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 3mgt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.646 3.960 -0.523 0.000 0.244 1 G C 0.000 174.772 174.900 -0.213 0.000 0.946 1 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 2 S N 0.179 115.707 115.700 -0.287 0.000 2.617 2 S HA 0.713 4.869 4.470 -0.523 0.000 0.269 2 S C -0.642 173.600 174.600 -0.598 0.000 1.292 2 S CA -0.353 57.685 58.200 -0.271 0.000 1.010 2 S CB 0.602 63.718 63.200 -0.141 0.000 0.944 2 S HN 0.534 nan 8.310 nan 0.000 0.536 3 H N -0.096 118.950 119.070 -0.041 0.000 2.980 3 H HA 0.614 4.854 4.556 -0.527 0.000 0.367 3 H C -0.723 174.569 175.328 -0.060 0.000 1.206 3 H CA -0.666 55.336 56.048 -0.078 0.000 1.126 3 H CB 1.899 31.547 29.762 -0.191 0.000 1.838 3 H HN 0.710 nan 8.280 nan 0.000 0.552 4 S N 0.940 116.703 115.700 0.105 0.000 2.588 4 S HA 0.633 4.790 4.470 -0.523 0.000 0.275 4 S C -0.752 173.911 174.600 0.104 0.000 1.130 4 S CA -0.964 57.285 58.200 0.082 0.000 0.855 4 S CB 2.825 66.057 63.200 0.053 0.000 1.116 4 S HN 0.601 nan 8.310 nan 0.000 0.472 5 M N 2.118 121.792 119.600 0.124 0.000 2.326 5 M HA 0.629 4.796 4.480 -0.523 0.000 0.306 5 M C -1.536 174.826 176.300 0.103 0.000 1.054 5 M CA -0.393 54.997 55.300 0.151 0.000 0.922 5 M CB 1.533 34.264 32.600 0.218 0.000 1.632 5 M HN 0.773 nan 8.290 nan 0.000 0.436 6 R N 3.671 124.157 120.500 -0.024 0.000 2.628 6 R HA 0.440 4.466 4.340 -0.523 0.000 0.288 6 R C -2.090 173.868 176.300 -0.570 0.000 0.980 6 R CA -0.594 55.327 56.100 -0.299 0.000 0.891 6 R CB 1.921 31.907 30.300 -0.522 0.000 1.188 6 R HN 0.709 nan 8.270 nan 0.000 0.450 7 Y N 1.614 121.568 120.300 -0.578 0.000 2.352 7 Y HA 0.467 4.710 4.550 -0.512 0.000 0.339 7 Y C -0.296 174.953 175.900 -1.084 0.000 0.992 7 Y CA -0.576 57.059 58.100 -0.774 0.000 1.100 7 Y CB 1.455 39.464 38.460 -0.751 0.000 1.192 7 Y HN 0.365 nan 8.280 nan 0.000 0.458 8 F N 3.686 123.335 119.950 -0.500 0.000 2.467 8 F HA 0.570 4.916 4.527 -0.301 0.000 0.336 8 F C -1.048 174.374 175.800 -0.630 0.000 1.123 8 F CA -1.156 56.615 58.000 -0.382 0.000 0.964 8 F CB 0.940 39.838 39.000 -0.169 0.000 1.136 8 F HN 0.215 nan 8.300 nan 0.000 0.447 9 F N 0.790 120.806 119.950 0.110 0.000 2.507 9 F HA 0.611 4.837 4.527 -0.501 0.000 0.325 9 F C -0.058 175.799 175.800 0.095 0.000 1.116 9 F CA -0.834 57.166 58.000 0.001 0.000 0.930 9 F CB 2.299 41.325 39.000 0.043 0.000 1.146 9 F HN 0.223 nan 8.300 nan 0.000 0.447 10 T N 1.440 116.073 114.554 0.132 0.000 2.840 10 T HA 0.401 4.438 4.350 -0.523 0.000 0.287 10 T C -0.834 174.011 174.700 0.243 0.000 0.991 10 T CA -0.766 61.442 62.100 0.180 0.000 0.964 10 T CB 1.479 70.392 68.868 0.075 0.000 0.954 10 T HN 0.521 nan 8.240 nan 0.000 0.438 11 S N 3.046 118.983 115.700 0.394 0.000 2.498 11 S HA 0.664 4.820 4.470 -0.523 0.000 0.317 11 S C -0.746 174.019 174.600 0.275 0.000 1.090 11 S CA -0.544 57.925 58.200 0.448 0.000 1.089 11 S CB 0.393 63.980 63.200 0.644 0.000 0.997 11 S HN 0.477 nan 8.310 nan 0.000 0.470 12 V N 5.137 125.183 119.914 0.220 0.000 2.407 12 V HA 0.484 4.290 4.120 -0.523 0.000 0.291 12 V C 0.370 176.550 176.094 0.143 0.000 1.018 12 V CA -0.936 61.455 62.300 0.152 0.000 0.842 12 V CB 1.342 33.224 31.823 0.098 0.000 0.996 12 V HN 0.994 nan 8.190 nan 0.000 0.426 13 S N 5.078 120.863 115.700 0.143 0.000 2.572 13 S HA 0.469 4.625 4.470 -0.523 0.000 0.279 13 S C 0.031 174.685 174.600 0.091 0.000 1.341 13 S CA -0.556 57.720 58.200 0.127 0.000 1.043 13 S CB 0.534 63.824 63.200 0.151 0.000 0.887 13 S HN 0.736 nan 8.310 nan 0.000 0.516 14 R N 1.720 122.267 120.500 0.078 0.000 2.547 14 R HA 0.316 4.342 4.340 -0.523 0.000 0.280 14 R C -3.049 173.281 176.300 0.049 0.000 1.630 14 R CA -1.749 54.384 56.100 0.055 0.000 1.470 14 R CB 0.909 31.239 30.300 0.050 0.000 1.178 14 R HN 0.453 nan 8.270 nan 0.000 0.591 15 P HA -0.052 nan 4.420 nan 0.000 0.261 15 P C 0.872 178.192 177.300 0.033 0.000 1.183 15 P CA 1.119 64.246 63.100 0.046 0.000 0.761 15 P CB 0.675 32.404 31.700 0.048 0.000 0.785 16 G N 3.441 112.260 108.800 0.030 0.000 2.155 16 G HA2 -0.326 3.320 3.960 -0.523 0.000 0.257 16 G HA3 -0.326 3.320 3.960 -0.523 0.000 0.257 16 G C 0.683 175.596 174.900 0.022 0.000 0.983 16 G CA -0.032 45.082 45.100 0.023 0.000 0.676 16 G HN 0.595 nan 8.290 nan 0.000 0.528 17 R N -0.562 119.954 120.500 0.026 0.000 2.600 17 R HA 0.478 4.504 4.340 -0.523 0.000 0.392 17 R C 1.410 177.728 176.300 0.030 0.000 1.032 17 R CA 0.459 56.575 56.100 0.025 0.000 1.139 17 R CB 0.725 31.040 30.300 0.025 0.000 1.400 17 R HN 1.366 nan 8.270 nan 0.000 0.566 18 G N 1.531 110.350 108.800 0.031 0.000 2.496 18 G HA2 -0.279 3.367 3.960 -0.523 0.000 0.243 18 G HA3 -0.279 3.367 3.960 -0.523 0.000 0.243 18 G C -0.717 174.209 174.900 0.044 0.000 1.176 18 G CA -0.534 44.586 45.100 0.033 0.000 0.940 18 G HN 0.217 nan 8.290 nan 0.000 0.573 19 E N 2.741 122.970 120.200 0.048 0.000 2.383 19 E HA 0.531 4.567 4.350 -0.523 0.000 0.264 19 E C -1.890 174.760 176.600 0.084 0.000 1.050 19 E CA -0.999 55.439 56.400 0.063 0.000 0.896 19 E CB 0.487 30.225 29.700 0.063 0.000 0.982 19 E HN 0.381 nan 8.360 nan 0.000 0.424 20 P HA 0.094 nan 4.420 nan 0.000 0.271 20 P C -0.650 176.755 177.300 0.175 0.000 1.218 20 P CA -0.363 62.821 63.100 0.139 0.000 0.780 20 P CB 0.529 32.330 31.700 0.169 0.000 0.901 21 R N 2.362 122.961 120.500 0.165 0.000 2.537 21 R HA 0.345 4.371 4.340 -0.523 0.000 0.280 21 R C -1.301 175.177 176.300 0.297 0.000 1.058 21 R CA 0.253 56.460 56.100 0.179 0.000 1.057 21 R CB -0.742 29.625 30.300 0.112 0.000 0.973 21 R HN 0.432 nan 8.270 nan 0.000 0.438 22 F N 6.405 126.446 119.950 0.151 0.000 2.579 22 F HA 0.499 4.721 4.527 -0.508 0.000 0.325 22 F C -1.434 174.500 175.800 0.223 0.000 1.162 22 F CA -0.989 57.140 58.000 0.215 0.000 0.946 22 F CB 1.095 40.247 39.000 0.253 0.000 1.211 22 F HN 0.291 nan 8.300 nan 0.000 0.447 23 I N 5.662 126.003 120.570 -0.382 0.000 2.436 23 I HA 0.637 4.493 4.170 -0.523 0.000 0.289 23 I C -0.413 175.412 176.117 -0.487 0.000 1.010 23 I CA -0.728 60.389 61.300 -0.305 0.000 1.098 23 I CB 1.243 39.162 38.000 -0.135 0.000 1.266 23 I HN 0.741 nan 8.210 nan 0.000 0.434 24 A N 6.704 129.339 122.820 -0.309 0.000 2.355 24 A HA 0.882 4.888 4.320 -0.523 0.000 0.317 24 A C -0.615 176.862 177.584 -0.178 0.000 1.094 24 A CA -0.521 51.338 52.037 -0.298 0.000 0.764 24 A CB 1.906 20.846 19.000 -0.100 0.000 1.230 24 A HN 0.620 nan 8.150 nan 0.000 0.448 25 V N -0.622 119.160 119.914 -0.220 0.000 2.925 25 V HA 0.980 4.786 4.120 -0.523 0.000 0.311 25 V C -0.014 175.982 176.094 -0.164 0.000 1.104 25 V CA -0.122 62.093 62.300 -0.142 0.000 0.954 25 V CB 1.487 33.296 31.823 -0.024 0.000 1.022 25 V HN 1.521 nan 8.190 nan 0.000 0.427 26 G N 1.711 110.271 108.800 -0.400 0.000 2.495 26 G HA2 0.713 4.359 3.960 -0.523 0.000 0.318 26 G HA3 0.713 4.359 3.960 -0.523 0.000 0.318 26 G C -2.012 172.670 174.900 -0.364 0.000 1.257 26 G CA -0.673 44.024 45.100 -0.673 0.000 0.962 26 G HN 0.686 nan 8.290 nan 0.000 0.483 27 Y N 0.418 120.726 120.300 0.014 0.000 2.462 27 Y HA 0.494 4.918 4.550 -0.210 0.000 0.346 27 Y C -0.048 176.058 175.900 0.344 0.000 0.976 27 Y CA -0.770 57.511 58.100 0.301 0.000 1.044 27 Y CB 2.858 41.483 38.460 0.273 0.000 1.230 27 Y HN 0.353 nan 8.280 nan 0.000 0.455 28 V N 4.614 124.822 119.914 0.491 0.000 2.347 28 V HA 0.252 4.059 4.120 -0.523 0.000 0.280 28 V C -0.141 176.146 176.094 0.321 0.000 1.021 28 V CA -0.618 61.843 62.300 0.269 0.000 0.847 28 V CB 0.698 32.565 31.823 0.073 0.000 0.990 28 V HN 0.972 nan 8.190 nan 0.000 0.444 29 D N 3.397 123.948 120.400 0.252 0.000 3.771 29 D HA -0.239 4.088 4.640 -0.523 0.000 0.145 29 D C 0.541 177.010 176.300 0.282 0.000 0.892 29 D CA 1.885 56.018 54.000 0.222 0.000 1.080 29 D CB -0.325 40.622 40.800 0.246 0.000 0.498 29 D HN 0.719 nan 8.370 nan 0.000 0.499 30 D N 0.800 121.397 120.400 0.328 0.000 2.491 30 D HA 0.166 4.492 4.640 -0.523 0.000 0.228 30 D C -0.346 176.373 176.300 0.698 0.000 1.183 30 D CA 0.354 54.613 54.000 0.431 0.000 0.827 30 D CB 0.267 41.212 40.800 0.243 0.000 0.989 30 D HN 0.035 nan 8.370 nan 0.000 0.494 31 T N 0.935 115.879 114.554 0.650 0.000 2.833 31 T HA 0.140 4.177 4.350 -0.523 0.000 0.297 31 T C 0.024 174.920 174.700 0.326 0.000 1.015 31 T CA -0.540 61.858 62.100 0.498 0.000 0.963 31 T CB 2.425 71.570 68.868 0.462 0.000 0.955 31 T HN -0.016 nan 8.240 nan 0.000 0.449 32 Q N 2.424 122.172 119.800 -0.087 0.000 2.364 32 Q HA 0.216 4.242 4.340 -0.523 0.000 0.267 32 Q C -0.081 175.840 176.000 -0.131 0.000 0.999 32 Q CA 0.191 55.641 55.803 -0.589 0.000 0.886 32 Q CB 0.320 28.593 28.738 -0.776 0.000 1.243 32 Q HN 0.824 nan 8.270 nan 0.000 0.415 33 F N 2.175 121.927 119.950 -0.330 0.000 2.819 33 F HA 0.298 4.505 4.527 -0.533 0.000 0.325 33 F C -0.477 175.172 175.800 -0.251 0.000 1.041 33 F CA -0.296 57.476 58.000 -0.379 0.000 1.184 33 F CB 0.276 38.959 39.000 -0.528 0.000 1.019 33 F HN 0.198 nan 8.300 nan 0.000 0.590 34 V N 0.563 119.988 119.914 -0.815 0.000 3.159 34 V HA 0.892 4.699 4.120 -0.523 0.000 0.308 34 V C -0.883 175.032 176.094 -0.299 0.000 1.190 34 V CA -1.114 60.926 62.300 -0.432 0.000 1.037 34 V CB 1.967 33.570 31.823 -0.367 0.000 1.060 34 V HN 0.626 nan 8.190 nan 0.000 0.437 35 R N 1.468 121.899 120.500 -0.115 0.000 2.734 35 R HA 0.861 4.887 4.340 -0.523 0.000 0.271 35 R C -2.127 174.226 176.300 0.088 0.000 1.021 35 R CA -0.692 55.370 56.100 -0.063 0.000 0.893 35 R CB 2.008 32.243 30.300 -0.109 0.000 1.244 35 R HN 1.009 nan 8.270 nan 0.000 0.464 36 F N 1.300 121.211 119.950 -0.066 0.000 2.588 36 F HA 0.419 4.628 4.527 -0.529 0.000 0.318 36 F