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 2fwm_1_X DATA FIRST_RESID 1 DATA SEQUENCE MDFSGKNVWV TGAGKGIGYA TALAFVEAGA KVTGFDQAFT QEQYPFATEV DATA SEQUENCE MDVADAAQVA QVCQRLLAET ERLDALVNAA GILRMGATDQ LSKEDWQQTF DATA SEQUENCE AVNVGGAFNL FQQTMNQFRR QRGGAIVTVA SDAAHTPRIG MSAYGASKAA DATA SEQUENCE LKSLALSVGL ELAGSGVRCN VVSPGSTXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXRPQEIAN TILFLASDLA SHITLQDIVV DGGSTLGA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.047 0.000 1.140 1 M CA 0.000 55.341 55.300 0.069 0.000 0.988 1 M CB 0.000 32.711 32.600 0.185 0.000 1.302 2 D N 1.241 121.666 120.400 0.041 0.000 3.585 2 D HA -0.143 4.496 4.640 -0.002 0.000 0.251 2 D C -0.837 175.398 176.300 -0.108 0.000 1.065 2 D CA 0.496 54.495 54.000 -0.001 0.000 1.048 2 D CB -1.330 39.447 40.800 -0.038 0.000 0.952 2 D HN 0.339 nan 8.370 nan 0.000 0.421 3 F N 0.766 120.773 119.950 0.095 0.000 2.730 3 F HA 0.160 4.685 4.527 -0.003 0.000 0.295 3 F C 1.314 177.164 175.800 0.084 0.000 1.143 3 F CA 0.008 58.079 58.000 0.118 0.000 1.367 3 F CB 0.044 39.185 39.000 0.235 0.000 0.970 3 F HN 0.129 nan 8.300 nan 0.000 0.514 4 S N -0.259 115.539 115.700 0.165 0.000 2.549 4 S HA 0.398 4.867 4.470 -0.002 0.000 0.286 4 S C 1.373 176.025 174.600 0.088 0.000 1.314 4 S CA 0.119 58.388 58.200 0.116 0.000 1.062 4 S CB 1.068 64.311 63.200 0.073 0.000 0.865 4 S HN 0.839 nan 8.310 nan 0.000 0.498 5 G N 1.655 110.502 108.800 0.078 0.000 2.168 5 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.263 5 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.263 5 G C -0.087 174.849 174.900 0.061 0.000 0.977 5 G CA 0.300 45.433 45.100 0.055 0.000 0.659 5 G HN 0.745 nan 8.290 nan 0.000 0.533 6 K N 0.551 121.011 120.400 0.101 0.000 2.138 6 K HA 0.431 4.749 4.320 -0.002 0.000 0.263 6 K C -0.370 176.259 176.600 0.048 0.000 0.965 6 K CA -0.859 55.486 56.287 0.098 0.000 0.868 6 K CB 1.050 33.682 32.500 0.221 0.000 1.083 6 K HN 0.131 nan 8.250 nan 0.000 0.443 7 N N 1.466 120.163 118.700 -0.004 0.000 2.425 7 N HA 0.290 5.029 4.740 -0.002 0.000 0.268 7 N C -0.839 174.613 175.510 -0.097 0.000 0.991 7 N CA -0.393 52.642 53.050 -0.025 0.000 0.931 7 N CB 1.508 39.975 38.487 -0.033 0.000 1.130 7 N HN 0.136 nan 8.380 nan 0.000 0.493 8 V N 2.371 122.236 119.914 -0.081 0.000 2.588 8 V HA 0.448 4.567 4.120 -0.002 0.000 0.304 8 V C -0.924 175.243 176.094 0.121 0.000 1.042 8 V CA -0.841 61.333 62.300 -0.211 0.000 0.877 8 V CB 1.814 33.220 31.823 -0.694 0.000 0.996 8 V HN 0.524 nan 8.190 nan 0.000 0.425 9 W N 3.263 124.486 121.300 -0.128 0.000 2.529 9 W HA 0.774 5.433 4.660 -0.002 0.000 0.321 9 W C -0.650 175.874 176.519 0.009 0.000 1.047 9 W CA -1.150 56.236 57.345 0.069 0.000 1.216 9 W CB 1.770 31.344 29.460 0.190 0.000 1.357 9 W HN 0.272 nan 8.180 nan 0.000 0.489 10 V N 3.061 123.128 119.914 0.255 0.000 2.525 10 V HA 0.418 4.536 4.120 -0.002 0.000 0.299 10 V C 0.244 176.460 176.094 0.205 0.000 1.034 10 V CA -0.980 61.398 62.300 0.130 0.000 0.863 10 V CB 1.386 33.196 31.823 -0.021 0.000 0.999 10 V HN 0.536 nan 8.190 nan 0.000 0.423 11 T N 0.470 115.113 114.554 0.147 0.000 2.902 11 T HA 0.597 4.945 4.350 -0.002 0.000 0.280 11 T C 1.080 175.818 174.700 0.063 0.000 0.992 11 T CA 0.306 62.474 62.100 0.113 0.000 1.015 11 T CB 1.477 70.340 68.868 -0.010 0.000 1.044 11 T HN 2.057 nan 8.240 nan 0.000 0.520 12 G N 0.309 109.131 108.800 0.036 0.000 2.225 12 G HA2 -0.117 3.841 3.960 -0.002 0.000 0.267 12 G HA3 -0.117 3.841 3.960 -0.002 0.000 0.267 12 G C 0.859 175.795 174.900 0.060 0.000 1.024 12 G CA 0.172 45.281 45.100 0.015 0.000 0.784 12 G HN 1.529 nan 8.290 nan 0.000 0.507 13 A N -0.475 122.399 122.820 0.090 0.000 2.206 13 A HA 0.471 4.790 4.320 -0.002 0.000 0.211 13 A C 2.450 180.303 177.584 0.447 0.000 1.158 13 A CA 1.786 53.914 52.037 0.152 0.000 0.761 13 A CB -0.269 18.689 19.000 -0.070 0.000 0.801 13 A HN 1.446 nan 8.150 nan 0.000 0.473 14 G N -1.094 107.874 108.800 0.281 0.000 2.464 14 G HA2 0.346 4.305 3.960 -0.002 0.000 0.217 14 G HA3 0.346 4.305 3.960 -0.002 0.000 0.217 14 G C 0.681 175.738 174.900 0.262 0.000 1.138 14 G CA 1.347 46.640 45.100 0.322 0.000 0.793 14 G HN 0.940 nan 8.290 nan 0.000 0.539 15 K N -1.404 119.107 120.400 0.186 0.000 2.548 15 K HA 0.731 5.049 4.320 -0.002 0.000 0.282 15 K C 0.830 177.517 176.600 0.145 0.000 1.006 15 K CA 0.330 56.666 56.287 0.081 0.000 0.892 15 K CB 0.373 32.882 32.500 0.015 0.000 1.499 15 K HN 1.638 nan 8.250 nan 0.000 0.433 16 G N 0.244 109.108 108.800 0.107 0.000 2.596 16 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.295 16 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.295 16 G C 1.232 176.225 174.900 0.155 0.000 1.240 16 G CA 0.968 46.135 45.100 0.111 0.000 0.985 16 G HN 1.381 nan 8.290 nan 0.000 0.555 17 I N 1.655 122.291 120.570 0.110 0.000 2.208 17 I HA -0.091 4.078 4.170 -0.002 0.000 0.245 17 I C 3.132 179.315 176.117 0.109 0.000 1.097 17 I CA 1.976 63.336 61.300 0.099 0.000 1.363 17 I CB -0.797 37.248 38.000 0.075 0.000 1.051 17 I HN 0.646 nan 8.210 nan 0.000 0.413 18 G N -0.116 108.752 108.800 0.113 0.000 2.440 18 G HA2 -0.337 3.621 3.960 -0.002 0.000 0.218 18 G HA3 -0.337 3.621 3.960 -0.002 0.000 0.218 18 G C 1.645 176.613 174.900 0.112 0.000 1.154 18 G CA 0.874 46.033 45.100 0.098 0.000 0.767 18 G HN 0.377 nan 8.290 nan 0.000 0.552 19 Y N 1.913 122.261 120.300 0.081 0.000 2.145 19 Y HA 0.026 4.574 4.550 -0.003 0.000 0.286 19 Y C 2.966 178.945 175.900 0.131 0.000 1.145 19 Y CA 1.578 59.771 58.100 0.155 0.000 1.148 19 Y CB -0.420 38.175 38.460 0.226 0.000 0.981 19 Y HN 0.248 nan 8.280 nan 0.000 0.507 20 A N -0.730 122.209 122.820 0.197 0.000 1.908 20 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 20 A C 2.209 179.781 177.584 -0.020 0.000 1.181 20 A CA 2.407 54.493 52.037 0.082 0.000 0.627 20 A CB -1.334 17.735 19.000 0.116 0.000 0.818 20 A HN 0.528 nan 8.150 nan 0.000 0.445 21 T N 0.095 114.648 114.554 -0.002 0.000 2.812 21 T HA 0.069 4.417 4.350 -0.002 0.000 0.264 21 T C 2.256 176.965 174.700 0.015 0.000 1.042 21 T CA 1.390 63.477 62.100 -0.022 0.000 1.140 21 T CB -0.440 68.461 68.868 0.056 0.000 0.870 21 T HN 0.595 nan 8.240 nan 0.000 0.445 22 A N 1.383 124.165 122.820 -0.063 0.000 1.883 22 A HA -0.005 4.313 4.320 -0.002 0.000 0.217 22 A C 2.323 179.867 177.584 -0.068 0.000 1.186 22 A CA 1.212 53.135 52.037 -0.191 0.000 0.624 22 A CB -0.983 17.545 19.000 -0.787 0.000 0.822 22 A HN 0.449 nan 8.150 nan 0.000 0.444 23 L N -0.910 120.248 121.223 -0.109 0.000 2.042 23 L HA -0.242 4.096 4.340 -0.002 0.000 0.210 23 L C 3.092 179.952 176.870 -0.018 0.000 1.076 23 L CA 1.180 55.990 54.840 -0.051 0.000 0.749 23 L CB -0.456 41.505 42.059 -0.163 0.000 0.893 23 L HN 0.489 nan 8.230 nan 0.000 0.432 24 A N -0.542 122.236 122.820 -0.069 0.000 1.902 24 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 24 A C 1.949 179.454 177.584 -0.131 0.000 1.181 24 A CA 1.379 53.343 52.037 -0.121 0.000 0.623 24 A CB -0.738 18.131 19.000 -0.218 0.000 0.818 24 A HN 0.317 nan 8.150 nan 0.000 0.443 25 F N -0.172 119.719 119.950 -0.099 0.000 2.186 25 F HA -0.124 4.401 4.527 -0.003 0.000 0.299 25 F C 2.440 178.224 175.800 -0.028 0.000 1.090 25 F CA 1.292 59.210 58.000 -0.136 0.000 1.307 25 F CB -0.559 38.312 39.000 -0.216 0.000 1.019 25 F HN 0.024 nan 8.300 nan 0.000 0.489 26 V N 0.099 120.117 119.914 0.173 0.000 2.295 26 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 26 V