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 3hpj_1_D 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 S N 0.326 115.959 115.700 -0.110 0.000 2.572 2 S HA 0.561 5.029 4.470 -0.002 0.000 0.279 2 S C -0.484 173.903 174.600 -0.356 0.000 1.341 2 S CA -0.196 57.943 58.200 -0.103 0.000 1.043 2 S CB -0.055 63.092 63.200 -0.089 0.000 0.887 2 S HN 0.462 nan 8.310 nan 0.000 0.516 3 H N 0.337 119.394 119.070 -0.022 0.000 2.946 3 H HA 0.580 5.135 4.556 -0.003 0.000 0.365 3 H C -0.725 174.587 175.328 -0.027 0.000 1.197 3 H CA -0.719 55.295 56.048 -0.057 0.000 1.131 3 H CB 1.857 31.511 29.762 -0.181 0.000 1.849 3 H HN 0.669 nan 8.280 nan 0.000 0.555 4 S N 0.874 116.658 115.700 0.140 0.000 2.541 4 S HA 0.551 5.019 4.470 -0.002 0.000 0.271 4 S C -0.817 173.884 174.600 0.168 0.000 1.133 4 S CA -0.946 57.333 58.200 0.133 0.000 0.876 4 S CB 2.573 65.839 63.200 0.109 0.000 1.105 4 S HN 0.611 nan 8.310 nan 0.000 0.470 5 M N 2.815 122.531 119.600 0.194 0.000 2.321 5 M HA 0.639 5.118 4.480 -0.002 0.000 0.315 5 M C -1.288 175.129 176.300 0.194 0.000 1.052 5 M CA -0.325 55.120 55.300 0.241 0.000 0.936 5 M CB 1.424 34.214 32.600 0.316 0.000 1.639 5 M HN 0.845 nan 8.290 nan 0.000 0.433 6 R N 3.589 124.140 120.500 0.085 0.000 2.698 6 R HA 0.450 4.788 4.340 -0.002 0.000 0.275 6 R C -2.064 173.968 176.300 -0.446 0.000 1.001 6 R CA -0.751 55.253 56.100 -0.159 0.000 0.896 6 R CB 2.051 32.136 30.300 -0.359 0.000 1.218 6 R HN 0.691 nan 8.270 nan 0.000 0.462 7 Y N 1.011 121.003 120.300 -0.514 0.000 2.393 7 Y HA 0.500 5.048 4.550 -0.003 0.000 0.341 7 Y C -0.474 174.837 175.900 -0.980 0.000 0.988 7 Y CA -0.588 57.102 58.100 -0.683 0.000 1.078 7 Y CB 1.670 39.676 38.460 -0.756 0.000 1.203 7 Y HN 0.386 nan 8.280 nan 0.000 0.453 8 F N 3.463 123.047 119.950 -0.610 0.000 2.518 8 F HA 0.600 5.126 4.527 -0.001 0.000 0.323 8 F C -1.214 174.186 175.800 -0.667 0.000 1.129 8 F CA -1.049 56.696 58.000 -0.425 0.000 0.920 8 F CB 1.242 40.114 39.000 -0.214 0.000 1.160 8 F HN 0.215 nan 8.300 nan 0.000 0.440 9 F N 0.698 120.685 119.950 0.061 0.000 2.547 9 F HA 0.641 5.166 4.527 -0.003 0.000 0.316 9 F C -0.250 175.509 175.800 -0.069 0.000 1.121 9 F CA -0.869 57.102 58.000 -0.047 0.000 0.911 9 F CB 2.493 41.536 39.000 0.073 0.000 1.179 9 F HN 0.196 nan 8.300 nan 0.000 0.443 10 T N 1.302 115.881 114.554 0.042 0.000 2.881 10 T HA 0.445 4.794 4.350 -0.002 0.000 0.291 10 T C -0.956 173.822 174.700 0.129 0.000 0.990 10 T CA -0.781 61.353 62.100 0.058 0.000 0.976 10 T CB 1.653 70.530 68.868 0.015 0.000 0.970 10 T HN 0.509 nan 8.240 nan 0.000 0.438 11 S N 2.539 118.356 115.700 0.194 0.000 2.519 11 S HA 0.709 5.178 4.470 -0.002 0.000 0.309 11 S C -0.832 173.884 174.600 0.194 0.000 1.100 11 S CA -0.523 57.852 58.200 0.292 0.000 1.059 11 S CB 0.566 63.972 63.200 0.343 0.000 1.008 11 S HN 0.495 nan 8.310 nan 0.000 0.478 12 V N 5.020 125.037 119.914 0.172 0.000 2.443 12 V HA 0.470 4.588 4.120 -0.002 0.000 0.293 12 V C 0.258 176.425 176.094 0.121 0.000 1.021 12 V CA -0.894 61.479 62.300 0.123 0.000 0.848 12 V CB 1.497 33.364 31.823 0.074 0.000 0.998 12 V HN 0.979 nan 8.190 nan 0.000 0.424 13 S N 4.988 120.766 115.700 0.130 0.000 2.585 13 S HA 0.584 5.053 4.470 -0.002 0.000 0.273 13 S C 0.078 174.722 174.600 0.074 0.000 1.339 13 S CA -0.701 57.568 58.200 0.114 0.000 1.028 13 S CB 0.623 63.908 63.200 0.142 0.000 0.906 13 S HN 0.889 nan 8.310 nan 0.000 0.528 14 R N 0.046 120.585 120.500 0.064 0.000 2.734 14 R HA 0.394 4.733 4.340 -0.002 0.000 0.268 14 R C -3.448 172.877 176.300 0.042 0.000 1.785 14 R CA -1.663 54.462 56.100 0.041 0.000 1.461 14 R CB 0.255 30.576 30.300 0.034 0.000 1.308 14 R HN 0.344 nan 8.270 nan 0.000 0.586 15 P HA 0.122 nan 4.420 nan 0.000 0.271 15 P C 0.877 178.196 177.300 0.032 0.000 1.220 15 P CA 1.049 64.176 63.100 0.045 0.000 0.768 15 P CB 1.319 33.052 31.700 0.054 0.000 0.848 16 G N 3.534 112.351 108.800 0.028 0.000 2.299 16 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.237 16 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.237 16 G C 0.874 175.785 174.900 0.019 0.000 1.027 16 G CA -0.303 44.810 45.100 0.021 0.000 0.619 16 G HN 0.533 nan 8.290 nan 0.000 0.513 17 R N 1.063 121.575 120.500 0.021 0.000 2.586 17 R HA 0.491 4.829 4.340 -0.002 0.000 0.306 17 R C 1.230 177.544 176.300 0.024 0.000 1.079 17 R CA 0.723 56.835 56.100 0.019 0.000 1.083 17 R CB 0.127 30.436 30.300 0.016 0.000 1.306 17 R HN 1.449 nan 8.270 nan 0.000 0.567 18 G N 0.830 109.646 108.800 0.027 0.000 2.627 18 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.214 18 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.214 18 G C -0.865 174.059 174.900 0.040 0.000 1.331 18 G CA -0.941 44.177 45.100 0.030 0.000 0.891 18 G HN 0.151 nan 8.290 nan 0.000 0.539 19 E N 1.211 121.438 120.200 0.046 0.000 2.390 19 E HA 0.421 4.770 4.350 -0.002 0.000 0.261 19 E C -1.923 174.724 176.600 0.078 0.000 1.076 19 E CA -1.395 55.040 56.400 0.058 0.000 0.905 19 E CB 0.116 29.850 29.700 0.058 0.000 0.984 19 E HN 0.287 nan 8.360 nan 0.000 0.427 20 P HA 0.005 nan 4.420 nan 0.000 0.265 20 P C -0.154 177.241 177.300 0.159 0.000 1.187 20 P CA 0.085 63.260 63.100 0.124 0.000 0.766 20 P CB 0.410 32.197 31.700 0.145 0.000 0.820 21 R N 2.943 123.534 120.500 0.152 0.000 2.389 21 R HA 0.391 4.730 4.340 -0.002 0.000 0.295 21 R C -1.298 175.168 176.300 0.277 0.000 1.075 21 R CA 0.109 56.308 56.100 0.165 0.000 1.005 21 R CB -0.385 29.973 30.300 0.097 0.000 0.987 21 R HN 0.364 nan 8.270 nan 0.000 0.452 22 F N 5.938 125.974 119.950 0.144 0.000 2.507 22 F HA 0.537 5.063 4.527 -0.002 0.000 0.328 22 F C -1.386 174.553 175.800 0.232 0.000 1.136 22 F CA -1.014 57.122 58.000 0.226 0.000 0.930 22 F CB 0.983 40.176 39.000 0.322 0.000 1.166 22 F HN 0.431 nan 8.300 nan 0.000 0.436 23 I N 5.540 125.917 120.570 -0.322 0.000 2.465 23 I HA 0.712 4.881 4.170 -0.002 0.000 0.291 23 I C -0.698 175.140 176.117 -0.466 0.000 1.014 23 I CA -0.701 60.415 61.300 -0.307 0.000 1.093 23 I CB 1.969 39.885 38.000 -0.139 0.000 1.267 23 I HN 0.748 nan 8.210 nan 0.000 0.431 24 A N 6.241 128.893 122.820 -0.280 0.000 2.355 24 A HA 0.911 5.229 4.320 -0.002 0.000 0.317 24 A C -0.832 176.670 177.584 -0.137 0.000 1.094 24 A CA -0.579 51.326 52.037 -0.220 0.000 0.764 24 A CB 1.549 20.610 19.000 0.102 0.000 1.230 24 A HN 0.631 nan 8.150 nan 0.000 0.448 25 V N -0.529 119.273 119.914 -0.187 0.000 2.925 25 V HA 1.002 5.120 4.120 -0.002 0.000 0.311 25 V C 0.008 176.033 176.094 -0.116 0.000 1.104 25 V CA -0.137 62.091 62.300 -0.120 0.000 0.954 25 V CB 1.531 33.325 31.823 -0.048 0.000 1.022 25 V HN 1.531 nan 8.190 nan 0.000 0.427 26 G N 1.417 110.008 108.800 -0.348 0.000 2.495 26 G HA2 0.719 4.678 3.960 -0.002 0.000 0.318 26 G HA3 0.719 4.678 3.960 -0.002 0.000 0.318 26 G C -2.118 172.542 174.900 -0.399 0.000 1.257 26 G CA -0.687 44.031 45.100 -0.636 0.000 0.962 26 G HN 0.698 nan 8.290 nan 0.000 0.483 27 Y N 0.302 120.651 120.300 0.081 0.000 2.477 27 Y HA 0.511 5.060 4.550 -0.002 0.000 0.347 27 Y C -0.110 176.082 175.900 0.487 0.000 0.981 27 Y CA -0.726 57.605 58.100 0.385 0.000 1.033 27 Y CB 2.893 41.544 38.460 0.318 0.000 1.245 27 Y HN 0.379 nan 8.280 nan 0.000 0.455 28 V N 4.664 124.934 119.914 0.593 0.000 2.370 28 V HA 0.261 4.380 4.120 -0.002 0.000 0.283 28 V C -0.146 176.174 176.094 0.377 0.000 1.023 28 V CA -0.609 61.898 62.300 0.345 0.000 0.857 28 V CB 0.980 32.859 31.823 0.093 0.000 0.985 28 V HN 0.990 nan 8.190 nan 0.000 0.443 29 D N 3.415 123.996 120.400 0.302 0.000 3.899 29 D HA -0.249 4.390 4.640 -0.002 0.000 0.146 29 D C 0.572 177.065 176.300 0.321 0.000 0.820 29 D CA 1.910 56.061 54.000 0.252 0.000 1.056 29 D CB -0.333 40.623 40.800 0.260 0.000 0.474 29 D HN 0.714 nan 8.370 nan 0.000 0.457 30 D N 0.732 121.366 120.400 0.390 0.000 2.388 30 D HA 0.151 4.789 4.640 -0.002 0.000 0.221 30 D C -0.271 176.478 176.300 0.748 0.000 1.133 30 D CA 0.425 54.706 54.000 0.469 0.000 0.831 30 D CB 0.312 41.244 40.800 0.220 0.000 0.962 30 D HN 0.068 nan 8.370 nan 0.000 0.502 31 T N 0.827 115.791 114.554 0.683 0.000 2.809 31 T HA 0.177 4.526 4.350 -0.002 0.000 0.284 31 T C -0.058 174.824 174.700 0.304 0.000 0.992 31 T CA -0.574 61.825 62.100 0.498 0.000 0.957 31 T CB 2.633 71.772 68.868 0.452 0.000 0.942 31 T HN -0.074 nan 8.240 nan 0.000 0.439 32 Q N 2.328 122.055 119.800 -0.122 0.000 2.327 32 Q HA 0.319 4.657 4.340 -0.002 0.000 0.254 32 Q C -0.233 175.670 176.000 -0.162 0.000 0.952 32 Q CA -0.142 55.276 55.803 -0.642 0.000 0.884 32 Q CB 0.388 28.676 28.738 -0.749 0.000 1.224 32 Q HN 0.828 nan 8.270 nan 0.000 0.422 33 F N 1.935 121.672 119.950 -0.354 0.000 2.819 33 F HA 0.288 4.814 4.527 -0.002 0.000 0.325 33 F C -0.436 175.214 175.800 -0.251 0.000 1.041 33 F CA -0.372 57.390 58.000 -0.396 0.000 1.184 33 F CB 0.222 38.846 39.000 -0.626 0.000 1.019 33 F HN 0.185 nan 8.300 nan 0.000 0.590 34 V N 0.695 120.169 119.914 -0.735 0.000 3.130 34 V HA 0.911 5.030 4.120 -0.002 0.000 0.310 34 V C -0.906 175.044 176.094 -0.239 0.000 1.158 34 V CA -1.174 60.918 62.300 -0.346 0.000 1.029 34 V CB 1.958 33.649 31.823 -0.220 0.000 1.057 34 V HN 0.583 nan 8.190 nan 0.000 0.436 35 R N 1.392 121.850 120.500 -0.071 0.000 2.739 35 R HA 0.851 5.189 4.340 -0.002 0.000 0.271 35 R C -2.005 174.369 176.300 0.123 0.000 1.010 35 R CA -0.609 55.472 56.100 -0.030 0.000 0.897 35 R CB 1.916 32.164 30.300 -0.086 0.000 1.236 35 R HN 0.947 nan 8.270 nan 0.000 0.466 36 F N 1.391 121.323 119.950 -0.030 0.000 2.574 36 F HA 0.482 5.008 4.527 -0.002 0.000 0.313 36 F C -1.765 174.032 175.800 -0.004 0.000 1.130 36 F CA -0.726 57.289 58.000 0.024 0.000 0.936 36 F CB 2.412 