C -1.870 173.924 175.800 -0.010 0.000 1.155 36 F CA -0.599 57.400 58.000 -0.002 0.000 0.967 36 F CB 2.381 41.432 39.000 0.086 0.000 1.236 36 F HN 0.728 nan 8.300 nan 0.000 0.455 37 D N 2.956 122.949 120.400 -0.678 0.000 2.549 37 D HA 0.215 4.542 4.640 -0.523 0.000 0.251 37 D C 0.669 176.618 176.300 -0.584 0.000 1.153 37 D CA 0.040 53.783 54.000 -0.428 0.000 0.861 37 D CB 2.110 42.761 40.800 -0.249 0.000 1.207 37 D HN 0.531 nan 8.370 nan 0.000 0.543 38 S N 2.663 118.246 115.700 -0.196 0.000 2.400 38 S HA -0.193 3.964 4.470 -0.523 0.000 0.232 38 S C 0.954 175.519 174.600 -0.058 0.000 1.025 38 S CA 0.931 59.127 58.200 -0.007 0.000 0.993 38 S CB -0.020 63.357 63.200 0.296 0.000 0.808 38 S HN 0.408 nan 8.310 nan 0.000 0.478 39 D N 2.154 122.516 120.400 -0.064 0.000 2.349 39 D HA 0.451 4.777 4.640 -0.523 0.000 0.224 39 D C 0.680 176.927 176.300 -0.089 0.000 1.029 39 D CA 0.547 54.517 54.000 -0.050 0.000 0.879 39 D CB 0.017 40.802 40.800 -0.026 0.000 0.906 39 D HN 0.625 nan 8.370 nan 0.000 0.528 40 A N 0.144 122.869 122.820 -0.158 0.000 2.304 40 A HA 0.621 4.627 4.320 -0.523 0.000 0.271 40 A C 1.449 178.960 177.584 -0.121 0.000 1.091 40 A CA 0.116 52.061 52.037 -0.154 0.000 0.812 40 A CB 0.859 19.729 19.000 -0.216 0.000 1.056 40 A HN 0.117 nan 8.150 nan 0.000 0.489 41 A N 0.499 123.265 122.820 -0.091 0.000 1.930 41 A HA 0.025 4.031 4.320 -0.523 0.000 0.215 41 A C 2.399 179.950 177.584 -0.055 0.000 1.176 41 A CA 1.979 53.980 52.037 -0.060 0.000 0.632 41 A CB -1.108 17.863 19.000 -0.049 0.000 0.819 41 A HN 1.615 nan 8.150 nan 0.000 0.445 42 S N -1.544 114.112 115.700 -0.074 0.000 2.359 42 S HA -0.237 3.919 4.470 -0.523 0.000 0.224 42 S C 0.997 175.591 174.600 -0.012 0.000 1.035 42 S CA 1.452 59.621 58.200 -0.052 0.000 1.018 42 S CB -0.370 62.784 63.200 -0.077 0.000 0.876 42 S HN 0.554 nan 8.310 nan 0.000 0.448 43 Q N 0.092 119.869 119.800 -0.038 0.000 2.502 43 Q HA -0.122 3.904 4.340 -0.523 0.000 0.273 43 Q C -0.523 175.660 176.000 0.306 0.000 1.127 43 Q CA 1.000 56.863 55.803 0.100 0.000 0.952 43 Q CB -1.658 27.151 28.738 0.118 0.000 1.333 43 Q HN 0.780 nan 8.270 nan 0.000 0.494 44 R N -0.608 120.026 120.500 0.223 0.000 2.795 44 R HA 0.584 4.610 4.340 -0.523 0.000 0.275 44 R C 0.030 176.540 176.300 0.350 0.000 0.981 44 R CA -1.219 55.045 56.100 0.274 0.000 0.917 44 R CB 1.021 31.384 30.300 0.106 0.000 1.202 44 R HN 0.060 nan 8.270 nan 0.000 0.469 45 M N 1.886 121.708 119.600 0.369 0.000 2.248 45 M HA 0.045 4.211 4.480 -0.523 0.000 0.345 45 M C -0.716 175.662 176.300 0.131 0.000 1.243 45 M CA 1.243 56.749 55.300 0.343 0.000 1.090 45 M CB 0.354 33.174 32.600 0.367 0.000 1.683 45 M HN 0.398 nan 8.290 nan 0.000 0.450 46 E N 6.218 126.420 120.200 0.005 0.000 2.266 46 E HA 0.496 4.532 4.350 -0.523 0.000 0.268 46 E C -2.562 173.881 176.600 -0.262 0.000 0.879 46 E CA -2.154 54.063 56.400 -0.304 0.000 0.762 46 E CB 1.351 30.917 29.700 -0.223 0.000 1.199 46 E HN 0.472 nan 8.360 nan 0.000 0.422 47 P HA 0.074 nan 4.420 nan 0.000 0.271 47 P C -0.176 177.025 177.300 -0.165 0.000 1.216 47 P CA -0.165 62.854 63.100 -0.134 0.000 0.776 47 P CB 0.899 32.488 31.700 -0.185 0.000 0.881 48 R N 0.670 121.070 120.500 -0.168 0.000 2.549 48 R HA 0.476 4.503 4.340 -0.523 0.000 0.361 48 R C 0.015 176.187 176.300 -0.213 0.000 0.969 48 R CA -0.258 55.729 56.100 -0.188 0.000 1.158 48 R CB 0.795 30.974 30.300 -0.203 0.000 1.456 48 R HN 0.549 nan 8.270 nan 0.000 0.540 49 A N 0.827 123.458 122.820 -0.314 0.000 2.449 49 A HA 0.629 4.636 4.320 -0.523 0.000 0.302 49 A C -2.264 175.033 177.584 -0.478 0.000 1.048 49 A CA -1.296 50.467 52.037 -0.456 0.000 0.708 49 A CB 1.990 20.495 19.000 -0.826 0.000 1.274 49 A HN -0.199 nan 8.150 nan 0.000 0.410 50 P HA -0.138 nan 4.420 nan 0.000 0.216 50 P C 1.264 178.522 177.300 -0.071 0.000 1.150 50 P CA 1.602 64.633 63.100 -0.115 0.000 0.837 50 P CB -0.043 31.662 31.700 0.007 0.000 0.786 51 W N -1.503 119.815 121.300 0.031 0.000 2.961 51 W HA 0.177 4.515 4.660 -0.536 0.000 0.240 51 W C 0.975 177.514 176.519 0.033 0.000 1.305 51 W CA -0.044 57.315 57.345 0.024 0.000 1.465 51 W CB -1.035 28.425 29.460 -0.001 0.000 1.135 51 W HN -0.047 nan 8.180 nan 0.000 0.688 52 I N 0.912 121.334 120.570 -0.247 0.000 4.070 52 I HA 0.053 3.909 4.170 -0.523 0.000 0.328 52 I C 2.130 178.354 176.117 0.178 0.000 1.298 52 I CA 0.539 61.773 61.300 -0.108 0.000 1.173 52 I CB -0.018 37.794 38.000 -0.313 0.000 1.051 52 I HN -0.205 nan 8.210 nan 0.000 0.409 53 E N 0.188 120.461 120.200 0.121 0.000 2.153 53 E HA -0.193 3.844 4.350 -0.523 0.000 0.194 53 E C 0.990 177.746 176.600 0.261 0.000 0.988 53 E CA 0.829 57.335 56.400 0.177 0.000 0.811 53 E CB 0.069 29.786 29.700 0.029 0.000 0.746 53 E HN 0.430 nan 8.360 nan 0.000 0.466 54 Q N 0.592 120.512 119.800 0.200 0.000 2.220 54 Q HA 0.097 4.123 4.340 -0.523 0.000 0.205 54 Q C -0.422 175.686 176.000 0.180 0.000 0.865 54 Q CA 0.103 56.015 55.803 0.183 0.000 0.960 54 Q CB 0.594 29.405 28.738 0.122 0.000 1.097 54 Q HN 0.120 nan 8.270 nan 0.000 0.493 55 E N 0.530 120.830 120.200 0.167 0.000 2.384 55 E HA 0.232 4.268 4.350 -0.523 0.000 0.266 55 E C 0.398 177.094 176.600 0.160 0.000 1.012 55 E CA 0.147 56.548 56.400 0.002 0.000 0.901 55 E CB 0.537 29.931 29.700 -0.510 0.000 0.967 55 E HN 0.291 nan 8.360 nan 0.000 0.435 56 G N 4.442 113.334 108.800 0.154 0.000 2.750 56 G HA2 0.014 3.660 3.960 -0.523 0.000 0.250 56 G HA3 0.014 3.660 3.960 -0.523 0.000 0.250 56 G C -1.401 173.686 174.900 0.311 0.000 1.230 56 G CA -0.612 44.619 45.100 0.218 0.000 0.883 56 G HN 0.580 nan 8.290 nan 0.000 0.573 57 P HA -0.135 nan 4.420 nan 0.000 0.218 57 P C 1.362 178.799 177.300 0.228 0.000 1.149 57 P CA 1.045 64.320 63.100 0.290 0.000 0.817 57 P CB 0.197 32.009 31.700 0.187 0.000 0.785 58 E N -0.224 120.078 120.200 0.171 0.000 2.085 58 E HA -0.218 3.819 4.350 -0.523 0.000 0.194 58 E C 2.060 178.713 176.600 0.089 0.000 0.994 58 E CA 1.136 57.607 56.400 0.119 0.000 0.801 58 E CB -0.719 29.048 29.700 0.112 0.000 0.743 58 E HN 0.229 nan 8.360 nan 0.000 0.453 59 Y N -0.454 119.822 120.300 -0.042 0.000 2.114 59 Y HA -0.241 3.993 4.550 -0.527 0.000 0.284 59 Y C 2.095 177.860 175.900 -0.226 0.000 1.143 59 Y CA 2.422 60.394 58.100 -0.214 0.000 1.135 59 Y CB -0.735 37.495 38.460 -0.382 0.000 0.980 59 Y HN 0.054 nan 8.280 nan 0.000 0.499 60 W N 0.596 121.998 121.300 0.170 0.000 2.418 60 W HA -0.123 4.219 4.660 -0.530 0.000 0.292 60 W C 2.063 178.570 176.519 -0.021 0.000 1.213 60 W CA 0.810 58.198 57.345 0.072 0.000 1.283 60 W CB -0.267 29.281 29.460 0.146 0.000 1.119 60 W HN 0.066 nan 8.180 nan 0.000 0.542 61 D N -0.449 120.071 120.400 0.199 0.000 2.117 61 D HA -0.126 4.201 4.640 -0.523 0.000 0.197 61 D C 2.392 178.695 176.300 0.004 0.000 0.987 61 D CA 1.808 55.867 54.000 0.099 0.000 0.829 61 D CB -1.047 39.802 40.800 0.082 0.000 0.961 61 D HN 0.194 nan 8.370 nan 0.000 0.460 62 G N 0.769 109.525 108.800 -0.073 0.000 2.402 62 G HA2 -0.210 3.436 3.960 -0.523 0.000 0.216 62 G HA3 -0.210 3.436 3.960 -0.523 0.000 0.216 62 G C 1.512 176.285 174.900 -0.212 0.000 1.162 62 G CA 0.398 45.409 45.100 -0.149 0.000 0.777 62 G HN 0.130 nan 8.290 nan 0.000 0.539 63 E N 0.510 120.523 120.200 -0.311 0.000 2.150 63 E HA -0.060 3.976 4.350 -0.523 0.000 0.193 63 E C 2.715 179.234 176.600 -0.134 0.000 0.985 63 E CA 1.043 57.269 56.400 -0.290 0.000 0.814 63 E CB -0.697 28.767 29.700 -0.393 0.000 0.752 63 E HN 0.301 nan 8.360 nan 0.000 0.466 64 T N 1.221 115.757 114.554 -0.029 0.000 2.708 64 T HA -0.152 3.884 4.350 -0.523 0.000 0.266 64 T C 1.943 176.591 174.700 -0.087 0.000 1.037 64 T CA 1.449 63.549 62.100 0.000 0.000 1.146 64 T CB -0.069 68.854 68.868 0.093 0.000 0.865 64 T HN 0.165 nan 8.240 nan 0.000 0.435 65 R N 1.123 121.581 120.500 -0.071 0.000 2.083 65 R HA -0.099 3.928 4.340 -0.523 0.000 0.237 65 R C 2.263 178.498 176.300 -0.109 0.000 1.137 65 R CA 1.627 57.681 56.100 -0.077 0.000 0.951 65 R CB -0.095 30.171 30.300 -0.057 0.000 0.851 65 R HN 0.295 nan 8.270 nan 0.000 0.434 66 K N -0.153 120.171 120.400 -0.127 0.000 2.097 66 K HA -0.078 3.928 4.320 -0.523 0.000 0.205 66 K C 1.977 178.499 176.600 -0.130 0.000 1.050 66 K CA 1.185 57.410 56.287 -0.104 0.000 0.938 66 K CB -0.137 32.284 32.500 -0.132 0.000 0.718 66 K HN 0.078 nan 8.250 nan 0.000 0.442 67 V N 1.475 121.224 119.914 -0.277 0.000 2.667 67 V HA -0.212 3.594 4.120 -0.523 0.000 0.252 67 V C 1.683 177.538 176.094 -0.399 0.000 1.065 67 V CA 1.713 63.795 62.300 -0.363 0.000 1.083 67 V CB -0.146 31.439 31.823 -0.396 0.000 0.692 67 V HN 0.206 nan 8.190 nan 0.000 0.468 68 K N 0.011 120.183 120.400 -0.381 0.000 2.103 68 K HA 0.042 4.048 4.320 -0.523 0.000 0.204 68 K C 2.218 178.678 176.600 -0.234 0.000 1.052 68 K CA 1.298 57.384 56.287 -0.335 0.000 0.945 68 K CB -0.389 31.994 32.500 -0.196 0.000 0.722 68 K HN 0.540 nan 8.250 nan 0.000 0.443 69 A N 0.538 123.272 122.820 -0.144 0.000 1.933 69 A HA -0.185 3.821 4.320 -0.523 0.000 0.218 69 A C 1.604 179.103 177.584 -0.142 0.000 1.175 69 A CA 1.524 53.495 52.037 -0.110 0.000 0.628 69 A CB -0.664 18.297 19.000 -0.066 0.000 0.814 69 A HN 0.263 nan 8.150 nan 0.000 0.444 70 H N -0.764 118.119 119.070 -0.311 0.000 2.321 70 H HA -0.076 4.166 4.556 -0.523 0.000 0.300 70 H C 2.642 177.607 175.328 -0.605 0.000 1.087 70 H CA 1.608 57.423 56.048 -0.389 0.000 1.319 70 H CB -0.298 29.238 29.762 -0.377 0.000 1.379 70 H HN 0.489 nan 8.280 nan 0.000 0.501 71 S N -0.291 114.944 115.700 -0.775 0.000 2.359 71 S HA -0.202 3.954 4.470 -0.523 0.000 0.224 71 S C 2.035 176.353 174.600 -0.469 0.000 1.035 71 S CA 1.252 58.742 58.200 -1.182 