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 1iea_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 0.000 176.131 176.117 0.024 0.000 1.063 1 I CA 0.000 61.314 61.300 0.024 0.000 1.566 1 I CB 0.000 38.020 38.000 0.032 0.000 1.214 2 K N 2.249 122.665 120.400 0.026 0.000 2.761 2 K HA 0.268 4.588 4.320 -0.000 0.000 0.257 2 K C -1.457 175.158 176.600 0.026 0.000 1.053 2 K CA -0.350 55.949 56.287 0.019 0.000 1.035 2 K CB 1.028 33.529 32.500 0.001 0.000 1.267 2 K HN 0.315 nan 8.250 nan 0.000 0.505 3 E N 2.551 122.792 120.200 0.068 0.000 1.941 3 E HA 0.074 4.424 4.350 -0.000 0.000 0.275 3 E C -0.843 175.791 176.600 0.057 0.000 1.113 3 E CA -0.142 56.343 56.400 0.142 0.000 0.878 3 E CB 1.189 31.050 29.700 0.268 0.000 1.070 3 E HN 0.468 nan 8.360 nan 0.000 0.399 4 E N 3.083 123.147 120.200 -0.227 0.000 2.130 4 E HA 0.194 4.544 4.350 -0.000 0.000 0.284 4 E C -0.479 175.702 176.600 -0.697 0.000 1.018 4 E CA -0.208 56.016 56.400 -0.294 0.000 0.817 4 E CB 0.582 30.138 29.700 -0.241 0.000 1.078 4 E HN 0.406 nan 8.360 nan 0.000 0.396 5 H N 1.107 120.110 119.070 -0.111 0.000 2.990 5 H HA 0.430 4.986 4.556 -0.000 0.000 0.336 5 H C -0.937 174.251 175.328 -0.234 0.000 1.306 5 H CA -0.791 55.113 56.048 -0.240 0.000 1.118 5 H CB 2.341 31.937 29.762 -0.278 0.000 1.856 5 H HN 0.353 nan 8.280 nan 0.000 0.538 6 T N 1.971 116.394 114.554 -0.219 0.000 3.071 6 T HA 0.457 4.807 4.350 -0.000 0.000 0.311 6 T C -0.039 174.535 174.700 -0.209 0.000 1.042 6 T CA -0.570 61.427 62.100 -0.172 0.000 1.028 6 T CB 1.227 70.004 68.868 -0.152 0.000 1.068 6 T HN 0.286 nan 8.240 nan 0.000 0.451 7 I N 3.400 123.899 120.570 -0.118 0.000 2.441 7 I HA 0.611 4.781 4.170 -0.000 0.000 0.295 7 I C -0.640 175.343 176.117 -0.223 0.000 0.994 7 I CA -0.984 60.259 61.300 -0.095 0.000 1.144 7 I CB 1.679 39.702 38.000 0.038 0.000 1.314 7 I HN 0.473 nan 8.210 nan 0.000 0.445 8 I N 5.141 125.502 120.570 -0.348 0.000 2.571 8 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 8 I C -0.669 175.035 176.117 -0.689 0.000 1.115 8 I CA -0.547 60.507 61.300 -0.411 0.000 1.045 8 I CB 2.193 40.041 38.000 -0.253 0.000 1.238 8 I HN 0.576 nan 8.210 nan 0.000 0.424 9 Q N 5.678 125.035 119.800 -0.738 0.000 2.303 9 Q HA 0.753 5.093 4.340 -0.000 0.000 0.257 9 Q C -1.292 174.432 176.000 -0.460 0.000 0.941 9 Q CA -0.537 54.780 55.803 -0.811 0.000 0.931 9 Q CB 1.751 30.114 28.738 -0.625 0.000 1.215 9 Q HN 0.790 nan 8.270 nan 0.000 0.437 10 A N 4.511 127.072 122.820 -0.433 0.000 2.355 10 A HA 0.700 5.020 4.320 -0.000 0.000 0.317 10 A C -1.277 176.178 177.584 -0.215 0.000 1.094 10 A CA -0.599 51.308 52.037 -0.217 0.000 0.764 10 A CB 1.180 20.119 19.000 -0.102 0.000 1.230 10 A HN 0.894 nan 8.150 nan 0.000 0.448 11 E N 0.524 120.704 120.200 -0.033 0.000 2.390 11 E HA 0.735 5.085 4.350 -0.000 0.000 0.280 11 E C -1.247 175.471 176.600 0.197 0.000 0.992 11 E CA -0.735 55.674 56.400 0.014 0.000 0.790 11 E CB 1.671 31.424 29.700 0.088 0.000 1.248 11 E HN 1.020 nan 8.360 nan 0.000 0.447 12 F N -0.424 119.613 119.950 0.145 0.000 2.745 12 F HA 0.760 5.287 4.527 -0.000 0.000 0.316 12 F C -2.134 173.766 175.800 0.167 0.000 1.155 12 F CA -1.284 56.798 58.000 0.137 0.000 0.937 12 F CB 1.328 40.384 39.000 0.094 0.000 1.361 12 F HN 0.552 nan 8.300 nan 0.000 0.472 13 Y N 1.749 122.314 120.300 0.443 0.000 2.433 13 Y HA 0.720 5.270 4.550 -0.000 0.000 0.337 13 Y C -2.124 173.943 175.900 0.279 0.000 1.026 13 Y CA -1.239 57.033 58.100 0.287 0.000 1.037 13 Y CB 2.004 40.551 38.460 0.145 0.000 1.245 13 Y HN 0.956 nan 8.280 nan 0.000 0.443 14 L N 6.337 127.376 121.223 -0.306 0.000 2.386 14 L HA 0.749 5.089 4.340 -0.000 0.000 0.271 14 L C -2.054 174.677 176.870 -0.231 0.000 0.993 14 L CA -0.431 54.295 54.840 -0.190 0.000 0.819 14 L CB 1.631 43.563 42.059 -0.211 0.000 1.294 14 L HN 0.709 nan 8.230 nan 0.000 0.414 15 L N 5.555 126.737 121.223 -0.070 0.000 2.341 15 L HA 0.607 4.947 4.340 -0.000 0.000 0.267 15 L C -1.414 175.414 176.870 -0.070 0.000 1.009 15 L CA -1.435 53.392 54.840 -0.022 0.000 0.819 15 L CB 2.392 44.491 42.059 0.066 0.000 1.323 15 L HN 0.584 nan 8.230 nan 0.000 0.425 16 P HA -0.004 nan 4.420 nan 0.000 0.236 16 P C 0.313 177.595 177.300 -0.030 0.000 1.177 16 P CA 0.453 63.528 63.100 -0.042 0.000 0.773 16 P CB 0.307 31.967 31.700 -0.066 0.000 0.878 17 D N 1.513 121.883 120.400 -0.049 0.000 2.228 