41.485 39.000 0.122 0.000 1.219 36 F HN 0.757 nan 8.300 nan 0.000 0.445 37 D N 2.646 122.605 120.400 -0.735 0.000 2.593 37 D HA 0.220 4.858 4.640 -0.002 0.000 0.251 37 D C 0.535 176.357 176.300 -0.796 0.000 1.140 37 D CA -0.070 53.614 54.000 -0.526 0.000 0.855 37 D CB 2.129 42.762 40.800 -0.278 0.000 1.267 37 D HN 0.509 nan 8.370 nan 0.000 0.532 38 S N 2.563 118.047 115.700 -0.360 0.000 2.442 38 S HA -0.158 4.310 4.470 -0.002 0.000 0.236 38 S C 1.000 175.549 174.600 -0.086 0.000 1.007 38 S CA 0.847 58.996 58.200 -0.086 0.000 0.965 38 S CB 0.042 63.428 63.200 0.310 0.000 0.773 38 S HN 0.416 nan 8.310 nan 0.000 0.504 39 D N 1.959 122.298 120.400 -0.101 0.000 2.333 39 D HA 0.411 5.049 4.640 -0.002 0.000 0.208 39 D C 0.948 177.192 176.300 -0.093 0.000 0.984 39 D CA 0.677 54.638 54.000 -0.065 0.000 0.873 39 D CB -0.059 40.717 40.800 -0.039 0.000 0.935 39 D HN 0.602 nan 8.370 nan 0.000 0.521 40 A N 0.251 122.976 122.820 -0.159 0.000 2.313 40 A HA 0.555 4.874 4.320 -0.002 0.000 0.261 40 A C 1.596 179.117 177.584 -0.105 0.000 1.090 40 A CA 0.296 52.251 52.037 -0.137 0.000 0.807 40 A CB 0.510 19.409 19.000 -0.169 0.000 1.055 40 A HN 0.110 nan 8.150 nan 0.000 0.492 41 A N 0.446 123.221 122.820 -0.074 0.000 1.902 41 A HA -0.099 4.219 4.320 -0.002 0.000 0.217 41 A C 2.426 179.991 177.584 -0.032 0.000 1.181 41 A CA 2.630 54.640 52.037 -0.045 0.000 0.623 41 A CB -1.177 17.799 19.000 -0.040 0.000 0.818 41 A HN 1.652 nan 8.150 nan 0.000 0.443 42 S N -2.238 113.436 115.700 -0.043 0.000 2.406 42 S HA -0.107 4.361 4.470 -0.002 0.000 0.228 42 S C 0.851 175.476 174.600 0.042 0.000 1.020 42 S CA 1.066 59.259 58.200 -0.011 0.000 0.965 42 S CB -0.230 62.954 63.200 -0.026 0.000 0.798 42 S HN 0.542 nan 8.310 nan 0.000 0.488 43 Q N 0.537 120.369 119.800 0.053 0.000 2.487 43 Q HA -0.127 4.211 4.340 -0.002 0.000 0.279 43 Q C -0.800 175.434 176.000 0.390 0.000 1.228 43 Q CA 0.923 56.867 55.803 0.234 0.000 0.873 43 Q CB -1.477 27.370 28.738 0.183 0.000 1.260 43 Q HN 0.709 nan 8.270 nan 0.000 0.471 44 R N -0.339 120.365 120.500 0.340 0.000 2.744 44 R HA 0.533 4.872 4.340 -0.002 0.000 0.279 44 R C 0.131 176.678 176.300 0.411 0.000 0.977 44 R CA -1.283 54.999 56.100 0.304 0.000 0.906 44 R CB 1.049 31.428 30.300 0.132 0.000 1.197 44 R HN 0.125 nan 8.270 nan 0.000 0.463 45 M N 1.929 121.756 119.600 0.379 0.000 2.252 45 M HA 0.045 4.524 4.480 -0.002 0.000 0.348 45 M C -0.516 175.925 176.300 0.234 0.000 1.334 45 M CA 1.301 56.825 55.300 0.374 0.000 1.071 45 M CB 0.297 33.122 32.600 0.376 0.000 1.763 45 M HN 0.402 nan 8.290 nan 0.000 0.452 46 E N 6.267 126.522 120.200 0.092 0.000 2.288 46 E HA 0.540 4.889 4.350 -0.002 0.000 0.268 46 E C -2.574 173.907 176.600 -0.200 0.000 0.885 46 E CA -2.112 54.165 56.400 -0.206 0.000 0.767 46 E CB 1.582 31.192 29.700 -0.152 0.000 1.220 46 E HN 0.463 nan 8.360 nan 0.000 0.427 47 P HA 0.215 nan 4.420 nan 0.000 0.278 47 P C -0.271 176.932 177.300 -0.162 0.000 1.238 47 P CA -0.433 62.577 63.100 -0.150 0.000 0.794 47 P CB 1.065 32.638 31.700 -0.211 0.000 0.955 48 R N 0.362 120.764 120.500 -0.163 0.000 2.572 48 R HA 0.513 4.852 4.340 -0.002 0.000 0.370 48 R C -0.048 176.125 176.300 -0.212 0.000 1.005 48 R CA -0.286 55.705 56.100 -0.182 0.000 1.146 48 R CB 0.653 30.838 30.300 -0.190 0.000 1.390 48 R HN 0.559 nan 8.270 nan 0.000 0.553 49 A N 0.932 123.567 122.820 -0.310 0.000 2.475 49 A HA 0.630 4.949 4.320 -0.002 0.000 0.301 49 A C -2.219 175.106 177.584 -0.433 0.000 1.059 49 A CA -1.285 50.480 52.037 -0.453 0.000 0.710 49 A CB 1.929 20.377 19.000 -0.920 0.000 1.288 49 A HN -0.184 nan 8.150 nan 0.000 0.408 50 P HA -0.118 nan 4.420 nan 0.000 0.218 50 P C 1.375 178.654 177.300 -0.035 0.000 1.149 50 P CA 1.396 64.442 63.100 -0.089 0.000 0.817 50 P CB -0.099 31.613 31.700 0.020 0.000 0.785 51 W N -1.011 120.306 121.300 0.027 0.000 2.519 51 W HA 0.092 4.751 4.660 -0.002 0.000 0.266 51 W C 1.241 177.783 176.519 0.038 0.000 1.253 51 W CA -0.021 57.337 57.345 0.021 0.000 1.274 51 W CB -1.333 28.123 29.460 -0.008 0.000 1.114 51 W HN -0.120 nan 8.180 nan 0.000 0.596 52 I N 1.972 122.386 120.570 -0.259 0.000 3.226 52 I HA -0.074 4.095 4.170 -0.002 0.000 0.277 52 I C 2.099 178.332 176.117 0.193 0.000 1.243 52 I CA 0.980 62.224 61.300 -0.095 0.000 1.459 52 I CB -0.338 37.502 38.000 -0.268 0.000 1.093 52 I HN -0.109 nan 8.210 nan 0.000 0.453 53 E N 0.244 120.522 120.200 0.130 0.000 2.265 53 E HA -0.284 4.065 4.350 -0.002 0.000 0.196 53 E C 1.827 178.563 176.600 0.226 0.000 0.996 53 E CA 1.127 57.638 56.400 0.185 0.000 0.832 53 E CB -0.239 29.484 29.700 0.037 0.000 0.756 53 E HN 0.707 nan 8.360 nan 0.000 0.491 54 Q N 1.127 121.034 119.800 0.177 0.000 2.369 54 Q HA -0.045 4.294 4.340 -0.002 0.000 0.206 54 Q C 0.209 176.308 176.000 0.165 0.000 0.963 54 Q CA 0.541 56.438 55.803 0.157 0.000 0.894 54 Q CB 0.030 28.846 28.738 0.129 0.000 0.965 54 Q HN 0.094 nan 8.270 nan 0.000 0.475 55 E N 1.694 121.981 120.200 0.145 0.000 2.392 55 E HA 0.168 4.517 4.350 -0.002 0.000 0.264 55 E C 0.176 176.898 176.600 0.203 0.000 1.024 55 E CA 0.570 56.967 56.400 -0.005 0.000 0.903 55 E CB 0.834 30.155 29.700 -0.632 0.000 0.963 55 E HN 0.373 nan 8.360 nan 0.000 0.432 56 G N 2.332 111.235 108.800 0.172 0.000 2.543 56 G HA2 0.192 4.151 3.960 -0.002 0.000 0.290 56 G HA3 0.192 4.151 3.960 -0.002 0.000 0.290 56 G C -1.457 173.638 174.900 0.326 0.000 1.310 56 G CA -0.910 44.342 45.100 0.252 0.000 1.025 56 G HN 0.293 nan 8.290 nan 0.000 0.502 57 P HA -0.161 nan 4.420 nan 0.000 0.218 57 P C 1.301 178.734 177.300 0.222 0.000 1.146 57 P CA 1.037 64.316 63.100 0.299 0.000 0.813 57 P CB 0.245 32.065 31.700 0.199 0.000 0.778 58 E N -0.328 119.974 120.200 0.170 0.000 2.058 58 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 58 E C 2.083 178.732 176.600 0.081 0.000 0.997 58 E CA 1.161 57.632 56.400 0.118 0.000 0.801 58 E CB -0.799 28.974 29.700 0.121 0.000 0.746 58 E HN 0.239 nan 8.360 nan 0.000 0.450 59 Y N -0.307 119.956 120.300 -0.061 0.000 2.070 59 Y HA -0.267 4.281 4.550 -0.003 0.000 0.280 59 Y C 2.201 177.930 175.900 -0.286 0.000 1.148 59 Y CA 2.557 60.512 58.100 -0.241 0.000 1.125 59 Y CB -0.750 37.483 38.460 -0.378 0.000 0.975 59 Y HN 0.071 nan 8.280 nan 0.000 0.492 60 W N 0.697 122.159 121.300 0.271 0.000 2.358 60 W HA -0.187 4.473 4.660 -0.001 0.000 0.303 60 W C 2.189 178.721 176.519 0.022 0.000 1.208 60 W CA 1.054 58.489 57.345 0.150 0.000 1.274 60 W CB -0.492 29.073 29.460 0.174 0.000 1.138 60 W HN 0.081 nan 8.180 nan 0.000 0.515 61 D N -0.492 120.034 120.400 0.209 0.000 2.117 61 D HA -0.130 4.509 4.640 -0.002 0.000 0.197 61 D C 2.395 178.691 176.300 -0.007 0.000 0.987 61 D CA 1.859 55.918 54.000 0.099 0.000 0.829 61 D CB -1.121 39.728 40.800 0.083 0.000 0.961 61 D HN 0.199 nan 8.370 nan 0.000 0.460 62 G N 0.798 109.552 108.800 -0.077 0.000 2.402 62 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.216 62 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.216 62 G C 1.492 176.254 174.900 -0.232 0.000 1.162 62 G CA 0.438 45.441 45.100 -0.161 0.000 0.777 62 G HN 0.152 nan 8.290 nan 0.000 0.539 63 E N 0.516 120.532 120.200 -0.307 0.000 2.152 63 E HA -0.065 4.283 4.350 -0.002 0.000 0.192 63 E C 2.723 179.228 176.600 -0.158 0.000 0.983 63 E CA 1.122 57.348 56.400 -0.290 0.000 0.818 63 E CB -0.691 28.776 29.700 -0.388 0.000 0.758 63 E HN 0.311 nan 8.360 nan 0.000 0.467 64 T N 1.240 115.759 114.554 -0.058 0.000 2.708 64 T HA -0.141 4.208 4.350 -0.002 0.000 0.266 64 T C 1.964 176.560 174.700 -0.174 0.000 1.037 64 T CA 1.189 63.252 62.100 -0.062 0.000 1.146 64 T CB -0.100 68.802 68.868 0.056 0.000 0.865 64 T HN 0.120 nan 8.240 nan 0.000 0.435 65 R N 0.924 121.337 120.500 -0.145 0.000 2.096 65 R HA -0.124 4.215 4.340 -0.002 0.000 0.240 65 R C 2.420 178.561 176.300 -0.265 0.000 1.139 65 R CA 1.610 57.609 56.100 -0.169 0.000 0.952 65 R CB -0.074 30.151 30.300 -0.126 0.000 0.854 65 R HN 0.366 nan 8.270 nan 0.000 0.436 66 K N -0.515 119.693 120.400 -0.320 0.000 2.026 66 K HA -0.106 4.213 4.320 -0.002 0.000 0.208 66 K C 2.000 178.093 176.600 -0.845 0.000 1.048 66 K CA 1.340 57.327 56.287 -0.499 0.000 0.929 66 K CB -0.285 31.957 32.500 -0.430 0.000 0.713 66 K HN 0.033 nan 8.250 nan 0.000 0.439 67 V N 1.814 121.357 119.914 -0.619 0.000 2.515 67 V HA -0.226 3.893 4.120 -0.002 0.000 0.250 67 V C 1.762 177.495 176.094 -0.601 0.000 1.058 67 V CA 1.716 63.694 62.300 -0.536 0.000 1.064 67 V CB -0.188 31.426 31.823 -0.349 0.000 0.675 67 V HN 0.260 nan 8.190 nan 0.000 0.461 68 K N -0.225 119.825 120.400 -0.584 0.000 2.155 68 K HA -0.014 4.304 4.320 -0.002 0.000 0.203 68 K C 2.200 178.612 176.600 -0.314 0.000 1.052 68 K CA 1.221 57.263 56.287 -0.409 0.000 0.948 68 K CB -0.294 32.065 32.500 -0.236 0.000 0.728 68 K HN 0.530 nan 8.250 nan 0.000 0.448 69 A N 1.272 123.897 122.820 -0.326 0.000 1.873 69 A HA -0.170 4.149 4.320 -0.002 0.000 0.215 69 A C 1.721 179.173 177.584 -0.220 0.000 1.186 69 A CA 1.361 53.258 52.037 -0.233 0.000 0.616 69 A CB -0.649 18.235 19.000 -0.192 0.000 0.823 69 A HN 0.219 nan 8.150 nan 0.000 0.442 70 H N -0.165 118.672 119.070 -0.389 0.000 2.352 70 H HA -0.098 4.457 4.556 -0.002 0.000 0.299 70 H C 2.563 177.406 175.328 -0.807 0.000 1.097 70 H CA 1.263 56.986 56.048 -0.542 0.000 1.311 70 H CB -0.953 28.586 29.762 -0.371 0.000 1.377 70 H HN 0.480 nan 8.280 nan 0.000 0.504 71 S N 0.057 115.185 115.700 -0.954 0.000 2.368 71 S HA -0.235 4.234 4.470 -0.002 0.000 0.226 71 S C 2.108 176.473 174.600 -0.393 0.000 1.044 71 S CA 1.585 59.184 58.200 -1.002 0.000 1.062 71 S CB 0.002 62.896 63.200 -0.510 0.000 0.931 71 S HN 0.414 nan 8.310 nan 0.000 