0.000 1.018 71 S CB -0.037 62.585 63.200 -0.963 0.000 0.876 71 S HN 0.370 nan 8.310 nan 0.000 0.448 72 Q N 0.502 120.134 119.800 -0.281 0.000 2.124 72 Q HA -0.061 3.965 4.340 -0.523 0.000 0.202 72 Q C 2.367 178.316 176.000 -0.085 0.000 0.977 72 Q CA 1.781 57.500 55.803 -0.140 0.000 0.850 72 Q CB -1.474 27.198 28.738 -0.109 0.000 0.901 72 Q HN 0.582 nan 8.270 nan 0.000 0.429 73 T N 0.408 114.908 114.554 -0.089 0.000 2.708 73 T HA -0.132 3.905 4.350 -0.523 0.000 0.266 73 T C 1.690 176.450 174.700 0.100 0.000 1.037 73 T CA 1.212 63.307 62.100 -0.009 0.000 1.146 73 T CB -0.331 68.524 68.868 -0.022 0.000 0.865 73 T HN 0.461 nan 8.240 nan 0.000 0.435 74 H N 0.453 119.496 119.070 -0.046 0.000 2.353 74 H HA -0.004 4.236 4.556 -0.526 0.000 0.300 74 H C 2.768 178.121 175.328 0.042 0.000 1.090 74 H CA 1.192 57.277 56.048 0.062 0.000 1.327 74 H CB 0.058 29.916 29.762 0.160 0.000 1.383 74 H HN 0.169 nan 8.280 nan 0.000 0.508 75 R N 0.889 121.458 120.500 0.114 0.000 2.105 75 R HA -0.129 3.897 4.340 -0.523 0.000 0.239 75 R C 2.151 178.464 176.300 0.023 0.000 1.135 75 R CA 1.397 57.536 56.100 0.064 0.000 0.967 75 R CB -0.086 30.228 30.300 0.023 0.000 0.861 75 R HN 0.083 nan 8.270 nan 0.000 0.442 76 V N 1.116 121.030 119.914 -0.001 0.000 2.379 76 V HA -0.186 3.620 4.120 -0.523 0.000 0.245 76 V C 1.655 177.704 176.094 -0.076 0.000 1.044 76 V CA 1.873 64.150 62.300 -0.038 0.000 1.036 76 V CB -0.465 31.333 31.823 -0.042 0.000 0.664 76 V HN 0.327 nan 8.190 nan 0.000 0.453 77 D N 0.404 120.762 120.400 -0.069 0.000 2.158 77 D HA -0.173 4.153 4.640 -0.523 0.000 0.197 77 D C 2.125 178.317 176.300 -0.182 0.000 0.995 77 D CA 1.256 55.168 54.000 -0.146 0.000 0.846 77 D CB -0.286 40.431 40.800 -0.138 0.000 0.941 77 D HN 0.337 nan 8.370 nan 0.000 0.456 78 L N 0.465 121.641 121.223 -0.078 0.000 2.042 78 L HA -0.131 3.896 4.340 -0.523 0.000 0.210 78 L C 2.586 179.402 176.870 -0.090 0.000 1.076 78 L CA 1.559 56.380 54.840 -0.030 0.000 0.749 78 L CB -0.675 41.424 42.059 0.067 0.000 0.893 78 L HN 0.101 nan 8.230 nan 0.000 0.432 79 G N -1.017 107.724 108.800 -0.099 0.000 2.433 79 G HA2 -0.234 3.412 3.960 -0.523 0.000 0.216 79 G HA3 -0.234 3.412 3.960 -0.523 0.000 0.216 79 G C 1.546 176.309 174.900 -0.228 0.000 1.186 79 G CA 1.211 46.237 45.100 -0.123 0.000 0.779 79 G HN 0.301 nan 8.290 nan 0.000 0.543 80 T N 1.520 115.886 114.554 -0.314 0.000 2.699 80 T HA -0.097 3.939 4.350 -0.523 0.000 0.268 80 T C 2.413 176.642 174.700 -0.785 0.000 1.036 80 T CA 1.124 62.889 62.100 -0.558 0.000 1.147 80 T CB -0.235 68.292 68.868 -0.568 0.000 0.862 80 T HN 0.138 nan 8.240 nan 0.000 0.446 81 L N 0.196 121.064 121.223 -0.592 0.000 2.093 81 L HA -0.003 4.023 4.340 -0.523 0.000 0.208 81 L C 2.924 179.641 176.870 -0.256 0.000 1.085 81 L CA 1.054 55.566 54.840 -0.546 0.000 0.755 81 L CB -0.437 41.045 42.059 -0.962 0.000 0.904 81 L HN 0.124 nan 8.230 nan 0.000 0.435 82 R N 0.114 120.489 120.500 -0.209 0.000 2.105 82 R HA -0.166 3.861 4.340 -0.523 0.000 0.239 82 R C 2.140 178.400 176.300 -0.065 0.000 1.135 82 R CA 1.564 57.601 56.100 -0.106 0.000 0.967 82 R CB -0.371 29.873 30.300 -0.093 0.000 0.861 82 R HN 0.448 nan 8.270 nan 0.000 0.442 83 G N -0.701 108.009 108.800 -0.150 0.000 2.395 83 G HA2 -0.228 3.418 3.960 -0.523 0.000 0.214 83 G HA3 -0.228 3.418 3.960 -0.523 0.000 0.214 83 G C 0.950 175.823 174.900 -0.045 0.000 1.177 83 G CA 0.189 45.220 45.100 -0.114 0.000 0.794 83 G HN 0.254 nan 8.290 nan 0.000 0.532 84 Y N 0.054 120.244 120.300 -0.184 0.000 2.228 84 Y HA -0.112 4.124 4.550 -0.524 0.000 0.285 84 Y C 1.894 177.546 175.900 -0.414 0.000 1.178 84 Y CA 0.385 58.280 58.100 -0.341 0.000 1.202 84 Y CB -0.584 37.572 38.460 -0.506 0.000 0.974 84 Y HN 0.336 nan 8.280 nan 0.000 0.527 85 Y N -1.054 119.307 120.300 0.102 0.000 2.507 85 Y HA 0.185 4.422 4.550 -0.522 0.000 0.254 85 Y C 0.645 176.578 175.900 0.055 0.000 1.171 85 Y CA -0.640 57.513 58.100 0.088 0.000 1.238 85 Y CB -0.623 37.915 38.460 0.130 0.000 1.148 85 Y HN 0.065 nan 8.280 nan 0.000 0.525 86 N N 0.921 119.696 118.700 0.124 0.000 2.721 86 N HA -0.247 4.179 4.740 -0.523 0.000 0.249 86 N C -0.463 175.101 175.510 0.090 0.000 1.072 86 N CA 0.476 53.575 53.050 0.081 0.000 0.710 86 N CB -0.608 37.920 38.487 0.069 0.000 0.993 86 N HN 0.499 nan 8.380 nan 0.000 0.547 87 Q N -0.179 119.677 119.800 0.093 0.000 2.312 87 Q HA 0.420 4.446 4.340 -0.523 0.000 0.236 87 Q C 0.442 176.481 176.000 0.067 0.000 0.965 87 Q CA -0.404 55.449 55.803 0.084 0.000 0.894 87 Q CB 1.169 29.929 28.738 0.036 0.000 1.225 87 Q HN 0.234 nan 8.270 nan 0.000 0.478 88 S N 0.020 115.776 115.700 0.094 0.000 2.596 88 S HA -0.059 4.098 4.470 -0.523 0.000 0.260 88 S C 0.814 175.464 174.600 0.084 0.000 1.336 88 S CA -0.126 58.121 58.200 0.079 0.000 0.993 88 S CB 0.780 64.028 63.200 0.080 0.000 0.923 88 S HN 0.739 nan 8.310 nan 0.000 0.567 89 E N 1.373 121.609 120.200 0.061 0.000 2.442 89 E HA 0.238 4.275 4.350 -0.523 0.000 0.195 89 E C 1.271 177.913 176.600 0.070 0.000 1.030 89 E CA 0.981 57.415 56.400 0.057 0.000 0.869 89 E CB -0.275 29.446 29.700 0.035 0.000 0.857 89 E HN 0.620 nan 8.360 nan 0.000 0.505 90 A N 0.021 122.882 122.820 0.070 0.000 2.275 90 A HA 0.391 4.397 4.320 -0.523 0.000 0.212 90 A C 1.211 178.831 177.584 0.061 0.000 1.201 90 A CA 0.320 52.390 52.037 0.056 0.000 0.843 90 A CB -0.049 18.974 19.000 0.039 0.000 0.873 90 A HN 0.231 nan 8.150 nan 0.000 0.492 91 G N -0.331 108.533 108.800 0.107 0.000 2.377 91 G HA2 0.424 4.070 3.960 -0.523 0.000 0.299 91 G HA3 0.424 4.070 3.960 -0.523 0.000 0.299 91 G C -0.174 174.767 174.900 0.068 0.000 1.150 91 G CA 0.028 45.170 45.100 0.070 0.000 0.847 91 G HN 0.170 nan 8.290 nan 0.000 0.501 92 S N 0.878 116.519 115.700 -0.099 0.000 2.513 92 S HA 0.499 4.656 4.470 -0.523 0.000 0.276 92 S C -0.453 173.966 174.600 -0.300 0.000 1.254 92 S CA -0.548 57.605 58.200 -0.078 0.000 1.053 92 S CB 0.166 63.328 63.200 -0.064 0.000 0.958 92 S HN 0.620 nan 8.310 nan 0.000 0.491 93 H N 1.218 120.287 119.070 -0.001 0.000 2.797 93 H HA 0.524 4.765 4.556 -0.524 0.000 0.372 93 H C -0.522 174.797 175.328 -0.015 0.000 1.168 93 H CA -0.555 55.457 56.048 -0.060 0.000 1.163 93 H CB 1.966 31.706 29.762 -0.037 0.000 1.778 93 H HN 0.489 nan 8.280 nan 0.000 0.551 94 T N 1.871 116.442 114.554 0.030 0.000 2.792 94 T HA 0.439 4.475 4.350 -0.523 0.000 0.280 94 T C -0.636 174.152 174.700 0.145 0.000 0.990 94 T CA -0.723 61.423 62.100 0.076 0.000 0.960 94 T CB 0.918 69.800 68.868 0.023 0.000 0.939 94 T HN 0.193 nan 8.240 nan 0.000 0.439 95 V N 4.036 124.083 119.914 0.222 0.000 2.435 95 V HA 0.464 4.270 4.120 -0.523 0.000 0.290 95 V C -0.199 176.040 176.094 0.241 0.000 1.030 95 V CA -0.753 61.691 62.300 0.240 0.000 0.881 95 V CB 1.610 33.514 31.823 0.135 0.000 0.983 95 V HN 0.824 nan 8.190 nan 0.000 0.445 96 Q N 3.464 123.410 119.800 0.244 0.000 2.365 96 Q HA 0.683 4.709 4.340 -0.523 0.000 0.269 96 Q C -0.744 175.371 176.000 0.192 0.000 1.061 96 Q CA -0.745 55.209 55.803 0.251 0.000 0.816 96 Q CB 3.170 32.025 28.738 0.195 0.000 1.325 96 Q HN 0.646 nan 8.270 nan 0.000 0.446 97 R N 2.378 123.008 120.500 0.217 0.000 2.621 97 R HA 0.588 4.615 4.340 -0.523 0.000 0.284 97 R C -1.695 174.719 176.300 0.189 0.000 0.998 97 R CA -0.563 55.515 56.100 -0.036 0.000 0.895 97 R CB 1.634 31.839 30.300 -0.158 0.000 1.195 97 R HN 0.597 nan 8.270 nan 0.000 0.450 98 M N 5.234 124.877 119.600 0.072 0.000 2.326 98 M HA 0.348 4.515 4.480 -0.523 0.000 0.292 98 M C -2.108 174.271 176.300 0.132 0.000 1.081 98 M CA -0.628 54.702 55.300 0.051 0.000 0.919 98 M CB 1.839 34.487 32.600 0.080 0.000 1.634 98 M HN 0.720 nan 8.290 nan 0.000 0.451 99 Y N 1.659 122.067 120.300 0.180 0.000 2.615 99 Y HA 0.953 5.198 4.550 -0.508 0.000 0.341 99 Y C -0.488 175.613 175.900 0.336 0.000 1.089 99 Y CA -0.476 57.816 58.100 0.319 0.000 1.049 99 Y CB 1.154 39.899 38.460 0.474 0.000 1.296 99 Y HN 0.983 nan 8.280 nan 0.000 0.470 100 G N -0.647 108.586 108.800 0.721 0.000 2.343 100 G HA2 0.458 4.105 3.960 -0.523 0.000 0.289 100 G HA3 0.458 4.105 3.960 -0.523 0.000 0.289 100 G C -1.643 173.573 174.900 0.526 0.000 1.295 100 G CA -0.451 44.992 45.100 0.573 0.000 0.869 100 G HN 1.617 nan 8.290 nan 0.000 0.522 101 c N -0.984 117.846 118.600 0.383 0.000 2.898 101 c HA 0.902 5.159 4.570 -0.523 0.000 0.304 101 c C -1.295 172.913 174.090 0.196 0.000 1.237 101 c CA -1.239 55.280 56.329 0.317 0.000 1.529 101 c CB 1.698 44.384 42.510 0.294 0.000 2.021 101 c HN 0.714 nan 8.230 nan 0.000 0.474 102 D N 1.077 121.517 120.400 0.067 0.000 2.362 102 D HA 0.665 4.991 4.640 -0.523 0.000 0.247 102 D C -0.176 176.049 176.300 -0.125 0.000 1.050 102 D CA -0.069 53.928 54.000 -0.004 0.000 0.839 102 D CB 2.095 42.910 40.800 0.026 0.000 1.283 102 D HN 0.895 nan 8.370 nan 0.000 0.477 103 V N -1.034 118.857 119.914 -0.038 0.000 3.001 103 V HA 0.979 4.786 4.120 -0.523 0.000 0.314 103 V C 0.573 176.685 176.094 0.030 0.000 1.099 103 V CA -0.767 61.529 62.300 -0.007 0.000 0.989 103 V CB 1.587 33.437 31.823 0.045 0.000 1.040 103 V HN 0.479 nan 8.190 nan 0.000 0.434 104 G N 0.935 109.776 108.800 0.068 0.000 2.508 104 G HA2 0.392 4.039 3.960 -0.523 0.000 0.278 104 G HA3 0.392 4.039 3.960 -0.523 0.000 0.278 104 G C 0.776 175.781 174.900 0.174 0.000 1.389 104 G CA 0.156 45.300 45.100 0.074 0.000 1.050 104 G HN 0.943 nan 8.290 nan 0.000 0.522 105 S N 0.254 116.030 115.700 0.127 0.000 2.419 105 S HA -0.113 4.043 4.470 -0.523 0.000 0.233 105 S C 1.661 176.386 174.600 0.208 0.000 1.016 105 S CA 1.617 59.917 58.200 0.167 0.000 0.974 105 S CB -0.180 63.061 63.200 0.068 0.000 0.786 105 S HN 