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 1ktd_1_C DATA FIRST_RESID 1 DATA SEQUENCE IKEEHTIIQA EFYLLPDKRG EFMFDFDGDE IFHVDIEKSE TIWRLEEFAK DATA SEQUENCE FASFEAQGAL ANIAVDKANL DVMKERSNNT PDANVAPEVT VLSRSPVNLG DATA SEQUENCE EPNILIcFID KFSPPVVNVT WLRNGRPVTE GVSETVFLPR DDHLFRKFHY DATA SEQUENCE LTFLPSTDDF YDcEVDHWGL EEPLRKTWEF EE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.127 176.117 0.016 0.000 1.063 1 I CA 0.000 61.311 61.300 0.018 0.000 1.566 1 I CB 0.000 38.017 38.000 0.029 0.000 1.214 2 K N 1.781 122.190 120.400 0.014 0.000 2.865 2 K HA 0.207 4.527 4.320 -0.000 0.000 0.259 2 K C -1.218 175.380 176.600 -0.003 0.000 1.236 2 K CA -0.373 55.917 56.287 0.005 0.000 1.024 2 K CB 0.949 33.442 32.500 -0.011 0.000 1.344 2 K HN 0.589 nan 8.250 nan 0.000 0.558 3 E N 2.557 122.782 120.200 0.043 0.000 1.939 3 E HA -0.028 4.322 4.350 -0.000 0.000 0.259 3 E C -0.786 175.809 176.600 -0.009 0.000 1.259 3 E CA 0.392 56.847 56.400 0.091 0.000 0.971 3 E CB 0.692 30.538 29.700 0.243 0.000 1.055 3 E HN 0.446 nan 8.360 nan 0.000 0.420 4 E N 2.966 122.992 120.200 -0.289 0.000 2.115 4 E HA 0.173 4.523 4.350 -0.000 0.000 0.282 4 E C -0.426 175.766 176.600 -0.679 0.000 0.987 4 E CA -0.234 55.978 56.400 -0.312 0.000 0.797 4 E CB 0.617 30.180 29.700 -0.228 0.000 1.086 4 E HN 0.398 nan 8.360 nan 0.000 0.397 5 H N 1.102 120.123 119.070 -0.082 0.000 2.990 5 H HA 0.417 4.973 4.556 -0.000 0.000 0.343 5 H C -0.862 174.348 175.328 -0.197 0.000 1.270 5 H CA -0.727 55.209 56.048 -0.188 0.000 1.118 5 H CB 2.353 32.019 29.762 -0.160 0.000 1.861 5 H HN 0.347 nan 8.280 nan 0.000 0.544 6 T N 2.042 116.481 114.554 -0.192 0.000 2.916 6 T HA 0.500 4.850 4.350 -0.000 0.000 0.298 6 T C -0.005 174.574 174.700 -0.202 0.000 1.031 6 T CA -0.563 61.438 62.100 -0.165 0.000 0.993 6 T CB 1.299 70.073 68.868 -0.157 0.000 1.045 6 T HN 0.282 nan 8.240 nan 0.000 0.454 7 I N 3.369 123.880 120.570 -0.098 0.000 2.474 7 I HA 0.593 4.763 4.170 -0.000 0.000 0.294 7 I C -0.782 175.208 176.117 -0.211 0.000 1.005 7 I CA -0.970 60.283 61.300 -0.077 0.000 1.113 7 I CB 1.856 39.877 38.000 0.035 0.000 1.289 7 I HN 0.451 nan 8.210 nan 0.000 0.436 8 I N 5.129 125.504 120.570 -0.326 0.000 2.534 8 I HA 0.236 4.406 4.170 -0.000 0.000 0.288 8 I C -0.653 175.072 176.117 -0.653 0.000 1.077 8 I CA -0.513 60.551 61.300 -0.393 0.000 1.051 8 I CB 2.255 40.114 38.000 -0.235 0.000 1.234 8 I HN 0.563 nan 8.210 nan 0.000 0.425 9 Q N 5.771 125.148 119.800 -0.705 0.000 2.340 9 Q HA 0.725 5.065 4.340 -0.000 0.000 0.259 9 Q C -1.216 174.517 176.000 -0.445 0.000 0.964 9 Q CA -0.562 54.773 55.803 -0.780 0.000 0.900 9 Q CB 1.627 29.985 28.738 -0.633 0.000 1.228 9 Q HN 0.776 nan 8.270 nan 0.000 0.449 10 A N 4.724 127.304 122.820 -0.399 0.000 2.331 10 A HA 0.648 4.968 4.320 -0.000 0.000 0.320 10 A C -1.073 176.402 177.584 -0.182 0.000 1.138 10 A CA -0.576 51.355 52.037 -0.178 0.000 0.790 10 A CB 0.942 19.917 19.000 -0.043 0.000 1.206 10 A HN 0.894 nan 8.150 nan 0.000 0.470 11 E N 0.774 120.962 120.200 -0.020 0.000 2.433 11 E HA 0.834 5.184 4.350 -0.000 0.000 0.278 11 E C -1.086 175.653 176.600 0.232 0.000 0.976 11 E CA -0.764 55.643 56.400 0.012 0.000 0.793 11 E CB 1.896 31.636 29.700 0.066 0.000 1.311 11 E HN 1.143 nan 8.360 nan 0.000 0.460 12 F N -1.431 118.617 119.950 0.163 0.000 2.900 12 F HA 0.651 5.178 4.527 -0.000 0.000 0.321 12 F C -2.382 173.537 175.800 0.199 0.000 1.160 12 F CA -1.229 56.865 58.000 0.157 0.000 0.890 12 F CB 0.972 40.044 39.000 0.120 0.000 1.334 12 F HN 0.558 nan 8.300 nan 0.000 0.459 13 Y N 1.888 122.464 120.300 0.460 0.000 2.433 13 Y HA 0.752 5.302 4.550 0.000 0.000 0.337 13 Y C -2.084 173.981 175.900 0.276 0.000 1.026 13 Y CA -1.300 56.980 58.100 0.301 0.000 1.037 13 Y CB 1.967 40.518 38.460 0.151 0.000 1.245 13 Y HN 0.933 nan 8.280 nan 0.000 0.443 14 L N 6.423 127.430 121.223 -0.360 0.000 2.362 14 L HA 0.718 5.058 4.340 -0.000 0.000 0.275 14 L C -1.898 174.785 176.870 -0.312 0.000 0.998 14 L CA -0.456 54.234 54.840 -0.249 0.000 0.820 14 L CB 1.476 43.406 42.059 -0.216 0.000 1.270 14 L HN 0.705 nan 8.230 nan 0.000 0.415 15 L N 5.788 126.936 121.223 -0.126 0.000 2.341 15 L HA 0.613 4.953 4.340 -0.000 0.000 0.267 15 L C -1.375 175.435 176.870 -0.100 0.000 1.009 15 L CA -1.406 53.392 54.840 -0.069 0.000 0.819 15 L CB 2.285 44.362 42.059 0.029 0.000 1.323 15 L HN 0.553 nan 8.230 nan 0.000 0.425 16 P HA -0.006 nan 4.420 nan 0.000 0.241 16 P C 0.254 177.521 177.300 -0.054 0.000 1.191 16 P CA 0.410 63.471 63.100 -0.066 0.000 0.771 16 P CB 0.295 31.943 31.700 -0.087 0.000 0.929 17 D N 1.494 121.846 120.400 -0.080 0.000 2.228 17 D HA -0.136 4.504 4.640 -0.000 0.000 0.203 17 D C 0.390 176.653 176.300 -0.062 0.000 0.988 17 D CA 0.895 54.863 54.000 -0.054 0.000 0.864 17 D CB -0.471 40.295 40.800 -0.057 0.000 0.928 17 D HN 0.183 nan 8.370 nan 0.000 0.469 18 K N -0.530 119.793 120.400 -0.129 0.000 3.393 18 K HA -0.220 4.100 4.320 -0.000 0.000 0.272 18 K C -0.514 175.974 176.600 -0.186 0.000 1.004 18 K CA 0.219 56.447 56.287 -0.098 0.000 0.764 18 K CB -0.875 31.689 32.500 0.106 0.000 1.373 18 K HN 0.091 nan 8.250 nan 0.000 0.458 19 R N -0.273 119.961 120.500 -0.443 0.000 2.686 19 R HA 0.656 4.996 4.340 -0.000 0.000 0.286 19 R C 0.163 176.287 176.300 -0.294 0.000 0.969 19 R CA -0.057 55.914 56.100 -0.215 0.000 0.898 19 R CB 2.124 32.395 30.300 -0.049 0.000 1.183 19 R HN 0.312 nan 8.270 nan 0.000 0.456 20 G N 0.242 108.998 108.800 -0.074 0.000 2.818 20 G HA2 0.656 4.616 3.960 -0.000 0.000 0.286 20 G HA3 0.656 4.616 3.960 -0.000 0.000 0.286 20 G C -1.479 173.214 174.900 -0.345 0.000 1.364 20 G CA -0.297 44.737 45.100 -0.111 0.000 0.938 20 G HN 0.498 nan 8.290 nan 0.000 0.490 21 E N -1.565 118.299 120.200 -0.561 0.000 2.388 21 E HA 0.512 4.862 4.350 -0.000 0.000 0.281 21 E C -2.423 174.082 176.600 -0.159 0.000 1.046 21 E CA -0.748 55.393 56.400 -0.432 0.000 0.825 21 E CB 2.353 31.575 29.700 -0.796 0.000 1.243 21 E HN 0.406 nan 8.360 nan 0.000 0.438 22 F N 4.527 124.419 119.950 -0.097 0.000 2.630 22 F HA 0.566 5.093 4.527 -0.000 0.000 0.325 22 F C -1.706 174.093 175.800 -0.001 0.000 1.184 22 F CA -0.379 57.616 58.000 -0.009 0.000 1.011 22 F CB 1.430 40.472 39.000 0.070 0.000 1.268 22 F HN 0.554 nan 8.300 nan 0.000 0.480 23 M N 4.640 124.066 119.600 -0.289 0.000 2.578 23 M HA 0.674 5.154 4.480 -0.000 0.000 0.276 23 M C -2.401 173.653 176.300 -0.410 0.000 1.245 23 M CA -0.587 54.556 55.300 -0.262 0.000 0.871 23 M CB 1.824 34.386 32.600 -0.063 0.000 1.722 23 M HN 0.277 nan 8.290 nan 0.000 0.473 24 F N 1.028 120.453 119.950 -0.875 0.000 2.480 24 F HA 0.711 5.238 4.527 -0.000 0.000 0.329 24 F C -0.491 175.120 175.800 -0.316 0.000 1.091 24 F CA -0.525 57.087 58.000 -0.647 0.000 0.972 24 F CB 1.481 39.983 39.000 -0.830 0.000 1.150 24 F HN 0.760 nan 8.300 nan 0.000 0.467 25 D N 2.977 123.302 120.400 -0.124 0.000 2.646 25 D HA 0.228 4.868 4.640 -0.000 0.000 0.245 25 D C -1.828 174.514 176.300 0.070 0.000 1.099 25 D CA -0.249 53.746 54.000 -0.008 0.000 0.849 25 D CB 1.748 42.514 40.800 -0.057 0.000 1.448 25 D HN 0.327 nan 8.370 nan 0.000 0.489 26 F N 3.291 123.239 119.950 -0.004 0.000 2.445 26 F HA 0.224 4.751 4.527 -0.000 0.000 0.348 26 F C -0.114 175.705 175.800 0.031 0.000 1.125 26 F CA -0.661 57.343 58.000 0.007 0.000 0.983 26 F CB 0.738 39.735 39.000 -0.005 0.000 1.198 26 F HN 0.265 nan 8.300 nan 0.000 0.436 27 D N 4.659 124.748 120.400 -0.519 0.000 2.701 27 D HA -0.189 4.451 4.640 -0.000 0.000 0.235 27 D C 1.224 177.469 176.300 -0.092 0.000 1.155 27 D CA 1.914 55.712 54.000 -0.336 0.000 0.649 27 D CB -1.045 39.519 40.800 -0.393 0.000 1.050 27 D HN 1.202 nan 8.370 nan 0.000 0.425 28 G N -1.107 107.671 108.800 -0.036 0.000 2.232 28 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.226 28 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.226 28 G C -0.198 174.765 174.900 0.106 0.000 0.996 28 G CA 0.180 45.304 45.100 0.039 0.000 0.626 28 G HN 0.438 nan 8.290 nan 0.000 0.509 29 D N 0.777 121.255 120.400 0.130 0.000 2.248 29 D HA 0.427 5.067 4.640 -0.000 0.000 0.246 29 D C 0.020 176.435 176.300 0.192 0.000 1.027 29 D CA -0.451 53.652 54.000 0.173 0.000 0.853 29 D CB 1.754 42.669 40.800 0.193 0.000 1.243 29 D HN 0.447 nan 8.370 nan 0.000 0.462 30 E N 2.004 122.319 120.200 0.192 0.000 2.366 30 E HA 0.030 4.380 4.350 -0.000 0.000 0.266 30 E C 0.577 177.325 176.600 0.246 0.000 1.015 30 E CA -0.168 56.343 56.400 0.184 0.000 0.906 30 E CB 0.577 30.395 29.700 0.196 0.000 0.979 30 E HN 0.427 nan 8.360 nan 0.000 0.443 31 I N 5.052 125.740 120.570 0.197 0.000 2.480 31 I HA 0.037 4.207 4.170 -0.000 0.000 0.251 31 I C 0.322 176.740 176.117 0.502 0.000 1.124 31 I CA 0.556 62.019 61.300 0.272 0.000 1.444 31 I CB -0.094 38.084 38.000 0.295 0.000 1.098 31 I HN 0.518 nan 8.210 nan 0.000 0.428 32 F N -0.540 119.498 119.950 0.147 0.000 2.919 32 F HA 0.384 4.911 4.527 -0.000 0.000 0.330 32 F C -1.151 174.665 175.800 0.026 0.000 1.136 32 F CA -1.366 56.616 58.000 -0.030 0.000 0.901 32 F CB 0.575 39.252 39.000 -0.539 0.000 1.321 32 F HN -0.035 nan 8.300 nan 0.000 0.449 33 H N -0.332 118.800 119.070 0.103 0.000 2.977 33 H HA 0.809 5.365 4.556 -0.000 0.000 0.350 33 H C -2.096 173.352 175.328 0.199 0.000 1.238 33 H CA -1.196 54.898 56.048 0.076 0.000 1.124 33 H CB 1.610 31.407 29.762 0.058 0.000 1.866 33 H HN 0.709 nan 8.280 nan 0.000 0.550 34 V N 2.103 122.188 119.914 0.285 0.000 2.347 34 V HA 0.036 4.156 4.120 -0.000 0.000 0.280 34 V C 0.309 176.519 176.094 0.193 0.000 1.021 34 V CA -0.585 61.810 62.300 0.158 0.000 0.847 34 V CB 0.987 32.921 31.823 0.186 0.000 0.990 34 V HN 0.750 nan 8.190 nan 0.000 0.444 35 D N 4.793 125.245 120.400 0.085 0.000 2.382 35 D HA 0.038 4.678 4.640 -0.000 0.000 0.259 35 D C 1.112 177.477 176.300 0.108 0.000 1.224 35 D CA -0.150 53.933 54.000 0.139 0.000 0.894 35 D CB 1.007 41.853 40.800 0.077 0.000 1.127 35 D HN 0.305 nan 8.370 nan 0.000 0.487 36 I N 3.578 124.221 120.570 0.123 0.000 2.163 36 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 36 I C 2.131 178.293 176.117 0.075 0.000 1.081 36 I CA 0.955 62.312 61.300 0.096 0.000 1.353 36 I CB -0.733 37.329 38.000 0.104 0.000 1.054 36 I HN 0.515 nan 8.210 nan 0.000 0.407 37 E N 1.224 121.471 120.200 0.078 0.000 2.110 37 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 37 E C 2.009 178.639 176.600 0.050 0.000 0.988 37 E CA 1.139 57.577 56.400 0.063 0.000 0.804 37 E CB -0.089 29.650 29.700 0.066 0.000 0.745 37 E HN 0.540 nan 8.360 nan 0.000 0.458 38 K N -0.065 120.364 120.400 0.050 0.000 2.379 38 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 38 K C 0.408 177.022 176.600 0.025 0.000 1.031 38 K CA 0.173 56.482 56.287 0.036 0.000 1.037 38 K CB 0.493 33.015 32.500 0.036 0.000 0.824 38 K HN -0.143 nan 8.250 nan 0.000 0.516 39 S N 1.780 117.497 115.700 0.029 0.000 3.641 39 S HA -0.192 4.278 4.470 -0.000 0.000 0.346 39 S C -0.356 174.244 174.600 0.000 0.000 1.074 39 S CA 1.372 59.581 58.200 0.014 0.000 1.026 39 S CB -1.653 61.549 63.200 0.004 0.000 0.908 39 S HN 0.683 nan 8.310 nan 0.000 0.479 40 E N -1.162 119.038 120.200 0.000 0.000 2.359 40 E HA 0.639 4.989 4.350 -0.000 0.000 0.266 40 E C -0.893 175.670 176.600 -0.061 0.000 0.920 40 E CA -1.166 55.220 56.400 -0.023 0.000 0.788 40 E CB 1.156 30.848 29.700 -0.013 0.000 1.279 40 E HN -0.007 nan 8.360 nan 0.000 0.438 41 T N 2.300 116.788 114.554 -0.109 0.000 2.723 41 T HA 0.255 4.605 4.350 -0.000 0.000 0.297 41 T C -0.082 174.404 174.700 -0.357 0.000 0.925 41 T CA -0.439 61.498 62.100 -0.271 0.000 1.030 41 T CB -0.120 68.486 68.868 -0.436 0.000 0.905 41 T HN 0.301 nan 8.240 nan 0.000 0.502 42 I N 4.002 124.341 120.570 -0.386 0.000 2.291 42 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 42 I C -0.079 175.917 176.117 -0.203 0.000 1.050 42 I CA -1.245 59.882 61.300 -0.288 0.000 1.245 42 I CB 0.232 37.988 38.000 -0.407 0.000 1.405 42 I HN 0.654 nan 8.210 nan 0.000 0.478 43 W N 5.464 126.820 121.300 0.093 0.000 2.170 43 W HA 0.236 4.896 4.660 0.000 0.000 0.336 43 W C 1.744 178.394 176.519 0.218 0.000 1.283 43 W CA -0.446 57.037 57.345 0.230 0.000 1.224 43 W CB 0.417 30.008 29.460 0.218 0.000 1.132 43 W HN 0.455 nan 8.180 nan 0.000 0.571 44 R N 1.457 122.295 120.500 0.564 0.000 2.075 44 R HA 0.070 4.410 4.340 -0.000 0.000 0.232 44 R C 0.013 176.421 176.300 0.179 0.000 1.126 44 R CA 1.457 57.787 56.100 0.382 0.000 0.963 44 R CB -0.436 30.140 30.300 0.460 0.000 0.858 44 R HN 0.510 nan 8.270 nan 0.000 0.435 45 L N 1.078 122.293 121.223 -0.012 0.000 2.343 45 L HA 0.274 4.614 4.340 -0.000 0.000 0.278 45 L C 0.997 177.616 176.870 -0.419 0.000 0.996 45 L CA -0.484 54.096 54.840 -0.433 0.000 0.831 45 L CB 1.862 43.320 42.059 -1.002 0.000 1.232 45 L HN 0.303 nan 8.230 