0.440 72 Q N 0.031 119.668 119.800 -0.272 0.000 2.079 72 Q HA -0.089 4.250 4.340 -0.002 0.000 0.200 72 Q C 2.651 178.554 176.000 -0.163 0.000 0.974 72 Q CA 1.969 57.676 55.803 -0.160 0.000 0.840 72 Q CB -1.335 27.328 28.738 -0.125 0.000 0.898 72 Q HN 0.853 nan 8.270 nan 0.000 0.430 73 T N -0.859 113.550 114.554 -0.242 0.000 2.867 73 T HA -0.139 4.209 4.350 -0.002 0.000 0.268 73 T C 1.523 176.097 174.700 -0.210 0.000 1.057 73 T CA 1.008 62.965 62.100 -0.238 0.000 1.136 73 T CB -0.163 68.536 68.868 -0.282 0.000 0.874 73 T HN 0.263 nan 8.240 nan 0.000 0.466 74 H N 1.337 120.363 119.070 -0.073 0.000 2.491 74 H HA 0.175 4.729 4.556 -0.002 0.000 0.290 74 H C 2.531 177.867 175.328 0.013 0.000 1.050 74 H CA 0.960 57.014 56.048 0.009 0.000 1.309 74 H CB -0.131 29.684 29.762 0.088 0.000 1.392 74 H HN 0.520 nan 8.280 nan 0.000 0.554 75 R N 0.165 120.704 120.500 0.064 0.000 2.075 75 R HA -0.060 4.278 4.340 -0.002 0.000 0.232 75 R C 2.381 178.689 176.300 0.015 0.000 1.126 75 R CA 1.104 57.233 56.100 0.048 0.000 0.963 75 R CB -0.327 29.985 30.300 0.019 0.000 0.858 75 R HN 0.077 nan 8.270 nan 0.000 0.435 76 V N 1.973 121.876 119.914 -0.019 0.000 2.295 76 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 76 V C 1.634 177.689 176.094 -0.065 0.000 1.049 76 V CA 1.998 64.270 62.300 -0.047 0.000 1.024 76 V CB -0.495 31.291 31.823 -0.062 0.000 0.648 76 V HN 0.242 nan 8.190 nan 0.000 0.447 77 D N 0.148 120.529 120.400 -0.032 0.000 2.149 77 D HA -0.163 4.476 4.640 -0.002 0.000 0.198 77 D C 2.132 178.361 176.300 -0.119 0.000 0.990 77 D CA 1.194 55.155 54.000 -0.066 0.000 0.839 77 D CB -0.340 40.508 40.800 0.079 0.000 0.948 77 D HN 0.345 nan 8.370 nan 0.000 0.460 78 L N 0.651 121.864 121.223 -0.017 0.000 1.989 78 L HA -0.145 4.194 4.340 -0.002 0.000 0.211 78 L C 2.645 179.473 176.870 -0.070 0.000 1.071 78 L CA 1.723 56.565 54.840 0.003 0.000 0.749 78 L CB -0.803 41.314 42.059 0.097 0.000 0.890 78 L HN 0.107 nan 8.230 nan 0.000 0.431 79 G N -1.323 107.432 108.800 -0.074 0.000 2.440 79 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.218 79 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.218 79 G C 1.562 176.337 174.900 -0.208 0.000 1.154 79 G CA 1.321 46.359 45.100 -0.104 0.000 0.767 79 G HN 0.316 nan 8.290 nan 0.000 0.552 80 T N 1.328 115.704 114.554 -0.298 0.000 2.708 80 T HA -0.057 4.292 4.350 -0.002 0.000 0.266 80 T C 2.438 176.667 174.700 -0.786 0.000 1.037 80 T CA 1.105 62.881 62.100 -0.540 0.000 1.146 80 T CB -0.220 68.321 68.868 -0.544 0.000 0.865 80 T HN 0.159 nan 8.240 nan 0.000 0.435 81 L N 0.268 121.121 121.223 -0.617 0.000 2.093 81 L HA 0.026 4.365 4.340 -0.002 0.000 0.208 81 L C 2.813 179.552 176.870 -0.217 0.000 1.085 81 L CA 1.057 55.569 54.840 -0.547 0.000 0.755 81 L CB -0.458 41.054 42.059 -0.912 0.000 0.904 81 L HN 0.112 nan 8.230 nan 0.000 0.435 82 R N 0.237 120.627 120.500 -0.183 0.000 2.096 82 R HA -0.185 4.154 4.340 -0.002 0.000 0.240 82 R C 2.277 178.556 176.300 -0.035 0.000 1.139 82 R CA 1.702 57.757 56.100 -0.076 0.000 0.952 82 R CB -0.619 29.637 30.300 -0.073 0.000 0.854 82 R HN 0.442 nan 8.270 nan 0.000 0.436 83 G N -0.393 108.340 108.800 -0.112 0.000 2.446 83 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.217 83 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.217 83 G C 1.014 175.923 174.900 0.016 0.000 1.168 83 G CA 0.721 45.778 45.100 -0.072 0.000 0.771 83 G HN 0.298 nan 8.290 nan 0.000 0.551 84 Y N -0.314 119.896 120.300 -0.149 0.000 2.224 84 Y HA -0.019 4.530 4.550 -0.002 0.000 0.289 84 Y C 2.130 177.837 175.900 -0.322 0.000 1.146 84 Y CA 0.166 58.096 58.100 -0.284 0.000 1.182 84 Y CB -0.716 37.466 38.460 -0.464 0.000 0.983 84 Y HN 0.306 nan 8.280 nan 0.000 0.524 85 Y N -0.425 119.961 120.300 0.144 0.000 2.468 85 Y HA 0.147 4.696 4.550 -0.002 0.000 0.268 85 Y C 0.848 176.791 175.900 0.073 0.000 1.177 85 Y CA -0.428 57.740 58.100 0.113 0.000 1.265 85 Y CB -0.359 38.191 38.460 0.151 0.000 1.103 85 Y HN 0.032 nan 8.280 nan 0.000 0.522 86 N N 1.790 120.584 118.700 0.157 0.000 2.714 86 N HA -0.238 4.501 4.740 -0.002 0.000 0.253 86 N C -0.792 174.781 175.510 0.106 0.000 1.024 86 N CA 0.613 53.724 53.050 0.102 0.000 0.726 86 N CB -0.897 37.639 38.487 0.082 0.000 0.908 86 N HN 0.502 nan 8.380 nan 0.000 0.542 87 Q N -0.386 119.475 119.800 0.101 0.000 2.205 87 Q HA 0.491 4.830 4.340 -0.002 0.000 0.249 87 Q C 0.523 176.568 176.000 0.074 0.000 0.948 87 Q CA -0.576 55.280 55.803 0.089 0.000 0.895 87 Q CB 1.081 29.845 28.738 0.042 0.000 1.249 87 Q HN 0.505 nan 8.270 nan 0.000 0.458 88 S N -0.235 115.523 115.700 0.096 0.000 2.600 88 S HA 0.022 4.491 4.470 -0.002 0.000 0.265 88 S C 0.705 175.360 174.600 0.091 0.000 1.325 88 S CA -0.509 57.740 58.200 0.082 0.000 1.002 88 S CB 1.067 64.314 63.200 0.078 0.000 0.921 88 S HN 0.800 nan 8.310 nan 0.000 0.554 89 E N 0.368 120.609 120.200 0.068 0.000 2.427 89 E HA -0.001 4.348 4.350 -0.002 0.000 0.196 89 E C 1.873 178.520 176.600 0.078 0.000 1.028 89 E CA 0.624 57.064 56.400 0.065 0.000 0.864 89 E CB -0.287 29.439 29.700 0.042 0.000 0.813 89 E HN 0.801 nan 8.360 nan 0.000 0.514 90 A N 0.882 123.748 122.820 0.077 0.000 1.872 90 A HA 0.092 4.411 4.320 -0.002 0.000 0.214 90 A C 1.545 179.169 177.584 0.066 0.000 1.187 90 A CA 0.983 53.056 52.037 0.061 0.000 0.614 90 A CB -0.711 18.316 19.000 0.045 0.000 0.826 90 A HN 0.255 nan 8.150 nan 0.000 0.442 91 G N -0.186 108.676 108.800 0.103 0.000 2.491 91 G HA2 0.377 4.336 3.960 -0.002 0.000 0.242 91 G HA3 0.377 4.336 3.960 -0.002 0.000 0.242 91 G C 0.107 174.987 174.900 -0.034 0.000 1.266 91 G CA 0.510 45.618 45.100 0.014 0.000 0.844 91 G HN 0.362 nan 8.290 nan 0.000 0.571 92 S N 1.158 116.751 115.700 -0.178 0.000 2.505 92 S HA 0.319 4.788 4.470 -0.002 0.000 0.276 92 S C -0.124 174.215 174.600 -0.435 0.000 1.274 92 S CA -0.626 57.477 58.200 -0.162 0.000 1.053 92 S CB -0.062 63.075 63.200 -0.105 0.000 0.919 92 S HN 0.582 nan 8.310 nan 0.000 0.490 93 H N 2.375 121.452 119.070 0.011 0.000 2.731 93 H HA 0.446 5.000 4.556 -0.002 0.000 0.368 93 H C -0.585 174.750 175.328 0.011 0.000 1.168 93 H CA -0.630 55.401 56.048 -0.028 0.000 1.181 93 H CB 1.986 31.779 29.762 0.052 0.000 1.743 93 H HN 0.487 nan 8.280 nan 0.000 0.547 94 T N 2.121 116.713 114.554 0.062 0.000 2.809 94 T HA 0.300 4.648 4.350 -0.002 0.000 0.284 94 T C -0.146 174.664 174.700 0.185 0.000 0.992 94 T CA -0.603 61.547 62.100 0.083 0.000 0.957 94 T CB 1.148 70.019 68.868 0.005 0.000 0.942 94 T HN 0.169 nan 8.240 nan 0.000 0.439 95 V N 4.294 124.345 119.914 0.228 0.000 2.427 95 V HA 0.487 4.606 4.120 -0.002 0.000 0.286 95 V C -0.119 176.046 176.094 0.118 0.000 1.034 95 V CA -0.687 61.749 62.300 0.227 0.000 0.893 95 V CB 1.610 33.554 31.823 0.202 0.000 0.982 95 V HN 0.809 nan 8.190 nan 0.000 0.452 96 Q N 3.321 123.195 119.800 0.122 0.000 2.375 96 Q HA 0.656 4.995 4.340 -0.002 0.000 0.271 96 Q C -0.782 175.188 176.000 -0.051 0.000 1.074 96 Q CA -0.739 55.099 55.803 0.058 0.000 0.808 96 Q CB 3.171 31.965 28.738 0.092 0.000 1.327 96 Q HN 0.676 nan 8.270 nan 0.000 0.441 97 R N 2.568 123.001 120.500 -0.111 0.000 2.628 97 R HA 0.606 4.944 4.340 -0.002 0.000 0.288 97 R C -1.668 174.648 176.300 0.026 0.000 0.980 97 R CA -0.545 55.358 56.100 -0.328 0.000 0.891 97 R CB 1.594 31.517 30.300 -0.627 0.000 1.188 97 R HN 0.598 nan 8.270 nan 0.000 0.450 98 M N 5.237 124.816 119.600 -0.035 0.000 2.386 98 M HA 0.361 4.839 4.480 -0.002 0.000 0.293 98 M C -2.089 174.259 176.300 0.079 0.000 1.120 98 M CA -0.643 54.613 55.300 -0.074 0.000 0.909 98 M CB 1.937 34.450 32.600 -0.145 0.000 1.661 98 M HN 0.749 nan 8.290 nan 0.000 0.452 99 Y N 1.596 121.954 120.300 0.097 0.000 2.625 99 Y HA 0.932 5.481 4.550 -0.002 0.000 0.338 99 Y C -0.470 175.608 175.900 0.297 0.000 1.123 99 Y CA -0.256 58.010 58.100 0.277 0.000 1.046 99 Y CB 1.113 39.849 38.460 0.460 0.000 1.299 99 Y HN 0.969 nan 8.280 nan 0.000 0.464 100 G N -0.590 108.614 108.800 0.675 0.000 2.368 100 G HA2 0.432 4.390 3.960 -0.002 0.000 0.269 100 G HA3 0.432 4.390 3.960 -0.002 0.000 0.269 100 G C -1.612 173.606 174.900 0.530 0.000 1.291 100 G CA -0.409 45.062 45.100 0.617 0.000 0.903 100 G HN 1.633 nan 8.290 nan 0.000 0.483 101 c N -0.784 118.058 118.600 0.403 0.000 2.898 101 c HA 0.891 5.459 4.570 -0.002 0.000 0.304 101 c C -1.228 172.991 174.090 0.215 0.000 1.237 101 c CA -1.234 55.290 56.329 0.324 0.000 1.529 101 c CB 1.635 44.334 42.510 0.316 0.000 2.021 101 c HN 0.726 nan 8.230 nan 0.000 0.474 102 D N 1.160 121.615 120.400 0.091 0.000 2.198 102 D HA 0.626 5.265 4.640 -0.002 0.000 0.247 102 D C -0.125 176.140 176.300 -0.059 0.000 1.010 102 D CA -0.109 53.909 54.000 0.030 0.000 0.880 102 D CB 2.092 42.903 40.800 0.017 0.000 1.209 102 D HN 0.858 nan 8.370 nan 0.000 0.451 103 V N -1.364 118.554 119.914 0.006 0.000 2.715 103 V HA 0.920 5.039 4.120 -0.002 0.000 0.310 103 V C 0.692 176.824 176.094 0.063 0.000 1.054 103 V CA -0.768 61.552 62.300 0.032 0.000 0.928 103 V CB 1.430 33.296 31.823 0.072 0.000 1.007 103 V HN 0.500 nan 8.190 nan 0.000 0.437 104 G N 1.571 110.418 108.800 0.078 0.000 2.553 104 G HA2 0.338 4.297 3.960 -0.002 0.000 0.278 104 G HA3 0.338 4.297 3.960 -0.002 0.000 0.278 104 G C 0.831 175.860 174.900 0.215 0.000 1.349 104 G CA 0.145 45.303 45.100 0.096 0.000 1.037 104 G HN 0.933 nan 8.290 nan 0.000 0.508 105 S N 0.220 116.019 115.700 0.165 0.000 2.442 105 S HA -0.125 4.344 4.470 -0.002 0.000 0.236 105 S C 1.875 176.568 174.600 0.155 0.000 1.007 105 S CA 1.587 59.902 58.200 0.192 0.000 0.965 105 S CB -0.223 63.030 63.200 0.087 0.000 0.773 105 S HN 0.750 nan 8.310 nan 0.000 0.504 106 D N -1.005 119.472 