400 0.059 0.000 0.818 177 E CB 0.229 29.953 29.700 0.040 0.000 0.758 177 E HN 0.389 nan 8.360 nan 0.000 0.467 178 R N 0.021 120.498 120.500 -0.038 0.000 2.057 178 R HA 0.006 4.346 4.340 0.000 0.000 0.224 178 R C 1.896 178.133 176.300 -0.106 0.000 1.136 178 R CA 0.978 57.020 56.100 -0.097 0.000 0.968 178 R CB 0.152 30.340 30.300 -0.186 0.000 0.863 178 R HN 0.039 nan 8.270 nan 0.000 0.433 179 E N -0.315 119.788 120.200 -0.162 0.000 2.447 179 E HA -0.038 4.312 4.350 0.000 0.000 0.195 179 E C -0.420 176.199 176.600 0.032 0.000 1.028 179 E CA 0.010 56.327 56.400 -0.138 0.000 0.876 179 E CB 0.237 29.737 29.700 -0.333 0.000 0.885 179 E HN 0.195 nan 8.360 nan 0.000 0.500 180 Y N 2.333 122.632 120.300 -0.001 0.000 2.377 180 Y HA 0.129 4.679 4.550 0.000 0.000 0.330 180 Y C -0.181 175.738 175.900 0.031 0.000 1.108 180 Y CA 0.072 58.197 58.100 0.042 0.000 1.308 180 Y CB 0.446 38.941 38.460 0.057 0.000 1.216 180 Y HN -0.331 nan 8.280 nan 0.000 0.518 181 K N 4.976 124.892 120.400 -0.807 0.000 2.378 181 K HA 0.260 4.580 4.320 0.000 0.000 0.252 181 K C -0.879 175.191 176.600 -0.883 0.000 0.931 181 K CA -0.951 54.965 56.287 -0.619 0.000 0.794 181 K CB 2.026 34.360 32.500 -0.276 0.000 1.181 181 K HN 0.678 nan 8.250 nan 0.000 0.425 182 E N 1.620 121.561 120.200 -0.432 0.000 2.404 182 E HA 0.013 4.363 4.350 0.000 0.000 0.261 182 E C -0.286 176.259 176.600 -0.092 0.000 1.074 182 E CA 0.063 56.359 56.400 -0.173 0.000 0.917 182 E CB 0.309 30.010 29.700 0.001 0.000 0.965 182 E HN 0.458 nan 8.360 nan 0.000 0.433 183 N N 1.216 119.922 118.700 0.009 0.000 2.735 183 N HA -0.221 4.519 4.740 0.000 0.000 0.248 183 N C -0.817 174.724 175.510 0.052 0.000 1.083 183 N CA 0.621 53.700 53.050 0.048 0.000 0.703 183 N CB -1.218 37.284 38.487 0.025 0.000 1.005 183 N HN 0.424 nan 8.380 nan 0.000 0.550 184 L N 0.750 122.005 121.223 0.053 0.000 2.467 184 L HA 0.242 4.582 4.340 0.000 0.000 0.270 184 L C -1.347 175.597 176.870 0.123 0.000 1.205 184 L CA -1.140 53.729 54.840 0.049 0.000 0.828 184 L CB 0.120 42.181 42.059 0.003 0.000 1.101 184 L HN -0.045 nan 8.230 nan 0.000 0.479 185 P HA 0.037 nan 4.420 nan 0.000 0.274 185 P C 0.181 177.412 177.300 -0.114 0.000 1.246 185 P CA -0.359 62.774 63.100 0.055 0.000 0.795 185 P CB 0.799 32.520 31.700 0.036 0.000 1.006 186 E N 1.373 121.431 120.200 -0.236 0.000 2.033 186 E HA -0.253 4.097 4.350 0.000 0.000 0.199 186 E C 1.709 178.107 176.600 -0.337 0.000 1.011 186 E CA 1.627 57.635 56.400 -0.653 0.000 0.815 186 E CB -0.153 29.308 29.700 -0.398 0.000 0.755 186 E HN 0.333 nan 8.360 nan 0.000 0.451 187 K N -0.041 120.322 120.400 -0.061 0.000 2.113 187 K HA -0.207 4.113 4.320 0.000 0.000 0.208 187 K C 2.052 178.709 176.600 0.095 0.000 1.047 187 K CA 1.796 58.167 56.287 0.139 0.000 0.928 187 K CB -0.062 32.545 32.500 0.179 0.000 0.716 187 K HN 0.325 nan 8.250 nan 0.000 0.446 188 E N -0.013 120.189 120.200 0.005 0.000 2.112 188 E HA -0.091 4.259 4.350 0.000 0.000 0.190 188 E C 2.093 178.683 176.600 -0.018 0.000 0.979 188 E CA 0.684 57.094 56.400 0.016 0.000 0.814 188 E CB -0.057 29.649 29.700 0.010 0.000 0.762 188 E HN 0.259 nan 8.360 nan 0.000 0.460 189 A N 1.763 124.526 122.820 -0.096 0.000 1.865 189 A HA -0.166 4.154 4.320 0.000 0.000 0.217 189 A C 2.602 180.110 177.584 -0.126 0.000 1.191 189 A CA 1.489 53.472 52.037 -0.091 0.000 0.623 189 A CB -0.922 17.960 19.000 -0.196 0.000 0.826 189 A HN 0.114 nan 8.150 nan 0.000 0.444 190 V N -0.334 119.429 119.914 -0.251 0.000 2.392 190 V HA -0.239 3.881 4.120 0.000 0.000 0.249 190 V C 2.699 178.638 176.094 -0.258 0.000 1.059 190 V CA 2.486 64.559 62.300 -0.378 0.000 1.051 190 V CB -1.277 30.106 31.823 -0.733 0.000 0.658 190 V HN 0.618 nan 8.190 nan 0.000 0.455 191 T N 0.170 114.694 114.554 -0.051 0.000 2.812 191 T HA -0.107 4.243 4.350 0.000 0.000 0.264 191 T C 1.877 176.604 174.700 0.045 0.000 1.042 191 T CA 1.481 63.634 62.100 0.089 0.000 1.140 191 T CB -0.264 68.710 68.868 0.176 0.000 0.870 191 T HN 0.302 nan 8.240 nan 0.000 0.445 192 L N 1.557 122.811 121.223 0.051 0.000 2.042 192 L HA 0.072 4.413 4.340 0.000 0.000 0.210 192 L C 2.506 179.398 176.870 0.037 0.000 1.076 192 L CA 2.055 56.960 54.840 0.108 0.000 0.749 192 L CB -1.196 40.952 42.059 0.149 0.000 0.893 192 L HN 0.282 nan 8.230 nan 0.000 0.432 193 G N -0.124 108.662 108.800 -0.023 0.000 2.418 193 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 193 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 193 G C 1.531 176.344 174.900 -0.144 0.000 1.158 193 G CA 0.925 45.977 45.100 -0.079 0.000 0.771 193 G HN 0.380 nan 8.290 nan 0.000 0.545 194 I N 0.897 121.385 120.570 -0.137 0.000 2.226 194 I HA -0.118 4.052 4.170 0.000 0.000 0.245 194 I C 2.624 178.639 176.117 -0.169 0.000 1.100 194 I CA 1.206 62.431 61.300 -0.125 0.000 1.374 194 I CB -0.905 37.061 38.000 -0.057 0.000 1.057 194 I HN 0.211 nan 8.210 nan 0.000 0.413 195 K N 0.947 121.237 120.400 -0.183 0.000 2.009 195 K HA -0.190 4.130 4.320 0.000 0.000 0.210 195 K C 2.255 178.374 176.600 -0.802 0.000 1.049 195 K CA 1.824 57.916 56.287 -0.324 0.000 0.929 195 K CB -0.272 32.143 32.500 -0.142 0.000 0.714 195 K HN 0.296 nan 8.250 nan 0.000 0.440 196 A N 1.635 123.852 122.820 -1.005 0.000 1.873 196 A HA -0.222 4.098 4.320 0.000 0.000 0.218 196 A C 2.142 179.437 