nan 0.000 0.413 46 E N 3.161 123.247 120.200 -0.189 0.000 2.236 46 E HA -0.304 4.046 4.350 -0.000 0.000 0.205 46 E C 1.364 177.842 176.600 -0.204 0.000 1.028 46 E CA 2.361 58.688 56.400 -0.122 0.000 0.827 46 E CB 0.259 29.907 29.700 -0.086 0.000 0.735 46 E HN 0.829 nan 8.360 nan 0.000 0.470 47 E N -0.418 119.608 120.200 -0.291 0.000 2.204 47 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 47 E C 1.727 178.331 176.600 0.007 0.000 0.989 47 E CA 0.939 57.245 56.400 -0.157 0.000 0.824 47 E CB -0.458 29.177 29.700 -0.108 0.000 0.756 47 E HN 0.314 nan 8.360 nan 0.000 0.477 48 F N 2.192 122.101 119.950 -0.069 0.000 2.171 48 F HA 0.033 4.560 4.527 0.000 0.000 0.300 48 F C 2.726 178.106 175.800 -0.700 0.000 1.090 48 F CA 0.442 58.323 58.000 -0.199 0.000 1.293 48 F CB -1.211 37.689 39.000 -0.167 0.000 1.013 48 F HN 0.105 nan 8.300 nan 0.000 0.486 49 A N 0.810 123.119 122.820 -0.852 0.000 2.054 49 A HA -0.287 4.033 4.320 -0.000 0.000 0.223 49 A C 2.181 179.427 177.584 -0.565 0.000 1.169 49 A CA 2.236 53.628 52.037 -1.075 0.000 0.655 49 A CB -0.985 17.682 19.000 -0.556 0.000 0.812 49 A HN 0.596 nan 8.150 nan 0.000 0.462 50 K N -2.349 117.789 120.400 -0.438 0.000 2.393 50 K HA 0.216 4.536 4.320 -0.000 0.000 0.193 50 K C 0.607 176.855 176.600 -0.587 0.000 1.026 50 K CA 0.484 56.477 56.287 -0.489 0.000 1.064 50 K CB -0.120 32.038 32.500 -0.570 0.000 0.833 50 K HN 0.362 nan 8.250 nan 0.000 0.521 51 F N 1.163 120.962 119.950 -0.252 0.000 2.721 51 F HA 0.412 4.939 4.527 -0.000 0.000 0.301 51 F C 0.789 176.489 175.800 -0.167 0.000 1.096 51 F CA -0.302 57.594 58.000 -0.175 0.000 1.308 51 F CB 1.033 39.947 39.000 -0.142 0.000 1.086 51 F HN 0.147 nan 8.300 nan 0.000 0.587 52 A N -0.531 122.227 122.820 -0.103 0.000 2.511 52 A HA 0.725 5.045 4.320 -0.000 0.000 0.293 52 A C -0.904 176.727 177.584 0.078 0.000 1.098 52 A CA -0.148 51.891 52.037 0.003 0.000 0.643 52 A CB 0.727 19.794 19.000 0.112 0.000 1.302 52 A HN 0.047 nan 8.150 nan 0.000 0.446 53 S N -0.850 114.991 115.700 0.235 0.000 2.607 53 S HA 0.885 5.355 4.470 -0.000 0.000 0.273 53 S C -1.198 173.523 174.600 0.202 0.000 1.148 53 S CA -0.538 57.836 58.200 0.290 0.000 0.833 53 S CB 1.635 64.904 63.200 0.114 0.000 1.130 53 S HN 2.043 nan 8.310 nan 0.000 0.470 54 F N 0.748 120.618 119.950 -0.134 0.000 2.619 54 F HA 0.668 5.195 4.527 -0.000 0.000 0.308 54 F C -1.113 174.559 175.800 -0.214 0.000 1.097 54 F CA -0.567 57.260 58.000 -0.289 0.000 0.953 54 F CB 1.939 40.515 39.000 -0.706 0.000 1.287 54 F HN 0.789 nan 8.300 nan 0.000 0.446 55 E N 3.767 123.331 120.200 -1.059 0.000 2.001 55 E HA 0.498 4.848 4.350 -0.000 0.000 0.279 55 E C 0.401 176.576 176.600 -0.708 0.000 1.045 55 E CA 0.333 56.313 56.400 -0.700 0.000 0.833 55 E CB 1.052 30.410 29.700 -0.569 0.000 1.077 55 E HN 0.718 nan 8.360 nan 0.000 0.397 56 A N 5.002 127.658 122.820 -0.274 0.000 1.978 56 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 56 A C 1.783 179.280 177.584 -0.146 0.000 1.170 56 A CA 1.259 53.239 52.037 -0.095 0.000 0.636 56 A CB -0.363 18.616 19.000 -0.035 0.000 0.810 56 A HN 0.640 nan 8.150 nan 0.000 0.448 57 Q N -0.615 119.081 119.800 -0.173 0.000 2.170 57 Q HA -0.129 4.211 4.340 -0.000 0.000 0.203 57 Q C 2.211 178.114 176.000 -0.162 0.000 0.976 57 Q CA 1.475 57.196 55.803 -0.136 0.000 0.858 57 Q CB -0.852 27.817 28.738 -0.115 0.000 0.907 57 Q HN 0.680 nan 8.270 nan 0.000 0.433 58 G N 0.653 109.303 108.800 -0.249 0.000 2.418 58 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 58 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 58 G C 1.555 176.333 174.900 -0.203 0.000 1.158 58 G CA 1.139 46.108 45.100 -0.218 0.000 0.771 58 G HN 0.456 nan 8.290 nan 0.000 0.545 59 A N 0.637 123.267 122.820 -0.317 0.000 1.902 59 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 59 A C 2.402 179.841 177.584 -0.241 0.000 1.181 59 A CA 1.195 52.864 52.037 -0.613 0.000 0.623 59 A CB -0.384 18.098 19.000 -0.864 0.000 0.818 59 A HN 0.356 nan 8.150 nan 0.000 0.443 60 L N -0.920 120.227 121.223 -0.126 0.000 2.191 60 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 60 L C 3.006 179.865 176.870 -0.019 0.000 1.103 60 L CA 0.846 55.664 54.840 -0.037 0.000 0.769 60 L CB -0.552 41.490 42.059 -0.028 0.000 0.908 60 L HN 0.462 nan 8.230 nan 0.000 0.438 61 A N 0.250 123.048 122.820 -0.036 0.000 1.898 61 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 61 A C 2.027 179.625 177.584 0.023 0.000 1.181 61 A CA 1.758 53.787 52.037 -0.013 0.000 0.620 61 A CB -0.503 18.484 19.000 -0.022 0.000 0.819 61 A HN 0.362 nan 8.150 nan 0.000 0.442 62 N N 0.154 118.886 118.700 0.053 0.000 2.104 62 N HA -0.092 4.648 4.740 -0.000 0.000 0.190 62 N C 1.475 177.070 175.510 0.141 0.000 1.024 62 N CA 1.560 54.694 53.050 0.139 0.000 0.853 62 N CB -0.406 38.247 38.487 0.278 0.000 1.008 62 N HN 0.555 nan 8.380 nan 0.000 0.424 63 I N 0.083 120.733 120.570 0.133 0.000 2.394 63 I HA -0.169 4.001 4.170 -0.000 0.000 0.251 63 I C 2.099 178.230 176.117 0.023 0.000 1.136 63 I CA 0.655 62.033 61.300 0.129 0.000 1.425 63 I CB -0.224 37.865 38.000 0.148 0.000 1.079 63 I HN 0.097 nan 8.210 nan 0.000 0.425 64 A N 0.573 123.390 122.820 -0.006 0.000 1.902 64 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 64 A C 2.416 179.961 177.584 -0.065 0.000 1.181 64 A CA 1.599 53.595 52.037 -0.067 0.000 0.623 64 A CB -0.826 18.151 19.000 -0.040 0.000 0.818 64 A HN 0.232 nan 8.150 nan 0.000 0.443 65 V N 0.759 120.669 119.914 -0.007 0.000 2.358 65 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 65 V C 2.073 178.174 176.094 0.013 0.000 1.047 65 V CA 2.139 64.444 62.300 0.008 0.000 1.035 65 V CB -0.823 31.024 31.823 0.040 0.000 0.658 65 V HN 0.504 nan 8.190 nan 0.000 0.452 66 D N 0.114 120.542 120.400 0.047 0.000 2.144 66 D HA -0.200 4.440 4.640 -0.000 0.000 0.199 66 D C 2.112 178.432 176.300 0.033 0.000 0.984 66 D CA 1.451 55.505 54.000 0.090 0.000 0.834 66 D CB -0.160 40.749 40.800 0.182 0.000 0.955 66 D HN 0.480 nan 8.370 nan 0.000 0.465 67 K N 0.950 121.259 120.400 -0.152 0.000 2.026 67 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 67 K C 2.056 178.547 176.600 -0.182 0.000 1.048 67 K CA 1.333 57.353 56.287 -0.445 0.000 0.929 67 K CB -0.014 31.984 32.500 -0.836 0.000 0.713 67 K HN 0.009 nan 8.250 nan 0.000 0.439 68 A N 1.652 124.402 122.820 -0.116 0.000 1.858 68 