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 3mfe_1_Y DATA FIRST_RESID 10 DATA SEQUENCE EQAMRERSEL ARKGIARAKS VVALAYAGGV LFVAENPSRS LQKISELYDR DATA SEQUENCE VGFAAAGKFN EFDNLRRGGI QFADTRGYAY DRRDVTGRQL ANVYAQTLGT DATA SEQUENCE IFTEQAKPYE VELCVAEVAH YGETKRPELY RITYDGSIAD EPHFVVMGGT DATA SEQUENCE TEPIANALKE SYAENASLTD ALRIAVAALR AGSXXXXXXX XXXXXVASLE DATA SEQUENCE VAVLDANRPR RAFRRITGSA LQALL 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.614 176.600 0.024 0.000 1.382 10 E CA 0.000 56.412 56.400 0.019 0.000 0.976 10 E CB 0.000 29.719 29.700 0.032 0.000 0.812 11 Q N 0.952 120.762 119.800 0.016 0.000 2.124 11 Q HA 0.019 4.359 4.340 -0.000 0.000 0.202 11 Q C 1.808 177.816 176.000 0.013 0.000 0.977 11 Q CA 2.015 57.828 55.803 0.018 0.000 0.850 11 Q CB -0.063 28.682 28.738 0.011 0.000 0.901 11 Q HN 0.480 nan 8.270 nan 0.000 0.429 12 A N 0.360 123.180 122.820 -0.001 0.000 1.898 12 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 12 A C 2.034 179.605 177.584 -0.023 0.000 1.181 12 A CA 1.497 53.523 52.037 -0.017 0.000 0.620 12 A CB -0.507 18.473 19.000 -0.033 0.000 0.819 12 A HN 0.385 nan 8.150 nan 0.000 0.442 13 M N -0.413 119.179 119.600 -0.014 0.000 2.331 13 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 13 M C 1.950 178.306 176.300 0.093 0.000 1.072 13 M CA 1.645 56.948 55.300 0.004 0.000 1.065 13 M CB -0.421 32.215 32.600 0.060 0.000 1.392 13 M HN 0.512 nan 8.290 nan 0.000 0.427 14 R N -0.834 119.709 120.500 0.072 0.000 2.064 14 R HA -0.082 4.257 4.340 -0.000 0.000 0.221 14 R C 2.153 178.494 176.300 0.067 0.000 1.136 14 R CA 1.370 57.524 56.100 0.090 0.000 0.980 14 R CB -0.331 30.007 30.300 0.062 0.000 0.876 14 R HN 0.499 nan 8.270 nan 0.000 0.437 15 E N 0.317 120.535 120.200 0.030 0.000 2.160 15 E HA -0.235 4.114 4.350 -0.000 0.000 0.195 15 E C 1.964 178.567 176.600 0.004 0.000 0.991 15 E CA 1.210 57.617 56.400 0.012 0.000 0.810 15 E CB 0.157 29.855 29.700 -0.003 0.000 0.742 15 E HN 0.278 nan 8.360 nan 0.000 0.466 16 R N -0.258 120.239 120.500 -0.005 0.000 2.057 16 R HA -0.046 4.294 4.340 -0.000 0.000 0.229 16 R C 2.670 179.020 176.300 0.083 0.000 1.136 16 R CA 1.304 57.387 56.100 -0.029 0.000 0.952 16 R CB -0.465 29.710 30.300 -0.209 0.000 0.848 16 R HN 0.026 nan 8.270 nan 0.000 0.430 17 S N 0.477 116.325 115.700 0.247 0.000 2.419 17 S HA -0.188 4.282 4.470 -0.000 0.000 0.235 17 S C 1.775 176.380 174.600 0.009 0.000 1.019 17 S CA 1.545 59.938 58.200 0.321 0.000 0.982 17 S CB -0.066 63.420 63.200 0.478 0.000 0.789 17 S HN 0.210 nan 8.310 nan 0.000 0.490 18 E N 0.474 120.690 120.200 0.027 0.000 2.158 18 E HA 0.058 4.408 4.350 -0.000 0.000 0.191 18 E C 1.757 178.325 176.600 -0.054 0.000 0.982 18 E CA 0.483 56.877 56.400 -0.009 0.000 0.823 18 E CB -0.395 29.314 29.700 0.016 0.000 0.766 18 E HN 0.462 nan 8.360 nan 0.000 0.468 19 L N -0.099 121.092 121.223 -0.053 0.000 2.109 19 L HA 0.091 4.431 4.340 -0.000 0.000 0.207 19 L C 2.055 178.864 176.870 -0.102 0.000 1.086 19 L CA 1.862 56.669 54.840 -0.056 0.000 0.760 19 L CB -0.664 41.376 42.059 -0.032 0.000 0.910 19 L HN 0.162 nan 8.230 nan 0.000 0.437 20 A N -0.765 121.934 122.820 -0.203 0.000 1.897 20 A HA -0.172 4.147 4.320 -0.000 0.000 0.215 20 A C 2.513 179.879 177.584 -0.363 0.000 1.181 20 A CA 1.401 53.235 52.037 -0.339 0.000 0.620 20 A CB -0.560 18.029 19.000 -0.684 0.000 0.821 20 A HN 0.402 nan 8.150 nan 0.000 0.443 21 R N 0.141 120.403 120.500 -0.395 0.000 2.081 21 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 21 R C 2.047 178.306 176.300 -0.070 0.000 1.131 21 R CA 1.743 57.739 56.100 -0.174 0.000 0.960 21 R CB -0.220 30.039 30.300 -0.069 0.000 0.856 21 R HN 0.539 nan 8.270 nan 0.000 0.436 22 K N -0.988 119.374 120.400 -0.063 0.000 2.057 22 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 22 K C 2.106 178.695 176.600 -0.019 0.000 1.049 22 K CA 1.371 57.642 56.287 -0.027 0.000 0.931 22 K CB -0.314 32.172 32.500 -0.022 0.000 0.714 22 K HN 0.287 nan 8.250 nan 0.000 0.440 23 G N 1.980 110.761 108.800 -0.031 0.000 2.418 23 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 23 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 23 G C 1.578 176.485 174.900 0.013 0.000 1.158 23 G CA 0.564 45.659 45.100 -0.009 0.000 0.771 23 G HN 0.137 nan 8.290 nan 0.000 0.545 24 I N 1.299 121.874 120.570 0.008 0.000 2.252 24 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 24 I C 3.257 179.397 176.117 0.038 0.000 1.102 24 I CA 0.927 62.251 61.300 0.040 0.000 1.385 24 I CB -0.212 37.823 38.000 0.058 0.000 1.064 24 I HN 0.245 nan 8.210 nan 0.000 0.414 25 A N 0.531 123.366 122.820 0.026 0.000 1.969 25 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 25 A C 2.401 179.999 177.584 0.025 0.000 1.169 25 A CA 1.298 53.351 52.037 0.026 0.000 0.635 25 A CB -0.583 18.429 19.000 0.020 0.000 0.810 25 A HN 0.315 nan 8.150 nan 0.000 0.445 26 R N -0.656 119.858 120.500 0.023 0.000 2.280 26 R HA 0.136 4.476 4.340 -0.000 0.000 0.207 26 R C 0.758 177.077 176.300 0.032 0.000 1.043 26 R CA 0.577 56.691 56.100 0.023 0.000 1.006 26 R CB -0.215 30.095 30.300 0.017 0.000 0.885 26 R HN 0.517 nan 8.270 nan 0.000 0.467 27 A N 1.069 123.915 122.820 0.043 0.000 2.269 27 A HA 0.346 4.666 4.320 -0.000 0.000 0.319 27 A C -0.413 177.201 177.584 0.051 0.000 1.110 27 A CA -0.775 51.298 52.037 0.059 0.000 0.847 27 A CB 0.618 19.673 19.000 0.092 0.000 1.161 27 A HN 0.054 nan 8.150 nan 0.000 0.497 28 K N 0.600 121.034 120.400 0.057 0.000 2.339 28 K HA 0.174 4.494 4.320 -0.000 0.000 0.260 28 K C 0.015 176.633 176.600 0.031 0.000 0.989 28 K CA 0.273 56.586 56.287 0.043 0.000 0.888 28 K CB -0.043 32.487 32.500 0.050 0.000 0.983 28 K HN 0.558 nan 8.250 nan 0.000 0.515 29 S N -0.009 115.704 115.700 0.021 0.000 2.608 29 S HA 0.513 4.983 4.470 -0.000 0.000 0.291 29 S C -0.395 174.208 174.600 0.005 0.000 1.146 29 S CA -0.932 57.275 58.200 0.012 0.000 1.043 29 S CB 1.503 64.711 63.200 0.013 0.000 1.037 29 S HN 0.314 nan 8.310 nan 0.000 0.520 30 V N 2.162 122.073 119.914 -0.004 0.000 2.789 30 V HA 0.617 4.737 4.120 -0.000 0.000 0.311 30 V C -0.783 175.329 176.094 0.030 0.000 1.073 30 V CA -0.696 61.603 62.300 -0.002 0.000 0.921 30 V CB 1.928 33.714 31.823 -0.063 0.000 1.009 30 V HN 0.647 nan 8.190 nan 0.000 0.426 31 V N 2.433 122.387 119.914 0.066 0.000 2.656 31 V HA 0.915 5.035 4.120 -0.000 0.000 0.307 31 V C -0.072 176.115 176.094 0.155 0.000 1.051 31 V CA -0.431 61.921 62.300 0.086 0.000 0.893 31 V CB 2.010 33.856 31.823 0.038 0.000 0.999 31 V HN 1.108 nan 8.190 nan 0.000 0.426 32 A N 5.996 128.907 122.820 0.152 0.000 2.353 32 A HA 0.953 5.273 4.320 -0.000 0.000 0.299 32 A C -1.023 176.577 177.584 0.026 0.000 1.089 32 A CA -0.475 51.628 52.037 0.111 0.000 0.736 32 A CB 1.230 20.394 19.000 0.274 0.000 1.195 32 A HN 1.175 nan 8.150 nan 0.000 0.447 33 L N 0.172 121.372 121.223 -0.038 0.000 2.434 33 L HA 0.999 5.339 4.340 -0.000 0.000 0.260 33 L C -0.130 176.790 176.870 0.084 0.000 0.983 33 L CA -1.048 53.812 54.840 0.033 0.000 0.820 33 L CB 2.031 44.120 42.059 0.049 0.000 1.361 33 L HN 0.738 nan 8.230 nan 0.000 0.410 34 A N 1.970 124.883 122.820 0.155 0.000 2.363 34 A HA 0.663 4.982 4.320 -0.000 0.000 0.270 34 A C -0.753 177.040 177.584 0.348 0.000 1.121 34 A CA -0.099 52.057 52.037 0.197 0.000 0.800 34 A CB 0.090 19.190 19.000 0.166 0.000 1.052 34 A HN 0.933 nan 8.150 nan 0.000 0.493 35 Y N -1.006 119.337 120.300 0.071 0.000 3.048 35 Y HA 0.701 5.251 4.550 -0.000 0.000 0.305 35 Y C 1.210 177.122 175.900 0.021 0.000 1.538 35 Y CA -0.276 