120.400 0.128 0.000 2.363 106 D HA -0.111 4.527 4.640 -0.002 0.000 0.226 106 D C -0.047 176.359 176.300 0.177 0.000 1.020 106 D CA 0.013 54.054 54.000 0.069 0.000 0.892 106 D CB -0.527 40.304 40.800 0.052 0.000 0.900 106 D HN 0.368 nan 8.370 nan 0.000 0.531 107 W N 1.014 122.337 121.300 0.037 0.000 4.233 107 W HA -0.259 4.399 4.660 -0.003 0.000 0.328 107 W C -0.225 176.319 176.519 0.041 0.000 1.212 107 W CA -0.396 56.972 57.345 0.038 0.000 0.752 107 W CB -2.621 26.842 29.460 0.005 0.000 2.277 107 W HN 0.127 nan 8.180 nan 0.000 1.465 108 R N -0.065 120.577 120.500 0.236 0.000 2.573 108 R HA 0.472 4.811 4.340 -0.002 0.000 0.272 108 R C 0.352 176.763 176.300 0.185 0.000 1.009 108 R CA -1.287 54.926 56.100 0.188 0.000 1.059 108 R CB 0.579 30.965 30.300 0.143 0.000 1.112 108 R HN -0.157 nan 8.270 nan 0.000 0.517 109 F N 2.038 122.020 119.950 0.054 0.000 2.623 109 F HA -0.160 4.365 4.527 -0.004 0.000 0.386 109 F C 0.616 176.437 175.800 0.034 0.000 1.068 109 F CA 0.415 58.437 58.000 0.036 0.000 1.265 109 F CB 0.472 39.480 39.000 0.015 0.000 1.026 109 F HN 0.402 nan 8.300 nan 0.000 0.568 110 L N 5.839 126.571 121.223 -0.818 0.000 2.588 110 L HA 0.407 4.746 4.340 -0.002 0.000 0.194 110 L C -0.090 176.194 176.870 -0.977 0.000 1.070 110 L CA 0.877 55.338 54.840 -0.632 0.000 0.852 110 L CB -0.216 41.676 42.059 -0.277 0.000 1.199 110 L HN 0.754 nan 8.230 nan 0.000 0.486 111 R N -1.411 118.409 120.500 -1.133 0.000 2.716 111 R HA 0.699 5.038 4.340 -0.002 0.000 0.271 111 R C -0.920 175.103 176.300 -0.460 0.000 1.028 111 R CA -0.577 55.057 56.100 -0.777 0.000 0.883 111 R CB 0.798 30.825 30.300 -0.454 0.000 1.250 111 R HN 0.061 nan 8.270 nan 0.000 0.465 112 G N 0.520 109.194 108.800 -0.209 0.000 2.612 112 G HA2 0.698 4.657 3.960 -0.002 0.000 0.298 112 G HA3 0.698 4.657 3.960 -0.002 0.000 0.298 112 G C -1.949 172.824 174.900 -0.213 0.000 1.336 112 G CA -0.659 44.490 45.100 0.081 0.000 0.953 112 G HN 0.372 nan 8.290 nan 0.000 0.482 113 Y N -0.103 120.362 120.300 0.276 0.000 2.534 113 Y HA 0.643 5.192 4.550 -0.001 0.000 0.345 113 Y C -0.355 175.789 175.900 0.407 0.000 1.031 113 Y CA -0.893 57.368 58.100 0.269 0.000 1.022 113 Y CB 2.878 41.463 38.460 0.209 0.000 1.292 113 Y HN 0.684 nan 8.280 nan 0.000 0.459 114 H N 2.435 121.782 119.070 0.461 0.000 3.235 114 H HA 0.370 4.925 4.556 -0.002 0.000 0.324 114 H C -2.041 173.626 175.328 0.565 0.000 1.059 114 H CA -0.385 55.958 56.048 0.492 0.000 1.497 114 H CB 1.350 31.357 29.762 0.409 0.000 1.986 114 H HN 0.936 nan 8.280 nan 0.000 0.444 115 Q N 3.651 123.600 119.800 0.249 0.000 2.379 115 Q HA 0.411 4.750 4.340 -0.002 0.000 0.278 115 Q C -1.614 174.574 176.000 0.313 0.000 1.068 115 Q CA -0.678 55.355 55.803 0.383 0.000 0.816 115 Q CB 3.168 32.086 28.738 0.299 0.000 1.387 115 Q HN 0.514 nan 8.270 nan 0.000 0.413 116 Y N -0.272 120.200 120.300 0.286 0.000 2.536 116 Y HA 0.843 5.392 4.550 -0.003 0.000 0.347 116 Y C -0.382 175.691 175.900 0.289 0.000 1.000 116 Y CA -1.029 57.233 58.100 0.270 0.000 1.051 116 Y CB 2.272 40.924 38.460 0.320 0.000 1.259 116 Y HN 0.653 nan 8.280 nan 0.000 0.468 117 A N 1.584 124.640 122.820 0.393 0.000 2.413 117 A HA 0.694 5.013 4.320 -0.002 0.000 0.307 117 A C -2.432 175.364 177.584 0.352 0.000 1.087 117 A CA -0.617 51.627 52.037 0.344 0.000 0.750 117 A CB 1.198 20.327 19.000 0.216 0.000 1.296 117 A HN 0.632 nan 8.150 nan 0.000 0.423 118 Y N 1.053 121.449 120.300 0.160 0.000 2.361 118 Y HA 0.417 4.966 4.550 -0.002 0.000 0.337 118 Y C -0.325 175.604 175.900 0.048 0.000 0.965 118 Y CA -1.083 57.051 58.100 0.056 0.000 1.091 118 Y CB 1.168 39.606 38.460 -0.035 0.000 1.182 118 Y HN 0.886 nan 8.280 nan 0.000 0.450 119 D N 4.544 124.736 120.400 -0.347 0.000 2.701 119 D HA -0.190 4.448 4.640 -0.002 0.000 0.235 119 D C 1.195 177.425 176.300 -0.118 0.000 1.155 119 D CA 1.986 55.806 54.000 -0.300 0.000 0.649 119 D CB -1.119 39.405 40.800 -0.459 0.000 1.050 119 D HN 1.258 nan 8.370 nan 0.000 0.425 120 G N -0.528 108.257 108.800 -0.026 0.000 2.159 120 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.256 120 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.256 120 G C 0.296 175.222 174.900 0.043 0.000 0.977 120 G CA 0.789 45.895 45.100 0.011 0.000 0.652 120 G HN 0.655 nan 8.290 nan 0.000 0.531 121 K N 0.949 121.394 120.400 0.073 0.000 2.270 121 K HA 0.478 4.796 4.320 -0.002 0.000 0.255 121 K C -0.320 176.391 176.600 0.186 0.000 0.936 121 K CA -0.895 55.455 56.287 0.106 0.000 0.809 121 K CB 0.800 33.351 32.500 0.086 0.000 1.131 121 K HN -0.022 nan 8.250 nan 0.000 0.427 122 D N 3.405 123.909 120.400 0.173 0.000 2.772 122 D HA -0.148 4.491 4.640 -0.002 0.000 0.227 122 D C -0.123 176.340 176.300 0.271 0.000 1.114 122 D CA 0.895 55.023 54.000 0.213 0.000 0.832 122 D CB 0.346 41.241 40.800 0.158 0.000 1.154 122 D HN 0.558 nan 8.370 nan 0.000 0.514 123 Y N 3.383 123.803 120.300 0.200 0.000 2.583 123 Y HA 0.349 4.897 4.550 -0.002 0.000 0.270 123 Y C 0.310 176.285 175.900 0.125 0.000 1.113 123 Y CA 0.069 58.277 58.100 0.181 0.000 1.307 123 Y CB 0.671 39.264 38.460 0.221 0.000 1.369 123 Y HN 0.420 nan 8.280 nan 0.000 0.506 124 I N 0.862 121.571 120.570 0.231 0.000 2.752 124 I HA 0.668 4.836 4.170 -0.002 0.000 0.295 124 I C -1.841 174.546 176.117 0.451 0.000 1.219 124 I CA -0.957 60.438 61.300 0.157 0.000 1.030 124 I CB 2.019 39.946 38.000 -0.121 0.000 1.259 124 I HN 0.174 nan 8.210 nan 0.000 0.423 125 A N 6.501 129.627 122.820 0.510 0.000 2.455 125 A HA 0.644 4.963 4.320 -0.002 0.000 0.300 125 A C -1.697 176.234 177.584 0.577 0.000 1.040 125 A CA -0.525 51.841 52.037 0.547 0.000 0.697 125 A CB 1.605 20.814 19.000 0.349 0.000 1.265 125 A HN 0.661 nan 8.150 nan 0.000 0.407 126 L N 1.957 123.463 121.223 0.471 0.000 2.410 126 L HA 0.336 4.675 4.340 -0.002 0.000 0.273 126 L C 0.458 177.307 176.870 -0.035 0.000 1.152 126 L CA 0.497 55.268 54.840 -0.116 0.000 0.855 126 L CB 0.205 42.126 42.059 -0.231 0.000 1.129 126 L HN 0.720 nan 8.230 nan 0.000 0.463 127 K N 3.626 123.943 120.400 -0.138 0.000 2.120 127 K HA 0.120 4.439 4.320 -0.002 0.000 0.245 127 K C 0.948 177.499 176.600 -0.082 0.000 1.024 127 K CA -0.429 55.822 56.287 -0.059 0.000 0.906 127 K CB 0.474 32.943 32.500 -0.052 0.000 1.051 127 K HN 0.610 nan 8.250 nan 0.000 0.491 128 E N 1.317 121.484 120.200 -0.055 0.000 2.118 128 E HA -0.227 4.122 4.350 -0.002 0.000 0.195 128 E C 1.212 177.789 176.600 -0.039 0.000 0.992 128 E CA 1.773 58.133 56.400 -0.067 0.000 0.804 128 E CB -0.073 29.597 29.700 -0.051 0.000 0.741 128 E HN 0.608 nan 8.360 nan 0.000 0.458 129 D N 0.395 120.770 120.400 -0.043 0.000 2.350 129 D HA -0.163 4.476 4.640 -0.002 0.000 0.216 129 D C 0.975 177.240 176.300 -0.058 0.000 0.968 129 D CA 0.367 54.347 54.000 -0.034 0.000 0.894 129 D CB -0.463 40.316 40.800 -0.035 0.000 0.909 129 D HN 0.202 nan 8.370 nan 0.000 0.520 130 L N -1.778 119.383 121.223 -0.103 0.000 3.865 130 L HA -0.291 4.047 4.340 -0.002 0.000 0.408 130 L C 0.988 177.746 176.870 -0.186 0.000 1.209 130 L CA 0.509 55.258 54.840 -0.151 0.000 0.940 130 L CB -1.780 40.227 42.059 -0.086 0.000 1.971 130 L HN 0.164 nan 8.230 nan 0.000 0.899 131 R N -1.138 119.242 120.500 -0.200 0.000 2.513 131 R HA 0.218 4.557 4.340 -0.002 0.000 0.245 131 R C 0.630 176.802 176.300 -0.212 0.000 0.908 131 R CA 0.758 56.767 56.100 -0.152 0.000 1.023 131 R CB 1.024 31.284 30.300 -0.067 0.000 1.338 131 R HN 0.481 nan 8.270 nan 0.000 0.575 132 S N -1.117 114.392 115.700 -0.318 0.000 2.667 132 S HA 0.574 5.043 4.470 -0.002 0.000 0.292 132 S C -1.363 172.975 174.600 -0.437 0.000 1.126 132 S CA -0.928 57.118 58.200 -0.257 0.000 0.881 132 S CB 1.450 64.620 63.200 -0.051 0.000 1.132 132 S HN 0.181 nan 8.310 nan 0.000 0.492 133 W N 0.402 121.757 121.300 0.091 0.000 2.666 133 W HA 0.562 5.222 4.660 -0.000 0.000 0.334 133 W C -0.494 176.054 176.519 0.049 0.000 1.051 133 W CA -0.554 56.852 57.345 0.101 0.000 1.224 133 W CB 2.192 31.710 29.460 0.097 0.000 1.405 133 W HN 0.571 nan 8.180 nan 0.000 0.513 134 T N 2.746 117.478 114.554 0.296 0.000 2.749 134 T HA 0.618 4.967 4.350 -0.002 0.000 0.287 134 T C -0.261 174.507 174.700 0.113 0.000 0.970 134 T CA -0.410 61.788 62.100 0.164 0.000 0.980 134 T CB 0.778 69.728 68.868 0.137 0.000 0.924 134 T HN 0.466 nan 8.240 nan 0.000 0.456 135 A N 2.113 124.935 122.820 0.004 0.000 2.303 135 A HA 0.744 5.063 4.320 -0.002 0.000 0.320 135 A C 1.170 178.677 177.584 -0.128 0.000 1.192 135 A CA -0.752 51.201 52.037 -0.141 0.000 0.821 135 A CB 0.747 19.603 19.000 -0.240 0.000 1.188 135 A HN 0.926 nan 8.150 nan 0.000 0.492 136 A N 2.135 124.863 122.820 -0.153 0.000 2.119 136 A HA 0.373 4.691 4.320 -0.002 0.000 0.216 136 A C 0.613 178.167 177.584 -0.050 0.000 1.152 136 A CA 1.647 53.648 52.037 -0.059 0.000 0.708 136 A CB -0.379 18.622 19.000 0.000 0.000 0.805 136 A HN 0.968 nan 8.150 nan 0.000 0.460 137 D N -4.651 115.679 120.400 -0.116 0.000 2.992 137 D HA 0.141 4.780 4.640 -0.002 0.000 0.349 137 D C 0.483 176.682 176.300 -0.169 0.000 1.393 137 D CA -0.629 53.323 54.000 -0.081 0.000 0.887 137 D CB -0.431 40.384 40.800 0.026 0.000 1.447 137 D HN -0.200 nan 8.370 nan 0.000 0.524 138 M N 0.040 119.551 119.600 -0.150 0.000 2.117 138 M HA 0.066 4.544 4.480 -0.002 0.000 0.262 138 M C 2.093 178.175 176.300 -0.363 0.000 1.065 138 M CA 2.245 57.416 55.300 -0.215 0.000 1.114 138 M CB -1.568 30.935 32.600 -0.163 0.000 1.361 138 M HN 0.683 nan 8.290 nan 0.000 0.408 139 A N 0.019 122.586 122.820 -0.421 0.000 1.902 139 A HA 0.018 4.337 4.320 -0.002 0.000 0.217 139 A C 2.402 179.624 177.584 -0.603 0.000 1.181 139 A CA 2.081 53.730 52.037 -0.647 0.000 0.623 139 A CB -0.908 17.670 19.000 -0.703 0.000 0.818 139 A HN 0.477 nan 8.150 nan 0.000 0.443 140 A N -0.940 121.507 122.820 -0.621 0.000 1.930 140 A HA -0.173 4.145 4.320 -0.002 0.000 0.217 140 A C 2.081 179.263 177.584 -0.669 0.000 1.175 140 A CA 1.633 53.105 52.037 -0.941 0.000 0.627 140 A CB -0.497 17.843 19.000 -1.100 0.000 0.815 140 A HN 0.625 nan 8.150 nan 0.000 0.443 141 Q N -0.849 118.630 119.800 -0.534 0.000 2.170 141 Q HA -0.112 4.227 4.340 -0.002 0.000 0.203 141 Q C 2.076 177.643 176.000 -0.723 0.000 0.976 141 Q CA 1.845 57.306 55.803 -0.571 0.000 0.858 141 Q CB -0.282 28.213 28.738 -0.405 0.000 0.907 141 Q HN 0.690 nan 8.270 nan 0.000 0.433 142 T N -0.129 114.082 114.554 -0.572 0.000 2.746 142 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 142 T C 1.841 176.268 174.700 -0.455 0.000 1.039 142 T CA 1.715 63.530 62.100 -0.476 0.000 1.142 142 T CB -0.372 68.089 68.868 -0.678 0.000 0.866 142 T HN 0.330 nan 8.240 nan 0.000 0.444 143 T N 1.599 115.820 114.554 -0.554 0.000 2.737 143 T HA -0.057 4.291 4.350 -0.002 0.000 0.265 143 T C 1.959 176.103 174.700 -0.926 0.000 1.038 143 T CA 1.185 62.874 62.100 -0.685 0.000 1.144 143 T CB -0.198 68.238 68.868 -0.720 0.000 0.866 143 T HN 0.398 nan 8.240 nan 0.000 0.434 144 K N 0.383 120.285 120.400 -0.830 0.000 2.059 144 K HA -0.244 4.075 4.320 -0.002 0.000 0.212 144 K C 2.049 178.416 176.600 -0.388 0.000 1.050 144 K CA 1.894 57.776 56.287 -0.675 0.000 0.927 144 K CB -0.259 31.935 32.500 -0.510 0.000 0.714 144 K HN 0.590 nan 8.250 nan 0.000 0.447 145 H N -0.237 118.687 119.070 -0.244 0.000 2.353 145 H HA -0.071 4.483 4.556 -0.002 0.000 0.300 145 H C 2.091 177.351 175.328 -0.113 0.000 1.090 145 H CA 1.553 57.515 56.048 -0.143 0.000 1.327 145 H CB 0.146 29.828 29.762 -0.133 0.000 1.383 145 H HN 0.207 nan 8.280 nan 0.000 0.508 146 K N 0.004 120.379 120.400 -0.040 0.000 2.063 146 K HA -0.186 4.133 4.320 -0.002 0.000 0.208 146 K C 1.640 178.327 176.600 0.147 0.000 1.048 146 K CA 1.362 57.663 56.287 0.024 0.000 0.928 146 K CB -0.049 32.454 32.500 0.004 0.000 0.713 146 K HN 0.344 nan 8.250 nan 0.000 0.442 147 W N 1.599 122.759 121.300 -0.234 0.000 2.467 147 W HA -0.014 4.645 4.660 -0.002 0.000 0.275 147 W C 1.690 178.137 176.519 -0.119 0.000 1.239 147 W CA 0.422 57.606 57.345 -0.268 0.000 1.266 147 W CB -0.475 28.605 29.460 -0.633 0.000 1.112 147 W HN 0.197 nan 8.180 nan 0.000 0.576 148 E N -0.136 120.142 120.200 0.130 0.000 2.072 148 E HA -0.088 4.261 4.350 -0.002 0.000 0.190 148 E C 2.329 178.862 176.600 -0.110 0.000 0.982 148 E CA 1.312 57.779 56.400 0.111 0.000 0.803 148 E CB -0.339 29.452 29.700 0.151 0.000 0.755 148 E HN 0.097 nan 8.360 nan 0.000 0.453 149 A N 1.169 123.933 122.820 -0.094 0.000 1.968 149 A HA 0.029 4.348 4.320 -0.002 0.000 0.217 149 A C 2.211 179.636 177.584 -0.264 0.000 1.169 149 A CA 1.347 53.273 52.037 -0.185 0.000 0.638 149 A CB -0.241 18.716 19.000 -0.071 0.000 0.812 149 A HN 0.248 nan 8.150 nan 0.000 0.446 150 A N -1.856 120.884 122.820 -0.134 0.000 2.251 150 A HA 0.228 4.547 4.320 -0.002 0.000 0.209 150 A C 0.583 178.160 177.584 -0.013 0.000 1.187 150 A CA 0.352 52.348 52.037 -0.067 0.000 0.823 150 A CB -0.578 18.412 19.000 -0.017 0.000 0.846 150 A HN 0.589 nan 8.150 nan 0.000 0.486 151 H N -1.725 117.386 119.070 0.068 0.000 2.770 151 H HA -0.138 4.417 4.556 -0.001 0.000 0.309 151 H C 1.211 176.572 175.328 0.054 0.000 1.206 151 H CA 0.631 56.723 56.048 0.074 0.000 1.147 151 H CB -2.052 27.733 29.762 0.038 0.000 1.422 151 H HN 0.290 nan 8.280 nan 0.000 0.420 152 V N -0.014 119.973 119.914 0.121 0.000 2.358 152 V HA -0.263 3.855 4.120 -0.002 0.000 0.246 152 V C 2.637 178.805 176.094 0.123 0.000 1.047 152 V CA 2.109 64.404 62.300 -0.008 0.000 1.035 152 V CB -0.592 31.042 31.823 -0.316 0.000 0.658 152 V HN 0.714 nan 8.190 nan 0.000 0.452 153 A N -0.155 122.883 122.820 0.364 0.000 1.940 153 A HA -0.268 4.051 4.320 -0.002 0.000 0.219 153 A C 2.104 179.706 177.584 0.030 0.000 1.176 153 A CA 2.106 54.239 52.037 0.160 0.000 0.631 153 A CB -0.482 18.544 19.000 0.045 0.000 0.814 153 A HN 0.572 nan 8.150 nan 0.000 0.446 154 E N -0.206 120.038 120.200 0.073 0.000 2.077 154 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 154 E C 2.256 178.851 176.600 -0.009 0.000 0.989 154 E CA 1.582 57.995 56.400 0.022 0.000 0.800 154 E CB -0.223 29.497 29.700 0.033 0.000 0.746 154 E HN 0.770 nan 8.360 nan 0.000 0.452 155 Q N -0.377 119.417 119.800 -0.011 0.000 2.079 155 Q HA -0.114 4.225 4.340 -0.002 0.000 0.200 155 Q C 1.874 177.843 176.000 -0.053 0.000 0.974 155 Q CA 0.704 56.481 55.803 -0.043 0.000 0.840 155 Q CB -0.034 28.657 28.738 -0.078 0.000 0.898 155 Q HN 0.174 nan 8.270 nan 0.000 0.430 156 L N 0.849 122.019 121.223 -0.089 0.000 2.046 156 L HA -0.179 4.159 4.340 -0.002 0.000 0.208 156 L C 2.401 179.272 176.870 0.001 0.000 1.077 156 L CA 1.791 56.579 54.840 -0.086 0.000 0.747 156 L CB -0.936 41.016 42.059 -0.179 0.000 0.896 156 L HN 0.194 nan 8.230 nan 0.000 0.432 157 R N -0.225 120.248 120.500 -0.046 0.000 2.083 157 R HA -0.167 4.171 4.340 -0.002 0.000 0.237 157 R C 2.197 178.436 176.300 -0.101 0.000 1.137 157 R CA 1.743 57.791 56.100 -0.086 0.000 0.951 157 R CB -0.325 29.914 30.300 -0.102 0.000 0.851 157 R HN 0.282 nan 8.270 nan 0.000 0.434 158 A N -0.035 122.751 122.820 -0.055 0.000 1.940 158 A HA -0.221 4.097 4.320 -0.002 0.000 0.219 158 A C 2.085 179.674 177.584 0.008 0.000 1.176 158 A CA 1.482 53.495 52.037 -0.041 0.000 0.631 158 A CB -0.911 18.078 19.000 -0.018 0.000 0.814 158 A HN 0.695 nan 8.150 nan 0.000 0.446 159 Y N 0.397 120.656 120.300 -0.068 0.000 2.184 159 Y HA -0.094 4.456 4.550 -0.001 0.000 0.290 159 Y C 1.916 177.825 175.900 0.015 0.000 1.129 159 Y CA 1.767 59.852 58.100 -0.025 0.000 1.144 159 Y CB -0.343 38.084 38.460 -0.055 0.000 0.995 159 Y HN 0.185 nan 8.280 nan 0.000 0.513 160 L N 0.193 121.401 121.223 -0.024 0.000 2.079 160 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 160 L C 2.148 178.917 176.870 -0.168 0.000 1.081 160 L CA 1.936 56.755 54.840 -0.036 0.000 0.752 160 L CB -0.470 41.676 42.059 0.147 0.000 0.896 160 L HN 0.333 nan 8.230 nan 0.000 0.433 161 E N -0.802 119.172 120.200 -0.377 0.000 2.318 161 E HA 0.005 4.354 4.350 -0.002 0.000 0.193 161 E C 1.756 178.224 176.600 -0.219 0.000 0.998 161 E CA 0.513 56.590 56.400 -0.538 0.000 0.859 161 E CB 0.184 29.499 29.700 -0.641 0.000 0.812 161 E HN 0.517 nan 8.360 nan 0.000 0.492 162 G N 0.513 109.222 108.800 -0.151 0.000 2.606 162 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.213 162 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.213 162 G C 1.346 176.220 174.900 -0.043 0.000 2.020 162 G CA 0.458 45.518 45.100 -0.068 0.000 0.814 162 G HN 0.025 nan 8.290 nan 0.000 0.685 163 T N 0.473 115.019 114.554 -0.013 0.000 2.649 163 T HA -0.306 4.043 4.350 -0.002 0.000 0.268 163 T C 2.281 177.016 174.700 0.058 0.000 1.036 163 T CA 1.731 63.894 62.100 0.105 0.000 1.157 163 T CB -0.788 68.175 68.868 0.160 0.000 0.861 163 T HN 0.373 nan 8.240 nan 0.000 0.445 164 c N 0.899 119.292 118.600 -0.346 0.000 2.413 164 c HA -0.062 4.507 4.570 -0.002 0.000 0.277 164 c C 2.814 176.931 174.090 0.045 0.000 1.228 164 c CA 0.757 56.955 56.329 -0.218 0.000 1.731 164 c CB -1.261 41.005 42.510 -0.406 0.000 2.042 164 c HN 0.426 nan 8.230 nan 0.000 0.468 165 V N 0.769 120.702 119.914 0.031 0.000 2.343 165 V HA -0.203 3.916 4.120 -0.002 0.000 0.247 165 V C 2.394 178.494 176.094 0.010 0.000 1.051 165 V CA 2.424 64.763 62.300 0.066 0.000 1.036 165 V CB -0.789 31.108 31.823 0.122 0.000 0.654 165 V HN 0.615 nan 8.190 nan 0.000 0.451 166 E N -1.189 119.012 120.200 0.002 0.000 2.077 166 E HA -0.248 4.100 4.350 -0.002 0.000 0.193 166 E C 2.048 178.494 176.600 -0.256 0.000 0.989 166 E CA 1.756 58.097 56.400 -0.098 0.000 0.800 166 E CB -0.222 29.427 29.700 -0.084 0.000 0.746 166 E HN 0.715 nan 8.360 nan 0.000 0.452 167 W N 0.695 121.886 121.300 -0.182 0.000 2.418 167 W HA -0.073 4.585 4.660 -0.002 0.000 0.292 167 W C 2.150 178.298 176.519 -0.618 0.000 1.213 167 W CA 0.220 57.322 57.345 -0.405 0.000 1.283 167 W CB -0.471 28.834 29.460 -0.257 0.000 1.119 167 W HN 0.121 nan 8.180 nan 0.000 0.542 168 L N 1.197 122.354 121.223 -0.110 0.000 2.017 168 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 168 L C 2.308 178.982 176.870 -0.327 0.000 1.073 168 L CA 1.907 56.674 54.840 -0.122 0.000 0.745 168 L CB -0.951 41.092 42.059 -0.027 0.000 0.894 168 L HN -0.075 nan 8.230 nan 0.000 0.432 169 R N -0.654 119.652 120.500 -0.323 0.000 2.096 169 R HA -0.219 4.119 4.340 -0.002 0.000 0.240 169 R C 2.497 178.613 176.300 -0.307 0.000 1.139 169 R CA 1.942 57.830 56.100 -0.353 0.000 0.952 169 R CB -0.563 29.689 30.300 -0.079 0.000 0.854 169 R HN 0.430 nan 8.270 nan 0.000 0.436 170 R N 0.115 120.401 120.500 -0.358 0.000 2.081 170 R HA -0.182 4.157 4.340 -0.002 0.000 0.235 170 R C 1.800 177.971 176.300 -0.215 0.000 1.131 170 R CA 1.602 57.496 56.100 -0.343 0.000 0.960 170 R CB -0.229 29.728 30.300 -0.571 0.000 0.856 170 R HN 0.217 nan 8.270 nan 0.000 0.436 171 Y N 1.059 121.243 120.300 -0.193 0.000 2.181 171 Y HA -0.145 4.404 4.550 -0.001 0.000 0.288 171 Y C 2.240 177.801 175.900 -0.565 0.000 1.146 171 Y CA 0.824 58.740 58.100 -0.306 0.000 1.164 171 Y CB -0.717 37.548 38.460 -0.325 0.000 0.982 171 Y HN 0.032 nan 8.280 nan 0.000 0.515 172 L N -0.212 120.771 121.223 -0.400 0.000 2.079 172 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 172 L C 2.204 178.900 176.870 -0.289 0.000 1.081 172 L CA 1.645 56.173 54.840 -0.519 0.000 0.752 172 L CB -0.445 41.060 42.059 -0.923 0.000 0.896 172 L HN 0.267 nan 8.230 nan 0.000 