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 1tku_1_A DATA FIRST_RESID 3 DATA SEQUENCE NIFTPIEEAL EAYKNGEFLI VMDDEDRENE GDLIMAAELI TQEKMAFLVR DATA SEQUENCE YSSGYVCVPL SEERANQLEL PPMLAXXXXX XGTAYTITCD FAEGTTTGIS DATA SEQUENCE AHDRALTTRS LANPNSKPQD FIKPGHILPL RAVPGLLKKR RGHTEAAVQL DATA SEQUENCE STLAGLQPAG VICELVRDED GLMMRLDDCI QFGKKHGIKI ININQLVEYI DATA SEQUENCE SK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.461 175.510 -0.081 0.000 1.280 3 N CA 0.000 53.035 53.050 -0.024 0.000 0.885 3 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 4 I N -0.595 119.893 120.570 -0.137 0.000 3.739 4 I HA 0.395 4.770 4.170 0.342 0.000 0.272 4 I C -0.357 175.474 176.117 -0.477 0.000 1.167 4 I CA 0.350 61.426 61.300 -0.374 0.000 1.386 4 I CB -0.389 37.242 38.000 -0.614 0.000 1.490 4 I HN -0.108 nan 8.210 nan 0.000 0.452 5 F N 1.788 121.747 119.950 0.014 0.000 2.404 5 F HA 0.376 5.107 4.527 0.339 0.000 0.339 5 F C 0.912 176.715 175.800 0.005 0.000 1.105 5 F CA -0.505 57.501 58.000 0.011 0.000 1.087 5 F CB 0.824 39.828 39.000 0.006 0.000 1.143 5 F HN -0.255 nan 8.300 nan 0.000 0.491 6 T N 4.748 119.407 114.554 0.175 0.000 2.884 6 T HA 0.235 4.790 4.350 0.342 0.000 0.298 6 T C -2.395 172.345 174.700 0.067 0.000 0.998 6 T CA -1.119 61.035 62.100 0.091 0.000 1.124 6 T CB 0.689 69.597 68.868 0.066 0.000 0.931 6 T HN 0.202 nan 8.240 nan 0.000 0.531 7 P HA 0.094 nan 4.420 nan 0.000 0.266 7 P C 1.038 178.297 177.300 -0.069 0.000 1.195 7 P CA -0.379 62.719 63.100 -0.004 0.000 0.768 7 P CB 0.364 32.065 31.700 0.002 0.000 0.838 8 I N 2.501 122.979 120.570 -0.153 0.000 2.194 8 I HA -0.230 4.145 4.170 0.342 0.000 0.246 8 I C 1.798 177.710 176.117 -0.342 0.000 1.093 8 I CA 1.860 62.974 61.300 -0.311 0.000 1.355 8 I CB -1.232 36.413 38.000 -0.591 0.000 1.046 8 I HN 0.536 nan 8.210 nan 0.000 0.413 9 E N 0.282 120.297 120.200 -0.309 0.000 2.150 9 E HA -0.194 4.361 4.350 0.342 0.000 0.193 9 E C 1.930 178.475 176.600 -0.092 0.000 0.985 9 E CA 0.730 57.014 56.400 -0.192 0.000 0.814 9 E CB -0.009 29.645 29.700 -0.078 0.000 0.752 9 E HN 0.518 nan 8.360 nan 0.000 0.466 10 E N 0.714 120.876 120.200 -0.064 0.000 2.107 10 E HA -0.084 4.471 4.350 0.342 0.000 0.191 10 E C 2.071 178.661 176.600 -0.016 0.000 0.982 10 E CA 0.803 57.189 56.400 -0.024 0.000 0.809 10 E CB -0.173 29.522 29.700 -0.008 0.000 0.756 10 E HN 0.211 nan 8.360 nan 0.000 0.459 11 A N 1.490 124.290 122.820 -0.033 0.000 1.902 11 A HA -0.116 4.409 4.320 0.342 0.000 0.217 11 A C 2.370 179.958 177.584 0.006 0.000 1.181 11 A CA 0.955 52.989 52.037 -0.005 0.000 0.623 11 A CB -0.696 18.286 19.000 -0.029 0.000 0.818 11 A HN 0.162 nan 8.150 nan 0.000 0.443 12 L N -0.625 120.565 121.223 -0.055 0.000 2.083 12 L HA -0.166 4.379 4.340 0.342 0.000 0.209 12 L C 2.590 179.490 176.870 0.050 0.000 1.083 12 L CA 1.151 55.973 54.840 -0.030 0.000 0.752 12 L CB -0.525 41.478 42.059 -0.092 0.000 0.899 12 L HN 0.337 nan 8.230 nan 0.000 0.433 13 E N 0.251 120.466 120.200 0.024 0.000 2.106 13 E HA -0.162 4.393 4.350 0.342 0.000 0.192 13 E C 2.299 178.925 176.600 0.043 0.000 0.984 13 E CA 1.314 57.732 56.400 0.030 0.000 0.806 13 E CB -0.155 29.553 29.700 0.013 0.000 0.750 13 E HN 0.453 nan 8.360 nan 0.000 0.458 14 A N 0.368 123.219 122.820 0.053 0.000 1.898 14 A HA -0.199 4.326 4.320 0.342 0.000 0.216 14 A C 2.146 179.769 177.584 0.065 0.000 1.181 14 A CA 1.316 53.383 52.037 0.050 0.000 0.620 14 A CB -0.816 18.221 19.000 0.061 0.000 0.819 14 A HN 0.316 nan 8.150 nan 0.000 0.442 15 Y N 0.348 120.632 120.300 -0.028 0.000 2.181 15 Y HA -0.179 4.574 4.550 0.339 0.000 0.288 15 Y C 2.399 178.270 175.900 -0.049 0.000 1.146 15 Y CA 2.281 60.359 58.100 -0.037 0.000 1.164 15 Y CB -0.122 38.322 38.460 -0.026 0.000 0.982 15 Y HN 0.270 nan 8.280 nan 0.000 0.515 16 K N 0.019 120.502 120.400 0.137 0.000 2.147 16 K HA -0.200 4.325 4.320 0.342 0.000 0.205 16 K C 1.486 178.066 176.600 -0.033 0.000 1.049 16 K CA 1.237 57.555 56.287 0.052 0.000 0.936 16 K CB -0.248 32.287 32.500 0.059 0.000 0.722 16 K HN 0.247 nan 8.250 nan 0.000 0.446 17 N N 0.036 118.713 118.700 -0.039 0.000 2.362 17 N HA -0.029 4.916 4.740 0.342 0.000 0.204 17 N C 0.213 175.655 175.510 -0.114 0.000 1.166 17 N CA 0.882 53.895 53.050 -0.062 0.000 0.831 17 N CB 0.552 39.017 38.487 -0.037 0.000 1.008 17 N HN 0.432 nan 8.380 nan 0.000 0.472 18 G N 0.787 109.476 108.800 -0.185 0.000 2.143 18 G HA2 -0.255 3.909 3.960 0.342 0.000 0.248 18 G HA3 -0.255 3.909 3.960 0.342 0.000 0.248 18 G C -0.192 174.520 174.900 -0.314 0.000 0.991 18 G CA 0.135 45.072 45.100 -0.270 0.000 0.689 18 G HN 0.506 nan 8.290 nan 0.000 0.522 19 E N -0.892 119.168 120.200 -0.232 0.000 2.318 19 E HA 0.621 5.176 4.350 0.342 0.000 0.265 19 E C 0.015 176.509 176.600 -0.177 0.000 1.069 19 E CA -0.804 55.497 56.400 -0.165 0.000 0.893 19 E CB 0.835 30.518 29.700 -0.029 0.000 1.076 19 E HN 0.196 nan 8.360 nan 0.000 0.414 20 F N 0.793 120.732 119.950 -0.019 0.000 2.378 20 F HA 0.327 5.058 4.527 0.339 0.000 0.319 20 F C 0.317 176.191 175.800 0.124 0.000 1.155 20 F CA -0.372 57.665 58.000 0.062 0.000 1.157 20 F CB 0.621 39.693 39.000 0.119 0.000 1.252 20 F HN 0.080 nan 8.300 nan 0.000 0.550 21 L N 2.474 123.948 121.223 0.418 0.000 2.401 21 L HA 0.486 5.031 4.340 0.342 0.000 0.266 21 L C -0.927 176.108 176.870 0.275 0.000 0.991 21 L CA -0.767 54.253 54.840 0.300 0.000 0.818 21 L CB 2.338 44.558 42.059 0.268 0.000 1.321 21 L HN 0.430 nan 8.230 nan 0.000 0.413 22 I N 2.915 123.618 120.570 0.222 0.000 2.342 22 I HA 0.319 4.694 4.170 0.342 0.000 0.291 22 I C -0.562 175.658 176.117 0.173 0.000 1.010 22 I CA -0.573 60.838 61.300 0.186 0.000 1.308 22 I CB 1.644 39.751 38.000 0.177 0.000 1.400 22 I HN 0.175 nan 8.210 nan 0.000 0.488 23 V N 7.236 127.243 119.914 0.155 0.000 2.448 23 V HA 0.476 4.801 4.120 0.342 0.000 0.295 23 V C 0.144 176.304 176.094 0.111 0.000 1.025 23 V CA -0.668 61.696 62.300 0.106 0.000 0.859 23 V CB 1.600 33.448 31.823 0.041 0.000 0.988 23 V HN 0.591 nan 8.190 nan 0.000 0.431 24 M N 1.787 121.440 119.600 0.088 0.000 2.762 24 M HA 0.535 5.220 4.480 0.342 0.000 0.306 24 M C 0.711 176.992 176.300 -0.032 0.000 1.223 24 M CA -0.765 54.594 55.300 0.100 0.000 0.896 24 M CB 1.245 33.951 32.600 0.177 0.000 1.684 24 M HN 0.446 nan 8.290 nan 0.000 0.491 25 D N 0.937 121.340 120.400 0.005 0.000 2.097 25 D HA -0.074 4.771 4.640 0.342 0.000 0.197 25 D C 0.266 176.510 176.300 -0.094 0.000 0.984 25 D CA 1.721 55.691 54.000 -0.051 0.000 0.826 25 D CB 0.308 41.126 40.800 0.030 0.000 0.973 25 D HN 0.734 nan 8.370 nan 0.000 0.460 26 D N -1.765 118.585 120.400 -0.083 0.000 3.455 26 D HA 0.092 4.937 4.640 0.342 0.000 0.320 26 D C 0.273 176.479 176.300 -0.156 0.000 1.401 26 D CA -0.493 53.417 