C 2.296 178.456 176.094 0.111 0.000 1.049 26 V CA 1.925 64.308 62.300 0.139 0.000 1.024 26 V CB -0.567 31.339 31.823 0.138 0.000 0.648 26 V HN 0.235 nan 8.190 nan 0.000 0.447 27 E N 0.837 121.085 120.200 0.081 0.000 2.153 27 E HA -0.150 4.198 4.350 -0.002 0.000 0.194 27 E C 2.073 178.729 176.600 0.092 0.000 0.988 27 E CA 1.425 57.865 56.400 0.067 0.000 0.811 27 E CB -0.574 29.150 29.700 0.040 0.000 0.746 27 E HN 0.600 nan 8.360 nan 0.000 0.466 28 A N 0.137 123.036 122.820 0.131 0.000 2.238 28 A HA 0.351 4.670 4.320 -0.002 0.000 0.208 28 A C 1.662 179.388 177.584 0.236 0.000 1.177 28 A CA 0.954 53.118 52.037 0.211 0.000 0.804 28 A CB -0.266 18.950 19.000 0.360 0.000 0.823 28 A HN 0.292 nan 8.150 nan 0.000 0.482 29 G N -2.235 106.675 108.800 0.184 0.000 2.157 29 G HA2 0.113 4.072 3.960 -0.002 0.000 0.239 29 G HA3 0.113 4.072 3.960 -0.002 0.000 0.239 29 G C 0.417 175.419 174.900 0.171 0.000 0.982 29 G CA 0.213 45.405 45.100 0.154 0.000 0.650 29 G HN 1.521 nan 8.290 nan 0.000 0.527 30 A N -0.048 122.902 122.820 0.216 0.000 2.332 30 A HA 0.663 4.981 4.320 -0.002 0.000 0.258 30 A C 0.623 178.272 177.584 0.108 0.000 1.087 30 A CA 0.524 52.668 52.037 0.178 0.000 0.802 30 A CB 0.498 19.602 19.000 0.173 0.000 1.042 30 A HN 0.693 nan 8.150 nan 0.000 0.489 31 K N 1.848 122.293 120.400 0.075 0.000 2.284 31 K HA 0.461 4.779 4.320 -0.002 0.000 0.287 31 K C -1.345 175.285 176.600 0.050 0.000 1.081 31 K CA -0.217 56.107 56.287 0.062 0.000 0.910 31 K CB 0.305 32.838 32.500 0.056 0.000 1.088 31 K HN 0.386 nan 8.250 nan 0.000 0.478 32 V N 3.898 123.846 119.914 0.056 0.000 2.459 32 V HA 0.276 4.394 4.120 -0.002 0.000 0.295 32 V C -0.281 175.819 176.094 0.010 0.000 1.029 32 V CA -0.763 61.550 62.300 0.022 0.000 0.874 32 V CB 1.813 33.646 31.823 0.018 0.000 0.985 32 V HN 0.788 nan 8.190 nan 0.000 0.438 33 T N 3.582 118.103 114.554 -0.056 0.000 2.779 33 T HA 0.603 4.951 4.350 -0.002 0.000 0.280 33 T C 0.348 174.773 174.700 -0.458 0.000 0.987 33 T CA -0.361 61.560 62.100 -0.297 0.000 0.966 33 T CB 1.465 70.026 68.868 -0.511 0.000 0.933 33 T HN 0.934 nan 8.240 nan 0.000 0.442 34 G N 2.035 110.561 108.800 -0.457 0.000 2.356 34 G HA2 0.660 4.619 3.960 -0.002 0.000 0.322 34 G HA3 0.660 4.619 3.960 -0.002 0.000 0.322 34 G C -1.150 173.569 174.900 -0.302 0.000 1.125 34 G CA -0.518 44.335 45.100 -0.412 0.000 0.885 34 G HN 0.553 nan 8.290 nan 0.000 0.467 35 F N 0.882 120.877 119.950 0.075 0.000 2.495 35 F HA 0.568 5.094 4.527 -0.002 0.000 0.327 35 F C 0.062 175.859 175.800 -0.005 0.000 1.103 35 F CA -0.769 57.282 58.000 0.084 0.000 0.949 35 F CB 2.790 41.731 39.000 -0.098 0.000 1.142 35 F HN 0.269 nan 8.300 nan 0.000 0.457 36 D N 0.600 120.960 120.400 -0.067 0.000 2.599 36 D HA 0.086 4.724 4.640 -0.002 0.000 0.252 36 D C 0.337 176.446 176.300 -0.318 0.000 1.232 36 D CA -0.409 53.357 54.000 -0.391 0.000 0.819 36 D CB 2.143 42.416 40.800 -0.878 0.000 1.401 36 D HN 0.655 nan 8.370 nan 0.000 0.429 37 Q N 0.351 120.013 119.800 -0.230 0.000 2.152 37 Q HA -0.036 4.303 4.340 -0.002 0.000 0.206 37 Q C -0.341 175.564 176.000 -0.159 0.000 0.985 37 Q CA 1.545 57.261 55.803 -0.144 0.000 0.863 37 Q CB 0.134 28.808 28.738 -0.106 0.000 0.904 37 Q HN 0.407 nan 8.270 nan 0.000 0.422 38 A N -1.156 121.495 122.820 -0.281 0.000 2.608 38 A HA 0.588 4.907 4.320 -0.002 0.000 0.292 38 A C -1.844 175.499 177.584 -0.401 0.000 1.066 38 A CA -0.755 51.154 52.037 -0.212 0.000 0.676 38 A CB 0.763 19.718 19.000 -0.075 0.000 1.277 38 A HN 0.183 nan 8.150 nan 0.000 0.413 39 F N 0.475 120.432 119.950 0.011 0.000 2.482 39 F HA 0.564 5.089 4.527 -0.003 0.000 0.331 39 F C 1.563 177.441 175.800 0.129 0.000 1.115 39 F CA 0.238 58.266 58.000 0.046 0.000 0.955 39 F CB 2.588 41.548 39.000 -0.066 0.000 1.136 39 F HN 0.724 nan 8.300 nan 0.000 0.452 40 T N 1.442 116.209 114.554 0.355 0.000 2.781 40 T HA 0.038 4.386 4.350 -0.002 0.000 0.252 40 T C 0.753 175.567 174.700 0.190 0.000 1.039 40 T CA 0.749 62.974 62.100 0.208 0.000 1.147 40 T CB -0.065 68.879 68.868 0.126 0.000 0.865 40 T HN 0.619 nan 8.240 nan 0.000 0.423 41 Q N 0.644 120.566 119.800 0.203 0.000 2.535 41 Q HA 0.466 4.804 4.340 -0.002 0.000 0.228 41 Q C 1.549 177.551 176.000 0.005 0.000 1.062 41 Q CA 0.461 56.235 55.803 -0.048 0.000 0.967 41 Q CB 0.342 28.821 28.738 -0.431 0.000 1.273 41 Q HN 0.558 nan 8.270 nan 0.000 0.554 42 E N 0.857 121.003 120.200 -0.090 0.000 2.400 42 E HA -0.016 4.332 4.350 -0.002 0.000 0.195 42 E C 0.286 176.827 176.600 -0.097 0.000 1.012 42 E CA 0.634 57.006 56.400 -0.047 0.000 0.875 42 E CB 0.474 30.146 29.700 -0.046 0.000 0.859 42 E HN 0.548 nan 8.360 nan 0.000 0.498 43 Q N -1.251 118.388 119.800 -0.268 0.000 2.289 43 Q HA 0.583 4.921 4.340 -0.002 0.000 0.270 43 Q C -1.962 173.712 176.000 -0.544 0.000 1.038 43 Q CA -0.766 54.875 55.803 -0.271 0.000 0.812 43 Q CB 1.783 30.407 28.738 -0.189 0.000 1.300 43 Q HN 0.430 nan 8.270 nan 0.000 0.427 44 Y N 1.734 121.847 120.300 -0.311 0.000 2.512 44 Y HA 0.394 4.943 4.550 -0.001 0.000 0.348 44 Y C -1.590 174.002 175.900 -0.512 0.000 0.990 44 Y CA -1.680 56.106 58.100 -0.522 0.000 1.033 44 Y CB 1.528 39.393 38.460 -0.992 0.000 1.259 44 Y HN 0.573 nan 8.280 nan 0.000 0.461 45 P HA 0.025 nan 4.420 nan 0.000 0.245 45 P C -0.749 176.507 177.300 -0.073 0.000 1.212 45 P CA 0.673 63.683 63.100 -0.150 0.000 0.774 45 P CB -0.102 31.577 31.700 -0.035 0.000 0.999 46 F N -1.348 118.596 119.950 -0.009 0.000 2.611 46 F HA 0.809 5.335 4.527 -0.001 0.000 0.324 46 F C -0.115 175.601 175.800 -0.140 0.000 1.061 46 F CA -2.459 55.498 58.000 -0.071 0.000 0.954 46 F CB 0.296 39.244 39.000 -0.086 0.000 1.301 46 F HN -0.201 nan 8.300 nan 0.000 0.482 47 A N 1.117 123.976 122.820 0.064 0.000 2.477 47 A HA 0.527 4.846 4.320 -0.002 0.000 0.246 47 A C 0.139 177.630 177.584 -0.155 0.000 1.078 47 A CA 0.285 52.267 52.037 -0.092 0.000 0.770 47 A CB -0.554 18.384 19.000 -0.103 0.000 1.011 47 A HN 0.980 nan 8.150 nan 0.000 0.494 48 T N 0.450 114.795 114.554 -0.348 0.000 2.829 48 T HA 0.691 5.039 4.350 -0.002 0.000 0.280 48 T C -0.809 173.632 174.700 -0.431 0.000 0.999 48 T CA -0.797 60.946 62.100 -0.595 0.000 0.983 48 T CB 1.636 69.765 68.868 -1.232 0.000 0.968 48 T HN 0.544 nan 8.240 nan 0.000 0.446 49 E N 2.321 122.309 120.200 -0.353 0.000 2.244 49 E HA 0.331 4.679 4.350 -0.002 0.000 0.260 49 E C -0.663 176.040 176.600 0.171 0.000 0.884 49 E CA -0.692 55.607 56.400 -0.169 0.000 0.777 49 E CB 2.337 31.810 29.700 -0.379 0.000 1.197 49 E HN 0.577 nan 8.360 nan 0.000 0.416 50 V N 4.666 124.698 119.914 0.196 0.000 2.485 50 V HA 0.150 4.268 4.120 -0.002 0.000 0.287 50 V C 0.426 176.596 176.094 0.127 0.000 1.022 50 V CA 0.704 63.118 62.300 0.191 0.000 1.067 50 V CB -0.017 31.886 31.823 0.133 0.000 0.967 50 V HN 0.641 nan 8.190 nan 0.000 0.479 51 M N 4.785 124.451 119.600 0.110 0.000 2.331 51 M HA 0.284 4.763 4.480 -0.002 0.000 0.228 51 M C -1.519 174.788 176.300 0.013 0.000 0.986 51 M CA -0.538 54.810 55.300 0.079 0.000 0.972 51 M CB 1.439 34.135 32.600 0.159 0.000 2.359 51 M HN 0.626 nan 8.290 nan 0.000 0.459 52 D N 3.902 124.293 120.400 -0.016 0.000 2.338 52 D HA 0.188 4.827 4.640 -0.002 0.000 0.255 52 D C 1.392 177.666 176.300 -0.042 0.000 1.237 52 D CA -0.103 53.876 54.000 -0.036 0.000 0.883 52 D CB 1.416 42.199 40.800 -0.028 0.000 1.087 52 D HN 0.535 nan 8.370 nan 0.000 0.485 53 V N 3.255 123.134 119.914 -0.059 0.000 2.453 53 V HA -0.230 3.888 4.120 -0.002 