0.433 173 E N -0.463 119.642 120.200 -0.158 0.000 2.051 173 E HA -0.134 4.215 4.350 -0.002 0.000 0.189 173 E C 1.924 178.490 176.600 -0.057 0.000 0.979 173 E CA 0.835 57.219 56.400 -0.027 0.000 0.803 173 E CB -0.032 29.684 29.700 0.026 0.000 0.761 173 E HN 0.412 nan 8.360 nan 0.000 0.451 174 N N 0.319 118.983 118.700 -0.060 0.000 2.244 174 N HA -0.067 4.672 4.740 -0.002 0.000 0.183 174 N C 1.439 176.935 175.510 -0.023 0.000 1.016 174 N CA 1.189 54.245 53.050 0.011 0.000 0.866 174 N CB -0.138 38.416 38.487 0.111 0.000 0.980 174 N HN 0.150 nan 8.380 nan 0.000 0.430 175 G N 0.417 109.047 108.800 -0.283 0.000 3.609 175 G HA2 -0.000 3.958 3.960 -0.002 0.000 0.280 175 G HA3 -0.000 3.958 3.960 -0.002 0.000 0.280 175 G C 1.198 175.843 174.900 -0.425 0.000 1.155 175 G CA -0.364 44.398 45.100 -0.562 0.000 0.876 175 G HN 0.152 nan 8.290 nan 0.000 0.535 176 K N 0.647 120.921 120.400 -0.209 0.000 2.097 176 K HA -0.232 4.087 4.320 -0.002 0.000 0.214 176 K C 1.956 178.514 176.600 -0.069 0.000 1.052 176 K CA 1.811 58.035 56.287 -0.106 0.000 0.932 176 K CB -0.075 32.407 32.500 -0.030 0.000 0.716 176 K HN 0.441 nan 8.250 nan 0.000 0.455 177 E N -0.896 119.274 120.200 -0.050 0.000 2.150 177 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 177 E C 1.537 178.117 176.600 -0.033 0.000 0.985 177 E CA 1.432 57.823 56.400 -0.016 0.000 0.814 177 E CB 0.196 29.902 29.700 0.010 0.000 0.752 177 E HN 0.401 nan 8.360 nan 0.000 0.466 178 T N 0.412 114.916 114.554 -0.083 0.000 2.901 178 T HA 0.051 4.400 4.350 -0.002 0.000 0.252 178 T C 1.839 176.437 174.700 -0.170 0.000 1.035 178 T CA 0.451 62.481 62.100 -0.117 0.000 1.142 178 T CB 0.077 68.924 68.868 -0.035 0.000 0.869 178 T HN 0.085 nan 8.240 nan 0.000 0.442 179 L N 0.484 121.582 121.223 -0.209 0.000 2.354 179 L HA 0.204 4.543 4.340 -0.002 0.000 0.212 179 L C 2.100 179.016 176.870 0.077 0.000 1.091 179 L CA 0.758 55.533 54.840 -0.109 0.000 0.828 179 L CB -0.253 41.598 42.059 -0.347 0.000 0.973 179 L HN 0.178 nan 8.230 nan 0.000 0.461 180 Q N 0.867 120.694 119.800 0.044 0.000 2.246 180 Q HA 0.092 4.431 4.340 -0.002 0.000 0.202 180 Q C 0.251 176.358 176.000 0.178 0.000 0.883 180 Q CA -0.215 55.678 55.803 0.150 0.000 0.952 180 Q CB 0.428 29.239 28.738 0.121 0.000 1.078 180 Q HN 0.434 nan 8.270 nan 0.000 0.493 181 R N 0.673 121.280 120.500 0.177 0.000 2.500 181 R HA 0.362 4.701 4.340 -0.002 0.000 0.275 181 R C -0.513 175.971 176.300 0.307 0.000 1.051 181 R CA -0.135 56.079 56.100 0.189 0.000 1.088 181 R CB 0.753 31.124 30.300 0.119 0.000 1.063 181 R HN -0.168 nan 8.270 nan 0.000 0.511 182 T N -0.409 114.303 114.554 0.264 0.000 2.847 182 T HA 0.269 4.617 4.350 -0.002 0.000 0.291 182 T C -1.111 173.761 174.700 0.287 0.000 0.998 182 T CA -1.081 61.212 62.100 0.322 0.000 0.967 182 T CB 1.380 70.399 68.868 0.251 0.000 0.954 182 T HN 0.531 nan 8.240 nan 0.000 0.441 183 D N 3.007 123.613 120.400 0.343 0.000 2.373 183 D HA 0.512 5.151 4.640 -0.002 0.000 0.227 183 D C 0.416 176.813 176.300 0.161 0.000 1.091 183 D CA -0.210 53.931 54.000 0.235 0.000 0.840 183 D CB 1.460 42.400 40.800 0.234 0.000 1.060 183 D HN 0.904 nan 8.370 nan 0.000 0.502 184 A N 4.397 127.278 122.820 0.102 0.000 2.498 184 A HA 0.344 4.663 4.320 -0.002 0.000 0.239 184 A C -2.010 175.563 177.584 -0.019 0.000 1.068 184 A CA -0.892 51.146 52.037 0.001 0.000 0.766 184 A CB -0.185 18.851 19.000 0.060 0.000 1.003 184 A HN 0.335 nan 8.150 nan 0.000 0.497 185 P HA 0.099 nan 4.420 nan 0.000 0.266 185 P C -0.838 176.522 177.300 0.100 0.000 1.195 185 P CA 0.193 63.333 63.100 0.066 0.000 0.768 185 P CB 0.410 32.058 31.700 -0.086 0.000 0.838 186 K N 1.699 122.197 120.400 0.162 0.000 2.258 186 K HA 0.363 4.682 4.320 -0.002 0.000 0.284 186 K C 0.665 177.387 176.600 0.204 0.000 1.051 186 K CA -0.310 56.065 56.287 0.146 0.000 0.923 186 K CB 0.552 33.128 32.500 0.127 0.000 1.046 186 K HN 0.498 nan 8.250 nan 0.000 0.474 187 T N 0.208 114.869 114.554 0.177 0.000 2.912 187 T HA 0.509 4.858 4.350 -0.002 0.000 0.288 187 T C -0.476 174.394 174.700 0.283 0.000 1.030 187 T CA -0.875 61.349 62.100 0.206 0.000 1.020 187 T CB 1.395 70.328 68.868 0.108 0.000 1.056 187 T HN 0.807 nan 8.240 nan 0.000 0.480 188 H N 0.725 119.911 119.070 0.194 0.000 2.932 188 H HA 0.585 5.140 4.556 -0.002 0.000 0.307 188 H C -1.968 173.549 175.328 0.316 0.000 1.391 188 H CA -1.262 54.899 56.048 0.187 0.000 1.130 188 H CB 1.631 31.457 29.762 0.108 0.000 1.836 188 H HN 0.795 nan 8.280 nan 0.000 0.522 189 M N 2.063 121.880 119.600 0.361 0.000 2.464 189 M HA 0.388 4.867 4.480 -0.002 0.000 0.308 189 M C -1.001 175.644 176.300 0.575 0.000 1.127 189 M CA -0.475 55.085 55.300 0.433 0.000 0.913 189 M CB 2.256 35.175 32.600 0.532 0.000 1.689 189 M HN 0.910 nan 8.290 nan 0.000 0.445 190 T N -0.488 114.328 114.554 0.438 0.000 2.940 190 T HA 0.528 4.877 4.350 -0.002 0.000 0.288 190 T C -0.977 173.732 174.700 0.016 0.000 1.033 190 T CA -0.644 61.645 62.100 0.315 0.000 1.033 190 T CB 1.568 70.592 68.868 0.259 0.000 1.079 190 T HN 0.765 nan 8.240 nan 0.000 0.496 191 H N 0.872 119.758 119.070 -0.307 0.000 2.782 191 H HA 0.346 4.901 4.556 -0.002 0.000 0.347 191 H C -1.735 173.457 175.328 -0.228 0.000 1.038 191 H CA -0.437 55.253 56.048 -0.597 0.000 1.255 191 H CB 1.453 30.371 29.762 -1.406 0.000 1.623 191 H HN 0.936 nan 8.280 nan 0.000 0.525 192 H N 3.363 122.109 119.070 -0.540 0.000 2.759 192 H HA 0.511 5.066 4.556 -0.002 0.000 0.354 192 H C -1.346 173.742 175.328 -0.400 0.000 1.074 192 H CA -0.571 55.286 56.048 -0.318 0.000 1.226 192 H CB 1.817 31.461 29.762 -0.197 0.000 1.648 192 H HN 0.755 nan 8.280 nan 0.000 0.529 193 A N 3.940 126.387 122.820 -0.622 0.000 2.409 193 A HA 0.271 4.590 4.320 -0.002 0.000 0.262 193 A C 1.258 178.445 177.584 -0.662 0.000 1.113 193 A CA 0.061 51.789 52.037 -0.516 0.000 0.790 193 A CB 0.185 19.040 19.000 -0.242 0.000 1.046 193 A HN 0.657 nan 8.150 nan 0.000 0.496 194 V N 0.770 120.423 119.914 -0.435 0.000 3.307 194 V HA 0.242 4.361 4.120 -0.002 0.000 0.253 194 V C 0.692 176.690 176.094 -0.160 0.000 1.149 194 V CA 1.433 63.551 62.300 -0.302 0.000 1.112 194 V CB -1.178 30.511 31.823 -0.223 0.000 0.777 194 V HN 1.124 nan 8.190 nan 0.000 0.464 195 S N 0.506 116.135 115.700 -0.118 0.000 2.843 195 S HA 0.327 4.796 4.470 -0.002 0.000 0.301 195 S C 0.248 174.841 174.600 -0.011 0.000 1.206 195 S CA 0.149 58.337 58.200 -0.021 0.000 0.875 195 S CB 1.040 64.301 63.200 0.100 0.000 1.248 195 S HN 0.399 nan 8.310 nan 0.000 0.555 196 D N 0.296 120.718 120.400 0.036 0.000 2.363 196 D HA -0.102 4.536 4.640 -0.002 0.000 0.220 196 D C 1.083 177.437 176.300 0.090 0.000 0.994 196 D CA 1.090 55.113 54.000 0.038 0.000 0.890 196 D CB -0.510 40.305 40.800 0.025 0.000 0.906 196 D HN 0.807 nan 8.370 nan 0.000 0.530 197 H N -0.769 118.267 119.070 -0.057 0.000 2.893 197 H HA 0.433 4.987 4.556 -0.002 0.000 0.270 197 H C -0.412 174.875 175.328 -0.069 0.000 1.095 197 H CA -0.260 55.759 56.048 -0.049 0.000 1.186 197 H CB 0.514 30.255 29.762 -0.036 0.000 1.562 197 H HN 0.051 nan 8.280 nan 0.000 0.536 198 E N 0.134 120.147 120.200 -0.311 0.000 2.390 198 E HA 0.723 5.072 4.350 -0.002 0.000 0.277 198 E C -1.512 174.900 176.600 -0.312 0.000 0.939 198 E CA -0.952 55.222 56.400 -0.375 0.000 0.769 198 E CB 2.854 32.285 29.700 -0.449 0.000 1.251 198 E HN 0.366 nan 8.360 nan 0.000 0.450 199 A N 1.036 123.630 122.820 -0.376 0.000 2.498 199 A HA 0.661 4.980 4.320 -0.002 0.000 0.298 199 A C -0.938 176.324 177.584 -0.536 0.000 1.075 199 A CA -0.647 51.080 52.037 -0.517 0.000 0.714 199 A CB 1.918 20.499 19.000 -0.699 0.000 1.299 199 A HN 0.411 nan 8.150 nan 0.000 0.407 200 T N 2.375 116.605 114.554 -0.539 0.000 2.728 200 T HA 0.474 4.823 4.350 -0.002 0.000 0.296 200 T C -0.268 174.129 174.700 -0.505 0.000 0.940 200 T CA 0.104 61.934 62.100 -0.450 0.000 1.013 200 T CB -0.061 68.633 68.868 -0.291 0.000 0.912 200 T HN 0.403 nan 8.240 nan 0.000 0.484 201 L N 4.151 125.060 121.223 -0.523 0.000 2.264 201 L HA 0.516 4.855 4.340 -0.002 0.000 0.289 201 L C 0.549 177.306 176.870 -0.188 0.000 1.044 201 L CA -0.610 54.001 54.840 -0.382 0.000 0.807 201 L CB 1.014 42.766 42.059 -0.511 0.000 1.192 201 L HN 0.415 nan 8.230 nan 0.000 0.425 202 R N 3.171 123.669 120.500 -0.004 0.000 2.343 202 R HA 0.403 4.742 4.340 -0.002 0.000 0.320 202 R C -1.186 175.245 176.300 0.218 0.000 0.956 202 R CA -0.449 55.672 56.100 0.035 0.000 0.836 202 R CB 1.559 31.698 30.300 -0.268 0.000 1.151 202 R HN 0.677 nan 8.270 nan 0.000 0.450 203 c N 6.437 125.218 118.600 0.303 0.000 2.295 203 c HA 0.570 5.139 4.570 -0.002 0.000 0.331 203 c C -1.051 173.061 174.090 0.037 0.000 1.280 203 c CA -0.625 55.810 56.329 0.176 0.000 1.746 203 c CB -0.443 42.053 42.510 -0.024 0.000 2.328 203 c HN 0.911 nan 8.230 nan 0.000 0.521 204 W N 4.141 125.400 121.300 -0.069 0.000 2.606 204 W HA 0.632 5.290 4.660 -0.002 0.000 0.332 204 W C -0.121 176.430 176.519 0.053 0.000 1.052 204 W CA -0.380 56.951 57.345 -0.023 0.000 1.223 204 W CB 1.711 30.963 29.460 -0.347 0.000 1.383 204 W HN 0.927 nan 8.180 nan 0.000 0.524 205 A N 4.645 127.736 122.820 0.452 0.000 2.332 205 A HA 0.846 5.165 4.320 -0.002 0.000 0.300 205 A C -1.394 176.574 177.584 0.640 0.000 1.153 205 A CA -0.536 51.738 52.037 0.395 0.000 0.764 205 A CB 0.505 19.587 19.000 0.137 0.000 1.174 205 A HN 0.675 nan 8.150 nan 0.000 0.467 206 L N 1.138 122.675 121.223 0.523 0.000 2.323 206 L HA 0.636 4.975 4.340 -0.002 0.000 0.265 206 L C 1.022 178.072 176.870 0.300 0.000 1.012 206 L CA -0.847 54.231 54.840 0.396 0.000 0.820 206 L CB 1.958 44.186 42.059 0.282 0.000 1.334 206 L HN 0.858 nan 8.230 nan 0.000 0.427 