57.855 58.100 0.051 0.000 1.082 35 Y CB 0.597 39.073 38.460 0.026 0.000 1.388 35 Y HN 0.596 nan 8.280 nan 0.000 0.557 36 A N 0.614 123.417 122.820 -0.027 0.000 1.855 36 A HA 0.087 4.407 4.320 -0.000 0.000 0.215 36 A C 1.878 179.228 177.584 -0.390 0.000 1.191 36 A CA 1.655 53.607 52.037 -0.142 0.000 0.613 36 A CB -1.674 17.340 19.000 0.024 0.000 0.829 36 A HN 1.125 nan 8.150 nan 0.000 0.442 37 G N -2.075 106.262 108.800 -0.772 0.000 3.181 37 G HA2 0.457 4.417 3.960 -0.000 0.000 0.219 37 G HA3 0.457 4.417 3.960 -0.000 0.000 0.219 37 G C 0.706 175.155 174.900 -0.752 0.000 1.182 37 G CA 0.769 45.502 45.100 -0.612 0.000 0.791 37 G HN 1.446 nan 8.290 nan 0.000 0.537 38 G N -1.315 106.894 108.800 -0.985 0.000 2.113 38 G HA2 0.127 4.087 3.960 -0.000 0.000 0.082 38 G HA3 0.127 4.087 3.960 -0.000 0.000 0.082 38 G C -1.318 173.386 174.900 -0.327 0.000 1.155 38 G CA 0.023 44.818 45.100 -0.509 0.000 1.241 38 G HN 0.654 nan 8.290 nan 0.000 0.453 39 V N 0.879 120.753 119.914 -0.066 0.000 2.709 39 V HA 0.746 4.866 4.120 -0.000 0.000 0.308 39 V C -0.855 175.249 176.094 0.016 0.000 1.062 39 V CA -0.529 61.757 62.300 -0.024 0.000 0.901 39 V CB 1.639 33.327 31.823 -0.225 0.000 1.003 39 V HN 1.055 nan 8.190 nan 0.000 0.425 40 L N 4.652 125.843 121.223 -0.053 0.000 2.341 40 L HA 0.757 5.097 4.340 -0.000 0.000 0.278 40 L C -1.509 175.201 176.870 -0.266 0.000 1.005 40 L CA 0.136 54.897 54.840 -0.133 0.000 0.818 40 L CB 1.420 43.379 42.059 -0.167 0.000 1.259 40 L HN 0.447 nan 8.230 nan 0.000 0.418 41 F N 4.756 124.736 119.950 0.050 0.000 2.449 41 F HA 0.662 5.189 4.527 -0.000 0.000 0.342 41 F C -0.362 175.446 175.800 0.014 0.000 1.127 41 F CA -0.718 57.307 58.000 0.042 0.000 0.975 41 F CB 2.056 41.103 39.000 0.079 0.000 1.146 41 F HN 0.144 nan 8.300 nan 0.000 0.444 42 V N 2.960 122.989 119.914 0.193 0.000 2.531 42 V HA 0.892 5.011 4.120 -0.000 0.000 0.301 42 V C -0.471 175.670 176.094 0.080 0.000 1.034 42 V CA -0.868 61.492 62.300 0.100 0.000 0.865 42 V CB 1.410 33.258 31.823 0.041 0.000 0.995 42 V HN 0.883 nan 8.190 nan 0.000 0.424 43 A N 3.060 125.917 122.820 0.061 0.000 2.435 43 A HA 0.766 5.086 4.320 -0.000 0.000 0.304 43 A C -0.577 177.028 177.584 0.035 0.000 1.064 43 A CA -0.643 51.416 52.037 0.037 0.000 0.727 43 A CB 1.617 20.629 19.000 0.020 0.000 1.284 43 A HN 0.833 nan 8.150 nan 0.000 0.415 44 E N 1.938 122.155 120.200 0.028 0.000 2.052 44 E HA 0.289 4.639 4.350 -0.000 0.000 0.283 44 E C -1.090 175.532 176.600 0.038 0.000 1.071 44 E CA -0.277 56.139 56.400 0.028 0.000 0.851 44 E CB 0.346 30.059 29.700 0.021 0.000 1.066 44 E HN 0.531 nan 8.360 nan 0.000 0.396 45 N N 6.023 124.746 118.700 0.039 0.000 2.478 45 N HA 0.224 4.964 4.740 -0.000 0.000 0.291 45 N C -2.353 173.175 175.510 0.030 0.000 1.090 45 N CA -1.843 51.234 53.050 0.045 0.000 0.911 45 N CB 1.985 40.513 38.487 0.068 0.000 1.546 45 N HN 0.204 nan 8.380 nan 0.000 0.500 46 P HA -0.025 nan 4.420 nan 0.000 0.217 46 P C 0.408 177.707 177.300 -0.001 0.000 1.154 46 P CA 0.539 63.642 63.100 0.006 0.000 0.841 46 P CB 0.227 31.927 31.700 -0.000 0.000 0.788 47 S N 0.257 115.950 115.700 -0.013 0.000 2.531 47 S HA 0.078 4.548 4.470 -0.000 0.000 0.279 47 S C 1.669 176.262 174.600 -0.011 0.000 1.305 47 S CA -0.604 57.578 58.200 -0.030 0.000 1.058 47 S CB 0.366 63.520 63.200 -0.078 0.000 0.899 47 S HN 0.066 nan 8.310 nan 0.000 0.493 48 R N 3.279 123.774 120.500 -0.008 0.000 2.066 48 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 48 R C 2.169 178.478 176.300 0.015 0.000 1.131 48 R CA 1.777 57.883 56.100 0.009 0.000 0.955 48 R CB -1.123 29.181 30.300 0.007 0.000 0.851 48 R HN 0.689 nan 8.270 nan 0.000 0.432 49 S N 1.885 117.580 115.700 -0.008 0.000 2.368 49 S HA 0.013 4.483 4.470 -0.000 0.000 0.224 49 S C 1.281 175.877 174.600 -0.007 0.000 1.029 49 S CA 0.275 58.471 58.200 -0.006 0.000 0.988 49 S CB -0.515 62.668 63.200 -0.029 0.000 0.838 49 S HN 0.187 nan 8.310 nan 0.000 0.462 50 L N 2.000 123.170 121.223 -0.089 0.000 2.367 50 L HA 0.420 4.760 4.340 -0.000 0.000 0.275 50 L C -0.086 176.848 176.870 0.106 0.000 1.129 50 L CA -0.150 54.593 54.840 -0.162 0.000 0.839 50 L CB 0.546 42.260 42.059 -0.575 0.000 1.133 50 L HN 0.300 nan 8.230 nan 0.000 0.453 51 Q N 2.037 122.056 119.800 0.365 0.000 2.353 51 Q HA 0.293 4.633 4.340 -0.000 0.000 0.268 51 Q C -0.148 176.159 176.000 0.511 0.000 1.045 51 Q CA -0.540 55.483 55.803 0.367 0.000 0.811 51 Q CB 2.517 31.419 28.738 0.274 0.000 1.305 51 Q HN 0.405 nan 8.270 nan 0.000 0.447 52 K N 1.426 122.017 120.400 0.318 0.000 2.353 52 K HA 0.304 4.624 4.320 -0.000 0.000 0.195 52 K C -0.113 176.461 176.600 -0.044 0.000 1.031 52 K CA 0.373 56.730 56.287 0.115 0.000 1.079 52 K CB 0.744 33.239 32.500 -0.007 0.000 0.857 52 K HN 0.456 nan 8.250 nan 0.000 0.535 53 I N 0.361 120.975 120.570 0.073 0.000 2.465 53 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 53 I C -0.507 175.700 176.117 0.150 0.000 1.014 53 I CA -0.726 60.592 61.300 0.030 0.000 1.093 53 I CB 2.055 40.103 38.000 0.081 0.000 1.267 53 I HN -0.140 nan 8.210 nan 0.000 0.431 54 S N 4.266 119.988 115.700 0.038 0.000 2.596 54 S HA 0.297 4.767 4.470 -0.000 0.000 0.270 54 S C -1.348 172.880 174.600 -0.621 0.000 1.155 54 S CA -0.711 57.358 58.200 -0.218 0.000 0.827 54 S CB 1.960 65.140 63.200 -0.032 0.000 1.130 54 S HN 0.693 nan 8.310 nan 0.000 0.467 55 E N 2.592 122.203 120.200 -0.982 0.000 2.259 55 E HA 0.383 4.733 4.350 -0.000 0.000 0.281 55 E C 0.126 176.599 176.600 -0.212 0.000 1.027 55 E CA -0.440 55.533 56.400 -0.712 0.000 0.838 55 E CB 0.694 29.992 29.700 -0.669 0.000 1.066 55 E HN 0.674 nan 8.360 nan 0.000 0.401 56 L N 3.924 125.136 121.223 -0.018 0.000 2.269 56 L HA 0.228 4.568 4.340 -0.000 0.000 0.200 56 L C 0.227 177.232 176.870 0.225 0.000 1.069 56 L CA 0.243 55.137 54.840 0.090 0.000 0.804 56 L CB 0.254 42.411 42.059 0.164 0.000 0.987 56 L HN 0.591 nan 8.230 nan 0.000 0.468 57 Y N -0.924 119.404 120.300 0.047 0.000 2.840 57 Y HA 0.140 4.690 4.550 -0.000 0.000 0.324 57 Y C 0.364 176.316 175.900 0.086 0.000 1.378 57 Y CA -1.178 56.962 58.100 0.066 0.000 1.077 57 Y CB 0.744 39.253 38.460 0.081 0.000 1.361 57 Y HN -0.115 nan 8.280 nan 0.000 0.459 58 D N 0.087 120.404 120.400 -0.139 0.000 2.104 58 D HA -0.114 4.526 4.640 -0.000 0.000 0.194 58 D C 1.069 177.411 176.300 0.069 0.000 0.994 58 D CA 1.626 55.590 54.000 -0.060 0.000 0.830 58 D CB 0.173 40.926 40.800 -0.079 0.000 0.959 58 D HN 0.367 nan 8.370 nan 0.000 0.452 59 R N 0.107 120.665 120.500 0.097 0.000 2.472 59 R HA 0.234 4.574 4.340 -0.000 0.000 0.279 59 R C -0.252 176.141 176.300 0.154 0.000 0.953 59 R CA -0.016 56.123 56.100 0.064 0.000 1.088 59 R CB 1.480 31.708 30.300 -0.121 0.000 1.197 59 R HN 0.019 nan 8.270 nan 0.000 0.536 60 V N 0.397 120.444 119.914 0.222 0.000 2.495 60 V HA 0.655 4.774 4.120 -0.000 0.000 0.298 60 V C 0.367 176.631 176.094 0.283 0.000 1.031 60 V CA -0.917 61.539 62.300 0.260 0.000 0.871 60 V CB 1.835 33.815 31.823 0.261 0.000 0.988 60 V HN 0.251 nan 8.190 nan 0.000 0.432 61 G N 2.466 111.479 108.800 0.355 0.000 2.481 61 G HA2 0.719 4.678 3.960 -0.000 0.000 0.315 61 G HA3 0.719 4.678 3.960 -0.000 0.000 0.315 61 G C -1.846 173.223 174.900 0.282 0.000 1.231 61 G CA -0.534 44.793 45.100 0.379 0.000 0.968 61 G HN 0.494 nan 8.290 nan 0.000 0.482 62 F N 1.383 121.256 119.950 -0.127 0.000 2.507 62 F HA 0.751 5.278 4.527 -0.000 0.000 0.325 62 F C -0.084 175.422 175.800 -0.490 0.000 1.116 62 F CA -0.814 57.051 58.000 -0.224 0.000 0.930 62 F CB 2.078 40.997 39.000 -0.134 0.000 1.146 62 F HN 0.704 nan 8.300 nan 0.000 0.447 63 A N 4.325 126.479 122.820 -1.110 0.000 2.393 63 A HA 0.972 5.292 4.320 -0.000 0.000 0.306 63 A C -1.602 175.318 177.584 -1.108 0.000 1.050 63 A CA -0.162 51.289 52.037 -0.976 0.000 0.724 63 A CB 1.261 19.806 19.000 -0.757 0.000 1.248 63 A HN 1.418 nan 8.150 nan 0.000 0.424 64 A N 0.532 122.776 122.820 -0.959 0.000 2.556 64 A HA 0.959 5.278 4.320 -0.000 0.000 0.294 64 A C -0.483 176.587 177.584 -0.856 0.000 1.091 64 A CA -0.024 51.427 52.037 -0.977 0.000 0.704 64 A CB 1.513 19.794 19.000 -1.200 0.000 1.300 64 A HN 2.490 nan 8.150 nan 0.000 0.406 65 A N 0.107 122.613 122.820 -0.523 0.000 2.393 65 A HA 0.983 5.303 4.320 -0.000 0.000 0.306 65 A C 0.328 177.937 177.584 0.042 0.000 1.050 65 A CA 0.285 52.196 52.037 -0.210 0.000 0.724 65 A CB 1.110 20.050 19.000 -0.100 0.000 1.248 65 A HN 2.852 nan 8.150 nan 0.000 0.424 66 G N 0.813 109.772 108.800 0.265 0.000 2.236 66 G HA2 0.136 4.095 3.960 -0.000 0.000 0.231 66 G HA3 0.136 4.095 3.960 -0.000 0.000 0.231 66 G C -0.568 174.544 174.900 0.354 0.000 1.334 66 G CA -0.353 44.923 45.100 0.293 0.000 1.137 66 G HN 0.863 nan 8.290 nan 0.000 0.482 67 K N 0.525 121.023 120.400 0.164 0.000 2.378 67 K HA 0.435 4.755 4.320 -0.000 0.000 0.288 67 K C 1.241 177.641 176.600 -0.333 0.000 1.057 67 K CA -0.228 56.045 56.287 -0.022 0.000 0.971 67 K CB 0.180 32.633 32.500 -0.079 0.000 0.975 67 K HN 0.419 nan 8.250 nan 0.000 0.475 68 F N 5.092 124.681 119.950 -0.601 0.000 2.027 68 F HA -0.366 4.161 4.527 -0.000 0.000 0.297 68 F C 1.635 176.921 175.800 -0.856 0.000 1.129 68 F CA 2.714 60.050 58.000 -1.106 0.000 1.195 68 F CB -0.433 38.242 39.000 -0.541 0.000 0.960 68 F HN 0.851 nan 8.300 nan 0.000 0.485 69 N N -0.519 117.949 118.700 -0.387 0.000 2.258 69 N HA -0.236 4.504 4.740 -0.000 0.000 0.187 69 N C 1.427 176.663 175.510 -0.458 0.000 1.012 69 N CA 1.900 54.735 53.050 -0.357 0.000 0.870 69 N CB -0.655 37.745 38.487 -0.144 0.000 0.977 69 N HN 0.557 nan 8.380 nan 0.000 0.434 70 E N -0.369 119.507 120.200 -0.540 0.000 2.086 70 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 70 E C 1.392 177.816 176.600 -0.294 0.000 0.975 70 E CA 0.988 57.000 56.400 -0.647 0.000 0.813 70 E CB -0.151 28.983 29.700 -0.944 0.000 0.768 70 E HN 0.687 nan 8.360 nan 0.000 0.457 71 F N 0.469 120.287 119.950 -0.220 0.000 2.512 71 F HA 0.164 4.691 4.527 -0.000 0.000 0.296 71 F C 1.544 177.249 175.800 -0.158 0.000 1.110 71 F CA 0.570 58.520 58.000 -0.083 0.000 1.446 71 F CB -0.424 38.578 39.000 0.005 0.000 1.092 71 F HN -0.154 nan 8.300 nan 0.000 0.554 72 D N 0.459 120.622 120.400 -0.394 0.000 2.183 72 D HA -0.171 4.469 4.640 -0.000 0.000 0.203 72 D C 2.058 178.234 176.300 -0.206 0.000 0.969 72 D CA 1.042 54.798 54.000 -0.407 0.000 0.842 72 D CB -0.304 39.938 40.800 -0.929 0.000 0.957 72 D HN 0.180 nan 8.370 nan 0.000 0.484 73 N N -0.172 118.433 118.700 -0.159 0.000 2.069 73 N HA -0.134 4.606 4.740 -0.000 0.000 0.191 73 N C 1.579 177.122 175.510 0.055 0.000 1.031 73 N CA 0.678 53.715 53.050 -0.022 0.000 0.852 73 N CB -0.086 38.434 38.487 0.055 0.000 1.018 73 N HN 0.189 nan 8.380 nan 0.000 0.423 74 L N 1.653 122.947 121.223 0.118 0.000 2.141 74 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 74 L C 2.488 179.385 176.870 0.045 0.000 1.094 74 L CA 1.131 56.086 54.840 0.193 0.000 0.763 74 L CB -0.946 41.247 42.059 0.224 0.000 0.908 74 L HN 0.159 nan 8.230 nan 0.000 0.437 75 R N -0.518 119.835 120.500 -0.244 0.000 2.075 75 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 75 R C 2.381 178.531 176.300 -0.250 0.000 1.126 75 R CA 1.207 56.945 56.100 -0.603 0.000 0.963 75 R CB -0.008 29.975 30.300 -0.529 0.000 0.858 75 R HN 0.263 nan 8.270 nan 0.000 0.435 76 R N -0.769 119.657 120.500 -0.124 0.000 2.075 76 R HA -0.045 4.294 4.340 -0.000 0.000 0.232 76 R C 2.346 178.635 176.300 -0.018 0.000 1.126 76 R CA 1.291 57.356 56.100 -0.058 0.000 0.963 76 R CB -0.420 29.857 30.300 -0.039 0.000 0.858 76 R HN 0.364 nan 8.270 nan 0.000 0.435 77 G N -0.006 108.801 108.800 0.011 0.000 2.422 77 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 77 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 77 G C 1.433 176.332 174.900 -0.002 0.000 1.140 77 G CA 0.768 45.882 45.100 0.023 0.000 0.775 77 G HN 0.449 nan 8.290 nan 0.000 0.545 78 G N 0.907 109.698 108.800 -0.015 0.000 2.403 78 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.216 78 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.216 78 G C 1.736 176.650 174.900 0.023 0.000 1.154 78 G CA 0.579 45.630 45.100 -0.083 0.000 0.784 78 G HN 0.426 nan 8.290 nan 0.000 0.538 79 I N 0.133 120.709 120.570 0.010 0.000 2.315 79 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 79 I C 2.821 178.965 176.117 0.045 0.000 1.117 79 I CA 1.227 62.548 61.300 0.035 0.000 1.404 79 I CB -0.061 37.941 38.000 0.003 0.000 1.071 79 I HN 0.182 nan 8.210 nan 0.000 0.419 80 Q N 0.859 120.681 119.800 0.037 0.000 2.050 80 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 80 Q C 2.065 178.093 176.000 0.047 0.000 0.980 80 Q CA 2.028 57.853 55.803 0.036 0.000 0.840 80 Q CB -0.488 28.272 28.738 0.036 0.000 0.898 80 Q HN 0.472 nan 8.270 nan 0.000 0.424 81 F N 0.132 120.028 119.950 -0.090 0.000 2.113 81 F HA -0.068 4.459 4.527 -0.000 0.000 0.297 81 F C 1.944 177.669 175.800 -0.124 0.000 1.103 81 F CA 1.604 59.537 58.000 -0.112 0.000 1.248 81 F CB -0.706 38.188 39.000 -0.175 0.000 0.999 81 F HN 0.149 nan 8.300 nan 0.000 0.475 82 A N -0.006 122.778 122.820 -0.060 0.000 1.877 82 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 82 A C 1.972 179.349 177.584 -0.345 0.000 1.186 82 A CA 2.069 53.926 52.037 -0.300 0.000 0.620 82 A CB -1.070 17.814 19.000 -0.194 0.000 0.822 82 A HN 0.447 nan 8.150 nan 0.000 0.443 83 D N -0.894 119.468 120.400 -0.062 0.000 2.178 83 D HA -0.062 4.577 4.640 -0.000 0.000 0.202 83 D C 1.969 178.271 176.300 0.002 0.000 0.974 83 D CA 1.641 55.682 54.000 0.069 0.000 0.841 83 D CB -0.418 40.436 40.800 0.090 0.000 0.953 83 D HN 0.406 nan 8.370 nan 0.000 0.478 84 T N 0.787 115.285 114.554 -0.092 0.000 2.732 84 T HA -0.063 4.287 4.350 -0.000 0.000 0.261 84 T C 1.933 176.572 174.700 -0.102 0.000 1.040 84 T CA 0.621 62.674 62.100 -0.078 0.000 1.145 84 T CB 0.191 68.993 68.868 -0.109 0.000 0.866 84 T HN 0.013 nan 8.240 nan 0.000 0.427 85 R N 0.863 121.191 120.500 -0.287 0.000 2.096 85 R HA 0.018 4.358 4.340 -0.000 0.000 0.235 85 R C 2.752 179.042 176.300 -0.016 0.000 1.127 85 R CA 1.383 57.368 56.100 -0.192 0.000 0.968 85 R CB -1.283 28.725 30.300 -0.487 0.000 0.861 85 R HN 0.492 nan 8.270 nan 0.000 0.440 86 G N -0.376 108.376 108.800 -0.079 0.000 2.422 86 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 86 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 86 G C 1.395 176.387 174.900 0.152 0.000 1.146 86 G CA 0.459 45.603 45.100 0.073 0.000 0.769 86 G HN 0.326 nan 8.290 nan 0.000 0.547 87 Y N 1.846 122.147 120.300 0.002 0.000 2.220 87 Y HA 0.170 4.720 4.550 -0.000 0.000 0.291 87 Y C 2.876 178.724 175.900 -0.087 0.000 1.129 87 Y CA 0.952 59.038 58.100 -0.023 0.000 1.161 87 Y CB -0.357 38.083 38.460 -0.033 0.000 0.997 87 Y HN 0.232 nan 8.280 nan 0.000 0.522 88 A N -1.044 121.676 122.820 -0.166 0.000 1.930 88 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 88 A C 1.232 178.426 177.584 -0.649 0.000 1.175 88 A CA 1.773 53.536 52.037 -0.456 0.000 0.627 88 A CB -0.766 17.937 19.000 -0.494 0.000 0.815 88 A HN 0.557 nan 8.150 nan 0.000 0.443 89 Y N -0.417 119.809 