177.584 -0.482 0.000 1.193 196 A CA 1.601 53.035 52.037 -1.005 0.000 0.629 196 A CB -0.769 18.008 19.000 -0.372 0.000 0.826 196 A HN 0.272 nan 8.150 nan 0.000 0.447 197 L N -0.210 120.832 121.223 -0.302 0.000 2.012 197 L HA -0.178 4.162 4.340 0.000 0.000 0.210 197 L C 2.296 179.063 176.870 -0.172 0.000 1.073 197 L CA 2.421 57.148 54.840 -0.188 0.000 0.748 197 L CB -0.557 41.416 42.059 -0.143 0.000 0.891 197 L HN 0.382 nan 8.230 nan 0.000 0.431 198 K N -0.772 119.514 120.400 -0.191 0.000 2.152 198 K HA -0.147 4.173 4.320 0.000 0.000 0.206 198 K C 2.116 178.640 176.600 -0.128 0.000 1.048 198 K CA 1.446 57.651 56.287 -0.136 0.000 0.933 198 K CB -0.303 32.129 32.500 -0.114 0.000 0.721 198 K HN 0.595 nan 8.250 nan 0.000 0.447 199 S N 0.478 116.054 115.700 -0.207 0.000 2.500 199 S HA -0.095 4.375 4.470 0.000 0.000 0.239 199 S C 1.689 176.265 174.600 -0.040 0.000 0.989 199 S CA 1.373 59.513 58.200 -0.101 0.000 0.951 199 S CB -0.191 62.952 63.200 -0.094 0.000 0.759 199 S HN 0.265 nan 8.310 nan 0.000 0.523 200 S N -0.246 115.415 115.700 -0.065 0.000 2.540 200 S HA 0.332 4.802 4.470 0.000 0.000 0.218 200 S C 1.243 175.826 174.600 -0.027 0.000 0.977 200 S CA -0.385 57.794 58.200 -0.034 0.000 0.918 200 S CB -0.135 63.038 63.200 -0.045 0.000 0.806 200 S HN 0.310 nan 8.310 nan 0.000 0.496 201 L N 1.534 122.739 121.223 -0.030 0.000 2.270 201 L HA 0.382 4.723 4.340 0.000 0.000 0.210 201 L C 0.507 177.370 176.870 -0.012 0.000 1.104 201 L CA 0.978 55.803 54.840 -0.024 0.000 0.804 201 L CB -1.221 40.821 42.059 -0.028 0.000 0.937 201 L HN 0.443 nan 8.230 nan 0.000 0.450 202 E N -1.066 119.131 120.200 -0.006 0.000 9.073 202 E HA -0.212 4.138 4.350 0.000 0.000 0.486 202 E C -0.178 176.422 176.600 0.000 0.000 1.369 202 E CA 0.068 56.468 56.400 -0.000 0.000 2.399 202 E CB -0.557 29.143 29.700 -0.001 0.000 1.019 202 E HN 0.075 nan 8.360 nan 0.000 0.265 203 E N 0.435 120.636 120.200 0.003 0.000 0.853 203 E HA -0.052 4.298 4.350 0.000 0.000 0.299 203 E C 0.810 177.411 176.600 0.001 0.000 0.552 203 E CA 1.610 58.012 56.400 0.003 0.000 1.062 203 E CB -1.145 28.556 29.700 0.002 0.000 0.733 203 E HN 0.785 nan 8.360 nan 0.000 0.318 204 G N 2.806 111.607 108.800 0.002 0.000 2.410 204 G HA2 -0.368 3.592 3.960 0.000 0.000 0.286 204 G HA3 -0.368 3.592 3.960 0.000 0.000 0.286 204 G C 0.027 174.926 174.900 -0.001 0.000 0.884 204 G CA 0.825 45.925 45.100 0.001 0.000 1.130 204 G HN 0.467 nan 8.290 nan 0.000 0.492 205 E N 0.336 120.534 120.200 -0.004 0.000 2.200 205 E HA 0.406 4.756 4.350 0.000 0.000 0.283 205 E C 0.376 176.971 176.600 -0.009 0.000 1.015 205 E CA -0.634 55.762 56.400 -0.007 