0.000 0.252 53 V C 1.970 178.038 176.094 -0.043 0.000 1.068 53 V CA 1.889 64.143 62.300 -0.077 0.000 1.070 53 V CB -1.151 30.616 31.823 -0.094 0.000 0.664 53 V HN 0.518 nan 8.190 nan 0.000 0.461 54 A N 0.065 122.870 122.820 -0.025 0.000 2.119 54 A HA -0.075 4.244 4.320 -0.002 0.000 0.217 54 A C 1.418 179.009 177.584 0.012 0.000 1.153 54 A CA 1.212 53.249 52.037 0.000 0.000 0.692 54 A CB -0.541 18.459 19.000 -0.001 0.000 0.799 54 A HN 0.614 nan 8.150 nan 0.000 0.458 55 D N -0.037 120.363 120.400 -0.001 0.000 2.441 55 D HA 0.540 5.178 4.640 -0.002 0.000 0.221 55 D C 1.158 177.459 176.300 0.001 0.000 1.156 55 D CA 0.445 54.448 54.000 0.004 0.000 0.896 55 D CB 0.997 41.797 40.800 -0.001 0.000 1.028 55 D HN 0.130 nan 8.370 nan 0.000 0.509 56 A N 3.848 126.678 122.820 0.017 0.000 1.908 56 A HA -0.119 4.199 4.320 -0.002 0.000 0.218 56 A C 2.101 179.684 177.584 -0.002 0.000 1.181 56 A CA 1.893 53.937 52.037 0.011 0.000 0.627 56 A CB -0.470 18.557 19.000 0.044 0.000 0.818 56 A HN 0.597 nan 8.150 nan 0.000 0.445 57 A N -1.049 121.775 122.820 0.007 0.000 1.930 57 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 57 A C 2.193 179.777 177.584 -0.001 0.000 1.175 57 A CA 1.778 53.818 52.037 0.005 0.000 0.627 57 A CB -0.530 18.477 19.000 0.011 0.000 0.815 57 A HN 0.671 nan 8.150 nan 0.000 0.443 58 Q N -0.287 119.511 119.800 -0.002 0.000 2.079 58 Q HA -0.111 4.227 4.340 -0.002 0.000 0.200 58 Q C 1.935 177.925 176.000 -0.015 0.000 0.974 58 Q CA 1.811 57.612 55.803 -0.003 0.000 0.840 58 Q CB -0.192 28.545 28.738 -0.001 0.000 0.898 58 Q HN 0.387 nan 8.270 nan 0.000 0.430 59 V N 1.153 121.046 119.914 -0.034 0.000 2.332 59 V HA -0.312 3.807 4.120 -0.002 0.000 0.248 59 V C 2.384 178.449 176.094 -0.048 0.000 1.055 59 V CA 1.792 64.052 62.300 -0.067 0.000 1.038 59 V CB -1.188 30.580 31.823 -0.091 0.000 0.651 59 V HN 0.536 nan 8.190 nan 0.000 0.450 60 A N -0.740 122.062 122.820 -0.030 0.000 1.859 60 A HA -0.323 3.995 4.320 -0.002 0.000 0.217 60 A C 2.196 179.780 177.584 -0.000 0.000 1.198 60 A CA 2.250 54.278 52.037 -0.015 0.000 0.629 60 A CB -0.612 18.381 19.000 -0.010 0.000 0.830 60 A HN 0.610 nan 8.150 nan 0.000 0.446 61 Q N -0.661 119.140 119.800 0.002 0.000 2.061 61 Q HA -0.141 4.198 4.340 -0.002 0.000 0.204 61 Q C 2.296 178.305 176.000 0.015 0.000 0.984 61 Q CA 1.872 57.681 55.803 0.010 0.000 0.846 61 Q CB -0.435 28.309 28.738 0.009 0.000 0.902 61 Q HN 0.522 nan 8.270 nan 0.000 0.421 62 V N 0.285 120.205 119.914 0.010 0.000 2.270 62 V HA -0.302 3.817 4.120 -0.002 0.000 0.245 62 V C 2.469 178.576 176.094 0.022 0.000 1.043 62 V CA 1.605 63.916 62.300 0.018 0.000 1.014 62 V CB -0.642 31.201 31.823 0.034 0.000 0.645 62 V HN 0.484 nan 8.190 nan 0.000 0.447 63 C N -0.510 118.793 119.300 0.005 0.000 2.413 63 C HA -0.210 4.248 4.460 -0.002 0.000 0.276 63 C C 2.879 177.957 174.990 0.147 0.000 1.248 63 C CA 1.124 60.203 59.018 0.101 0.000 1.742 63 C CB -1.132 26.676 27.740 0.113 0.000 2.017 63 C HN 0.605 nan 8.230 nan 0.000 0.481 64 Q N 0.024 119.870 119.800 0.076 0.000 2.124 64 Q HA -0.212 4.127 4.340 -0.002 0.000 0.202 64 Q C 2.455 178.494 176.000 0.065 0.000 0.977 64 Q CA 1.529 57.369 55.803 0.062 0.000 0.850 64 Q CB -0.240 28.518 28.738 0.033 0.000 0.901 64 Q HN 0.665 nan 8.270 nan 0.000 0.429 65 R N 0.669 121.204 120.500 0.059 0.000 2.070 65 R HA -0.136 4.202 4.340 -0.002 0.000 0.233 65 R C 2.101 178.448 176.300 0.078 0.000 1.137 65 R CA 1.181 57.312 56.100 0.052 0.000 0.945 65 R CB -0.253 30.068 30.300 0.035 0.000 0.845 65 R HN 0.217 nan 8.270 nan 0.000 0.430 66 L N 0.768 122.061 121.223 0.116 0.000 2.046 66 L HA -0.178 4.160 4.340 -0.002 0.000 0.208 66 L C 2.495 179.507 176.870 0.236 0.000 1.077 66 L CA 1.146 56.099 54.840 0.188 0.000 0.747 66 L CB -0.377 41.819 42.059 0.229 0.000 0.896 66 L HN 0.299 nan 8.230 nan 0.000 0.432 67 L N -0.444 120.917 121.223 0.230 0.000 2.141 67 L HA -0.144 4.195 4.340 -0.002 0.000 0.209 67 L C 2.786 179.688 176.870 0.054 0.000 1.094 67 L CA 0.828 55.743 54.840 0.124 0.000 0.763 67 L CB -0.657 41.446 42.059 0.072 0.000 0.908 67 L HN 0.229 nan 8.230 nan 0.000 0.437 68 A N -0.073 122.780 122.820 0.056 0.000 2.070 68 A HA -0.183 4.136 4.320 -0.002 0.000 0.220 68 A C 2.025 179.626 177.584 0.029 0.000 1.159 68 A CA 1.522 53.577 52.037 0.031 0.000 0.656 68 A CB -0.250 18.768 19.000 0.029 0.000 0.800 68 A HN 0.498 nan 8.150 nan 0.000 0.453 69 E N -1.603 118.625 120.200 0.046 0.000 2.460 69 E HA 0.067 4.415 4.350 -0.002 0.000 0.200 69 E C 0.304 176.927 176.600 0.037 0.000 1.011 69 E CA 0.228 56.652 56.400 0.040 0.000 0.912 69 E CB 0.443 30.172 29.700 0.047 0.000 0.953 69 E HN 0.329 nan 8.360 nan 0.000 0.494 70 T N 0.521 115.099 114.554 0.041 0.000 2.824 70 T HA 0.073 4.422 4.350 -0.002 0.000 0.280 70 T C 0.855 175.536 174.700 -0.033 0.000 0.995 70 T CA -0.506 61.603 62.100 0.016 0.000 1.009 70 T CB 1.303 70.194 68.868 0.039 0.000 0.955 70 T HN 0.174 nan 8.240 nan 0.000 0.452 71 E N 4.453 124.629 120.200 -0.039 0.000 2.112 71 E HA 0.044 4.393 4.350 -0.002 0.000 0.190 71 E C 0.703 177.247 176.600 -0.094 0.000 0.979 71 E CA 0.163 56.531 56.400 -0.054 0.000 0.814 71 E CB 0.235 29.914 29.700 -0.036 0.000 0.762 71 E HN 0.668 nan 8.360 nan 0.000 0.460 72 R N -0.210 120.220 120.500 -0.118 0.000 2.629 72 R HA 0.459 4.797 4.340 -0.002 0.000 0.266 72 R C -1.830 174.315 176.300 -0.258 0.000 1.051 72 R CA -0.976 55.013 56.100 -0.186 0.000 0.895 72 R CB 1.044 31.262 30.300 -0.135 0.000 1.246 72 R HN 0.062 nan 8.270 nan 0.000 0.459 73 L N 3.307 124.273 121.223 -0.427 0.000 2.297 73 L HA 0.340 4.679 4.340 -0.002 0.000 0.277 73 L C 0.099 176.757 176.870 -0.353 0.000 1.040 73 L CA 0.008 54.512 54.840 -0.560 0.000 0.867 73 L CB 1.030 42.488 42.059 -1.001 0.000 1.244 73 L HN 0.776 nan 8.230 nan 0.000 0.433 74 D N 3.616 123.906 120.400 -0.182 0.000 2.149 74 D HA 0.061 4.699 4.640 -0.002 0.000 0.201 74 D C 0.270 176.587 176.300 0.027 0.000 0.972 74 D CA 1.164 55.141 54.000 -0.038 0.000 0.835 74 D CB 0.546 41.348 40.800 0.003 0.000 0.966 74 D HN 0.552 nan 8.370 nan 0.000 0.476 75 A N 0.463 123.243 122.820 -0.066 0.000 2.459 75 A HA 0.503 4.822 4.320 -0.002 0.000 0.296 75 A C -1.579 175.976 177.584 -0.048 0.000 1.039 75 A CA -0.608 51.404 52.037 -0.042 0.000 0.698 75 A CB 1.701 20.594 19.000 -0.177 0.000 1.261 75 A HN 0.079 nan 8.150 nan 0.000 0.405 76 L N 3.110 124.395 121.223 0.103 0.000 2.305 76 L HA 0.758 5.096 4.340 -0.002 0.000 0.284 76 L C -1.195 175.727 176.870 0.087 0.000 1.013 76 L CA -0.322 54.594 54.840 0.128 0.000 0.819 76 L CB 1.759 43.963 42.059 0.242 0.000 1.227 76 L HN 0.425 nan 8.230 nan 0.000 0.417 77 V N 5.174 125.138 119.914 0.083 0.000 2.357 77 V HA 0.453 4.572 4.120 -0.002 0.000 0.284 77 V C -0.271 175.858 176.094 0.058 0.000 1.018 77 V CA -0.763 61.587 62.300 0.084 0.000 0.841 77 V CB 1.294 33.190 31.823 0.122 0.000 0.991 77 V HN 0.717 nan 8.190 nan 0.000 0.437 78 N N 4.206 122.919 118.700 0.022 0.000 2.439 78 N HA 0.416 5.154 4.740 -0.002 0.000 0.243 78 N C 0.436 175.948 175.510 0.004 0.000 1.088 78 N CA 0.054 53.086 53.050 -0.030 0.000 0.940 78 N CB 1.877 40.304 38.487 -0.101 0.000 1.180 78 N HN 0.837 nan 8.380 nan 0.000 0.505 79 A N 0.884 123.713 122.820 0.015 0.000 2.609 79 A HA 0.441 4.760 4.320 -0.002 0.000 0.286 79 A C 0.683 178.280 177.584 0.021 0.000 1.138 79 A CA -0.326 51.729 52.037 0.030 0.000 0.960 79 A CB 0.266 19.299 19.000 0.054 0.000 1.208 79 A HN 