17 D HA -0.144 4.496 4.640 -0.000 0.000 0.203 17 D C 0.337 176.613 176.300 -0.040 0.000 0.988 17 D CA 0.911 54.895 54.000 -0.026 0.000 0.864 17 D CB -0.508 40.278 40.800 -0.023 0.000 0.928 17 D HN 0.188 nan 8.370 nan 0.000 0.469 18 K N 0.021 120.363 120.400 -0.097 0.000 3.239 18 K HA -0.226 4.094 4.320 -0.000 0.000 0.270 18 K C -0.767 175.702 176.600 -0.218 0.000 1.049 18 K CA 0.288 56.507 56.287 -0.114 0.000 0.769 18 K CB -1.516 31.037 32.500 0.088 0.000 1.305 18 K HN 0.433 nan 8.250 nan 0.000 0.469 19 R N -0.563 119.704 120.500 -0.389 0.000 2.621 19 R HA 0.738 5.078 4.340 -0.000 0.000 0.292 19 R C 0.132 176.239 176.300 -0.321 0.000 0.969 19 R CA -0.804 55.163 56.100 -0.222 0.000 0.887 19 R CB 2.034 32.311 30.300 -0.039 0.000 1.180 19 R HN 0.108 nan 8.270 nan 0.000 0.450 20 G N 0.411 109.098 108.800 -0.188 0.000 2.788 20 G HA2 0.552 4.512 3.960 -0.000 0.000 0.293 20 G HA3 0.552 4.512 3.960 -0.000 0.000 0.293 20 G C -1.422 173.190 174.900 -0.481 0.000 1.305 20 G CA -0.623 44.347 45.100 -0.216 0.000 1.005 20 G HN 0.645 nan 8.290 nan 0.000 0.496 21 E N -1.287 118.507 120.200 -0.676 0.000 2.378 21 E HA 0.484 4.834 4.350 -0.000 0.000 0.283 21 E C -2.366 174.119 176.600 -0.192 0.000 0.979 21 E CA -0.713 55.359 56.400 -0.546 0.000 0.795 21 E CB 2.323 31.402 29.700 -1.036 0.000 1.221 21 E HN 0.316 nan 8.360 nan 0.000 0.428 22 F N 5.389 125.280 119.950 -0.099 0.000 2.557 22 F HA 0.620 5.146 4.527 -0.000 0.000 0.316 22 F C -1.349 174.481 175.800 0.049 0.000 1.141 22 F CA -0.388 57.623 58.000 0.019 0.000 0.922 22 F CB 1.381 40.450 39.000 0.116 0.000 1.194 22 F HN 0.579 nan 8.300 nan 0.000 0.443 23 M N 4.257 123.632 119.600 -0.375 0.000 2.682 23 M HA 0.633 5.113 4.480 -0.000 0.000 0.272 23 M C -2.327 173.671 176.300 -0.503 0.000 1.232 23 M CA -0.606 54.517 55.300 -0.295 0.000 0.849 23 M CB 2.175 34.714 32.600 -0.101 0.000 1.695 23 M HN 0.321 nan 8.290 nan 0.000 0.481 24 F N 0.644 120.019 119.950 -0.959 0.000 2.522 24 F HA 0.700 5.227 4.527 -0.000 0.000 0.324 24 F C -0.710 174.851 175.800 -0.398 0.000 1.077 24 F CA -0.452 57.098 58.000 -0.750 0.000 0.944 24 F CB 1.614 40.009 39.000 -1.009 0.000 1.175 24 F HN 0.707 nan 8.300 nan 0.000 0.468 25 D N 2.997 123.300 120.400 -0.161 0.000 2.649 25 D HA 0.226 4.866 4.640 -0.000 0.000 0.249 25 D C -1.832 174.505 176.300 0.061 0.000 1.112 25 D CA -0.225 53.755 54.000 -0.034 0.000 0.850 25 D CB 1.670 42.419 40.800 -0.084 0.000 1.399 25 D HN 0.344 nan 8.370 nan 0.000 0.503 26 F N 3.642 123.589 119.950 -0.006 0.000 2.496 26 F HA 0.223 4.750 4.527 -0.000 0.000 0.341 26 F C -0.123 175.702 175.800 0.042 0.000 1.134 26 F CA -0.636 57.374 58.000 0.016 0.000 0.968 26 F CB 0.693 39.697 39.000 0.008 0.000 1.205 26 F HN 0.252 nan 8.300 nan 0.000 0.436 27 D N 4.365 124.536 120.400 -0.381 0.000 2.811 27 D HA -0.194 4.446 4.640 -0.000 0.000 0.231 27 D C 1.175 177.451 176.300 -0.039 0.000 1.157 27 D CA 1.871 55.726 54.000 -0.242 0.000 0.716 27 D CB -1.210 39.436 40.800 -0.257 0.000 1.077 27 D HN 1.236 nan 8.370 nan 0.000 0.428 28 G N -1.156 107.644 108.800 -0.000 0.000 2.179 28 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 28 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 28 G C -0.320 174.652 174.900 0.121 0.000 0.990 28 G CA 0.130 45.263 45.100 0.055 0.000 0.646 28 G HN 0.409 nan 8.290 nan 0.000 0.517 29 D N 0.312 120.802 120.400 0.149 0.000 2.619 29 D HA 0.415 5.055 4.640 -0.000 0.000 0.241 29 D C -0.153 176.262 176.300 0.193 0.000 1.087 29 D CA -0.507 53.604 54.000 0.186 0.000 0.851 29 D CB 1.736 42.660 40.800 0.206 0.000 1.474 29 D HN 0.361 nan 8.370 nan 0.000 0.478 30 E N 1.858 122.174 120.200 0.193 0.000 2.366 30 E HA 0.057 4.407 4.350 -0.000 0.000 0.266 30 E C 0.563 177.307 176.600 0.239 0.000 1.015 30 E CA -0.096 56.407 56.400 0.173 0.000 0.906 30 E CB 0.619 30.435 29.700 0.193 0.000 0.979 30 E HN 0.417 nan 8.360 nan 0.000 0.443 31 I N 4.793 125.451 120.570 0.146 0.000 2.429 31 I HA 0.050 4.220 4.170 -0.000 0.000 0.247 31 I C 0.408 176.782 176.117 0.427 0.000 1.099 31 I CA 0.497 61.943 61.300 0.243 0.000 1.422 31 I CB 0.009 38.103 38.000 0.156 0.000 1.112 31 I HN 0.486 nan 8.210 nan 0.000 0.430 32 F N -0.676 119.346 119.950 0.120 0.000 2.858 32 F HA 0.497 5.024 4.527 -0.000 0.000 0.319 32 F C -0.780 175.033 175.800 0.021 0.000 1.166 32 F CA -1.261 56.694 58.000 -0.075 0.000 0.899 