0.000 0.819 205 E CB 0.539 30.233 29.700 -0.009 0.000 1.081 205 E HN 0.265 nan 8.360 nan 0.000 0.397 206 E N 3.090 123.285 120.200 -0.008 0.000 2.313 206 E HA 0.122 4.472 4.350 0.000 0.000 0.276 206 E C -0.665 175.928 176.600 -0.011 0.000 1.031 206 E CA -0.663 55.733 56.400 -0.008 0.000 0.857 206 E CB 1.088 30.785 29.700 -0.004 0.000 1.040 206 E HN 0.426 nan 8.360 nan 0.000 0.408 207 L N 4.408 125.623 121.223 -0.013 0.000 2.295 207 L HA 0.134 4.474 4.340 0.000 0.000 0.288 207 L C 0.058 176.923 176.870 -0.008 0.000 1.079 207 L CA -0.038 54.792 54.840 -0.017 0.000 0.830 207 L CB 0.069 42.112 42.059 -0.027 0.000 1.200 207 L HN 0.257 nan 8.230 nan 0.000 0.438 208 K N 3.968 124.362 120.400 -0.009 0.000 2.230 208 K HA 0.461 4.781 4.320 0.000 0.000 0.253 208 K C 0.209 176.808 176.600 -0.001 0.000 1.008 208 K CA -0.180 56.105 56.287 -0.002 0.000 0.910 208 K CB 0.242 32.739 32.500 -0.004 0.000 0.994 208 K HN 0.722 nan 8.250 nan 0.000 0.495 209 A N 3.479 126.305 122.820 0.009 0.000 2.513 209 A HA 0.090 4.410 4.320 0.000 0.000 0.274 209 A C -1.721 175.864 177.584 0.001 0.000 1.115 209 A CA -0.913 51.134 52.037 0.017 0.000 0.792 209 A CB -0.962 18.057 19.000 0.032 0.000 1.053 209 A HN 0.453 nan 8.150 nan 0.000 0.515 210 P HA 0.177 nan 4.420 nan 0.000 0.275 210 P C -0.344 176.934 177.300 -0.037 0.000 1.270 210 P CA -0.302 62.776 63.100 -0.037 0.000 0.791 210 P CB 0.614 32.276 31.700 -0.063 0.000 1.089 211 E N -0.296 119.872 120.200 -0.053 0.000 2.266 211 E HA 0.509 4.859 4.350 0.000 0.000 0.277 211 E C -0.438 176.098 176.600 -0.107 0.000 1.018 211 E CA -0.405 55.963 56.400 -0.055 0.000 0.840 211 E CB 0.636 30.307 29.700 -0.049 0.000 1.082 211 E HN 0.316 nan 8.360 nan 0.000 0.395 212 I N 1.740 122.227 120.570 -0.137 0.000 2.569 212 I HA 0.539 4.709 4.170 0.000 0.000 0.290 212 I C -0.837 175.147 176.117 -0.221 0.000 1.088 212 I CA -0.646 60.475 61.300 -0.298 0.000 1.047 212 I CB 2.062 39.679 38.000 -0.639 0.000 1.237 212 I HN 0.503 nan 8.210 nan 0.000 0.421 213 A N 4.024 126.769 122.820 -0.124 0.000 2.435 213 A HA 0.942 5.263 4.320 0.000 0.000 0.304 213 A C -0.676 177.032 177.584 0.207 0.000 1.064 213 A CA -0.498 51.611 52.037 0.120 0.000 0.727 213 A CB 1.843 20.939 19.000 0.160 0.000 1.284 213 A HN 0.705 nan 8.150 nan 0.000 0.415 214 S N 0.815 116.713 115.700 0.330 0.000 2.588 214 S HA 0.851 5.321 4.470 0.000 0.000 0.275 214 S C -0.844 173.744 174.600 -0.019 0.000 1.130 214 S CA -0.575 57.771 58.200 0.242 0.000 0.855 214 S CB 1.479 64.874 63.200 0.326 0.000 1.116 214 S HN 1.461 nan 8.310 nan 0.000 0.472 215 I N 1.601 122.043 120.570 -0.214 0.000 2.752 215 I HA 0.651 