54.000 -0.151 0.000 0.982 26 D CB 0.097 40.844 40.800 -0.089 0.000 1.397 26 D HN -0.177 nan 8.370 nan 0.000 0.607 27 E N -0.637 119.493 120.200 -0.117 0.000 2.489 27 E HA 0.062 4.617 4.350 0.342 0.000 0.193 27 E C -0.496 176.199 176.600 0.157 0.000 1.057 27 E CA 0.001 56.438 56.400 0.061 0.000 0.866 27 E CB -0.055 29.697 29.700 0.087 0.000 0.916 27 E HN 0.341 nan 8.360 nan 0.000 0.500 28 D N 1.044 121.495 120.400 0.085 0.000 2.493 28 D HA -0.056 4.789 4.640 0.342 0.000 0.240 28 D C 0.982 177.341 176.300 0.098 0.000 1.142 28 D CA 0.283 54.330 54.000 0.078 0.000 0.872 28 D CB 0.712 41.541 40.800 0.049 0.000 1.173 28 D HN -0.056 nan 8.370 nan 0.000 0.467 29 R N 2.588 123.136 120.500 0.079 0.000 2.237 29 R HA -0.070 4.475 4.340 0.342 0.000 0.219 29 R C 0.984 177.316 176.300 0.055 0.000 1.080 29 R CA 0.757 56.898 56.100 0.068 0.000 0.995 29 R CB 0.056 30.385 30.300 0.048 0.000 0.875 29 R HN 0.617 nan 8.270 nan 0.000 0.462 30 E N 0.542 120.771 120.200 0.049 0.000 2.489 30 E HA 0.037 4.592 4.350 0.342 0.000 0.193 30 E C -0.113 176.513 176.600 0.043 0.000 1.057 30 E CA -0.179 56.243 56.400 0.038 0.000 0.866 30 E CB 0.165 29.882 29.700 0.029 0.000 0.916 30 E HN 0.257 nan 8.360 nan 0.000 0.500 31 N N 2.259 120.995 118.700 0.060 0.000 2.479 31 N HA 0.022 4.967 4.740 0.342 0.000 0.257 31 N C -0.203 175.346 175.510 0.065 0.000 1.232 31 N CA 0.571 53.663 53.050 0.069 0.000 0.920 31 N CB 0.655 39.198 38.487 0.092 0.000 1.105 31 N HN 0.114 nan 8.380 nan 0.000 0.444 32 E N -0.199 120.036 120.200 0.058 0.000 2.216 32 E HA 0.453 5.008 4.350 0.342 0.000 0.279 32 E C 0.228 176.867 176.600 0.065 0.000 0.997 32 E CA -0.898 55.523 56.400 0.035 0.000 0.817 32 E CB 1.240 30.941 29.700 0.002 0.000 1.096 32 E HN 0.518 nan 8.360 nan 0.000 0.393 33 G N 1.898 110.723 108.800 0.041 0.000 2.400 33 G HA2 0.299 4.464 3.960 0.342 0.000 0.301 33 G HA3 0.299 4.464 3.960 0.342 0.000 0.301 33 G C -0.840 174.082 174.900 0.036 0.000 1.154 33 G CA -0.297 44.842 45.100 0.065 0.000 0.852 33 G HN 0.379 nan 8.290 nan 0.000 0.511 34 D N -0.116 120.350 120.400 0.109 0.000 2.481 34 D HA 0.436 5.281 4.640 0.342 0.000 0.244 34 D C -0.223 176.144 176.300 0.112 0.000 1.057 34 D CA -0.359 53.705 54.000 0.107 0.000 0.848 34 D CB 2.045 42.996 40.800 0.250 0.000 1.388 34 D HN 0.136 nan 8.370 nan 0.000 0.475 35 L N 3.025 124.289 121.223 0.068 0.000 2.292 35 L HA 0.522 5.067 4.340 0.342 0.000 0.284 35 L C -0.741 176.290 176.870 0.268 0.000 1.065 35 L CA -0.550 54.357 54.840 0.112 0.000 0.806 35 L CB 0.668 42.657 42.059 -0.116 0.000 1.175 35 L HN 0.275 nan 8.230 nan 0.000 0.431 36 I N 4.498 125.304 120.570 0.394 0.000 2.619 36 I HA 0.524 4.899 4.170 0.342 0.000 0.292 36 I C -0.200 176.184 176.117 0.444 0.000 1.100 36 I CA -0.255 61.282 61.300 0.394 0.000 1.043 36 I CB 2.038 40.224 38.000 0.310 0.000 1.239 36 I HN 0.575 nan 8.210 nan 0.000 0.420 37 M N 3.649 123.396 119.600 0.244 0.000 2.683 37 M HA 0.955 5.640 4.480 0.342 0.000 0.274 37 M C -1.239 174.867 176.300 -0.323 0.000 1.272 37 M CA -0.939 54.226 55.300 -0.225 0.000 0.833 37 M CB 1.978 34.201 32.600 -0.629 0.000 1.708 37 M HN 0.503 nan 8.290 nan 0.000 0.463 38 A N 1.201 123.556 122.820 -0.775 0.000 2.524 38 A HA 0.567 5.092 4.320 0.342 0.000 0.250 38 A C 1.158 178.624 177.584 -0.196 0.000 1.078 38 A CA 0.241 52.043 52.037 -0.392 0.000 0.761 38 A CB -0.062 18.671 19.000 -0.445 0.000 1.012 38 A HN 1.218 nan 8.150 nan 0.000 0.500 39 A N 2.224 125.003 122.820 -0.068 0.000 1.908 39 A HA -0.188 4.337 4.320 0.342 0.000 0.218 39 A C 1.841 179.378 177.584 -0.077 0.000 1.181 39 A CA 1.766 53.773 52.037 -0.049 0.000 0.627 39 A CB -0.569 18.427 19.000 -0.007 0.000 0.818 39 A HN 0.978 nan 8.150 nan 0.000 0.445 40 E N -0.115 120.038 120.200 -0.078 0.000 2.409 40 E HA -0.041 4.514 4.350 0.342 0.000 0.198 40 E C 1.247 177.780 176.600 -0.111 0.000 1.024 40 E CA 0.898 57.247 56.400 -0.085 0.000 0.861 40 E CB -0.282 29.381 29.700 -0.063 0.000 0.788 40 E HN 0.635 nan 8.360 nan 0.000 0.521 41 L N 0.797 121.929 121.223 -0.151 0.000 2.693 41 L HA 0.278 4.823 4.340 0.342 0.000 0.235 41 L C 0.988 177.745 176.870 -0.189 0.000 1.127 41 L CA -0.502 54.233 54.840 -0.174 0.000 0.914 41 L CB 0.427 42.352 42.059 -0.223 0.000 1.193 41 L HN 0.222 nan 8.230 nan 0.000 0.502 42 I N 2.578 123.044 120.570 -0.173 0.000 2.452 42 I HA 0.073 4.447 4.170 0.342 0.000 0.287 42 I C 0.580 176.639 176.117 -0.097 0.000 1.079 42 I CA 0.639 61.849 61.300 -0.151 0.000 1.387 42 I CB 1.053 38.994 38.000 -0.099 0.000 1.404 42 I HN 0.168 nan 8.210 nan 0.000 0.522 43 T N 4.319 118.828 114.554 -0.077 0.000 2.897 43 T HA 0.172 4.727 4.350 0.342 0.000 0.278 43 T C 0.848 175.547 174.700 -0.003 0.000 0.981 43 T CA -0.462 61.610 62.100 -0.046 0.000 0.973 43 T CB 1.400 70.246 68.868 -0.036 0.000 1.092 43 T HN 0.615 nan 8.240 nan 0.000 0.543 44 Q N 0.292 120.096 119.800 0.006 0.000 2.061 44 Q HA -0.200 4.345 4.340 0.342 0.000 0.204 44 Q C 1.798 177.850 176.000 0.085 0.000 0.984 44 Q CA 2.136 57.968 55.803 0.048 0.000 0.846 44 Q CB -0.428 28.363 28.738 0.087 0.000 0.902 44 Q HN 0.803 nan 8.270 nan 0.000 0.421 45 E N 0.517 120.767 120.200 0.082 0.000 2.077 45 E HA -0.127 4.428 4.350 0.342 0.000 0.193 45 E C 2.031 178.739 176.600 0.181 0.000 0.989 45 E CA 1.353 57.821 56.400 0.114 0.000 0.800 45 E CB -0.057 29.693 29.700 0.082 0.000 0.746 45 E HN 0.321 nan 8.360 nan 0.000 0.452 46 K N -0.397 120.097 120.400 0.156 0.000 2.155 46 K HA -0.042 4.483 4.320 0.342 0.000 0.203 46 K C 1.967 178.817 176.600 0.418 0.000 1.052 46 K CA 1.052 57.509 56.287 0.283 0.000 0.948 46 K CB -0.061 32.473 32.500 0.057 0.000 0.728 46 K HN 0.073 nan 8.250 nan 0.000 0.448 47 M N 0.813 120.559 119.600 0.245 0.000 2.200 47 M HA 0.018 4.703 4.480 0.342 0.000 0.265 47 M C 1.921 178.337 176.300 0.193 0.000 1.066 47 M CA 1.261 56.691 55.300 0.217 0.000 1.127 47 M CB -0.192 32.480 32.600 0.119 0.000 1.379 47 M HN 0.084 nan 8.290 nan 0.000 0.420 48 A N -0.516 122.410 122.820 0.177 0.000 1.902 48 A HA -0.157 4.368 4.320 0.342 0.000 0.217 48 A C 2.141 179.804 177.584 0.132 0.000 1.181 48 A CA 1.675 53.786 52.037 0.124 0.000 0.623 48 A CB -1.311 17.759 19.000 0.117 0.000 0.818 48 A HN 0.611 nan 8.150 nan 0.000 0.443 49 F N 0.120 120.129 119.950 0.099 0.000 2.075 49 F HA -0.153 4.581 4.527 0.345 0.000 0.297 49 F C 1.906 177.747 175.800 0.068 0.000 1.113 49 F CA 1.831 59.904 58.000 0.122 0.000 1.218 49 F CB -0.311 38.821 39.000 0.220 0.000 0.984 49 F HN 0.214 nan 8.300 nan 0.000 0.472 50 L N 0.049 121.411 121.223 0.231 0.000 2.012 50 L HA -0.181 4.364 4.340 0.342 0.000 0.210 50 L C 2.244 179.084 176.870 -0.049 0.000 1.073 50 L CA 1.786 56.644 54.840 0.030 0.000 0.748 50 L CB -1.057 41.124 42.059 0.203 0.000 0.891 