207 S N 1.118 116.884 115.700 0.109 0.000 3.641 207 S HA -0.205 4.264 4.470 -0.002 0.000 0.346 207 S C -0.329 174.352 174.600 0.135 0.000 1.074 207 S CA 0.710 58.947 58.200 0.061 0.000 1.026 207 S CB -1.204 62.043 63.200 0.078 0.000 0.908 207 S HN 0.493 nan 8.310 nan 0.000 0.479 208 F N -0.407 119.620 119.950 0.128 0.000 2.483 208 F HA 0.844 5.370 4.527 -0.002 0.000 0.329 208 F C -0.575 175.428 175.800 0.337 0.000 1.064 208 F CA -1.421 56.623 58.000 0.073 0.000 0.986 208 F CB 0.693 39.570 39.000 -0.205 0.000 1.218 208 F HN 0.115 nan 8.300 nan 0.000 0.484 209 Y N 2.263 122.834 120.300 0.451 0.000 2.442 209 Y HA 0.510 5.059 4.550 -0.002 0.000 0.330 209 Y C -2.984 173.231 175.900 0.525 0.000 1.100 209 Y CA -2.478 55.913 58.100 0.485 0.000 1.034 209 Y CB 2.353 41.004 38.460 0.319 0.000 1.285 209 Y HN 0.451 nan 8.280 nan 0.000 0.440 210 P HA 0.269 nan 4.420 nan 0.000 0.277 210 P C -0.098 177.134 177.300 -0.114 0.000 1.276 210 P CA 0.406 63.063 63.100 -0.738 0.000 0.788 210 P CB 0.797 32.138 31.700 -0.598 0.000 1.114 211 A N -0.846 121.686 122.820 -0.481 0.000 1.969 211 A HA -0.120 4.198 4.320 -0.002 0.000 0.218 211 A C 1.047 178.604 177.584 -0.046 0.000 1.169 211 A CA 1.063 52.772 52.037 -0.547 0.000 0.635 211 A CB -1.264 16.967 19.000 -1.282 0.000 0.810 211 A HN 0.596 nan 8.150 nan 0.000 0.445 212 E N -0.084 120.031 120.200 -0.143 0.000 2.585 212 E HA 0.299 4.648 4.350 -0.002 0.000 0.252 212 E C -0.523 176.021 176.600 -0.094 0.000 0.981 212 E CA 0.583 56.905 56.400 -0.130 0.000 0.943 212 E CB -0.126 29.456 29.700 -0.198 0.000 0.923 212 E HN 0.416 nan 8.360 nan 0.000 0.486 213 I N 3.267 123.784 120.570 -0.089 0.000 2.828 213 I HA 0.260 4.429 4.170 -0.002 0.000 0.295 213 I C -1.390 174.658 176.117 -0.114 0.000 1.459 213 I CA -0.356 60.864 61.300 -0.133 0.000 1.015 213 I CB 2.183 39.977 38.000 -0.343 0.000 1.345 213 I HN 0.460 nan 8.210 nan 0.000 0.449 214 T N 7.095 121.585 114.554 -0.108 0.000 2.792 214 T HA 0.608 4.957 4.350 -0.002 0.000 0.280 214 T C -0.998 173.653 174.700 -0.082 0.000 0.990 214 T CA -0.349 61.703 62.100 -0.081 0.000 0.960 214 T CB 1.359 70.189 68.868 -0.064 0.000 0.939 214 T HN 0.252 nan 8.240 nan 0.000 0.439 215 L N 4.353 125.533 121.223 -0.072 0.000 2.372 215 L HA 0.639 4.977 4.340 -0.002 0.000 0.273 215 L C 0.100 176.939 176.870 -0.053 0.000 0.989 215 L CA -0.093 54.698 54.840 -0.081 0.000 0.841 215 L CB 1.546 43.561 42.059 -0.074 0.000 1.225 215 L HN 0.888 nan 8.230 nan 0.000 0.414 216 T N -0.834 113.684 114.554 -0.061 0.000 2.903 216 T HA 0.607 4.956 4.350 -0.002 0.000 0.299 216 T C -0.991 173.714 174.700 0.009 0.000 1.093 216 T CA -0.710 61.403 62.100 0.023 0.000 1.002 216 T CB 1.070 69.960 68.868 0.037 0.000 1.127 216 T HN 0.325 nan 8.240 nan 0.000 0.488 217 W N 0.922 122.314 121.300 0.153 0.000 2.570 217 W HA 0.627 5.286 4.660 -0.002 0.000 0.337 217 W C 0.224 176.866 176.519 0.204 0.000 1.067 217 W CA -0.494 56.977 57.345 0.211 0.000 1.229 217 W CB 1.809 31.386 29.460 0.195 0.000 1.355 217 W HN 0.680 nan 8.180 nan 0.000 0.555 218 Q N 2.024 122.149 119.800 0.542 0.000 2.413 218 Q HA 0.516 4.855 4.340 -0.002 0.000 0.276 218 Q C -0.868 175.259 176.000 0.213 0.000 1.099 218 Q CA -1.295 54.693 55.803 0.309 0.000 0.814 218 Q CB 2.966 31.840 28.738 0.227 0.000 1.379 218 Q HN 0.350 nan 8.270 nan 0.000 0.436 219 R N 1.583 122.074 120.500 -0.016 0.000 2.439 219 R HA 0.170 4.509 4.340 -0.002 0.000 0.310 219 R C -1.084 175.126 176.300 -0.149 0.000 0.955 219 R CA -0.236 55.682 56.100 -0.304 0.000 0.853 219 R CB 0.681 30.652 30.300 -0.548 0.000 1.171 219 R HN 0.656 nan 8.270 nan 0.000 0.449 220 D N 3.600 123.934 120.400 -0.111 0.000 2.701 220 D HA -0.196 4.442 4.640 -0.002 0.000 0.235 220 D C 0.786 177.082 176.300 -0.006 0.000 1.155 220 D CA 1.953 55.930 54.000 -0.039 0.000 0.649 220 D CB -1.053 39.719 40.800 -0.047 0.000 1.050 220 D HN 1.068 nan 8.370 nan 0.000 0.425 221 G N -0.676 108.139 108.800 0.025 0.000 2.162 221 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.260 221 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.260 221 G C 0.018 174.914 174.900 -0.006 0.000 0.976 221 G CA 0.533 45.646 45.100 0.021 0.000 0.655 221 G HN 0.518 nan 8.290 nan 0.000 0.533 222 E N 0.933 121.130 120.200 -0.006 0.000 2.175 222 E HA 0.316 4.665 4.350 -0.002 0.000 0.278 222 E C -0.583 176.027 176.600 0.016 0.000 0.969 222 E CA -0.803 55.592 56.400 -0.008 0.000 0.796 222 E CB 1.178 30.869 29.700 -0.015 0.000 1.104 222 E HN 0.252 nan 8.360 nan 0.000 0.395 223 D N 2.111 122.518 120.400 0.012 0.000 2.414 223 D HA -0.021 4.617 4.640 -0.002 0.000 0.242 223 D C 0.107 176.447 176.300 0.067 0.000 1.129 223 D CA 0.428 54.453 54.000 0.042 0.000 0.885 223 D CB 0.931 41.740 40.800 0.013 0.000 1.198 223 D HN 0.297 nan 8.370 nan 0.000 0.437 224 Q N 1.338 121.212 119.800 0.122 0.000 2.241 224 Q HA 0.063 4.401 4.340 -0.002 0.000 0.296 224 Q C 1.272 177.340 176.000 0.113 0.000 0.889 224 Q CA -0.025 55.855 55.803 0.129 0.000 1.089 224 Q CB 0.538 29.402 28.738 0.210 0.000 1.195 224 Q HN 0.535 nan 8.270 nan 0.000 0.451 225 T N -1.834 112.768 114.554 0.081 0.000 2.833 225 T HA -0.155 4.194 4.350 -0.002 0.000 0.269 225 T C 1.610 176.339 174.700 0.049 0.000 1.054 225 T CA 0.893 63.032 62.100 0.066 0.000 1.135 225 T CB 0.133 69.025 68.868 0.039 0.000 0.869 225 T HN 0.197 nan 8.240 nan 0.000 0.466 226 Q N 1.213 121.036 119.800 0.040 0.000 2.226 226 Q HA -0.052 4.287 4.340 -0.002 0.000 0.204 226 Q C 0.966 176.984 176.000 0.029 0.000 0.975 226 Q CA 1.063 56.882 55.803 0.028 0.000 0.866 226 Q CB -0.123 28.628 28.738 0.022 0.000 0.915 226 Q HN 0.649 nan 8.270 nan 0.000 0.440 227 D N 0.646 121.071 120.400 0.043 0.000 2.501 227 D HA 0.116 4.755 4.640 -0.002 0.000 0.226 227 D C -0.420 175.896 176.300 0.027 0.000 1.198 227 D CA 0.123 54.141 54.000 0.031 0.000 0.830 227 D CB 0.868 41.689 40.800 0.034 0.000 1.014 227 D HN -0.007 nan 8.370 nan 0.000 0.496 228 T N 0.745 115.332 114.554 0.056 0.000 2.794 228 T HA 0.170 4.519 4.350 -0.002 0.000 0.280 228 T C -0.030 174.708 174.700 0.063 0.000 0.987 228 T CA -0.491 61.659 62.100 0.083 0.000 0.993 228 T CB 2.605 71.582 68.868 0.181 0.000 0.939 228 T HN -0.059 nan 8.240 nan 0.000 0.449 229 E N 2.690 122.936 120.200 0.076 0.000 2.194 229 E HA 0.364 4.713 4.350 -0.002 0.000 0.284 229 E C -1.267 175.345 176.600 0.020 0.000 1.035 229 E CA -0.628 55.809 56.400 0.061 0.000 0.836 229 E CB 0.585 30.363 29.700 0.131 0.000 1.070 229 E HN 0.271 nan 8.360 nan 0.000 0.401 230 L N 6.092 127.251 121.223 -0.106 0.000 2.356 230 L HA 0.332 4.671 4.340 -0.002 0.000 0.277 230 L C -0.812 175.830 176.870 -0.380 0.000 0.996 230 L CA -0.844 53.880 54.840 -0.195 0.000 0.822 230 L CB 1.644 43.650 42.059 -0.087 0.000 1.256 230 L HN 0.342 nan 8.230 nan 0.000 0.413 231 V N 1.386 120.908 119.914 -0.653 0.000 2.837 231 V HA 0.543 4.661 4.120 -0.002 0.000 0.310 231 V C 0.242 176.134 176.094 -0.337 0.000 1.059 231 V CA -0.933 61.003 62.300 -0.606 0.000 1.004 231 V CB 1.345 32.600 31.823 -0.946 0.000 1.045 231 V HN 0.905 nan 8.190 nan 0.000 0.465 232 E N 1.651 121.716 120.200 -0.225 0.000 2.465 232 E HA 0.049 4.398 4.350 -0.002 0.000 0.260 232 E C -0.024 176.523 176.600 -0.087 0.000 0.980 232 E CA -0.177 56.147 56.400 -0.126 0.000 0.927 232 E CB 0.430 30.076 29.700 -0.090 0.000 0.934 232 E HN 0.879 nan 8.360 nan 0.000 0.459 233 T N 5.556 120.099 114.554 -0.019 0.000 2.905 233 T HA 0.021 4.370 4.350 -0.002 0.000 0.299 233 T C 0.063 174.830 174.700 0.111 0.000 1.024 233 T CA 0.362 62.515 62.100 0.089 0.000 1.151 233 T CB 0.064 68.995 68.868 0.104 0.000 0.987 233 T HN 0.494 nan 8.240 nan 0.000 0.535 234 R N 2.967 123.571 120.500 0.173 0.000 2.725 234 R HA 0.560 4.899 4.340 -0.002 0.000 0.277 234 R C -3.324 173.083 176.300 0.178 0.000 0.987 234 R CA -2.475 53.717 56.100 0.154 0.000 0.901 234 R CB 1.519 31.869 30.300 0.084 0.000 1.207 234 R HN 0.268 nan 8.270 nan 0.000 0.463 235 P HA 0.087 nan 4.420 nan 0.000 0.276 235 P C 0.099 177.310 177.300 -0.148 0.000 1.235 235 P CA -0.131 62.869 63.100 -0.167 0.000 0.772 235 P CB 1.666 33.303 31.700 -0.106 0.000 0.871 236 A N 3.486 126.161 122.820 -0.241 0.000 2.066 236 A HA 0.218 4.537 4.320 -0.002 0.000 0.218 236 A C 1.726 179.238 177.584 -0.121 0.000 1.157 236 A CA 1.555 53.510 52.037 -0.137 0.000 0.670 236 A CB -1.275 17.642 19.000 -0.137 0.000 0.804 236 A HN 0.702 nan 8.150 nan 0.000 0.453 237 G N -0.253 108.447 108.800 -0.166 0.000 2.213 237 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.226 237 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.226 237 G C 0.291 175.122 174.900 -0.114 0.000 0.992 237 G CA 0.762 45.792 45.100 -0.117 0.000 0.632 237 G HN 0.837 nan 8.290 nan 0.000 0.511 238 D N -0.211 120.110 120.400 -0.131 0.000 2.462 238 D HA 0.456 5.095 4.640 -0.002 0.000 0.221 238 D C 1.633 177.858 176.300 -0.125 0.000 1.173 238 D CA 0.388 54.326 54.000 -0.104 0.000 0.831 238 D CB -0.228 40.524 40.800 -0.081 0.000 1.001 238 D HN 1.563 nan 8.370 nan 0.000 0.499 239 G N -0.049 108.642 108.800 -0.181 0.000 2.175 239 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.244 239 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.244 239 G C 0.474 175.241 174.900 -0.223 0.000 0.982 239 G CA 0.443 45.437 45.100 -0.176 0.000 0.641 239 G HN 0.833 nan 8.290 nan 0.000 0.527 240 T N -1.806 112.560 114.554 -0.314 0.000 2.919 240 T HA 0.836 5.185 4.350 -0.002 0.000 0.282 240 T C -0.261 173.990 174.700 -0.747 0.000 1.020 240 T CA -0.887 61.039 62.100 -0.290 0.000 0.994 240 T CB 2.315 71.121 68.868 -0.104 0.000 1.180 240 T HN 0.431 nan 8.240 nan 0.000 0.566 241 F N -0.289 119.417 