0.735 nan 8.310 nan 0.000 0.492 106 D N -1.491 119.006 120.400 0.162 0.000 2.325 106 D HA -0.025 4.302 4.640 -0.523 0.000 0.225 106 D C -0.170 176.282 176.300 0.252 0.000 1.096 106 D CA -0.217 53.839 54.000 0.092 0.000 0.844 106 D CB -0.493 40.336 40.800 0.050 0.000 0.925 106 D HN 0.331 nan 8.370 nan 0.000 0.513 107 W N 0.968 122.300 121.300 0.052 0.000 3.207 107 W HA -0.263 4.089 4.660 -0.515 0.000 0.291 107 W C -0.168 176.381 176.519 0.050 0.000 1.105 107 W CA -0.455 56.924 57.345 0.056 0.000 0.612 107 W CB -2.360 27.113 29.460 0.022 0.000 2.140 107 W HN 0.110 nan 8.180 nan 0.000 1.420 108 R N 0.430 121.079 120.500 0.247 0.000 2.459 108 R HA 0.386 4.412 4.340 -0.523 0.000 0.281 108 R C 0.287 176.693 176.300 0.176 0.000 1.050 108 R CA -0.998 55.214 56.100 0.187 0.000 1.055 108 R CB 0.400 30.784 30.300 0.140 0.000 1.045 108 R HN -0.074 nan 8.270 nan 0.000 0.495 109 F N 2.467 122.448 119.950 0.053 0.000 2.590 109 F HA -0.110 4.105 4.527 -0.521 0.000 0.389 109 F C 0.415 176.235 175.800 0.032 0.000 1.049 109 F CA 0.103 58.124 58.000 0.036 0.000 1.199 109 F CB 0.445 39.454 39.000 0.016 0.000 1.058 109 F HN 0.355 nan 8.300 nan 0.000 0.556 110 L N 5.786 126.597 121.223 -0.686 0.000 2.356 110 L HA 0.357 4.383 4.340 -0.523 0.000 0.193 110 L C 0.424 176.737 176.870 -0.929 0.000 1.087 110 L CA 0.961 55.465 54.840 -0.561 0.000 0.817 110 L CB -0.440 41.456 42.059 -0.271 0.000 1.035 110 L HN 0.586 nan 8.230 nan 0.000 0.482 111 R N -1.996 117.817 120.500 -1.145 0.000 2.739 111 R HA 0.641 4.668 4.340 -0.523 0.000 0.271 111 R C -0.768 175.224 176.300 -0.513 0.000 1.010 111 R CA -0.488 55.166 56.100 -0.742 0.000 0.897 111 R CB 1.506 31.544 30.300 -0.438 0.000 1.236 111 R HN 0.112 nan 8.270 nan 0.000 0.466 112 G N 0.763 109.469 108.800 -0.158 0.000 2.481 112 G HA2 0.682 4.328 3.960 -0.523 0.000 0.315 112 G HA3 0.682 4.328 3.960 -0.523 0.000 0.315 112 G C -1.663 173.099 174.900 -0.231 0.000 1.231 112 G CA -0.367 44.788 45.100 0.092 0.000 0.968 112 G HN 0.343 nan 8.290 nan 0.000 0.482 113 Y N -0.957 119.505 120.300 0.270 0.000 2.553 113 Y HA 0.673 4.922 4.550 -0.500 0.000 0.347 113 Y C -0.309 175.840 175.900 0.415 0.000 1.019 113 Y CA -0.911 57.354 58.100 0.275 0.000 1.032 113 Y CB 2.948 41.540 38.460 0.220 0.000 1.284 113 Y HN 0.807 nan 8.280 nan 0.000 0.466 114 H N 1.462 120.801 119.070 0.449 0.000 3.267 114 H HA 0.380 4.625 4.556 -0.519 0.000 0.319 114 H C -1.771 173.875 175.328 0.531 0.000 1.191 114 H CA -0.519 55.817 56.048 0.482 0.000 1.562 114 H CB 0.782 30.787 29.762 0.406 0.000 2.076 114 H HN 0.680 nan 8.280 nan 0.000 0.429 115 Q N 3.636 123.564 119.800 0.213 0.000 2.418 115 Q HA 0.399 4.426 4.340 -0.523 0.000 0.282 115 Q C -1.697 174.442 176.000 0.233 0.000 1.044 115 Q CA -1.159 54.860 55.803 0.360 0.000 0.813 115 Q CB 2.516 31.466 28.738 0.353 0.000 1.428 115 Q HN 0.408 nan 8.270 nan 0.000 0.402 116 Y N -0.213 120.281 120.300 0.324 0.000 2.524 116 Y HA 0.806 5.048 4.550 -0.513 0.000 0.344 116 Y C -0.559 175.526 175.900 0.308 0.000 1.012 116 Y CA -0.558 57.726 58.100 0.307 0.000 1.068 116 Y CB 2.797 41.464 38.460 0.345 0.000 1.249 116 Y HN 0.890 nan 8.280 nan 0.000 0.468 117 A N 1.787 124.858 122.820 0.419 0.000 2.449 117 A HA 0.643 4.650 4.320 -0.523 0.000 0.302 117 A C -2.466 175.321 177.584 0.339 0.000 1.048 117 A CA -0.621 51.624 52.037 0.347 0.000 0.708 117 A CB 0.999 20.140 19.000 0.236 0.000 1.274 117 A HN 0.607 nan 8.150 nan 0.000 0.410 118 Y N 1.704 122.089 120.300 0.142 0.000 2.328 118 Y HA 0.411 4.647 4.550 -0.524 0.000 0.336 118 Y C -0.158 175.764 175.900 0.036 0.000 0.960 118 Y CA -0.970 57.153 58.100 0.038 0.000 1.134 118 Y CB 0.945 39.365 38.460 -0.066 0.000 1.166 118 Y HN 0.881 nan 8.280 nan 0.000 0.464 119 D N 4.746 124.943 120.400 -0.339 0.000 2.686 119 D HA -0.191 4.135 4.640 -0.523 0.000 0.235 119 D C 1.190 177.425 176.300 -0.107 0.000 1.160 119 D CA 1.849 55.679 54.000 -0.283 0.000 0.645 119 D CB -1.060 39.483 40.800 -0.429 0.000 1.039 119 D HN 1.212 nan 8.370 nan 0.000 0.423 120 G N -0.311 108.477 108.800 -0.020 0.000 2.179 120 G HA2 -0.358 3.288 3.960 -0.523 0.000 0.260 120 G HA3 -0.358 3.288 3.960 -0.523 0.000 0.260 120 G C 0.247 175.174 174.900 0.044 0.000 0.977 120 G CA 1.036 46.144 45.100 0.013 0.000 0.641 120 G HN 0.749 nan 8.290 nan 0.000 0.533 121 K N 0.209 120.651 120.400 0.070 0.000 2.328 121 K HA 0.654 4.660 4.320 -0.523 0.000 0.246 121 K C -0.869 175.838 176.600 0.179 0.000 0.955 121 K CA -1.142 55.207 56.287 0.103 0.000 0.817 121 K CB 1.835 34.382 32.500 0.078 0.000 1.208 121 K HN -0.103 nan 8.250 nan 0.000 0.432 122 D N 1.401 121.905 120.400 0.173 0.000 2.583 122 D HA -0.109 4.218 4.640 -0.523 0.000 0.232 122 D C -0.373 176.094 176.300 0.279 0.000 1.128 122 D CA 0.743 54.874 54.000 0.217 0.000 0.859 122 D CB 0.336 41.235 40.800 0.165 0.000 1.169 122 D HN 0.655 nan 8.370 nan 0.000 0.481 123 Y N 2.805 123.222 120.300 0.194 0.000 2.740 123 Y HA 0.357 4.592 4.550 -0.525 0.000 0.257 123 Y C 0.132 176.101 175.900 0.115 0.000 1.064 123 Y CA -0.030 58.169 58.100 0.166 0.000 1.351 123 Y CB 0.646 39.224 38.460 0.197 0.000 1.439 123 Y HN 0.406 nan 8.280 nan 0.000 0.488 124 I N 1.126 121.852 120.570 0.260 0.000 2.686 124 I HA 0.693 4.550 4.170 -0.523 0.000 0.295 124 I C -1.749 174.651 176.117 0.473 0.000 1.114 124 I CA -1.020 60.388 61.300 0.179 0.000 1.038 124 I CB 2.019 39.977 38.000 -0.070 0.000 1.238 124 I HN 0.201 nan 8.210 nan 0.000 0.420 125 A N 6.742 129.864 122.820 0.504 0.000 2.427 125 A HA 0.605 4.611 4.320 -0.523 0.000 0.298 125 A C -1.501 176.423 177.584 0.567 0.000 1.036 125 A CA -0.531 51.836 52.037 0.550 0.000 0.701 125 A CB 1.501 20.712 19.000 0.353 0.000 1.250 125 A HN 0.647 nan 8.150 nan 0.000 0.412 126 L N 2.136 123.643 121.223 0.475 0.000 2.455 126 L HA 0.246 4.273 4.340 -0.523 0.000 0.272 126 L C 0.553 177.411 176.870 -0.020 0.000 1.174 126 L CA 0.746 55.518 54.840 -0.113 0.000 0.869 126 L CB 0.059 41.991 42.059 -0.212 0.000 1.130 126 L HN 0.727 nan 8.230 nan 0.000 0.474 127 K N 3.224 123.554 120.400 -0.116 0.000 2.118 127 K HA 0.059 4.065 4.320 -0.523 0.000 0.240 127 K C 0.845 177.402 176.600 -0.072 0.000 1.035 127 K CA -0.205 56.056 56.287 -0.044 0.000 0.899 127 K CB 0.526 33.002 32.500 -0.039 0.000 1.085 127 K HN 0.694 nan 8.250 nan 0.000 0.498 128 E N 1.149 121.319 120.200 -0.050 0.000 2.153 128 E HA -0.226 3.810 4.350 -0.523 0.000 0.194 128 E C 1.000 177.570 176.600 -0.050 0.000 0.988 128 E CA 1.783 58.141 56.400 -0.070 0.000 0.811 128 E CB 0.061 29.730 29.700 -0.051 0.000 0.746 128 E HN 0.598 nan 8.360 nan 0.000 0.466 129 D N 0.310 120.682 120.400 -0.047 0.000 2.378 129 D HA -0.182 4.144 4.640 -0.523 0.000 0.222 129 D C 1.057 177.318 176.300 -0.066 0.000 0.980 129 D CA 0.467 54.443 54.000 -0.040 0.000 0.907 129 D CB -0.417 40.362 40.800 -0.036 0.000 0.899 129 D HN 0.410 nan 8.370 nan 0.000 0.527 130 L N -1.697 119.462 121.223 -0.107 0.000 4.001 130 L HA -0.300 3.726 4.340 -0.523 0.000 0.413 130 L C 1.247 178.001 176.870 -0.195 0.000 1.185 130 L CA 0.616 55.364 54.840 -0.153 0.000 0.963 130 L CB -1.519 40.492 42.059 -0.080 0.000 1.976 130 L HN 0.185 nan 8.230 nan 0.000 0.939 131 R N -1.262 119.121 120.500 -0.196 0.000 2.507 131 R HA 0.197 4.224 4.340 -0.523 0.000 0.230 131 R C 0.685 176.870 176.300 -0.193 0.000 0.897 131 R CA 0.766 56.774 56.100 -0.154 0.000 1.006 131 R CB 0.996 31.256 30.300 -0.067 0.000 1.341 131 R HN 0.452 nan 8.270 nan 0.000 0.604 132 S N -0.853 114.700 115.700 -0.244 0.000 2.638 132 S HA 0.567 4.723 4.470 -0.523 0.000 0.302 132 S C -1.137 173.285 174.600 -0.297 0.000 1.096 132 S CA -0.850 57.248 58.200 -0.170 0.000 0.953 132 S CB 1.439 64.620 63.200 -0.032 0.000 1.107 132 S HN 0.166 nan 8.310 nan 0.000 0.503 133 W N 0.276 121.622 121.300 0.075 0.000 2.666 133 W HA 0.520 4.864 4.660 -0.527 0.000 0.334 133 W C -0.480 176.063 176.519 0.039 0.000 1.051 133 W CA -0.589 56.810 57.345 0.090 0.000 1.224 133 W CB 2.051 31.565 29.460 0.091 0.000 1.405 133 W HN 0.525 nan 8.180 nan 0.000 0.513 134 T N 3.030 117.767 114.554 0.305 0.000 2.738 134 T HA 0.613 4.650 4.350 -0.523 0.000 0.298 134 T C -0.221 174.539 174.700 0.101 0.000 0.962 134 T CA -0.292 61.907 62.100 0.165 0.000 0.972 134 T CB 0.348 69.301 68.868 0.143 0.000 0.928 134 T HN 0.462 nan 8.240 nan 0.000 0.474 135 A N 2.187 125.006 122.820 -0.003 0.000 2.343 135 A HA 0.829 4.835 4.320 -0.523 0.000 0.316 135 A C 0.909 178.426 177.584 -0.112 0.000 1.104 135 A CA -0.637 51.316 52.037 -0.140 0.000 0.768 135 A CB 1.123 19.961 19.000 -0.270 0.000 1.213 135 A HN 0.842 nan 8.150 nan 0.000 0.456 136 A N 1.945 124.694 122.820 -0.118 0.000 1.887 136 A HA 0.339 4.345 4.320 -0.523 0.000 0.210 136 A C 0.869 178.410 177.584 -0.072 0.000 1.221 136 A CA 1.532 53.533 52.037 -0.059 0.000 0.635 136 A CB -0.320 18.674 19.000 -0.010 0.000 0.881 136 A HN 0.848 nan 8.150 nan 0.000 0.456 137 D N -2.114 118.226 120.400 -0.099 0.000 2.564 137 D HA 0.328 4.654 4.640 -0.523 0.000 0.273 137 D C 1.013 177.210 176.300 -0.172 0.000 1.192 137 D CA -0.622 53.330 54.000 -0.080 0.000 1.080 137 D CB 0.069 40.880 40.800 0.019 0.000 1.160 137 D HN -0.013 nan 8.370 nan 0.000 0.607 138 M N -0.175 119.328 119.600 -0.162 0.000 2.132 138 M HA 0.024 4.191 4.480 -0.523 0.000 0.263 138 M C 2.098 178.175 176.300 -0.371 0.000 1.065 138 M CA 1.465 56.632 55.300 -0.223 0.000 1.122 138 M CB -1.576 30.923 32.600 -0.169 0.000 1.365 138 M HN 0.652 nan 8.290 nan 0.000 0.411 139 A N 0.783 123.343 122.820 -0.433 0.000 1.859 139 A HA -0.130 3.876 4.320 -0.523 0.000 0.217 139 A C 2.472 179.659 177.584 -0.661 0.000 