0.550 nan 8.150 nan 0.000 0.541 80 A N 0.030 122.848 122.820 -0.004 0.000 2.371 80 A HA 0.685 5.004 4.320 -0.002 0.000 0.257 80 A C 0.552 178.130 177.584 -0.009 0.000 1.089 80 A CA 0.411 52.441 52.037 -0.012 0.000 0.794 80 A CB 0.252 19.231 19.000 -0.035 0.000 1.029 80 A HN 1.580 nan 8.150 nan 0.000 0.488 81 G N -0.110 108.692 108.800 0.004 0.000 2.519 81 G HA2 0.554 4.513 3.960 -0.002 0.000 0.292 81 G HA3 0.554 4.513 3.960 -0.002 0.000 0.292 81 G C -1.032 173.893 174.900 0.041 0.000 1.507 81 G CA -0.098 45.016 45.100 0.023 0.000 0.806 81 G HN 1.560 nan 8.290 nan 0.000 0.523 82 I N -1.478 119.128 120.570 0.060 0.000 2.785 82 I HA 0.908 5.076 4.170 -0.002 0.000 0.302 82 I C -1.356 174.818 176.117 0.095 0.000 1.069 82 I CA -1.519 59.809 61.300 0.047 0.000 1.045 82 I CB 2.417 40.424 38.000 0.011 0.000 1.236 82 I HN 0.524 nan 8.210 nan 0.000 0.429 83 L N 5.156 126.357 121.223 -0.035 0.000 2.343 83 L HA 0.634 4.972 4.340 -0.002 0.000 0.278 83 L C -1.080 175.718 176.870 -0.120 0.000 0.996 83 L CA -0.182 54.528 54.840 -0.218 0.000 0.831 83 L CB 1.013 42.792 42.059 -0.466 0.000 1.232 83 L HN 0.593 nan 8.230 nan 0.000 0.413 84 R N 6.173 126.642 120.500 -0.052 0.000 2.451 84 R HA 0.557 4.896 4.340 -0.002 0.000 0.307 84 R C -0.938 175.370 176.300 0.013 0.000 0.965 84 R CA -0.473 55.623 56.100 -0.006 0.000 0.865 84 R CB 1.801 32.128 30.300 0.044 0.000 1.174 84 R HN 0.731 nan 8.270 nan 0.000 0.455 85 M N 0.508 120.104 119.600 -0.006 0.000 2.613 85 M HA 0.718 5.197 4.480 -0.002 0.000 0.301 85 M C 0.391 176.716 176.300 0.042 0.000 1.205 85 M CA -0.423 54.884 55.300 0.012 0.000 0.950 85 M CB 2.289 34.874 32.600 -0.025 0.000 1.585 85 M HN 0.760 nan 8.290 nan 0.000 0.490 86 G N 0.207 109.038 108.800 0.051 0.000 2.329 86 G HA2 0.397 4.356 3.960 -0.002 0.000 0.308 86 G HA3 0.397 4.356 3.960 -0.002 0.000 0.308 86 G C -1.501 173.437 174.900 0.063 0.000 1.587 86 G CA -0.576 44.556 45.100 0.052 0.000 0.978 86 G HN 0.957 nan 8.290 nan 0.000 0.685 87 A N 0.638 123.486 122.820 0.047 0.000 2.555 87 A HA 0.534 4.852 4.320 -0.002 0.000 0.233 87 A C 1.812 179.428 177.584 0.054 0.000 1.060 87 A CA 1.422 53.486 52.037 0.046 0.000 0.759 87 A CB -0.029 18.988 19.000 0.030 0.000 0.995 87 A HN 1.549 nan 8.150 nan 0.000 0.506 88 T N 1.082 115.669 114.554 0.054 0.000 2.699 88 T HA -0.174 4.175 4.350 -0.002 0.000 0.268 88 T C 1.279 175.984 174.700 0.008 0.000 1.036 88 T CA 2.022 64.152 62.100 0.050 0.000 1.147 88 T CB -0.356 68.536 68.868 0.039 0.000 0.862 88 T HN 0.915 nan 8.240 nan 0.000 0.446 89 D N 0.578 120.977 120.400 -0.001 0.000 2.349 89 D HA -0.030 4.608 4.640 -0.002 0.000 0.224 89 D C 1.587 177.881 176.300 -0.009 0.000 1.029 89 D CA 0.378 54.366 54.000 -0.020 0.000 0.879 89 D CB -0.243 40.545 40.800 -0.020 0.000 0.906 89 D HN 0.411 nan 8.370 nan 0.000 0.528 90 Q N -0.455 119.351 119.800 0.010 0.000 2.350 90 Q HA 0.174 4.512 4.340 -0.002 0.000 0.225 90 Q C 0.412 176.431 176.000 0.032 0.000 0.878 90 Q CA -0.537 55.276 55.803 0.017 0.000 0.935 90 Q CB 0.878 29.628 28.738 0.020 0.000 1.099 90 Q HN 0.164 nan 8.270 nan 0.000 0.527 91 L N 2.778 124.032 121.223 0.052 0.000 2.540 91 L HA -0.007 4.332 4.340 -0.002 0.000 0.276 91 L C 0.325 177.243 176.870 0.081 0.000 1.212 91 L CA 0.248 55.142 54.840 0.089 0.000 0.893 91 L CB 0.688 42.840 42.059 0.155 0.000 1.138 91 L HN 0.057 nan 8.230 nan 0.000 0.491 92 S N 3.441 119.196 115.700 0.091 0.000 2.585 92 S HA 0.195 4.663 4.470 -0.002 0.000 0.273 92 S C 0.983 175.660 174.600 0.128 0.000 1.339 92 S CA -0.354 57.895 58.200 0.082 0.000 1.028 92 S CB 0.850 64.092 63.200 0.070 0.000 0.906 92 S HN 0.721 nan 8.310 nan 0.000 0.528 93 K N 0.871 121.329 120.400 0.097 0.000 2.147 93 K HA -0.137 4.182 4.320 -0.002 0.000 0.205 93 K C 2.179 178.894 176.600 0.191 0.000 1.049 93 K CA 1.574 57.944 56.287 0.138 0.000 0.936 93 K CB -0.178 32.363 32.500 0.068 0.000 0.722 93 K HN 0.871 nan 8.250 nan 0.000 0.446 94 E N 1.113 121.391 120.200 0.131 0.000 2.051 94 E HA -0.236 4.112 4.350 -0.002 0.000 0.192 94 E C 1.217 177.899 176.600 0.137 0.000 0.991 94 E CA 1.660 58.130 56.400 0.116 0.000 0.799 94 E CB 0.105 29.851 29.700 0.076 0.000 0.748 94 E HN 0.182 nan 8.360 nan 0.000 0.449 95 D N 0.191 120.681 120.400 0.149 0.000 2.117 95 D HA -0.185 4.454 4.640 -0.002 0.000 0.197 95 D C 1.420 177.848 176.300 0.214 0.000 0.987 95 D CA 0.863 54.952 54.000 0.150 0.000 0.829 95 D CB -0.608 40.274 40.800 0.137 0.000 0.961 95 D HN 0.433 nan 8.370 nan 0.000 0.460 96 W N 1.481 122.845 121.300 0.107 0.000 2.333 96 W HA -0.217 4.441 4.660 -0.002 0.000 0.316 96 W C 1.707 178.363 176.519 0.229 0.000 1.215 96 W CA 1.125 58.575 57.345 0.174 0.000 1.278 96 W CB -0.050 29.480 29.460 0.116 0.000 1.154 96 W HN -0.019 nan 8.180 nan 0.000 0.486 97 Q N 0.431 120.374 119.800 0.238 0.000 2.050 97 Q HA -0.226 4.112 4.340 -0.002 0.000 0.202 97 Q C 2.188 178.221 176.000 0.055 0.000 0.980 97 Q CA 1.794 57.666 55.803 0.115 0.000 0.840 97 Q CB -0.927 27.905 28.738 0.157 0.000 0.898 97 Q HN 0.569 nan 8.270 nan 0.000 0.424 98 Q N -0.261 119.574 119.800 0.059 0.000 2.119 98 Q HA -0.099 4.239 4.340 -0.002 0.000 0.201 98 Q C 2.126 178.119 176.000 -0.012 0.000 0.972 98 Q CA 1.533 57.353 55.803 0.028 0.000 0.847 98 Q CB -0.065 28.692 28.738 0.033 0.000 0.903 98 Q HN 0.370 nan 8.270 nan 0.000 0.433 99 T N 0.684 115.217 114.554 -0.036 0.000 2.635 99 T HA -0.190 4.159 4.350 -0.002 0.000 0.267 99 T C 1.409 175.940 174.700 -0.281 0.000 1.040 99 T CA 1.534 63.547 62.100 -0.146 0.000 1.156 99 T CB -0.390 68.366 68.868 -0.187 0.000 0.863 99 T HN 0.202 nan 8.240 nan 0.000 0.430 100 F N 1.228 120.991 119.950 -0.311 0.000 2.206 100 F HA 0.102 4.627 4.527 -0.002 0.000 0.298 100 F C 2.630 178.332 175.800 -0.163 0.000 1.090 100 F CA 0.688 58.513 58.000 -0.292 0.000 1.323 100 F CB -0.665 38.086 39.000 -0.415 0.000 1.028 100 F HN 0.115 nan 8.300 nan 0.000 0.492 101 A N -0.198 122.647 122.820 0.042 0.000 1.908 101 A HA -0.152 4.166 4.320 -0.002 0.000 0.218 101 A C 2.291 179.875 177.584 0.001 0.000 1.181 101 A CA 2.258 54.312 52.037 0.028 0.000 0.627 101 A CB -1.135 17.881 19.000 0.027 0.000 0.818 101 A HN 0.187 nan 8.150 nan 0.000 0.445 102 V N 0.242 120.138 119.914 -0.030 0.000 2.331 102 V HA -0.127 3.991 4.120 -0.002 0.000 0.242 102 V C 2.087 178.140 176.094 -0.068 0.000 1.034 102 V CA 1.828 64.103 62.300 -0.041 0.000 1.027 102 V CB -0.882 30.919 31.823 -0.037 0.000 0.667 102 V HN 0.505 nan 8.190 nan 0.000 0.457 103 N N 0.169 118.795 118.700 -0.123 0.000 2.331 103 N HA -0.069 4.670 4.740 -0.002 0.000 0.180 103 N C 1.444 176.865 175.510 -0.149 0.000 1.019 103 N CA 1.315 54.264 53.050 -0.169 0.000 0.881 103 N CB 0.078 38.392 38.487 -0.289 0.000 0.972 103 N HN 0.433 nan 8.380 nan 0.000 0.435 104 V N -1.242 118.604 119.914 -0.113 0.000 2.854 104 V HA 0.251 4.370 4.120 -0.002 0.000 0.236 104 V C 2.292 178.416 176.094 0.050 0.000 1.157 104 V CA 1.095 63.378 62.300 -0.028 0.000 1.187 104 V CB -0.917 30.913 31.823 0.012 0.000 0.949 104 V HN 0.162 nan 8.190 nan 0.000 0.488 105 G N 0.859 109.692 108.800 0.055 0.000 2.432 105 G HA2 -0.123 3.835 3.960 -0.002 0.000 0.219 105 G HA3 -0.123 3.835 3.960 -0.002 0.000 0.219 105 G C 1.571 176.552 174.900 0.135 0.000 1.135 105 G CA 1.161 46.338 45.100 0.129 0.000 0.767 105 G HN 0.581 nan 8.290 nan 0.000 0.550 106 G N 1.241 110.059 108.800 0.030 0.000 2.480 106 G HA2 -0.007 3.951 3.960 -0.002 0.000 0.216 106 G HA3 -0.007 