50 L HN 0.088 nan 8.230 nan 0.000 0.431 51 V N -0.119 119.789 119.914 -0.010 0.000 2.343 51 V HA -0.278 4.047 4.120 0.342 0.000 0.247 51 V C 2.779 178.784 176.094 -0.149 0.000 1.051 51 V CA 1.880 64.153 62.300 -0.045 0.000 1.036 51 V CB -0.764 31.055 31.823 -0.007 0.000 0.654 51 V HN 0.553 nan 8.190 nan 0.000 0.451 52 R N 0.200 120.542 120.500 -0.263 0.000 2.117 52 R HA -0.189 4.356 4.340 0.342 0.000 0.243 52 R C 1.627 177.547 176.300 -0.634 0.000 1.143 52 R CA 2.017 57.817 56.100 -0.499 0.000 0.968 52 R CB -0.579 29.276 30.300 -0.742 0.000 0.863 52 R HN 0.626 nan 8.270 nan 0.000 0.444 53 Y N -0.217 119.903 120.300 -0.300 0.000 2.555 53 Y HA 0.335 5.091 4.550 0.343 0.000 0.259 53 Y C 0.477 176.193 175.900 -0.306 0.000 1.179 53 Y CA -0.129 57.778 58.100 -0.323 0.000 1.230 53 Y CB 0.497 38.675 38.460 -0.470 0.000 1.146 53 Y HN 0.139 nan 8.280 nan 0.000 0.526 54 S N -1.625 114.004 115.700 -0.118 0.000 2.841 54 S HA 0.246 4.921 4.470 0.342 0.000 0.318 54 S C 1.178 175.747 174.600 -0.051 0.000 1.127 54 S CA -0.094 58.051 58.200 -0.092 0.000 0.883 54 S CB 1.041 64.198 63.200 -0.072 0.000 1.271 54 S HN 0.102 nan 8.310 nan 0.000 0.567 55 S N -0.551 115.138 115.700 -0.019 0.000 2.474 55 S HA 0.257 4.932 4.470 0.342 0.000 0.235 55 S C 1.727 176.357 174.600 0.049 0.000 0.997 55 S CA 1.092 59.297 58.200 0.008 0.000 0.949 55 S CB -1.204 62.009 63.200 0.022 0.000 0.766 55 S HN 2.412 nan 8.310 nan 0.000 0.517 56 G N -0.095 108.740 108.800 0.058 0.000 2.225 56 G HA2 -0.330 3.835 3.960 0.342 0.000 0.254 56 G HA3 -0.330 3.835 3.960 0.342 0.000 0.254 56 G C -0.017 174.973 174.900 0.149 0.000 0.988 56 G CA 0.306 45.453 45.100 0.079 0.000 0.625 56 G HN 0.612 nan 8.290 nan 0.000 0.527 57 Y N 2.423 122.736 120.300 0.022 0.000 2.623 57 Y HA 0.488 5.053 4.550 0.025 0.000 0.341 57 Y C 0.932 176.871 175.900 0.065 0.000 1.292 57 Y CA -0.690 57.434 58.100 0.041 0.000 1.840 57 Y CB -0.058 38.423 38.460 0.035 0.000 1.865 57 Y HN 0.125 nan 8.280 nan 0.000 0.440 58 V N 3.570 123.503 119.914 0.031 0.000 2.479 58 V HA -0.019 4.306 4.120 0.342 0.000 0.281 58 V C 0.402 176.492 176.094 -0.007 0.000 1.031 58 V CA -0.260 62.062 62.300 0.037 0.000 1.038 58 V CB -0.510 31.347 31.823 0.057 0.000 0.981 58 V HN 0.653 nan 8.190 nan 0.000 0.478 59 C N 4.765 124.087 119.300 0.038 0.000 2.454 59 C HA 0.703 5.368 4.460 0.342 0.000 0.336 59 C C 0.233 175.248 174.990 0.043 0.000 1.189 59 C CA -0.719 58.318 59.018 0.032 0.000 1.877 59 C CB 1.615 29.387 27.740 0.053 0.000 2.348 59 C HN 0.612 nan 8.230 nan 0.000 0.508 60 V N 3.625 123.554 119.914 0.026 0.000 2.289 60 V HA 0.270 4.594 4.120 0.342 0.000 0.272 60 V C -2.436 173.665 176.094 0.011 0.000 1.026 60 V CA -1.202 61.114 62.300 0.027 0.000 0.807 60 V CB 1.023 32.858 31.823 0.020 0.000 1.044 60 V HN 0.735 nan 8.190 nan 0.000 0.443 61 P HA 0.300 nan 4.420 nan 0.000 0.267 61 P C -0.678 176.625 177.300 0.006 0.000 1.205 61 P CA 0.423 63.528 63.100 0.008 0.000 0.765 61 P CB 0.613 32.330 31.700 0.028 0.000 0.828 62 L N 1.364 122.581 121.223 -0.011 0.000 2.376 62 L HA 0.491 5.036 4.340 0.342 0.000 0.258 62 L C 0.425 177.286 176.870 -0.014 0.000 1.013 62 L CA -0.996 53.837 54.840 -0.013 0.000 0.822 62 L CB 2.132 44.173 42.059 -0.030 0.000 1.388 62 L HN 0.263 nan 8.230 nan 0.000 0.413 63 S N -1.013 114.681 115.700 -0.010 0.000 2.593 63 S HA 0.168 4.843 4.470 0.342 0.000 0.269 63 S C 0.656 175.246 174.600 -0.015 0.000 1.334 63 S CA -0.521 57.672 58.200 -0.011 0.000 1.015 63 S CB 1.179 64.375 63.200 -0.006 0.000 0.912 63 S HN 0.720 nan 8.310 nan 0.000 0.541 64 E N 0.791 120.982 120.200 -0.014 0.000 2.110 64 E HA -0.194 4.361 4.350 0.342 0.000 0.193 64 E C 1.871 178.463 176.600 -0.013 0.000 0.988 64 E CA 1.324 57.715 56.400 -0.015 0.000 0.804 64 E CB -0.120 29.573 29.700 -0.012 0.000 0.745 64 E HN 0.832 nan 8.360 nan 0.000 0.458 65 E N 0.441 120.635 120.200 -0.010 0.000 2.077 65 E HA -0.223 4.332 4.350 0.342 0.000 0.193 65 E C 2.160 178.755 176.600 -0.008 0.000 0.989 65 E CA 0.828 57.224 56.400 -0.007 0.000 0.800 65 E CB 0.101 29.799 29.700 -0.003 0.000 0.746 65 E HN -0.074 nan 8.360 nan 0.000 0.452 66 R N 0.623 121.116 120.500 -0.011 0.000 2.075 66 R HA -0.039 4.506 4.340 0.342 0.000 0.232 66 R C 1.901 178.182 176.300 -0.030 0.000 1.126 66 R CA 1.603 57.695 56.100 -0.014 0.000 0.963 66 R CB -0.680 29.612 30.300 -0.013 0.000 0.858 66 R HN 0.146 nan 8.270 nan 0.000 0.435 67 A N 0.689 123.487 122.820 -0.037 0.000 1.933 67 A HA -0.154 4.371 4.320 0.342 0.000 0.218 67 A C 1.809 179.367 177.584 -0.042 0.000 1.175 67 A CA 1.719 53.724 52.037 -0.053 0.000 0.628 67 A CB -0.620 18.354 19.000 -0.044 0.000 0.814 67 A HN 0.423 nan 8.150 nan 0.000 0.444 68 N N -0.374 118.312 118.700 -0.024 0.000 2.120 68 N HA -0.186 4.758 4.740 0.342 0.000 0.188 68 N C 1.884 177.388 175.510 -0.011 0.000 1.024 68 N CA 1.589 54.630 53.050 -0.015 0.000 0.852 68 N CB -0.490 37.993 38.487 -0.008 0.000 1.003 68 N HN 0.786 nan 8.380 nan 0.000 0.424 69 Q N 0.472 120.268 119.800 -0.008 0.000 2.124 69 Q HA -0.012 4.533 4.340 0.342 0.000 0.202 69 Q C 1.433 177.437 176.000 0.006 0.000 0.977 69 Q CA 0.923 56.729 55.803 0.004 0.000 0.850 69 Q CB 0.029 28.773 28.738 0.010 0.000 0.901 69 Q HN 0.343 nan 8.270 nan 0.000 0.429 70 L N 0.481 121.690 121.223 -0.023 0.000 2.591 70 L HA 0.111 4.656 4.340 0.342 0.000 0.228 70 L C -0.197 176.641 176.870 -0.053 0.000 1.133 70 L CA 0.151 54.962 54.840 -0.049 0.000 0.880 70 L CB -0.023 41.932 42.059 -0.173 0.000 1.033 70 L HN 0.267 nan 8.230 nan 0.000 0.450 71 E N 0.825 121.008 120.200 -0.029 0.000 2.271 71 E HA -0.206 4.349 4.350 0.342 0.000 0.223 71 E C -0.441 176.136 176.600 -0.039 0.000 1.223 71 E CA 0.146 56.535 56.400 -0.019 0.000 0.704 71 E CB -1.313 28.391 29.700 0.007 0.000 1.194 71 E HN 0.410 nan 8.360 nan 0.000 0.375 72 L N 1.102 122.290 121.223 -0.057 0.000 2.435 72 L HA 0.365 4.910 4.340 0.342 0.000 0.253 72 L C -1.766 175.084 176.870 -0.032 0.000 1.087 72 L CA -1.749 53.054 54.840 -0.062 0.000 0.950 72 L CB 0.331 42.326 42.059 -0.107 0.000 1.304 72 L HN -0.036 nan 8.230 nan 0.000 0.453 73 P HA 0.250 nan 4.420 nan 0.000 0.274 73 P C -2.628 174.676 177.300 0.007 0.000 1.237 73 P CA -1.661 61.436 63.100 -0.004 0.000 0.793 73 P CB 0.089 31.790 31.700 0.000 0.000 0.977 74 P HA 0.050 nan 4.420 nan 0.000 0.265 74 P C 1.427 178.750 177.300 0.038 0.000 1.187 74 P CA 0.315 63.434 63.100 0.031 0.000 0.766 74 P CB 0.152 31.868 31.700 0.026 0.000 0.820 75 M N 3.445 123.082 119.600 0.062 0.000 2.149 75 M HA -0.114 4.571 4.480 0.342 0.000 0.261 75 M C 0.282 176.602 176.300 0.034 0.000 1.064 75 M CA 1.872 57.201 55.300 0.048 0.000 1.102 75 M CB -0.049 32.591 32.600 0.066 0.000 1.369 75 M HN 0.258 nan 8.290 nan 0.000 0.408 