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 68 A C 1.838 179.413 177.584 -0.014 0.000 1.190 68 A CA 1.791 53.795 52.037 -0.056 0.000 0.617 68 A CB -0.785 18.192 19.000 -0.040 0.000 0.827 68 A HN 0.414 nan 8.150 nan 0.000 0.443 69 N N -0.124 118.579 118.700 0.006 0.000 2.205 69 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 69 N C 1.516 177.052 175.510 0.043 0.000 1.015 69 N CA 1.372 54.439 53.050 0.029 0.000 0.862 69 N CB -0.610 37.904 38.487 0.045 0.000 0.986 69 N HN 0.409 nan 8.380 nan 0.000 0.429 70 L N 1.768 123.029 121.223 0.062 0.000 1.989 70 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 70 L C 1.374 178.280 176.870 0.061 0.000 1.071 70 L CA 1.900 56.795 54.840 0.091 0.000 0.749 70 L CB -0.888 41.276 42.059 0.174 0.000 0.890 70 L HN 0.030 nan 8.230 nan 0.000 0.431 71 D N -0.843 119.582 120.400 0.042 0.000 2.149 71 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 71 D C 2.354 178.666 176.300 0.020 0.000 0.990 71 D CA 1.579 55.596 54.000 0.028 0.000 0.839 71 D CB -0.284 40.524 40.800 0.012 0.000 0.948 71 D HN 0.294 nan 8.370 nan 0.000 0.460 72 V N 1.158 121.083 119.914 0.018 0.000 2.343 72 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 72 V C 2.427 178.531 176.094 0.016 0.000 1.051 72 V CA 1.238 63.547 62.300 0.015 0.000 1.036 72 V CB -0.291 31.541 31.823 0.015 0.000 0.654 72 V HN 0.198 nan 8.190 nan 0.000 0.451 73 M N -0.422 119.192 119.600 0.022 0.000 2.132 73 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 73 M C 2.115 178.424 176.300 0.014 0.000 1.065 73 M CA 1.626 56.937 55.300 0.019 0.000 1.122 73 M CB -1.286 31.330 32.600 0.027 0.000 1.365 73 M HN 0.298 nan 8.290 nan 0.000 0.411 74 K N 0.162 120.573 120.400 0.018 0.000 2.063 74 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 74 K C 2.061 178.664 176.600 0.005 0.000 1.048 74 K CA 1.531 57.824 56.287 0.011 0.000 0.928 74 K CB -0.241 32.268 32.500 0.015 0.000 0.713 74 K HN 0.434 nan 8.250 nan 0.000 0.442 75 E N 1.132 121.336 120.200 0.007 0.000 2.031 75 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 75 E C 2.236 178.837 176.600 0.001 0.000 0.994 75 E CA 1.164 57.566 56.400 0.003 0.000 0.800 75 E CB 0.041 29.743 29.700 0.005 0.000 0.752 75 E HN 0.160 nan 8.360 nan 0.000 0.447 76 R N 0.309 120.811 120.500 0.003 0.000 2.081 76 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 76 R C 2.278 178.576 176.300 -0.002 0.000 1.131 76 R CA 1.751 57.852 56.100 0.001 0.000 0.960 76 R CB -0.216 30.086 30.300 0.003 0.000 0.856 76 R HN 0.188 nan 8.270 nan 0.000 0.436 77 S N -0.036 115.663 115.700 -0.002 0.000 2.650 77 S HA -0.014 4.456 4.470 -0.000 0.000 0.219 77 S C 0.430 175.025 174.600 -0.008 0.000 0.960 77 S CA 0.413 58.609 58.200 -0.006 0.000 0.925 77 S CB -0.114 63.081 63.200 -0.008 0.000 0.775 77 S HN 0.562 nan 8.310 nan 0.000 0.525 78 N N 2.718 121.414 118.700 -0.006 0.000 2.735 78 N HA -0.242 4.498 4.740 -0.000 0.000 0.248 78 N C -0.641 174.863 175.510 -0.010 0.000 1.083 78 N CA 0.942 53.988 53.050 -0.007 0.000 0.703 78 N CB -2.366 36.116 38.487 -0.008 0.000 1.005 78 N HN 0.589 nan 8.380 nan 0.000 0.550 79 N N -2.267 116.428 118.700 -0.009 0.000 2.735 79 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 79 N C -1.033 174.466 175.510 -0.019 0.000 1.083 79 N CA 1.605 54.647 53.050 -0.013 0.000 0.703 79 N CB -1.855 36.623 38.487 -0.014 0.000 1.005 79 N HN 0.518 nan 8.380 nan 0.000 0.550 80 T N 2.109 116.652 114.554 -0.018 0.000 2.743 80 T HA 0.440 4.790 4.350 -0.000 0.000 0.293 80 T C -1.234 173.451 174.700 -0.025 0.000 0.945 80 T CA -0.749 61.338 62.100 -0.022 0.000 1.030 80 T CB 2.174 71.030 68.868 -0.019 0.000 0.912 80 T HN 0.130 nan 8.240 nan 0.000 0.483 81 P HA 0.600 nan 4.420 nan 0.000 0.285 81 P C -0.852 176.430 177.300 -0.029 0.000 1.285 81 P CA -0.669 62.411 63.100 -0.034 0.000 0.854 81 P CB 1.442 33.114 31.700 -0.048 0.000 1.180 82 D N -1.072 119.313 120.400 -0.026 0.000 2.564 82 D HA 0.526 5.166 4.640 -0.000 0.000 0.273 82 D C -0.106 176.190 176.300 -0.007 0.000 1.192 82 D CA -0.345 53.645 54.000 -0.017 0.000 1.080 82 D CB 1.039 41.829 40.800 -0.018 0.000 1.160 82 D HN 0.473 nan 8.370 nan 0.000 0.607 83 A N 0.223 123.048 122.820 0.008 0.000 2.271 83 A HA 0.294 4.614 4.320 -0.000 0.000 0.288 83 A C 0.289 177.906 177.584 0.056 0.000 1.094 83 A CA -0.451 51.601 52.037 0.025 0.000 0.828 83 A CB 0.223 19.240 19.000 0.029 0.000 1.091 83 A HN 0.430 nan 8.150 nan 0.000 0.493 84 N N -0.043 118.705 118.700 0.081 0.000 2.514 84 N HA 0.319 5.059 4.740 -0.000 0.000 0.277 84 N C -1.111 174.506 175.510 0.179 0.000 1.126 84 N CA 0.000 53.143 53.050 0.155 0.000 0.978 84 N CB 1.515 40.105 38.487 0.173 0.000 1.106 84 N HN 0.287 nan 8.380 nan 0.000 0.461 85 V N 2.315 122.363 119.914 0.224 0.000 2.275 85 V HA 0.269 4.389 4.120 -0.000 0.000 0.272 85 V C 0.591 176.737 176.094 0.087 0.000 1.028 85 V CA -0.924 61.459 62.300 0.139 0.000 0.810 85 V CB 0.588 32.474 31.823 0.105 0.000 1.043 85 V HN 0.733 nan 8.190 nan 0.000 0.453 86 A N 8.772 131.632 122.820 0.067 0.000 2.520 86 A HA 0.468 4.788 4.320 -0.000 0.000 0.235 86 A C -1.848 175.654 177.584 -0.137 0.000 1.065 86 A CA -0.410 51.600 52.037 -0.045 0.000 0.764 86 A CB -0.099 18.904 19.000 0.004 0.000 1.002 86 A HN 0.616 nan 8.150 nan 0.000 0.502 87 P HA 0.345 nan 4.420 nan 0.000 0.281 87 P C -0.849 176.337 177.300 -0.189 0.000 1.264 87 P CA -0.455 62.503 63.100 -0.236 0.000 0.824 87 P CB 1.108 32.457 31.700 -0.585 0.000 1.092 88 E N -0.017 120.084 120.200 -0.166 0.000 2.166 88 E HA 0.415 4.765 4.350 -0.000 0.000 0.275 88 E C -0.785 175.704 176.600 -0.186 0.000 0.941 88 E CA -0.935 55.384 56.400 -0.136 0.000 0.784 88 E CB 1.636 31.286 29.700 -0.083 0.000 1.115 88 E HN 0.166 nan 8.360 nan 0.000 0.399 89 V N 2.395 122.221 119.914 -0.148 0.000 2.581 89 V HA 0.505 4.625 4.120 -0.000 0.000 0.303 89 V C -0.213 175.853 176.094 -0.047 0.000 1.041 89 V CA -0.627 61.581 62.300 -0.153 0.000 0.907 89 V CB 2.040 33.747 31.823 -0.192 0.000 0.994 89 V HN 0.696 nan 8.190 nan 0.000 0.442 90 T N 2.912 117.468 114.554 0.004 0.000 3.143 90 T HA 0.410 4.760 4.350 -0.000 0.000 0.312 90 T C -0.700 174.066 174.700 0.111 0.000 0.986 90 T CA -0.370 61.785 62.100 0.092 0.000 1.024 90 T CB 1.524 70.495 68.868 0.173 0.000 1.030 90 T HN 0.345 nan 8.240 nan 0.000 0.448 91 V N 6.073 126.065 119.914 0.130 0.000 2.383 91 V HA 0.724 4.844 4.120 -0.000 0.000 0.275 