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 1zhl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASPRTEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTYRESLRN LRGYYNQSEA GSHIIQRMYG DATA SEQUENCE cDLGPDGRLL RGHDQSAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQRRAYL EGLcVEWLRR YLENGKETLQ RADPPKTHVT HHPVSDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 3.975 3.960 0.024 0.000 0.244 1 G C 0.000 174.747 174.900 -0.255 0.000 0.946 1 G CA 0.000 45.027 45.100 -0.122 0.000 0.502 2 S N 0.337 115.848 115.700 -0.316 0.000 2.601 2 S HA 0.722 5.206 4.470 0.024 0.000 0.271 2 S C -0.661 173.613 174.600 -0.543 0.000 1.305 2 S CA -0.365 57.672 58.200 -0.271 0.000 1.022 2 S CB 0.607 63.725 63.200 -0.137 0.000 0.940 2 S HN 0.518 nan 8.310 nan 0.000 0.525 3 H N 0.057 119.143 119.070 0.027 0.000 2.985 3 H HA 0.625 5.196 4.556 0.025 0.000 0.360 3 H C -0.676 174.690 175.328 0.064 0.000 1.221 3 H CA -0.646 55.429 56.048 0.046 0.000 1.121 3 H CB 1.925 31.710 29.762 0.039 0.000 1.854 3 H HN 0.712 nan 8.280 nan 0.000 0.551 4 S N 0.867 116.705 115.700 0.231 0.000 2.579 4 S HA 0.639 5.124 4.470 0.024 0.000 0.272 4 S C -0.822 173.908 174.600 0.216 0.000 1.141 4 S CA -0.951 57.360 58.200 0.185 0.000 0.843 4 S CB 2.836 66.117 63.200 0.135 0.000 1.122 4 S HN 0.597 nan 8.310 nan 0.000 0.468 5 M N 1.884 121.610 119.600 0.211 0.000 2.395 5 M HA 0.680 5.175 4.480 0.024 0.000 0.307 5 M C -1.582 174.815 176.300 0.162 0.000 1.091 5 M CA -0.368 55.087 55.300 0.257 0.000 0.919 5 M CB 1.617 34.418 32.600 0.334 0.000 1.662 5 M HN 0.789 nan 8.290 nan 0.000 0.440 6 R N 3.264 123.813 120.500 0.083 0.000 2.651 6 R HA 0.435 4.790 4.340 0.024 0.000 0.278 6 R C -2.185 173.851 176.300 -0.439 0.000 1.010 6 R CA -0.576 55.396 56.100 -0.214 0.000 0.896 6 R CB 1.996 32.113 30.300 -0.304 0.000 1.211 6 R HN 0.748 nan 8.270 nan 0.000 0.456 7 Y N 1.349 121.245 120.300 -0.674 0.000 2.393 7 Y HA 0.506 5.070 4.550 0.023 0.000 0.341 7 Y C -0.332 175.133 175.900 -0.725 0.000 0.988 7 Y CA -0.565 57.223 58.100 -0.519 0.000 1.078 7 Y CB 1.674 39.733 38.460 -0.668 0.000 1.203 7 Y HN 0.370 nan 8.280 nan 0.000 0.453 8 F N 3.304 123.308 119.950 0.089 0.000 2.445 8 F HA 0.411 4.952 4.527 0.024 0.000 0.348 8 F C -1.120 174.813 175.800 0.222 0.000 1.125 8 F CA -1.176 56.873 58.000 0.083 0.000 0.983 8 F CB 0.729 39.757 39.000 0.047 0.000 1.198 8 F HN 0.289 nan 8.300 nan 0.000 0.436 9 Y N 1.235 121.610 120.300 0.126 0.000 2.360 9 Y HA 0.577 5.141 4.550 0.024 0.000 0.337 9 Y C 0.245 176.038 175.900 -0.178 0.000 1.039 9 Y CA -1.838 56.178 58.100 -0.140 0.000 1.109 9 Y CB 1.977 40.406 38.460 -0.052 0.000 1.201 9 Y HN 0.378 nan 8.280 nan 0.000 0.458 10 T N 2.707 117.133 114.554 -0.214 0.000 2.890 10 T HA 0.718 5.083 4.350 0.024 0.000 0.295 10 T C -0.687 173.897 174.700 -0.192 0.000 0.993 10 T CA -0.676 61.349 62.100 -0.125 0.000 0.979 10 T CB 1.073 69.893 68.868 -0.079 0.000 0.967 10 T HN 0.669 nan 8.240 nan 0.000 0.441 11 A N 4.287 127.082 122.820 -0.041 0.000 2.304 11 A HA 0.838 5.172 4.320 0.024 0.000 0.314 11 A C -0.430 177.223 177.584 0.115 0.000 1.187 11 A CA -0.755 51.335 52.037 0.087 0.000 0.810 11 A CB 0.890 20.019 19.000 0.214 0.000 1.183 11 A HN 0.860 nan 8.150 nan 0.000 0.487 12 M N 3.843 123.500 119.600 0.095 0.000 2.197 12 M HA 0.425 4.920 4.480 0.024 0.000 0.301 12 M C -0.099 176.251 176.300 0.083 0.000 0.987 12 M CA -0.355 54.990 55.300 0.074 0.000 0.921 12 M CB 1.612 34.226 32.600 0.024 0.000 1.569 12 M HN 0.815 nan 8.290 nan 0.000 0.431 13 S N 5.038 120.798 115.700 0.100 0.000 2.617 13 S HA 0.659 5.144 4.470 0.024 0.000 0.269 13 S C -0.279 174.349 174.600 0.047 0.000 1.292 13 S CA -0.675 57.581 58.200 0.093 0.000 1.010 13 S CB 0.913 64.195 63.200 0.137 0.000 0.944 13 S HN 0.904 nan 8.310 nan 0.000 0.536 14 R N -0.776 119.748 120.500 0.040 0.000 2.924 14 R HA 0.326 4.680 4.340 0.024 0.000 0.233 14 R C -3.447 172.865 176.300 0.020 0.000 1.685 14 R CA -1.434 54.675 56.100 0.016 0.000 1.462 14 R CB -0.431 29.874 30.300 0.009 0.000 1.542 14 R HN 0.342 nan 8.270 nan 0.000 0.667 15 P HA -0.033 nan 4.420 nan 0.000 0.259 15 P C 0.983 178.292 177.300 0.016 0.000 1.163 15 P CA 2.105 65.221 63.100 0.027 0.000 0.760 15 P CB 0.716 32.436 31.700 0.033 0.000 0.762 16 G N 3.348 112.157 108.800 0.016 0.000 2.195 16 G HA2 -0.289 3.686 3.960 0.024 0.000 0.246 16 G HA3 -0.289 3.686 3.960 0.024 0.000 0.246 16 G C 0.600 175.504 174.900 0.007 0.000 0.984 16 G CA -0.298 44.808 45.100 0.010 0.000 0.633 16 G HN 0.571 nan 8.290 nan 0.000 0.525 17 R N 0.255 120.760 120.500 0.009 0.000 2.727 17 R HA 0.506 4.861 4.340 0.024 0.000 0.410 17 R C 0.974 177.280 176.300 0.011 0.000 1.101 17 R CA 0.363 56.467 56.100 0.006 0.000 1.045 17 R CB 0.629 30.930 30.300 0.001 0.000 1.380 17 R HN 1.487 nan 8.270 nan 0.000 0.587 18 G N 0.984 109.792 108.800 0.015 0.000 2.660 18 G HA2 -0.202 3.773 3.960 0.024 0.000 0.247 18 G HA3 -0.202 3.773 3.960 0.024 0.000 0.247 18 G C -0.722 174.196 174.900 0.029 0.000 1.328 18 G CA -0.908 44.204 45.100 0.019 0.000 0.884 18 G HN 0.132 nan 8.290 nan 0.000 0.531 19 E N 0.697 120.918 120.200 0.035 0.000 2.371 19 E HA 0.422 4.787 4.350 0.024 0.000 0.257 19 E C -2.002 174.636 176.600 0.062 0.000 1.134 19 E CA -1.347 55.082 56.400 0.048 0.000 0.919 19 E CB 0.220 29.949 29.700 0.049 0.000 1.025 19 E HN 0.254 nan 8.360 nan 0.000 0.438 20 P HA -0.005 nan 4.420 nan 0.000 0.265 20 P C -0.187 177.186 177.300 0.121 0.000 1.193 20 P CA 0.411 63.574 63.100 0.104 0.000 0.765 20 P CB 0.400 32.181 31.700 0.135 0.000 0.823 21 R N 3.577 124.138 120.500 0.101 0.000 2.390 21 R HA 0.395 4.749 4.340 0.024 0.000 0.291 21 R C -1.142 175.252 176.300 0.157 0.000 1.070 21 R CA -0.396 55.766 56.100 0.103 0.000 1.014 21 R CB 0.144 30.467 30.300 0.039 0.000 1.007 21 R HN 0.366 nan 8.270 nan 0.000 0.466 22 F N 5.645 125.612 119.950 0.029 0.000 2.493 22 F HA 0.490 5.031 4.527 0.023 0.000 0.329 22 F C -1.453 174.357 175.800 0.018 0.000 1.126 22 F CA -0.946 57.058 58.000 0.006 0.000 0.937 22 F CB 0.949 39.969 39.000 0.034 0.000 1.146 22 F HN 0.355 nan 8.300 nan 0.000 0.442 23 I N 5.416 125.566 120.570 -0.700 0.000 2.545 23 I HA 0.733 4.917 4.170 0.024 0.000 0.292 23 I C -0.724 174.918 176.117 -0.791 0.000 1.040 23 I CA -0.648 60.341 61.300 -0.518 0.000 1.068 23 I CB 1.987 39.830 38.000 -0.263 0.000 1.251 23 I HN 0.718 nan 8.210 nan 0.000 0.424 24 A N 5.491 127.982 122.820 -0.549 0.000 2.393 24 A HA 0.931 5.266 4.320 0.024 0.000 0.306 24 A C -0.997 176.496 177.584 -0.151 0.000 1.050 24 A CA -0.647 51.156 52.037 -0.391 0.000 0.724 24 A CB 1.637 20.156 19.000 -0.802 0.000 1.248 24 A HN 0.834 nan 8.150 nan 0.000 0.424 25 V N -0.387 119.583 119.914 0.093 0.000 2.789 25 V HA 0.991 5.126 4.120 0.024 0.000 0.311 25 V C 0.062 176.237 176.094 0.135 0.000 1.073 25 V CA -0.112 62.228 62.300 0.068 0.000 0.921 25 V CB 1.488 33.372 31.823 0.100 0.000 1.009 25 V HN 1.515 nan 8.190 nan 0.000 0.426 26 G N 1.989 110.640 108.800 -0.248 0.000 2.452 26 G HA2 0.726 4.701 3.960 0.024 0.000 0.324 26 G HA3 0.726 4.701 3.960 0.024 0.000 0.324 26 G C -1.989 172.665 174.900 -0.411 0.000 1.214 26 G CA -0.663 44.030 45.100 -0.678 0.000 0.947 26 G HN 0.687 nan 8.290 nan 0.000 0.478 27 Y N 0.016 120.335 120.300 0.032 0.000 2.512 27 Y HA 0.549 5.114 4.550 0.026 0.000 0.348 27 Y C -0.258 175.951 175.900 0.516 0.000 0.990 27 Y CA -0.827 57.513 58.100 0.399 0.000 1.033 27 Y CB 2.955 41.625 38.460 0.350 0.000 1.259 27 Y HN 0.377 nan 8.280 nan 0.000 0.461 28 V N 4.110 124.418 119.914 0.657 0.000 2.376 28 V HA 0.307 4.442 4.120 0.024 0.000 0.287 28 V C -0.344 176.014 176.094 0.441 0.000 1.015 28 V CA -0.768 61.783 62.300 0.419 0.000 0.834 28 V CB 0.816 32.767 31.823 0.213 0.000 1.001 28 V HN 0.984 nan 8.190 nan 0.000 0.428 29 D N 3.312 123.932 120.400 0.367 0.000 3.608 29 D HA -0.227 4.428 4.640 0.024 0.000 0.152 29 D C 0.425 176.948 176.300 0.372 0.000 0.971 29 D CA 1.704 55.893 54.000 0.314 0.000 1.072 29 D CB -0.254 40.753 40.800 0.344 0.000 0.507 29 D HN 0.681 nan 8.370 nan 0.000 0.520 30 D N 0.814 121.450 120.400 0.394 0.000 2.491 30 D HA 0.156 4.811 4.640 0.024 0.000 0.228 30 D C -0.316 176.437 176.300 0.755 0.000 1.183 30 D CA 0.413 54.706 54.000 0.489 0.000 0.827 30 D CB 0.168 41.116 40.800 0.247 0.000 0.989 30 D HN 0.039 nan 8.370 nan 0.000 0.494 31 T N 0.910 115.886 114.554 0.704 0.000 2.791 31 T HA 0.162 4.527 4.350 0.024 0.000 0.288 31 T C 0.006 174.870 174.700 0.274 0.000 0.999 31 T CA -0.550 61.853 62.100 0.504 0.000 0.952 31 T CB 2.429 71.597 68.868 0.501 0.000 0.938 31 T HN -0.027 nan 8.240 nan 0.000 0.444 32 Q N 2.489 122.164 119.800 -0.208 0.000 2.327 32 Q HA 0.322 4.676 4.340 0.024 0.000 0.254 32 Q C -0.235 175.654 176.000 -0.185 0.000 0.952 32 Q CA -0.139 55.229 55.803 -0.725 0.000 0.884 32 Q CB 0.369 28.564 28.738 -0.905 0.000 1.224 32 Q HN 0.826 nan 8.270 nan 0.000 0.422 33 F N 1.805 121.562 119.950 -0.321 0.000 2.871 33 F HA 0.478 5.018 4.527 0.022 0.000 0.344 33 F C -0.749 174.943 175.800 -0.180 0.000 1.078 33 F CA -0.486 57.300 58.000 -0.357 0.000 1.149 33 F CB 0.568 39.229 39.000 -0.564 0.000 1.087 33 F HN 0.248 nan 8.300 nan 0.000 0.557 34 V N 1.942 121.507 119.914 -0.581 0.000 3.178 34 V HA 0.754 4.888 4.120 0.024 0.000 0.302 34 V C -1.601 174.388 176.094 -0.174 0.000 1.262 34 V CA -0.812 61.343 62.300 -0.241 0.000 1.030 34 V CB 2.564 34.285 31.823 -0.170 0.000 1.074 34 V HN 0.557 nan 8.190 nan 0.000 0.438 35 R N 3.564 124.052 120.500 -0.019 0.000 2.710 35 R HA 0.760 5.115 4.340 0.024 0.000 0.270 35 R C -2.385 173.936 176.300 