32 F CB 0.800 39.417 39.000 -0.638 0.000 1.332 32 F HN -0.039 nan 8.300 nan 0.000 0.461 33 H N -0.890 118.303 119.070 0.204 0.000 2.977 33 H HA 0.830 5.386 4.556 -0.000 0.000 0.350 33 H C -2.177 173.312 175.328 0.268 0.000 1.238 33 H CA -1.224 54.938 56.048 0.190 0.000 1.124 33 H CB 1.691 31.520 29.762 0.112 0.000 1.866 33 H HN 0.693 nan 8.280 nan 0.000 0.550 34 V N 1.725 121.935 119.914 0.493 0.000 2.459 34 V HA 0.062 4.182 4.120 -0.000 0.000 0.295 34 V C 0.107 176.407 176.094 0.343 0.000 1.029 34 V CA -0.617 61.875 62.300 0.320 0.000 0.874 34 V CB 1.360 33.375 31.823 0.319 0.000 0.985 34 V HN 0.765 nan 8.190 nan 0.000 0.438 35 D N 4.551 125.073 120.400 0.204 0.000 2.338 35 D HA 0.092 4.732 4.640 -0.000 0.000 0.255 35 D C 1.046 177.435 176.300 0.148 0.000 1.237 35 D CA -0.279 53.844 54.000 0.205 0.000 0.883 35 D CB 1.115 41.992 40.800 0.128 0.000 1.087 35 D HN 0.290 nan 8.370 nan 0.000 0.485 36 I N 3.406 124.064 120.570 0.147 0.000 2.315 36 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 36 I C 1.941 178.110 176.117 0.087 0.000 1.117 36 I CA 0.971 62.337 61.300 0.109 0.000 1.404 36 I CB -0.628 37.434 38.000 0.103 0.000 1.071 36 I HN 0.471 nan 8.210 nan 0.000 0.419 37 E N 0.723 120.975 120.200 0.087 0.000 2.158 37 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 37 E C 1.843 178.479 176.600 0.059 0.000 0.982 37 E CA 0.687 57.130 56.400 0.071 0.000 0.823 37 E CB -0.062 29.682 29.700 0.073 0.000 0.766 37 E HN 0.356 nan 8.360 nan 0.000 0.468 38 K N 0.574 121.012 120.400 0.063 0.000 2.358 38 K HA 0.100 4.420 4.320 -0.000 0.000 0.197 38 K C 0.121 176.743 176.600 0.037 0.000 1.025 38 K CA 0.128 56.444 56.287 0.049 0.000 1.104 38 K CB 0.355 32.887 32.500 0.053 0.000 0.855 38 K HN -0.081 nan 8.250 nan 0.000 0.531 39 S N 1.724 117.448 115.700 0.040 0.000 3.447 39 S HA -0.220 4.250 4.470 -0.000 0.000 0.371 39 S C -0.956 173.649 174.600 0.010 0.000 0.951 39 S CA 1.211 59.423 58.200 0.021 0.000 1.269 39 S CB -1.286 61.915 63.200 0.001 0.000 0.919 39 S HN 0.558 nan 8.310 nan 0.000 0.516 40 E N -0.399 119.817 120.200 0.025 0.000 2.366 40 E HA 0.519 4.869 4.350 -0.000 0.000 0.278 40 E C -0.861 175.732 176.600 -0.011 0.000 0.923 40 E CA -1.189 55.214 56.400 0.005 0.000 0.761 40 E CB 0.925 30.630 29.700 0.008 0.000 1.231 40 E HN 0.057 nan 8.360 nan 0.000 0.443 41 T N 2.974 117.494 114.554 -0.056 0.000 2.743 41 T HA 0.187 4.537 4.350 -0.000 0.000 0.290 41 T C 0.041 174.554 174.700 -0.312 0.000 0.908 41 T CA -0.305 61.666 62.100 -0.216 0.000 1.092 41 T CB -0.296 68.369 68.868 -0.339 0.000 0.882 41 T HN 0.305 nan 8.240 nan 0.000 0.531 42 I N 4.110 124.484 120.570 -0.327 0.000 2.291 42 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 42 I C 0.055 176.034 176.117 -0.230 0.000 1.064 42 I CA -1.366 59.764 61.300 -0.283 0.000 1.269 42 I CB 0.019 37.696 38.000 -0.540 0.000 1.418 42 I HN 0.635 nan 8.210 nan 0.000 0.485 43 W N 5.561 126.910 121.300 0.081 0.000 2.218 43 W HA 0.247 4.907 4.660 -0.000 0.000 0.326 43 W C 1.752 178.365 176.519 0.156 0.000 1.276 43 W CA -0.489 56.983 57.345 0.211 0.000 1.210 43 W CB 0.423 30.007 29.460 0.206 0.000 1.143 43 W HN 0.456 nan 8.180 nan 0.000 0.563 44 R N 1.579 122.373 120.500 0.489 0.000 2.075 44 R HA 0.059 4.399 4.340 -0.000 0.000 0.232 44 R C -0.081 176.239 176.300 0.033 0.000 1.126 44 R CA 1.478 57.746 56.100 0.279 0.000 0.963 44 R CB -0.396 30.130 30.300 0.377 0.000 0.858 44 R HN 0.530 nan 8.270 nan 0.000 0.435 45 L N 0.708 121.775 121.223 -0.260 0.000 2.372 45 L HA 0.299 4.639 4.340 -0.000 0.000 0.274 45 L C 0.795 177.409 176.870 -0.426 0.000 0.988 45 L CA -0.535 53.975 54.840 -0.549 0.000 0.833 45 L CB 1.971 43.365 42.059 -1.109 0.000 1.236 45 L HN 0.190 nan 8.230 nan 0.000 0.410 46 E N 2.407 122.498 120.200 -0.181 0.000 2.169 46 E HA -0.287 4.063 4.350 -0.000 0.000 0.202 46 E C 1.502 178.001 176.600 -0.168 0.000 1.016 46 E CA 2.295 58.634 56.400 -0.101 0.000 0.817 46 E CB 0.295 29.952 29.700 -0.072 0.000 0.736 46 E HN 0.789 nan 8.360 nan 0.000 0.462 47 E N -0.535 119.545 120.200 -0.199 0.000 2.267 47 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 47 E C 1.618 178.280 176.600 0.102 0.000 0.998 47 E CA 0.835 57.191 56.400 -0.073 0.000 0.830 47 E CB -0.377 29.309 29.700 -0.024 0.000 0.751 47 E HN 0.288 nan 8.360 nan 0.000 0.491 48 F N 2.018 121.931 119.950 -0.062 0.000 2.186 48 