76 L N -0.084 121.165 121.223 0.043 0.000 2.409 76 L HA 0.722 5.267 4.340 0.342 0.000 0.262 76 L C -1.181 175.706 176.870 0.029 0.000 0.992 76 L CA -0.677 54.181 54.840 0.031 0.000 0.817 76 L CB 1.954 44.032 42.059 0.032 0.000 1.350 76 L HN 0.045 nan 8.230 nan 0.000 0.411 85 T N 1.219 115.742 114.554 -0.051 0.000 2.822 85 T HA 0.395 4.949 4.350 0.342 0.000 0.288 85 T C 0.934 175.477 174.700 -0.263 0.000 0.991 85 T CA 0.998 62.967 62.100 -0.218 0.000 1.176 85 T CB 0.972 69.619 68.868 -0.368 0.000 0.951 85 T HN 1.336 nan 8.240 nan 0.000 0.526 86 A N 4.832 127.505 122.820 -0.245 0.000 3.015 86 A HA 0.430 4.955 4.320 0.342 0.000 0.293 86 A C -0.242 177.251 177.584 -0.152 0.000 1.572 86 A CA -0.633 51.323 52.037 -0.134 0.000 1.274 86 A CB -0.629 18.328 19.000 -0.072 0.000 1.156 86 A HN 0.806 nan 8.150 nan 0.000 0.562 87 Y N 1.057 121.366 120.300 0.015 0.000 2.411 87 Y HA 0.342 5.093 4.550 0.335 0.000 0.333 87 Y C 1.612 177.508 175.900 -0.007 0.000 1.186 87 Y CA 0.766 58.869 58.100 0.006 0.000 1.381 87 Y CB 0.883 39.355 38.460 0.019 0.000 1.273 87 Y HN 0.623 nan 8.280 nan 0.000 0.546 88 T N 0.463 115.100 114.554 0.138 0.000 2.922 88 T HA 0.494 5.049 4.350 0.342 0.000 0.281 88 T C -0.170 174.563 174.700 0.055 0.000 1.005 88 T CA -1.050 61.087 62.100 0.061 0.000 0.982 88 T CB 1.154 70.026 68.868 0.008 0.000 1.158 88 T HN 0.649 nan 8.240 nan 0.000 0.566 89 I N 2.352 122.934 120.570 0.019 0.000 2.813 89 I HA 0.201 4.576 4.170 0.342 0.000 0.287 89 I C 1.081 177.195 176.117 -0.006 0.000 1.196 89 I CA -0.294 61.008 61.300 0.004 0.000 1.421 89 I CB 0.843 38.842 38.000 -0.002 0.000 1.365 89 I HN 1.054 nan 8.210 nan 0.000 0.591 90 T N 4.685 119.227 114.554 -0.019 0.000 2.766 90 T HA 0.462 5.017 4.350 0.342 0.000 0.295 90 T C -0.101 174.597 174.700 -0.003 0.000 1.024 90 T CA -0.280 61.804 62.100 -0.027 0.000 1.018 90 T CB 1.060 69.886 68.868 -0.070 0.000 1.002 90 T HN 0.919 nan 8.240 nan 0.000 0.532 91 C N -0.421 118.898 119.300 0.032 0.000 3.306 91 C HA 0.820 5.485 4.460 0.342 0.000 0.335 91 C C -2.073 173.041 174.990 0.206 0.000 1.382 91 C CA -0.979 58.107 59.018 0.113 0.000 1.254 91 C CB 1.197 29.000 27.740 0.105 0.000 1.555 91 C HN 0.928 nan 8.230 nan 0.000 0.463 92 D N 0.434 121.005 120.400 0.285 0.000 2.819 92 D HA 0.466 5.311 4.640 0.342 0.000 0.232 92 D C -1.310 175.190 176.300 0.334 0.000 1.160 92 D CA -0.077 54.103 54.000 0.300 0.000 0.858 92 D CB 1.891 42.833 40.800 0.237 0.000 1.610 92 D HN 0.619 nan 8.370 nan 0.000 0.481 93 F N 2.002 122.010 119.950 0.097 0.000 2.467 93 F HA 0.386 5.115 4.527 0.337 0.000 0.362 93 F C 1.214 176.938 175.800 -0.127 0.000 1.090 93 F CA -0.415 57.449 58.000 -0.226 0.000 1.202 93 F CB 1.019 39.866 39.000 -0.255 0.000 1.113 93 F HN 0.479 nan 8.300 nan 0.000 0.541 94 A N 4.253 126.710 122.820 -0.605 0.000 1.845 94 A HA -0.163 4.362 4.320 0.342 0.000 0.215 94 A C 1.029 178.393 177.584 -0.367 0.000 1.195 94 A CA 1.025 52.823 52.037 -0.398 0.000 0.616 94 A CB -0.824 17.958 19.000 -0.364 0.000 0.832 94 A HN 0.775 nan 8.150 nan 0.000 0.443 95 E N -0.866 118.963 120.200 -0.617 0.000 2.265 95 E HA 0.379 4.934 4.350 0.342 0.000 0.272 95 E C 0.785 177.383 176.600 -0.004 0.000 1.067 95 E CA 0.480 56.714 56.400 -0.278 0.000 0.900 95 E CB -0.114 29.424 29.700 -0.269 0.000 1.017 95 E HN 0.738 nan 8.360 nan 0.000 0.431 96 G N 3.197 112.025 108.800 0.047 0.000 2.179 96 G HA2 -0.245 3.920 3.960 0.342 0.000 0.220 96 G HA3 -0.245 3.920 3.960 0.342 0.000 0.220 96 G C 0.240 175.257 174.900 0.194 0.000 0.990 96 G CA 0.166 45.356 45.100 0.150 0.000 0.646 96 G HN 0.737 nan 8.290 nan 0.000 0.517 97 T N -2.094 112.533 114.554 0.122 0.000 2.932 97 T HA 0.801 5.356 4.350 0.342 0.000 0.289 97 T C 0.856 175.585 174.700 0.048 0.000 1.039 97 T CA 0.879 63.052 62.100 0.122 0.000 1.024 97 T CB 2.411 71.352 68.868 0.122 0.000 1.090 97 T HN 0.932 nan 8.240 nan 0.000 0.496 98 T N -2.295 112.278 114.554 0.031 0.000 3.429 98 T HA 0.132 4.687 4.350 0.342 0.000 0.212 98 T C 2.023 176.713 174.700 -0.016 0.000 0.980 98 T CA 0.724 62.824 62.100 0.000 0.000 1.201 98 T CB -0.838 68.020 68.868 -0.017 0.000 1.289 98 T HN 0.748 nan 8.240 nan 0.000 0.346 99 T N -0.661 113.865 114.554 -0.046 0.000 3.035 99 T HA 0.347 4.902 4.350 0.342 0.000 0.268 99 T C 2.167 176.701 174.700 -0.277 0.000 1.109 99 T CA 1.402 63.435 62.100 -0.112 0.000 1.119 99 T CB -0.901 67.905 68.868 -0.104 0.000 0.900 99 T HN 1.377 nan 8.240 nan 0.000 0.503 100 G N 1.258 109.957 108.800 -0.170 0.000 2.480 100 G HA2 -0.353 3.812 3.960 0.342 0.000 0.246 100 G HA3 -0.353 3.812 3.960 0.342 0.000 0.246 100 G C 0.744 175.479 174.900 -0.275 0.000 1.073 100 G CA 0.559 45.547 45.100 -0.188 0.000 0.643 100 G HN 0.614 nan 8.290 nan 0.000 0.525 101 I N 2.789 123.076 120.570 -0.471 0.000 3.059 101 I HA 0.291 4.666 4.170 0.342 0.000 0.270 101 I C 1.914 177.996 176.117 -0.058 0.000 1.238 101 I CA 1.195 62.361 61.300 -0.223 0.000 1.478 101 I CB -0.208 37.670 38.000 -0.204 0.000 1.097 101 I HN 0.572 nan 8.210 nan 0.000 0.455 102 S N 0.506 116.181 115.700 -0.042 0.000 2.569 102 S HA 0.221 4.896 4.470 0.342 0.000 0.274 102 S C 1.679 176.313 174.600 0.057 0.000 1.353 102 S CA -0.040 58.172 58.200 0.019 0.000 1.023 102 S CB 0.868 64.092 63.200 0.040 0.000 0.876 102 S HN 0.383 nan 8.310 nan 0.000 0.540 103 A N 1.585 124.447 122.820 0.069 0.000 1.908 103 A HA -0.194 4.331 4.320 0.342 0.000 0.218 103 A C 2.209 179.845 177.584 0.087 0.000 1.181 103 A CA 1.879 53.962 52.037 0.078 0.000 0.627 103 A CB -1.520 17.529 19.000 0.082 0.000 0.818 103 A HN 1.090 nan 8.150 nan 0.000 0.445 104 H N 0.135 119.220 119.070 0.024 0.000 2.319 104 H HA -0.152 4.607 4.556 0.339 0.000 0.299 104 H C 1.369 176.714 175.328 0.028 0.000 1.092 104 H CA 2.109 58.171 56.048 0.023 0.000 1.302 104 H CB -0.213 29.559 29.762 0.017 0.000 1.373 104 H HN 0.404 nan 8.280 nan 0.000 0.497 105 D N 0.324 120.824 120.400 0.165 0.000 2.097 105 D HA -0.071 4.774 4.640 0.342 0.000 0.197 105 D C 2.606 178.932 176.300 0.043 0.000 0.984 105 D CA 0.713 54.781 54.000 0.114 0.000 0.826 105 D CB -0.240 40.636 40.800 0.126 0.000 0.973 105 D HN 0.342 nan 8.370 nan 0.000 0.460 106 R N 0.485 121.013 120.500 0.046 0.000 2.120 106 R HA 0.004 4.548 4.340 0.342 0.000 0.234 106 R C 2.150 178.465 176.300 0.025 0.000 1.123 106 R CA 1.080 57.214 56.100 0.055 0.000 0.975 106 R CB -0.197 30.141 30.300 0.063 0.000 0.866 106 R HN 0.112 nan 8.270 nan 0.000 0.446 107 A N 1.272 124.081 122.820 -0.017 0.000 1.898 107 A HA -0.144 4.381 4.320 0.342 0.000 0.216 107 A C 2.070 179.593 177.584 -0.101 0.000 1.181 107 A CA 0.909 52.916 52.037 -0.051 0.000 0.620 107 A CB -0.428 18.530 19.000 -0.069 0.000 0.819 107 A HN 0.224 nan 8.150 nan 0.000 0.442 108 L N -0.096 