0.034 0.000 1.021 35 R CA -0.656 55.413 56.100 -0.051 0.000 0.889 35 R CB 1.977 32.224 30.300 -0.088 0.000 1.243 35 R HN 0.757 nan 8.270 nan 0.000 0.464 36 F N 1.485 121.294 119.950 -0.235 0.000 2.604 36 F HA 0.437 4.977 4.527 0.022 0.000 0.316 36 F C -1.935 173.759 175.800 -0.178 0.000 1.136 36 F CA -0.573 57.312 58.000 -0.193 0.000 0.989 36 F CB 2.418 41.198 39.000 -0.368 0.000 1.258 36 F HN 0.719 nan 8.300 nan 0.000 0.451 37 D N 2.741 122.711 120.400 -0.718 0.000 2.686 37 D HA 0.199 4.854 4.640 0.024 0.000 0.249 37 D C 0.440 176.412 176.300 -0.547 0.000 1.260 37 D CA 0.041 53.785 54.000 -0.427 0.000 0.910 37 D CB 2.119 42.758 40.800 -0.269 0.000 1.323 37 D HN 0.518 nan 8.370 nan 0.000 0.561 38 S N 2.306 117.887 115.700 -0.199 0.000 2.469 38 S HA -0.135 4.350 4.470 0.024 0.000 0.238 38 S C 0.961 175.515 174.600 -0.077 0.000 0.998 38 S CA 0.704 58.870 58.200 -0.056 0.000 0.957 38 S CB 0.127 63.459 63.200 0.220 0.000 0.764 38 S HN 0.363 nan 8.310 nan 0.000 0.514 39 D N 1.957 122.300 120.400 -0.095 0.000 2.349 39 D HA 0.399 5.054 4.640 0.024 0.000 0.215 39 D C 0.868 177.109 176.300 -0.097 0.000 1.016 39 D CA 0.425 54.383 54.000 -0.072 0.000 0.870 39 D CB 0.019 40.786 40.800 -0.055 0.000 0.917 39 D HN 0.600 nan 8.370 nan 0.000 0.524 40 A N 0.436 123.164 122.820 -0.155 0.000 2.466 40 A HA 0.403 4.738 4.320 0.024 0.000 0.238 40 A C 1.723 179.245 177.584 -0.103 0.000 1.074 40 A CA 0.424 52.375 52.037 -0.144 0.000 0.774 40 A CB 0.450 19.328 19.000 -0.203 0.000 1.015 40 A HN 0.152 nan 8.150 nan 0.000 0.498 41 A N 1.234 124.006 122.820 -0.080 0.000 1.917 41 A HA 0.037 4.371 4.320 0.024 0.000 0.219 41 A C 1.241 178.794 177.584 -0.051 0.000 1.182 41 A CA 2.085 54.088 52.037 -0.056 0.000 0.633 41 A CB -0.337 18.634 19.000 -0.048 0.000 0.819 41 A HN 1.001 nan 8.150 nan 0.000 0.448 42 S N 0.507 116.169 115.700 -0.063 0.000 2.259 42 S HA 0.434 4.918 4.470 0.024 0.000 0.181 42 S C -2.892 171.666 174.600 -0.070 0.000 1.589 42 S CA -0.993 57.180 58.200 -0.046 0.000 1.234 42 S CB 0.955 64.137 63.200 -0.031 0.000 1.119 42 S HN 0.167 nan 8.310 nan 0.000 0.458 43 P HA 0.195 nan 4.420 nan 0.000 0.255 43 P C -0.078 177.195 177.300 -0.044 0.000 1.161 43 P CA 0.408 63.371 63.100 -0.229 0.000 0.768 43 P CB 0.279 31.865 31.700 -0.190 0.000 0.746 44 R N 2.031 122.489 120.500 -0.071 0.000 2.663 44 R HA 0.412 4.767 4.340 0.024 0.000 0.267 44 R C -1.113 175.364 176.300 0.295 0.000 1.038 44 R CA -0.501 55.724 56.100 0.208 0.000 0.886 44 R CB 0.610 30.973 30.300 0.105 0.000 1.249 44 R HN 0.178 nan 8.270 nan 0.000 0.463 45 T N 3.001 117.870 114.554 0.525 0.000 2.870 45 T HA 0.280 4.645 4.350 0.024 0.000 0.300 45 T C -0.570 174.330 174.700 0.333 0.000 0.989 45 T CA 0.009 62.456 62.100 0.579 0.000 1.139 45 T CB 0.293 69.597 68.868 0.726 0.000 0.920 45 T HN 0.402 nan 8.240 nan 0.000 0.537 46 E N 3.852 124.173 120.200 0.201 0.000 2.256 46 E HA 0.361 4.725 4.350 0.024 0.000 0.267 46 E C -2.528 174.080 176.600 0.014 0.000 0.892 46 E CA -2.469 53.900 56.400 -0.051 0.000 0.775 46 E CB 1.898 31.545 29.700 -0.089 0.000 1.207 46 E HN 0.355 nan 8.360 nan 0.000 0.420 47 P HA 0.159 nan 4.420 nan 0.000 0.275 47 P C -0.276 176.986 177.300 -0.064 0.000 1.227 47 P CA -0.357 62.757 63.100 0.024 0.000 0.781 47 P CB 1.073 32.727 31.700 -0.076 0.000 0.906 48 R N 0.716 121.164 120.500 -0.086 0.000 2.549 48 R HA 0.503 4.857 4.340 0.024 0.000 0.361 48 R C -0.058 176.128 176.300 -0.190 0.000 0.969 48 R CA -0.274 55.742 56.100 -0.140 0.000 1.158 48 R CB 0.772 30.977 30.300 -0.159 0.000 1.456 48 R HN 0.575 nan 8.270 nan 0.000 0.540 49 A N 0.783 123.430 122.820 -0.288 0.000 2.486 49 A HA 0.609 4.944 4.320 0.024 0.000 0.300 49 A C -2.319 174.970 177.584 -0.492 0.000 1.048 49 A CA -1.204 50.548 52.037 -0.476 0.000 0.696 49 A CB 1.992 20.444 19.000 -0.914 0.000 1.278 49 A HN -0.189 nan 8.150 nan 0.000 0.405 50 P HA -0.154 nan 4.420 nan 0.000 0.216 50 P C 1.348 178.598 177.300 -0.083 0.000 1.153 50 P CA 1.776 64.793 63.100 -0.139 0.000 0.858 50 P CB -0.056 31.632 31.700 -0.020 0.000 0.789 51 W N -1.356 119.969 121.300 0.041 0.000 2.721 51 W HA 0.079 4.753 4.660 0.023 0.000 0.245 51 W C 1.107 177.659 176.519 0.056 0.000 1.276 51 W CA -0.031 57.335 57.345 0.036 0.000 1.342 51 W CB -1.184 28.278 29.460 0.004 0.000 1.135 51 W HN -0.044 nan 8.180 nan 0.000 0.654 52 I N 1.421 121.904 120.570 -0.146 0.000 3.645 52 I HA -0.007 4.178 4.170 0.024 0.000 0.300 52 I C 2.158 178.434 176.117 0.266 0.000 1.260 52 I CA 0.776 62.093 61.300 0.027 0.000 1.365 52 I CB -0.210 37.724 38.000 -0.111 0.000 1.077 52 I HN -0.160 nan 8.210 nan 0.000 0.439 53 E N 0.408 120.725 120.200 0.195 0.000 2.209 53 E HA -0.290 4.074 4.350 0.024 0.000 0.196 53 E C 1.812 178.577 176.600 0.275 0.000 0.993 53 E CA 1.325 57.868 56.400 0.239 0.000 0.819 53 E CB -0.148 29.601 29.700 0.080 0.000 0.745 53 E HN 0.699 nan 8.360 nan 0.000 0.477 54 Q N 0.924 120.854 119.800 0.217 0.000 2.436 54 Q HA -0.036 4.318 4.340 0.024 0.000 0.209 54 Q C 0.123 176.244 176.000 0.202 0.000 0.965 54 Q CA 0.493 56.408 55.803 0.186 0.000 0.910 54 Q CB 0.035 28.860 28.738 0.145 0.000 0.980 54 Q HN 0.034 nan 8.270 nan 0.000 0.491 55 E N 1.948 122.273 120.200 0.208 0.000 2.413 55 E HA 0.143 4.508 4.350 0.024 0.000 0.263 55 E C 0.319 177.097 176.600 0.296 0.000 1.015 55 E CA 0.554 56.991 56.400 0.061 0.000 0.916 55 E CB 0.640 29.996 29.700 -0.573 0.000 0.947 55 E HN 0.369 nan 8.360 nan 0.000 0.440 56 G N 2.901 111.841 108.800 0.233 0.000 2.651 56 G HA2 0.139 4.114 3.960 0.024 0.000 0.260 56 G HA3 0.139 4.114 3.960 0.024 0.000 0.260 56 G C -1.564 173.587 174.900 0.418 0.000 1.216 56 G CA -0.934 44.345 45.100 0.298 0.000 0.913 56 G HN 0.301 nan 8.290 nan 0.000 0.535 57 P HA -0.112 nan 4.420 nan 0.000 0.216 57 P C 1.572 179.047 177.300 0.292 0.000 1.150 57 P CA 1.316 64.632 63.100 0.359 0.000 0.837 57 P CB 0.294 32.126 31.700 0.219 0.000 0.786 58 E N -1.200 119.129 120.200 0.214 0.000 2.085 58 E HA -0.237 4.127 4.350 0.024 0.000 0.194 58 E C 1.955 178.626 176.600 0.118 0.000 0.994 58 E CA 1.308 57.797 56.400 0.149 0.000 0.801 58 E CB -1.199 28.584 29.700 0.138 0.000 0.743 58 E HN 0.246 nan 8.360 nan 0.000 0.453 59 Y N -0.772 119.516 120.300 -0.019 0.000 2.097 59 Y HA -0.223 4.340 4.550 0.022 0.000 0.282 59 Y C 1.787 177.520 175.900 -0.277 0.000 1.152 59 Y CA 2.325 60.294 58.100 -0.219 0.000 1.136 59 Y CB -0.616 37.631 38.460 -0.356 0.000 0.975 59 Y HN 0.124 nan 8.280 nan 0.000 0.498 60 W N 0.936 122.340 121.300 0.173 0.000 2.358 60 W HA -0.174 4.497 4.660 0.018 0.000 0.303 60 W C 2.280 178.791 176.519 -0.014 0.000 1.208 60 W CA 1.141 58.530 57.345 0.072 0.000 1.274 60 W CB -0.406 29.158 29.460 0.173 0.000 1.138 60 W HN 0.068 nan 8.180 nan 0.000 0.515 61 D N -0.168 120.345 120.400 0.188 0.000 2.117 61 D HA -0.164 4.490 4.640 0.024 0.000 0.197 61 D C 2.063 178.341 176.300 -0.037 0.000 0.987 61 D CA 1.241 55.295 54.000 0.090 0.000 0.829 61 D CB -0.454 40.396 40.800 0.084 0.000 0.961 61 D HN 0.179 nan 8.370 nan 0.000 0.460 62 R N 0.836 121.264 120.500 -0.120 0.000 2.083 62 R HA -0.108 4.247 4.340 0.024 0.000 0.237 62 R C 2.005 178.088 176.300 -0.361 0.000 1.137 62 R CA 1.159 57.123 56.100 -0.226 0.000 0.951 62 R CB -0.017 30.126 30.300 -0.261 0.000 0.851 62 R HN 0.133 nan 8.270 nan 0.000 0.434 63 N N -0.530 117.895 118.700 -0.459 0.000 2.069 63 N HA -0.138 4.616 4.740 0.024 0.000 0.191 63 N C 1.594 176.814 175.510 -0.484 0.000 1.031 63 N CA 2.126 54.820 53.050 -0.593 0.000 0.852 63 N CB -0.271 37.963 38.487 -0.421 0.000 1.018 63 N HN 0.287 nan 8.380 nan 0.000 0.423 64 T N 1.352 115.844 114.554 -0.102 0.000 2.746 64 T HA -0.187 4.178 4.350 0.024 0.000 0.267 64 T C 1.920 176.545 174.700 -0.125 0.000 1.039 64 T CA 1.117 63.242 62.100 0.042 0.000 1.142 64 T CB -0.188 68.803 68.868 0.205 0.000 0.866 64 T HN 0.372 nan 8.240 nan 0.000 0.444 65 Q N 0.334 120.038 119.800 -0.161 0.000 2.084 65 Q HA -0.085 4.270 4.340 0.024 0.000 0.202 65 Q C 2.303 178.139 176.000 -0.275 0.000 0.978 65 Q CA 1.332 57.035 55.803 -0.168 0.000 0.844 65 Q CB -0.298 28.356 28.738 -0.141 0.000 0.898 65 Q HN 0.529 nan 8.270 nan 0.000 0.426 66 I N 0.171 120.490 120.570 -0.418 0.000 2.127 66 I HA -0.283 3.901 4.170 0.024 0.000 0.241 66 I C 1.852 177.656 176.117 -0.522 0.000 1.075 66 I CA 1.176 62.170 61.300 -0.509 0.000 1.334 66 I CB -0.289 37.275 38.000 -0.725 0.000 1.040 66 I HN 0.210 nan 8.210 nan 0.000 0.405 67 F N 1.069 120.698 119.950 -0.534 0.000 2.234 67 F HA -0.115 4.426 4.527 0.023 0.000 0.299 67 F C 2.408 177.657 175.800 -0.917 0.000 1.087 67 F CA 1.052 58.516 58.000 -0.893 0.000 1.340 67 F CB -0.866 37.239 39.000 -1.492 0.000 1.031 67 F HN -0.061 nan 8.300 nan 0.000 0.500 68 K N -0.440 119.705 120.400 -0.424 0.000 2.057 68 K HA -0.097 4.238 4.320 0.024 0.000 0.206 68 K C 2.011 178.497 176.600 -0.191 0.000 1.050 68 K CA 1.778 57.965 56.287 -0.166 0.000 0.935 68 K CB -0.514 31.975 32.500 -0.018 0.000 0.715 68 K HN 0.159 nan 8.250 nan 0.000 0.439 69 T N 1.336 115.760 114.554 -0.218 0.000 2.777 69 T HA -0.077 4.288 4.350 0.024 0.000 0.266 69 T C 1.583 176.147 174.700 -0.227 0.000 1.040 69 T CA 0.959 62.948 62.100 -0.184 0.000 1.141 69 T CB -0.180 68.586 68.868 -0.170 0.000 0.868 69 T HN 0.232 nan 8.240 nan 0.000 0.444 70 N N 0.663 119.163 118.700 -0.333 0.000 2.166 70 N HA -0.084 4.670 4.740 0.024 0.000 0.186 70 N C 1.949 177.158 175.510 -0.502 0.000 1.019 70 N CA 1.274 54.111 53.050 -0.355 0.000 0.856 70 N CB -0.240 37.987 38.487 -0.432 0.000 0.993 70 N HN 0.340 nan 8.380 nan 0.000 0.426 71 T N 1.801 115.910 114.554 -0.741 0.000 2.684 71 T HA -0.129 4.235 4.350 0.024 0.000 0.267 71 T C 1.881 176.517 174.700 -0.108 0.000 1.036 71 T CA 1.111 62.930 62.100 -0.468 0.000 1.148 71 T CB -0.078 68.706 68.868 -0.140 0.000 0.863 71 T HN 0.244 nan 8.240 nan 0.000 0.436 72 Q N 0.568 120.310 119.800 -0.098 0.000 2.079 72 Q HA -0.028 4.327 4.340 0.024 0.000 0.200 72 Q C 2.653 178.634 176.000 -0.031 0.000 0.974 72 Q CA 1.355 57.136 55.803 -0.037 0.000 0.840 72 Q CB -1.067 27.644 28.738 -0.046 0.000 0.898 72 Q HN 0.486 nan 8.270 nan 0.000 0.430 73 T N 0.538 115.050 114.554 -0.069 0.000 2.788 73 T HA -0.133 4.232 4.350 0.024 0.000 0.268 73 T C 1.603 176.242 174.700 -0.101 0.000 1.044 73 T CA 1.056 63.097 62.100 -0.098 0.000 1.139 73 T CB -0.365 68.412 68.868 -0.152 0.000 0.867 73 T HN 0.265 nan 8.240 nan 0.000 0.454 74 Y N 1.358 121.644 120.300 -0.024 0.000 2.421 74 Y HA -0.006 4.559 4.550 0.024 0.000 0.292 74 Y C 2.572 178.508 175.900 0.060 0.000 1.136 74 Y CA 0.747 58.888 58.100 0.067 0.000 1.255 74 Y CB -0.131 38.429 38.460 0.167 0.000 0.991 74 Y HN 0.085 nan 8.280 nan 0.000 0.552 75 R N -0.262 120.328 120.500 0.149 0.000 2.090 75 R HA -0.153 4.201 4.340 0.024 0.000 0.228 75 R C 2.159 178.481 176.300 0.037 0.000 1.110 75 R CA 1.395 57.556 56.100 0.100 0.000 0.973 75 R CB -0.223 30.121 30.300 0.073 0.000 0.869 75 R HN 0.392 nan 8.270 nan 0.000 0.440 76 E N 0.483 120.682 120.200 -0.001 0.000 2.072 76 E HA -0.132 4.233 4.350 0.024 0.000 0.191 76 E C 1.651 178.206 176.600 -0.077 0.000 0.985 76 E CA 1.200 57.576 56.400 -0.040 0.000 0.801 76 E CB 0.168 29.839 29.700 -0.048 0.000 0.750 76 E HN 0.163 nan 8.360 nan 0.000 0.452 77 S N 0.860 116.513 115.700 -0.079 0.000 2.382 77 S HA -0.133 4.351 4.470 0.024 0.000 0.228 77 S C 1.978 176.499 174.600 -0.132 0.000 1.027 77 S CA 0.822 58.949 58.200 -0.122 0.000 0.991 77 S CB -0.191 62.926 63.200 -0.139 0.000 0.823 77 S HN 0.261 nan 8.310 nan 0.000 0.469 78 L N 0.862 122.078 121.223 -0.012 0.000 2.083 78 L HA -0.088 4.267 4.340 0.024 0.000 0.209 78 L C 2.736 179.564 176.870 -0.070 0.000 1.083 78 L CA 1.183 56.036 54.840 0.022 0.000 0.752 78 L CB -0.340 41.800 42.059 0.135 0.000 0.899 78 L HN 0.221 nan 8.230 nan 0.000 0.433 79 R N -0.110 120.343 120.500 -0.079 0.000 2.081 79 R HA -0.137 4.218 4.340 0.024 0.000 0.235 79 R C 2.025 178.186 176.300 -0.232 0.000 1.131 79 R CA 1.767 57.803 56.100 -0.106 0.000 0.960 79 R CB -0.519 29.737 30.300 -0.072 0.000 0.856 79 R HN 0.539 nan 8.270 nan 0.000 0.436 80 N N 0.368 118.867 118.700 -0.335 0.000 2.084 80 N HA -0.168 4.586 4.740 0.024 0.000 0.190 80 N C 1.624 176.463 175.510 -1.117 0.000 1.030 80 N CA 0.846 53.506 53.050 -0.649 0.000 0.849 80 N CB -0.090 38.039 38.487 -0.596 0.000 1.012 80 N HN -0.001 nan 8.380 nan 0.000 0.423 81 L N 1.294 122.001 121.223 -0.859 0.000 2.141 81 L HA -0.085 4.270 4.340 0.024 0.000 0.209 81 L C 2.396 179.022 176.870 -0.407 0.000 1.094 81 L CA 1.215 55.585 54.840 -0.783 0.000 0.763 81 L CB -0.526 40.979 42.059 -0.923 0.000 0.908 81 L HN 0.133 nan 8.230 nan 0.000 0.437 82 R N -0.399 119.927 120.500 -0.291 0.000 2.091 82 R HA -0.156 4.199 4.340 0.024 0.000 0.238 82 R C 2.194 178.442 176.300 -0.086 0.000 1.136 82 R CA 1.623 57.641 56.100 -0.138 0.000 0.959 82 R CB -0.668 29.572 30.300 -0.099 0.000 0.856 82 R HN 0.390 nan 8.270 nan 0.000 0.437 83 G N -0.443 108.252 108.800 -0.174 0.000 2.408 83 G HA2 -0.232 3.743 3.960 0.024 0.000 0.217 83 G HA3 -0.232 3.743 3.960 0.024 0.000 0.217 83 G C 0.865 175.762 174.900 -0.006 0.000 1.150 83 G CA 0.428 45.472 45.100 -0.093 0.000 0.776 83 G HN 0.315 nan 8.290 nan 0.000 0.542 84 Y N -0.341 119.854 120.300 -0.175 0.000 2.333 84 Y HA -0.001 4.563 4.550 0.024 0.000 0.290 84 Y C 1.712 177.390 175.900 -0.369 0.000 1.144 84 Y CA -0.132 57.779 58.100 -0.315 0.000 1.228 84 Y CB -0.612 37.556 38.460 -0.486 0.000 0.985 84 Y HN 0.316 nan 8.280 nan 0.000 0.542 85 Y N -0.070 120.283 120.300 0.088 0.000 2.555 85 Y HA 0.182 4.746 4.550 0.024 0.000 0.259 85 Y C 0.400 176.329 175.900 0.048 0.000 1.179 85 Y CA -0.794 57.350 58.100 0.074 0.000 1.230 85 Y CB -0.469 38.047 38.460 0.094 0.000 1.146 85 Y HN 0.088 nan 8.280 nan 0.000 0.526 86 N N 0.908 119.687 118.700 0.133 0.000 2.721 86 N HA -0.236 4.518 4.740 0.024 0.000 0.249 86 N C -0.562 175.004 175.510 0.093 0.000 1.072 86 N CA 0.820 53.923 53.050 0.089 0.000 0.710 86 N CB -1.319 37.216 38.487 0.079 0.000 0.993 86 N HN 0.554 nan 8.380 nan 0.000 0.547 87 Q N 0.223 120.081 119.800 0.095 0.000 2.260 87 Q HA 0.422 4.777 4.340 0.024 0.000 0.238 87 Q C 0.742 176.787 176.000 0.074 0.000 0.948 87 Q CA -0.473 55.383 55.803 0.088 0.000 0.895 87 Q CB 0.902 29.674 28.738 0.057 0.000 1.218 87 Q HN 0.393 nan 8.270 nan 0.000 0.470 88 S N 0.094 115.851 115.700 0.094 0.000 2.614 88 S HA 0.076 4.561 4.470 0.024 0.000 0.265 88 S C 0.413 175.069 174.600 0.094 0.000 1.303 88 S CA -0.595 57.653 58.200 0.079 0.000 1.000 88 S CB 0.827 64.069 63.200 0.070 0.000 0.935 88 S HN 0.653 nan 8.310 nan 0.000 0.551 89 E N 0.450 120.691 120.200 0.068 0.000 2.502 89 E HA 0.077 4.442 4.350 0.024 0.000 0.194 89 E C 1.691 178.334 176.600 0.073 0.000 1.062 89 E CA 0.436 56.877 56.400 0.069 0.000 0.867 89 E CB -0.179 29.547 29.700 0.044 0.000 0.888 89 E HN 0.779 nan 8.360 nan 0.000 0.510 90 A N 1.189 124.051 122.820 0.069 0.000 2.072 90 A HA 0.148 4.482 4.320 0.024 0.000 0.216 90 A C 1.365 178.973 177.584 0.040 0.000 1.156 90 A CA 0.615 52.681 52.037 0.048 0.000 0.701 90 A CB 0.050 19.071 19.000 0.035 0.000 0.816 90 A HN 0.213 nan 8.150 nan 0.000 0.458 91 G N -0.687 108.159 108.800 0.075 0.000 2.451 91 G HA2 0.469 4.444 3.960 0.024 0.000 0.303 91 G HA3 0.469 4.444 3.960 0.024 0.000 0.303 91 G C -0.405 174.437 174.900 -0.096 0.000 1.166 91 G CA -0.157 44.930 45.100 -0.022 0.000 0.884 91 G HN 0.146 nan 8.290 nan 0.000 0.514 92 S N -0.018 115.514 115.700 -0.280 0.000 2.508 92 S HA 0.559 5.043 4.470 0.024 0.000 0.284 92 S C -0.703 173.559 174.600 -0.562 0.000 1.192 92 S CA -0.359 57.699 58.200 -0.237 0.000 1.070 92 S CB 0.972 64.084 63.200 -0.146 0.000 1.004 92 S HN 0.653 nan 8.310 nan 0.000 0.493 93 H N 0.329 119.386 119.070 -0.022 0.000 2.946 93 H HA 0.654 5.225 4.556 0.024 0.000 0.365 93 H C -0.788 174.518 175.328 -0.038 0.000 1.197 93 H CA -0.667 55.327 56.048 -0.090 0.000 1.131 93 H CB 1.195 30.937 29.762 -0.033 0.000 1.849 93 H HN 0.414 nan 8.280 nan 0.000 0.555 94 I N 2.116 122.691 120.570 0.009 0.000 2.533 94 I HA 0.344 4.528 4.170 0.024 0.000 0.290 94 I C -0.833 175.379 176.117 0.158 0.000 1.056 94 I CA -0.488 60.852 61.300 0.066 0.000 1.057 94 I CB 2.020 40.019 38.000 -0.000 0.000 1.240 94 I HN 0.282 nan 8.210 nan 0.000 0.423 95 I N 5.333 126.052 120.570 0.249 0.000 2.404 95 I HA 0.393 4.578 4.170 0.024 0.000 0.293 95 I C -0.593 175.673 176.117 0.247 0.000 0.992 95 I CA -0.487 61.006 61.300 0.321 0.000 1.149 95 I CB 1.911 40.167 38.000 0.428 0.000 1.315 95 I HN 0.524 nan 8.210 nan 0.000 0.446 96 Q N 5.436 125.389 119.800 0.256 0.000 2.365 96 Q HA 0.588 4.942 4.340 0.024 0.000 0.269 96 Q C -0.911 175.270 176.000 0.302 0.000 1.061 96 Q CA -0.883 55.058 55.803 0.229 0.000 0.816 96 Q CB 3.367 32.216 28.738 0.185 0.000 1.325 96 Q HN 0.457 nan 8.270 nan 0.000 0.446 97 R N 2.540 123.219 120.500 0.299 0.000 2.628 97 R HA 0.613 4.968 4.340 0.024 0.000 0.288 97 R C -1.707 174.697 176.300 0.175 0.000 0.980 97 R CA -0.504 55.781 56.100 0.307 0.000 0.891 97 R CB 1.541 32.082 30.300 0.401 0.000 1.188 97 R HN 0.734 nan 8.270 nan 0.000 0.450 98 M N 5.546 125.237 119.600 0.152 0.000 2.204 98 M HA 0.381 4.876 4.480 0.024 0.000 0.293 98 M C -2.022 174.310 176.300 0.054 0.000 0.994 98 M CA -0.718 54.538 55.300 -0.072 0.000 0.925 98 M CB 1.472 34.061 32.600 -0.018 0.000 1.577 98 M HN 0.717 nan 8.290 nan 0.000 0.439 99 Y N 2.489 122.696 120.300 -0.155 0.000 2.597 99 Y HA 0.992 5.556 4.550 0.024 0.000 0.340 99 Y C -0.646 175.318 175.900 0.107 0.000 1.097 99 Y CA -0.333 57.787 58.100 0.034 0.000 1.037 99 Y CB 1.281 39.790 38.460 0.082 0.000 1.305 99 Y HN 0.877 nan 8.280 nan 0.000 0.463 100 G N -0.490 108.512 108.800 0.337 0.000 2.327 100 G HA2 0.438 4.413 3.960 0.024 0.000 0.291 100 G HA3 0.438 4.413 3.960 0.024 0.000 0.291 100 G C -1.676 173.397 174.900 0.288 0.000 1.290 100 G CA -0.480 44.789 45.100 0.281 0.000 0.857 100 G HN 1.537 nan 8.290 nan 0.000 0.520 101 c N -0.690 118.042 118.600 0.220 0.000 2.561 101 c HA 0.895 5.480 4.570 0.024 0.000 0.319 101 c C -1.126 173.069 174.090 0.175 0.000 1.198 101 c CA -1.278 55.152 56.329 0.168 0.000 1.665 101 c CB 1.641 44.194 42.510 0.073 0.000 2.258 101 c HN 0.664 nan 8.230 nan 0.000 0.493 102 D N 1.705 122.197 120.400 0.154 0.000 2.278 102 D HA 0.690 5.345 4.640 0.024 0.000 0.245 102 D C -0.522 175.827 176.300 0.083 0.000 1.052 102 D CA -0.014 54.067 54.000 0.135 0.000 0.834 102 D CB 1.759 42.656 40.800 0.161 0.000 1.194 102 D HN 0.586 nan 8.370 nan 0.000 0.481 103 L N 0.954 122.227 121.223 0.083 0.000 2.342 103 L HA 0.657 5.012 4.340 0.024 0.000 0.271 103 L C 1.135 178.030 176.870 0.042 0.000 1.008 103 L CA -1.013 53.864 54.840 0.062 0.000 0.818 103 L CB 1.972 44.080 42.059 0.082 0.000 1.296 103 L HN 0.323 nan 8.230 nan 0.000 0.427 104 G N 0.639 109.453 108.800 0.024 0.000 2.557 104 G HA2 0.340 4.314 3.960 0.024 0.000 0.292 104 G HA3 0.340 4.314 3.960 0.024 0.000 0.292 104 G C -1.713 173.192 174.900 0.009 0.000 1.237 104 G CA -0.914 44.188 45.100 0.005 0.000 0.978 104 G HN 0.504 nan 8.290 nan 0.000 0.498 105 P HA -0.067 nan 4.420 nan 0.000 0.228 105 P C 0.453 177.764 177.300 0.018 0.000 1.151 105 P CA 