F HA 0.043 4.570 4.527 -0.000 0.000 0.299 48 F C 2.731 178.111 175.800 -0.701 0.000 1.090 48 F CA 0.346 58.242 58.000 -0.174 0.000 1.307 48 F CB -1.220 37.746 39.000 -0.056 0.000 1.019 48 F HN 0.107 nan 8.300 nan 0.000 0.489 49 A N 0.682 122.986 122.820 -0.860 0.000 2.042 49 A HA -0.266 4.054 4.320 -0.000 0.000 0.222 49 A C 2.104 179.339 177.584 -0.582 0.000 1.167 49 A CA 2.105 53.492 52.037 -1.084 0.000 0.649 49 A CB -0.997 17.624 19.000 -0.632 0.000 0.809 49 A HN 0.565 nan 8.150 nan 0.000 0.457 50 K N -2.171 117.944 120.400 -0.476 0.000 2.404 50 K HA 0.239 4.559 4.320 -0.000 0.000 0.194 50 K C 0.335 176.520 176.600 -0.690 0.000 1.023 50 K CA 0.372 56.327 56.287 -0.554 0.000 1.094 50 K CB -0.126 32.005 32.500 -0.616 0.000 0.841 50 K HN 0.380 nan 8.250 nan 0.000 0.523 51 F N 0.829 120.637 119.950 -0.236 0.000 2.746 51 F HA 0.431 4.958 4.527 -0.000 0.000 0.313 51 F C 0.677 176.390 175.800 -0.145 0.000 1.095 51 F CA -0.388 57.514 58.000 -0.162 0.000 1.224 51 F CB 1.194 40.109 39.000 -0.141 0.000 1.060 51 F HN 0.141 nan 8.300 nan 0.000 0.584 52 A N -0.395 122.387 122.820 -0.063 0.000 2.540 52 A HA 0.698 5.018 4.320 -0.000 0.000 0.291 52 A C -0.943 176.708 177.584 0.111 0.000 1.083 52 A CA -0.314 51.744 52.037 0.036 0.000 0.650 52 A CB 0.599 19.681 19.000 0.137 0.000 1.292 52 A HN 0.022 nan 8.150 nan 0.000 0.435 53 S N -0.636 115.187 115.700 0.205 0.000 2.632 53 S HA 0.904 5.374 4.470 -0.000 0.000 0.289 53 S C -1.081 173.633 174.600 0.189 0.000 1.115 53 S CA -0.593 57.759 58.200 0.253 0.000 0.889 53 S CB 1.790 65.049 63.200 0.098 0.000 1.116 53 S HN 1.933 nan 8.310 nan 0.000 0.486 54 F N 0.497 120.378 119.950 -0.116 0.000 2.588 54 F HA 0.430 4.957 4.527 -0.000 0.000 0.314 54 F C -1.128 174.529 175.800 -0.239 0.000 1.134 54 F CA -0.626 57.188 58.000 -0.309 0.000 0.961 54 F CB 1.701 40.230 39.000 -0.785 0.000 1.239 54 F HN 0.766 nan 8.300 nan 0.000 0.448 55 E N 5.162 124.682 120.200 -1.134 0.000 2.003 55 E HA 0.338 4.688 4.350 -0.000 0.000 0.279 55 E C 0.769 176.742 176.600 -1.044 0.000 1.132 55 E CA 0.154 56.056 56.400 -0.830 0.000 0.888 55 E CB 1.275 30.636 29.700 -0.565 0.000 1.056 55 E HN 0.787 nan 8.360 nan 0.000 0.399 56 A N 3.981 126.481 122.820 -0.533 0.000 2.032 56 A HA -0.265 4.055 4.320 -0.000 0.000 0.221 56 A C 1.929 179.377 177.584 -0.226 0.000 1.165 56 A CA 1.349 53.239 52.037 -0.245 0.000 0.645 56 A CB -0.094 18.859 19.000 -0.078 0.000 0.807 56 A HN 0.539 nan 8.150 nan 0.000 0.453 57 Q N -0.887 118.767 119.800 -0.244 0.000 2.167 57 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 57 Q C 2.243 178.131 176.000 -0.187 0.000 0.970 57 Q CA 1.242 56.944 55.803 -0.167 0.000 0.855 57 Q CB -0.638 28.022 28.738 -0.130 0.000 0.911 57 Q HN 0.697 nan 8.270 nan 0.000 0.438 58 G N 0.964 109.592 108.800 -0.287 0.000 2.442 58 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 58 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 58 G C 1.525 176.303 174.900 -0.204 0.000 1.141 58 G CA 1.167 46.132 45.100 -0.225 0.000 0.763 58 G HN 0.447 nan 8.290 nan 0.000 0.554 59 A N 0.302 122.926 122.820 -0.327 0.000 1.929 59 A HA 0.218 4.538 4.320 -0.000 0.000 0.216 59 A C 2.400 179.880 177.584 -0.173 0.000 1.176 59 A CA 0.959 52.662 52.037 -0.557 0.000 0.628 59 A CB -0.281 18.273 19.000 -0.743 0.000 0.816 59 A HN 0.349 nan 8.150 nan 0.000 0.444 60 L N -0.893 120.271 121.223 -0.098 0.000 2.141 60 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 60 L C 3.058 179.924 176.870 -0.007 0.000 1.094 60 L CA 0.865 55.693 54.840 -0.019 0.000 0.763 60 L CB -0.539 41.511 42.059 -0.016 0.000 0.908 60 L HN 0.453 nan 8.230 nan 0.000 0.437 61 A N 0.580 123.381 122.820 -0.030 0.000 1.873 61 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 61 A C 1.982 179.580 177.584 0.023 0.000 1.186 61 A CA 2.016 54.047 52.037 -0.011 0.000 0.616 61 A CB -0.617 18.370 19.000 -0.021 0.000 0.823 61 A HN 0.391 nan 8.150 nan 0.000 0.442 62 N N 0.203 118.931 118.700 0.047 0.000 2.149 62 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 62 N C 1.374 176.964 175.510 0.134 0.000 1.019 62 N CA 1.468 54.592 53.050 0.123 0.000 0.857 62 N CB -0.300 38.329 38.487 0.237 0.000 0.997 62 N HN 0.400 nan 8.380 nan 0.000 0.426 63 I N 0.554 121.199 120.570 0.125 0.000 2.439 63 I HA -0.059 4.111 4.170 -0.000 0.000 0.251 63 I C 2.140 178.279 176.117 0.037 0.000 1.139 