3.951 3.960 -0.002 0.000 0.216 106 G C 2.080 176.920 174.900 -0.100 0.000 1.200 106 G CA 1.667 46.747 45.100 -0.034 0.000 0.782 106 G HN 0.638 nan 8.290 nan 0.000 0.554 107 A N 0.165 122.905 122.820 -0.133 0.000 1.933 107 A HA 0.074 4.393 4.320 -0.002 0.000 0.218 107 A C 2.173 179.544 177.584 -0.356 0.000 1.175 107 A CA 1.641 53.453 52.037 -0.374 0.000 0.628 107 A CB -0.555 18.257 19.000 -0.314 0.000 0.814 107 A HN 0.437 nan 8.150 nan 0.000 0.444 108 F N 1.859 121.755 119.950 -0.091 0.000 2.095 108 F HA -0.247 4.278 4.527 -0.003 0.000 0.298 108 F C 1.989 177.806 175.800 0.029 0.000 1.104 108 F CA 2.155 60.202 58.000 0.077 0.000 1.232 108 F CB -0.372 38.672 39.000 0.073 0.000 0.987 108 F HN 0.226 nan 8.300 nan 0.000 0.475 109 N N 0.716 119.324 118.700 -0.154 0.000 2.084 109 N HA -0.168 4.570 4.740 -0.002 0.000 0.190 109 N C 2.075 177.449 175.510 -0.226 0.000 1.030 109 N CA 1.314 54.219 53.050 -0.241 0.000 0.849 109 N CB -0.735 37.700 38.487 -0.087 0.000 1.012 109 N HN 0.263 nan 8.380 nan 0.000 0.423 110 L N 0.414 121.493 121.223 -0.240 0.000 2.012 110 L HA -0.109 4.230 4.340 -0.002 0.000 0.210 110 L C 2.164 178.960 176.870 -0.123 0.000 1.073 110 L CA 1.473 56.176 54.840 -0.227 0.000 0.748 110 L CB -1.306 40.548 42.059 -0.342 0.000 0.891 110 L HN 0.151 nan 8.230 nan 0.000 0.431 111 F N -0.106 119.798 119.950 -0.077 0.000 2.134 111 F HA -0.259 4.267 4.527 -0.002 0.000 0.299 111 F C 2.786 178.511 175.800 -0.126 0.000 1.097 111 F CA 0.682 58.640 58.000 -0.070 0.000 1.264 111 F CB -0.238 38.730 39.000 -0.053 0.000 1.001 111 F HN 0.234 nan 8.300 nan 0.000 0.479 112 Q N -0.099 119.639 119.800 -0.103 0.000 2.135 112 Q HA -0.215 4.123 4.340 -0.002 0.000 0.204 112 Q C 2.068 178.025 176.000 -0.072 0.000 0.981 112 Q CA 1.117 56.811 55.803 -0.181 0.000 0.856 112 Q CB -0.215 28.274 28.738 -0.414 0.000 0.902 112 Q HN 0.458 nan 8.270 nan 0.000 0.425 113 Q N -0.903 118.868 119.800 -0.049 0.000 2.354 113 Q HA -0.028 4.311 4.340 -0.002 0.000 0.203 113 Q C 1.839 177.857 176.000 0.031 0.000 0.933 113 Q CA 1.475 57.275 55.803 -0.004 0.000 0.901 113 Q CB 0.347 29.086 28.738 0.002 0.000 1.007 113 Q HN 0.513 nan 8.270 nan 0.000 0.495 114 T N -3.970 110.627 114.554 0.071 0.000 2.971 114 T HA 0.212 4.561 4.350 -0.002 0.000 0.252 114 T C 1.859 176.664 174.700 0.174 0.000 1.022 114 T CA -0.128 62.011 62.100 0.065 0.000 0.980 114 T CB 0.024 68.962 68.868 0.117 0.000 1.044 114 T HN -0.057 nan 8.240 nan 0.000 0.501 115 M N 1.772 121.490 119.600 0.197 0.000 2.108 115 M HA -0.046 4.433 4.480 -0.002 0.000 0.261 115 M C 2.241 178.617 176.300 0.126 0.000 1.066 115 M CA 1.684 57.102 55.300 0.196 0.000 1.107 115 M CB -0.571 32.082 32.600 0.089 0.000 1.356 115 M HN 0.227 nan 8.290 nan 0.000 0.406 116 N N -0.044 118.687 118.700 0.051 0.000 2.244 116 N HA -0.190 4.548 4.740 -0.002 0.000 0.183 116 N C 1.585 177.083 175.510 -0.020 0.000 1.016 116 N CA 1.091 54.150 53.050 0.015 0.000 0.866 116 N CB -0.083 38.404 38.487 -0.001 0.000 0.980 116 N HN 0.215 nan 8.380 nan 0.000 0.430 117 Q N -0.241 119.510 119.800 -0.081 0.000 2.061 117 Q HA -0.084 4.255 4.340 -0.002 0.000 0.204 117 Q C 1.502 177.371 176.000 -0.219 0.000 0.984 117 Q CA 1.722 57.401 55.803 -0.206 0.000 0.846 117 Q CB -0.614 27.899 28.738 -0.376 0.000 0.902 117 Q HN 0.391 nan 8.270 nan 0.000 0.421 118 F N 0.232 120.127 119.950 -0.091 0.000 2.126 118 F HA -0.115 4.410 4.527 -0.003 0.000 0.299 118 F C 2.367 178.129 175.800 -0.063 0.000 1.096 118 F CA 1.558 59.509 58.000 -0.082 0.000 1.255 118 F CB -0.301 38.654 39.000 -0.074 0.000 0.997 118 F HN 0.082 nan 8.300 nan 0.000 0.479 119 R N -0.133 120.440 120.500 0.121 0.000 2.070 119 R HA -0.135 4.204 4.340 -0.002 0.000 0.233 119 R C 2.315 178.627 176.300 0.019 0.000 1.137 119 R CA 1.582 57.714 56.100 0.054 0.000 0.945 119 R CB -0.408 29.911 30.300 0.032 0.000 0.845 119 R HN 0.210 nan 8.270 nan 0.000 0.430 120 R N 0.855 121.352 120.500 -0.005 0.000 2.075 120 R HA -0.164 4.175 4.340 -0.002 0.000 0.232 120 R C 2.472 178.754 176.300 -0.030 0.000 1.126 120 R CA 1.808 57.894 56.100 -0.023 0.000 0.963 120 R CB -0.187 30.090 30.300 -0.037 0.000 0.858 120 R HN 0.434 nan 8.270 nan 0.000 0.435 121 Q N 0.617 120.388 119.800 -0.048 0.000 2.297 121 Q HA -0.061 4.277 4.340 -0.002 0.000 0.204 121 Q C 0.048 176.038 176.000 -0.015 0.000 0.962 121 Q CA 0.558 56.331 55.803 -0.051 0.000 0.879 121 Q CB 0.133 28.808 28.738 -0.105 0.000 0.947 121 Q HN 0.084 nan 8.270 nan 0.000 0.462 122 R N 0.472 120.978 120.500 0.011 0.000 3.261 122 R HA -0.148 4.190 4.340 -0.002 0.000 0.257 122 R C -0.168 176.149 176.300 0.028 0.000 1.014 122 R CA 0.333 56.445 56.100 0.021 0.000 0.681 122 R CB -1.669 28.634 30.300 0.005 0.000 1.155 122 R HN 0.718 nan 8.270 nan 0.000 0.424 123 G N -1.950 106.889 108.800 0.066 0.000 2.345 123 G HA2 0.516 4.475 3.960 -0.002 0.000 0.285 123 G HA3 0.516 4.475 3.960 -0.002 0.000 0.285 123 G C -0.061 174.928 174.900 0.147 0.000 1.297 123 G CA -0.079 45.059 45.100 0.063 0.000 0.875 123 G HN 1.022 nan 8.290 nan 0.000 0.506 124 G N -1.691 107.173 108.800 0.107 0.000 2.566 124 G HA2 0.573 4.532 3.960 -0.002 0.000 0.599 124 G HA3 0.573 4.532 3.960 -0.002 0.000 0.599 124 G C -0.212 174.746 174.900 0.096 0.000 1.292 124 G CA 0.864 46.068 45.100 0.174 0.000 0.922 124 G HN 2.646 nan 8.290 nan 0.000 0.514 125 A N -0.782 122.105 122.820 0.112 0.000 2.486 125 A HA 0.847 5.165 4.320 -0.002 0.000 0.300 125 A C -0.580 176.978 177.584 -0.043 0.000 1.048 125 A CA -0.438 51.597 52.037 -0.002 0.000 0.696 125 A CB 1.285 20.315 19.000 0.050 0.000 1.278 125 A HN 1.389 nan 8.150 nan 0.000 0.405 126 I N 1.913 122.409 120.570 -0.123 0.000 2.465 126 I HA 0.528 4.696 4.170 -0.002 0.000 0.291 126 I C -0.933 175.192 176.117 0.012 0.000 1.014 126 I CA -1.009 60.249 61.300 -0.070 0.000 1.093 126 I CB 2.128 40.038 38.000 -0.150 0.000 1.267 126 I HN 0.324 nan 8.210 nan 0.000 0.431 127 V N 4.291 124.242 119.914 0.063 0.000 2.487 127 V HA 0.484 4.603 4.120 -0.002 0.000 0.298 127 V C -0.179 175.967 176.094 0.086 0.000 1.028 127 V CA -0.433 61.916 62.300 0.081 0.000 0.860 127 V CB 1.931 33.817 31.823 0.105 0.000 0.991 127 V HN 0.732 nan 8.190 nan 0.000 0.427 128 T N 3.786 118.392 114.554 0.087 0.000 2.807 128 T HA 0.498 4.846 4.350 -0.002 0.000 0.279 128 T C -0.330 174.408 174.700 0.062 0.000 0.993 128 T CA -0.399 61.748 62.100 0.079 0.000 0.970 128 T CB 1.735 70.675 68.868 0.120 0.000 0.950 128 T HN 0.355 nan 8.240 nan 0.000 0.441 129 V N 3.517 123.458 119.914 0.045 0.000 2.353 129 V HA 0.579 4.698 4.120 -0.002 0.000 0.264 129 V C 0.732 176.839 176.094 0.021 0.000 1.049 129 V CA -0.259 62.067 62.300 0.043 0.000 0.896 129 V CB 0.149 32.000 31.823 0.047 0.000 1.025 129 V HN 1.118 nan 8.190 nan 0.000 0.475 130 A N 4.259 127.094 122.820 0.025 0.000 3.770 130 A HA 0.890 5.208 4.320 -0.002 0.000 0.186 130 A C 0.461 178.041 177.584 -0.006 0.000 1.796 130 A CA 0.237 52.265 52.037 -0.015 0.000 1.822 130 A CB 0.813 19.817 19.000 0.007 0.000 1.392 130 A HN 0.871 nan 8.150 nan 0.000 0.461 131 S N -1.930 113.784 115.700 0.024 0.000 2.586 131 S HA 0.337 4.805 4.470 -0.002 0.000 0.277 131 S C -0.583 174.098 174.600 0.135 0.000 1.131 131 S CA 0.311 58.554 58.200 0.071 0.000 0.848 131 S CB 1.015 64.242 63.200 0.044 0.000 1.091 131 S HN 0.735 nan 8.310 nan 0.000 0.453 132 D N 2.520 122.986 120.400 0.108 0.000 2.309 132 D HA 0.008 4.646 4.640 -0.002 0.000 0.212 132 D C 1.631 