1.219 64.318 63.100 -0.001 0.000 0.770 105 P CB 0.236 31.926 31.700 -0.017 0.000 0.786 106 D N -1.846 118.562 120.400 0.012 0.000 2.369 106 D HA 0.100 4.755 4.640 0.024 0.000 0.211 106 D C 1.389 177.694 176.300 0.009 0.000 1.077 106 D CA 0.328 54.332 54.000 0.008 0.000 0.842 106 D CB -0.518 40.281 40.800 -0.001 0.000 0.947 106 D HN 0.206 nan 8.370 nan 0.000 0.509 107 G N 0.764 109.577 108.800 0.022 0.000 2.176 107 G HA2 -0.265 3.709 3.960 0.024 0.000 0.253 107 G HA3 -0.265 3.709 3.960 0.024 0.000 0.253 107 G C 0.288 175.190 174.900 0.004 0.000 0.979 107 G CA -0.240 44.870 45.100 0.016 0.000 0.641 107 G HN 0.308 nan 8.290 nan 0.000 0.530 108 R N -0.299 120.202 120.500 0.002 0.000 2.500 108 R HA 0.532 4.886 4.340 0.024 0.000 0.275 108 R C 0.447 176.747 176.300 -0.000 0.000 1.051 108 R CA -1.048 55.049 56.100 -0.005 0.000 1.088 108 R CB 0.885 31.179 30.300 -0.009 0.000 1.063 108 R HN 0.392 nan 8.270 nan 0.000 0.511 109 L N 2.450 123.669 121.223 -0.007 0.000 2.462 109 L HA -0.022 4.333 4.340 0.024 0.000 0.272 109 L C 0.857 177.722 176.870 -0.008 0.000 1.166 109 L CA 0.361 55.197 54.840 -0.006 0.000 0.880 109 L CB 0.352 42.400 42.059 -0.019 0.000 1.142 109 L HN 0.594 nan 8.230 nan 0.000 0.473 110 L N 5.010 126.234 121.223 0.001 0.000 2.189 110 L HA 0.361 4.715 4.340 0.024 0.000 0.199 110 L C 0.755 177.609 176.870 -0.027 0.000 1.074 110 L CA 1.110 55.948 54.840 -0.004 0.000 0.783 110 L CB -0.170 41.897 42.059 0.014 0.000 0.955 110 L HN 0.944 nan 8.230 nan 0.000 0.460 111 R N -2.396 118.082 120.500 -0.038 0.000 2.765 111 R HA 0.558 4.913 4.340 0.024 0.000 0.277 111 R C -0.893 175.318 176.300 -0.149 0.000 1.028 111 R CA -0.418 55.615 56.100 -0.112 0.000 0.860 111 R CB 0.103 30.300 30.300 -0.171 0.000 1.270 111 R HN -0.011 nan 8.270 nan 0.000 0.484 112 G N 0.086 108.760 108.800 -0.209 0.000 2.489 112 G HA2 0.664 4.638 3.960 0.024 0.000 0.327 112 G HA3 0.664 4.638 3.960 0.024 0.000 0.327 112 G C -1.210 173.496 174.900 -0.323 0.000 1.189 112 G CA -0.566 44.450 45.100 -0.140 0.000 0.962 112 G HN 0.539 nan 8.290 nan 0.000 0.486 113 H N -0.035 119.096 119.070 0.102 0.000 2.806 113 H HA 0.441 5.011 4.556 0.024 0.000 0.367 113 H C -1.650 173.789 175.328 0.185 0.000 1.136 113 H CA -0.516 55.601 56.048 0.115 0.000 1.178 113 H CB 3.105 32.924 29.762 0.095 0.000 1.718 113 H HN 0.505 nan 8.280 nan 0.000 0.540 114 D N 2.481 123.066 120.400 0.308 0.000 2.362 114 D HA 0.118 4.773 4.640 0.024 0.000 0.232 114 D C -0.981 175.525 176.300 0.343 0.000 1.329 114 D CA -0.301 53.894 54.000 0.324 0.000 0.944 114 D CB 1.018 41.973 40.800 0.258 0.000 1.471 114 D HN 0.523 nan 8.370 nan 0.000 0.533 115 Q N 0.658 120.651 119.800 0.323 0.000 2.387 115 Q HA 0.797 5.151 4.340 0.024 0.000 0.273 115 Q C -0.811 175.392 176.000 0.338 0.000 1.089 115 Q CA -0.934 55.061 55.803 0.319 0.000 0.824 115 Q CB 2.511 31.399 28.738 0.249 0.000 1.367 115 Q HN 0.152 nan 8.270 nan 0.000 0.443 116 S N 0.213 116.135 115.700 0.369 0.000 2.549 116 S HA 0.874 5.358 4.470 0.024 0.000 0.280 116 S C -1.447 173.379 174.600 0.376 0.000 1.109 116 S CA -0.743 57.692 58.200 0.391 0.000 0.905 116 S CB 1.881 65.368 63.200 0.479 0.000 1.081 116 S HN 0.683 nan 8.310 nan 0.000 0.477 117 A N 1.519 124.542 122.820 0.338 0.000 2.469 117 A HA 0.832 5.167 4.320 0.024 0.000 0.299 117 A C -2.123 175.649 177.584 0.313 0.000 1.098 117 A CA -0.557 51.670 52.037 0.318 0.000 0.737 117 A CB 1.296 20.432 19.000 0.226 0.000 1.312 117 A HN 0.774 nan 8.150 nan 0.000 0.414 118 Y N 0.946 121.320 120.300 0.124 0.000 2.338 118 Y HA 0.439 5.004 4.550 0.024 0.000 0.333 118 Y C -0.327 175.595 175.900 0.037 0.000 0.968 118 Y CA -0.954 57.161 58.100 0.026 0.000 1.123 118 Y CB 1.187 39.600 38.460 -0.079 0.000 1.165 118 Y HN 0.878 nan 8.280 nan 0.000 0.452 119 D N 4.501 124.684 120.400 -0.362 0.000 2.751 119 D HA -0.192 4.463 4.640 0.024 0.000 0.233 119 D C 1.205 177.437 176.300 -0.114 0.000 1.149 119 D CA 1.986 55.800 54.000 -0.311 0.000 0.682 119 D CB -1.155 39.365 40.800 -0.466 0.000 1.068 119 D HN 1.283 nan 8.370 nan 0.000 0.429 120 G N -0.864 107.922 108.800 -0.023 0.000 2.179 120 G HA2 -0.358 3.616 3.960 0.024 0.000 0.260 120 G HA3 -0.358 3.616 3.960 0.024 0.000 0.260 120 G C 0.254 175.187 174.900 0.054 0.000 0.977 120 G CA 0.743 45.855 45.100 0.020 0.000 0.641 120 G HN 0.485 nan 8.290 nan 0.000 0.533 121 K N 1.018 121.467 120.400 0.081 0.000 2.221 121 K HA 0.356 4.691 4.320 0.024 0.000 0.258 121 K C -0.574 176.142 176.600 0.193 0.000 0.944 121 K CA -0.968 55.388 56.287 0.116 0.000 0.823 121 K CB 1.402 33.961 32.500 0.098 0.000 1.113 121 K HN 0.137 nan 8.250 nan 0.000 0.431 122 D N 1.870 122.377 120.400 0.178 0.000 2.533 122 D HA -0.123 4.532 4.640 0.024 0.000 0.236 122 D C 0.028 176.496 176.300 0.281 0.000 1.137 122 D CA 1.041 55.170 54.000 0.215 0.000 0.867 122 D CB 0.562 41.458 40.800 0.160 0.000 1.170 122 D HN 0.547 nan 8.370 nan 0.000 0.474 123 Y N 3.227 123.631 120.300 0.174 0.000 2.583 123 Y HA 0.343 4.908 4.550 0.024 0.000 0.270 123 Y C 0.227 176.191 175.900 0.105 0.000 1.113 123 Y CA 0.139 58.337 58.100 0.163 0.000 1.307 123 Y CB 0.760 39.338 38.460 0.196 0.000 1.369 123 Y HN 0.409 nan 8.280 nan 0.000 0.506 124 I N 0.696 121.363 120.570 0.160 0.000 2.752 124 I HA 0.655 4.839 4.170 0.024 0.000 0.295 124 I C -1.854 174.448 176.117 0.308 0.000 1.219 124 I CA -0.988 60.357 61.300 0.075 0.000 1.030 124 I CB 2.016 39.926 38.000 -0.149 0.000 1.259 124 I HN 0.147 nan 8.210 nan 0.000 0.423 125 A N 6.143 129.181 122.820 0.364 0.000 2.475 125 A HA 0.694 5.028 4.320 0.024 0.000 0.301 125 A C -1.792 176.075 177.584 0.472 0.000 1.059 125 A CA -0.536 51.745 52.037 0.406 0.000 0.710 125 A CB 1.731 20.886 19.000 0.259 0.000 1.288 125 A HN 0.639 nan 8.150 nan 0.000 0.408 126 L N 2.034 123.463 121.223 0.343 0.000 2.331 126 L HA 0.335 4.689 4.340 0.024 0.000 0.278 126 L C 0.050 176.884 176.870 -0.059 0.000 1.106 126 L CA -0.136 54.651 54.840 -0.089 0.000 0.824 126 L CB 0.212 42.135 42.059 -0.226 0.000 1.142 126 L HN 0.711 nan 8.230 nan 0.000 0.443 127 N N 2.942 121.559 118.700 -0.138 0.000 2.354 127 N HA -0.019 4.735 4.740 0.024 0.000 0.246 127 N C 0.699 176.147 175.510 -0.104 0.000 1.285 127 N CA -0.075 52.929 53.050 -0.076 0.000 0.925 127 N CB 0.451 38.895 38.487 -0.072 0.000 1.174 127 N HN 0.731 nan 8.380 nan 0.000 0.478 128 E N 0.146 120.300 120.200 -0.077 0.000 2.267 128 E HA -0.218 4.147 4.350 0.024 0.000 0.197 128 E C 0.224 176.762 176.600 -0.103 0.000 0.998 128 E CA 1.182 57.523 56.400 -0.097 0.000 0.830 128 E CB 0.066 29.721 29.700 -0.075 0.000 0.751 128 E HN 0.550 nan 8.360 nan 0.000 0.491 129 D N 0.108 120.448 120.400 -0.100 0.000 2.371 129 D HA -0.170 4.485 4.640 0.024 0.000 0.221 129 D C 1.043 177.269 176.300 -0.124 0.000 0.986 129 D CA 0.386 54.327 54.000 -0.098 0.000 0.899 129 D CB -0.374 40.374 40.800 -0.086 0.000 0.902 129 D HN 0.361 nan 8.370 nan 0.000 0.530 130 L N -0.724 120.401 121.223 -0.164 0.000 4.001 130 L HA -0.256 4.098 4.340 0.024 0.000 0.413 130 L C 0.404 177.134 176.870 -0.233 0.000 1.185 130 L CA 0.659 55.381 54.840 -0.196 0.000 0.963 130 L CB -2.374 39.610 42.059 -0.126 0.000 1.976 130 L HN 0.115 nan 8.230 nan 0.000 0.939 131 S N -2.570 112.974 115.700 -0.259 0.000 2.648 131 S HA 0.167 4.651 4.470 0.024 0.000 0.270 131 S C 0.476 174.902 174.600 -0.291 0.000 1.082 131 S CA 0.338 58.402 58.200 -0.228 0.000 1.116 131 S CB 1.129 64.255 63.200 -0.123 0.000 1.040 131 S HN 0.598 nan 8.310 nan 0.000 0.572 132 S N 0.060 115.550 115.700 -0.350 0.000 2.671 132 S HA 0.818 5.302 4.470 0.024 0.000 0.299 132 S C -1.638 172.709 174.600 -0.422 0.000 1.116 132 S CA -0.909 57.118 58.200 -0.289 0.000 0.912 132 S CB 1.191 64.339 63.200 -0.088 0.000 1.130 132 S HN 0.372 nan 8.310 nan 0.000 0.501 133 W N -0.034 121.299 121.300 0.055 0.000 2.719 133 W HA 0.639 5.314 4.660 0.024 0.000 0.352 133 W C -0.509 176.025 176.519 0.025 0.000 1.085 133 W CA -0.631 56.752 57.345 0.063 0.000 1.187 133 W CB 1.954 31.465 29.460 0.084 0.000 1.417 133 W HN 0.565 nan 8.180 nan 0.000 0.557 134 T N 2.168 116.901 114.554 0.298 0.000 2.833 134 T HA 0.623 4.987 4.350 0.024 0.000 0.297 134 T C -0.477 174.283 174.700 0.099 0.000 1.015 134 T CA -0.464 61.726 62.100 0.150 0.000 0.963 134 T CB 0.677 69.612 68.868 0.113 0.000 0.955 134 T HN 0.498 nan 8.240 nan 0.000 0.449 135 A N 2.102 124.926 122.820 0.007 0.000 2.301 135 A HA 0.785 5.119 4.320 0.024 0.000 0.312 135 A C 1.336 178.862 177.584 -0.096 0.000 1.182 135 A CA -0.497 51.464 52.037 -0.127 0.000 0.826 135 A CB 0.598 19.469 19.000 -0.215 0.000 1.134 135 A HN 0.939 nan 8.150 nan 0.000 0.501 136 A N 1.905 124.654 122.820 -0.117 0.000 2.014 136 A HA 0.303 4.637 4.320 0.024 0.000 0.218 136 A C 0.636 178.209 177.584 -0.018 0.000 1.163 136 A CA 1.809 53.831 52.037 -0.026 0.000 0.652 136 A CB -0.401 18.623 19.000 0.041 0.000 0.808 136 A HN 0.971 nan 8.150 nan 0.000 0.449 137 D N -5.002 115.354 120.400 -0.074 0.000 2.768 137 D HA 0.245 4.900 4.640 0.024 0.000 0.327 137 D C 0.584 176.809 176.300 -0.126 0.000 1.302 137 D CA 0.246 54.222 54.000 -0.039 0.000 0.897 137 D CB -0.190 40.657 40.800 0.078 0.000 1.420 137 D HN -0.044 nan 8.370 nan 0.000 0.494 138 T N -3.212 111.277 114.554 -0.108 0.000 3.007 138 T HA 0.053 4.417 4.350 0.024 0.000 0.270 138 T C 1.720 176.248 174.700 -0.287 0.000 1.107 138 T CA 1.160 63.157 62.100 -0.170 0.000 1.118 138 T CB -0.507 68.286 68.868 -0.125 0.000 0.889 138 T HN 0.555 nan 8.240 nan 0.000 0.506 139 A N 1.740 124.364 122.820 -0.328 0.000 1.874 139 A HA 0.542 4.877 4.320 0.024 0.000 0.214 139 