63 I CA 0.468 61.850 61.300 0.136 0.000 1.438 63 I CB -1.563 36.534 38.000 0.162 0.000 1.085 63 I HN 0.045 nan 8.210 nan 0.000 0.427 64 A N 0.759 123.582 122.820 0.006 0.000 1.902 64 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 64 A C 2.558 180.107 177.584 -0.058 0.000 1.181 64 A CA 1.790 53.797 52.037 -0.050 0.000 0.623 64 A CB -0.934 18.050 19.000 -0.026 0.000 0.818 64 A HN 0.231 nan 8.150 nan 0.000 0.443 65 V N 0.800 120.712 119.914 -0.004 0.000 2.343 65 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 65 V C 2.099 178.198 176.094 0.007 0.000 1.051 65 V CA 2.272 64.577 62.300 0.008 0.000 1.036 65 V CB -0.784 31.064 31.823 0.043 0.000 0.654 65 V HN 0.533 nan 8.190 nan 0.000 0.451 66 D N -0.258 120.165 120.400 0.039 0.000 2.178 66 D HA -0.177 4.463 4.640 -0.000 0.000 0.202 66 D C 2.132 178.426 176.300 -0.011 0.000 0.974 66 D CA 1.197 55.243 54.000 0.077 0.000 0.841 66 D CB -0.099 40.812 40.800 0.186 0.000 0.953 66 D HN 0.430 nan 8.370 nan 0.000 0.478 67 K N 0.762 121.032 120.400 -0.217 0.000 2.057 67 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 67 K C 2.026 178.473 176.600 -0.255 0.000 1.050 67 K CA 1.078 57.025 56.287 -0.567 0.000 0.935 67 K CB 0.074 32.051 32.500 -0.872 0.000 0.715 67 K HN -0.005 nan 8.250 nan 0.000 0.439 68 A N 1.458 124.192 122.820 -0.143 0.000 1.873 68 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 68 A C 1.741 179.305 177.584 -0.033 0.000 1.186 68 A CA 1.586 53.579 52.037 -0.073 0.000 0.616 68 A CB -0.628 18.343 19.000 -0.047 0.000 0.823 68 A HN 0.347 nan 8.150 nan 0.000 0.442 69 N N -0.015 118.677 118.700 -0.013 0.000 2.205 69 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 69 N C 1.481 177.009 175.510 0.030 0.000 1.015 69 N CA 1.322 54.382 53.050 0.016 0.000 0.862 69 N CB -0.569 37.940 38.487 0.035 0.000 0.986 69 N HN 0.419 nan 8.380 nan 0.000 0.429 70 L N 1.451 122.698 121.223 0.040 0.000 2.083 70 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 70 L C 1.310 178.208 176.870 0.046 0.000 1.083 70 L CA 1.845 56.729 54.840 0.074 0.000 0.752 70 L CB -0.764 41.386 42.059 0.153 0.000 0.899 70 L HN -0.003 nan 8.230 nan 0.000 0.433 71 D N -0.819 119.594 120.400 0.021 0.000 2.117 71 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 71 D C 2.345 178.653 176.300 0.012 0.000 0.987 71 D CA 1.571 55.580 54.000 0.014 0.000 0.829 71 D CB -0.186 40.613 40.800 -0.001 0.000 0.961 71 D HN 0.276 nan 8.370 nan 0.000 0.460 72 V N 1.288 121.208 119.914 0.010 0.000 2.295 72 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 72 V C 2.461 178.562 176.094 0.012 0.000 1.049 72 V CA 1.246 63.551 62.300 0.009 0.000 1.024 72 V CB -0.329 31.500 31.823 0.009 0.000 0.648 72 V HN 0.210 nan 8.190 nan 0.000 0.447 73 M N -0.468 119.143 119.600 0.019 0.000 2.159 73 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 73 M C 2.094 178.403 176.300 0.015 0.000 1.063 73 M CA 1.605 56.917 55.300 0.019 0.000 1.110 73 M CB -1.195 31.423 32.600 0.029 0.000 1.374 73 M HN 0.339 nan 8.290 nan 0.000 0.411 74 K N -0.038 120.373 120.400 0.017 0.000 2.026 74 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 74 K C 2.068 178.671 176.600 0.005 0.000 1.048 74 K CA 0.994 57.287 56.287 0.011 0.000 0.929 74 K CB -0.090 32.419 32.500 0.014 0.000 0.713 74 K HN 0.376 nan 8.250 nan 0.000 0.439 75 E N 0.722 120.925 120.200 0.005 0.000 2.017 75 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 75 E C 2.188 178.789 176.600 0.001 0.000 0.997 75 E CA 1.075 57.476 56.400 0.002 0.000 0.804 75 E CB -0.053 29.649 29.700 0.002 0.000 0.757 75 E HN 0.187 nan 8.360 nan 0.000 0.448 76 R N 0.702 121.204 120.500 0.003 0.000 2.117 76 R HA -0.129 4.211 4.340 -0.000 0.000 0.243 76 R C 2.106 178.406 176.300 -0.001 0.000 1.143 76 R CA 1.820 57.920 56.100 0.001 0.000 0.968 76 R CB -0.122 30.180 30.300 0.003 0.000 0.863 76 R HN 0.095 nan 8.270 nan 0.000 0.444 77 S N -0.606 115.094 115.700 -0.001 0.000 2.597 77 S HA 0.046 4.515 4.470 -0.000 0.000 0.224 77 S C 0.377 174.974 174.600 -0.005 0.000 0.955 77 S CA 0.242 58.440 58.200 -0.003 0.000 0.933 77 S CB 0.093 63.292 63.200 -0.003 0.000 0.788 77 S HN 0.541 nan 8.310 nan 0.000 0.488 78 N N 2.838 121.535 118.700 -0.005 0.000 2.714 78 N HA -0.247 4.493 4.740 -0.000 0.000 0.250 78 N C -0.641 174.864 175.510 -0.009 0.000 1.117 78 N CA 1.004 54.050 53.050 -0.006 0.000 0.719 78 