4.822 4.170 0.000 0.000 0.295 215 I C -1.000 175.029 176.117 -0.147 0.000 1.219 215 I CA -0.301 60.792 61.300 -0.344 0.000 1.030 215 I CB 2.291 39.746 38.000 -0.909 0.000 1.259 215 I HN 1.091 nan 8.210 nan 0.000 0.423 216 T N 3.085 117.603 114.554 -0.061 0.000 2.930 216 T HA 0.582 4.932 4.350 0.000 0.000 0.290 216 T C -0.333 174.342 174.700 -0.042 0.000 1.052 216 T CA -0.772 61.291 62.100 -0.062 0.000 1.017 216 T CB 1.648 70.539 68.868 0.039 0.000 1.137 216 T HN 0.301 nan 8.240 nan 0.000 0.511 217 V N 1.711 121.593 119.914 -0.053 0.000 2.617 217 V HA 0.395 4.516 4.120 0.000 0.000 0.304 217 V C 1.818 177.910 176.094 -0.003 0.000 1.040 217 V CA 1.295 63.574 62.300 -0.035 0.000 1.149 217 V CB -0.217 31.578 31.823 -0.046 0.000 0.914 217 V HN 1.533 nan 8.190 nan 0.000 0.487 218 G N 3.470 112.272 108.800 0.003 0.000 2.179 218 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 218 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 218 G C 0.093 175.042 174.900 0.081 0.000 0.977 218 G CA 0.182 45.298 45.100 0.026 0.000 0.641 218 G HN 0.658 nan 8.290 nan 0.000 0.533 219 N N -0.352 118.414 118.700 0.110 0.000 2.469 219 N HA 0.525 5.265 4.740 0.000 0.000 0.286 219 N C -0.201 175.429 175.510 0.201 0.000 1.275 219 N CA -0.619 52.508 53.050 0.129 0.000 0.790 219 N CB 1.336 39.864 38.487 0.068 0.000 1.446 219 N HN 0.250 nan 8.380 nan 0.000 0.501 220 K N 0.125 120.582 120.400 0.096 0.000 2.132 220 K HA 0.318 4.638 4.320 0.000 0.000 0.241 220 K C -0.480 176.118 176.600 -0.003 0.000 1.000 220 K CA -0.503 55.755 56.287 -0.049 0.000 0.911 220 K CB 0.767 33.185 32.500 -0.136 0.000 1.093 220 K HN 0.387 nan 8.250 nan 0.000 0.460 221 Y N 1.584 121.858 120.300 -0.042 0.000 2.578 221 Y HA -0.063 4.487 4.550 0.000 0.000 0.339 221 Y C 0.642 176.566 175.900 0.040 0.000 1.231 221 Y CA 0.483 58.598 58.100 0.025 0.000 1.461 221 Y CB 0.584 39.050 38.460 0.009 0.000 1.323 221 Y HN 0.439 nan 8.280 nan 0.000 0.590 222 R N 3.152 123.821 120.500 0.282 0.000 2.621 222 R HA 0.688 5.028 4.340 0.000 0.000 0.292 222 R C -1.978 174.512 176.300 0.318 0.000 0.969 222 R CA -0.939 55.302 56.100 0.235 0.000 0.887 222 R CB 1.300 31.692 30.300 0.153 0.000 1.180 222 R HN 0.494 nan 8.270 nan 0.000 0.450 223 I N 3.216 123.926 120.570 0.233 0.000 2.312 223 I HA 0.200 4.370 4.170 0.000 0.000 0.290 223 I C -0.497 175.789 176.117 0.282 0.000 1.008 223 I CA -0.814 60.623 61.300 0.229 0.000 1.226 223 I CB 0.654 38.723 38.000 0.114 0.000 1.371 223 I HN 0.452 nan 8.210 nan 0.000 0.468 224 Y N 4.683 125.014 120.300 0.051 0.000 2.721 224 Y HA 0.050 4.600 4.550 0.000 0.000 0.329 224 Y C 0.828 176.753 175.900 0.041 