1.198 139 A CA 2.830 54.465 52.037 -0.670 0.000 0.629 139 A CB -1.258 17.342 19.000 -0.666 0.000 0.830 139 A HN 0.480 nan 8.150 nan 0.000 0.446 140 A N -1.158 121.262 122.820 -0.666 0.000 1.917 140 A HA -0.274 3.732 4.320 -0.523 0.000 0.219 140 A C 2.131 179.278 177.584 -0.728 0.000 1.182 140 A CA 1.933 53.349 52.037 -1.034 0.000 0.633 140 A CB -0.684 17.671 19.000 -1.074 0.000 0.819 140 A HN 0.690 nan 8.150 nan 0.000 0.448 141 Q N -1.135 118.321 119.800 -0.574 0.000 2.135 141 Q HA -0.139 3.888 4.340 -0.523 0.000 0.204 141 Q C 2.186 177.708 176.000 -0.797 0.000 0.981 141 Q CA 1.895 57.332 55.803 -0.610 0.000 0.856 141 Q CB -0.346 28.139 28.738 -0.421 0.000 0.902 141 Q HN 0.718 nan 8.270 nan 0.000 0.425 142 T N 0.102 114.296 114.554 -0.599 0.000 2.708 142 T HA -0.147 3.890 4.350 -0.523 0.000 0.266 142 T C 1.897 176.311 174.700 -0.477 0.000 1.037 142 T CA 1.722 63.547 62.100 -0.458 0.000 1.146 142 T CB -0.419 68.118 68.868 -0.551 0.000 0.865 142 T HN 0.334 nan 8.240 nan 0.000 0.435 143 T N 1.635 115.823 114.554 -0.609 0.000 2.720 143 T HA -0.116 3.920 4.350 -0.523 0.000 0.268 143 T C 1.956 176.076 174.700 -0.967 0.000 1.037 143 T CA 1.394 63.040 62.100 -0.756 0.000 1.144 143 T CB -0.223 68.152 68.868 -0.822 0.000 0.864 143 T HN 0.422 nan 8.240 nan 0.000 0.444 144 K N 0.005 119.890 120.400 -0.858 0.000 2.103 144 K HA -0.210 3.796 4.320 -0.523 0.000 0.207 144 K C 2.178 178.530 176.600 -0.415 0.000 1.048 144 K CA 1.412 57.272 56.287 -0.711 0.000 0.930 144 K CB -0.110 32.062 32.500 -0.548 0.000 0.716 144 K HN 0.430 nan 8.250 nan 0.000 0.444 145 H N 0.817 119.726 119.070 -0.268 0.000 2.326 145 H HA -0.046 4.197 4.556 -0.522 0.000 0.301 145 H C 1.947 177.205 175.328 -0.116 0.000 1.081 145 H CA 1.301 57.255 56.048 -0.156 0.000 1.334 145 H CB -0.131 29.546 29.762 -0.142 0.000 1.385 145 H HN 0.228 nan 8.280 nan 0.000 0.504 146 K N -0.103 120.277 120.400 -0.033 0.000 2.059 146 K HA -0.206 3.801 4.320 -0.523 0.000 0.212 146 K C 2.088 178.786 176.600 0.164 0.000 1.050 146 K CA 1.652 57.961 56.287 0.036 0.000 0.927 146 K CB -0.140 32.363 32.500 0.005 0.000 0.714 146 K HN 0.278 nan 8.250 nan 0.000 0.447 147 W N 1.403 122.578 121.300 -0.209 0.000 2.518 147 W HA -0.006 4.338 4.660 -0.526 0.000 0.273 147 W C 1.704 178.161 176.519 -0.103 0.000 1.247 147 W CA 0.362 57.567 57.345 -0.232 0.000 1.288 147 W CB -0.482 28.634 29.460 -0.574 0.000 1.107 147 W HN 0.217 nan 8.180 nan 0.000 0.586 148 E N -0.110 120.162 120.200 0.119 0.000 2.107 148 E HA -0.090 3.947 4.350 -0.523 0.000 0.191 148 E C 2.299 178.797 176.600 -0.171 0.000 0.982 148 E CA 1.335 57.764 56.400 0.049 0.000 0.809 148 E CB -0.254 29.497 29.700 0.085 0.000 0.756 148 E HN 0.107 nan 8.360 nan 0.000 0.459 149 A N 0.973 123.750 122.820 -0.071 0.000 1.970 149 A HA 0.122 4.128 4.320 -0.523 0.000 0.216 149 A C 2.162 179.745 177.584 -0.002 0.000 1.170 149 A CA 1.140 53.131 52.037 -0.076 0.000 0.645 149 A CB -0.078 18.926 19.000 0.006 0.000 0.816 149 A HN 0.234 nan 8.150 nan 0.000 0.447 150 A N -1.709 121.138 122.820 0.046 0.000 2.275 150 A HA 0.239 4.246 4.320 -0.523 0.000 0.212 150 A C 0.544 178.234 177.584 0.177 0.000 1.201 150 A CA 0.185 52.289 52.037 0.113 0.000 0.843 150 A CB -0.658 18.383 19.000 0.069 0.000 0.873 150 A HN 0.580 nan 8.150 nan 0.000 0.492 151 H N -1.296 117.824 119.070 0.084 0.000 2.626 151 H HA -0.143 4.099 4.556 -0.523 0.000 0.317 151 H C 1.193 176.563 175.328 0.069 0.000 1.140 151 H CA 0.506 56.608 56.048 0.090 0.000 1.134 151 H CB -1.874 27.918 29.762 0.050 0.000 1.486 151 H HN 0.308 nan 8.280 nan 0.000 0.417 152 V N 0.031 120.028 119.914 0.138 0.000 2.343 152 V HA -0.301 3.506 4.120 -0.523 0.000 0.247 152 V C 2.664 178.832 176.094 0.123 0.000 1.051 152 V CA 2.140 64.454 62.300 0.023 0.000 1.036 152 V CB -0.637 31.046 31.823 -0.233 0.000 0.654 152 V HN 0.727 nan 8.190 nan 0.000 0.451 153 A N -0.139 122.867 122.820 0.310 0.000 1.940 153 A HA -0.270 3.737 4.320 -0.523 0.000 0.219 153 A C 2.123 179.712 177.584 0.009 0.000 1.176 153 A CA 2.121 54.218 52.037 0.100 0.000 0.631 153 A CB -0.474 18.505 19.000 -0.034 0.000 0.814 153 A HN 0.583 nan 8.150 nan 0.000 0.446 154 E N -0.112 120.125 120.200 0.062 0.000 2.072 154 E HA -0.178 3.859 4.350 -0.523 0.000 0.191 154 E C 2.286 178.886 176.600 -0.000 0.000 0.985 154 E CA 1.591 58.010 56.400 0.031 0.000 0.801 154 E CB -0.223 29.517 29.700 0.068 0.000 0.750 154 E HN 0.779 nan 8.360 nan 0.000 0.452 155 Q N -0.034 119.763 119.800 -0.005 0.000 2.123 155 Q HA -0.053 3.973 4.340 -0.523 0.000 0.199 155 Q C 2.270 178.246 176.000 -0.040 0.000 0.966 155 Q CA 0.824 56.609 55.803 -0.031 0.000 0.845 155 Q CB -0.077 28.627 28.738 -0.057 0.000 0.907 155 Q HN 0.275 nan 8.270 nan 0.000 0.439 156 L N 0.428 121.604 121.223 -0.078 0.000 2.046 156 L HA -0.186 3.840 4.340 -0.523 0.000 0.208 156 L C 2.701 179.580 176.870 0.015 0.000 1.077 156 L CA 1.176 55.963 54.840 -0.088 0.000 0.747 156 L CB -0.329 41.607 42.059 -0.206 0.000 0.896 156 L HN 0.187 nan 8.230 nan 0.000 0.432 157 R N 0.162 120.647 120.500 -0.026 0.000 2.096 157 R HA -0.189 3.838 4.340 -0.523 0.000 0.235 157 R C 2.316 178.587 176.300 -0.047 0.000 1.127 157 R CA 1.384 57.458 56.100 -0.042 0.000 0.968 157 R CB -0.224 30.032 30.300 -0.072 0.000 0.861 157 R HN 0.346 nan 8.270 nan 0.000 0.440 158 A N 0.295 123.104 122.820 -0.018 0.000 1.865 158 A HA -0.255 3.752 4.320 -0.523 0.000 0.217 158 A C 2.054 179.651 177.584 0.022 0.000 1.191 158 A CA 1.581 53.610 52.037 -0.013 0.000 0.623 158 A CB -1.035 17.968 19.000 0.006 0.000 0.826 158 A HN 0.663 nan 8.150 nan 0.000 0.444 159 Y N 0.412 120.687 120.300 -0.041 0.000 2.181 159 Y HA -0.137 4.096 4.550 -0.528 0.000 0.288 159 Y C 1.913 177.841 175.900 0.047 0.000 1.146 159 Y CA 1.866 59.966 58.100 -0.001 0.000 1.164 159 Y CB -0.291 38.147 38.460 -0.037 0.000 0.982 159 Y HN 0.201 nan 8.280 nan 0.000 0.515 160 L N 0.043 121.262 121.223 -0.006 0.000 2.093 160 L HA -0.171 3.855 4.340 -0.523 0.000 0.208 160 L C 2.133 178.960 176.870 -0.073 0.000 1.085 160 L CA 1.779 56.616 54.840 -0.005 0.000 0.755 160 L CB -0.412 41.761 42.059 0.190 0.000 0.904 160 L HN 0.288 nan 8.230 nan 0.000 0.435 161 E N -0.794 119.254 120.200 -0.253 0.000 2.400 161 E HA 0.012 4.048 4.350 -0.523 0.000 0.195 161 E C 1.624 178.096 176.600 -0.213 0.000 1.012 161 E CA 0.429 56.549 56.400 -0.467 0.000 0.875 161 E CB 0.288 29.610 29.700 -0.630 0.000 0.859 161 E HN 0.503 nan 8.360 nan 0.000 0.498 162 G N 0.488 109.200 108.800 -0.147 0.000 2.766 162 G HA2 -0.139 3.508 3.960 -0.523 0.000 0.206 162 G HA3 -0.139 3.508 3.960 -0.523 0.000 0.206 162 G C 1.334 176.206 174.900 -0.046 0.000 2.072 162 G CA 0.609 45.664 45.100 -0.074 0.000 0.798 162 G HN 0.183 nan 8.290 nan 0.000 0.703 163 T N -0.645 113.900 114.554 -0.014 0.000 2.759 163 T HA -0.230 3.807 4.350 -0.523 0.000 0.269 163 T C 2.347 177.074 174.700 0.045 0.000 1.042 163 T CA 2.374 64.550 62.100 0.127 0.000 1.140 163 T CB -0.856 68.150 68.868 0.231 0.000 0.864 163 T HN 0.350 nan 8.240 nan 0.000 0.455 164 c N 0.409 118.782 118.600 -0.377 0.000 2.436 164 c HA 0.000 4.257 4.570 -0.523 0.000 0.277 164 c C 2.741 176.836 174.090 0.008 0.000 1.241 164 c CA 1.003 57.170 56.329 -0.271 0.000 1.721 164 c CB -1.343 40.870 42.510 -0.496 0.000 2.043 164 c HN 0.501 nan 8.230 nan 0.000 0.472 165 V N 0.953 120.873 119.914 0.010 0.000 2.295 165 V HA -0.216 3.591 4.120 -0.523 0.000 0.246 165 V C 2.542 178.624 176.094 -0.019 0.000 1.049 165 V CA 2.450 64.779 62.300 0.048 0.000 1.024 165 V CB -0.956 30.935 31.823 0.114 0.000 0.648 165 V HN 0.687 nan 8.190 nan 0.000 0.447 166 E N -1.084 119.102 120.200 -0.024 0.000 2.085 166 E HA -0.286 3.750 4.350 -0.523 0.000 0.194 166 E C 1.993 178.416 176.600 -0.296 0.000 0.994 166 E CA 2.133 58.458 56.400 -0.124 0.000 0.801 166 E CB -0.189 29.462 29.700 -0.083 0.000 0.743 166 E HN 0.730 nan 8.360 nan 0.000 0.453 167 W N 0.115 121.288 121.300 -0.211 0.000 2.737 167 W HA 0.040 4.385 4.660 -0.526 0.000 0.262 167 W C 2.006 178.101 176.519 -0.707 0.000 1.282 167 W CA -0.062 57.020 57.345 -0.438 0.000 1.386 167 W CB -0.141 29.136 29.460 -0.306 0.000 1.099 167 W HN 0.209 nan 8.180 nan 0.000 0.621 168 L N 1.261 122.374 121.223 -0.183 0.000 2.046 168 L HA -0.117 3.909 4.340 -0.523 0.000 0.208 168 L C 2.239 178.878 176.870 -0.385 0.000 1.077 168 L CA 1.916 56.641 54.840 -0.191 0.000 0.747 168 L CB -0.841 41.168 42.059 -0.083 0.000 0.896 168 L HN -0.079 nan 8.230 nan 0.000 0.432 169 R N -0.588 119.681 120.500 -0.384 0.000 2.091 169 R HA -0.202 3.824 4.340 -0.523 0.000 0.238 169 R C 2.441 178.522 176.300 -0.366 0.000 1.136 169 R CA 1.756 57.591 56.100 -0.441 0.000 0.959 169 R CB -0.538 29.679 30.300 -0.139 0.000 0.856 169 R HN 0.418 nan 8.270 nan 0.000 0.437 170 R N 0.218 120.474 120.500 -0.406 0.000 2.081 170 R HA -0.184 3.842 4.340 -0.523 0.000 0.235 170 R C 1.812 177.983 176.300 -0.215 0.000 1.131 170 R CA 1.597 57.477 56.100 -0.367 0.000 0.960 170 R CB -0.257 29.675 30.300 -0.612 0.000 0.856 170 R HN 0.186 nan 8.270 nan 0.000 0.436 171 Y N 0.954 121.126 120.300 -0.214 0.000 2.181 171 Y HA -0.147 4.091 4.550 -0.521 0.000 0.288 171 Y C 2.185 177.707 175.900 -0.629 0.000 1.146 171 Y CA 0.834 58.723 58.100 -0.351 0.000 1.164 171 Y CB -0.742 37.499 38.460 -0.364 0.000 0.982 171 Y HN 0.042 nan 8.280 nan 0.000 0.515 172 L N -0.140 120.818 121.223 -0.442 0.000 2.042 172 L HA -0.251 3.775 4.340 -0.523 0.000 0.210 172 L C 2.289 178.987 176.870 -0.285 0.000 1.076 172 L CA 1.687 56.203 54.840 -0.539 0.000 0.749 172 L CB -0.545 40.948 42.059 -0.943 0.000 0.893 172 L HN 0.252 nan 8.230 nan 