119.950 -0.405 0.000 2.611 241 F HA 0.646 5.171 4.527 -0.002 0.000 0.324 241 F C 0.290 175.520 175.800 -0.951 0.000 1.061 241 F CA -0.966 56.645 58.000 -0.649 0.000 0.954 241 F CB 2.400 41.005 39.000 -0.658 0.000 1.301 241 F HN 0.560 nan 8.300 nan 0.000 0.482 242 Q N 1.161 120.806 119.800 -0.259 0.000 2.389 242 Q HA 0.586 4.925 4.340 -0.002 0.000 0.277 242 Q C -1.459 174.764 176.000 0.372 0.000 1.082 242 Q CA -1.262 54.628 55.803 0.146 0.000 0.810 242 Q CB 3.795 32.681 28.738 0.247 0.000 1.374 242 Q HN 0.523 nan 8.270 nan 0.000 0.422 243 K N 1.776 122.486 120.400 0.517 0.000 2.546 243 K HA 0.493 4.811 4.320 -0.002 0.000 0.264 243 K C -1.921 174.771 176.600 0.152 0.000 0.937 243 K CA -0.612 55.819 56.287 0.240 0.000 0.833 243 K CB 1.938 34.589 32.500 0.251 0.000 1.378 243 K HN 0.732 nan 8.250 nan 0.000 0.432 244 W N 1.372 122.563 121.300 -0.182 0.000 2.950 244 W HA 0.816 5.475 4.660 -0.002 0.000 0.340 244 W C -1.721 174.676 176.519 -0.205 0.000 1.139 244 W CA -1.092 56.020 57.345 -0.388 0.000 1.188 244 W CB 1.327 30.139 29.460 -1.080 0.000 1.426 244 W HN 0.653 nan 8.180 nan 0.000 0.531 245 A N 1.662 124.646 122.820 0.274 0.000 2.386 245 A HA 0.903 5.221 4.320 -0.002 0.000 0.311 245 A C -1.243 176.715 177.584 0.622 0.000 1.068 245 A CA -0.644 51.621 52.037 0.381 0.000 0.743 245 A CB 1.378 20.552 19.000 0.289 0.000 1.258 245 A HN 1.196 nan 8.150 nan 0.000 0.429 246 A N 1.032 124.142 122.820 0.482 0.000 2.401 246 A HA 0.834 5.153 4.320 -0.002 0.000 0.310 246 A C -0.482 177.005 177.584 -0.162 0.000 1.075 246 A CA -0.246 51.882 52.037 0.152 0.000 0.746 246 A CB 1.440 20.476 19.000 0.060 0.000 1.277 246 A HN 2.138 nan 8.150 nan 0.000 0.425 247 V N -0.592 118.982 119.914 -0.567 0.000 2.876 247 V HA 0.796 4.915 4.120 -0.002 0.000 0.312 247 V C -0.442 175.318 176.094 -0.556 0.000 1.085 247 V CA -0.887 61.055 62.300 -0.596 0.000 0.945 247 V CB 1.339 32.632 31.823 -0.885 0.000 1.017 247 V HN 0.658 nan 8.190 nan 0.000 0.428 248 V N 3.617 123.291 119.914 -0.401 0.000 2.406 248 V HA 0.479 4.598 4.120 -0.002 0.000 0.272 248 V C -0.003 175.834 176.094 -0.428 0.000 1.043 248 V CA -0.235 61.843 62.300 -0.370 0.000 0.915 248 V CB 1.371 33.051 31.823 -0.237 0.000 0.988 248 V HN 0.741 nan 8.190 nan 0.000 0.466 249 V N 7.857 127.478 119.914 -0.488 0.000 2.448 249 V HA 0.388 4.507 4.120 -0.002 0.000 0.295 249 V C -2.408 173.519 176.094 -0.278 0.000 1.025 249 V CA -2.114 59.895 62.300 -0.484 0.000 0.859 249 V CB 2.141 33.561 31.823 -0.672 0.000 0.988 249 V HN 0.726 nan 8.190 nan 0.000 0.431 250 P HA 0.163 nan 4.420 nan 0.000 0.271 250 P C -0.162 177.084 177.300 -0.091 0.000 1.220 250 P CA 0.107 63.116 63.100 -0.152 0.000 0.768 250 P CB 0.439 32.098 31.700 -0.068 0.000 0.848 251 S N 2.431 118.071 115.700 -0.101 0.000 2.552 251 S HA 0.304 4.773 4.470 -0.002 0.000 0.289 251 S C 1.610 176.220 174.600 0.017 0.000 1.304 251 S CA 1.109 59.290 58.200 -0.032 0.000 1.063 251 S CB -0.467 62.723 63.200 -0.017 0.000 0.848 251 S HN 0.912 nan 8.310 nan 0.000 0.499 252 G N 2.585 111.413 108.800 0.046 0.000 2.176 252 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.253 252 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.253 252 G C 0.325 175.277 174.900 0.086 0.000 0.979 252 G CA 0.239 45.377 45.100 0.064 0.000 0.641 252 G HN 0.672 nan 8.290 nan 0.000 0.530 253 Q N -0.464 119.398 119.800 0.102 0.000 2.188 253 Q HA 0.313 4.652 4.340 -0.002 0.000 0.212 253 Q C 1.655 177.814 176.000 0.265 0.000 0.846 253 Q CA 0.099 56.003 55.803 0.170 0.000 0.989 253 Q CB 0.351 29.215 28.738 0.210 0.000 1.114 253 Q HN 0.534 nan 8.270 nan 0.000 0.488 254 E N 1.591 121.914 120.200 0.205 0.000 2.118 254 E HA -0.239 4.109 4.350 -0.002 0.000 0.195 254 E C 1.989 178.796 176.600 0.345 0.000 0.992 254 E CA 1.334 57.885 56.400 0.251 0.000 0.804 254 E CB 0.079 29.928 29.700 0.248 0.000 0.741 254 E HN 0.341 nan 8.360 nan 0.000 0.458 255 Q N 0.738 120.696 119.800 0.263 0.000 2.436 255 Q HA -0.117 4.222 4.340 -0.002 0.000 0.209 255 Q C 1.416 177.532 176.000 0.193 0.000 0.965 255 Q CA 1.083 57.016 55.803 0.216 0.000 0.910 255 Q CB -0.113 28.712 28.738 0.143 0.000 0.980 255 Q HN 0.279 nan 8.270 nan 0.000 0.491 256 R N -0.662 119.953 120.500 0.192 0.000 2.193 256 R HA 0.071 4.410 4.340 -0.002 0.000 0.213 256 R C 0.060 176.368 176.300 0.012 0.000 1.055 256 R CA 0.437 56.560 56.100 0.039 0.000 0.995 256 R CB 0.066 30.298 30.300 -0.113 0.000 0.893 256 R HN 0.218 nan 8.270 nan 0.000 0.459 257 Y N 0.465 120.881 120.300 0.194 0.000 2.361 257 Y HA 0.211 4.760 4.550 -0.002 0.000 0.332 257 Y C 0.504 176.659 175.900 0.425 0.000 1.101 257 Y CA -0.497 57.791 58.100 0.313 0.000 1.137 257 Y CB 1.863 40.455 38.460 0.219 0.000 1.207 257 Y HN -0.105 nan 8.280 nan 0.000 0.463 258 T N -0.648 114.243 114.554 0.562 0.000 2.893 258 T HA 0.480 4.829 4.350 -0.002 0.000 0.293 258 T C -1.134 173.446 174.700 -0.199 0.000 1.027 258 T CA -0.892 61.312 62.100 0.174 0.000 0.988 258 T CB 1.114 69.972 68.868 -0.017 0.000 1.043 258 T HN 0.776 nan 8.240 nan 0.000 0.461 259 c N 4.002 122.144 118.600 -0.764 0.000 2.355 259 c HA 0.667 5.236 4.570 -0.002 0.000 0.332 259 c C -0.520 173.105 174.090 -0.775 0.000 1.255 259 c CA -0.370 55.307 56.329 -1.086 0.000 1.792 259 c CB -0.473 41.161 42.510 -1.461 0.000 2.300 259 c HN 1.017 nan 8.230 nan 0.000 0.515 260 H N 4.212 123.087 119.070 -0.324 0.000 2.505 260 H HA 0.544 5.099 4.556 -0.002 0.000 0.338 260 H C -0.922 174.308 175.328 -0.163 0.000 1.057 260 H CA -0.393 55.549 56.048 -0.177 0.000 1.202 260 H CB 1.834 31.531 29.762 -0.110 0.000 1.466 260 H HN 0.519 nan 8.280 nan 0.000 0.499 261 V N 4.171 124.060 119.914 -0.041 0.000 2.407 261 V HA 0.200 4.319 4.120 -0.002 0.000 0.291 261 V C -0.361 175.714 176.094 -0.032 0.000 1.018 261 V CA -0.756 61.505 62.300 -0.065 0.000 0.842 261 V CB 1.748 33.520 31.823 -0.084 0.000 0.996 261 V HN 0.729 nan 8.190 nan 0.000 0.426 262 Q N 4.203 123.979 119.800 -0.039 0.000 2.331 262 Q HA 0.637 4.976 4.340 -0.002 0.000 0.267 262 Q C -0.959 175.033 176.000 -0.014 0.000 1.006 262 Q CA -0.568 55.220 55.803 -0.025 0.000 0.818 262 Q CB 2.527 31.243 28.738 -0.038 0.000 1.276 262 Q HN 0.802 nan 8.270 nan 0.000 0.450 263 H N 1.289 120.299 119.070 -0.101 0.000 3.085 263 H HA 0.032 4.587 4.556 -0.002 0.000 0.356 263 H C -0.073 175.224 175.328 -0.052 0.000 1.178 263 H CA -0.260 55.721 56.048 -0.110 0.000 1.214 263 H CB 1.758 31.423 29.762 -0.161 0.000 1.881 263 H HN 0.909 nan 8.280 nan 0.000 0.538 264 E N 1.823 121.773 120.200 -0.416 0.000 2.333 264 E HA -0.064 4.284 4.350 -0.002 0.000 0.198 264 E C 1.286 177.922 176.600 0.060 0.000 1.007 264 E CA 1.156 57.459 56.400 -0.161 0.000 0.845 264 E CB -0.061 29.514 29.700 -0.208 0.000 0.766 264 E HN 0.638 nan 8.360 nan 0.000 0.507 265 G N 0.997 109.999 108.800 0.337 0.000 2.650 265 G HA2 0.054 4.013 3.960 -0.002 0.000 0.214 265 G HA3 0.054 4.013 3.960 -0.002 0.000 0.214 265 G C 0.534 175.538 174.900 0.174 0.000 1.136 265 G CA -0.154 45.122 45.100 0.294 0.000 0.789 265 G HN 0.093 nan 8.290 nan 0.000 0.536 266 L N 0.691 122.005 121.223 0.151 0.000 2.289 266 L HA 0.298 4.637 4.340 -0.002 0.000 0.285 266 L C -1.314 175.591 176.870 0.057 0.000 1.049 266 L CA -1.845 53.045 54.840 0.084 0.000 0.804 266 L CB 2.210 44.310 42.059 0.068 0.000 1.195 266 L HN -0.091 nan 8.230 nan 0.000 0.428 267 P HA -0.009 nan 4.420 nan 0.000 0.221 267 P C -0.307 177.007 177.300 0.022 0.000 1.150 267 P CA 1.065 64.184 63.100 0.031 0.000 0.800 267 P CB 0.324 32.041 31.700 0.028 0.000 0.787 268 K N -0.643 119.770 120.400 0.023 0.000 2.501 268 K HA 0.373 4.691 4.320 -0.002 0.000 0.252 268 K C -2.891 173.720 176.600 0.019 0.000 0.934 268 K CA -2.236 54.062 56.287 0.017 0.000 0.797 268 K CB 2.211 34.721 32.500 0.016 0.000 1.270 268 K HN -0.231 nan 8.250 nan 0.000 0.431 269 P HA 0.089 nan 4.420 nan 0.000 0.267 269 P C -0.636 176.674 177.300 0.017 0.000 1.200 269 P CA -0.101 63.010 63.100 0.018 0.000 0.772 269 P CB 0.498 32.212 31.700 0.024 0.000 0.855 270 L N 1.708 122.931 121.223 -0.000 0.000 2.357 270 L HA 0.448 4.787 4.340 -0.002 0.000 0.273 270 L C 0.527 177.360 176.870 -0.061 0.000 1.080 270 L CA -0.133 54.693 54.840 -0.024 0.000 0.803 270 L CB 0.978 43.016 42.059 -0.035 0.000 1.174 270 L HN 0.281 nan 8.230 nan 0.000 0.443 271 T N 3.717 118.219 114.554 -0.087 0.000 2.815 271 T HA 0.601 4.949 4.350 -0.002 0.000 0.289 271 T C -0.410 174.183 174.700 -0.178 0.000 1.000 271 T CA -0.450 61.523 62.100 -0.211 0.000 0.958 271 T CB 0.848 69.639 68.868 -0.128 0.000 0.944 271 T HN 0.255 nan 8.240 nan 0.000 0.442 272 L N 2.889 123.968 121.223 -0.240 0.000 2.346 272 L HA 0.742 5.081 4.340 -0.002 0.000 0.274 272 L C 0.152 176.992 176.870 -0.050 0.000 1.007 272 L CA -1.076 53.695 54.840 -0.115 0.000 0.818 272 L CB 2.034 44.037 42.059 -0.093 0.000 1.284 272 L HN 0.361 nan 8.230 nan 0.000 0.424 273 R N 1.347 121.881 120.500 0.058 0.000 2.725 273 R HA 0.283 4.622 4.340 -0.002 0.000 0.277 273 R C -1.532 174.908 176.300 0.233 0.000 0.987 273 R CA -0.669 55.538 56.100 0.178 0.000 0.901 273 R CB 2.286 32.661 30.300 0.125 0.000 1.207 273 R HN 0.696 nan 8.270 nan 0.000 0.463 274 W N 5.104 126.513 121.300 0.181 0.000 2.485 274 W HA 0.205 4.864 4.660 -0.002 0.000 0.315 274 W C -0.829 175.741 176.519 0.086 0.000 1.304 274 W CA 0.565 57.990 57.345 0.134 0.000 1.345 274 W CB 0.696 30.246 29.460 0.150 0.000 1.368 274 W HN 0.707 nan 8.180 nan 0.000 0.497 275 E N 0.000 120.008 120.200 -0.319 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 275 E CA 0.000 56.268 56.400 -0.220 0.000 0.976 275 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440