91 V C 0.161 176.392 176.094 0.228 0.000 1.036 91 V CA -0.462 61.933 62.300 0.158 0.000 0.889 91 V CB 0.679 32.621 31.823 0.199 0.000 0.985 91 V HN 0.794 nan 8.190 nan 0.000 0.459 92 L N 3.057 124.362 121.223 0.137 0.000 2.485 92 L HA 0.976 5.316 4.340 -0.000 0.000 0.245 92 L C -0.327 176.543 176.870 -0.000 0.000 1.137 92 L CA -0.745 54.198 54.840 0.173 0.000 0.954 92 L CB 2.219 44.393 42.059 0.190 0.000 1.560 92 L HN 0.528 nan 8.230 nan 0.000 0.403 93 S N -1.319 114.442 115.700 0.102 0.000 2.568 93 S HA 0.511 4.981 4.470 -0.000 0.000 0.302 93 S C 0.349 175.018 174.600 0.115 0.000 1.082 93 S CA -0.743 57.493 58.200 0.060 0.000 1.009 93 S CB 2.240 65.544 63.200 0.173 0.000 1.069 93 S HN 0.842 nan 8.310 nan 0.000 0.500 94 R N 0.501 121.062 120.500 0.102 0.000 2.153 94 R HA 0.180 4.520 4.340 -0.000 0.000 0.218 94 R C 0.032 176.378 176.300 0.077 0.000 1.072 94 R CA 0.812 56.964 56.100 0.088 0.000 0.990 94 R CB -0.054 30.282 30.300 0.060 0.000 0.889 94 R HN 0.697 nan 8.270 nan 0.000 0.452 95 S N -0.817 114.940 115.700 0.095 0.000 2.685 95 S HA 0.465 4.935 4.470 -0.000 0.000 0.282 95 S C -2.762 171.917 174.600 0.132 0.000 1.159 95 S CA -1.220 57.032 58.200 0.087 0.000 0.833 95 S CB 2.121 65.353 63.200 0.052 0.000 1.151 95 S HN -0.065 nan 8.310 nan 0.000 0.485 96 P HA 0.192 nan 4.420 nan 0.000 0.268 96 P C -1.259 176.156 177.300 0.192 0.000 1.205 96 P CA -0.295 62.900 63.100 0.158 0.000 0.771 96 P CB 0.302 32.071 31.700 0.115 0.000 0.858 97 V N 4.287 124.383 119.914 0.302 0.000 2.368 97 V HA 0.184 4.304 4.120 -0.000 0.000 0.266 97 V C 0.304 176.590 176.094 0.320 0.000 1.045 97 V CA -0.012 62.505 62.300 0.362 0.000 0.899 97 V CB -0.363 31.875 31.823 0.693 0.000 1.006 97 V HN 0.514 nan 8.190 nan 0.000 0.470 98 N N 4.983 123.743 118.700 0.100 0.000 2.442 98 N HA 0.475 5.215 4.740 -0.000 0.000 0.274 98 N C -0.640 174.794 175.510 -0.126 0.000 1.002 98 N CA -0.875 52.192 53.050 0.030 0.000 0.910 98 N CB 1.901 40.405 38.487 0.029 0.000 1.244 98 N HN 0.526 nan 8.380 nan 0.000 0.492 99 L N 1.751 122.835 121.223 -0.231 0.000 2.693 99 L HA -0.177 4.163 4.340 -0.000 0.000 0.292 99 L C 1.598 178.363 176.870 -0.175 0.000 1.243 99 L CA 0.858 55.527 54.840 -0.285 0.000 0.903 99 L CB -0.181 41.731 42.059 -0.246 0.000 1.160 99 L HN 1.009 nan 8.230 nan 0.000 0.496 100 G N 2.118 110.806 108.800 -0.186 0.000 2.205 100 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.261 100 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.261 100 G C 0.241 175.058 174.900 -0.139 0.000 0.980 100 G CA 0.342 45.358 45.100 -0.139 0.000 0.632 100 G HN 0.680 nan 8.290 nan 0.000 0.533 101 E N 1.581 121.686 120.200 -0.158 0.000 2.146 101 E HA 0.480 4.830 4.350 -0.000 0.000 0.282 101 E C -2.401 174.078 176.600 -0.202 0.000 0.989 101 E CA -2.377 53.939 56.400 -0.140 0.000 0.799 101 E CB 1.225 30.867 29.700 -0.098 0.000 1.088 101 E HN 0.107 nan 8.360 nan 0.000 0.397 102 P HA -0.030 nan 4.420 nan 0.000 0.262 102 P C -0.866 176.303 177.300 -0.217 0.000 1.182 102 P CA 0.349 63.326 63.100 -0.204 0.000 0.761 102 P CB 0.461 32.082 31.700 -0.132 0.000 0.795 103 N N 2.512 121.021 118.700 -0.318 0.000 2.902 103 N HA 0.557 5.297 4.740 -0.000 0.000 0.268 103 N C -1.477 174.058 175.510 0.042 0.000 1.450 103 N CA -0.570 52.373 53.050 -0.180 0.000 0.819 103 N CB 1.599 39.939 38.487 -0.244 0.000 1.540 103 N HN 0.113 nan 8.380 nan 0.000 0.545 104 I N 1.623 122.297 120.570 0.174 0.000 2.534 104 I HA 0.337 4.507 4.170 -0.000 0.000 0.288 104 I C -0.584 175.515 176.117 -0.029 0.000 1.077 104 I CA -0.551 60.806 61.300 0.095 0.000 1.051 104 I CB 2.461 40.471 38.000 0.017 0.000 1.234 104 I HN 0.266 nan 8.210 nan 0.000 0.425 105 L N 6.577 127.577 121.223 -0.372 0.000 2.265 105 L HA 0.500 4.840 4.340 -0.000 0.000 0.288 105 L C -0.358 176.517 176.870 0.008 0.000 1.058 105 L CA -0.465 54.069 54.840 -0.509 0.000 0.809 105 L CB 1.030 42.427 42.059 -1.104 0.000 1.179 105 L HN 0.444 nan 8.230 nan 0.000 0.429 106 I N 3.252 123.912 120.570 0.149 0.000 2.315 106 I HA 0.124 4.294 4.170 -0.000 0.000 0.291 106 I C -0.003 176.272 176.117 0.264 0.000 1.006 106 I CA -0.233 61.239 61.300 0.287 0.000 1.265 106 I CB 1.539 39.723 38.000 0.307 0.000 1.387 106 I HN 0.581 nan 8.210 nan 0.000 0.475 107 c N 8.166 126.891 118.600 0.209 0.000 2.170 107 c HA 0.345 4.915 4.570 -0.000 0.000 0.339 107 c C 0.038 174.109 174.090 -0.033 0.000 1.056 107 c CA -0.771 55.533 56.329 -0.043 0.000 1.535 107 c CB -1.308 40.899 42.510 -0.504 0.000 1.785 107 c HN 0.594 nan 8.230 nan 0.000 0.440 108 F N 6.311 126.175 119.950 -0.143 0.000 2.502 108 F HA 0.489 5.016 4.527 0.000 0.000 0.371 108 F C 0.127 175.762 175.800 -0.274 0.000 1.083 108 F CA -0.590 57.239 58.000 -0.284 0.000 1.174 108 F CB 0.337 39.209 39.000 -0.214 0.000 1.096 108 F HN 0.444 nan 8.300 nan 0.000 0.545 109 I N 6.051 126.182 120.570 -0.731 0.000 2.330 109 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 109 I C -0.618 175.096 176.117 -0.672 0.000 1.001 109 I CA -0.530 60.401 61.300 -0.615 0.000 1.193 109 I CB 1.229 38.916 38.000 -0.521 0.000 1.345 109 I HN 0.454 nan 8.210 nan 0.000 0.461 110 D N 4.877 124.947 120.400 -0.549 0.000 2.477 110 D HA 0.375 5.015 4.640 -0.000 0.000 0.234 110 D C -0.586 175.675 176.300 -0.065 0.000 1.048 110 D CA -0.605 53.144 54.000 -0.419 0.000 0.959 110 D CB 1.460 41.895 40.800 -0.608 0.000 1.408 110 D HN 0.356 nan 8.370 nan 0.000 0.496 111 K N 0.504 120.835 120.400 -0.115 0.000 3.148 111 K HA -0.200 4.120 4.320 -0.000 0.000 0.267 111 K C -0.776 175.801 176.600 -0.037 0.000 0.996 111 K CA 0.697 56.912 56.287 -0.120 0.000 0.737 111 K CB -1.809 30.635 32.500 -0.093 0.000 1.308 111 K HN 0.362 nan 8.250 nan 0.000 0.470 112 F N -2.597 117.241 119.950 -0.188 0.000 2.620 112 F HA 0.838 5.365 4.527 -0.000 0.000 0.320 112 F C -0.220 175.564 175.800 -0.027 0.000 1.069 112 F CA -1.260 56.613 58.000 -0.213 0.000 0.953 112 F CB 2.338 41.061 39.000 -0.461 0.000 1.322 112 F HN -0.130 nan 8.300 nan 0.000 0.479 113 S N 1.569 117.366 115.700 0.161 0.000 2.556 113 S HA 0.533 5.003 4.470 -0.000 0.000 0.280 113 S C -3.175 171.637 174.600 0.353 0.000 1.141 113 S CA -1.055 57.264 58.200 0.198 0.000 0.883 113 S CB 1.778 65.073 63.200 0.158 0.000 1.103 113 S HN 0.679 nan 8.310 nan 0.000 0.453 114 P HA 0.263 nan 4.420 nan 0.000 0.271 114 P C -2.697 174.519 177.300 -0.139 0.000 1.233 114 P