A C 2.793 180.075 177.584 -0.504 0.000 1.189 139 A CA 1.225 52.959 52.037 -0.506 0.000 0.615 139 A CB -1.301 17.198 19.000 -0.836 0.000 0.830 139 A HN 0.670 nan 8.150 nan 0.000 0.443 140 A N -0.550 121.942 122.820 -0.547 0.000 2.019 140 A HA -0.194 4.141 4.320 0.024 0.000 0.219 140 A C 2.035 179.238 177.584 -0.634 0.000 1.164 140 A CA 1.595 53.048 52.037 -0.974 0.000 0.644 140 A CB -0.542 17.780 19.000 -1.131 0.000 0.805 140 A HN 0.659 nan 8.150 nan 0.000 0.449 141 Q N -0.639 118.889 119.800 -0.453 0.000 2.226 141 Q HA -0.115 4.240 4.340 0.024 0.000 0.204 141 Q C 1.789 177.552 176.000 -0.396 0.000 0.975 141 Q CA 1.021 56.613 55.803 -0.351 0.000 0.866 141 Q CB -0.206 28.382 28.738 -0.249 0.000 0.915 141 Q HN 0.612 nan 8.270 nan 0.000 0.440 142 I N 0.219 120.478 120.570 -0.518 0.000 2.202 142 I HA -0.202 3.983 4.170 0.024 0.000 0.242 142 I C 2.096 177.901 176.117 -0.519 0.000 1.091 142 I CA 1.456 62.419 61.300 -0.563 0.000 1.368 142 I CB -1.394 36.027 38.000 -0.965 0.000 1.058 142 I HN 0.176 nan 8.210 nan 0.000 0.410 143 T N 0.484 114.682 114.554 -0.592 0.000 2.746 143 T HA -0.245 4.119 4.350 0.024 0.000 0.267 143 T C 1.870 176.046 174.700 -0.873 0.000 1.039 143 T CA 1.543 63.208 62.100 -0.726 0.000 1.142 143 T CB -0.225 68.189 68.868 -0.757 0.000 0.866 143 T HN 0.374 nan 8.240 nan 0.000 0.444 144 Q N 0.786 120.173 119.800 -0.688 0.000 2.030 144 Q HA -0.154 4.201 4.340 0.024 0.000 0.204 144 Q C 2.487 178.309 176.000 -0.297 0.000 0.986 144 Q CA 1.458 56.938 55.803 -0.538 0.000 0.843 144 Q CB -0.047 28.502 28.738 -0.314 0.000 0.904 144 Q HN 0.425 nan 8.270 nan 0.000 0.420 145 R N 0.166 120.524 120.500 -0.236 0.000 2.096 145 R HA -0.133 4.222 4.340 0.024 0.000 0.235 145 R C 2.425 178.676 176.300 -0.081 0.000 1.127 145 R CA 1.470 57.496 56.100 -0.124 0.000 0.968 145 R CB -0.200 30.022 30.300 -0.130 0.000 0.861 145 R HN 0.219 nan 8.270 nan 0.000 0.440 146 K N -0.065 120.255 120.400 -0.133 0.000 2.097 146 K HA -0.157 4.178 4.320 0.024 0.000 0.205 146 K C 1.544 178.234 176.600 0.150 0.000 1.050 146 K CA 1.127 57.401 56.287 -0.021 0.000 0.938 146 K CB 0.034 32.502 32.500 -0.054 0.000 0.718 146 K HN 0.140 nan 8.250 nan 0.000 0.442 147 W N 1.826 123.011 121.300 -0.191 0.000 2.436 147 W HA 0.009 4.684 4.660 0.025 0.000 0.284 147 W C 1.712 178.224 176.519 -0.011 0.000 1.225 147 W CA 0.498 57.734 57.345 -0.182 0.000 1.271 147 W CB -0.428 28.722 29.460 -0.517 0.000 1.114 147 W HN 0.239 nan 8.180 nan 0.000 0.559 148 E N -0.102 120.227 120.200 0.214 0.000 2.107 148 E HA -0.086 4.278 4.350 0.024 0.000 0.191 148 E C 2.323 179.008 176.600 0.142 0.000 0.982 148 E CA 1.257 57.792 56.400 0.226 0.000 0.809 148 E CB -0.346 29.459 29.700 0.174 0.000 0.756 148 E HN 0.094 nan 8.360 nan 0.000 0.459 149 A N 1.269 124.148 122.820 0.097 0.000 1.969 149 A HA -0.001 4.333 4.320 0.024 0.000 0.218 149 A C 2.221 179.845 177.584 0.067 0.000 1.169 149 A CA 1.443 53.519 52.037 0.065 0.000 0.635 149 A CB -0.260 18.764 19.000 0.040 0.000 0.810 149 A HN 0.250 nan 8.150 nan 0.000 0.445 150 A N -1.457 121.416 122.820 0.087 0.000 2.275 150 A HA 0.302 4.637 4.320 0.024 0.000 0.212 150 A C 0.841 178.457 177.584 0.054 0.000 1.201 150 A CA 0.040 52.113 52.037 0.059 0.000 0.843 150 A CB -0.121 18.910 19.000 0.052 0.000 0.873 150 A HN 0.346 nan 8.150 nan 0.000 0.492 151 R N -1.359 119.197 120.500 0.093 0.000 3.416 151 R HA -0.154 4.201 4.340 0.024 0.000 0.263 151 R C 0.764 177.115 176.300 0.085 0.000 1.053 151 R CA 0.811 56.968 56.100 0.095 0.000 0.705 151 R CB -2.908 27.422 30.300 0.051 0.000 1.124 151 R HN 0.368 nan 8.270 nan 0.000 0.444 152 V N -0.113 119.872 119.914 0.119 0.000 2.427 152 V HA -0.249 3.885 4.120 0.024 0.000 0.248 152 V C 2.642 178.829 176.094 0.155 0.000 1.051 152 V CA 2.253 64.573 62.300 0.033 0.000 1.048 152 V CB -0.423 31.271 31.823 -0.215 0.000 0.666 152 V HN 0.631 nan 8.190 nan 0.000 0.456 153 A N 0.045 123.067 122.820 0.337 0.000 1.948 153 A HA -0.282 4.053 4.320 0.024 0.000 0.220 153 A C 2.097 179.667 177.584 -0.023 0.000 1.177 153 A CA 2.149 54.224 52.037 0.064 0.000 0.636 153 A CB -0.486 18.426 19.000 -0.146 0.000 0.815 153 A HN 0.578 nan 8.150 nan 0.000 0.449 154 E N -0.065 120.143 120.200 0.014 0.000 2.110 154 E HA -0.189 4.175 4.350 0.024 0.000 0.193 154 E C 2.251 178.848 176.600 -0.004 0.000 0.988 154 E CA 1.553 57.950 56.400 -0.005 0.000 0.804 154 E CB -0.221 29.483 29.700 0.007 0.000 0.745 154 E HN 0.789 nan 8.360 nan 0.000 0.458 155 Q N -0.062 119.734 119.800 -0.007 0.000 2.079 155 Q HA -0.053 4.302 4.340 0.024 0.000 0.200 155 Q C 2.100 178.102 176.000 0.002 0.000 0.974 155 Q CA 0.767 56.559 55.803 -0.019 0.000 0.840 155 Q CB -0.012 28.687 28.738 -0.064 0.000 0.898 155 Q HN 0.098 nan 8.270 nan 0.000 0.430 156 R N 0.885 121.378 120.500 -0.012 0.000 2.073 156 R HA -0.109 4.246 4.340 0.024 0.000 0.234 156 R C 2.151 178.490 176.300 0.064 0.000 1.134 156 R CA 1.338 57.450 56.100 0.019 0.000 0.952 156 R CB -0.726 29.569 30.300 -0.008 0.000 0.850 156 R HN 0.288 nan 8.270 nan 0.000 0.433 157 R N 0.766 121.265 120.500 -0.000 0.000 2.073 157 R HA -0.084 4.270 4.340 0.024 0.000 0.234 157 R C 2.136 178.446 176.300 0.016 0.000 1.134 157 R CA 1.632 57.725 56.100 -0.012 0.000 0.952 157 R CB -0.294 29.978 30.300 -0.047 0.000 0.850 157 R HN 0.209 nan 8.270 nan 0.000 0.433 158 A N 0.239 123.078 122.820 0.031 0.000 1.908 158 A HA -0.246 4.089 4.320 0.024 0.000 0.218 158 A C 2.040 179.672 177.584 0.079 0.000 1.181 158 A CA 1.573 53.635 52.037 0.042 0.000 0.627 158 A CB -0.917 18.108 19.000 0.042 0.000 0.818 158 A HN 0.675 nan 8.150 nan 0.000 0.445 159 Y N 0.381 120.682 120.300 0.001 0.000 2.133 159 Y HA -0.091 4.473 4.550 0.023 0.000 0.287 159 Y C 1.933 177.876 175.900 0.072 0.000 1.134 159 Y CA 1.739 59.858 58.100 0.032 0.000 1.133 159 Y CB -0.472 37.990 38.460 0.004 0.000 0.987 159 Y HN 0.185 nan 8.280 nan 0.000 0.502 160 L N 0.213 121.363 121.223 -0.121 0.000 2.079 160 L HA -0.218 4.136 4.340 0.024 0.000 0.210 160 L C 2.149 178.929 176.870 -0.150 0.000 1.081 160 L CA 1.925 56.658 54.840 -0.179 0.000 0.752 160 L CB -0.475 41.593 42.059 0.015 0.000 0.896 160 L HN 0.321 nan 8.230 nan 0.000 0.433 161 E N -0.827 119.320 120.200 -0.089 0.000 2.400 161 E HA 0.016 4.381 4.350 0.024 0.000 0.195 161 E C 1.631 178.195 176.600 -0.061 0.000 1.012 161 E CA 0.444 56.806 56.400 -0.063 0.000 0.875 161 E CB 0.296 29.971 29.700 -0.040 0.000 0.859 161 E HN 0.533 nan 8.360 nan 0.000 0.498 162 G N 0.882 109.640 108.800 -0.069 0.000 2.601 162 G HA2 0.032 4.007 3.960 0.024 0.000 0.214 162 G HA3 0.032 4.007 3.960 0.024 0.000 0.214 162 G C 1.207 176.095 174.900 -0.020 0.000 2.067 162 G CA -0.356 44.727 45.100 -0.028 0.000 0.774 162 G HN -0.021 nan 8.290 nan 0.000 0.729 163 L N 0.265 121.515 121.223 0.045 0.000 2.081 163 L HA -0.179 4.176 4.340 0.024 0.000 0.212 163 L C 2.991 179.941 176.870 0.132 0.000 1.080 163 L CA 1.123 56.088 54.840 0.209 0.000 0.754 163 L CB -0.495 41.773 42.059 0.349 0.000 0.893 163 L HN 0.478 nan 8.230 nan 0.000 0.433 164 c N -0.525 117.888 118.600 -0.311 0.000 2.413 164 c HA -0.149 4.435 4.570 0.024 0.000 0.277 164 c C 2.791 176.873 174.090 -0.013 0.000 1.228 164 c CA 1.074 57.240 56.329 -0.272 0.000 1.731 164 c CB -0.467 41.685 42.510 -0.596 0.000 2.042 164 c HN 0.368 nan 8.230 nan 0.000 0.468 165 V N 1.169 121.048 119.914 -0.057 0.000 2.358 165 V HA -0.131 4.003 4.120 0.024 0.000 0.246 165 V C 2.652 178.720 176.094 -0.044 0.000 1.047 165 V CA 2.098 64.381 62.300 -0.028 0.000 1.035 165 V CB -0.752 31.047 31.823 -0.041 0.000 0.658 165 V HN 0.524 nan 8.190 nan 0.000 0.452 166 E N -0.783 119.388 120.200 -0.049 0.000 2.051 166 E HA -0.240 4.125 4.350 0.024 0.000 0.192 166 E C 1.983 178.420 176.600 -0.271 0.000 0.991 166 E CA 1.632 57.944 56.400 -0.146 0.000 0.799 166 E CB -0.367 29.247 29.700 -0.143 0.000 0.748 166 E HN 0.778 nan 8.360 nan 0.000 0.449 167 W N 0.801 121.981 121.300 -0.200 0.000 2.436 167 W HA -0.060 4.612 4.660 0.020 0.000 0.284 167 W C 2.234 178.327 176.519 -0.709 0.000 1.225 167 W CA 0.336 57.417 57.345 -0.440 0.000 1.271 167 W CB -0.531 28.764 29.460 -0.274 0.000 1.114 167 W HN 0.104 nan 8.180 nan 0.000 0.559 168 L N 1.158 122.311 121.223 -0.117 0.000 2.046 168 L HA -0.130 4.224 4.340 0.024 0.000 0.208 168 L C 2.234 179.013 176.870 -0.153 0.000 1.077 168 L CA 1.908 56.719 54.840 -0.049 0.000 0.747 168 L CB -0.816 41.291 42.059 0.079 0.000 0.896 168 L HN -0.075 nan 8.230 nan 0.000 0.432 169 R N -0.751 119.648 120.500 -0.169 0.000 2.096 169 R HA -0.166 4.189 4.340 0.024 0.000 0.235 169 R C 2.466 178.625 176.300 -0.234 0.000 1.127 169 R CA 1.579 57.573 56.100 -0.177 0.000 0.968 169 R CB -0.464 29.745 30.300 -0.152 0.000 0.861 169 R HN 0.415 nan 8.270 nan 0.000 0.440 170 R N 0.154 120.453 120.500 -0.335 0.000 2.073 170 R HA -0.182 4.172 4.340 0.024 0.000 0.234 170 R C 1.729 177.911 176.300 -0.197 0.000 1.134 170 R CA 1.622 57.521 56.100 -0.335 0.000 0.952 170 R CB -0.227 29.748 30.300 -0.542 0.000 0.850 170 R HN 0.190 nan 8.270 nan 0.000 0.433 171 Y N 0.991 121.187 120.300 -0.173 0.000 2.181 171 Y HA -0.147 4.417 4.550 0.022 0.000 0.288 171 Y C 2.212 177.754 175.900 -0.596 0.000 1.146 171 Y CA 0.792 58.674 58.100 -0.364 0.000 1.164 171 Y CB -0.741 37.473 38.460 -0.410 0.000 0.982 171 Y HN 0.051 nan 8.280 nan 0.000 0.515 172 L N -0.314 120.726 121.223 -0.306 0.000 2.127 172 L HA -0.217 4.137 4.340 0.024 0.000 0.211 172 L C 2.470 179.150 176.870 -0.316 0.000 1.089 172 L CA 1.746 56.353 54.840 -0.388 0.000 0.757 172 L CB -0.363 41.482 42.059 -0.358 0.000 0.899 172 