121.028 121.223 -0.165 0.000 2.017 108 L HA -0.115 4.430 4.340 0.342 0.000 0.208 108 L C 2.377 179.166 176.870 -0.136 0.000 1.073 108 L CA 2.877 57.605 54.840 -0.188 0.000 0.745 108 L CB -1.230 40.712 42.059 -0.196 0.000 0.894 108 L HN 0.353 nan 8.230 nan 0.000 0.432 109 T N -0.956 113.602 114.554 0.006 0.000 2.746 109 T HA -0.165 4.390 4.350 0.342 0.000 0.267 109 T C 1.718 176.476 174.700 0.097 0.000 1.039 109 T CA 1.917 64.096 62.100 0.131 0.000 1.142 109 T CB -0.462 68.538 68.868 0.219 0.000 0.866 109 T HN 0.468 nan 8.240 nan 0.000 0.444 110 T N 1.894 116.470 114.554 0.037 0.000 2.708 110 T HA -0.057 4.498 4.350 0.342 0.000 0.266 110 T C 2.155 176.842 174.700 -0.021 0.000 1.037 110 T CA 0.942 63.055 62.100 0.021 0.000 1.146 110 T CB -0.156 68.719 68.868 0.012 0.000 0.865 110 T HN 0.367 nan 8.240 nan 0.000 0.435 111 R N 0.995 121.449 120.500 -0.078 0.000 2.096 111 R HA -0.006 4.539 4.340 0.342 0.000 0.235 111 R C 2.852 179.071 176.300 -0.135 0.000 1.127 111 R CA 1.357 57.391 56.100 -0.111 0.000 0.968 111 R CB -0.370 29.843 30.300 -0.145 0.000 0.861 111 R HN 0.271 nan 8.270 nan 0.000 0.440 112 S N 1.317 116.887 115.700 -0.218 0.000 2.382 112 S HA -0.051 4.624 4.470 0.342 0.000 0.228 112 S C 1.945 176.606 174.600 0.102 0.000 1.027 112 S CA 0.893 58.916 58.200 -0.295 0.000 0.991 112 S CB -0.114 62.554 63.200 -0.887 0.000 0.823 112 S HN 0.224 nan 8.310 nan 0.000 0.469 113 L N 0.784 122.106 121.223 0.164 0.000 2.201 113 L HA -0.070 4.475 4.340 0.342 0.000 0.212 113 L C 2.575 179.470 176.870 0.041 0.000 1.105 113 L CA 1.020 55.924 54.840 0.107 0.000 0.775 113 L CB -0.477 41.591 42.059 0.016 0.000 0.913 113 L HN 0.337 nan 8.230 nan 0.000 0.440 114 A N -0.705 122.125 122.820 0.017 0.000 1.975 114 A HA -0.108 4.417 4.320 0.342 0.000 0.215 114 A C 1.123 178.709 177.584 0.003 0.000 1.170 114 A CA 0.066 52.104 52.037 0.002 0.000 0.656 114 A CB -0.563 18.428 19.000 -0.015 0.000 0.821 114 A HN 0.432 nan 8.150 nan 0.000 0.449 115 N N 1.494 120.190 118.700 -0.007 0.000 2.417 115 N HA 0.038 4.983 4.740 0.342 0.000 0.272 115 N C -1.541 173.986 175.510 0.027 0.000 1.304 115 N CA -0.833 52.211 53.050 -0.009 0.000 0.906 115 N CB 0.930 39.386 38.487 -0.051 0.000 1.135 115 N HN 0.163 nan 8.380 nan 0.000 0.483 116 P HA -0.148 nan 4.420 nan 0.000 0.228 116 P C -0.248 177.078 177.300 0.043 0.000 1.151 116 P CA 1.331 64.449 63.100 0.031 0.000 0.770 116 P CB 0.145 31.857 31.700 0.020 0.000 0.786 117 N N -0.934 117.791 118.700 0.043 0.000 2.373 117 N HA 0.037 4.982 4.740 0.342 0.000 0.181 117 N C 0.265 175.827 175.510 0.088 0.000 1.082 117 N CA -0.200 52.881 53.050 0.052 0.000 0.885 117 N CB 0.073 38.582 38.487 0.036 0.000 0.977 117 N HN 0.024 nan 8.380 nan 0.000 0.462 118 S N 1.156 116.928 115.700 0.120 0.000 2.572 118 S HA 0.139 4.814 4.470 0.342 0.000 0.279 118 S C 0.210 174.953 174.600 0.239 0.000 1.341 118 S CA 0.164 58.495 58.200 0.218 0.000 1.043 118 S CB 0.881 64.282 63.200 0.335 0.000 0.887 118 S HN 0.128 nan 8.310 nan 0.000 0.516 119 K N 2.138 122.699 120.400 0.268 0.000 2.281 119 K HA 0.348 4.873 4.320 0.342 0.000 0.242 119 K C -2.115 174.670 176.600 0.308 0.000 0.971 119 K CA -2.307 54.109 56.287 0.215 0.000 0.834 119 K CB 0.908 33.486 32.500 0.129 0.000 1.181 119 K HN 0.143 nan 8.250 nan 0.000 0.435 120 P HA -0.274 nan 4.420 nan 0.000 0.215 120 P C 1.010 178.456 177.300 0.243 0.000 1.157 120 P CA 1.415 64.638 63.100 0.205 0.000 0.874 120 P CB 0.192 31.953 31.700 0.102 0.000 0.790 121 Q N -0.857 119.032 119.800 0.148 0.000 2.500 121 Q HA -0.127 4.417 4.340 0.342 0.000 0.213 121 Q C 0.549 176.569 176.000 0.034 0.000 0.974 121 Q CA 1.307 57.161 55.803 0.086 0.000 0.918 121 Q CB -0.948 27.813 28.738 0.039 0.000 0.980 121 Q HN 0.279 nan 8.270 nan 0.000 0.505 122 D N 0.119 120.546 120.400 0.046 0.000 2.347 122 D HA 0.090 4.935 4.640 0.342 0.000 0.215 122 D C -0.398 175.592 176.300 -0.517 0.000 0.976 122 D CA 0.375 54.209 54.000 -0.277 0.000 0.884 122 D CB -0.020 40.633 40.800 -0.243 0.000 0.915 122 D HN 0.171 nan 8.370 nan 0.000 0.526 123 F N 0.097 120.038 119.950 -0.015 0.000 2.507 123 F HA 0.460 5.189 4.527 0.337 0.000 0.327 123 F C 0.538 176.334 175.800 -0.006 0.000 1.068 123 F CA -1.077 56.934 58.000 0.017 0.000 0.965 123 F CB 1.492 40.547 39.000 0.092 0.000 1.192 123 F HN -0.377 nan 8.300 nan 0.000 0.476 124 I N 2.266 122.946 120.570 0.183 0.000 2.412 124 I HA 0.405 4.780 4.170 0.342 0.000 0.296 124 I C -0.718 175.472 176.117 0.122 0.000 0.987 124 I CA -0.716 60.648 61.300 0.107 0.000 1.180 124 I CB 1.614 39.652 38.000 0.063 0.000 1.340 124 I HN 0.508 nan 8.210 nan 0.000 0.455 125 K N 6.550 126.996 120.400 0.077 0.000 2.427 125 K HA 0.519 5.044 4.320 0.342 0.000 0.252 125 K C -2.368 174.244 176.600 0.021 0.000 0.931 125 K CA -1.472 54.844 56.287 0.048 0.000 0.793 125 K CB 1.938 34.462 32.500 0.041 0.000 1.211 125 K HN 0.402 nan 8.250 nan 0.000 0.426 126 P HA 0.333 nan 4.420 nan 0.000 0.275 126 P C -0.362 176.919 177.300 -0.032 0.000 1.266 126 P CA -0.344 62.741 63.100 -0.025 0.000 0.793 126 P CB 1.062 32.728 31.700 -0.055 0.000 1.074 127 G N -1.094 107.662 108.800 -0.073 0.000 3.003 127 G HA2 0.323 4.488 3.960 0.342 0.000 0.243 127 G HA3 0.323 4.488 3.960 0.342 0.000 0.243 127 G C -0.713 174.017 174.900 -0.284 0.000 1.176 127 G CA -0.279 44.780 45.100 -0.067 0.000 0.812 127 G HN 0.566 nan 8.290 nan 0.000 0.584 128 H N -1.321 117.770 119.070 0.036 0.000 2.784 128 H HA 0.480 5.228 4.556 0.319 0.000 0.273 128 H C -0.347 174.977 175.328 -0.006 0.000 1.112 128 H CA -0.119 55.937 56.048 0.013 0.000 1.162 128 H CB 0.678 30.458 29.762 0.029 0.000 1.586 128 H HN 0.087 nan 8.280 nan 0.000 0.548 129 I N 1.026 121.645 120.570 0.082 0.000 2.530 129 I HA 0.202 4.576 4.170 0.342 0.000 0.297 129 I C -0.732 175.376 176.117 -0.016 0.000 1.011 129 I CA -0.680 60.643 61.300 0.039 0.000 1.107 129 I CB 1.966 40.015 38.000 0.082 0.000 1.285 129 I HN 0.017 nan 8.210 nan 0.000 0.436 130 L N 8.277 129.470 121.223 -0.050 0.000 2.321 130 L HA 0.454 4.999 4.340 0.342 0.000 0.272 130 L C -2.314 174.571 176.870 0.025 0.000 1.050 130 L CA -1.403 53.421 54.840 -0.026 0.000 0.893 130 L CB 0.450 42.457 42.059 -0.087 0.000 1.272 130 L HN 0.323 nan 8.230 nan 0.000 0.435 131 P HA 0.260 nan 4.420 nan 0.000 0.275 131 P C -0.849 176.448 177.300 -0.005 0.000 1.228 131 P CA -0.082 63.013 63.100 -0.008 0.000 0.786 131 P CB 0.813 32.486 31.700 -0.045 0.000 0.927 132 L N 2.444 123.644 121.223 -0.038 0.000 2.370 132 L HA 0.541 5.086 4.340 0.342 0.000 0.266 132 L C 0.437 177.271 176.870 -0.060 0.000 1.002 132 L CA -0.863 53.927 54.840 -0.084 0.000 0.818 132 L CB 2.268 44.251 42.059 -0.128 0.000 1.325 132 L HN 0.184 nan 8.230 nan 0.000 0.418 133 R N 1.732 122.194 