CA -1.186 61.896 63.100 -0.029 0.000 0.789 114 P CB -0.355 31.286 31.700 -0.098 0.000 0.951 115 P HA 0.065 nan 4.420 nan 0.000 0.226 115 P C -0.570 175.900 177.300 -1.382 0.000 1.783 115 P CA 0.040 62.258 63.100 -1.470 0.000 0.980 115 P CB -0.432 29.763 31.700 -2.509 0.000 1.967 116 V N -0.626 119.080 119.914 -0.347 0.000 2.711 116 V HA 0.735 4.855 4.120 -0.000 0.000 0.304 116 V C -0.785 175.452 176.094 0.238 0.000 1.097 116 V CA -1.091 61.203 62.300 -0.011 0.000 0.906 116 V CB 2.116 33.953 31.823 0.022 0.000 1.015 116 V HN 0.056 nan 8.190 nan 0.000 0.427 117 V N 2.823 122.908 119.914 0.285 0.000 3.178 117 V HA 0.693 4.813 4.120 -0.000 0.000 0.302 117 V C -1.686 174.397 176.094 -0.019 0.000 1.262 117 V CA -0.406 61.931 62.300 0.062 0.000 1.030 117 V CB 2.816 34.583 31.823 -0.094 0.000 1.074 117 V HN 1.041 nan 8.190 nan 0.000 0.438 118 N N 2.527 121.140 118.700 -0.144 0.000 2.407 118 N HA 0.690 5.430 4.740 -0.000 0.000 0.277 118 N C -1.140 174.245 175.510 -0.209 0.000 0.995 118 N CA -0.181 52.788 53.050 -0.135 0.000 0.903 118 N CB 2.009 40.405 38.487 -0.151 0.000 1.218 118 N HN 0.440 nan 8.380 nan 0.000 0.487 119 V N 1.371 121.165 119.914 -0.200 0.000 2.680 119 V HA 0.622 4.742 4.120 -0.000 0.000 0.309 119 V C -0.114 175.872 176.094 -0.180 0.000 1.052 119 V CA -0.444 61.662 62.300 -0.324 0.000 0.908 119 V CB 2.149 33.553 31.823 -0.699 0.000 1.001 119 V HN 0.603 nan 8.190 nan 0.000 0.431 120 T N 2.895 117.318 114.554 -0.218 0.000 2.921 120 T HA 0.436 4.786 4.350 -0.000 0.000 0.297 120 T C -1.126 173.524 174.700 -0.084 0.000 1.013 120 T CA -0.368 61.685 62.100 -0.079 0.000 0.990 120 T CB 1.075 69.920 68.868 -0.039 0.000 1.023 120 T HN 0.572 nan 8.240 nan 0.000 0.447 121 W N 2.720 124.033 121.300 0.022 0.000 2.438 121 W HA 0.674 5.334 4.660 0.000 0.000 0.324 121 W C -0.865 175.676 176.519 0.037 0.000 1.119 121 W CA -0.814 56.551 57.345 0.033 0.000 1.221 121 W CB 0.953 30.441 29.460 0.046 0.000 1.253 121 W HN 0.330 nan 8.180 nan 0.000 0.555 122 L N 3.398 124.844 121.223 0.372 0.000 2.409 122 L HA 0.467 4.807 4.340 -0.000 0.000 0.272 122 L C -0.262 176.669 176.870 0.101 0.000 0.980 122 L CA -0.953 53.998 54.840 0.185 0.000 0.826 122 L CB 1.921 44.052 42.059 0.120 0.000 1.268 122 L HN 0.337 nan 8.230 nan 0.000 0.407 123 R N 3.416 123.877 120.500 -0.065 0.000 2.320 123 R HA 0.405 4.745 4.340 -0.000 0.000 0.319 123 R C -0.528 175.468 176.300 -0.506 0.000 0.969 123 R CA -0.301 55.562 56.100 -0.395 0.000 0.857 123 R CB 0.325 30.489 30.300 -0.226 0.000 1.160 123 R HN 0.735 nan 8.270 nan 0.000 0.491 124 N N 3.288 121.398 118.700 -0.982 0.000 2.758 124 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 124 N C 0.506 175.860 175.510 -0.260 0.000 1.076 124 N CA 1.438 53.886 53.050 -1.003 0.000 0.696 124 N CB -1.236 36.940 38.487 -0.518 0.000 0.979 124 N HN 1.084 nan 8.380 nan 0.000 0.550 125 G N -0.900 107.832 108.800 -0.114 0.000 2.184 125 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.264 125 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.264 125 G C 0.041 174.955 174.900 0.023 0.000 0.975 125 G CA 0.741 45.882 45.100 0.068 0.000 0.642 125 G HN 0.633 nan 8.290 nan 0.000 0.536 126 R N 0.264 120.749 120.500 -0.025 0.000 2.514 126 R HA 0.498 4.838 4.340 -0.000 0.000 0.301 126 R C -3.005 173.312 176.300 0.029 0.000 0.962 126 R CA -2.199 53.901 56.100 0.000 0.000 0.882 126 R CB 1.521 31.810 30.300 -0.017 0.000 1.143 126 R HN 0.015 nan 8.270 nan 0.000 0.452 127 P HA 0.003 nan 4.420 nan 0.000 0.265 127 P C -0.658 176.693 177.300 0.085 0.000 1.222 127 P CA -0.027 63.120 63.100 0.078 0.000 0.767 127 P CB 0.610 32.345 31.700 0.059 0.000 0.801 128 V N 4.404 124.396 119.914 0.130 0.000 2.383 128 V HA 0.161 4.281 4.120 -0.000 0.000 0.275 128 V C 1.053 177.218 176.094 0.119 0.000 1.036 128 V CA 0.194 62.558 62.300 0.106 0.000 0.889 128 V CB 0.994 32.876 31.823 0.099 0.000 0.985 128 V HN 0.500 nan 8.190 nan 0.000 0.459 129 T N 2.974 117.576 114.554 0.080 0.000 3.129 129 T HA 0.273 4.623 4.350 -0.000 0.000 0.267 129 T C 0.232 174.965 174.700 0.056 0.000 1.018 129 T CA -0.126 62.022 62.100 0.080 0.000 0.903 129 T CB -0.087 68.819 68.868 0.063 0.000 1.067 129 T HN 0.748 nan 8.240 nan 0.000 0.549 130 E N 0.386 120.607 120.200 0.035 0.000 2.256 130 E HA 0.540 4.890 4.350 -0.000 0.000 0.267 130 E C 0.536 177.128 176.600 -0.012 0.000 0.892 130 E CA -1.109 55.300 56.400 0.015 0.000 0.775 130 E CB 1.832 31.539 29.700 0.011 0.000 1.207 130 E HN 0.092 nan 8.360 nan 0.000 0.420 131 G N 0.798 109.589 108.800 -0.015 0.000 2.168 131 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 131 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 131 G C 0.251 175.118 174.900 -0.056 0.000 0.997 131 G CA 0.585 45.661 45.100 -0.039 0.000 0.708 131 G HN 0.548 nan 8.290 nan 0.000 0.520 132 V N -1.381 118.527 119.914 -0.012 0.000 2.435 132 V HA 0.950 5.070 4.120 -0.000 0.000 0.290 132 V C 0.160 176.315 176.094 0.102 0.000 1.030 132 V CA -0.004 62.322 62.300 0.042 0.000 0.881 132 V CB 1.558 33.460 31.823 0.132 0.000 0.983 132 V HN 1.385 nan 8.190 nan 0.000 0.445 133 S N 2.839 118.638 115.700 0.164 0.000 2.661 133 S HA 0.914 5.384 4.470 -0.000 0.000 0.285 133 S C -0.842 173.828 174.600 0.118 0.000 1.138 133 S CA -0.448 57.837 58.200 0.142 0.000 0.855 133 S CB 2.337 65.622 63.200 0.141 0.000 1.136 133 S HN 1.307 nan 8.310 nan 0.000 0.484 134 E N -0.632 119.565 120.200 -0.004 0.000 2.430 134 E HA 0.639 4.989 4.350 -0.000 0.000 0.279 134 E C -1.001 175.572 176.600 -0.046 0.000 1.003 134 E CA -1.126 55.124 56.400 -0.250 0.000 0.801 134 E CB 1.367 30.542 29.700 -0.875 0.000 1.313 134 E HN 0.766 nan 8.360 nan 0.000 0.459 135 T N -1.761 112.776 114.554 -0.028 0.000 2.937 135 T HA 0.643 4.993 4.350 -0.000 0.000 0.283 135 T C 0.674 175.290 174.700 -0.140 0.000 1.012 135 T CA -0.270 61.850 62.100 0.034 0.000 0.997 135 T CB 1.170 70.162 68.868 0.207 0.000 1.136 135 T HN 0.775 nan 8.240 nan 0.000 0.551 136 V N -1.523 118.277 119.914 -0.191 0.000 3.295 136 V HA 0.612 4.732 4.120 -0.000 0.000 0.308 136 V C -0.135 175.838 176.094 -0.202 0.000 1.068 136 V CA -1.323 60.796 62.300 -0.301 0.000 1.062 136 V CB -0.375 31.215 31.823 -0.388 0.000 1.162 136 V HN 0.735 nan 8.190 nan 0.000 0.456 137 F N 1.878 121.897 119.950 0.115 0.000 2.541 137 F HA 0.446 4.973 4.527 0.000 0.000 0.378 137 F C 0.444 176.386 175.800 