L HN 0.156 nan 8.230 nan 0.000 0.434 173 E N 0.498 120.560 120.200 -0.231 0.000 2.033 173 E HA -0.157 4.208 4.350 0.024 0.000 0.189 173 E C 1.906 178.418 176.600 -0.147 0.000 0.979 173 E CA 1.215 57.516 56.400 -0.166 0.000 0.802 173 E CB -0.067 29.553 29.700 -0.133 0.000 0.763 173 E HN 0.268 nan 8.360 nan 0.000 0.449 174 N N -0.145 118.478 118.700 -0.128 0.000 2.223 174 N HA -0.064 4.691 4.740 0.024 0.000 0.185 174 N C 1.114 176.571 175.510 -0.088 0.000 1.016 174 N CA 1.436 54.462 53.050 -0.041 0.000 0.863 174 N CB -0.273 38.271 38.487 0.094 0.000 0.983 174 N HN 0.277 nan 8.380 nan 0.000 0.429 175 G N 0.580 109.150 108.800 -0.384 0.000 3.805 175 G HA2 0.036 4.010 3.960 0.024 0.000 0.290 175 G HA3 0.036 4.010 3.960 0.024 0.000 0.290 175 G C 1.135 175.808 174.900 -0.377 0.000 1.077 175 G CA -0.298 44.472 45.100 -0.551 0.000 0.852 175 G HN 0.330 nan 8.290 nan 0.000 0.531 176 K N 0.515 120.772 120.400 -0.239 0.000 2.160 176 K HA -0.126 4.208 4.320 0.024 0.000 0.206 176 K C 1.456 178.001 176.600 -0.091 0.000 1.047 176 K CA 1.422 57.611 56.287 -0.163 0.000 0.930 176 K CB -0.129 32.304 32.500 -0.113 0.000 0.720 176 K HN 0.327 nan 8.250 nan 0.000 0.450 177 E N 0.525 120.688 120.200 -0.061 0.000 2.265 177 E HA -0.128 4.237 4.350 0.024 0.000 0.196 177 E C 1.535 178.125 176.600 -0.016 0.000 0.996 177 E CA 1.723 58.112 56.400 -0.019 0.000 0.832 177 E CB 0.056 29.758 29.700 0.003 0.000 0.756 177 E HN 0.750 nan 8.360 nan 0.000 0.491 178 T N -2.297 112.229 114.554 -0.047 0.000 3.174 178 T HA 0.121 4.486 4.350 0.024 0.000 0.252 178 T C 1.941 176.595 174.700 -0.077 0.000 0.984 178 T CA -0.364 61.699 62.100 -0.060 0.000 1.113 178 T CB -0.412 68.439 68.868 -0.030 0.000 1.088 178 T HN -0.024 nan 8.240 nan 0.000 0.442 179 L N 0.933 122.084 121.223 -0.120 0.000 2.131 179 L HA 0.038 4.392 4.340 0.024 0.000 0.210 179 L C 2.178 179.087 176.870 0.065 0.000 1.092 179 L CA 1.324 56.127 54.840 -0.062 0.000 0.759 179 L CB -0.578 41.292 42.059 -0.315 0.000 0.903 179 L HN 0.365 nan 8.230 nan 0.000 0.435 180 Q N -0.163 119.640 119.800 0.005 0.000 2.201 180 Q HA 0.175 4.529 4.340 0.024 0.000 0.236 180 Q C 0.028 176.105 176.000 0.129 0.000 0.857 180 Q CA -0.089 55.773 55.803 0.099 0.000 1.025 180 Q CB 0.640 29.383 28.738 0.008 0.000 1.124 180 Q HN 0.228 nan 8.270 nan 0.000 0.473 181 R N 0.866 121.457 120.500 0.151 0.000 2.409 181 R HA 0.574 4.928 4.340 0.024 0.000 0.313 181 R C -1.420 175.038 176.300 0.264 0.000 0.953 181 R CA -0.255 55.937 56.100 0.153 0.000 0.849 181 R CB 1.249 31.603 30.300 0.089 0.000 1.171 181 R HN 0.094 nan 8.270 nan 0.000 0.458 182 A N 4.155 127.130 122.820 0.259 0.000 2.260 182 A HA 0.308 4.643 4.320 0.024 0.000 0.308 182 A C -0.928 176.851 177.584 0.324 0.000 1.254 182 A CA -0.658 51.587 52.037 0.347 0.000 0.874 182 A CB 0.660 19.812 19.000 0.253 0.000 1.153 182 A HN 0.709 nan 8.150 nan 0.000 0.527 183 D N 5.013 125.649 120.400 0.394 0.000 2.329 183 D HA 0.353 5.008 4.640 0.024 0.000 0.232 183 D C -2.400 174.039 176.300 0.232 0.000 1.088 183 D CA -1.022 53.143 54.000 0.275 0.000 0.835 183 D CB 1.582 42.533 40.800 0.251 0.000 1.078 183 D HN 0.341 nan 8.370 nan 0.000 0.495 184 P HA 0.146 nan 4.420 nan 0.000 0.272 184 P C -2.598 174.698 177.300 -0.006 0.000 1.223 184 P CA -1.186 61.936 63.100 0.037 0.000 0.784 184 P CB 0.211 31.965 31.700 0.089 0.000 0.923 185 P HA 0.207 nan 4.420 nan 0.000 0.278 185 P C -0.610 176.745 177.300 0.091 0.000 1.238 185 P CA -0.135 62.991 63.100 0.043 0.000 0.794 185 P CB 0.785 32.370 31.700 -0.192 0.000 0.955 186 K N 1.540 122.040 120.400 0.168 0.000 2.248 186 K HA 0.402 4.737 4.320 0.024 0.000 0.281 186 K C 0.509 177.238 176.600 0.215 0.000 1.054 186 K CA -0.341 56.037 56.287 0.152 0.000 0.903 186 K CB 0.705 33.288 32.500 0.138 0.000 1.077 186 K HN 0.495 nan 8.250 nan 0.000 0.474 187 T N 0.123 114.789 114.554 0.188 0.000 2.912 187 T HA 0.521 4.886 4.350 0.024 0.000 0.288 187 T C -0.597 174.289 174.700 0.311 0.000 1.030 187 T CA -0.893 61.344 62.100 0.230 0.000 1.020 187 T CB 1.471 70.400 68.868 0.101 0.000 1.056 187 T HN 0.812 nan 8.240 nan 0.000 0.480 188 H N -1.087 118.091 119.070 0.180 0.000 3.024 188 H HA 0.553 5.124 4.556 0.024 0.000 0.324 188 H C -2.279 173.221 175.328 0.285 0.000 1.347 188 H CA -0.888 55.268 56.048 0.180 0.000 1.182 188 H CB 0.848 30.686 29.762 0.128 0.000 1.889 188 H HN 0.587 nan 8.280 nan 0.000 0.528 189 V N 2.239 122.305 119.914 0.253 0.000 2.495 189 V HA 0.449 4.583 4.120 0.024 0.000 0.298 189 V C 0.433 176.733 176.094 0.343 0.000 1.031 189 V CA -0.157 62.317 62.300 0.289 0.000 0.871 189 V CB 1.565 33.631 31.823 0.405 0.000 0.988 189 V HN 1.017 nan 8.190 nan 0.000 0.432 190 T N 0.612 115.312 114.554 0.243 0.000 2.918 190 T HA 0.540 4.904 4.350 0.024 0.000 0.286 190 T C -0.693 173.844 174.700 -0.272 0.000 1.026 190 T CA -0.632 61.513 62.100 0.074 0.000 1.031 190 T CB 1.794 70.737 68.868 0.126 0.000 1.046 190 T HN 0.715 nan 8.240 nan 0.000 0.479 191 H N 1.304 119.969 119.070 -0.675 0.000 2.547 191 H HA 0.311 4.882 4.556 0.024 0.000 0.342 191 H C -1.152 173.650 175.328 -0.877 0.000 1.048 191 H CA -0.570 54.931 56.048 -0.910 0.000 1.204 191 H CB 0.984 29.909 29.762 -1.395 0.000 1.493 191 H HN 0.755 nan 8.280 nan 0.000 0.511 192 H N 5.563 124.287 119.070 -0.576 0.000 2.991 192 H HA 0.229 4.800 4.556 0.024 0.000 0.304 192 H C -2.619 172.455 175.328 -0.424 0.000 1.040 192 H CA -1.806 54.036 56.048 -0.343 0.000 1.410 192 H CB 1.512 31.128 29.762 -0.244 0.000 1.529 192 H HN 0.442 nan 8.280 nan 0.000 0.509 193 P HA -0.086 nan 4.420 nan 0.000 0.265 193 P C 0.955 178.170 177.300 -0.141 0.000 1.193 193 P CA 0.166 63.158 63.100 -0.181 0.000 0.765 193 P CB 1.595 33.272 31.700 -0.038 0.000 0.823 194 V N 2.032 121.841 119.914 -0.176 0.000 3.212 194 V HA 0.122 4.257 4.120 0.024 0.000 0.244 194 V C 0.493 176.507 176.094 -0.132 0.000 1.151 194 V CA 1.866 64.076 62.300 -0.151 0.000 1.119 194 V CB 0.238 31.952 31.823 -0.182 0.000 0.838 194 V HN 0.783 nan 8.190 nan 0.000 0.470 195 S N -1.895 113.709 115.700 -0.160 0.000 2.757 195 S HA 0.353 4.837 4.470 0.024 0.000 0.285 195 S C -0.022 174.526 174.600 -0.087 0.000 1.196 195 S CA 0.027 58.153 58.200 -0.122 0.000 0.856 195 S CB 0.892 63.983 63.200 -0.182 0.000 1.212 195 S HN 0.077 nan 8.310 nan 0.000 0.516 196 D N 0.909 121.316 120.400 0.012 0.000 2.264 196 D HA -0.016 4.639 4.640 0.024 0.000 0.208 196 D C 1.258 177.619 176.300 0.101 0.000 0.966 196 D CA 1.653 55.695 54.000 0.069 0.000 0.864 196 D CB -0.260 40.607 40.800 0.111 0.000 0.933 196 D HN 0.768 nan 8.370 nan 0.000 0.499 197 H N -1.616 117.445 119.070 -0.015 0.000 2.923 197 H HA 0.432 5.003 4.556 0.024 0.000 0.268 197 H C -0.138 175.170 175.328 -0.034 0.000 1.148 197 H CA -0.200 55.840 56.048 -0.015 0.000 1.146 197 H CB 0.707 30.463 29.762 -0.009 0.000 1.607 197 H HN -0.006 nan 8.280 nan 0.000 0.566 198 E N 0.630 120.601 120.200 -0.382 0.000 2.367 198 E HA 0.742 5.107 4.350 0.024 0.000 0.273 198 E C -1.346 175.082 176.600 -0.285 0.000 0.903 198 E CA -1.131 55.073 56.400 -0.328 0.000 0.764 198 E CB 2.931 32.384 29.700 -0.412 0.000 1.252 198 E HN 0.353 nan 8.360 nan 0.000 0.446 199 A N 1.146 123.768 122.820 -0.330 0.000 2.549 199 A HA 0.628 4.963 4.320 0.024 0.000 0.297 199 A C -0.886 176.382 177.584 -0.526 0.000 1.061 199 A CA -0.645 51.110 52.037 -0.470 0.000 0.690 199 A CB 1.928 20.536 19.000 -0.654 0.000 1.287 199 A HN 0.400 nan 8.150 nan 0.000 0.402 200 T N 2.139 116.383 114.554 -0.517 0.000 2.799 200 T HA 0.547 4.912 4.350 0.024 0.000 0.286 200 T C -0.380 174.012 174.700 -0.514 0.000 0.973 200 T CA 0.016 61.861 62.100 -0.426 0.000 1.035 200 T CB 0.239 68.962 68.868 -0.241 0.000 0.932 200 T HN 0.412 nan 8.240 nan 0.000 0.469 201 L N 3.761 124.672 121.223 -0.520 0.000 2.305 201 L HA 0.562 4.917 4.340 0.024 0.000 0.284 201 L C 0.288 177.072 176.870 -0.143 0.000 1.013 201 L CA -0.720 53.860 54.840 -0.433 0.000 0.819 201 L CB 1.421 43.053 42.059 -0.712 0.000 1.227 201 L HN 0.421 nan 8.230 nan 0.000 0.417 202 R N 2.925 123.463 120.500 0.063 0.000 2.393 202 R HA 0.419 4.773 4.340 0.024 0.000 0.315 202 R C -1.224 175.207 176.300 0.218 0.000 0.952 202 R CA -0.414 55.746 56.100 0.100 0.000 0.842 202 R CB 1.609 31.807 30.300 -0.171 0.000 1.163 202 R HN 0.663 nan 8.270 nan 0.000 0.450 203 c N 6.616 125.365 118.600 0.249 0.000 2.285 203 c HA 0.528 5.112 4.570 0.024 0.000 0.335 203 c C -0.915 173.126 174.090 -0.083 0.000 1.267 203 c CA -0.618 55.734 56.329 0.039 0.000 1.762 203 c CB -0.604 41.730 42.510 -0.293 0.000 2.365 203 c HN 0.876 nan 8.230 nan 0.000 0.527 204 W N 4.062 125.304 121.300 -0.098 0.000 2.512 204 W HA 0.621 5.296 4.660 0.024 0.000 0.335 204 W C -0.033 176.529 176.519 0.071 0.000 1.088 204 W CA -0.402 56.938 57.345 -0.008 0.000 1.236 204 W CB 1.387 30.719 29.460 -0.212 0.000 1.307 204 W HN 0.877 nan 8.180 nan 0.000 0.567 205 A N 4.160 127.240 122.820 0.434 0.000 2.385 205 A HA 0.838 5.173 4.320 0.024 0.000 0.290 205 A C -1.500 176.456 177.584 0.619 0.000 1.094 205 A CA -0.559 51.691 52.037 0.355 0.000 0.729 205 A CB 0.486 19.530 19.000 0.073 0.000 1.194 205 A HN 0.661 nan 8.150 nan 0.000 0.442 206 L N 1.184 122.726 121.223 0.530 0.000 2.371 206 L HA 0.754 5.108 4.340 0.024 0.000 0.262 206 L C 1.179 178.247 176.870 0.329 0.000 1.006 206 L CA -0.334 54.764 54.840 0.430 0.000 0.818 206 L CB 2.127 44.379 42.059 0.322 0.000 1.354 206 L HN 1.270 nan 8.230 nan 0.000 0.415 207 G N 1.477 110.369 108.800 0.154 0.000 2.225 207 G HA2 -0.300 3.674 3.960 0.024 0.000 0.267 207 G HA3 -0.300 3.674 3.960 0.024 0.000 0.267 