120.300 -0.122 0.000 2.845 89 Y HA 0.386 4.936 4.550 -0.000 0.000 0.144 89 Y C 0.070 175.925 175.900 -0.074 0.000 0.890 89 Y CA -0.152 57.890 58.100 -0.095 0.000 1.725 89 Y CB -0.044 38.368 38.460 -0.080 0.000 1.172 89 Y HN 0.372 nan 8.280 nan 0.000 0.385 90 D N -1.624 118.879 120.400 0.170 0.000 2.559 90 D HA 0.340 4.980 4.640 -0.000 0.000 0.250 90 D C 0.100 176.480 176.300 0.133 0.000 1.135 90 D CA -0.842 53.218 54.000 0.100 0.000 0.955 90 D CB 0.992 41.833 40.800 0.068 0.000 1.442 90 D HN 0.070 nan 8.370 nan 0.000 0.471 91 R N -0.651 119.948 120.500 0.164 0.000 2.148 91 R HA 0.038 4.378 4.340 -0.000 0.000 0.227 91 R C 1.453 177.923 176.300 0.282 0.000 1.103 91 R CA 0.544 56.823 56.100 0.298 0.000 0.983 91 R CB -0.055 30.403 30.300 0.262 0.000 0.874 91 R HN 0.261 nan 8.270 nan 0.000 0.451 92 R N 0.857 121.447 120.500 0.150 0.000 2.316 92 R HA -0.090 4.250 4.340 -0.000 0.000 0.202 92 R C 1.195 177.554 176.300 0.099 0.000 1.029 92 R CA 0.911 57.080 56.100 0.114 0.000 1.018 92 R CB -0.295 29.999 30.300 -0.010 0.000 0.888 92 R HN 0.347 nan 8.270 nan 0.000 0.471 93 D N 0.204 120.642 120.400 0.063 0.000 2.149 93 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 93 D C 0.034 176.316 176.300 -0.030 0.000 0.972 93 D CA 0.406 54.394 54.000 -0.019 0.000 0.835 93 D CB 0.381 41.144 40.800 -0.061 0.000 0.966 93 D HN -0.147 nan 8.370 nan 0.000 0.476 94 V N 1.583 121.474 119.914 -0.038 0.000 2.446 94 V HA 0.297 4.417 4.120 -0.000 0.000 0.276 94 V C 0.568 176.701 176.094 0.065 0.000 1.030 94 V CA 0.369 62.606 62.300 -0.105 0.000 1.033 94 V CB 0.340 31.863 31.823 -0.500 0.000 0.993 94 V HN 0.372 nan 8.190 nan 0.000 0.477 95 T N 1.256 115.843 114.554 0.055 0.000 2.906 95 T HA 0.580 4.930 4.350 -0.000 0.000 0.295 95 T C 1.161 175.903 174.700 0.070 0.000 1.075 95 T CA -0.029 62.126 62.100 0.092 0.000 1.005 95 T CB 1.889 70.803 68.868 0.076 0.000 1.136 95 T HN 0.585 nan 8.240 nan 0.000 0.498 96 G N 0.567 109.435 108.800 0.113 0.000 2.422 96 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 96 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 96 G C 1.407 176.194 174.900 -0.190 0.000 1.146 96 G CA 0.871 46.035 45.100 0.106 0.000 0.769 96 G HN 0.919 nan 8.290 nan 0.000 0.547 97 R N 0.125 120.479 120.500 -0.245 0.000 2.096 97 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 97 R C 2.458 178.570 176.300 -0.313 0.000 1.127 97 R CA 1.846 57.639 56.100 -0.512 0.000 0.968 97 R CB -0.398 29.798 30.300 -0.173 0.000 0.861 97 R HN 0.470 nan 8.270 nan 0.000 0.440 98 Q N 0.394 120.109 119.800 -0.142 0.000 2.050 98 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 98 Q C 2.236 178.151 176.000 -0.140 0.000 0.980 98 Q CA 1.643 57.399 55.803 -0.078 0.000 0.840 98 Q CB -0.009 28.753 28.738 0.039 0.000 0.898 98 Q HN 0.416 nan 8.270 nan 0.000 0.424 99 L N -0.235 120.924 121.223 -0.108 0.000 2.093 99 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 99 L C 2.426 179.196 176.870 -0.167 0.000 1.085 99 L CA 0.983 55.720 54.840 -0.172 0.000 0.755 99 L CB -0.438 41.628 42.059 0.012 0.000 0.904 99 L HN 0.275 nan 8.230 nan 0.000 0.435 100 A N -0.095 122.646 122.820 -0.133 0.000 1.902 100 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 100 A C 2.119 179.631 177.584 -0.121 0.000 1.181 100 A CA 1.975 53.958 52.037 -0.090 0.000 0.623 100 A CB -0.639 18.125 19.000 -0.393 0.000 0.818 100 A HN 0.436 nan 8.150 nan 0.000 0.443 101 N N 0.010 118.580 118.700 -0.217 0.000 2.166 101 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 101 N C 1.603 176.979 175.510 -0.223 0.000 1.019 101 N CA 1.537 54.474 53.050 -0.189 0.000 0.856 101 N CB -0.390 37.989 38.487 -0.180 0.000 0.993 101 N HN 0.190 nan 8.380 nan 0.000 0.426 102 V N -0.102 119.586 119.914 -0.377 0.000 2.548 102 V HA -0.137 3.983 4.120 -0.000 0.000 0.249 102 V C 1.349 177.215 176.094 -0.380 0.000 1.055 102 V CA 1.246 63.220 62.300 -0.543 0.000 1.065 102 V CB -0.542 30.602 31.823 -1.131 0.000 0.681 102 V HN 0.243 nan 8.190 nan 0.000 0.462 103 Y N 0.377 120.557 120.300 -0.201 0.000 2.395 103 Y HA 0.096 4.646 4.550 -0.000 0.000 0.293 103 Y C 2.440 178.287 175.900 -0.089 0.000 1.123 103 Y CA 0.783 58.820 58.100 -0.104 0.000 1.227 103 Y CB -0.909 37.536 38.460 -0.026 0.000 1.012 103 Y HN 0.297 nan 8.280 nan 0.000 0.552 104 A N 0.424 123.268 122.820 0.039 0.000 1.898 104 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 104 A C 2.186 179.749 177.584 -0.036 0.000 1.181 104 A CA 1.782 53.811 52.037 -0.013 0.000 0.620 104 A CB -0.723 18.250 19.000 -0.046 0.000 0.819 104 A HN 0.610 nan 8.150 nan 0.000 0.442 105 Q N -1.348 118.414 119.800 -0.064 0.000 2.245 105 Q HA -0.064 4.276 4.340 -0.000 0.000 0.201 105 Q C 1.625 177.593 176.000 -0.053 0.000 0.955 105 Q CA 1.658 57.422 55.803 -0.064 0.000 0.870 105 Q CB -0.691 27.994 28.738 -0.088 0.000 0.945 105 Q HN 0.439 nan 8.270 nan 0.000 0.461 106 T N 1.467 115.990 114.554 -0.052 0.000 2.770 106 T HA -0.010 4.339 4.350 -0.000 0.000 0.263 106 T C 1.707 176.383 174.700 -0.039 0.000 1.039 106 T CA 0.596 62.669 62.100 -0.045 0.000 1.142 106 T CB -0.007 68.852 68.868 -0.016 0.000 0.868 106 T HN 0.097 nan 8.240 nan 0.000 0.435 107 L N 1.371 122.597 121.223 0.005 0.000 2.093 107 L HA 0.097 4.437 4.340 -0.000 0.000 0.208 107 L C 2.848 179.740 176.870 0.037 0.000 1.085 107 L CA 1.715 56.562 54.840 0.013 0.000 0.755 107 L CB -1.808 40.276 42.059 0.041 0.000 0.904 107 L HN 0.378 nan 8.230 nan 0.000 0.435 108 G N -1.442 107.367 108.800 0.014 0.000 2.418 108 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 108 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 108 G C 1.593 176.543 174.900 0.084 0.000 1.158 108 G CA 1.223 46.349 45.100 0.044 0.000 0.771 108 G HN 0.343 nan 8.290 nan 0.000 0.545 109 T N 1.250 115.819 114.554 0.024 0.000 2.777 109 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 109 T C 2.389 177.090 174.700 0.003 0.000 1.040 109 T CA 0.810 62.914 62.100 0.007 0.000 1.141 109 T CB -0.127 68.725 68.868 -0.027 0.000 0.868 109 T HN 0.238 nan 8.240 nan 0.000 0.444 110 I N 0.258 120.810 120.570 -0.029 0.000 2.226 110 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 110 I C 2.113 178.253 176.117 0.038 0.000 1.100 110 I CA 1.199 62.452 61.300 -0.080 0.000 1.374 110 I CB -0.368 37.466 38.000 -0.276 0.000 1.057 110 I HN 0.149 nan 8.210 nan 0.000 0.413 111 F N 1.653 121.588 119.950 -0.026 0.000 2.126 111 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 111 F C 2.458 178.273 175.800 0.024 0.000 1.096 111 F CA 1.998 60.020 58.000 0.036 0.000 1.255 111 F CB -0.415 38.626 39.000 0.068 0.000 0.997 111 F HN -0.038 nan 8.300 nan 0.000 0.479 112 T N -0.976 113.611 114.554 0.055 0.000 2.866 112 T HA -0.053 4.297 4.350 -0.000 0.000 0.250 112 T C 1.652 176.320 174.700 -0.054 0.000 1.033 112 T CA 1.173 63.252 62.100 -0.035 0.000 1.145 112 T CB -0.134 68.756 68.868 0.037 0.000 0.866 112 T HN 0.044 nan 8.240 nan 0.000 0.434 113 E N 1.419 121.602 120.200 -0.027 0.000 2.047 113 E HA 0.040 4.390 4.350 -0.000 0.000 0.191 113 E C 1.138 177.716 176.600 -0.037 0.000 0.987 113 E CA 0.868 57.249 56.400 -0.032 0.000 0.799 113 E CB -0.028 29.657 29.700 -0.026 0.000 0.752 113 E HN 0.544 nan 8.360 nan 0.000 0.449 114 Q N -0.822 118.954 119.800 -0.040 0.000 2.317 114 Q HA 0.372 4.712 4.340 -0.000 0.000 0.229 114 Q C 1.052 177.036 176.000 -0.026 0.000 0.984 114 Q CA 0.074 55.862 55.803 -0.024 0.000 0.911 114 Q CB 1.114 29.845 28.738 -0.013 0.000 1.217 114 Q HN 0.197 nan 8.270 nan 0.000 0.501 115 A N 1.780 124.597 