N CB -2.185 36.298 38.487 -0.007 0.000 1.081 78 N HN 0.646 nan 8.380 nan 0.000 0.557 79 N N -2.286 116.409 118.700 -0.008 0.000 2.780 79 N HA -0.162 4.578 4.740 -0.000 0.000 0.248 79 N C -1.149 174.351 175.510 -0.017 0.000 1.102 79 N CA 1.424 54.467 53.050 -0.012 0.000 0.697 79 N CB -1.767 36.712 38.487 -0.014 0.000 1.028 79 N HN 0.406 nan 8.380 nan 0.000 0.554 80 T N 2.144 116.689 114.554 -0.015 0.000 2.729 80 T HA 0.310 4.660 4.350 -0.000 0.000 0.296 80 T C -0.557 174.131 174.700 -0.020 0.000 0.928 80 T CA -0.751 61.339 62.100 -0.017 0.000 1.045 80 T CB 1.764 70.624 68.868 -0.014 0.000 0.902 80 T HN 0.192 nan 8.240 nan 0.000 0.500 81 P HA 0.493 nan 4.420 nan 0.000 0.323 81 P C -0.522 176.765 177.300 -0.022 0.000 1.319 81 P CA -0.166 62.915 63.100 -0.033 0.000 0.741 81 P CB 0.802 32.474 31.700 -0.048 0.000 1.545 82 D N -3.530 116.858 120.400 -0.020 0.000 2.851 82 D HA 0.523 5.163 4.640 -0.000 0.000 0.339 82 D C -1.392 174.909 176.300 0.002 0.000 1.347 82 D CA -0.513 53.484 54.000 -0.005 0.000 0.888 82 D CB 1.282 42.085 40.800 0.006 0.000 1.431 82 D HN 0.439 nan 8.370 nan 0.000 0.509 83 A N 0.515 123.348 122.820 0.021 0.000 2.302 83 A HA 0.504 4.824 4.320 -0.000 0.000 0.285 83 A C -0.048 177.573 177.584 0.061 0.000 1.105 83 A CA -0.392 51.666 52.037 0.036 0.000 0.816 83 A CB 0.237 19.263 19.000 0.043 0.000 1.067 83 A HN 0.416 nan 8.150 nan 0.000 0.489 84 N N 0.735 119.483 118.700 0.080 0.000 2.434 84 N HA 0.316 5.056 4.740 -0.000 0.000 0.272 84 N C -1.001 174.624 175.510 0.191 0.000 1.040 84 N CA -0.104 53.032 53.050 0.145 0.000 0.956 84 N CB 1.654 40.218 38.487 0.128 0.000 1.108 84 N HN 0.310 nan 8.380 nan 0.000 0.481 85 V N 2.080 122.131 119.914 0.229 0.000 2.364 85 V HA 0.310 4.429 4.120 -0.000 0.000 0.272 85 V C 0.653 176.864 176.094 0.194 0.000 1.036 85 V CA -0.924 61.476 62.300 0.166 0.000 0.880 85 V CB 0.760 32.640 31.823 0.095 0.000 0.991 85 V HN 0.689 nan 8.190 nan 0.000 0.460 86 A N 9.160 132.062 122.820 0.137 0.000 2.425 86 A HA 0.630 4.950 4.320 -0.000 0.000 0.249 86 A C -1.842 175.693 177.584 -0.082 0.000 1.084 86 A CA -1.008 51.053 52.037 0.040 0.000 0.781 86 A CB 0.057 19.089 19.000 0.054 0.000 1.019 86 A HN 0.662 nan 8.150 nan 0.000 0.490 87 P HA 0.265 nan 4.420 nan 0.000 0.277 87 P C -0.758 176.418 177.300 -0.207 0.000 1.271 87 P CA -0.343 62.614 63.100 -0.239 0.000 0.795 87 P CB 0.854 32.185 31.700 -0.616 0.000 1.101 88 E N -0.242 119.839 120.200 -0.199 0.000 2.151 88 E HA 0.398 4.748 4.350 -0.000 0.000 0.275 88 E C -0.851 175.610 176.600 -0.232 0.000 0.936 88 E CA -0.910 55.394 56.400 -0.161 0.000 0.777 88 E CB 1.686 31.325 29.700 -0.102 0.000 1.108 88 E HN 0.151 nan 8.360 nan 0.000 0.401 89 V N 2.771 122.572 119.914 -0.188 0.000 2.513 89 V HA 0.438 4.558 4.120 -0.000 0.000 0.299 89 V C -0.031 176.017 176.094 -0.076 0.000 1.035 89 V CA -0.516 61.666 62.300 -0.196 0.000 0.889 89 V CB 1.925 33.613 31.823 -0.225 0.000 0.988 89 V HN 0.670 nan 8.190 nan 0.000 0.440 90 T N 3.535 118.079 114.554 -0.017 0.000 2.921 90 T HA 0.600 4.950 4.350 -0.000 0.000 0.297 90 T C -0.724 174.043 174.700 0.111 0.000 1.013 90 T CA -0.389 61.762 62.100 0.085 0.000 0.990 90 T CB 1.847 70.819 68.868 0.173 0.000 1.023 90 T HN 0.369 nan 8.240 nan 0.000 0.447 91 V N 5.301 125.302 119.914 0.144 0.000 2.513 91 V HA 0.819 4.939 4.120 -0.000 0.000 0.299 91 V C -0.259 175.967 176.094 0.219 0.000 1.035 91 V CA -0.781 61.622 62.300 0.172 0.000 0.889 91 V CB 1.225 33.173 31.823 0.208 0.000 0.988 91 V HN 0.831 nan 8.190 nan 0.000 0.440 92 L N 2.131 123.429 121.223 0.125 0.000 2.600 92 L HA 0.919 5.259 4.340 -0.000 0.000 0.257 92 L C -0.367 176.490 176.870 -0.021 0.000 1.048 92 L CA -0.711 54.213 54.840 0.141 0.000 0.869 92 L CB 2.306 44.471 42.059 0.176 0.000 1.482 92 L HN 0.579 nan 8.230 nan 0.000 0.408 93 S N -0.486 115.249 115.700 0.059 0.000 2.578 93 S HA 0.444 4.914 4.470 -0.000 0.000 0.283 93 S C 0.642 175.301 174.600 0.099 0.000 1.195 93 S CA -0.555 57.659 58.200 0.023 0.000 1.050 93 S CB 1.973 65.270 63.200 0.161 0.000 1.012 93 S HN 0.932 nan 8.310 nan 0.000 0.511 94 R N 1.326 121.878 120.500 0.086 0.000 2.120 94 R HA 0.021 4.361 4.340 -0.000 0.000 0.234 94 R C -0.046 176.292 176.300 0.063 0.000 1.123 94 R CA 1.078 57.222 56.100 0.074 0.000 0.975 94 R CB -0.108 30.219 30.300 0.045 0.000 0.866 94 R HN 0.685 nan 8.270 nan 0.000 0.446 