0.000 0.432 173 E N 0.122 120.238 120.200 -0.141 0.000 2.017 173 E HA -0.209 3.827 4.350 -0.523 0.000 0.193 173 E C 1.916 178.475 176.600 -0.068 0.000 0.997 173 E CA 1.608 58.002 56.400 -0.009 0.000 0.804 173 E CB -0.261 29.454 29.700 0.026 0.000 0.757 173 E HN 0.555 nan 8.360 nan 0.000 0.448 174 N N 0.019 118.674 118.700 -0.076 0.000 2.149 174 N HA -0.109 4.317 4.740 -0.523 0.000 0.188 174 N C 1.347 176.819 175.510 -0.063 0.000 1.019 174 N CA 0.834 53.881 53.050 -0.005 0.000 0.857 174 N CB -0.048 38.514 38.487 0.126 0.000 0.997 174 N HN 0.084 nan 8.380 nan 0.000 0.426 175 G N 0.800 109.373 108.800 -0.379 0.000 3.814 175 G HA2 0.032 3.678 3.960 -0.523 0.000 0.293 175 G HA3 0.032 3.678 3.960 -0.523 0.000 0.293 175 G C 0.849 175.495 174.900 -0.424 0.000 1.243 175 G CA -0.425 44.289 45.100 -0.645 0.000 1.053 175 G HN 0.146 nan 8.290 nan 0.000 0.562 176 K N 0.638 120.917 120.400 -0.202 0.000 2.044 176 K HA -0.177 3.829 4.320 -0.523 0.000 0.210 176 K C 1.952 178.510 176.600 -0.069 0.000 1.049 176 K CA 1.682 57.907 56.287 -0.103 0.000 0.927 176 K CB -0.092 32.392 32.500 -0.026 0.000 0.713 176 K HN 0.393 nan 8.250 nan 0.000 0.443 177 E N -0.816 119.355 120.200 -0.048 0.000 2.204 177 E HA -0.152 3.884 4.350 -0.523 0.000 0.195 177 E C 1.050 177.631 176.600 -0.031 0.000 0.990 177 E CA 1.480 57.871 56.400 -0.016 0.000 0.821 177 E CB 0.197 29.901 29.700 0.006 0.000 0.750 177 E HN 0.359 nan 8.360 nan 0.000 0.477 178 T N -0.118 114.388 114.554 -0.079 0.000 3.045 178 T HA 0.142 4.178 4.350 -0.523 0.000 0.239 178 T C 1.696 176.307 174.700 -0.149 0.000 1.008 178 T CA 0.024 62.060 62.100 -0.107 0.000 1.143 178 T CB 0.130 68.983 68.868 -0.026 0.000 0.894 178 T HN 0.074 nan 8.240 nan 0.000 0.451 179 L N 0.931 122.037 121.223 -0.195 0.000 2.313 179 L HA 0.133 4.159 4.340 -0.523 0.000 0.214 179 L C 2.039 178.937 176.870 0.048 0.000 1.119 179 L CA 1.052 55.824 54.840 -0.114 0.000 0.809 179 L CB -0.250 41.580 42.059 -0.382 0.000 0.933 179 L HN 0.240 nan 8.230 nan 0.000 0.449 180 Q N 0.267 120.085 119.800 0.029 0.000 2.220 180 Q HA 0.095 4.121 4.340 -0.523 0.000 0.205 180 Q C 0.277 176.382 176.000 0.175 0.000 0.865 180 Q CA -0.251 55.637 55.803 0.143 0.000 0.960 180 Q CB 0.500 29.312 28.738 0.122 0.000 1.097 180 Q HN 0.440 nan 8.270 nan 0.000 0.493 181 R N -0.063 120.535 120.500 0.162 0.000 2.560 181 R HA 0.382 4.408 4.340 -0.523 0.000 0.270 181 R C -0.768 175.704 176.300 0.287 0.000 1.074 181 R CA -0.019 56.182 56.100 0.168 0.000 1.140 181 R CB 0.837 31.191 30.300 0.089 0.000 1.073 181 R HN -0.303 nan 8.270 nan 0.000 0.527 182 T N 2.099 116.802 114.554 0.249 0.000 2.963 182 T HA 0.157 4.194 4.350 -0.523 0.000 0.328 182 T C -1.547 173.318 174.700 0.275 0.000 1.048 182 T CA -0.733 61.549 62.100 0.304 0.000 1.033 182 T CB 0.966 69.975 68.868 0.233 0.000 1.010 182 T HN 0.507 nan 8.240 nan 0.000 0.469 183 D N 3.137 123.739 120.400 0.336 0.000 2.411 183 D HA 0.443 4.770 4.640 -0.523 0.000 0.225 183 D C 0.478 176.900 176.300 0.203 0.000 1.156 183 D CA -0.233 53.914 54.000 0.246 0.000 0.874 183 D CB 0.974 41.917 40.800 0.239 0.000 1.034 183 D HN 0.664 nan 8.370 nan 0.000 0.502 184 A N 4.112 127.017 122.820 0.142 0.000 2.531 184 A HA 0.287 4.293 4.320 -0.523 0.000 0.236 184 A C -2.077 175.515 177.584 0.014 0.000 1.062 184 A CA -0.792 51.274 52.037 0.047 0.000 0.760 184 A CB -0.177 18.869 19.000 0.077 0.000 0.995 184 A HN 0.272 nan 8.150 nan 0.000 0.501 185 P HA 0.152 nan 4.420 nan 0.000 0.266 185 P C -0.656 176.698 177.300 0.091 0.000 1.195 185 P CA 0.116 63.237 63.100 0.036 0.000 0.768 185 P CB 0.346 31.936 31.700 -0.184 0.000 0.838 186 K N 1.795 122.293 120.400 0.165 0.000 2.248 186 K HA 0.426 4.433 4.320 -0.523 0.000 0.281 186 K C 0.101 176.824 176.600 0.205 0.000 1.054 186 K CA -0.102 56.276 56.287 0.152 0.000 0.903 186 K CB 0.042 32.629 32.500 0.144 0.000 1.077 186 K HN 0.457 nan 8.250 nan 0.000 0.474 187 T N 1.051 115.710 114.554 0.174 0.000 2.856 187 T HA 0.644 4.680 4.350 -0.523 0.000 0.283 187 T C -0.469 174.390 174.700 0.265 0.000 1.008 187 T CA -0.837 61.380 62.100 0.195 0.000 0.997 187 T CB 1.187 70.109 68.868 0.091 0.000 0.992 187 T HN 0.729 nan 8.240 nan 0.000 0.454 188 H N 1.434 120.625 119.070 0.202 0.000 2.960 188 H HA 0.637 4.879 4.556 -0.523 0.000 0.323 188 H C -1.973 173.551 175.328 0.326 0.000 1.326 188 H CA -1.348 54.816 56.048 0.193 0.000 1.124 188 H CB 1.806 31.636 29.762 0.114 0.000 1.853 188 H HN 0.728 nan 8.280 nan 0.000 0.536 189 M N 2.052 121.871 119.600 0.366 0.000 2.395 189 M HA 0.350 4.516 4.480 -0.523 0.000 0.307 189 M C -0.996 175.637 176.300 0.556 0.000 1.091 189 M CA -0.528 55.036 55.300 0.439 0.000 0.919 189 M CB 2.290 35.232 32.600 0.570 0.000 1.662 189 M HN 0.893 nan 8.290 nan 0.000 0.440 190 T N -0.629 114.152 114.554 0.377 0.000 2.912 190 T HA 0.514 4.550 4.350 -0.523 0.000 0.288 190 T C -1.023 173.552 174.700 -0.208 0.000 1.030 190 T CA -0.642 61.568 62.100 0.183 0.000 1.020 190 T CB 1.567 70.558 68.868 0.207 0.000 1.056 190 T HN 0.732 nan 8.240 nan 0.000 0.480 191 H N 1.567 120.251 119.070 -0.644 0.000 2.823 191 H HA 0.341 4.583 4.556 -0.523 0.000 0.332 191 H C -1.348 173.537 175.328 -0.739 0.000 0.980 191 H CA -0.458 55.075 56.048 -0.858 0.000 1.286 191 H CB 0.858 29.735 29.762 -1.475 0.000 1.541 191 H HN 0.730 nan 8.280 nan 0.000 0.521 192 H N 2.609 121.461 119.070 -0.364 0.000 2.679 192 H HA 0.363 4.605 4.556 -0.524 0.000 0.360 192 H C -0.538 174.634 175.328 -0.259 0.000 1.105 192 H CA -0.556 55.381 56.048 -0.185 0.000 1.196 192 H CB 2.024 31.702 29.762 -0.140 0.000 1.636 192 H HN 0.696 nan 8.280 nan 0.000 0.531 193 A N 3.211 126.028 122.820 -0.004 0.000 2.350 193 A HA 0.263 4.269 4.320 -0.523 0.000 0.293 193 A C 1.148 178.672 177.584 -0.100 0.000 1.231 193 A CA -0.387 51.603 52.037 -0.078 0.000 0.883 193 A CB 0.047 19.034 19.000 -0.023 0.000 1.133 193 A HN 0.557 nan 8.150 nan 0.000 0.533 194 V N 2.645 122.464 119.914 -0.158 0.000 2.453 194 V HA -0.073 3.733 4.120 -0.523 0.000 0.247 194 V C 1.498 177.488 176.094 -0.173 0.000 1.048 194 V CA 2.249 64.459 62.300 -0.150 0.000 1.049 194 V CB -0.773 30.955 31.823 -0.159 0.000 0.672 194 V HN 1.067 nan 8.190 nan 0.000 0.457 195 S N -0.131 115.409 115.700 -0.265 0.000 3.121 195 S HA 0.267 4.423 4.470 -0.523 0.000 0.324 195 S C 0.144 174.573 174.600 -0.286 0.000 1.192 195 S CA 0.098 58.102 58.200 -0.327 0.000 0.937 195 S CB 1.151 63.953 63.200 -0.664 0.000 1.336 195 S HN 0.327 nan 8.310 nan 0.000 0.664 196 D N -0.602 119.638 120.400 -0.266 0.000 2.360 196 D HA 0.097 4.423 4.640 -0.523 0.000 0.210 196 D C 1.191 177.460 176.300 -0.053 0.000 1.047 196 D CA 0.298 54.241 54.000 -0.095 0.000 0.854 196 D CB -0.347 40.458 40.800 0.008 0.000 0.936 196 D HN 0.722 nan 8.370 nan 0.000 0.514 197 H N -1.063 117.998 119.070 -0.015 0.000 2.874 197 H HA 0.411 4.653 4.556 -0.523 0.000 0.264 197 H C -0.181 175.128 175.328 -0.031 0.000 1.007 197 H CA -0.184 55.855 56.048 -0.016 0.000 1.207 197 H CB 0.622 30.375 29.762 -0.014 0.000 1.487 197 H HN 0.096 nan 8.280 nan 0.000 0.505 198 E N 0.498 120.543 120.200 -0.259 0.000 2.390 198 E HA 0.717 4.753 4.350 -0.523 0.000 0.277 198 E C -1.456 175.005 176.600 -0.232 0.000 0.939 198 E CA -1.021 55.270 56.400 -0.182 0.000 0.769 198 E CB 3.032 32.653 29.700 -0.132 0.000 1.251 198 E HN 0.338 nan 8.360 nan 0.000 0.450 199 A N 1.056 123.713 122.820 -0.273 0.000 2.515 199 A HA 0.626 4.632 4.320 -0.523 0.000 0.298 199 A C -0.800 176.486 177.584 -0.497 0.000 1.059 199 A CA -0.651 51.143 52.037 -0.404 0.000 0.698 199 A CB 1.822 20.488 19.000 -0.556 0.000 1.289 199 A HN 0.409 nan 8.150 nan 0.000 0.404 200 T N 1.930 116.202 114.554 -0.470 0.000 2.780 200 T HA 0.449 4.486 4.350 -0.523 0.000 0.294 200 T C -0.610 173.747 174.700 -0.572 0.000 0.949 200 T CA 0.240 62.082 62.100 -0.431 0.000 1.074 200 T CB 0.264 68.974 68.868 -0.263 0.000 0.910 200 T HN 0.422 nan 8.240 nan 0.000 0.501 201 L N 4.364 125.245 121.223 -0.571 0.000 2.298 201 L HA 0.518 4.544 4.340 -0.523 0.000 0.284 201 L C 0.004 176.747 176.870 -0.212 0.000 1.013 201 L CA -0.338 54.201 54.840 -0.500 0.000 0.824 201 L CB 0.977 42.625 42.059 -0.685 0.000 1.221 201 L HN 0.503 nan 8.230 nan 0.000 0.418 202 R N 4.041 124.536 120.500 -0.009 0.000 2.437 202 R HA 0.503 4.529 4.340 -0.523 0.000 0.310 202 R C -1.409 175.029 176.300 0.231 0.000 0.955 202 R CA -0.484 55.664 56.100 0.081 0.000 0.851 202 R CB 1.309 31.476 30.300 -0.222 0.000 1.161 202 R HN 0.715 nan 8.270 nan 0.000 0.446 203 c N 6.446 125.214 118.600 0.281 0.000 2.273 203 c HA 0.540 4.796 4.570 -0.523 0.000 0.328 203 c C -0.980 173.090 174.090 -0.033 0.000 1.275 203 c CA -0.629 55.760 56.329 0.099 0.000 1.704 203 c CB -0.513 41.877 42.510 -0.201 0.000 2.326 203 c HN 0.881 nan 8.230 nan 0.000 0.517 204 W N 4.321 125.567 121.300 -0.090 0.000 2.469 204 W HA 0.611 4.956 4.660 -0.526 0.000 0.320 204 W C -0.004 176.535 176.519 0.034 0.000 1.086 204 W CA -0.359 56.960 57.345 -0.043 0.000 1.211 204 W CB 1.446 30.689 29.460 -0.361 0.000 1.298 204 W HN 0.909 nan 8.180 nan 0.000 0.525 205 A N 4.777 127.821 122.820 0.375 0.000 2.319 205 A HA 0.871 4.877 4.320 -0.523 0.000 0.310 205 A C -1.391 176.547 177.584 0.590 0.000 1.152 205 A CA -0.579 51.655 52.037 0.327 0.000 0.783 205 A CB 0.542 19.573 19.000 0.051 0.000 1.184 205 A HN 0.690 nan 8.150 nan 0.000 0.474 206 L N 1.444 122.981 121.223 0.523 0.000 2.388 206 L HA 0.601 4.628 4.340 -0.523 0.000 0.264 206 L C 0.863 177.934 176.870 0.336 0.000 0.998 206 L CA -0.707 54.396 54.840 0.438 0.000 0.817 206 L CB 2.090 44.349 42.059 0.334 0.000 1.338 206 L HN 0.942 