178.027 176.300 0.160 0.000 0.968 132 D CA 1.248 55.305 54.000 0.095 0.000 0.882 132 D CB -0.528 40.271 40.800 -0.001 0.000 0.918 132 D HN 0.584 nan 8.370 nan 0.000 0.503 133 A N 0.667 123.576 122.820 0.147 0.000 2.070 133 A HA 0.180 4.499 4.320 -0.002 0.000 0.220 133 A C 2.342 179.968 177.584 0.069 0.000 1.159 133 A CA 1.457 53.572 52.037 0.130 0.000 0.656 133 A CB -0.601 18.529 19.000 0.216 0.000 0.800 133 A HN 0.378 nan 8.150 nan 0.000 0.453 134 A N -1.934 120.919 122.820 0.054 0.000 2.167 134 A HA 0.000 4.319 4.320 -0.002 0.000 0.214 134 A C 1.795 179.332 177.584 -0.077 0.000 1.151 134 A CA 0.963 52.978 52.037 -0.037 0.000 0.735 134 A CB -0.569 18.375 19.000 -0.093 0.000 0.802 134 A HN 0.697 nan 8.150 nan 0.000 0.467 135 H N -2.055 117.016 119.070 0.001 0.000 2.604 135 H HA 0.123 4.677 4.556 -0.002 0.000 0.273 135 H C -0.131 175.207 175.328 0.016 0.000 0.971 135 H CA 1.236 57.289 56.048 0.009 0.000 1.249 135 H CB 0.725 30.494 29.762 0.012 0.000 1.449 135 H HN 0.382 nan 8.280 nan 0.000 0.512 136 T N 2.020 116.658 114.554 0.140 0.000 2.956 136 T HA 0.243 4.591 4.350 -0.002 0.000 0.312 136 T C -2.862 171.884 174.700 0.076 0.000 1.151 136 T CA -1.615 60.539 62.100 0.091 0.000 1.024 136 T CB 2.041 70.959 68.868 0.084 0.000 1.140 136 T HN -0.105 nan 8.240 nan 0.000 0.473 137 P HA 0.297 nan 4.420 nan 0.000 0.267 137 P C -0.849 176.489 177.300 0.065 0.000 1.209 137 P CA -0.196 62.942 63.100 0.064 0.000 0.763 137 P CB 0.377 32.109 31.700 0.054 0.000 0.816 138 R N 2.664 123.209 120.500 0.075 0.000 2.514 138 R HA 0.476 4.815 4.340 -0.002 0.000 0.301 138 R C 0.316 176.655 176.300 0.065 0.000 0.962 138 R CA -1.296 54.846 56.100 0.069 0.000 0.882 138 R CB 1.775 32.124 30.300 0.082 0.000 1.143 138 R HN 0.500 nan 8.270 nan 0.000 0.452 139 I N 1.829 122.429 120.570 0.049 0.000 2.741 139 I HA -0.009 4.160 4.170 -0.002 0.000 0.288 139 I C 1.087 177.231 176.117 0.044 0.000 1.192 139 I CA 1.763 63.088 61.300 0.043 0.000 1.426 139 I CB 0.372 38.391 38.000 0.030 0.000 1.367 139 I HN 0.982 nan 8.210 nan 0.000 0.563 140 G N 5.702 114.532 108.800 0.050 0.000 2.179 140 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.260 140 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.260 140 G C 0.526 175.466 174.900 0.066 0.000 0.977 140 G CA 0.577 45.706 45.100 0.049 0.000 0.641 140 G HN 0.613 nan 8.290 nan 0.000 0.533 141 M N 1.696 121.350 119.600 0.090 0.000 2.778 141 M HA 0.225 4.703 4.480 -0.002 0.000 0.359 141 M C 2.080 178.485 176.300 0.174 0.000 1.216 141 M CA 0.605 55.989 55.300 0.140 0.000 0.935 141 M CB 0.791 33.489 32.600 0.163 0.000 1.330 141 M HN 0.377 nan 8.290 nan 0.000 0.516 142 S N 0.734 116.529 115.700 0.158 0.000 2.353 142 S HA -0.192 4.277 4.470 -0.002 0.000 0.222 142 S C 1.996 176.736 174.600 0.234 0.000 1.035 142 S CA 1.545 59.852 58.200 0.178 0.000 1.025 142 S CB -0.320 62.983 63.200 0.171 0.000 0.902 142 S HN 0.539 nan 8.310 nan 0.000 0.440 143 A N 0.537 123.535 122.820 0.296 0.000 1.897 143 A HA 0.052 4.370 4.320 -0.002 0.000 0.215 143 A C 2.099 179.684 177.584 0.000 0.000 1.181 143 A CA 1.401 53.618 52.037 0.301 0.000 0.620 143 A CB -1.308 17.953 19.000 0.434 0.000 0.821 143 A HN 0.656 nan 8.150 nan 0.000 0.443 144 Y N 0.953 121.212 120.300 -0.068 0.000 2.097 144 Y HA -0.135 4.414 4.550 -0.002 0.000 0.282 144 Y C 2.482 178.299 175.900 -0.138 0.000 1.152 144 Y CA 1.715 59.732 58.100 -0.138 0.000 1.136 144 Y CB -0.868 37.553 38.460 -0.064 0.000 0.975 144 Y HN 0.222 nan 8.280 nan 0.000 0.498 145 G N -0.277 108.500 108.800 -0.039 0.000 2.440 145 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.218 145 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.218 145 G C 1.837 176.654 174.900 -0.139 0.000 1.154 145 G CA 1.210 46.251 45.100 -0.098 0.000 0.767 145 G HN 0.649 nan 8.290 nan 0.000 0.552 146 A N 1.289 124.071 122.820 -0.062 0.000 1.908 146 A HA -0.069 4.249 4.320 -0.002 0.000 0.218 146 A C 2.776 180.244 177.584 -0.195 0.000 1.181 146 A CA 2.798 54.832 52.037 -0.005 0.000 0.627 146 A CB -0.844 18.299 19.000 0.238 0.000 0.818 146 A HN 0.808 nan 8.150 nan 0.000 0.445 147 S N -0.531 114.802 115.700 -0.611 0.000 2.383 147 S HA -0.133 4.335 4.470 -0.002 0.000 0.227 147 S C 1.815 176.119 174.600 -0.492 0.000 1.026 147 S CA 1.346 58.983 58.200 -0.939 0.000 0.981 147 S CB -0.223 62.183 63.200 -1.324 0.000 0.818 147 S HN 0.437 nan 8.310 nan 0.000 0.472 148 K N 1.741 121.862 120.400 -0.466 0.000 2.155 148 K HA 0.286 4.605 4.320 -0.002 0.000 0.203 148 K C 2.438 178.916 176.600 -0.204 0.000 1.052 148 K CA 1.065 57.139 56.287 -0.356 0.000 0.948 148 K CB -0.958 31.256 32.500 -0.476 0.000 0.728 148 K HN 0.506 nan 8.250 nan 0.000 0.448 149 A N 1.606 124.323 122.820 -0.171 0.000 1.898 149 A HA -0.068 4.250 4.320 -0.002 0.000 0.216 149 A C 2.426 179.967 177.584 -0.071 0.000 1.181 149 A CA 1.940 53.911 52.037 -0.111 0.000 0.620 149 A CB -0.589 18.366 19.000 -0.076 0.000 0.819 149 A HN 0.264 nan 8.150 nan 0.000 0.442 150 A N -0.359 122.429 122.820 -0.053 0.000 1.883 150 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 150 A C 2.150 179.727 177.584 -0.012 0.000 1.186 150 A CA 1.846 53.879 52.037 -0.006 0.000 0.624 150 A CB -0.699 18.333 19.000 0.053 0.000 0.822 150 A HN 0.736 nan 8.150 nan 0.000 0.444 151 L N 0.118 121.310 121.223 -0.051 0.000 2.012 151 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 151 L C 2.342 179.226 176.870 0.023 0.000 1.073 151 L CA 2.772 57.606 54.840 -0.010 0.000 0.748 151 L CB -0.575 41.444 42.059 -0.065 0.000 0.891 151 L HN 0.491 nan 8.230 nan 0.000 0.431 152 K N -1.197 119.192 120.400 -0.018 0.000 2.026 152 K HA -0.203 4.116 4.320 -0.002 0.000 0.208 152 K C 2.332 178.928 176.600 -0.008 0.000 1.048 152 K CA 1.635 57.916 56.287 -0.010 0.000 0.929 152 K CB -0.373 32.097 32.500 -0.050 0.000 0.713 152 K HN 0.433 nan 8.250 nan 0.000 0.439 153 S N 0.884 116.573 115.700 -0.019 0.000 2.359 153 S HA -0.186 4.282 4.470 -0.002 0.000 0.223 153 S C 2.003 176.599 174.600 -0.005 0.000 1.039 153 S CA 1.460 59.650 58.200 -0.017 0.000 1.042 153 S CB -0.390 62.802 63.200 -0.014 0.000 0.915 153 S HN 0.403 nan 8.310 nan 0.000 0.439 154 L N 1.758 122.998 121.223 0.028 0.000 2.046 154 L HA 0.059 4.398 4.340 -0.002 0.000 0.208 154 L C 2.509 179.375 176.870 -0.006 0.000 1.077 154 L CA 2.176 57.049 54.840 0.054 0.000 0.747 154 L CB -1.156 41.002 42.059 0.166 0.000 0.896 154 L HN 0.346 nan 8.230 nan 0.000 0.432 155 A N -0.467 122.386 122.820 0.056 0.000 1.908 155 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 155 A C 2.226 179.744 177.584 -0.109 0.000 1.181 155 A CA 2.032 54.071 52.037 0.003 0.000 0.627 155 A CB -0.886 18.186 19.000 0.121 0.000 0.818 155 A HN 0.514 nan 8.150 nan 0.000 0.445 156 L N -0.748 120.437 121.223 -0.063 0.000 2.156 156 L HA -0.106 4.232 4.340 -0.002 0.000 0.208 156 L C 2.765 179.576 176.870 -0.098 0.000 1.095 156 L CA 1.356 56.154 54.840 -0.071 0.000 0.770 156 L CB -0.685 41.350 42.059 -0.040 0.000 0.914 156 L HN 0.327 nan 8.230 nan 0.000 0.439 157 S N -0.072 115.568 115.700 -0.100 0.000 2.356 157 S HA -0.137 4.332 4.470 -0.002 0.000 0.223 157 S C 2.079 176.581 174.600 -0.163 0.000 1.032 157 S CA 1.075 59.214 58.200 -0.102 0.000 1.005 157 S CB -0.158 63.002 63.200 -0.068 0.000 0.867 157 S HN 0.150 nan 8.310 nan 0.000 0.449 158 V N 1.662 121.406 119.914 -0.283 0.000 2.407 158 V HA -0.149 3.970 4.120 -0.002 0.000 0.248 158 V C 2.586 178.487 