95 S N -0.589 115.157 115.700 0.077 0.000 2.627 95 S HA 0.441 4.911 4.470 -0.000 0.000 0.283 95 S C -2.776 171.893 174.600 0.115 0.000 1.127 95 S CA -1.276 56.966 58.200 0.069 0.000 0.863 95 S CB 2.257 65.472 63.200 0.026 0.000 1.121 95 S HN -0.041 nan 8.310 nan 0.000 0.479 96 P HA 0.134 nan 4.420 nan 0.000 0.267 96 P C -1.032 176.365 177.300 0.162 0.000 1.209 96 P CA -0.132 63.057 63.100 0.148 0.000 0.763 96 P CB 0.219 31.983 31.700 0.107 0.000 0.816 97 V N 5.733 125.810 119.914 0.271 0.000 2.470 97 V HA 0.104 4.224 4.120 -0.000 0.000 0.276 97 V C 0.461 176.687 176.094 0.219 0.000 1.040 97 V CA 0.321 62.791 62.300 0.284 0.000 1.008 97 V CB -0.129 32.049 31.823 0.592 0.000 0.990 97 V HN 0.534 nan 8.190 nan 0.000 0.477 98 N N 4.536 123.252 118.700 0.027 0.000 2.314 98 N HA 0.473 5.213 4.740 -0.000 0.000 0.294 98 N C -0.541 174.863 175.510 -0.177 0.000 1.029 98 N CA -0.634 52.401 53.050 -0.025 0.000 0.845 98 N CB 2.293 40.771 38.487 -0.015 0.000 1.321 98 N HN 0.485 nan 8.380 nan 0.000 0.481 99 L N 1.069 122.148 121.223 -0.239 0.000 2.559 99 L HA 0.006 4.346 4.340 -0.000 0.000 0.282 99 L C 1.655 178.423 176.870 -0.170 0.000 1.232 99 L CA 0.733 55.407 54.840 -0.276 0.000 0.885 99 L CB -0.104 41.833 42.059 -0.204 0.000 1.131 99 L HN 0.932 nan 8.230 nan 0.000 0.498 100 G N 2.075 110.771 108.800 -0.173 0.000 2.245 100 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 100 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 100 G C 0.253 175.068 174.900 -0.141 0.000 0.985 100 G CA 0.082 45.104 45.100 -0.131 0.000 0.625 100 G HN 0.674 nan 8.290 nan 0.000 0.536 101 E N 1.696 121.796 120.200 -0.166 0.000 2.115 101 E HA 0.379 4.729 4.350 -0.000 0.000 0.282 101 E C -2.519 173.938 176.600 -0.239 0.000 0.987 101 E CA -2.032 54.272 56.400 -0.159 0.000 0.797 101 E CB 1.271 30.900 29.700 -0.119 0.000 1.086 101 E HN 0.149 nan 8.360 nan 0.000 0.397 102 P HA -0.055 nan 4.420 nan 0.000 0.262 102 P C -0.615 176.494 177.300 -0.319 0.000 1.182 102 P CA 0.374 63.304 63.100 -0.283 0.000 0.761 102 P CB 0.503 32.094 31.700 -0.183 0.000 0.795 103 N N 2.306 120.706 118.700 -0.500 0.000 2.697 103 N HA 0.545 5.285 4.740 -0.000 0.000 0.272 103 N C -1.404 174.020 175.510 -0.142 0.000 1.381 103 N CA -0.663 52.168 53.050 -0.365 0.000 0.797 103 N CB 1.489 39.691 38.487 -0.475 0.000 1.523 103 N HN 0.114 nan 8.380 nan 0.000 0.518 104 I N 1.579 122.191 120.570 0.070 0.000 2.466 104 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 104 I C -0.258 175.879 176.117 0.034 0.000 1.026 104 I CA -0.587 60.762 61.300 0.082 0.000 1.078 104 I CB 2.051 40.053 38.000 0.003 0.000 1.249 104 I HN 0.245 nan 8.210 nan 0.000 0.429 105 L N 6.747 127.791 121.223 -0.298 0.000 2.305 105 L HA 0.466 4.806 4.340 -0.000 0.000 0.281 105 L C -0.385 176.433 176.870 -0.087 0.000 1.085 105 L CA -0.404 54.103 54.840 -0.554 0.000 0.813 105 L CB 1.034 42.380 42.059 -1.189 0.000 1.157 105 L HN 0.466 nan 8.230 nan 0.000 0.436 106 I N 3.198 123.825 120.570 0.095 0.000 2.330 106 I HA 0.156 4.326 4.170 -0.000 0.000 0.289 106 I C -0.206 176.083 176.117 0.286 0.000 1.001 106 I CA -0.310 61.154 61.300 0.274 0.000 1.193 106 I CB 1.652 39.819 38.000 0.279 0.000 1.345 106 I HN 0.548 nan 8.210 nan 0.000 0.461 107 c N 8.021 126.790 118.600 0.283 0.000 2.176 107 c HA 0.382 4.952 4.570 -0.000 0.000 0.329 107 c C -0.147 173.952 174.090 0.015 0.000 1.113 107 c CA -0.626 55.708 56.329 0.009 0.000 1.562 107 c CB -1.036 41.187 42.510 -0.480 0.000 2.040 107 c HN 0.597 nan 8.230 nan 0.000 0.460 108 F N 7.507 127.382 119.950 -0.125 0.000 2.390 108 F HA 0.621 5.148 4.527 -0.000 0.000 0.361 108 F C -0.127 175.515 175.800 -0.262 0.000 1.124 108 F CA -1.166 56.684 58.000 -0.251 0.000 1.149 108 F CB 0.401 39.286 39.000 -0.191 0.000 1.160 108 F HN 0.477 nan 8.300 nan 0.000 0.501 109 I N 5.941 126.046 120.570 -0.776 0.000 2.321 109 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 109 I C -0.553 175.031 176.117 -0.888 0.000 0.998 109 I CA -0.387 60.462 61.300 -0.751 0.000 1.227 109 I CB 1.287 38.889 38.000 -0.663 0.000 1.368 109 I HN 0.468 nan 8.210 nan 0.000 0.466 110 D N 4.464 124.456 120.400 -0.681 0.000 2.531 110 D HA 0.362 5.002 4.640 -0.000 0.000 0.244 110 D C -0.754 175.531 176.300 -0.025 0.000 1.090 110 D CA -0.735 53.002 54.000 -0.438 0.000 0.989 110 D CB 1.466 41.882 40.800 -0.639 0.000 1.433 