nan 8.230 nan 0.000 0.414 207 S N 1.637 117.429 115.700 0.154 0.000 3.698 207 S HA -0.203 3.953 4.470 -0.523 0.000 0.338 207 S C -0.307 174.375 174.600 0.138 0.000 1.089 207 S CA 0.813 59.060 58.200 0.077 0.000 0.991 207 S CB -1.236 62.018 63.200 0.090 0.000 0.909 207 S HN 0.518 nan 8.310 nan 0.000 0.485 208 F N -0.357 119.674 119.950 0.136 0.000 2.483 208 F HA 0.854 5.068 4.527 -0.522 0.000 0.329 208 F C -0.564 175.446 175.800 0.349 0.000 1.064 208 F CA -1.367 56.683 58.000 0.085 0.000 0.986 208 F CB 0.669 39.533 39.000 -0.227 0.000 1.218 208 F HN 0.148 nan 8.300 nan 0.000 0.484 209 Y N 2.100 122.664 120.300 0.440 0.000 2.480 209 Y HA 0.499 4.730 4.550 -0.532 0.000 0.329 209 Y C -2.917 173.306 175.900 0.539 0.000 1.127 209 Y CA -2.300 56.088 58.100 0.481 0.000 1.037 209 Y CB 2.271 40.921 38.460 0.316 0.000 1.320 209 Y HN 0.477 nan 8.280 nan 0.000 0.446 210 P HA 0.272 nan 4.420 nan 0.000 0.302 210 P C -0.110 177.166 177.300 -0.040 0.000 1.301 210 P CA 0.559 63.237 63.100 -0.704 0.000 0.745 210 P CB 0.659 31.991 31.700 -0.613 0.000 1.331 211 A N -1.373 121.199 122.820 -0.413 0.000 1.929 211 A HA -0.071 3.935 4.320 -0.523 0.000 0.216 211 A C 1.081 178.654 177.584 -0.018 0.000 1.176 211 A CA 0.984 52.720 52.037 -0.502 0.000 0.628 211 A CB -1.229 17.035 19.000 -1.228 0.000 0.816 211 A HN 0.549 nan 8.150 nan 0.000 0.444 212 E N 0.029 120.150 120.200 -0.131 0.000 2.480 212 E HA 0.349 4.385 4.350 -0.523 0.000 0.258 212 E C -0.548 176.008 176.600 -0.073 0.000 0.984 212 E CA 0.510 56.840 56.400 -0.116 0.000 0.930 212 E CB -0.020 29.576 29.700 -0.174 0.000 0.936 212 E HN 0.416 nan 8.360 nan 0.000 0.466 213 I N 2.761 123.296 120.570 -0.059 0.000 2.984 213 I HA 0.343 4.199 4.170 -0.523 0.000 0.303 213 I C -1.288 174.771 176.117 -0.097 0.000 1.381 213 I CA -0.474 60.772 61.300 -0.090 0.000 0.988 213 I CB 2.343 40.197 38.000 -0.244 0.000 1.307 213 I HN 0.410 nan 8.210 nan 0.000 0.460 214 T N 6.181 120.676 114.554 -0.099 0.000 2.812 214 T HA 0.602 4.638 4.350 -0.523 0.000 0.282 214 T C -1.173 173.475 174.700 -0.086 0.000 0.990 214 T CA -0.299 61.753 62.100 -0.080 0.000 0.960 214 T CB 1.344 70.173 68.868 -0.064 0.000 0.948 214 T HN 0.305 nan 8.240 nan 0.000 0.438 215 L N 3.518 124.692 121.223 -0.081 0.000 2.406 215 L HA 0.642 4.669 4.340 -0.523 0.000 0.270 215 L C -0.592 176.233 176.870 -0.075 0.000 0.982 215 L CA 0.100 54.881 54.840 -0.099 0.000 0.843 215 L CB 1.787 43.783 42.059 -0.105 0.000 1.225 215 L HN 0.640 nan 8.230 nan 0.000 0.412 216 T N 2.968 117.472 114.554 -0.083 0.000 2.900 216 T HA 0.485 4.521 4.350 -0.523 0.000 0.295 216 T C -1.469 173.221 174.700 -0.017 0.000 1.044 216 T CA -0.237 61.862 62.100 -0.001 0.000 0.995 216 T CB 1.055 69.941 68.868 0.030 0.000 1.072 216 T HN 0.423 nan 8.240 nan 0.000 0.473 217 W N 1.920 123.305 121.300 0.141 0.000 2.551 217 W HA 0.610 4.956 4.660 -0.523 0.000 0.330 217 W C 0.219 176.853 176.519 0.192 0.000 1.063 217 W CA -0.535 56.925 57.345 0.191 0.000 1.222 217 W CB 1.311 30.879 29.460 0.180 0.000 1.349 217 W HN 0.404 nan 8.180 nan 0.000 0.536 218 Q N 2.198 122.336 119.800 0.563 0.000 2.397 218 Q HA 0.455 4.481 4.340 -0.523 0.000 0.275 218 Q C -0.908 175.194 176.000 0.169 0.000 1.090 218 Q CA -1.306 54.684 55.803 0.311 0.000 0.809 218 Q CB 3.046 31.941 28.738 0.262 0.000 1.362 218 Q HN 0.372 nan 8.270 nan 0.000 0.431 219 R N 1.949 122.410 120.500 -0.064 0.000 2.337 219 R HA 0.158 4.184 4.340 -0.523 0.000 0.319 219 R C -1.043 175.155 176.300 -0.169 0.000 0.954 219 R CA -0.131 55.748 56.100 -0.368 0.000 0.840 219 R CB 0.501 30.440 30.300 -0.602 0.000 1.164 219 R HN 0.646 nan 8.270 nan 0.000 0.472 220 D N 3.669 124.002 120.400 -0.111 0.000 2.751 220 D HA -0.194 4.132 4.640 -0.523 0.000 0.233 220 D C 0.761 177.057 176.300 -0.006 0.000 1.149 220 D CA 1.990 55.967 54.000 -0.039 0.000 0.682 220 D CB -1.007 39.763 40.800 -0.051 0.000 1.068 220 D HN 1.069 nan 8.370 nan 0.000 0.429 221 G N -0.404 108.411 108.800 0.025 0.000 2.195 221 G HA2 -0.312 3.334 3.960 -0.523 0.000 0.246 221 G HA3 -0.312 3.334 3.960 -0.523 0.000 0.246 221 G C 0.072 174.973 174.900 0.002 0.000 0.984 221 G CA 0.581 45.697 45.100 0.027 0.000 0.633 221 G HN 0.719 nan 8.290 nan 0.000 0.525 222 E N 0.620 120.819 120.200 -0.001 0.000 2.204 222 E HA 0.591 4.627 4.350 -0.523 0.000 0.276 222 E C 0.062 176.674 176.600 0.020 0.000 0.974 222 E CA -0.156 56.242 56.400 -0.003 0.000 0.815 222 E CB 0.988 30.681 29.700 -0.010 0.000 1.119 222 E HN 0.504 nan 8.360 nan 0.000 0.393 223 D N 2.699 123.109 120.400 0.018 0.000 2.443 223 D HA 0.014 4.340 4.640 -0.523 0.000 0.239 223 D C 0.196 176.536 176.300 0.068 0.000 1.136 223 D CA -0.188 53.838 54.000 0.043 0.000 0.879 223 D CB 0.401 nan 40.800 nan 0.000 1.195 223 D HN 0.480 nan 8.370 nan 0.000 0.443 224 Q N 1.102 120.974 119.800 0.119 0.000 2.182 224 Q HA 0.140 4.166 4.340 -0.523 0.000 0.270 224 Q C 1.873 177.943 176.000 0.116 0.000 0.861 224 Q CA -0.009 55.872 55.803 0.129 0.000 1.098 224 Q CB 0.125 28.984 28.738 0.202 0.000 1.188 224 Q HN 0.754 nan 8.270 nan 0.000 0.464 225 T N 1.005 115.608 114.554 0.083 0.000 2.565 225 T HA -0.272 3.764 4.350 -0.523 0.000 0.265 225 T C 1.583 176.314 174.700 0.052 0.000 1.082 225 T CA 1.838 63.975 62.100 0.062 0.000 1.173 225 T CB 0.075 68.964 68.868 0.035 0.000 0.864 225 T HN 0.422 nan 8.240 nan 0.000 0.425 226 Q N 0.334 120.158 119.800 0.039 0.000 2.436 226 Q HA -0.022 4.004 4.340 -0.523 0.000 0.209 226 Q C 1.086 177.104 176.000 0.030 0.000 0.965 226 Q CA 0.707 56.527 55.803 0.028 0.000 0.910 226 Q CB 0.209 28.959 28.738 0.020 0.000 0.980 226 Q HN 0.519 nan 8.270 nan 0.000 0.491 227 D N -0.102 120.324 120.400 0.044 0.000 2.402 227 D HA 0.058 4.384 4.640 -0.523 0.000 0.216 227 D C -0.325 175.998 176.300 0.037 0.000 1.128 227 D CA 0.294 54.316 54.000 0.036 0.000 0.833 227 D CB 0.786 41.613 40.800 0.045 0.000 0.971 227 D HN -0.020 nan 8.370 nan 0.000 0.503 228 T N 0.901 115.494 114.554 0.066 0.000 2.771 228 T HA 0.157 4.193 4.350 -0.523 0.000 0.281 228 T C -0.002 174.743 174.700 0.076 0.000 0.982 228 T CA -0.527 61.633 62.100 0.100 0.000 0.978 228 T CB 2.399 71.383 68.868 0.193 0.000 0.930 228 T HN -0.054 nan 8.240 nan 0.000 0.447 229 E N 3.260 123.515 120.200 0.092 0.000 2.070 229 E HA 0.319 4.355 4.350 -0.523 0.000 0.282 229 E C -1.164 175.451 176.600 0.024 0.000 1.104 229 E CA -0.579 55.868 56.400 0.079 0.000 0.876 229 E CB 0.334 30.136 29.700 0.170 0.000 1.055 229 E HN 0.310 nan 8.360 nan 0.000 0.401 230 L N 6.722 127.883 121.223 -0.104 0.000 2.343 230 L HA 0.302 4.328 4.340 -0.523 0.000 0.278 230 L C -0.797 175.855 176.870 -0.364 0.000 0.996 230 L CA -0.856 53.858 54.840 -0.210 0.000 0.831 230 L CB 1.481 43.485 42.059 -0.091 0.000 1.232 230 L HN 0.357 nan 8.230 nan 0.000 0.413 231 V N 1.762 121.278 119.914 -0.663 0.000 2.785 231 V HA 0.493 4.299 4.120 -0.523 0.000 0.300 231 V C 0.326 176.214 176.094 -0.343 0.000 1.062 231 V CA -0.728 61.212 62.300 -0.599 0.000 1.029 231 V CB 1.278 32.525 31.823 -0.959 0.000 1.024 231 V HN 0.935 nan 8.190 nan 0.000 0.477 232 E N 1.933 121.998 120.200 -0.224 0.000 2.414 232 E HA 0.102 4.138 4.350 -0.523 0.000 0.263 232 E C -0.063 176.483 176.600 -0.091 0.000 1.000 232 E CA -0.280 56.042 56.400 -0.130 0.000 0.914 232 E CB 0.539 30.185 29.700 -0.089 0.000 0.948 232 E HN 0.902 nan 8.360 nan 0.000 0.444 233 T N 5.258 119.792 114.554 -0.035 0.000 2.908 233 T HA 0.054 4.091 4.350 -0.523 0.000 0.301 233 T C 0.043 174.797 174.700 0.091 0.000 1.019 233 T CA 0.278 62.414 62.100 0.059 0.000 1.152 233 T CB 0.078 68.988 68.868 0.070 0.000 0.966 233 T HN 0.470 nan 8.240 nan 0.000 0.540 234 R N 3.046 123.650 120.500 0.173 0.000 2.744 234 R HA 0.576 4.602 4.340 -0.523 0.000 0.279 234 R C -3.328 173.120 176.300 0.245 0.000 0.977 234 R CA -2.473 53.734 56.100 0.178 0.000 0.906 234 R CB 1.542 31.903 30.300 0.102 0.000 1.197 234 R HN 0.259 nan 8.270 nan 0.000 0.463 235 P HA 0.110 nan 4.420 nan 0.000 0.280 235 P C -0.024 177.212 177.300 -0.108 0.000 1.244 235 P CA -0.224 62.817 63.100 -0.098 0.000 0.784 235 P CB 1.671 33.327 31.700 -0.074 0.000 0.913 236 A N 3.060 125.758 122.820 -0.204 0.000 2.067 236 A HA 0.284 4.290 4.320 -0.523 0.000 0.217 236 A C 1.673 179.201 177.584 -0.094 0.000 1.156 236 A CA 1.384 53.359 52.037 -0.102 0.000 0.683 236 A CB -1.227 17.708 19.000 -0.107 0.000 0.808 236 A HN 0.696 nan 8.150 nan 0.000 0.455 237 G N -0.090 108.625 108.800 -0.142 0.000 2.213 237 G HA2 -0.255 3.391 3.960 -0.523 0.000 0.226 237 G HA3 -0.255 3.391 3.960 -0.523 0.000 0.226 237 G C 0.323 175.161 174.900 -0.104 0.000 0.992 237 G CA 0.754 45.794 45.100 -0.100 0.000 0.632 237 G HN 0.814 nan 8.290 nan 0.000 0.511 238 D N -0.205 120.118 120.400 -0.129 0.000 2.440 238 D HA 0.444 4.770 4.640 -0.523 0.000 0.216 238 D C 1.653 177.874 176.300 -0.131 0.000 1.150 238 D CA 0.485 54.422 54.000 -0.104 0.000 0.832 238 D CB -0.246 40.507 40.800 -0.078 0.000 0.992 238 D HN 1.572 nan 8.370 nan 0.000 0.502 239 G N 0.142 108.824 108.800 -0.197 0.000 2.175 239 G HA2 -0.254 3.392 3.960 -0.523 0.000 0.244 239 G HA3 -0.254 3.392 3.960 -0.523 0.000 0.244 239 G C 0.497 175.237 174.900 -0.267 0.000 0.982 239 G CA 0.456 45.435 45.100 -0.203 0.000 0.641 239 G HN 0.815 nan 8.290 nan 0.000 0.527 240 T N -1.670 112.688 114.554 -0.327 0.000 2.922 240 T HA 0.827 4.863 4.350 -0.523 0.000 0.281 240 T C -0.190 174.082 174.700 -0.714 0.000 1.005 240 T CA -0.784 61.133 62.100 -0.304 0.000 0.982 240 T CB 2.167 70.961 68.868 -0.123 0.000 1.158 240 T HN 0.450 nan 8.240 nan 0.000 0.566 241 F N -0.392 119.295 119.950 -0.439 0.000 2.611 241 