0.000 1.211 224 Y CA -0.878 57.252 58.100 0.050 0.000 1.512 224 Y CB -0.408 38.079 38.460 0.044 0.000 1.249 224 Y HN 0.643 nan 8.280 nan 0.000 0.549 225 D N 0.571 121.058 120.400 0.146 0.000 2.414 225 D HA 0.061 4.701 4.640 0.000 0.000 0.259 225 D C 0.991 177.357 176.300 0.109 0.000 1.269 225 D CA -0.415 53.644 54.000 0.098 0.000 1.028 225 D CB 0.527 41.358 40.800 0.052 0.000 1.093 225 D HN 0.374 nan 8.370 nan 0.000 0.545 226 Q N -0.749 119.095 119.800 0.073 0.000 2.096 226 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 226 Q C 1.906 177.951 176.000 0.075 0.000 0.982 226 Q CA 2.325 58.169 55.803 0.067 0.000 0.850 226 Q CB -0.253 28.510 28.738 0.042 0.000 0.901 226 Q HN 0.768 nan 8.270 nan 0.000 0.422 227 E N -0.700 119.536 120.200 0.060 0.000 2.112 227 E HA -0.167 4.183 4.350 0.000 0.000 0.190 227 E C 1.618 178.261 176.600 0.071 0.000 0.979 227 E CA 1.078 57.507 56.400 0.048 0.000 0.814 227 E CB -0.327 29.385 29.700 0.021 0.000 0.762 227 E HN 0.442 nan 8.360 nan 0.000 0.460 228 E N 1.253 121.511 120.200 0.098 0.000 2.110 228 E HA -0.142 4.208 4.350 0.000 0.000 0.193 228 E C 2.318 179.153 176.600 0.392 0.000 0.988 228 E CA 1.464 57.961 56.400 0.163 0.000 0.804 228 E CB -0.050 29.694 29.700 0.072 0.000 0.745 228 E HN 0.133 nan 8.360 nan 0.000 0.458 229 V N 1.510 121.639 119.914 0.359 0.000 2.358 229 V HA -0.225 3.895 4.120 0.000 0.000 0.246 229 V C 2.095 178.362 176.094 0.290 0.000 1.047 229 V CA 1.688 64.204 62.300 0.360 0.000 1.035 229 V CB -0.376 31.557 31.823 0.184 0.000 0.658 229 V HN 0.146 nan 8.190 nan 0.000 0.452 230 K N 0.221 120.721 120.400 0.166 0.000 2.147 230 K HA -0.169 4.151 4.320 0.000 0.000 0.205 230 K C 2.286 178.927 176.600 0.067 0.000 1.049 230 K CA 0.924 57.270 56.287 0.098 0.000 0.936 230 K CB -0.217 32.316 32.500 0.055 0.000 0.722 230 K HN 0.202 nan 8.250 nan 0.000 0.446 231 K N 0.736 121.155 120.400 0.031 0.000 2.218 231 K HA -0.163 4.157 4.320 0.000 0.000 0.205 231 K C 1.172 177.624 176.600 -0.247 0.000 1.046 231 K CA 1.555 57.758 56.287 -0.141 0.000 0.933 231 K CB -0.058 32.292 32.500 -0.250 0.000 0.728 231 K HN 0.137 nan 8.250 nan 0.000 0.454 232 F N 0.323 120.290 119.950 0.029 0.000 2.749 232 F HA 0.217 4.744 4.527 0.000 0.000 0.300 232 F C 1.201 177.003 175.800 0.003 0.000 1.103 232 F CA -0.267 57.744 58.000 0.018 0.000 1.342 232 F CB 0.225 39.239 39.000 0.022 0.000 1.098 232 F HN -0.168 nan 8.300 nan 0.000 0.586 233 L N 0.000 121.309 121.223 0.143 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.889 54.840 0.081 0.000 0.813 233 L CB 0.000 42.098 42.059 0.065 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502