122.820 -0.006 0.000 1.877 115 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 115 A C 0.786 178.363 177.584 -0.011 0.000 1.186 115 A CA 1.451 53.481 52.037 -0.011 0.000 0.620 115 A CB 0.091 19.093 19.000 0.003 0.000 0.822 115 A HN 0.554 nan 8.150 nan 0.000 0.443 116 K N 0.042 120.459 120.400 0.028 0.000 2.324 116 K HA 0.429 4.749 4.320 -0.000 0.000 0.253 116 K C -3.074 173.592 176.600 0.110 0.000 0.932 116 K CA -2.478 53.836 56.287 0.046 0.000 0.799 116 K CB 1.973 34.509 32.500 0.060 0.000 1.154 116 K HN 0.040 nan 8.250 nan 0.000 0.425 117 P HA 0.060 nan 4.420 nan 0.000 0.277 117 P C -0.936 176.581 177.300 0.362 0.000 1.240 117 P CA -0.313 62.936 63.100 0.247 0.000 0.798 117 P CB 0.373 32.275 31.700 0.335 0.000 0.979 118 Y N 0.711 121.111 120.300 0.167 0.000 2.544 118 Y HA 0.017 4.567 4.550 -0.000 0.000 0.330 118 Y C 1.365 177.344 175.900 0.133 0.000 1.136 118 Y CA -0.063 58.116 58.100 0.130 0.000 1.417 118 Y CB -0.253 38.286 38.460 0.132 0.000 1.229 118 Y HN 0.384 nan 8.280 nan 0.000 0.532 119 E N 3.382 123.678 120.200 0.159 0.000 2.148 119 E HA 0.288 4.638 4.350 -0.000 0.000 0.308 119 E C -0.613 176.070 176.600 0.137 0.000 1.278 119 E CA -0.280 56.178 56.400 0.096 0.000 1.368 119 E CB -0.105 29.614 29.700 0.033 0.000 1.229 119 E HN 0.386 nan 8.360 nan 0.000 0.494 120 V N -1.894 118.144 119.914 0.207 0.000 3.130 120 V HA 0.599 4.719 4.120 -0.000 0.000 0.310 120 V C -0.746 175.443 176.094 0.158 0.000 1.158 120 V CA -1.071 61.350 62.300 0.203 0.000 1.029 120 V CB 2.456 34.431 31.823 0.252 0.000 1.057 120 V HN 0.233 nan 8.190 nan 0.000 0.436 121 E N 1.400 121.631 120.200 0.052 0.000 2.274 121 E HA 0.639 4.989 4.350 -0.000 0.000 0.269 121 E C -2.145 174.365 176.600 -0.150 0.000 0.891 121 E CA -0.652 55.741 56.400 -0.012 0.000 0.784 121 E CB 2.004 31.707 29.700 0.005 0.000 1.225 121 E HN 0.701 nan 8.360 nan 0.000 0.412 122 L N 2.876 123.993 121.223 -0.177 0.000 2.334 122 L HA 0.551 4.891 4.340 -0.000 0.000 0.273 122 L C -0.800 175.914 176.870 -0.260 0.000 1.013 122 L CA -0.834 53.804 54.840 -0.336 0.000 0.816 122 L CB 1.707 43.569 42.059 -0.329 0.000 1.278 122 L HN 0.668 nan 8.230 nan 0.000 0.431 123 C N 3.018 122.097 119.300 -0.369 0.000 2.396 123 C HA 0.837 5.297 4.460 -0.000 0.000 0.321 123 C C -0.751 174.193 174.990 -0.077 0.000 1.233 123 C CA -0.490 58.444 59.018 -0.140 0.000 1.440 123 C CB 0.844 28.553 27.740 -0.051 0.000 2.110 123 C HN 0.523 nan 8.230 nan 0.000 0.473 124 V N 5.707 125.712 119.914 0.152 0.000 2.448 124 V HA 0.824 4.944 4.120 -0.000 0.000 0.295 124 V C 0.418 176.744 176.094 0.385 0.000 1.025 124 V CA -0.070 62.404 62.300 0.289 0.000 0.859 124 V CB 1.388 33.402 31.823 0.319 0.000 0.988 124 V HN 1.142 nan 8.190 nan 0.000 0.431 125 A N 4.091 127.156 122.820 0.409 0.000 2.365 125 A HA 0.885 5.205 4.320 -0.000 0.000 0.318 125 A C -0.672 177.091 177.584 0.297 0.000 1.091 125 A CA -0.614 51.632 52.037 0.348 0.000 0.763 125 A CB 1.631 20.849 19.000 0.364 0.000 1.248 125 A HN 0.822 nan 8.150 nan 0.000 0.442 126 E N 1.454 121.779 120.200 0.209 0.000 2.260 126 E HA 0.534 4.884 4.350 -0.000 0.000 0.266 126 E C -0.876 175.771 176.600 0.078 0.000 0.887 126 E CA -0.681 55.817 56.400 0.163 0.000 0.777 126 E CB 1.763 31.581 29.700 0.195 0.000 1.205 126 E HN 0.763 nan 8.360 nan 0.000 0.414 127 V N 1.095 121.035 119.914 0.044 0.000 3.234 127 V HA 0.892 5.012 4.120 -0.000 0.000 0.317 127 V C 0.469 176.539 176.094 -0.041 0.000 1.081 127 V CA -0.453 61.843 62.300 -0.008 0.000 1.037 127 V CB 1.158 32.970 31.823 -0.018 0.000 1.148 127 V HN 0.770 nan 8.190 nan 0.000 0.453 128 A N 0.295 123.092 122.820 -0.039 0.000 2.296 128 A HA 0.436 4.756 4.320 -0.000 0.000 0.264 128 A C 0.258 177.810 177.584 -0.053 0.000 1.097 128 A CA -0.464 51.558 52.037 -0.025 0.000 0.811 128 A CB -0.212 18.792 19.000 0.007 0.000 1.072 128 A HN 0.995 nan 8.150 nan 0.000 0.495 129 H N -0.577 118.532 119.070 0.066 0.000 2.582 129 H HA 0.110 4.666 4.556 -0.000 0.000 0.345 129 H C -0.496 174.896 175.328 0.106 0.000 1.104 129 H CA 0.360 56.467 56.048 0.098 0.000 1.390 129 H CB 0.533 30.352 29.762 0.095 0.000 1.461 129 H HN 0.656 nan 8.280 nan 0.000 0.551 130 Y N 1.124 121.508 120.300 0.141 0.000 2.987 130 Y HA -0.112 4.438 4.550 -0.000 0.000 0.339 130 Y C 1.453 177.397 175.900 0.073 0.000 1.272 130 Y CA 1.702 59.850 58.100 0.081 0.000 1.562 130 Y CB 0.098 38.600 38.460 0.071 0.000 1.253 130 Y HN 0.993 nan 8.280 nan 0.000 0.604 131 G N 3.634 112.091 108.800 -0.571 0.000 2.162 131 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 131 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 131 G C -0.006 174.814 174.900 -0.133 0.000 0.976 131 G CA 0.293 45.156 45.100 -0.395 0.000 0.655 131 G HN 0.697 nan 8.290 nan 0.000 0.533 132 E N 0.133 120.293 120.200 -0.066 0.000 2.171 132 E HA 0.538 4.888 4.350 -0.000 0.000 0.271 132 E C -0.511 176.075 176.600 -0.024 0.000 0.916 132 E CA -0.374 56.023 56.400 -0.004 0.000 0.774 132 E CB 1.266 31.012 29.700 0.077 0.000 1.128 132 E HN 0.033 nan 8.360 nan 0.000 0.403 133 T N 4.416 118.957 114.554 -0.021 0.000 2.832 133 T HA 0.294 4.644 4.350 -0.000 0.000 0.313 133 T C -0.951 173.744 174.700 -0.009 0.000 1.035 133 T CA -0.289 61.796 62.100 -0.026 0.000 0.950 133 T CB -0.059 68.791 68.868 -0.030 0.000 0.984 133 T HN 0.336 nan 8.240 nan 0.000 0.486 134 K N 4.254 124.649 120.400 -0.008 0.000 2.542 134 K HA 0.392 4.712 4.320 -0.000 0.000 0.259 134 K C -0.579 176.015 176.600 -0.011 0.000 0.932 134 K CA -0.882 55.406 56.287 0.001 0.000 0.820 134 K CB 1.720 34.233 32.500 0.023 0.000 1.345 134 K HN 0.507 nan 8.250 nan 0.000 0.432 135 R N 2.592 123.085 120.500 -0.011 0.000 2.643 135 R HA 0.179 4.519 4.340 -0.000 0.000 0.270 135 R C -2.189 174.097 176.300 -0.023 0.000 1.061 135 R CA -1.387 54.702 56.100 -0.018 0.000 1.107 135 R CB 0.197 30.487 30.300 -0.016 0.000 0.999 135 R HN 0.364 nan 8.270 nan 0.000 0.460 136 P HA 0.017 nan 4.420 nan 0.000 0.271 136 P C -1.044 176.219 177.300 -0.061 0.000 1.218 136 P CA 0.135 63.214 63.100 -0.034 0.000 0.780 136 P CB 0.648 32.324 31.700 -0.040 0.000 0.901 137 E N 1.365 121.528 120.200 -0.060 0.000 2.199 137 E HA 0.532 4.882 4.350 -0.000 0.000 0.269 137 E C -0.878 175.588 176.600 -0.223 0.000 0.899 137 E CA -0.638 55.653 56.400 -0.181 0.000 0.772 137 E CB 1.301 30.931 29.700 -0.117 0.000 1.155 137 E HN 0.289 nan 8.360 nan 0.000 0.408 138 L N 3.293 124.267 121.223 -0.415 0.000 2.381 138 L HA 0.475 4.815 4.340 -0.000 0.000 0.274 138 L C -1.376 175.215 176.870 -0.466 0.000 0.988 138 L CA -0.758 53.917 54.840 -0.276 0.000 0.824 138 L CB 0.923 42.882 42.059 -0.166 0.000 1.263 138 L HN 0.517 nan 8.230 nan 0.000 0.410 139 Y N 1.937 122.246 120.300 0.015 0.000 2.409 139 Y HA 0.571 5.121 4.550 -0.000 0.000 0.343 139 Y C -0.129 175.759 175.900 -0.020 0.000 0.973 139 Y CA -0.733 57.364 58.100 -0.005 0.000 1.064 139 Y CB 2.004 40.477 38.460 0.021 0.000 1.207 139 Y HN 0.432 nan 8.280 nan 0.000 0.452 140 R N 3.596 124.151 120.500 0.091 0.000 2.387 140 R HA 0.690 5.030 4.340 -0.000 0.000 0.314 140 R C -1.937 174.370 176.300 0.012 0.000 0.958 140 R CA -0.661 55.448 56.100 0.016 0.000 0.846 140 R CB 0.628 30.908 30.300 -0.033 0.000 1.147 140 R HN 0.751 nan 8.270 nan 0.000 0.447 141 I N 3.659 124.218 120.570 -0.018 0.000 2.406 141 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 141 I C 0.430 176.503 176.117 -0.073 0.000 0.999 141 I CA -0.347 60.932 61.300 -0.035 0.000 1.124 141 I CB 2.126 40.127 38.000 0.002 0.000 1.289 141 I HN 0.658 nan 8.210 nan 