176.094 -0.322 0.000 1.055 158 V CA 1.849 63.897 62.300 -0.421 0.000 1.049 158 V CB -1.482 29.759 31.823 -0.969 0.000 0.662 158 V HN 0.589 nan 8.190 nan 0.000 0.455 159 G N -0.100 108.541 108.800 -0.265 0.000 2.440 159 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.218 159 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.218 159 G C 1.581 176.401 174.900 -0.134 0.000 1.154 159 G CA 1.278 46.266 45.100 -0.187 0.000 0.767 159 G HN 0.457 nan 8.290 nan 0.000 0.552 160 L N 0.618 121.774 121.223 -0.112 0.000 2.056 160 L HA 0.055 4.393 4.340 -0.002 0.000 0.207 160 L C 2.639 179.462 176.870 -0.079 0.000 1.078 160 L CA 2.067 56.860 54.840 -0.079 0.000 0.749 160 L CB -0.597 41.425 42.059 -0.062 0.000 0.901 160 L HN 0.367 nan 8.230 nan 0.000 0.433 161 E N -0.699 119.442 120.200 -0.098 0.000 2.204 161 E HA -0.171 4.177 4.350 -0.002 0.000 0.195 161 E C 1.911 178.462 176.600 -0.082 0.000 0.990 161 E CA 1.244 57.594 56.400 -0.084 0.000 0.821 161 E CB -0.118 29.525 29.700 -0.095 0.000 0.750 161 E HN 0.516 nan 8.360 nan 0.000 0.477 162 L N -0.353 120.803 121.223 -0.112 0.000 2.640 162 L HA 0.241 4.579 4.340 -0.002 0.000 0.230 162 L C 2.125 178.947 176.870 -0.079 0.000 1.123 162 L CA -0.150 54.630 54.840 -0.100 0.000 0.900 162 L CB 0.125 42.086 42.059 -0.164 0.000 1.146 162 L HN 0.072 nan 8.230 nan 0.000 0.484 163 A N 0.912 123.689 122.820 -0.072 0.000 1.908 163 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 163 A C 2.337 179.903 177.584 -0.031 0.000 1.181 163 A CA 1.885 53.892 52.037 -0.051 0.000 0.627 163 A CB -0.989 17.986 19.000 -0.042 0.000 0.818 163 A HN 0.418 nan 8.150 nan 0.000 0.445 164 G N -1.085 107.699 108.800 -0.027 0.000 2.470 164 G HA2 -0.052 3.906 3.960 -0.002 0.000 0.220 164 G HA3 -0.052 3.906 3.960 -0.002 0.000 0.220 164 G C 1.450 176.344 174.900 -0.010 0.000 1.121 164 G CA 1.190 46.280 45.100 -0.015 0.000 0.766 164 G HN 0.516 nan 8.290 nan 0.000 0.553 165 S N -0.196 115.498 115.700 -0.012 0.000 2.575 165 S HA 0.359 4.827 4.470 -0.002 0.000 0.215 165 S C 1.728 176.329 174.600 0.002 0.000 0.966 165 S CA 0.587 58.788 58.200 0.001 0.000 0.911 165 S CB 0.218 63.428 63.200 0.016 0.000 0.780 165 S HN 1.136 nan 8.310 nan 0.000 0.514 166 G N 1.348 110.141 108.800 -0.012 0.000 2.143 166 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.248 166 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.248 166 G C 0.057 174.940 174.900 -0.028 0.000 0.991 166 G CA 0.064 45.154 45.100 -0.017 0.000 0.689 166 G HN 0.432 nan 8.290 nan 0.000 0.522 167 V N 0.558 120.445 119.914 -0.045 0.000 2.461 167 V HA 0.478 4.596 4.120 -0.002 0.000 0.275 167 V C 0.991 177.015 176.094 -0.115 0.000 1.047 167 V CA -0.411 61.835 62.300 -0.090 0.000 0.955 167 V CB 1.134 32.843 31.823 -0.189 0.000 0.988 167 V HN 0.404 nan 8.190 nan 0.000 0.471 168 R N 2.957 123.394 120.500 -0.105 0.000 2.254 168 R HA 0.538 4.877 4.340 -0.002 0.000 0.318 168 R C -0.629 175.603 176.300 -0.114 0.000 1.031 168 R CA -0.117 55.928 56.100 -0.092 0.000 0.905 168 R CB 1.077 31.336 30.300 -0.070 0.000 1.050 168 R HN 0.718 nan 8.270 nan 0.000 0.456 169 C N 4.430 123.669 119.300 -0.101 0.000 2.344 169 C HA 0.524 4.983 4.460 -0.002 0.000 0.326 169 C C -1.084 173.881 174.990 -0.042 0.000 1.201 169 C CA -0.557 58.401 59.018 -0.100 0.000 1.410 169 C CB -0.221 27.423 27.740 -0.159 0.000 2.070 169 C HN 0.837 nan 8.230 nan 0.000 0.445 170 N N 2.930 121.627 118.700 -0.004 0.000 2.509 170 N HA 0.710 5.448 4.740 -0.002 0.000 0.280 170 N C -1.427 174.114 175.510 0.052 0.000 1.306 170 N CA -0.371 52.696 53.050 0.028 0.000 0.782 170 N CB 2.314 40.826 38.487 0.041 0.000 1.493 170 N HN 0.404 nan 8.380 nan 0.000 0.498 171 V N 0.909 120.862 119.914 0.065 0.000 2.680 171 V HA 0.517 4.635 4.120 -0.002 0.000 0.309 171 V C -0.347 175.797 176.094 0.085 0.000 1.052 171 V CA -0.744 61.601 62.300 0.076 0.000 0.908 171 V CB 2.207 34.075 31.823 0.075 0.000 1.001 171 V HN 0.332 nan 8.190 nan 0.000 0.431 172 V N 2.389 122.351 119.914 0.080 0.000 2.495 172 V HA 0.480 4.599 4.120 -0.002 0.000 0.298 172 V C 0.005 176.139 176.094 0.068 0.000 1.031 172 V CA -0.311 62.033 62.300 0.072 0.000 0.871 172 V CB 2.060 33.925 31.823 0.069 0.000 0.988 172 V HN 0.878 nan 8.190 nan 0.000 0.432 173 S N 6.498 122.230 115.700 0.053 0.000 2.426 173 S HA 0.435 4.903 4.470 -0.002 0.000 0.236 173 S C -2.570 172.039 174.600 0.015 0.000 1.368 173 S CA -1.009 57.221 58.200 0.050 0.000 1.154 173 S CB 0.940 64.178 63.200 0.064 0.000 1.037 173 S HN 0.583 nan 8.310 nan 0.000 0.481 174 P HA 0.301 nan 4.420 nan 0.000 0.274 174 P C 0.659 177.986 177.300 0.044 0.000 1.237 174 P CA -0.164 62.957 63.100 0.034 0.000 0.793 174 P CB 0.488 32.217 31.700 0.049 0.000 0.977 175 G N 0.140 108.959 108.800 0.030 0.000 2.508 175 G HA2 0.219 4.177 3.960 -0.002 0.000 0.278 175 G HA3 0.219 4.177 3.960 -0.002 0.000 0.278 175 G C -0.234 174.692 174.900 0.044 0.000 1.389 175 G CA -0.415 44.708 45.100 0.037 0.000 1.050 175 G HN 0.525 nan 8.290 nan 0.000 0.522 176 S N -0.477 115.241 115.700 0.030 0.000 2.563 176 S HA 0.416 4.884 4.470 -0.002 0.000 0.294 176 S C 1.154 175.760 174.600 0.010 0.000 1.279 176 S CA 0.503 58.709 58.200 0.010 0.000 1.069 176 S CB -0.782 62.415 63.200 -0.005 0.000 0.828 176 S HN 1.077 nan 8.310 nan 0.000 0.497 215 P HA -0.170 nan 4.420 nan 0.000 0.217 215 P C 0.838 178.166 177.300 0.046 0.000 1.151 215 P CA 1.199 64.332 63.100 0.055 0.000 0.849 215 P CB 0.104 31.853 31.700 0.082 0.000 0.787 216 Q N -0.820 119.005 119.800 0.042 0.000 2.170 216 Q HA -0.161 4.177 4.340 -0.002 0.000 0.203 216 Q C 2.377 178.383 176.000 0.009 0.000 0.976 216 Q CA 2.082 57.901 55.803 0.026 0.000 0.858 216 Q CB -0.770 27.985 28.738 0.028 0.000 0.907 216 Q HN 0.437 nan 8.270 nan 0.000 0.433 217 E N 1.046 121.253 120.200 0.011 0.000 2.072 217 E HA -0.109 4.240 4.350 -0.002 0.000 0.190 217 E C 1.850 178.453 176.600 0.005 0.000 0.982 217 E CA 1.108 57.510 56.400 0.003 0.000 0.803 217 E CB -0.417 29.285 29.700 0.002 0.000 0.755 217 E HN 0.210 nan 8.360 nan 0.000 0.453 218 I N 1.286 121.865 120.570 0.015 0.000 2.208 218 I HA -0.174 3.995 4.170 -0.002 0.000 0.245 218 I C 2.973 179.099 176.117 0.015 0.000 1.097 218 I CA 1.515 62.829 61.300 0.022 0.000 1.363 218 I CB -1.493 36.527 38.000 0.034 0.000 1.051 218 I HN 0.374 nan 8.210 nan 0.000 0.413 219 A N 1.331 124.151 122.820 0.000 0.000 1.940 219 A HA -0.225 4.094 4.320 -0.002 0.000 0.219 219 A C 2.107 179.648 177.584 -0.072 0.000 1.176 219 A CA 1.875 53.886 52.037 -0.043 0.000 0.631 219 A CB -0.720 18.247 19.000 -0.054 0.000 0.814 219 A HN 0.437 nan 8.150 nan 0.000 0.446 220 N N -0.271 118.408 118.700 -0.035 0.000 2.120 220 N HA -0.105 4.634 4.740 -0.002 0.000 0.188 220 N C 1.711 177.245 175.510 0.040 0.000 1.024 220 N CA 1.940 54.982 53.050 -0.013 0.000 0.852 220 N CB -0.788 37.694 38.487 -0.008 0.000 1.003 220 N HN 0.507 nan 8.380 nan 0.000 0.424 221 T N 1.646 116.225 114.554 0.043 0.000 2.777 221 T HA 0.070 4.418 4.350 -0.002 0.000 0.266 221 T C 2.127 176.918 174.700 0.151 0.000 1.040 221 T CA 0.506 62.666 62.100 0.100 0.000 1.141 221 T CB -0.079 68.826 68.868 0.061 0.000 0.868 221 T HN 0.165 nan 8.240 nan 0.000 0.444 222 I N 0.524 121.142 120.570 0.079 0.000 2.179 222 I HA -0.143 4.026 4.170 -0.002 0.000 0.242 222 I C 2.146 178.304 176.117 0.069 0.000 1.088 222 I CA 0.954 62.303 61.300 0.083 0.000 1.357 222 I CB -0.335 37.703 38.000 0.064 0.000 1.051 222 I HN 