120.500 -0.064 0.000 2.204 133 R HA 0.541 5.086 4.340 0.342 0.000 0.341 133 R C -0.252 176.024 176.300 -0.040 0.000 1.035 133 R CA -0.351 55.723 56.100 -0.042 0.000 0.887 133 R CB 1.455 31.736 30.300 -0.031 0.000 1.114 133 R HN 0.706 nan 8.270 nan 0.000 0.473 134 A N 3.136 125.938 122.820 -0.029 0.000 2.401 134 A HA 0.286 4.811 4.320 0.342 0.000 0.259 134 A C 0.522 178.095 177.584 -0.018 0.000 1.103 134 A CA -0.659 51.364 52.037 -0.023 0.000 0.789 134 A CB 0.432 19.424 19.000 -0.014 0.000 1.035 134 A HN 0.618 nan 8.150 nan 0.000 0.491 135 V N 0.821 120.725 119.914 -0.017 0.000 2.811 135 V HA 0.394 4.719 4.120 0.342 0.000 0.302 135 V C -2.545 173.542 176.094 -0.012 0.000 1.063 135 V CA -1.858 60.434 62.300 -0.014 0.000 1.088 135 V CB 0.121 31.937 31.823 -0.013 0.000 0.982 135 V HN 0.704 nan 8.190 nan 0.000 0.485 136 P HA 0.345 nan 4.420 nan 0.000 0.265 136 P C 0.953 178.247 177.300 -0.010 0.000 1.193 136 P CA 1.651 64.745 63.100 -0.009 0.000 0.765 136 P CB 0.808 32.503 31.700 -0.008 0.000 0.823 137 G N 1.556 110.350 108.800 -0.010 0.000 2.213 137 G HA2 -0.289 3.876 3.960 0.342 0.000 0.236 137 G HA3 -0.289 3.876 3.960 0.342 0.000 0.236 137 G C 0.452 175.344 174.900 -0.013 0.000 0.991 137 G CA 0.059 45.153 45.100 -0.012 0.000 0.629 137 G HN 0.558 nan 8.290 nan 0.000 0.517 138 L N -1.640 119.575 121.223 -0.013 0.000 5.840 138 L HA -0.365 4.180 4.340 0.342 0.000 0.053 138 L C 2.448 179.307 176.870 -0.019 0.000 2.327 138 L CA 1.941 56.772 54.840 -0.016 0.000 1.715 138 L CB -1.393 40.656 42.059 -0.017 0.000 2.706 138 L HN 0.172 nan 8.230 nan 0.000 0.957 139 L N -0.269 120.940 121.223 -0.023 0.000 2.353 139 L HA -0.156 4.389 4.340 0.342 0.000 0.220 139 L C 2.354 179.210 176.870 -0.023 0.000 1.133 139 L CA 1.320 56.144 54.840 -0.027 0.000 0.798 139 L CB -0.475 41.563 42.059 -0.035 0.000 0.922 139 L HN 0.405 nan 8.230 nan 0.000 0.445 140 K N -0.424 119.965 120.400 -0.020 0.000 2.418 140 K HA -0.103 4.422 4.320 0.342 0.000 0.195 140 K C 1.802 178.392 176.600 -0.016 0.000 1.035 140 K CA 0.422 56.698 56.287 -0.018 0.000 1.003 140 K CB 0.285 32.775 32.500 -0.018 0.000 0.793 140 K HN 0.008 nan 8.250 nan 0.000 0.494 141 K N 0.626 121.017 120.400 -0.015 0.000 2.367 141 K HA 0.126 4.651 4.320 0.342 0.000 0.198 141 K C -0.061 176.533 176.600 -0.011 0.000 1.132 141 K CA 0.320 56.600 56.287 -0.012 0.000 0.941 141 K CB 0.794 33.287 32.500 -0.011 0.000 1.052 141 K HN -0.170 nan 8.250 nan 0.000 0.507 142 R N 0.431 120.924 120.500 -0.012 0.000 2.510 142 R HA 0.303 4.848 4.340 0.342 0.000 0.287 142 R C -1.056 175.237 176.300 -0.013 0.000 1.084 142 R CA -0.441 55.653 56.100 -0.010 0.000 0.934 142 R CB 0.939 31.234 30.300 -0.008 0.000 1.201 142 R HN -0.060 nan 8.270 nan 0.000 0.431 143 R N 2.449 122.942 120.500 -0.012 0.000 4.263 143 R HA 0.168 4.713 4.340 0.342 0.000 0.248 143 R C 0.307 176.602 176.300 -0.009 0.000 1.796 143 R CA 0.036 56.122 56.100 -0.023 0.000 1.518 143 R CB 0.831 31.114 30.300 -0.028 0.000 1.342 143 R HN 0.588 nan 8.270 nan 0.000 0.706 144 G N -1.191 107.615 108.800 0.010 0.000 2.502 144 G HA2 0.094 4.259 3.960 0.342 0.000 0.305 144 G HA3 0.094 4.259 3.960 0.342 0.000 0.305 144 G C 0.065 175.006 174.900 0.068 0.000 1.190 144 G CA -0.554 44.589 45.100 0.072 0.000 0.933 144 G HN 0.332 nan 8.290 nan 0.000 0.503 145 H N -0.421 118.642 119.070 -0.011 0.000 2.457 145 H HA -0.007 4.757 4.556 0.347 0.000 0.294 145 H C 2.715 178.042 175.328 -0.002 0.000 1.064 145 H CA 1.761 57.809 56.048 0.001 0.000 1.330 145 H CB -0.031 29.741 29.762 0.015 0.000 1.395 145 H HN 0.430 nan 8.280 nan 0.000 0.541 146 T N 0.422 115.036 114.554 0.100 0.000 2.674 146 T HA -0.135 4.420 4.350 0.342 0.000 0.265 146 T C 1.762 176.472 174.700 0.018 0.000 1.039 146 T CA 1.582 63.703 62.100 0.036 0.000 1.150 146 T CB -0.096 68.764 68.868 -0.014 0.000 0.864 146 T HN 0.341 nan 8.240 nan 0.000 0.427 147 E N 1.289 121.491 120.200 0.004 0.000 2.110 147 E HA 0.051 4.605 4.350 0.342 0.000 0.193 147 E C 2.319 178.904 176.600 -0.025 0.000 0.988 147 E CA 0.994 57.387 56.400 -0.012 0.000 0.804 147 E CB -0.526 29.164 29.700 -0.017 0.000 0.745 147 E HN 0.489 nan 8.360 nan 0.000 0.458 148 A N 0.951 123.749 122.820 -0.037 0.000 1.902 148 A HA -0.105 4.420 4.320 0.342 0.000 0.217 148 A C 2.359 179.910 177.584 -0.056 0.000 1.181 148 A CA 1.874 53.869 52.037 -0.070 0.000 0.623 148 A CB -0.841 18.085 19.000 -0.123 0.000 0.818 148 A HN 0.295 nan 8.150 nan 0.000 0.443 149 A N -0.558 122.263 122.820 0.002 0.000 1.877 149 A HA -0.020 4.504 4.320 0.342 0.000 0.216 149 A C 2.215 179.817 177.584 0.030 0.000 1.186 149 A CA 1.864 53.930 52.037 0.049 0.000 0.620 149 A CB -0.993 18.068 19.000 0.102 0.000 0.822 149 A HN 0.428 nan 8.150 nan 0.000 0.443 150 V N -0.237 119.687 119.914 0.018 0.000 2.515 150 V HA -0.268 4.057 4.120 0.342 0.000 0.250 150 V C 2.692 178.777 176.094 -0.015 0.000 1.058 150 V CA 2.289 64.597 62.300 0.014 0.000 1.064 150 V CB -0.764 31.063 31.823 0.007 0.000 0.675 150 V HN 0.718 nan 8.190 nan 0.000 0.461 151 Q N -0.015 119.760 119.800 -0.042 0.000 2.079 151 Q HA -0.142 4.403 4.340 0.342 0.000 0.200 151 Q C 2.097 178.030 176.000 -0.112 0.000 0.974 151 Q CA 1.786 57.554 55.803 -0.058 0.000 0.840 151 Q CB -0.308 28.395 28.738 -0.058 0.000 0.898 151 Q HN 0.601 nan 8.270 nan 0.000 0.430 152 L N -0.477 120.619 121.223 -0.211 0.000 2.017 152 L HA -0.199 4.346 4.340 0.342 0.000 0.208 152 L C 2.442 179.077 176.870 -0.391 0.000 1.073 152 L CA 1.405 55.966 54.840 -0.465 0.000 0.745 152 L CB -0.453 41.079 42.059 -0.878 0.000 0.894 152 L HN 0.189 nan 8.230 nan 0.000 0.432 153 S N -1.008 114.620 115.700 -0.119 0.000 2.382 153 S HA -0.175 4.499 4.470 0.342 0.000 0.228 153 S C 1.981 176.617 174.600 0.060 0.000 1.027 153 S CA 1.771 60.061 58.200 0.151 0.000 0.991 153 S CB -0.278 63.036 63.200 0.190 0.000 0.823 153 S HN 0.453 nan 8.310 nan 0.000 0.469 154 T N 2.851 117.411 114.554 0.010 0.000 2.708 154 T HA 0.042 4.597 4.350 0.342 0.000 0.266 154 T C 1.742 176.448 174.700 0.009 0.000 1.037 154 T CA 0.981 63.087 62.100 0.011 0.000 1.146 154 T CB -0.442 68.427 68.868 0.002 0.000 0.865 154 T HN 0.257 nan 8.240 nan 0.000 0.435 155 L N 0.742 121.958 121.223 -0.012 0.000 2.191 155 L HA -0.020 4.525 4.340 0.342 0.000 0.212 155 L C 2.645 179.521 176.870 0.011 0.000 1.103 155 L CA 0.877 55.721 54.840 0.006 0.000 0.769 155 L CB -0.480 41.572 42.059 -0.011 0.000 0.908 155 L HN 0.228 nan 8.230 nan 0.000 0.438 156 A N -0.497 122.330 122.820 0.011 0.000 2.251 156 A HA 0.312 4.837 4.320 0.342 0.000 0.209 156 A C 1.737 179.358 177.584 0.061 0.000 1.187 156 A CA 0.620 52.693 52.037 0.060 0.000 0.823 156 A CB -0.427 18.675 19.000 0.171 0.000 0.846 156 A HN 0.487 nan 8.150 nan 0.000 0.486 157 