0.238 0.000 1.068 137 F CA 0.134 58.232 58.000 0.164 0.000 1.199 137 F CB -0.201 38.817 39.000 0.030 0.000 1.091 137 F HN 0.283 nan 8.300 nan 0.000 0.555 138 L N 6.081 127.511 121.223 0.344 0.000 2.334 138 L HA 0.487 4.827 4.340 -0.000 0.000 0.275 138 L C -2.185 174.812 176.870 0.212 0.000 1.036 138 L CA -2.300 52.702 54.840 0.271 0.000 0.807 138 L CB 1.409 43.631 42.059 0.272 0.000 1.231 138 L HN 0.349 nan 8.230 nan 0.000 0.438 139 P HA 0.259 nan 4.420 nan 0.000 0.276 139 P C -0.901 176.347 177.300 -0.086 0.000 1.230 139 P CA -0.284 62.783 63.100 -0.056 0.000 0.776 139 P CB 1.405 33.074 31.700 -0.053 0.000 0.888 140 R N 1.426 121.806 120.500 -0.200 0.000 2.730 140 R HA 0.241 4.581 4.340 -0.000 0.000 0.228 140 R C 1.052 177.263 176.300 -0.149 0.000 1.312 140 R CA -0.619 55.391 56.100 -0.151 0.000 1.093 140 R CB 0.074 30.247 30.300 -0.213 0.000 1.583 140 R HN 0.300 nan 8.270 nan 0.000 0.535 141 D N 0.117 120.447 120.400 -0.117 0.000 2.224 141 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 141 D C 0.139 176.371 176.300 -0.113 0.000 0.965 141 D CA 1.247 55.188 54.000 -0.098 0.000 0.852 141 D CB -0.021 40.738 40.800 -0.068 0.000 0.947 141 D HN 0.429 nan 8.370 nan 0.000 0.494 142 D N -1.808 118.498 120.400 -0.157 0.000 2.440 142 D HA 0.035 4.675 4.640 -0.000 0.000 0.282 142 D C 1.199 177.371 176.300 -0.213 0.000 1.189 142 D CA -0.123 53.793 54.000 -0.140 0.000 1.105 142 D CB -0.583 40.120 40.800 -0.160 0.000 1.173 142 D HN 0.266 nan 8.370 nan 0.000 0.577 143 H N -1.970 116.961 119.070 -0.232 0.000 2.553 143 H HA 0.377 4.933 4.556 0.000 0.000 0.265 143 H C 0.283 175.313 175.328 -0.496 0.000 0.964 143 H CA -0.413 55.453 56.048 -0.303 0.000 1.156 143 H CB -0.309 29.342 29.762 -0.185 0.000 1.411 143 H HN 0.009 nan 8.280 nan 0.000 0.558 144 L N 0.783 121.478 121.223 -0.881 0.000 2.399 144 L HA 0.320 4.660 4.340 -0.000 0.000 0.265 144 L C -0.607 175.742 176.870 -0.869 0.000 1.089 144 L CA -0.967 53.405 54.840 -0.779 0.000 0.802 144 L CB 0.841 42.536 42.059 -0.606 0.000 1.180 144 L HN 0.111 nan 8.230 nan 0.000 0.454 145 F N 0.199 119.793 119.950 -0.594 0.000 2.497 145 F HA 0.666 5.193 4.527 -0.000 0.000 0.331 145 F C 0.223 175.619 175.800 -0.674 0.000 1.060 145 F CA -0.775 56.860 58.000 -0.608 0.000 0.989 145 F CB 1.308 39.885 39.000 -0.705 0.000 1.245 145 F HN 0.373 nan 8.300 nan 0.000 0.486 146 R N 0.843 121.260 120.500 -0.139 0.000 2.771 146 R HA 0.803 5.143 4.340 -0.000 0.000 0.274 146 R C -1.766 174.550 176.300 0.027 0.000 0.987 146 R CA -1.185 54.833 56.100 -0.137 0.000 0.908 146 R CB 2.632 32.806 30.300 -0.210 0.000 1.213 146 R HN 0.690 nan 8.270 nan 0.000 0.468 147 K N 1.978 122.322 120.400 -0.092 0.000 2.543 147 K HA 0.403 4.723 4.320 -0.000 0.000 0.255 147 K C -1.755 174.763 176.600 -0.135 0.000 0.934 147 K CA -0.617 55.670 56.287 -0.000 0.000 0.810 147 K CB 1.753 34.317 32.500 0.108 0.000 1.315 147 K HN 0.437 nan 8.250 nan 0.000 0.433 148 F N 1.562 121.572 119.950 0.101 0.000 2.470 148 F HA 0.453 4.980 4.527 -0.000 0.000 0.329 148 F C 0.036 175.782 175.800 -0.090 0.000 1.072 148 F CA -0.425 57.562 58.000 -0.022 0.000 0.989 148 F CB 1.452 40.371 39.000 -0.135 0.000 1.193 148 F HN 0.476 nan 8.300 nan 0.000 0.481 149 H N 0.351 119.253 119.070 -0.281 0.000 2.806 149 H HA 0.532 5.088 4.556 -0.000 0.000 0.367 149 H C -1.502 173.777 175.328 -0.081 0.000 1.136 149 H CA -1.044 54.912 56.048 -0.153 0.000 1.178 149 H CB 1.488 31.178 29.762 -0.121 0.000 1.718 149 H HN 0.411 nan 8.280 nan 0.000 0.540 150 Y N 1.344 121.948 120.300 0.507 0.000 2.570 150 Y HA 0.545 5.095 4.550 0.000 0.000 0.345 150 Y C -0.982 174.887 175.900 -0.052 0.000 1.014 150 Y CA -1.193 57.080 58.100 0.288 0.000 1.063 150 Y CB 1.957 40.476 38.460 0.099 0.000 1.272 150 Y HN 0.423 nan 8.280 nan 0.000 0.477 151 L N 1.616 122.632 121.223 -0.345 0.000 2.568 151 L HA 0.481 4.821 4.340 -0.000 0.000 0.262 151 L C -0.838 175.765 176.870 -0.445 0.000 0.980 151 L CA -0.188 54.183 54.840 -0.781 0.000 0.882 151 L CB 1.405 42.307 42.059 -1.928 0.000 1.198 151 L HN 0.633 nan 8.230 nan 0.000 0.425 152 T N 5.625 120.056 114.554 -0.206 0.000 2.888 152 T HA 0.505 4.855 4.350 -0.000 0.000 0.301 152 T C -0.473 174.230 174.700 0.006 0.000 1.001 152 T CA 0.682 62.741 62.100 -0.069 0.000 1.147 152 T CB -0.085 68.744 68.868 -0.066 0.000 0.931 152 T HN 0.468 nan 8.240 nan 0.000 0.541 153 F N 2.195 121.976 119.950 -0.281 0.000 2.685 153 F HA 0.771 5.298 4.527 0.000 0.000 0.315 153 F C -2.171 173.543 175.800 -0.144 0.000 1.126 153 F CA -2.264 55.594 58.000 -0.236 0.000 0.950 153 F CB 0.744 39.470 39.000 -0.457 0.000 1.360 153 F HN 0.274 nan 8.300 nan 0.000 0.469 154 L N 3.668 124.707 121.223 -0.306 0.000 2.294 154 L HA 0.656 4.996 4.340 -0.000 0.000 0.283 154 L C -2.527 174.114 176.870 -0.381 0.000 1.015 154 L CA -2.426 52.183 54.840 -0.386 0.000 0.831 154 L CB 0.984 42.946 42.059 -0.163 0.000 1.217 154 L HN 0.427 nan 8.230 nan 0.000 0.420 155 P HA 0.096 nan 4.420 nan 0.000 0.260 155 P C -1.044 176.113 177.300 -0.238 0.000 1.172 155 P CA 0.308 63.190 63.100 -0.362 0.000 0.760 155 P CB 0.511 31.951 31.700 -0.432 0.000 0.773 156 S N 1.394 117.040 115.700 -0.090 0.000 2.550 156 S HA 0.184 4.654 4.470 -0.000 0.000 0.274 156 S C 1.113 175.767 174.600 0.090 0.000 1.110 156 S CA -0.067 58.099 58.200 -0.057 0.000 1.013 156 S CB 0.057 63.264 63.200 0.012 0.000 1.152 156 S HN 0.576 nan 8.310 nan 0.000 0.450 157 T N 0.895 115.503 114.554 0.090 0.000 2.836 157 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 157 T C 0.865 175.700 174.700 0.225 0.000 1.080 157 T CA 2.004 64.278 62.100 0.291 0.000 1.128 157 T CB -0.511 68.529 68.868 0.286 0.000 0.839 157 T HN 0.652 nan 8.240 nan 0.000 0.507 158 D N 1.590 122.083 120.400 0.156 0.000 2.378 158 D HA 0.088 4.728 4.640 -0.000 0.000 0.227 158 D C 0.196 176.591 176.300 0.158 0.000 1.012 158 D CA 0.479 54.561 54.000 0.136 0.000 0.905 158 D CB -0.018 40.833 40.800 0.084 0.000 0.895 158 D HN 0.560 nan 8.370 nan 0.000 0.532 159 D N -0.369 120.152 120.400 0.201 0.000 2.493 159 D HA 0.464 5.104 4.640 -0.000 0.000 0.239 159 D C -0.457 176.013 176.300 0.284 0.000 1.049 159 D CA -0.619 53.452 54.000 0.118 0.000 1.008 159 D CB 2.150 42.934 40.800 -0.027 0.000 1.398 159 D HN -0.063 nan 8.370 nan 0.000 0.513 160 F N -0.945 118.975 119.950 -0.051 0.000 2.608 160 F HA 0.643 5.169 4.527 -0.000 