0.149 nan 8.210 nan 0.000 0.409 223 L N -0.112 121.067 121.223 -0.072 0.000 2.046 223 L HA -0.238 4.100 4.340 -0.002 0.000 0.208 223 L C 2.324 179.328 176.870 0.224 0.000 1.077 223 L CA 1.843 56.607 54.840 -0.127 0.000 0.747 223 L CB -0.872 41.025 42.059 -0.271 0.000 0.896 223 L HN 0.182 nan 8.230 nan 0.000 0.432 224 F N -0.212 119.789 119.950 0.084 0.000 2.069 224 F HA -0.241 4.285 4.527 -0.003 0.000 0.298 224 F C 2.153 178.027 175.800 0.123 0.000 1.113 224 F CA 1.652 59.713 58.000 0.102 0.000 1.214 224 F CB -0.349 38.683 39.000 0.053 0.000 0.978 224 F HN -0.053 nan 8.300 nan 0.000 0.474 225 L N -0.096 121.156 121.223 0.048 0.000 2.191 225 L HA -0.135 4.204 4.340 -0.002 0.000 0.212 225 L C 2.547 179.411 176.870 -0.011 0.000 1.103 225 L CA 0.983 55.792 54.840 -0.052 0.000 0.769 225 L CB -0.967 41.149 42.059 0.096 0.000 0.908 225 L HN 0.293 nan 8.230 nan 0.000 0.438 226 A N -0.696 122.204 122.820 0.134 0.000 2.169 226 A HA 0.039 4.358 4.320 -0.002 0.000 0.212 226 A C 1.407 179.210 177.584 0.364 0.000 1.153 226 A CA 0.544 52.733 52.037 0.253 0.000 0.756 226 A CB -0.228 19.000 19.000 0.379 0.000 0.813 226 A HN 0.427 nan 8.150 nan 0.000 0.471 227 S N -0.532 115.317 115.700 0.249 0.000 2.669 227 S HA 0.271 4.740 4.470 -0.002 0.000 0.270 227 S C 0.090 174.624 174.600 -0.110 0.000 1.225 227 S CA -0.227 58.017 58.200 0.073 0.000 0.991 227 S CB 0.754 63.940 63.200 -0.023 0.000 0.987 227 S HN 0.229 nan 8.310 nan 0.000 0.552 228 D N 0.493 120.797 120.400 -0.161 0.000 2.371 228 D HA 0.052 4.691 4.640 -0.002 0.000 0.221 228 D C 1.647 177.856 176.300 -0.152 0.000 0.986 228 D CA 0.432 54.343 54.000 -0.147 0.000 0.899 228 D CB -0.323 40.397 40.800 -0.133 0.000 0.902 228 D HN 0.473 nan 8.370 nan 0.000 0.530 229 L N 0.323 121.443 121.223 -0.172 0.000 2.201 229 L HA -0.057 4.282 4.340 -0.002 0.000 0.212 229 L C 1.801 178.529 176.870 -0.237 0.000 1.105 229 L CA 0.860 55.618 54.840 -0.136 0.000 0.775 229 L CB -0.248 41.786 42.059 -0.041 0.000 0.913 229 L HN -0.054 nan 8.230 nan 0.000 0.440 230 A N -0.698 121.872 122.820 -0.417 0.000 2.708 230 A HA 0.169 4.488 4.320 -0.002 0.000 0.293 230 A C 1.859 179.317 177.584 -0.209 0.000 1.303 230 A CA 0.300 52.093 52.037 -0.407 0.000 0.949 230 A CB -0.269 18.308 19.000 -0.705 0.000 1.121 230 A HN 0.350 nan 8.150 nan 0.000 0.542 231 S N -0.605 114.978 115.700 -0.195 0.000 2.474 231 S HA -0.121 4.347 4.470 -0.002 0.000 0.235 231 S C 1.076 175.460 174.600 -0.359 0.000 0.997 231 S CA 1.132 59.173 58.200 -0.265 0.000 0.949 231 S CB -0.491 62.522 63.200 -0.312 0.000 0.766 231 S HN 0.655 nan 8.310 nan 0.000 0.517 232 H N 0.205 119.253 119.070 -0.037 0.000 2.528 232 H HA 0.474 5.028 4.556 -0.002 0.000 0.282 232 H C -0.421 174.900 175.328 -0.012 0.000 1.097 232 H CA -0.359 55.677 56.048 -0.019 0.000 1.121 232 H CB 0.165 29.922 29.762 -0.008 0.000 1.590 232 H HN 0.428 nan 8.280 nan 0.000 0.553 233 I N 1.376 121.973 120.570 0.046 0.000 2.307 233 I HA 0.164 4.332 4.170 -0.002 0.000 0.289 233 I C 0.261 176.384 176.117 0.011 0.000 1.021 233 I CA -0.037 61.288 61.300 0.041 0.000 1.224 233 I CB 1.625 39.647 38.000 0.038 0.000 1.376 233 I HN -0.080 nan 8.210 nan 0.000 0.470 234 T N 6.079 120.645 114.554 0.020 0.000 2.900 234 T HA 0.526 4.874 4.350 -0.002 0.000 0.303 234 T C 0.269 174.971 174.700 0.003 0.000 1.142 234 T CA -0.353 61.746 62.100 -0.002 0.000 1.007 234 T CB 0.979 69.835 68.868 -0.020 0.000 1.156 234 T HN 0.575 nan 8.240 nan 0.000 0.490 235 L N 0.913 122.131 121.223 -0.009 0.000 4.232 235 L HA -0.173 4.166 4.340 -0.002 0.000 0.415 235 L C 0.290 177.170 176.870 0.017 0.000 1.168 235 L CA 0.401 55.238 54.840 -0.006 0.000 0.966 235 L CB -1.531 40.520 42.059 -0.014 0.000 2.052 235 L HN 0.608 nan 8.230 nan 0.000 0.887 236 Q N 0.689 120.509 119.800 0.032 0.000 2.193 236 Q HA 0.549 4.887 4.340 -0.002 0.000 0.246 236 Q C -0.218 175.823 176.000 0.068 0.000 0.959 236 Q CA -0.163 55.672 55.803 0.054 0.000 0.904 236 Q CB 2.292 31.070 28.738 0.067 0.000 1.238 236 Q HN 0.111 nan 8.270 nan 0.000 0.469 237 D N 1.165 121.617 120.400 0.087 0.000 2.602 237 D HA 0.338 4.976 4.640 -0.002 0.000 0.245 237 D C -1.175 175.182 176.300 0.095 0.000 1.325 237 D CA -0.373 53.693 54.000 0.111 0.000 0.952 237 D CB 0.609 41.507 40.800 0.163 0.000 1.317 237 D HN 0.380 nan 8.370 nan 0.000 0.577 238 I N 3.348 123.962 120.570 0.072 0.000 2.315 238 I HA 0.263 4.432 4.170 -0.002 0.000 0.291 238 I C 0.106 176.216 176.117 -0.011 0.000 1.006 238 I CA -1.056 60.265 61.300 0.035 0.000 1.265 238 I CB 1.736 39.769 38.000 0.055 0.000 1.387 238 I HN 0.096 nan 8.210 nan 0.000 0.475 239 V N 7.641 127.508 119.914 -0.080 0.000 2.406 239 V HA 0.168 4.286 4.120 -0.002 0.000 0.272 239 V C 0.243 176.291 176.094 -0.077 0.000 1.043 239 V CA -0.478 61.735 62.300 -0.144 0.000 0.915 239 V CB 1.408 33.051 31.823 -0.301 0.000 0.988 239 V HN 0.444 nan 8.190 nan 0.000 0.466 240 V N 5.270 125.155 119.914 -0.047 0.000 2.250 240 V HA 0.407 4.526 4.120 -0.002 0.000 0.268 240 V C 0.009 176.090 176.094 -0.021 0.000 1.043 240 V CA -0.294 61.989 62.300 -0.027 0.000 0.814 240 V CB 0.767 32.585 31.823 -0.008 0.000 1.072 240 V HN 1.097 nan 8.190 nan 0.000 0.451 241 D N 1.805 122.188 120.400 -0.028 0.000 2.672 241 D HA 0.170 4.809 4.640 -0.002 0.000 0.287 241 D C 1.098 177.388 176.300 -0.016 0.000 1.559 241 D CA 0.242 54.231 54.000 -0.018 0.000 0.796 241 D CB 0.210 40.998 40.800 -0.020 0.000 1.181 241 D HN 0.648 nan 8.370 nan 0.000 0.458 242 G N 0.268 109.057 108.800 -0.018 0.000 2.225 242 G HA2 0.014 3.973 3.960 -0.002 0.000 0.267 242 G HA3 0.014 3.973 3.960 -0.002 0.000 0.267 242 G C 1.246 176.136 174.900 -0.016 0.000 1.024 242 G CA 0.745 45.836 45.100 -0.015 0.000 0.784 242 G HN 1.509 nan 8.290 nan 0.000 0.507 243 G N -1.822 106.965 108.800 -0.022 0.000 2.157 243 G HA2 -0.152 3.806 3.960 -0.002 0.000 0.248 243 G HA3 -0.152 3.806 3.960 -0.002 0.000 0.248 243 G C 1.428 176.319 174.900 -0.016 0.000 0.979 243 G CA 1.215 46.303 45.100 -0.020 0.000 0.650 243 G HN 1.499 nan 8.290 nan 0.000 0.529 244 S N 0.080 115.772 115.700 -0.014 0.000 2.402 244 S HA -0.161 4.307 4.470 -0.002 0.000 0.233 244 S C 2.496 177.096 174.600 -0.001 0.000 1.030 244 S CA 2.593 60.790 58.200 -0.005 0.000 1.003 244 S CB -0.323 62.877 63.200 -0.001 0.000 0.813 244 S HN 1.376 nan 8.310 nan 0.000 0.477 245 T N -0.465 114.082 114.554 -0.012 0.000 3.129 245 T HA 0.299 4.648 4.350 -0.002 0.000 0.251 245 T C 0.701 175.405 174.700 0.006 0.000 1.117 245 T CA -0.077 62.023 62.100 0.001 0.000 1.034 245 T CB -0.631 68.227 68.868 -0.016 0.000 0.968 245 T HN 0.337 nan 8.240 nan 0.000 0.526 246 L N 0.582 121.804 121.223 -0.002 0.000 3.678 246 L HA -0.224 4.114 4.340 -0.002 0.000 0.425 246 L C 1.447 178.320 176.870 0.005 0.000 1.240 246 L CA 0.368 55.209 54.840 0.002 0.000 0.876 246 L CB -2.375 39.690 42.059 0.009 0.000 1.766 246 L HN 0.663 nan 8.230 nan 0.000 0.917 247 G N -2.212 106.586 108.800 -0.003 0.000 2.199 247 G HA2 -0.144 3.814 3.960 -0.002 0.000 0.254 247 G HA3 -0.144 3.814 3.960 -0.002 0.000 0.254 247 G C 0.527 175.441 174.900 0.024 0.000 0.982 247 G CA 0.218 45.320 45.100 0.004 0.000 0.632 247 G HN 1.321 nan 8.290 nan 0.000 0.529 248 A N 0.000 122.842 122.820 0.037 0.000 2.254 248 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 248 A CA 0.000 52.094 52.037 0.095 0.000 0.836 248 A CB 0.000 19.054 19.000 0.090 0.000 0.831 248 A HN 0.000 nan 8.150 nan 0.000 0.486