0.000 0.441 142 T N 1.336 115.810 114.554 -0.133 0.000 2.936 142 T HA 0.310 4.660 4.350 -0.000 0.000 0.282 142 T C 1.281 175.851 174.700 -0.216 0.000 1.003 142 T CA -0.420 61.563 62.100 -0.194 0.000 1.005 142 T CB 0.584 69.227 68.868 -0.375 0.000 1.097 142 T HN 0.591 nan 8.240 nan 0.000 0.532 143 Y N 0.660 120.918 120.300 -0.070 0.000 2.228 143 Y HA -0.173 4.377 4.550 -0.000 0.000 0.285 143 Y C 1.727 177.495 175.900 -0.221 0.000 1.178 143 Y CA 1.670 59.740 58.100 -0.050 0.000 1.202 143 Y CB -1.091 37.381 38.460 0.020 0.000 0.974 143 Y HN 0.683 nan 8.280 nan 0.000 0.527 144 D N -0.793 119.137 120.400 -0.784 0.000 2.339 144 D HA 0.152 4.792 4.640 -0.000 0.000 0.217 144 D C 1.740 177.780 176.300 -0.434 0.000 1.050 144 D CA 0.653 54.068 54.000 -0.975 0.000 0.856 144 D CB 0.058 40.052 40.800 -1.344 0.000 0.922 144 D HN 0.592 nan 8.370 nan 0.000 0.518 145 G N 0.009 108.636 108.800 -0.289 0.000 2.159 145 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.227 145 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.227 145 G C 0.128 174.936 174.900 -0.154 0.000 0.986 145 G CA 0.096 45.105 45.100 -0.153 0.000 0.651 145 G HN 0.363 nan 8.290 nan 0.000 0.523 146 S N 0.084 115.650 115.700 -0.223 0.000 2.549 146 S HA 0.572 5.042 4.470 -0.000 0.000 0.279 146 S C 0.219 174.750 174.600 -0.115 0.000 1.321 146 S CA 0.097 58.194 58.200 -0.172 0.000 1.054 146 S CB 1.508 64.577 63.200 -0.219 0.000 0.899 146 S HN 0.739 nan 8.310 nan 0.000 0.497 147 I N 2.528 123.057 120.570 -0.068 0.000 2.436 147 I HA 0.699 4.869 4.170 -0.000 0.000 0.289 147 I C -0.695 175.424 176.117 0.003 0.000 1.010 147 I CA -0.696 60.594 61.300 -0.017 0.000 1.098 147 I CB 1.130 39.127 38.000 -0.004 0.000 1.266 147 I HN 0.665 nan 8.210 nan 0.000 0.434 148 A N 5.028 127.860 122.820 0.020 0.000 2.371 148 A HA 0.492 4.812 4.320 -0.000 0.000 0.311 148 A C -1.354 176.236 177.584 0.010 0.000 1.068 148 A CA -0.582 51.453 52.037 -0.004 0.000 0.744 148 A CB 1.376 20.345 19.000 -0.052 0.000 1.239 148 A HN 0.707 nan 8.150 nan 0.000 0.435 149 D N 1.953 122.332 120.400 -0.033 0.000 2.396 149 D HA 0.299 4.939 4.640 -0.000 0.000 0.225 149 D C -0.449 175.715 176.300 -0.225 0.000 1.121 149 D CA 0.107 54.013 54.000 -0.157 0.000 0.853 149 D CB 0.626 41.363 40.800 -0.105 0.000 1.043 149 D HN 0.373 nan 8.370 nan 0.000 0.500 150 E N 4.400 124.429 120.200 -0.285 0.000 2.197 150 E HA 0.202 4.552 4.350 -0.000 0.000 0.281 150 E C -1.626 174.769 176.600 -0.343 0.000 0.995 150 E CA -1.741 54.475 56.400 -0.308 0.000 0.808 150 E CB 1.772 31.286 29.700 -0.311 0.000 1.093 150 E HN 0.412 nan 8.360 nan 0.000 0.394 151 P HA 0.053 nan 4.420 nan 0.000 0.234 151 P C 0.460 177.497 177.300 -0.439 0.000 1.175 151 P CA 0.950 63.783 63.100 -0.445 0.000 0.801 151 P CB 0.620 31.989 31.700 -0.552 0.000 0.891 152 H N -1.247 117.698 119.070 -0.208 0.000 2.326 152 H HA 0.287 4.843 4.556 -0.000 0.000 0.272 152 H C 0.376 175.569 175.328 -0.225 0.000 0.949 152 H CA -0.070 55.880 56.048 -0.162 0.000 1.175 152 H CB 0.363 30.060 29.762 -0.108 0.000 1.462 152 H HN 0.068 nan 8.280 nan 0.000 0.514 153 F N -0.813 119.021 119.950 -0.193 0.000 2.645 153 F HA 0.688 5.215 4.527 -0.000 0.000 0.310 153 F C -1.780 173.947 175.800 -0.121 0.000 1.102 153 F CA -1.421 56.457 58.000 -0.204 0.000 0.952 153 F CB 1.327 40.142 39.000 -0.309 0.000 1.326 153 F HN -0.303 nan 8.300 nan 0.000 0.456 154 V N 2.176 122.142 119.914 0.086 0.000 2.638 154 V HA 0.703 4.822 4.120 -0.000 0.000 0.306 154 V C -1.088 175.083 176.094 0.129 0.000 1.052 154 V CA -0.807 61.517 62.300 0.040 0.000 0.885 154 V CB 1.891 33.721 31.823 0.012 0.000 0.999 154 V HN 0.805 nan 8.190 nan 0.000 0.424 155 V N 5.719 125.700 119.914 0.111 0.000 2.531 155 V HA 0.626 4.745 4.120 -0.000 0.000 0.301 155 V C -0.328 175.790 176.094 0.040 0.000 1.034 155 V CA -0.363 61.992 62.300 0.091 0.000 0.865 155 V CB 1.731 33.624 31.823 0.117 0.000 0.995 155 V HN 0.879 nan 8.190 nan 0.000 0.424 156 M N 2.881 122.490 119.600 0.015 0.000 2.518 156 M HA 0.806 5.286 4.480 -0.000 0.000 0.300 156 M C 0.307 176.604 176.300 -0.005 0.000 1.175 156 M CA -0.324 54.971 55.300 -0.008 0.000 0.890 156 M CB 2.407 34.974 32.600 -0.055 0.000 1.710 156 M HN 0.942 nan 8.290 nan 0.000 0.453 157 G N 0.963 109.769 108.800 0.010 0.000 2.731 157 G HA2 0.294 4.254 3.960 -0.000 0.000 0.686 157 G HA3 0.294 4.254 3.960 -0.000 0.000 0.686 157 G C 0.107 175.022 174.900 0.025 0.000 1.395 157 G CA -0.104 45.008 45.100 0.020 0.000 0.870 157 G HN 1.623 nan 8.290 nan 0.000 0.591 158 G N -0.090 108.728 108.800 0.030 0.000 2.552 158 G HA2 0.169 4.129 3.960 -0.000 0.000 0.265 158 G HA3 0.169 4.129 3.960 -0.000 0.000 0.265 158 G C 0.468 175.383 174.900 0.025 0.000 1.234 158 G CA 0.768 45.884 45.100 0.026 0.000 0.944 158 G HN 2.355 nan 8.290 nan 0.000 0.568 159 T N 1.088 115.654 114.554 0.021 0.000 2.863 159 T HA 0.450 4.800 4.350 -0.000 0.000 0.299 159 T C 1.845 176.558 174.700 0.022 0.000 0.973 159 T CA 0.849 62.962 62.100 0.021 0.000 0.994 159 T CB 0.636 69.513 68.868 0.016 0.000 0.961 159 T HN 1.246 nan 8.240 nan 0.000 0.552 160 T N 0.610 115.181 114.554 0.029 0.000 2.821 160 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 160 T C 1.631 176.352 174.700 0.036 0.000 1.046 160 T CA 0.747 62.867 62.100 0.035 0.000 1.139 160 T CB -0.170 68.724 68.868 0.042 0.000 0.871 160 T HN 0.391 nan 8.240 nan 0.000 0.454 161 E N 2.195 122.414 120.200 0.032 0.000 2.085 161 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 161 E C -0.412 176.202 176.600 0.024 0.000 0.994 161 E CA 1.310 57.730 56.400 0.032 0.000 0.801 161 E CB -1.239 28.478 29.700 0.027 0.000 0.743 161 E HN 0.457 nan 8.360 nan 0.000 0.453 162 P HA -0.094 nan 4.420 nan 0.000 0.216 162 P C 1.203 178.496 177.300 -0.012 0.000 1.153 162 P CA 1.145 64.246 63.100 0.001 0.000 0.848 162 P CB -0.012 31.688 31.700 -0.000 0.000 0.787 163 I N -0.727 119.837 120.570 -0.011 0.000 2.226 163 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 163 I C 2.329 178.407 176.117 -0.065 0.000 1.100 163 I CA 1.525 62.803 61.300 -0.036 0.000 1.374 163 I CB -1.113 36.876 38.000 -0.018 0.000 1.057 163 I HN -0.115 nan 8.210 nan 0.000 0.413 164 A N 1.383 124.205 122.820 0.003 0.000 1.902 164 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 164 A C 2.143 179.725 177.584 -0.003 0.000 1.181 164 A CA 1.723 53.799 52.037 0.066 0.000 0.623 164 A CB -0.697 18.411 19.000 0.180 0.000 0.818 164 A HN 0.440 nan 8.150 nan 0.000 0.443 165 N N 0.391 119.093 118.700 0.004 0.000 2.120 165 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 165 N C 1.975 177.454 175.510 -0.052 0.000 1.024 165 N CA 1.443 54.492 53.050 -0.002 0.000 0.852 165 N CB -0.415 38.077 38.487 0.008 0.000 1.003 165 N HN 0.480 nan 8.380 nan 0.000 0.424 166 A N 1.559 124.331 122.820 -0.080 0.000 1.902 166 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 166 A C 2.415 179.900 177.584 -0.165 0.000 1.181 166 A CA 0.925 52.904 52.037 -0.098 0.000 0.623 166 A CB -0.716 18.232 19.000 -0.088 0.000 0.818 166 A HN 0.172 nan 8.150 nan 0.000 0.443 167 L N -0.852 120.183 121.223 -0.315 0.000 2.056 167 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 167 L C 2.638 179.248 176.870 -0.433 0.000 1.078 167 L CA 1.836 56.340 54.840 -0.560 0.000 0.749 167 L CB -0.377 40.919 42.059 -1.270 0.000 0.901 167 L HN 0.411 nan 8.230 nan 0.000 0.433 168 K N 0.062 120.294 120.400 -0.280 0.000 2.057 168 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 168 K C 2.125 178.745 176.600 0.033 0.000 1.049 168 K CA 