0.000 0.309 160 F C -1.854 173.888 175.800 -0.097 0.000 1.103 160 F CA -1.023 57.040 58.000 0.105 0.000 0.954 160 F CB 0.853 39.904 39.000 0.085 0.000 1.267 160 F HN 0.110 nan 8.300 nan 0.000 0.444 161 Y N 0.374 120.906 120.300 0.386 0.000 2.562 161 Y HA 0.674 5.224 4.550 -0.000 0.000 0.343 161 Y C -0.915 175.198 175.900 0.356 0.000 1.025 161 Y CA -1.061 57.181 58.100 0.237 0.000 1.082 161 Y CB 1.919 40.438 38.460 0.098 0.000 1.264 161 Y HN 0.553 nan 8.280 nan 0.000 0.478 162 D N 0.508 121.179 120.400 0.451 0.000 2.990 162 D HA 0.191 4.831 4.640 -0.000 0.000 0.227 162 D C -1.553 174.857 176.300 0.183 0.000 1.249 162 D CA -0.327 53.857 54.000 0.308 0.000 0.891 162 D CB 2.355 43.298 40.800 0.237 0.000 1.647 162 D HN 0.554 nan 8.370 nan 0.000 0.530 163 c N 2.580 121.163 118.600 -0.029 0.000 2.239 163 c HA 0.340 4.910 4.570 -0.000 0.000 0.325 163 c C 0.265 174.194 174.090 -0.268 0.000 1.231 163 c CA -0.372 55.725 56.329 -0.385 0.000 1.652 163 c CB -0.536 41.550 42.510 -0.707 0.000 2.284 163 c HN 0.499 nan 8.230 nan 0.000 0.499 164 E N 4.282 124.337 120.200 -0.241 0.000 2.146 164 E HA 0.551 4.901 4.350 -0.000 0.000 0.282 164 E C -1.142 175.299 176.600 -0.266 0.000 0.989 164 E CA -0.266 56.020 56.400 -0.190 0.000 0.799 164 E CB 1.340 30.971 29.700 -0.115 0.000 1.088 164 E HN 0.636 nan 8.360 nan 0.000 0.397 165 V N 3.958 123.713 119.914 -0.265 0.000 2.555 165 V HA 0.294 4.414 4.120 -0.000 0.000 0.302 165 V C -0.564 175.379 176.094 -0.251 0.000 1.038 165 V CA -0.772 61.341 62.300 -0.312 0.000 0.887 165 V CB 1.981 33.578 31.823 -0.376 0.000 0.991 165 V HN 0.687 nan 8.190 nan 0.000 0.434 166 D N 1.615 121.861 120.400 -0.256 0.000 2.649 166 D HA 0.590 5.230 4.640 -0.000 0.000 0.249 166 D C -1.168 174.985 176.300 -0.245 0.000 1.112 166 D CA -0.184 53.671 54.000 -0.241 0.000 0.850 166 D CB 1.581 42.226 40.800 -0.259 0.000 1.399 166 D HN 0.724 nan 8.370 nan 0.000 0.503 167 H N 1.523 120.387 119.070 -0.344 0.000 2.961 167 H HA 0.309 4.865 4.556 -0.000 0.000 0.371 167 H C -0.214 174.960 175.328 -0.257 0.000 1.190 167 H CA -0.833 55.026 56.048 -0.315 0.000 1.138 167 H CB 0.915 30.540 29.762 -0.230 0.000 1.816 167 H HN 0.488 nan 8.280 nan 0.000 0.551 168 W N 1.837 122.794 121.300 -0.572 0.000 2.721 168 W HA 0.096 4.756 4.660 0.000 0.000 0.245 168 W C 1.748 178.196 176.519 -0.117 0.000 1.276 168 W CA 0.731 57.891 57.345 -0.307 0.000 1.342 168 W CB 0.423 29.682 29.460 -0.336 0.000 1.135 168 W HN 0.748 nan 8.180 nan 0.000 0.654 169 G N -0.357 108.596 108.800 0.257 0.000 3.088 169 G HA2 0.214 4.174 3.960 -0.000 0.000 0.217 169 G HA3 0.214 4.174 3.960 -0.000 0.000 0.217 169 G C 0.115 175.105 174.900 0.150 0.000 1.159 169 G CA -0.299 44.969 45.100 0.280 0.000 0.760 169 G HN -0.006 nan 8.290 nan 0.000 0.550 170 L N 0.160 121.440 121.223 0.096 0.000 2.322 170 L HA 0.395 4.735 4.340 -0.000 0.000 0.279 170 L C 1.088 177.962 176.870 0.006 0.000 1.036 170 L CA -0.592 54.261 54.840 0.022 0.000 0.807 170 L CB 2.132 44.175 42.059 -0.026 0.000 1.226 170 L HN 0.065 nan 8.230 nan 0.000 0.433 171 E N 1.298 121.499 120.200 0.001 0.000 2.107 171 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 171 E C -0.246 176.342 176.600 -0.020 0.000 0.982 171 E CA 0.843 57.243 56.400 0.001 0.000 0.809 171 E CB 0.388 30.089 29.700 0.002 0.000 0.756 171 E HN 0.667 nan 8.360 nan 0.000 0.459 172 E N 0.197 120.376 120.200 -0.035 0.000 2.331 172 E HA 0.384 4.734 4.350 -0.000 0.000 0.275 172 E C -2.850 173.708 176.600 -0.070 0.000 0.895 172 E CA -2.581 53.789 56.400 -0.050 0.000 0.753 172 E CB 1.558 31.235 29.700 -0.037 0.000 1.216 172 E HN -0.282 nan 8.360 nan 0.000 0.434 173 P HA -0.081 nan 4.420 nan 0.000 0.263 173 P C -1.023 176.218 177.300 -0.098 0.000 1.175 173 P CA -0.127 62.907 63.100 -0.111 0.000 0.761 173 P CB 0.296 31.931 31.700 -0.109 0.000 0.794 174 L N 4.596 125.746 121.223 -0.121 0.000 2.261 174 L HA 0.291 4.631 4.340 -0.000 0.000 0.289 174 L C 0.619 177.421 176.870 -0.113 0.000 1.059 174 L CA 0.099 54.872 54.840 -0.111 0.000 0.816 174 L CB -0.021 41.958 42.059 -0.133 0.000 1.191 174 L HN 0.232 nan 8.230 nan 0.000 0.431 175 R N 4.319 124.775 120.500 -0.073 0.000 2.246 175 R HA 0.384 4.724 4.340 -0.000 0.000 0.332 175 R C -0.811 175.476 176.300 -0.022 0.000 0.974 175 R CA -0.712 55.357 56.100 -0.052 0.000 0.837 175 R CB 0.532 30.820 30.300 -0.020 0.000 1.145 175 R HN 0.313 nan 8.270 nan 0.000 0.467 176 K N 2.038 122.424 120.400 -0.023 0.000 2.138 176 K HA 0.262 4.582 4.320 -0.000 0.000 0.263 176 K C -0.243 176.420 176.600 0.104 0.000 0.965 176 K CA -0.408 55.894 56.287 0.026 0.000 0.868 176 K CB 2.086 34.589 32.500 0.005 0.000 1.083 176 K HN 0.552 nan 8.250 nan 0.000 0.443 177 T N 0.781 115.422 114.554 0.146 0.000 2.952 177 T HA 0.666 5.016 4.350 -0.000 0.000 0.286 177 T C -1.565 173.347 174.700 0.353 0.000 1.024 177 T CA -0.543 61.700 62.100 0.239 0.000 1.029 177 T CB 0.654 69.624 68.868 0.170 0.000 1.094 177 T HN 0.571 nan 8.240 nan 0.000 0.515 178 W N 2.169 123.594 121.300 0.208 0.000 3.571 178 W HA 0.508 5.168 4.660 -0.000 0.000 0.294 178 W C -1.790 174.907 176.519 0.298 0.000 1.257 178 W CA -0.550 56.922 57.345 0.211 0.000 1.206 178 W CB 1.034 30.610 29.460 0.194 0.000 1.325 178 W HN 0.912 nan 8.180 nan 0.000 0.546 179 E N 3.832 123.838 120.200 -0.323 0.000 2.407 179 E HA 0.364 4.714 4.350 -0.000 0.000 0.279 179 E C -1.780 174.385 176.600 -0.725 0.000 1.012 179 E CA -1.140 55.187 56.400 -0.122 0.000 0.800 179 E CB 2.013 31.781 29.700 0.114 0.000 1.276 179 E HN 0.255 nan 8.360 nan 0.000 0.452 180 F N 2.132 121.918 119.950 -0.273 0.000 2.529 180 F HA 0.330 4.857 4.527 -0.000 0.000 0.365 180 F C -0.285 175.429 175.800 -0.144 0.000 1.102 180 F CA 0.685 58.581 58.000 -0.172 0.000 1.271 180 F CB 0.564 39.661 39.000 0.162 0.000 1.120 180 F HN 0.654 nan 8.300 nan 0.000 0.579 181 E N 2.760 122.247 120.200 -1.189 0.000 2.416 181 E HA 0.313 4.663 4.350 -0.000 0.000 0.280 181 E C -1.455 174.634 176.600 -0.852 0.000 1.055 181 E CA -0.980 54.910 56.400 -0.850 0.000 0.825 181 E CB 0.514 29.948 29.700 -0.444 0.000 1.312 181 E HN 0.373 nan 8.360 nan 0.000 0.452 182 E N 0.000 119.909 120.200 -0.485 0.000 2.725 182 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 182 E CA 0.000 56.238 56.400 -0.270 0.000 0.976 182 E CB 0.000 29.619 29.700 -0.136 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440