F HA 0.618 4.805 4.527 -0.566 0.000 0.324 241 F C 0.308 175.643 175.800 -0.774 0.000 1.061 241 F CA -1.004 56.635 58.000 -0.602 0.000 0.954 241 F CB 2.428 41.032 39.000 -0.660 0.000 1.301 241 F HN 0.586 nan 8.300 nan 0.000 0.482 242 Q N 0.906 120.682 119.800 -0.040 0.000 2.451 242 Q HA 0.686 4.713 4.340 -0.523 0.000 0.281 242 Q C -1.443 174.803 176.000 0.409 0.000 1.099 242 Q CA -1.346 54.624 55.803 0.279 0.000 0.806 242 Q CB 3.741 32.670 28.738 0.320 0.000 1.419 242 Q HN 0.510 nan 8.270 nan 0.000 0.427 243 K N 1.204 121.872 120.400 0.446 0.000 2.598 243 K HA 0.424 4.430 4.320 -0.523 0.000 0.271 243 K C -2.093 174.561 176.600 0.089 0.000 0.947 243 K CA -0.586 55.800 56.287 0.165 0.000 0.854 243 K CB 1.836 34.442 32.500 0.177 0.000 1.401 243 K HN 0.774 nan 8.250 nan 0.000 0.415 244 W N 1.133 122.315 121.300 -0.198 0.000 3.107 244 W HA 0.797 5.148 4.660 -0.515 0.000 0.331 244 W C -1.884 174.501 176.519 -0.223 0.000 1.204 244 W CA -1.022 56.091 57.345 -0.386 0.000 1.184 244 W CB 1.249 30.094 29.460 -1.025 0.000 1.421 244 W HN 0.666 nan 8.180 nan 0.000 0.544 245 A N 1.649 124.628 122.820 0.265 0.000 2.355 245 A HA 0.918 4.924 4.320 -0.523 0.000 0.317 245 A C -1.168 176.818 177.584 0.670 0.000 1.094 245 A CA -0.565 51.694 52.037 0.370 0.000 0.764 245 A CB 1.366 20.507 19.000 0.235 0.000 1.230 245 A HN 1.265 nan 8.150 nan 0.000 0.448 246 A N 1.063 124.210 122.820 0.544 0.000 2.435 246 A HA 0.836 4.842 4.320 -0.523 0.000 0.304 246 A C -0.522 177.003 177.584 -0.100 0.000 1.064 246 A CA -0.218 51.960 52.037 0.234 0.000 0.727 246 A CB 1.475 20.560 19.000 0.142 0.000 1.284 246 A HN 2.177 nan 8.150 nan 0.000 0.415 247 V N -0.582 119.030 119.914 -0.503 0.000 2.925 247 V HA 0.770 4.576 4.120 -0.523 0.000 0.311 247 V C -0.499 175.275 176.094 -0.532 0.000 1.104 247 V CA -0.891 61.076 62.300 -0.556 0.000 0.954 247 V CB 1.315 32.617 31.823 -0.869 0.000 1.022 247 V HN 0.707 nan 8.190 nan 0.000 0.427 248 V N 3.822 123.518 119.914 -0.363 0.000 2.408 248 V HA 0.409 4.215 4.120 -0.523 0.000 0.267 248 V C 0.206 176.069 176.094 -0.385 0.000 1.047 248 V CA -0.258 61.845 62.300 -0.329 0.000 0.937 248 V CB 1.039 32.752 31.823 -0.184 0.000 0.999 248 V HN 0.724 nan 8.190 nan 0.000 0.472 249 V N 8.291 127.919 119.914 -0.476 0.000 2.435 249 V HA 0.403 4.210 4.120 -0.523 0.000 0.290 249 V C -2.148 173.825 176.094 -0.203 0.000 1.030 249 V CA -1.863 60.162 62.300 -0.459 0.000 0.881 249 V CB 1.965 33.386 31.823 -0.671 0.000 0.983 249 V HN 0.723 nan 8.190 nan 0.000 0.445 250 P HA 0.224 nan 4.420 nan 0.000 0.274 250 P C -0.419 176.890 177.300 0.016 0.000 1.246 250 P CA -0.397 62.704 63.100 0.001 0.000 0.795 250 P CB 0.385 32.113 31.700 0.048 0.000 1.006 251 S N 0.833 116.554 115.700 0.034 0.000 2.596 251 S HA 0.298 4.454 4.470 -0.523 0.000 0.298 251 S C 1.420 176.054 174.600 0.056 0.000 1.255 251 S CA 0.845 59.070 58.200 0.042 0.000 1.083 251 S CB -1.144 62.086 63.200 0.051 0.000 0.837 251 S HN 0.961 nan 8.310 nan 0.000 0.499 252 G N 2.920 111.759 108.800 0.064 0.000 2.143 252 G HA2 -0.257 3.389 3.960 -0.523 0.000 0.248 252 G HA3 -0.257 3.389 3.960 -0.523 0.000 0.248 252 G C 0.268 175.226 174.900 0.098 0.000 0.991 252 G CA 0.253 45.398 45.100 0.076 0.000 0.689 252 G HN 0.717 nan 8.290 nan 0.000 0.522 253 Q N -1.025 118.846 119.800 0.119 0.000 2.171 253 Q HA 0.266 4.292 4.340 -0.523 0.000 0.218 253 Q C 1.749 177.910 176.000 0.269 0.000 0.822 253 Q CA 0.184 56.096 55.803 0.182 0.000 0.987 253 Q CB 0.370 29.240 28.738 0.220 0.000 1.144 253 Q HN 0.503 nan 8.270 nan 0.000 0.494 254 E N 1.588 121.908 120.200 0.199 0.000 2.086 254 E HA -0.276 3.760 4.350 -0.523 0.000 0.200 254 E C 1.685 178.487 176.600 0.336 0.000 1.012 254 E CA 1.978 58.521 56.400 0.239 0.000 0.812 254 E CB -0.004 29.854 29.700 0.264 0.000 0.743 254 E HN 0.381 nan 8.360 nan 0.000 0.453 255 Q N 0.158 120.115 119.800 0.262 0.000 2.364 255 Q HA -0.054 3.972 4.340 -0.523 0.000 0.209 255 Q C 1.565 177.682 176.000 0.195 0.000 0.977 255 Q CA 1.103 57.036 55.803 0.216 0.000 0.885 255 Q CB -0.218 28.607 28.738 0.146 0.000 0.941 255 Q HN 0.193 nan 8.270 nan 0.000 0.464 256 R N -0.710 119.911 120.500 0.202 0.000 2.193 256 R HA 0.044 4.071 4.340 -0.523 0.000 0.213 256 R C -0.121 176.192 176.300 0.022 0.000 1.055 256 R CA 0.428 56.566 56.100 0.064 0.000 0.995 256 R CB 0.051 30.322 30.300 -0.050 0.000 0.893 256 R HN 0.262 nan 8.270 nan 0.000 0.459 257 Y N 0.716 121.116 120.300 0.166 0.000 2.310 257 Y HA 0.172 4.408 4.550 -0.524 0.000 0.326 257 Y C 0.609 176.746 175.900 0.395 0.000 1.151 257 Y CA -0.461 57.801 58.100 0.269 0.000 1.195 257 Y CB 1.574 40.119 38.460 0.142 0.000 1.210 257 Y HN -0.101 nan 8.280 nan 0.000 0.483 258 T N -0.717 114.170 114.554 0.555 0.000 2.886 258 T HA 0.423 4.459 4.350 -0.523 0.000 0.292 258 T C -0.989 173.670 174.700 -0.068 0.000 1.012 258 T CA -0.876 61.354 62.100 0.217 0.000 0.982 258 T CB 0.887 69.758 68.868 0.006 0.000 1.018 258 T HN 0.786 nan 8.240 nan 0.000 0.451 259 c N 4.710 122.959 118.600 -0.585 0.000 2.330 259 c HA 0.577 4.834 4.570 -0.523 0.000 0.344 259 c C -0.296 173.387 174.090 -0.679 0.000 1.273 259 c CA -0.324 55.416 56.329 -0.981 0.000 1.879 259 c CB -0.887 40.863 42.510 -1.268 0.000 2.376 259 c HN 0.985 nan 8.230 nan 0.000 0.534 260 H N 4.347 123.233 119.070 -0.307 0.000 2.505 260 H HA 0.532 4.773 4.556 -0.524 0.000 0.338 260 H C -0.839 174.392 175.328 -0.162 0.000 1.057 260 H CA -0.300 55.648 56.048 -0.167 0.000 1.202 260 H CB 1.825 31.527 29.762 -0.100 0.000 1.466 260 H HN 0.516 nan 8.280 nan 0.000 0.499 261 V N 4.193 124.088 119.914 -0.032 0.000 2.444 261 V HA 0.234 4.041 4.120 -0.523 0.000 0.294 261 V C -0.297 175.779 176.094 -0.029 0.000 1.022 261 V CA -0.797 61.465 62.300 -0.063 0.000 0.850 261 V CB 1.939 33.708 31.823 -0.090 0.000 0.992 261 V HN 0.715 nan 8.190 nan 0.000 0.426 262 Q N 3.282 123.059 119.800 -0.037 0.000 2.333 262 Q HA 0.717 4.743 4.340 -0.523 0.000 0.267 262 Q C -1.196 174.804 176.000 -0.001 0.000 1.012 262 Q CA -0.681 55.110 55.803 -0.020 0.000 0.824 262 Q CB 2.834 31.551 28.738 -0.035 0.000 1.290 262 Q HN 0.891 nan 8.270 nan 0.000 0.449 263 H N -0.224 118.789 119.070 -0.096 0.000 3.079 263 H HA 0.047 4.286 4.556 -0.527 0.000 0.356 263 H C 0.162 175.463 175.328 -0.044 0.000 1.221 263 H CA -0.358 55.629 56.048 -0.101 0.000 1.185 263 H CB 1.713 31.382 29.762 -0.156 0.000 1.882 263 H HN 0.760 nan 8.280 nan 0.000 0.543 264 E N 2.235 122.173 120.200 -0.437 0.000 2.187 264 E HA -0.159 3.877 4.350 -0.523 0.000 0.199 264 E C 1.412 178.059 176.600 0.079 0.000 1.004 264 E CA 1.706 58.004 56.400 -0.171 0.000 0.813 264 E CB -0.358 29.191 29.700 -0.252 0.000 0.736 264 E HN 0.775 nan 8.360 nan 0.000 0.468 265 G N 0.175 109.190 108.800 0.359 0.000 2.920 265 G HA2 0.077 3.724 3.960 -0.523 0.000 0.208 265 G HA3 0.077 3.724 3.960 -0.523 0.000 0.208 265 G C 0.383 175.382 174.900 0.164 0.000 1.159 265 G CA -0.194 45.072 45.100 0.278 0.000 0.784 265 G HN 0.072 nan 8.290 nan 0.000 0.535 266 L N 0.715 122.022 121.223 0.140 0.000 2.287 266 L HA 0.323 4.350 4.340 -0.523 0.000 0.287 266 L C -1.368 175.533 176.870 0.051 0.000 1.022 266 L CA -1.903 52.984 54.840 0.078 0.000 0.814 266 L CB 2.244 44.340 42.059 0.062 0.000 1.217 266 L HN -0.106 nan 8.230 nan 0.000 0.420 267 P HA -0.146 nan 4.420 nan 0.000 0.212 267 P C -0.578 176.734 177.300 0.020 0.000 1.178 267 P CA 1.331 64.447 63.100 0.028 0.000 0.915 267 P CB 0.120 31.835 31.700 0.025 0.000 0.788 268 K N -0.577 119.835 120.400 0.020 0.000 2.207 268 K HA 0.540 4.546 4.320 -0.523 0.000 0.255 268 K C -2.781 173.831 176.600 0.020 0.000 0.941 268 K CA -2.599 53.698 56.287 0.017 0.000 0.825 268 K CB 0.468 32.977 32.500 0.017 0.000 1.119 268 K HN -0.171 nan 8.250 nan 0.000 0.430 269 P HA -0.041 nan 4.420 nan 0.000 0.265 269 P C -0.666 176.651 177.300 0.029 0.000 1.187 269 P CA 0.098 63.213 63.100 0.025 0.000 0.766 269 P CB 0.392 32.112 31.700 0.033 0.000 0.820 270 L N 2.505 123.735 121.223 0.012 0.000 2.326 270 L HA 0.320 4.346 4.340 -0.523 0.000 0.278 270 L C 0.545 177.386 176.870 -0.048 0.000 1.092 270 L CA 0.006 54.838 54.840 -0.013 0.000 0.810 270 L CB 0.835 42.876 42.059 -0.030 0.000 1.153 270 L HN 0.296 nan 8.230 nan 0.000 0.439 271 T N 4.697 119.204 114.554 -0.077 0.000 2.791 271 T HA 0.556 4.592 4.350 -0.523 0.000 0.288 271 T C -0.231 174.365 174.700 -0.173 0.000 0.999 271 T CA -0.406 61.566 62.100 -0.214 0.000 0.952 271 T CB 0.742 69.537 68.868 -0.120 0.000 0.938 271 T HN 0.270 nan 8.240 nan 0.000 0.444 272 L N 3.260 124.344 121.223 -0.231 0.000 2.334 272 L HA 0.720 4.746 4.340 -0.523 0.000 0.276 272 L C 0.211 177.060 176.870 -0.036 0.000 1.014 272 L CA -1.041 53.736 54.840 -0.106 0.000 0.815 272 L CB 1.889 43.897 42.059 -0.085 0.000 1.268 272 L HN 0.370 nan 8.230 nan 0.000 0.428 273 R N 2.102 122.644 120.500 0.069 0.000 2.621 273 R HA 0.242 4.268 4.340 -0.523 0.000 0.284 273 R C -1.454 174.990 176.300 0.241 0.000 0.998 273 R CA -0.647 55.567 56.100 0.189 0.000 0.895 273 R CB 2.139 32.520 30.300 0.135 0.000 1.195 273 R HN 0.707 nan 8.270 nan 0.000 0.450 274 W N 6.503 127.913 121.300 0.184 0.000 2.446 274 W HA 0.123 4.469 4.660 -0.524 0.000 0.316 274 W C -0.777 175.798 176.519 0.093 0.000 1.376 274 W CA 0.588 58.020 57.345 0.144 0.000 1.300 274 W CB 0.453 30.020 29.460 0.179 0.000 1.351 274 W HN 0.807 nan 8.180 nan 0.000 0.530 275 E N 0.000 119.994 120.200 -0.344 0.000 2.725 275 E HA 0.000 4.036 4.350 -0.523 0.000 0.291 275 E CA 0.000 56.275 56.400 -0.208 0.000 0.976 275 E CB 0.000 29.665 29.700 -0.058 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440