1.520 57.824 56.287 0.029 0.000 0.931 168 K CB 0.009 32.594 32.500 0.143 0.000 0.714 168 K HN 0.250 nan 8.250 nan 0.000 0.440 169 E N 0.036 120.229 120.200 -0.011 0.000 2.106 169 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 169 E C 1.376 177.968 176.600 -0.014 0.000 0.984 169 E CA 1.469 57.865 56.400 -0.007 0.000 0.806 169 E CB 0.102 29.793 29.700 -0.016 0.000 0.750 169 E HN 0.348 nan 8.360 nan 0.000 0.458 170 S N -0.923 114.757 115.700 -0.032 0.000 2.577 170 S HA 0.012 4.482 4.470 -0.000 0.000 0.219 170 S C 0.059 174.659 174.600 -0.000 0.000 0.962 170 S CA -0.668 57.514 58.200 -0.029 0.000 0.921 170 S CB -0.090 63.081 63.200 -0.047 0.000 0.789 170 S HN 0.250 nan 8.310 nan 0.000 0.497 171 Y N 2.320 122.544 120.300 -0.126 0.000 2.330 171 Y HA 0.647 5.196 4.550 -0.000 0.000 0.336 171 Y C -0.241 175.599 175.900 -0.100 0.000 1.036 171 Y CA -1.186 56.841 58.100 -0.121 0.000 1.125 171 Y CB 1.016 39.388 38.460 -0.147 0.000 1.194 171 Y HN 0.273 nan 8.280 nan 0.000 0.469 172 A N 5.405 127.753 122.820 -0.786 0.000 2.331 172 A HA 0.313 4.633 4.320 -0.000 0.000 0.320 172 A C 0.795 177.750 177.584 -1.049 0.000 1.138 172 A CA -0.331 51.302 52.037 -0.673 0.000 0.790 172 A CB 0.649 19.444 19.000 -0.342 0.000 1.206 172 A HN 0.952 nan 8.150 nan 0.000 0.470 173 E N 1.897 121.673 120.200 -0.707 0.000 2.265 173 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 173 E C -0.397 176.114 176.600 -0.148 0.000 0.996 173 E CA 1.154 57.316 56.400 -0.397 0.000 0.832 173 E CB -0.018 29.633 29.700 -0.082 0.000 0.756 173 E HN 0.596 nan 8.360 nan 0.000 0.491 174 N N 1.059 119.668 118.700 -0.152 0.000 2.813 174 N HA 0.286 5.026 4.740 -0.000 0.000 0.282 174 N C -1.138 174.345 175.510 -0.045 0.000 1.748 174 N CA -0.009 53.008 53.050 -0.055 0.000 0.860 174 N CB 1.578 40.041 38.487 -0.039 0.000 1.204 174 N HN 0.157 nan 8.380 nan 0.000 0.490 175 A N 0.553 123.356 122.820 -0.028 0.000 2.271 175 A HA 0.528 4.848 4.320 -0.000 0.000 0.288 175 A C 0.765 178.414 177.584 0.107 0.000 1.094 175 A CA -0.374 51.664 52.037 0.001 0.000 0.828 175 A CB 0.828 19.804 19.000 -0.040 0.000 1.091 175 A HN 0.316 nan 8.150 nan 0.000 0.493 176 S N -0.201 115.541 115.700 0.069 0.000 2.600 176 S HA 0.188 4.658 4.470 -0.000 0.000 0.265 176 S C 1.158 175.789 174.600 0.052 0.000 1.325 176 S CA 0.040 58.301 58.200 0.102 0.000 1.002 176 S CB 0.352 63.574 63.200 0.037 0.000 0.921 176 S HN 1.178 nan 8.310 nan 0.000 0.554 177 L N 3.218 124.452 121.223 0.018 0.000 2.046 177 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 177 L C 2.454 179.186 176.870 -0.231 0.000 1.077 177 L CA 2.482 57.129 54.840 -0.322 0.000 0.747 177 L CB -1.412 40.525 42.059 -0.202 0.000 0.896 177 L HN 0.927 nan 8.230 nan 0.000 0.432 178 T N -0.504 113.986 114.554 -0.107 0.000 2.746 178 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 178 T C 1.488 176.139 174.700 -0.082 0.000 1.039 178 T CA 1.508 63.557 62.100 -0.085 0.000 1.142 178 T CB -0.398 68.441 68.868 -0.048 0.000 0.866 178 T HN 0.420 nan 8.240 nan 0.000 0.444 179 D N 1.447 121.807 120.400 -0.067 0.000 2.117 179 D HA -0.001 4.639 4.640 -0.000 0.000 0.198 179 D C 2.413 178.675 176.300 -0.064 0.000 0.982 179 D CA 1.241 55.208 54.000 -0.056 0.000 0.828 179 D CB -0.456 40.317 40.800 -0.044 0.000 0.967 179 D HN 0.412 nan 8.370 nan 0.000 0.464 180 A N 0.959 123.728 122.820 -0.084 0.000 1.898 180 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 180 A C 2.175 179.701 177.584 -0.097 0.000 1.181 180 A CA 0.958 52.952 52.037 -0.071 0.000 0.620 180 A CB -0.692 18.248 19.000 -0.100 0.000 0.819 180 A HN 0.229 nan 8.150 nan 0.000 0.442 181 L N -0.148 120.986 121.223 -0.148 0.000 2.046 181 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 181 L C 2.400 179.225 176.870 -0.075 0.000 1.077 181 L CA 2.352 57.120 54.840 -0.120 0.000 0.747 181 L CB -0.615 41.365 42.059 -0.132 0.000 0.896 181 L HN 0.448 nan 8.230 nan 0.000 0.432 182 R N -0.396 120.063 120.500 -0.068 0.000 2.081 182 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 182 R C 2.313 178.586 176.300 -0.046 0.000 1.131 182 R CA 1.961 58.031 56.100 -0.051 0.000 0.960 182 R CB -0.327 29.946 30.300 -0.046 0.000 0.856 182 R HN 0.476 nan 8.270 nan 0.000 0.436 183 I N 0.500 121.043 120.570 -0.045 0.000 2.226 183 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 183 I C 2.543 178.629 176.117 -0.053 0.000 1.100 183 I CA 1.250 62.526 61.300 -0.041 0.000 1.374 183 I CB -0.431 37.559 38.000 -0.016 0.000 1.057 183 I HN 0.281 nan 8.210 nan 0.000 0.413 184 A N 0.580 123.369 122.820 -0.051 0.000 1.902 184 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 184 A C 2.401 179.957 177.584 -0.045 0.000 1.181 184 A CA 1.613 53.618 52.037 -0.055 0.000 0.623 184 A CB -0.889 18.086 19.000 -0.043 0.000 0.818 184 A HN 0.246 nan 8.150 nan 0.000 0.443 185 V N -0.072 119.818 119.914 -0.039 0.000 2.407 185 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 185 V C 3.011 179.087 176.094 -0.031 0.000 1.055 185 V CA 1.843 64.125 62.300 -0.030 0.000 1.049 185 V CB -1.335 30.471 31.823 -0.028 0.000 0.662 185 V HN 0.602 nan 8.190 nan 0.000 0.455 186 A N 0.199 122.996 122.820 -0.037 0.000 1.902 186 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 186 A C 2.437 179.996 177.584 -0.041 0.000 1.181 186 A CA 2.042 54.057 52.037 -0.037 0.000 0.623 186 A CB -0.771 18.206 19.000 -0.039 0.000 0.818 186 A HN 0.566 nan 8.150 nan 0.000 0.443 187 A N -0.328 122.459 122.820 -0.056 0.000 1.933 187 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 187 A C 2.156 179.713 177.584 -0.044 0.000 1.175 187 A CA 1.425 53.422 52.037 -0.067 0.000 0.628 187 A CB -0.574 18.360 19.000 -0.110 0.000 0.814 187 A HN 0.472 nan 8.150 nan 0.000 0.444 188 L N -1.112 120.091 121.223 -0.034 0.000 2.083 188 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 188 L C 2.879 179.740 176.870 -0.014 0.000 1.083 188 L CA 1.231 56.060 54.840 -0.018 0.000 0.752 188 L CB -0.445 41.608 42.059 -0.011 0.000 0.899 188 L HN 0.372 nan 8.230 nan 0.000 0.433 189 R N -0.248 120.242 120.500 -0.017 0.000 2.096 189 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 189 R C 2.373 178.666 176.300 -0.012 0.000 1.127 189 R CA 1.339 57.431 56.100 -0.013 0.000 0.968 189 R CB -0.418 29.873 30.300 -0.014 0.000 0.861 189 R HN 0.364 nan 8.270 nan 0.000 0.440 190 A N 0.576 123.387 122.820 -0.016 0.000 1.902 190 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 190 A C 2.357 179.937 177.584 -0.008 0.000 1.181 190 A CA 1.845 53.874 52.037 -0.013 0.000 0.623 190 A CB -1.017 17.971 19.000 -0.019 0.000 0.818 190 A HN 0.470 nan 8.150 nan 0.000 0.443 191 G N -0.778 108.017 108.800 -0.007 0.000 2.418 191 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.217 191 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.217 191 G C 1.291 176.193 174.900 0.003 0.000 1.158 191 G CA 1.111 46.211 45.100 -0.000 0.000 0.771 191 G HN 0.612 nan 8.290 nan 0.000 0.545 206 A N -0.751 122.072 122.820 0.005 0.000 2.209 206 A HA 0.048 4.368 4.320 -0.000 0.000 0.212 206 A C 1.764 179.353 177.584 0.009 0.000 1.158 206 A CA 1.877 53.919 52.037 0.007 0.000 0.742 206 A CB -0.203 18.800 19.000 0.005 0.000 0.790 206 A HN 0.407 nan 8.150 nan 0.000 0.472 207 S N -0.617 115.088 115.700 0.009 0.000 2.582 207 S HA 0.499 4.968 4.470 -0.000 0.000 0.234 207 S C 0.055 174.664 174.600 0.016 0.000 0.961 207 S CA -0.237 57.969 58.200 0.011 0.000 0.953 207 S CB -0.444 62.760 63.200 0.007 0.000 0.800 207 S HN 0.417 nan 8.310 nan 0.000 0.471 208 L N 0.992 122.226 