207 G C -0.273 174.719 174.900 0.154 0.000 1.024 207 G CA 0.656 45.812 45.100 0.094 0.000 0.784 207 G HN 0.538 nan 8.290 nan 0.000 0.507 208 F N -1.485 118.537 119.950 0.120 0.000 2.403 208 F HA 0.859 5.401 4.527 0.025 0.000 0.326 208 F C -0.185 175.821 175.800 0.344 0.000 1.081 208 F CA -2.739 55.299 58.000 0.064 0.000 1.041 208 F CB 1.171 39.998 39.000 -0.288 0.000 1.234 208 F HN 0.175 nan 8.300 nan 0.000 0.503 209 Y N 2.936 123.509 120.300 0.456 0.000 2.442 209 Y HA 0.465 5.030 4.550 0.025 0.000 0.330 209 Y C -2.911 173.308 175.900 0.531 0.000 1.100 209 Y CA -2.351 56.043 58.100 0.490 0.000 1.034 209 Y CB 2.314 40.972 38.460 0.330 0.000 1.285 209 Y HN 0.541 nan 8.280 nan 0.000 0.440 210 P HA 0.174 nan 4.420 nan 0.000 0.286 210 P C -0.072 177.164 177.300 -0.107 0.000 1.293 210 P CA 0.486 63.141 63.100 -0.742 0.000 0.770 210 P CB 0.955 32.279 31.700 -0.627 0.000 1.206 211 A N -0.874 121.633 122.820 -0.522 0.000 1.969 211 A HA -0.120 4.214 4.320 0.024 0.000 0.218 211 A C 1.166 178.719 177.584 -0.051 0.000 1.169 211 A CA 1.091 52.759 52.037 -0.614 0.000 0.635 211 A CB -1.187 16.977 19.000 -1.393 0.000 0.810 211 A HN 0.593 nan 8.150 nan 0.000 0.445 212 E N -0.007 120.118 120.200 -0.125 0.000 2.493 212 E HA 0.333 4.697 4.350 0.024 0.000 0.255 212 E C -0.532 176.048 176.600 -0.033 0.000 0.999 212 E CA 0.518 56.861 56.400 -0.096 0.000 0.934 212 E CB -0.098 29.508 29.700 -0.157 0.000 0.940 212 E HN 0.425 nan 8.360 nan 0.000 0.473 213 I N 2.936 123.480 120.570 -0.043 0.000 2.908 213 I HA 0.319 4.504 4.170 0.024 0.000 0.300 213 I C -1.347 174.710 176.117 -0.099 0.000 1.385 213 I CA -0.415 60.831 61.300 -0.091 0.000 1.004 213 I CB 2.281 40.095 38.000 -0.311 0.000 1.309 213 I HN 0.416 nan 8.210 nan 0.000 0.449 214 T N 6.641 121.134 114.554 -0.100 0.000 2.815 214 T HA 0.580 4.945 4.350 0.024 0.000 0.289 214 T C -1.132 173.515 174.700 -0.089 0.000 1.000 214 T CA -0.280 61.773 62.100 -0.079 0.000 0.958 214 T CB 1.203 70.036 68.868 -0.059 0.000 0.944 214 T HN 0.314 nan 8.240 nan 0.000 0.442 215 L N 4.693 125.865 121.223 -0.086 0.000 2.372 215 L HA 0.738 5.093 4.340 0.024 0.000 0.274 215 L C -0.144 176.679 176.870 -0.079 0.000 0.988 215 L CA 0.022 54.800 54.840 -0.104 0.000 0.833 215 L CB 1.501 43.493 42.059 -0.111 0.000 1.236 215 L HN 0.844 nan 8.230 nan 0.000 0.410 216 T N -0.284 114.217 114.554 -0.088 0.000 2.883 216 T HA 0.605 4.969 4.350 0.024 0.000 0.301 216 T C -1.141 173.546 174.700 -0.022 0.000 1.158 216 T CA -0.673 61.417 62.100 -0.017 0.000 1.007 216 T CB 1.006 69.878 68.868 0.008 0.000 1.186 216 T HN 0.447 nan 8.240 nan 0.000 0.499 217 W N 0.681 122.057 121.300 0.127 0.000 2.606 217 W HA 0.631 5.306 4.660 0.024 0.000 0.332 217 W C 0.088 176.697 176.519 0.149 0.000 1.052 217 W CA -0.576 56.882 57.345 0.187 0.000 1.223 217 W CB 2.027 31.602 29.460 0.191 0.000 1.383 217 W HN 0.655 nan 8.180 nan 0.000 0.524 218 Q N 2.482 122.594 119.800 0.520 0.000 2.375 218 Q HA 0.466 4.820 4.340 0.024 0.000 0.271 218 Q C -0.810 175.273 176.000 0.138 0.000 1.074 218 Q CA -1.237 54.715 55.803 0.248 0.000 0.808 218 Q CB 2.949 31.785 28.738 0.162 0.000 1.327 218 Q HN 0.374 nan 8.270 nan 0.000 0.441 219 R N 2.270 122.716 120.500 -0.091 0.000 2.409 219 R HA 0.161 4.515 4.340 0.024 0.000 0.313 219 R C -1.021 175.161 176.300 -0.197 0.000 0.953 219 R CA -0.125 55.725 56.100 -0.418 0.000 0.849 219 R CB 0.613 30.563 30.300 -0.583 0.000 1.171 219 R HN 0.685 nan 8.270 nan 0.000 0.458 220 D N 3.539 123.851 120.400 -0.147 0.000 2.911 220 D HA -0.190 4.464 4.640 0.024 0.000 0.227 220 D C 0.674 176.961 176.300 -0.022 0.000 1.164 220 D CA 1.867 55.830 54.000 -0.060 0.000 0.782 220 D CB -1.064 39.697 40.800 -0.065 0.000 1.094 220 D HN 1.083 nan 8.370 nan 0.000 0.425 221 G N 0.076 108.878 108.800 0.004 0.000 2.157 221 G HA2 -0.337 3.638 3.960 0.024 0.000 0.248 221 G HA3 -0.337 3.638 3.960 0.024 0.000 0.248 221 G C 0.003 174.889 174.900 -0.023 0.000 0.979 221 G CA 0.508 45.614 45.100 0.011 0.000 0.650 221 G HN 0.604 nan 8.290 nan 0.000 0.529 222 E N 0.972 121.156 120.200 -0.028 0.000 2.171 222 E HA 0.401 4.765 4.350 0.024 0.000 0.271 222 E C -0.613 175.980 176.600 -0.012 0.000 0.916 222 E CA -0.919 55.464 56.400 -0.028 0.000 0.774 222 E CB 0.710 30.394 29.700 -0.027 0.000 1.128 222 E HN 0.184 nan 8.360 nan 0.000 0.403 223 D N 3.814 124.204 120.400 -0.017 0.000 2.493 223 D HA -0.039 4.616 4.640 0.024 0.000 0.240 223 D C -0.017 176.312 176.300 0.049 0.000 1.142 223 D CA 0.494 54.501 54.000 0.013 0.000 0.872 223 D CB 0.890 41.684 40.800 -0.009 0.000 1.173 223 D HN 0.433 nan 8.370 nan 0.000 0.467 224 Q N 1.695 121.559 119.800 0.107 0.000 2.341 224 Q HA 0.078 4.433 4.340 0.024 0.000 0.325 224 Q C 1.107 177.174 176.000 0.111 0.000 0.920 224 Q CA -0.143 55.731 55.803 0.118 0.000 1.065 224 Q CB 0.284 29.135 28.738 0.187 0.000 1.218 224 Q HN 0.413 nan 8.270 nan 0.000 0.434 225 T N 0.552 115.151 114.554 0.075 0.000 2.653 225 T HA -0.249 4.115 4.350 0.024 0.000 0.268 225 T C 1.703 176.433 174.700 0.051 0.000 1.035 225 T CA 1.820 63.955 62.100 0.059 0.000 1.154 225 T CB 0.169 69.056 68.868 0.031 0.000 0.862 225 T HN 0.250 nan 8.240 nan 0.000 0.441 226 Q N 0.971 120.795 119.800 0.041 0.000 2.167 226 Q HA -0.067 4.288 4.340 0.024 0.000 0.202 226 Q C 1.383 177.404 176.000 0.035 0.000 0.970 226 Q CA 1.272 57.093 55.803 0.031 0.000 0.855 226 Q CB -0.121 28.631 28.738 0.024 0.000 0.911 226 Q HN 0.455 nan 8.270 nan 0.000 0.438 227 D N -0.603 119.825 120.400 0.048 0.000 2.340 227 D HA 0.069 4.723 4.640 0.024 0.000 0.217 227 D C -0.474 175.852 176.300 0.045 0.000 1.081 227 D CA 0.197 54.221 54.000 0.039 0.000 0.842 227 D CB 0.508 41.334 40.800 0.043 0.000 0.934 227 D HN 0.077 nan 8.370 nan 0.000 0.511 228 T N 0.872 115.473 114.554 0.077 0.000 2.795 228 T HA 0.168 4.533 4.350 0.024 0.000 0.282 228 T C 0.042 174.798 174.700 0.094 0.000 0.980 228 T CA -0.473 61.698 62.100 0.119 0.000 1.012 228 T CB 2.368 71.359 68.868 0.205 0.000 0.936 228 T HN -0.052 nan 8.240 nan 0.000 0.457 229 E N 2.954 123.224 120.200 0.117 0.000 2.130 229 E HA 0.367 4.731 4.350 0.024 0.000 0.284 229 E C -1.252 175.375 176.600 0.045 0.000 1.018 229 E CA -0.670 55.783 56.400 0.089 0.000 0.817 229 E CB 0.489 30.291 29.700 0.170 0.000 1.078 229 E HN 0.298 nan 8.360 nan 0.000 0.396 230 L N 6.887 128.062 121.223 -0.082 0.000 2.316 230 L HA 0.281 4.635 4.340 0.024 0.000 0.280 230 L C -0.716 175.946 176.870 -0.347 0.000 1.006 230 L CA -0.820 53.910 54.840 -0.183 0.000 0.836 230 L CB 1.377 43.387 42.059 -0.083 0.000 1.221 230 L HN 0.381 nan 8.230 nan 0.000 0.418 231 V N 1.696 121.207 119.914 -0.671 0.000 2.834 231 V HA 0.443 4.578 4.120 0.024 0.000 0.301 231 V C 0.375 176.250 176.094 -0.365 0.000 1.066 231 V CA -0.753 61.166 62.300 -0.635 0.000 1.052 231 V CB 1.120 32.309 31.823 -1.056 0.000 1.021 231 V HN 0.912 nan 8.190 nan 0.000 0.480 232 E N 1.807 121.864 120.200 -0.239 0.000 2.392 232 E HA 0.118 4.483 4.350 0.024 0.000 0.264 232 E C -0.091 176.458 176.600 -0.084 0.000 1.024 232 E CA -0.356 55.965 56.400 -0.130 0.000 0.903 232 E CB 0.606 30.253 29.700 -0.089 0.000 0.963 232 E HN 0.890 nan 8.360 nan 0.000 0.432 233 T N 5.104 119.649 114.554 -0.016 0.000 2.902 233 T HA 0.070 4.435 4.350 0.024 0.000 0.301 233 T C 0.027 174.799 174.700 0.121 0.000 1.012 233 T CA 0.167 62.321 62.100 0.089 0.000 1.151 233 T CB 0.090 69.018 68.868 0.100 0.000 0.946 233 T HN 0.451 nan 8.240 nan 0.000 0.542 234 R N 3.454 124.060 120.500 0.177 0.000 2.750 234 R HA 0.586 4.941 4.340 0.024 0.000 0.281 234 R C -3.217 173.187 176.300 0.173 0.000 0.972 234 R CA -2.493 53.705 56.100 0.165 0.000 0.912 234 R CB 1.483 31.834 30.300 0.086 0.000 1.187 234 R HN 0.274 nan 8.270 nan 0.000 0.464 235 P HA 0.096 nan 4.420 nan 0.000 0.280 235 P C -0.176 177.011 177.300 -0.187 0.000 1.244 235 P CA -0.177 62.769 63.100 -0.256 0.000 0.784 235 P CB 1.766 33.360 31.700 -0.175 0.000 0.913 236 A N 3.084 125.743 122.820 -0.268 0.000 2.072 236 A HA 0.342 4.676 4.320 0.024 0.000 0.216 236 A C 1.638 179.151 177.584 -0.117 0.000 1.156 236 A CA 1.257 53.212 52.037 -0.137 0.000 0.701 236 A CB -1.092 17.831 19.000 -0.127 0.000 0.816 236 A HN 0.681 nan 8.150 nan 0.000 0.458 237 G N -0.015 108.688 108.800 -0.162 0.000 2.179 237 G HA2 -0.224 3.750 3.960 0.024 0.000 0.220 237 G HA3 -0.224 3.750 3.960 0.024 0.000 0.220 237 G C 0.146 174.985 174.900 -0.101 0.000 0.990 237 G CA 0.695 45.728 45.100 -0.111 0.000 0.646 237 G HN 0.822 nan 8.290 nan 0.000 0.517 238 D N -0.424 119.905 120.400 -0.118 0.000 2.538 238 D HA 0.337 4.992 4.640 0.024 0.000 0.231 238 D C 1.228 177.468 176.300 -0.100 0.000 1.229 238 D CA 0.386 54.333 54.000 -0.088 0.000 0.828 238 D CB -0.145 40.617 40.800 -0.064 0.000 1.035 238 D HN 1.108 nan 8.370 nan 0.000 0.495 239 R N -1.270 119.143 120.500 -0.144 0.000 3.205 239 R HA -0.223 4.131 4.340 0.024 0.000 0.425 239 R C -0.340 175.858 176.300 -0.171 0.000 0.465 239 R CA 1.617 57.644 56.100 -0.121 0.000 1.455 239 R CB -2.851 27.397 30.300 -0.087 0.000 1.999 239 R HN 0.307 nan 8.270 nan 0.000 0.317 240 T N -1.298 113.126 114.554 -0.216 0.000 2.824 240 T HA 0.678 5.042 4.350 0.024 0.000 0.277 240 T C 0.097 174.397 174.700 -0.667 0.000 0.975 240 T CA -0.344 61.629 62.100 -0.213 0.000 0.966 240 T CB 0.827 69.645 68.868 -0.083 0.000 1.054 240 T HN 0.202 nan 8.240 nan 0.000 0.533 241 F N -0.343 119.323 119.950 -0.473 0.000 2.618 241 F HA 0.609 5.150 4.527 0.024 0.000 0.332 241 F C 0.442 175.738 175.800 -0.840 0.000 1.061 241 F CA -1.004 56.607 58.000 -0.647 0.000 0.974 241 F CB 2.237 40.802 39.000 -0.725 0.000 1.310 241 F HN 0.591 nan 8.300 nan 0.000 0.491 242 Q N 0.805 120.529 119.800 -0.128 0.000 2.456 242 Q HA 0.672 5.027 4.340 0.024 0.000 0.283 242 Q C -1.466 174.762 176.000 0.381 0.000 1.084 242 Q CA -1.328 54.609 55.803 0.224 0.000 0.801 242 Q CB 3.815 32.720 28.738 0.277 0.000 1.434 242 Q HN 0.537 nan 8.270 nan 0.000 0.419 243 K N 1.203 121.881 120.400 0.462 0.000 2.610 243 K HA 0.463 4.797 4.320 0.024 0.000 0.278 243 K C -2.069 174.615 176.600 0.138 0.000 0.964 243 K CA -0.593 55.819 56.287 0.208 0.000 0.859 243 K CB 1.887 34.531 32.500 0.239 0.000 1.434 243 K HN 0.781 nan 8.250 nan 0.000 0.410 244 W N 0.840 122.028 121.300 -0.187 0.000 3.118 244 W HA 0.806 5.480 4.660 0.024 0.000 0.328 244 W C -1.978 174.406 176.519 -0.225 0.000 1.239 244 W CA -1.052 56.056 57.345 -0.395 0.000 1.176 244 W CB 1.324 30.163 29.460 -1.035 0.000 1.433 244 W HN 0.688 nan 8.180 nan 0.000 0.562 245 A N 1.464 124.476 122.820 0.321 0.000 2.393 245 A HA 0.900 5.235 4.320 0.024 0.000 0.306 245 A C -1.328 176.636 177.584 0.633 0.000 1.050 245 A CA -0.484 51.779 52.037 0.377 0.000 0.724 245 A CB 1.381 20.501 19.000 0.201 0.000 1.248 245 A HN 1.334 nan 8.150 nan 0.000 0.424 246 A N 1.077 124.222 122.820 0.541 0.000 2.454 246 A HA 0.877 5.211 4.320 0.024 0.000 0.302 246 A C -0.545 177.033 177.584 -0.010 0.000 1.079 246 A CA -0.176 52.017 52.037 0.260 0.000 0.731 246 A CB 1.555 20.633 19.000 0.130 0.000 1.299 246 A HN 2.241 nan 8.150 nan 0.000 0.413 247 V N -0.794 118.892 119.914 -0.380 0.000 2.841 247 V HA 0.790 4.924 4.120 0.024 0.000 0.310 247 V C -0.740 175.070 176.094 -0.473 0.000 1.090 247 V CA -0.822 61.216 62.300 -0.436 0.000 0.930 247 V CB 1.267 32.690 31.823 -0.666 0.000 1.014 247 V HN 0.715 nan 8.190 nan 0.000 0.425 248 V N 4.743 124.460 119.914 -0.329 0.000 2.383 248 V HA 0.655 4.790 4.120 0.024 0.000 0.275 248 V C 0.331 176.211 176.094 -0.357 0.000 1.036 248 V CA 0.027 62.133 62.300 -0.323 0.000 0.889 248 V CB 1.246 32.946 31.823 -0.205 0.000 0.985 248 V HN 1.139 nan 8.190 nan 0.000 0.459 249 V N 3.938 123.580 119.914 -0.453 0.000 2.960 249 V HA 0.770 4.904 4.120 0.024 0.000 0.315 249 V C -2.860 173.104 176.094 -0.216 0.000 1.087 249 V CA -3.031 59.017 62.300 -0.419 0.000 0.982 249 V CB 2.131 33.439 31.823 -0.859 0.000 1.039 249 V HN 0.632 nan 8.190 nan 0.000 0.437 250 P HA 0.257 nan 4.420 nan 0.000 0.271 250 P C -0.227 177.075 177.300 0.003 0.000 1.216 250 P CA 0.305 63.407 63.100 0.003 0.000 0.771 250 P CB 0.573 32.318 31.700 0.074 0.000 0.864 251 S N 2.453 118.159 115.700 0.009 0.000 2.546 251 S HA 0.304 4.788 4.470 0.024 0.000 0.290 251 S C 1.597 176.245 174.600 0.080 0.000 1.290 251 S CA 1.102 59.326 58.200 0.040 0.000 1.069 251 S CB -0.494 62.734 63.200 0.047 0.000 0.846 251 S HN 0.906 nan 8.310 nan 0.000 0.495 252 G N 3.036 111.903 108.800 0.111 0.000 2.213 252 G HA2 -0.227 3.748 3.960 0.024 0.000 0.236 252 G HA3 -0.227 3.748 3.960 0.024 0.000 0.236 252 G C 0.284 175.266 174.900 0.137 0.000 0.991 252 G CA 0.164 45.337 45.100 0.122 0.000 0.629 252 G HN 0.665 nan 8.290 nan 0.000 0.517 253 E N 0.203 120.490 120.200 0.145 0.000 2.465 253 E HA 0.275 4.639 4.350 0.024 0.000 0.195 253 E C 1.577 178.344 176.600 0.277 0.000 1.028 253 E CA 0.024 56.539 56.400 0.191 0.000 0.899 253 E CB 0.190 30.012 29.700 0.204 0.000 1.032 253 E HN 0.537 nan 8.360 nan 0.000 0.468 254 E N 0.854 121.198 120.200 0.241 0.000 2.130 254 E HA -0.208 4.157 4.350 0.024 0.000 0.196 254 E C 1.605 178.435 176.600 0.382 0.000 0.998 254 E CA 0.979 57.550 56.400 0.285 0.000 0.806 254 E CB 0.074 30.021 29.700 0.412 0.000 0.738 254 E HN 0.110 nan 8.360 nan 0.000 0.459 255 Q N -0.066 119.918 119.800 0.305 0.000 2.488 255 Q HA -0.008 4.346 4.340 0.024 0.000 0.211 255 Q C 1.376 177.510 176.000 0.223 0.000 0.967 255 Q CA 0.671 56.621 55.803 0.246 0.000 0.926 255 Q CB 0.079 28.910 28.738 0.155 0.000 0.992 255 Q HN 0.300 nan 8.270 nan 0.000 0.506 256 R N -0.915 119.729 120.500 0.241 0.000 2.297 256 R HA 0.049 4.404 4.340 0.024 0.000 0.197 256 R C -0.161 176.152 176.300 0.023 0.000 0.943 256 R CA 0.144 56.300 56.100 0.094 0.000 1.038 256 R CB 0.355 30.658 30.300 0.005 0.000 0.957 256 R HN 0.110 nan 8.270 nan 0.000 0.484 257 Y N 0.409 120.815 120.300 0.177 0.000 2.342 257 Y HA 0.243 4.808 4.550 0.024 0.000 0.334 257 Y C 0.498 176.669 175.900 0.452 0.000 1.067 257 Y CA -0.763 57.503 58.100 0.277 0.000 1.128 257 Y CB 1.842 40.362 38.460 0.101 0.000 1.200 257 Y HN -0.128 nan 8.280 nan 0.000 0.464 258 T N -0.706 114.231 114.554 0.639 0.000 2.886 258 T HA 0.448 4.812 4.350 0.024 0.000 0.292 258 T C -1.006 173.799 174.700 0.175 0.000 1.012 258 T CA -0.846 61.471 62.100 0.362 0.000 0.982 258 T CB 1.002 69.968 68.868 0.164 0.000 1.018 258 T HN 0.777 nan 8.240 nan 0.000 0.451 259 c N 3.749 122.117 118.600 -0.387 0.000 2.319 259 c HA 0.732 5.316 4.570 0.024 0.000 0.335 259 c C -0.705 173.080 174.090 -0.509 0.000 1.274 259 c CA -0.237 55.633 56.329 -0.765 0.000 1.806 259 c CB -1.120 40.675 42.510 -1.191 0.000 2.329 259 c HN 1.031 nan 8.230 nan 0.000 0.524 260 H N 2.919 121.827 119.070 -0.271 0.000 2.489 260 H HA 0.635 5.206 4.556 0.024 0.000 0.343 260 H C -0.479 174.756 175.328 -0.155 0.000 1.086 260 H CA -0.378 55.579 56.048 -0.151 0.000 1.198 260 H CB 1.569 31.279 29.762 -0.088 0.000 1.490 260 H HN 0.507 nan 8.280 nan 0.000 0.504 261 V N 3.687 123.575 119.914 -0.043 0.000 2.487 261 V HA 0.354 4.489 4.120 0.024 0.000 0.298 261 V C -0.464 175.612 176.094 -0.030 0.000 1.028 261 V CA -0.849 61.411 62.300 -0.067 0.000 0.860 261 V CB 1.611 33.377 31.823 -0.095 0.000 0.991 261 V HN 0.748 nan 8.190 nan 0.000 0.427 262 Q N 3.923 123.701 119.800 -0.036 0.000 2.330 262 Q HA 0.610 4.964 4.340 0.024 0.000 0.269 262 Q C -1.146 174.857 176.000 0.004 0.000 1.022 262 Q CA -0.575 55.218 55.803 -0.016 0.000 0.796 262 Q CB 2.571 31.291 28.738 -0.029 0.000 1.271 262 Q HN 0.829 nan 8.270 nan 0.000 0.450 263 H N 1.352 120.369 119.070 -0.089 0.000 3.086 263 H HA 0.021 4.591 4.556 0.024 0.000 0.353 263 H C -0.024 175.282 175.328 -0.036 0.000 1.134 263 H CA -0.156 55.838 56.048 -0.091 0.000 1.248 263 H CB 1.954 31.636 29.762 -0.133 0.000 1.878 263 H HN 0.926 nan 8.280 nan 0.000 0.527 264 E N 2.609 122.504 120.200 -0.507 0.000 2.187 264 E HA -0.150 4.214 4.350 0.024 0.000 0.199 264 E C 1.397 177.999 176.600 0.002 0.000 1.004 264 E CA 1.738 57.993 56.400 -0.241 0.000 0.813 264 E CB -0.267 29.253 29.700 -0.299 0.000 0.736 264 E HN 0.774 nan 8.360 nan 0.000 0.468 265 G N 0.373 109.339 108.800 0.277 0.000 2.679 265 G HA2 0.012 3.986 3.960 0.024 0.000 0.212 265 G HA3 0.012 3.986 3.960 0.024 0.000 0.212 265 G C 0.507 175.526 174.900 0.198 0.000 1.137 265 G CA -0.056 45.237 45.100 0.321 0.000 0.787 265 G HN 0.103 nan 8.290 nan 0.000 0.534 266 L N 1.324 122.646 121.223 0.165 0.000 2.287 266 L HA 0.292 4.646 4.340 0.024 0.000 0.287 266 L C -0.981 175.920 176.870 0.053 0.000 1.022 266 L CA -1.911 52.984 54.840 0.092 0.000 0.814 266 L CB 2.270 44.376 42.059 0.078 0.000 1.217 266 L HN -0.075 nan 8.230 nan 0.000 0.420 267 P HA -0.085 nan 4.420 nan 0.000 0.218 267 P C -0.109 177.203 177.300 0.019 0.000 1.149 267 P CA 1.220 64.337 63.100 0.027 0.000 0.817 267 P CB 0.452 32.168 31.700 0.027 0.000 0.785 268 K N -0.450 119.962 120.400 0.021 0.000 2.501 268 K HA 0.446 4.780 4.320 0.024 0.000 0.252 268 K C -2.840 173.770 176.600 0.017 0.000 0.934 268 K CA -2.516 53.781 56.287 0.016 0.000 0.797 268 K CB 1.244 33.753 32.500 0.015 0.000 1.270 268 K HN -0.195 nan 8.250 nan 0.000 0.431 269 P HA 0.052 nan 4.420 nan 0.000 0.264 269 P C -0.345 176.962 177.300 0.012 0.000 1.179 269 P CA 0.155 63.267 63.100 0.021 0.000 0.763 269 P CB 0.461 32.183 31.700 0.036 0.000 0.806 270 L N 2.352 123.570 121.223 -0.009 0.000 2.360 270 L HA 0.470 4.825 4.340 0.024 0.000 0.271 270 L C 0.406 177.208 176.870 -0.113 0.000 1.057 270 L CA -0.233 54.582 54.840 -0.042 0.000 0.803 270 L CB 1.404 43.440 42.059 -0.039 0.000 1.207 270 L HN 0.295 nan 8.230 nan 0.000 0.445 271 T N 3.196 117.659 114.554 -0.152 0.000 2.840 271 T HA 0.657 5.021 4.350 0.024 0.000 0.287 271 T C -0.680 173.904 174.700 -0.193 0.000 0.991 271 T CA -0.437 61.479 62.100 -0.307 0.000 0.964 271 T CB 1.428 70.134 68.868 -0.270 0.000 0.954 271 T HN 0.100 nan 8.240 nan 0.000 0.438 272 L N 2.670 123.764 121.223 -0.215 0.000 2.333 272 L HA 0.744 5.098 4.340 0.024 0.000 0.263 272 L C 0.224 177.091 176.870 -0.006 0.000 1.014 272 L CA -0.789 54.001 54.840 -0.083 0.000 0.820 272 L CB 1.891 43.915 42.059 -0.058 0.000 1.352 272 L HN 0.457 nan 8.230 nan 0.000 0.421 273 R N -0.487 120.077 120.500 0.108 0.000 2.855 273 R HA 0.360 4.714 4.340 0.024 0.000 0.266 273 R C -1.717 174.774 176.300 0.319 0.000 1.034 273 R CA -0.868 55.381 56.100 0.249 0.000 0.944 273 R CB 1.691 32.105 30.300 0.191 0.000 1.219 273 R HN 0.594 nan 8.270 nan 0.000 0.474 274 W N 2.313 123.738 121.300 0.208 0.000 2.253 274 W HA 0.093 4.767 4.660 0.024 0.000 0.322 274 W C -0.697 175.875 176.519 0.089 0.000 1.342 274 W CA -0.084 57.356 57.345 0.158 0.000 1.218 274 W CB 0.549 30.103 29.460 0.156 0.000 1.205 274 W HN 0.420 nan 8.180 nan 0.000 0.551 275 E N 7.149 127.162 120.200 -0.312 0.000 2.256 275 E HA 0.207 4.572 4.350 0.024 0.000 0.243 275 E C -1.822 174.343 176.600 -0.725 0.000 0.925 275 E CA -1.634 54.495 56.400 -0.451 0.000 0.748 275 E CB 0.611 30.221 29.700 -0.149 0.000 1.206 275 E HN 0.271 nan 8.360 nan 0.000 0.428 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.552 63.100 -0.914 0.000 0.800 276 P CB 0.000 31.095 31.700 -1.008 0.000 0.726