G N -1.072 107.755 108.800 0.045 0.000 2.153 157 G HA2 -0.233 3.932 3.960 0.342 0.000 0.252 157 G HA3 -0.233 3.932 3.960 0.342 0.000 0.252 157 G C 0.116 175.039 174.900 0.038 0.000 0.994 157 G CA 0.690 45.812 45.100 0.036 0.000 0.698 157 G HN 0.461 nan 8.290 nan 0.000 0.521 158 L N -0.774 120.481 121.223 0.055 0.000 2.397 158 L HA 0.530 5.075 4.340 0.342 0.000 0.266 158 L C 0.853 177.748 176.870 0.041 0.000 1.040 158 L CA -1.387 53.482 54.840 0.049 0.000 0.800 158 L CB 0.391 42.494 42.059 0.074 0.000 1.324 158 L HN -0.021 nan 8.230 nan 0.000 0.469 159 Q N 2.064 121.881 119.800 0.029 0.000 2.361 159 Q HA 0.085 4.630 4.340 0.342 0.000 0.276 159 Q C -2.054 173.967 176.000 0.035 0.000 1.022 159 Q CA -1.457 54.360 55.803 0.024 0.000 0.898 159 Q CB 0.086 28.831 28.738 0.012 0.000 1.246 159 Q HN 0.235 nan 8.270 nan 0.000 0.410 160 P HA 0.112 nan 4.420 nan 0.000 0.238 160 P C -1.198 176.119 177.300 0.028 0.000 1.729 160 P CA 0.277 63.394 63.100 0.027 0.000 1.055 160 P CB -0.184 31.525 31.700 0.015 0.000 1.980 161 A N 0.882 123.728 122.820 0.044 0.000 2.520 161 A HA 0.777 5.302 4.320 0.342 0.000 0.298 161 A C -0.338 177.288 177.584 0.070 0.000 1.051 161 A CA -0.495 51.566 52.037 0.040 0.000 0.690 161 A CB 1.783 20.794 19.000 0.019 0.000 1.281 161 A HN 0.363 nan 8.150 nan 0.000 0.402 162 G N -0.904 107.941 108.800 0.075 0.000 2.798 162 G HA2 0.759 4.924 3.960 0.342 0.000 0.286 162 G HA3 0.759 4.924 3.960 0.342 0.000 0.286 162 G C -1.583 173.368 174.900 0.084 0.000 1.389 162 G CA -0.304 44.863 45.100 0.112 0.000 0.894 162 G HN 1.857 nan 8.290 nan 0.000 0.488 163 V N 0.553 120.531 119.914 0.107 0.000 2.733 163 V HA 0.798 5.123 4.120 0.342 0.000 0.306 163 V C -0.856 175.341 176.094 0.173 0.000 1.084 163 V CA -0.709 61.658 62.300 0.113 0.000 0.905 163 V CB 1.343 33.222 31.823 0.093 0.000 1.010 163 V HN 1.014 nan 8.190 nan 0.000 0.424 164 I N 3.905 124.567 120.570 0.154 0.000 3.095 164 I HA 0.952 5.327 4.170 0.342 0.000 0.310 164 I C -1.079 175.116 176.117 0.130 0.000 1.196 164 I CA -0.575 60.826 61.300 0.168 0.000 0.985 164 I CB 2.065 40.159 38.000 0.157 0.000 1.250 164 I HN 0.802 nan 8.210 nan 0.000 0.446 165 C N 2.524 121.889 119.300 0.108 0.000 3.283 165 C HA 0.379 5.044 4.460 0.342 0.000 0.359 165 C C -1.195 173.807 174.990 0.019 0.000 1.160 165 C CA -0.303 58.757 59.018 0.069 0.000 1.232 165 C CB 2.128 29.905 27.740 0.063 0.000 1.571 165 C HN 0.968 nan 8.230 nan 0.000 0.522 166 E N 2.741 122.941 120.200 -0.001 0.000 2.290 166 E HA 0.453 5.008 4.350 0.342 0.000 0.277 166 E C -0.518 176.029 176.600 -0.088 0.000 1.035 166 E CA 0.107 56.480 56.400 -0.044 0.000 0.873 166 E CB 0.482 30.155 29.700 -0.044 0.000 1.029 166 E HN 0.490 nan 8.360 nan 0.000 0.419 167 L N 3.204 124.343 121.223 -0.140 0.000 2.453 167 L HA 0.234 4.778 4.340 0.342 0.000 0.272 167 L C -0.123 176.647 176.870 -0.167 0.000 1.182 167 L CA -0.421 54.274 54.840 -0.241 0.000 0.858 167 L CB 0.278 42.112 42.059 -0.376 0.000 1.120 167 L HN 0.388 nan 8.230 nan 0.000 0.474 168 V N 0.939 120.762 119.914 -0.152 0.000 2.789 168 V HA 0.557 4.882 4.120 0.342 0.000 0.311 168 V C -0.270 175.790 176.094 -0.057 0.000 1.073 168 V CA -1.204 61.045 62.300 -0.086 0.000 0.921 168 V CB 1.844 33.631 31.823 -0.059 0.000 1.009 168 V HN 0.666 nan 8.190 nan 0.000 0.426 169 R N 2.287 122.770 120.500 -0.029 0.000 2.491 169 R HA 0.264 4.809 4.340 0.342 0.000 0.283 169 R C 0.272 176.587 176.300 0.024 0.000 1.072 169 R CA -0.310 55.794 56.100 0.007 0.000 1.048 169 R CB 0.594 30.898 30.300 0.007 0.000 0.983 169 R HN 0.807 nan 8.270 nan 0.000 0.450 170 D N 2.501 122.937 120.400 0.059 0.000 2.144 170 D HA -0.127 4.718 4.640 0.342 0.000 0.200 170 D C 1.188 177.507 176.300 0.033 0.000 0.978 170 D CA 1.419 55.452 54.000 0.055 0.000 0.833 170 D CB 0.248 41.103 40.800 0.092 0.000 0.961 170 D HN 0.529 nan 8.370 nan 0.000 0.470 171 E N 0.449 120.669 120.200 0.033 0.000 2.051 171 E HA -0.146 4.409 4.350 0.342 0.000 0.192 171 E C 0.998 177.605 176.600 0.012 0.000 0.991 171 E CA 1.719 58.133 56.400 0.022 0.000 0.799 171 E CB 0.005 29.719 29.700 0.023 0.000 0.748 171 E HN 0.435 nan 8.360 nan 0.000 0.449 172 D N -3.206 117.199 120.400 0.008 0.000 2.525 172 D HA 0.212 5.057 4.640 0.342 0.000 0.231 172 D C 0.991 177.288 176.300 -0.006 0.000 1.216 172 D CA 0.343 54.343 54.000 0.001 0.000 0.813 172 D CB 0.438 41.239 40.800 0.000 0.000 1.108 172 D HN 0.183 nan 8.370 nan 0.000 0.524 173 G N 0.612 109.408 108.800 -0.007 0.000 2.162 173 G HA2 -0.284 3.881 3.960 0.342 0.000 0.260 173 G HA3 -0.284 3.881 3.960 0.342 0.000 0.260 173 G C 0.047 174.935 174.900 -0.021 0.000 0.976 173 G CA 0.372 45.462 45.100 -0.016 0.000 0.655 173 G HN 0.396 nan 8.290 nan 0.000 0.533 174 L N 0.132 121.345 121.223 -0.017 0.000 2.417 174 L HA 0.501 5.046 4.340 0.342 0.000 0.268 174 L C 1.254 178.108 176.870 -0.027 0.000 1.158 174 L CA -0.896 53.932 54.840 -0.019 0.000 0.819 174 L CB 0.559 42.611 42.059 -0.012 0.000 1.112 174 L HN 0.088 nan 8.230 nan 0.000 0.458 175 M N 2.463 122.045 119.600 -0.031 0.000 2.249 175 M HA 0.128 4.813 4.480 0.342 0.000 0.340 175 M C 0.065 176.344 176.300 -0.036 0.000 1.166 175 M CA 0.896 56.171 55.300 -0.041 0.000 1.115 175 M CB 0.328 32.905 32.600 -0.038 0.000 1.606 175 M HN 0.395 nan 8.290 nan 0.000 0.448 176 M N 3.172 122.739 119.600 -0.055 0.000 2.194 176 M HA 0.138 4.823 4.480 0.342 0.000 0.347 176 M C 0.289 176.578 176.300 -0.018 0.000 1.439 176 M CA -0.030 55.242 55.300 -0.046 0.000 1.131 176 M CB 0.344 32.886 32.600 -0.097 0.000 1.733 176 M HN 0.493 nan 8.290 nan 0.000 0.467 177 R N 1.237 121.737 120.500 0.001 0.000 2.574 177 R HA 0.208 4.753 4.340 0.342 0.000 0.266 177 R C 1.045 177.363 176.300 0.030 0.000 1.157 177 R CA -0.506 55.605 56.100 0.019 0.000 1.187 177 R CB 0.045 30.357 30.300 0.020 0.000 1.179 177 R HN 0.605 nan 8.270 nan 0.000 0.600 178 L N 1.038 122.289 121.223 0.047 0.000 1.997 178 L HA -0.262 4.283 4.340 0.342 0.000 0.216 178 L C 1.084 177.967 176.870 0.022 0.000 1.074 178 L CA 2.077 56.947 54.840 0.050 0.000 0.763 178 L CB -0.620 41.481 42.059 0.070 0.000 0.890 178 L HN 0.589 nan 8.230 nan 0.000 0.434 179 D N -0.315 120.095 120.400 0.017 0.000 2.116 179 D HA -0.201 4.644 4.640 0.342 0.000 0.193 179 D C 1.879 178.191 176.300 0.021 0.000 0.998 179 D CA 1.641 55.647 54.000 0.010 0.000 0.836 179 D CB -0.337 40.470 40.800 0.011 0.000 0.951 179 D HN 0.436 nan 8.370 nan 0.000 0.449 180 D N -0.588 119.829 120.400 0.028 0.000 2.178 180 D HA -0.077 4.768 4.640 0.342 0.000 0.202 180 D C 2.122 178.468 176.300 0.077 0.000 0.974 180 D CA 0.398 54.426 54.000 0.046 0.000 0.841 180 D CB -0.358 40.459 40.800 0.028 0.000 0.953 180 D HN 0.232 nan 8.370 nan 0.000 0.478 181 C N 0.632 119.964 119.300 