121.223 0.018 0.000 2.333 208 L HA 0.611 4.951 4.340 -0.000 0.000 0.263 208 L C -0.427 176.464 176.870 0.034 0.000 1.014 208 L CA -0.655 54.199 54.840 0.023 0.000 0.820 208 L CB 2.262 44.330 42.059 0.016 0.000 1.352 208 L HN 0.061 nan 8.230 nan 0.000 0.421 209 E N 1.125 121.352 120.200 0.045 0.000 2.199 209 E HA 0.607 4.957 4.350 -0.000 0.000 0.265 209 E C -1.847 174.793 176.600 0.067 0.000 0.882 209 E CA -0.530 55.907 56.400 0.062 0.000 0.759 209 E CB 2.224 31.972 29.700 0.080 0.000 1.148 209 E HN 0.279 nan 8.360 nan 0.000 0.412 210 V N 2.160 122.110 119.914 0.059 0.000 2.789 210 V HA 0.912 5.032 4.120 -0.000 0.000 0.311 210 V C -0.607 175.510 176.094 0.038 0.000 1.073 210 V CA -0.621 61.711 62.300 0.054 0.000 0.921 210 V CB 1.558 33.390 31.823 0.015 0.000 1.009 210 V HN 0.811 nan 8.190 nan 0.000 0.426 211 A N 3.024 125.879 122.820 0.058 0.000 2.612 211 A HA 0.979 5.299 4.320 -0.000 0.000 0.293 211 A C -1.078 176.505 177.584 -0.003 0.000 1.075 211 A CA -0.338 51.657 52.037 -0.069 0.000 0.680 211 A CB 2.081 20.959 19.000 -0.203 0.000 1.279 211 A HN 1.732 nan 8.150 nan 0.000 0.411 212 V N -1.653 118.190 119.914 -0.119 0.000 3.126 212 V HA 0.813 4.933 4.120 -0.000 0.000 0.314 212 V C -0.736 175.380 176.094 0.037 0.000 1.138 212 V CA -0.923 61.388 62.300 0.018 0.000 1.034 212 V CB 1.831 33.714 31.823 0.100 0.000 1.075 212 V HN 0.801 nan 8.190 nan 0.000 0.442 213 L N 1.885 123.181 121.223 0.122 0.000 2.313 213 L HA 0.475 4.814 4.340 -0.000 0.000 0.273 213 L C -0.771 176.145 176.870 0.077 0.000 1.028 213 L CA -0.187 54.744 54.840 0.151 0.000 0.871 213 L CB 1.126 43.288 42.059 0.173 0.000 1.242 213 L HN 0.762 nan 8.230 nan 0.000 0.434 214 D N 2.602 123.047 120.400 0.075 0.000 2.422 214 D HA 0.229 4.869 4.640 -0.000 0.000 0.227 214 D C 1.043 177.365 176.300 0.037 0.000 1.190 214 D CA -0.052 53.976 54.000 0.047 0.000 0.905 214 D CB 1.780 42.622 40.800 0.070 0.000 1.034 214 D HN 0.560 nan 8.370 nan 0.000 0.507 215 A N 4.452 127.260 122.820 -0.019 0.000 2.076 215 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 215 A C 2.021 179.640 177.584 0.057 0.000 1.160 215 A CA 0.988 53.023 52.037 -0.004 0.000 0.653 215 A CB -0.417 18.543 19.000 -0.067 0.000 0.801 215 A HN 0.684 nan 8.150 nan 0.000 0.455 216 N N -0.036 118.699 118.700 0.059 0.000 2.244 216 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 216 N C 0.484 176.166 175.510 0.287 0.000 1.016 216 N CA 0.315 53.447 53.050 0.136 0.000 0.866 216 N CB -0.064 38.475 38.487 0.086 0.000 0.980 216 N HN 0.530 nan 8.380 nan 0.000 0.430 217 R N 1.058 121.666 120.500 0.180 0.000 2.643 217 R HA 0.046 4.386 4.340 -0.000 0.000 0.270 217 R C -1.201 175.164 176.300 0.109 0.000 1.061 217 R CA -1.187 54.986 56.100 0.123 0.000 1.107 217 R CB 0.301 30.649 30.300 0.079 0.000 0.999 217 R HN 0.236 nan 8.270 nan 0.000 0.460 218 P HA -0.199 nan 4.420 nan 0.000 0.213 218 P C 0.663 177.934 177.300 -0.047 0.000 1.170 218 P CA 1.635 64.579 63.100 -0.260 0.000 0.898 218 P CB 0.265 31.806 31.700 -0.266 0.000 0.787 219 R N -1.311 119.184 120.500 -0.007 0.000 2.502 219 R HA 0.206 4.546 4.340 -0.000 0.000 0.174 219 R C 0.724 177.047 176.300 0.040 0.000 1.201 219 R CA -0.127 55.992 56.100 0.031 0.000 1.151 219 R CB 0.501 30.802 30.300 0.003 0.000 1.202 219 R HN -0.113 nan 8.270 nan 0.000 0.509 220 R N 1.285 121.803 120.500 0.031 0.000 2.272 220 R HA 0.235 4.575 4.340 -0.000 0.000 0.334 220 R C 0.544 176.905 176.300 0.103 0.000 1.117 220 R CA 0.185 56.319 56.100 0.057 0.000 0.966 220 R CB 1.377 31.710 30.300 0.055 0.000 1.049 220 R HN 0.380 nan 8.270 nan 0.000 0.477 221 A N 4.479 127.373 122.820 0.124 0.000 1.933 221 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 221 A C 0.667 178.367 177.584 0.194 0.000 1.175 221 A CA 0.583 52.705 52.037 0.140 0.000 0.628 221 A CB -0.175 18.900 19.000 0.126 0.000 0.814 221 A HN 0.638 nan 8.150 nan 0.000 0.444 222 F N 0.733 120.744 119.950 0.102 0.000 2.578 222 F HA 0.375 4.902 4.527 -0.000 0.000 0.376 222 F C 0.690 176.553 175.800 0.105 0.000 1.085 222 F CA 0.340 58.417 58.000 0.128 0.000 1.260 222 F CB 0.278 39.359 39.000 0.136 0.000 1.095 222 F HN 0.211 nan 8.300 nan 0.000 0.573 223 R N 6.197 126.475 120.500 -0.370 0.000 2.522 223 R HA 0.363 4.703 4.340 -0.000 0.000 0.283 223 R C -1.133 174.925 176.300 -0.403 0.000 1.074 223 R CA -0.806 55.148 56.100 -0.244 0.000 0.925 223 R CB 1.113 31.369 30.300 -0.074 0.000 1.205 223 R HN 0.732 nan 8.270 nan 0.000 0.436 224 R N 4.074 124.420 120.500 -0.255 0.000 2.390 224 R HA 0.360 4.700 4.340 -0.000 0.000 0.291 224 R C -0.229 176.027 176.300 -0.074 0.000 1.070 224 R CA -0.266 55.738 56.100 -0.161 0.000 1.014 224 R CB 0.966 31.257 30.300 -0.014 0.000 1.007 224 R HN 0.468 nan 8.270 nan 0.000 0.466 225 I N 1.943 122.480 120.570 -0.055 0.000 2.330 225 I HA 0.155 4.325 4.170 -0.000 0.000 0.286 225 I C 0.279 176.391 176.117 -0.009 0.000 1.025 225 I CA -0.093 61.189 61.300 -0.030 0.000 1.197 225 I CB 1.714 39.692 38.000 -0.037 0.000 1.358 225 I HN 0.494 nan 8.210 nan 0.000 0.467 226 T N 3.547 118.101 114.554 -0.000 0.000 2.916 226 T HA 0.684 5.034 4.350 -0.000 0.000 0.292 226 T C 0.789 175.494 174.700 0.007 0.000 1.064 226 T CA 0.570 62.676 62.100 0.010 0.000 1.011 226 T CB 1.544 70.424 68.868 0.021 0.000 1.152 226 T HN 0.892 nan 8.240 nan 0.000 0.510 227 G N 2.576 111.381 108.800 0.009 0.000 2.685 227 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.329 227 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.329 227 G C 1.528 176.429 174.900 0.003 0.000 1.271 227 G CA 2.225 47.329 45.100 0.007 0.000 1.003 227 G HN 1.781 nan 8.290 nan 0.000 0.549 228 S N 0.519 116.221 115.700 0.003 0.000 2.370 228 S HA 0.071 4.541 4.470 -0.000 0.000 0.226 228 S C 2.673 177.272 174.600 -0.001 0.000 1.033 228 S CA 2.663 60.864 58.200 0.001 0.000 1.011 228 S CB -0.791 62.410 63.200 0.002 0.000 0.852 228 S HN 1.979 nan 8.310 nan 0.000 0.457 229 A N 1.150 123.969 122.820 -0.001 0.000 2.015 229 A HA 0.183 4.503 4.320 -0.000 0.000 0.219 229 A C 2.166 179.744 177.584 -0.009 0.000 1.163 229 A CA 1.288 53.323 52.037 -0.004 0.000 0.646 229 A CB -0.618 18.380 19.000 -0.002 0.000 0.806 229 A HN 0.497 nan 8.150 nan 0.000 0.448 230 L N -0.936 120.282 121.223 -0.009 0.000 2.131 230 L HA -0.003 4.337 4.340 -0.000 0.000 0.206 230 L C 2.309 179.171 176.870 -0.014 0.000 1.087 230 L CA 2.221 57.053 54.840 -0.013 0.000 0.767 230 L CB -0.628 41.426 42.059 -0.008 0.000 0.917 230 L HN 0.412 nan 8.230 nan 0.000 0.441 231 Q N 0.045 119.839 119.800 -0.009 0.000 2.124 231 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 231 Q C 1.967 177.961 176.000 -0.011 0.000 0.977 231 Q CA 1.738 57.536 55.803 -0.009 0.000 0.850 231 Q CB -0.347 28.388 28.738 -0.005 0.000 0.901 231 Q HN 0.577 nan 8.270 nan 0.000 0.429 232 A N -0.707 122.107 122.820 -0.011 0.000 2.239 232 A HA 0.069 4.389 4.320 -0.000 0.000 0.209 232 A C 0.969 178.544 177.584 -0.016 0.000 1.171 232 A CA 0.416 52.446 52.037 -0.011 0.000 0.768 232 A CB -0.169 18.826 19.000 -0.008 0.000 0.790 232 A HN 0.385 nan 8.150 nan 0.000 0.478 233 L N -0.620 120.590 121.223 -0.021 0.000 3.110 233 L HA 0.390 4.730 4.340 -0.000 0.000 0.266 233 L C -0.512 176.340 176.870 -0.031 0.000 1.257 233 L CA -0.082 54.740 54.840 -0.030 0.000 1.038 233 L CB 0.293 42.328 42.059 -0.041 0.000 1.395 233 L HN 0.234 nan 8.230 nan 0.000 0.566 234 L N 0.000 121.209 121.223 -0.024 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 234 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502