0.054 0.000 2.440 181 C HA -0.058 4.607 4.460 0.342 0.000 0.278 181 C C 2.635 177.694 174.990 0.114 0.000 1.295 181 C CA -0.123 58.944 59.018 0.081 0.000 1.738 181 C CB -0.620 27.152 27.740 0.054 0.000 1.987 181 C HN 0.333 nan 8.230 nan 0.000 0.492 182 I N 0.899 121.496 120.570 0.045 0.000 2.226 182 I HA -0.207 4.168 4.170 0.342 0.000 0.245 182 I C 2.610 178.751 176.117 0.039 0.000 1.100 182 I CA 1.545 62.849 61.300 0.008 0.000 1.374 182 I CB -1.575 36.398 38.000 -0.045 0.000 1.057 182 I HN 0.529 nan 8.210 nan 0.000 0.413 183 Q N 0.159 119.993 119.800 0.058 0.000 2.084 183 Q HA -0.245 4.300 4.340 0.342 0.000 0.202 183 Q C 2.393 178.444 176.000 0.084 0.000 0.978 183 Q CA 1.620 57.454 55.803 0.051 0.000 0.844 183 Q CB -0.185 28.586 28.738 0.054 0.000 0.898 183 Q HN 0.382 nan 8.270 nan 0.000 0.426 184 F N 0.208 120.163 119.950 0.009 0.000 2.146 184 F HA -0.034 4.702 4.527 0.347 0.000 0.298 184 F C 1.969 177.835 175.800 0.109 0.000 1.096 184 F CA 1.818 59.853 58.000 0.059 0.000 1.275 184 F CB -0.596 38.405 39.000 0.002 0.000 1.008 184 F HN 0.142 nan 8.300 nan 0.000 0.480 185 G N 0.021 108.949 108.800 0.213 0.000 2.418 185 G HA2 -0.251 3.914 3.960 0.342 0.000 0.217 185 G HA3 -0.251 3.914 3.960 0.342 0.000 0.217 185 G C 1.738 176.644 174.900 0.010 0.000 1.158 185 G CA 0.824 45.996 45.100 0.121 0.000 0.771 185 G HN 0.321 nan 8.290 nan 0.000 0.545 186 K N 0.147 120.536 120.400 -0.018 0.000 2.062 186 K HA 0.005 4.530 4.320 0.342 0.000 0.205 186 K C 2.417 178.945 176.600 -0.119 0.000 1.051 186 K CA 1.082 57.336 56.287 -0.055 0.000 0.941 186 K CB -0.108 32.365 32.500 -0.046 0.000 0.719 186 K HN 0.256 nan 8.250 nan 0.000 0.440 187 K N 0.603 120.888 120.400 -0.192 0.000 2.057 187 K HA -0.159 4.366 4.320 0.342 0.000 0.207 187 K C 1.100 177.385 176.600 -0.524 0.000 1.049 187 K CA 1.567 57.632 56.287 -0.369 0.000 0.931 187 K CB 0.037 32.244 32.500 -0.488 0.000 0.714 187 K HN 0.261 nan 8.250 nan 0.000 0.440 188 H N -1.680 117.202 119.070 -0.313 0.000 2.586 188 H HA 0.255 5.019 4.556 0.347 0.000 0.273 188 H C 0.343 175.580 175.328 -0.151 0.000 0.997 188 H CA 0.407 56.300 56.048 -0.259 0.000 1.177 188 H CB 1.264 30.794 29.762 -0.386 0.000 1.471 188 H HN 0.444 nan 8.280 nan 0.000 0.538 189 G N 1.418 110.196 108.800 -0.036 0.000 2.314 189 G HA2 -0.275 3.890 3.960 0.342 0.000 0.292 189 G HA3 -0.275 3.890 3.960 0.342 0.000 0.292 189 G C -0.231 174.686 174.900 0.028 0.000 1.059 189 G CA 0.169 45.262 45.100 -0.012 0.000 0.982 189 G HN 0.380 nan 8.290 nan 0.000 0.505 190 I N -0.257 120.351 120.570 0.063 0.000 2.406 190 I HA 0.334 4.709 4.170 0.342 0.000 0.290 190 I C 0.633 176.819 176.117 0.115 0.000 0.999 190 I CA -0.958 60.413 61.300 0.119 0.000 1.124 190 I CB 1.649 39.770 38.000 0.202 0.000 1.289 190 I HN -0.003 nan 8.210 nan 0.000 0.441 191 K N 5.533 125.999 120.400 0.110 0.000 2.258 191 K HA 0.453 4.978 4.320 0.342 0.000 0.264 191 K C -0.712 175.965 176.600 0.127 0.000 1.007 191 K CA -0.347 55.997 56.287 0.096 0.000 0.941 191 K CB 0.864 33.415 32.500 0.085 0.000 0.966 191 K HN 0.330 nan 8.250 nan 0.000 0.480 192 I N 4.047 124.686 120.570 0.115 0.000 2.530 192 I HA 0.421 4.796 4.170 0.342 0.000 0.297 192 I C 0.006 176.293 176.117 0.283 0.000 1.011 192 I CA -0.954 60.447 61.300 0.168 0.000 1.107 192 I CB 1.055 39.105 38.000 0.082 0.000 1.285 192 I HN 0.552 nan 8.210 nan 0.000 0.436 193 I N 2.642 123.397 120.570 0.309 0.000 3.279 193 I HA 0.605 4.980 4.170 0.342 0.000 0.315 193 I C -1.390 174.786 176.117 0.099 0.000 1.187 193 I CA -0.733 60.713 61.300 0.244 0.000 0.953 193 I CB 2.200 40.239 38.000 0.065 0.000 1.279 193 I HN 0.709 nan 8.210 nan 0.000 0.465 194 N N 1.334 119.926 118.700 -0.180 0.000 2.284 194 N HA 0.446 5.391 4.740 0.342 0.000 0.289 194 N C 0.286 175.669 175.510 -0.210 0.000 1.179 194 N CA -0.735 52.160 53.050 -0.257 0.000 0.774 194 N CB 2.940 41.106 38.487 -0.535 0.000 1.548 194 N HN 0.695 nan 8.380 nan 0.000 0.473 195 I N 0.634 121.091 120.570 -0.187 0.000 2.208 195 I HA -0.294 4.081 4.170 0.342 0.000 0.245 195 I C 2.240 178.280 176.117 -0.129 0.000 1.097 195 I CA 1.449 62.654 61.300 -0.159 0.000 1.363 195 I CB -0.489 37.405 38.000 -0.177 0.000 1.051 195 I HN 0.650 nan 8.210 nan 0.000 0.413 196 N N 0.957 119.572 118.700 -0.140 0.000 2.149 196 N HA -0.285 4.660 4.740 0.342 0.000 0.188 196 N C 1.910 177.358 175.510 -0.102 0.000 1.019 196 N CA 1.492 54.476 53.050 -0.110 0.000 0.857 196 N CB -0.156 38.260 38.487 -0.118 0.000 0.997 196 N HN 0.384 nan 8.380 nan 0.000 0.426 197 Q N -0.646 119.066 119.800 -0.146 0.000 2.124 197 Q HA -0.134 4.411 4.340 0.342 0.000 0.202 197 Q C 1.815 177.788 176.000 -0.046 0.000 0.977 197 Q CA 1.023 56.760 55.803 -0.110 0.000 0.850 197 Q CB -0.131 28.500 28.738 -0.177 0.000 0.901 197 Q HN 0.390 nan 8.270 nan 0.000 0.429 198 L N 0.015 121.200 121.223 -0.063 0.000 2.109 198 L HA -0.084 4.461 4.340 0.342 0.000 0.207 198 L C 2.181 179.068 176.870 0.027 0.000 1.086 198 L CA 1.129 55.955 54.840 -0.024 0.000 0.760 198 L CB -0.416 41.600 42.059 -0.072 0.000 0.910 198 L HN 0.094 nan 8.230 nan 0.000 0.437 199 V N -0.349 119.558 119.914 -0.013 0.000 2.407 199 V HA -0.284 4.041 4.120 0.342 0.000 0.248 199 V C 2.419 178.517 176.094 0.006 0.000 1.055 199 V CA 1.876 64.171 62.300 -0.009 0.000 1.049 199 V CB -0.616 31.189 31.823 -0.030 0.000 0.662 199 V HN 0.492 nan 8.190 nan 0.000 0.455 200 E N -0.927 119.279 120.200 0.011 0.000 2.110 200 E HA -0.262 4.293 4.350 0.342 0.000 0.193 200 E C 2.113 178.735 176.600 0.038 0.000 0.988 200 E CA 1.688 58.096 56.400 0.014 0.000 0.804 200 E CB -0.268 29.439 29.700 0.012 0.000 0.745 200 E HN 0.735 nan 8.360 nan 0.000 0.458 201 Y N 0.981 121.254 120.300 -0.044 0.000 2.145 201 Y HA -0.197 4.558 4.550 0.342 0.000 0.286 201 Y C 1.872 177.751 175.900 -0.035 0.000 1.145 201 Y CA 1.290 59.368 58.100 -0.038 0.000 1.148 201 Y CB 0.020 38.455 38.460 -0.042 0.000 0.981 201 Y HN -0.053 nan 8.280 nan 0.000 0.507 202 I N -0.502 120.068 120.570 0.000 0.000 3.111 202 I HA -0.111 4.263 4.170 0.342 0.000 0.272 202 I C 1.296 177.355 176.117 -0.096 0.000 1.268 202 I CA 0.515 61.772 61.300 -0.071 0.000 1.467 202 I CB -0.681 37.327 38.000 0.012 0.000 1.087 202 I HN -0.004 nan 8.210 nan 0.000 0.467 203 S N -0.313 115.340 115.700 -0.080 0.000 2.566 203 S HA 0.479 5.154 4.470 0.342 0.000 0.277 203 S C 0.175 174.722 174.600 -0.087 0.000 1.150 203 S CA -0.685 57.475 58.200 -0.068 0.000 1.032 203 S CB 0.893 64.068 63.200 -0.043 0.000 1.157 203 S HN 0.065 nan 8.310 nan 0.000 0.507 204 K N 0.000 120.362 120.400 -0.064 0.000 2.780 204 K HA 0.000 4.525 4.320 0.342 0.000 0.191 204 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 204 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543