110 D HN 0.364 nan 8.370 nan 0.000 0.492 111 K N 0.472 120.856 120.400 -0.027 0.000 3.278 111 K HA -0.199 4.121 4.320 -0.000 0.000 0.270 111 K C -0.734 175.879 176.600 0.021 0.000 0.955 111 K CA 0.718 56.973 56.287 -0.054 0.000 0.723 111 K CB -1.772 30.693 32.500 -0.059 0.000 1.382 111 K HN 0.343 nan 8.250 nan 0.000 0.461 112 F N -2.678 117.177 119.950 -0.159 0.000 2.620 112 F HA 0.839 5.366 4.527 -0.000 0.000 0.320 112 F C -0.322 175.485 175.800 0.013 0.000 1.069 112 F CA -1.396 56.508 58.000 -0.159 0.000 0.953 112 F CB 2.288 41.048 39.000 -0.401 0.000 1.322 112 F HN -0.127 nan 8.300 nan 0.000 0.479 113 S N 1.433 117.186 115.700 0.089 0.000 2.578 113 S HA 0.554 5.024 4.470 -0.000 0.000 0.285 113 S C -3.209 171.550 174.600 0.266 0.000 1.126 113 S CA -1.000 57.245 58.200 0.074 0.000 0.878 113 S CB 1.835 65.085 63.200 0.083 0.000 1.091 113 S HN 0.660 nan 8.310 nan 0.000 0.450 114 P HA 0.291 nan 4.420 nan 0.000 0.272 114 P C -2.730 174.443 177.300 -0.212 0.000 1.240 114 P CA -1.409 61.633 63.100 -0.097 0.000 0.791 114 P CB -0.333 31.298 31.700 -0.116 0.000 0.978 115 P HA 0.043 nan 4.420 nan 0.000 0.235 115 P C -0.613 175.924 177.300 -1.271 0.000 1.765 115 P CA 0.201 62.392 63.100 -1.515 0.000 1.034 115 P CB -0.505 29.694 31.700 -2.502 0.000 1.984 116 V N 0.350 120.117 119.914 -0.245 0.000 2.697 116 V HA 0.591 4.711 4.120 -0.000 0.000 0.296 116 V C -0.370 175.920 176.094 0.326 0.000 1.140 116 V CA -1.174 61.180 62.300 0.089 0.000 0.921 116 V CB 1.689 33.547 31.823 0.057 0.000 1.036 116 V HN 0.119 nan 8.190 nan 0.000 0.438 117 V N 0.715 120.829 119.914 0.333 0.000 3.049 117 V HA 0.769 4.889 4.120 -0.000 0.000 0.309 117 V C -0.948 175.114 176.094 -0.053 0.000 1.148 117 V CA -0.760 61.579 62.300 0.065 0.000 0.990 117 V CB 2.467 34.210 31.823 -0.132 0.000 1.039 117 V HN 0.765 nan 8.190 nan 0.000 0.430 118 N N 1.274 119.870 118.700 -0.173 0.000 2.446 118 N HA 0.720 5.460 4.740 -0.000 0.000 0.265 118 N C -0.847 174.506 175.510 -0.261 0.000 0.975 118 N CA -0.167 52.775 53.050 -0.180 0.000 0.928 118 N CB 1.778 40.151 38.487 -0.189 0.000 1.160 118 N HN 0.703 nan 8.380 nan 0.000 0.495 119 V N 1.347 121.081 119.914 -0.300 0.000 2.628 119 V HA 0.653 4.772 4.120 -0.000 0.000 0.306 119 V C 0.105 176.020 176.094 -0.299 0.000 1.045 119 V CA -0.505 61.525 62.300 -0.451 0.000 0.905 119 V CB 2.078 33.363 31.823 -0.896 0.000 0.997 119 V HN 0.547 nan 8.190 nan 0.000 0.436 120 T N 2.649 117.017 114.554 -0.309 0.000 3.109 120 T HA 0.342 4.692 4.350 -0.000 0.000 0.311 120 T C -1.071 173.554 174.700 -0.125 0.000 1.011 120 T CA -0.379 61.636 62.100 -0.142 0.000 1.026 120 T CB 0.810 69.636 68.868 -0.071 0.000 1.047 120 T HN 0.593 nan 8.240 nan 0.000 0.448 121 W N 3.344 124.638 121.300 -0.010 0.000 2.261 121 W HA 0.638 5.298 4.660 -0.000 0.000 0.323 121 W C -0.327 176.208 176.519 0.026 0.000 1.243 121 W CA -0.787 56.566 57.345 0.012 0.000 1.210 121 W CB 0.707 30.184 29.460 0.029 0.000 1.149 121 W HN 0.353 nan 8.180 nan 0.000 0.562 122 L N 4.195 125.645 121.223 0.378 0.000 2.406 122 L HA 0.473 4.813 4.340 -0.000 0.000 0.272 122 L C -0.166 176.782 176.870 0.130 0.000 0.980 122 L CA -1.013 53.940 54.840 0.189 0.000 0.831 122 L CB 1.774 43.905 42.059 0.119 0.000 1.253 122 L HN 0.343 nan 8.230 nan 0.000 0.406 123 R N 4.317 124.800 120.500 -0.028 0.000 2.288 123 R HA 0.312 4.652 4.340 -0.000 0.000 0.326 123 R C -0.474 175.507 176.300 -0.531 0.000 0.959 123 R CA -0.399 55.496 56.100 -0.340 0.000 0.834 123 R CB 0.561 30.767 30.300 -0.157 0.000 1.157 123 R HN 0.740 nan 8.270 nan 0.000 0.470 124 N N 3.489 121.536 118.700 -1.089 0.000 2.696 124 N HA -0.202 4.538 4.740 -0.000 0.000 0.256 124 N C 0.529 175.725 175.510 -0.523 0.000 1.031 124 N CA 1.399 53.617 53.050 -1.387 0.000 0.730 124 N CB -0.942 37.115 38.487 -0.717 0.000 0.894 124 N HN 1.112 nan 8.380 nan 0.000 0.544 125 G N -1.106 107.500 108.800 -0.323 0.000 2.175 125 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.265 125 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.265 125 G C 0.270 175.161 174.900 -0.015 0.000 0.979 125 G CA 1.082 46.180 45.100 -0.003 0.000 0.663 125 G HN 0.564 nan 8.290 nan 0.000 0.533 126 R N 0.316 120.781 120.500 -0.059 0.000 2.562 126 R HA 0.596 4.936 4.340 -0.000 0.000 0.298 126 R C -2.621 173.691 176.300 0.021 0.000 0.961 126 R CA -2.219 53.873 56.100 -0.015 0.000 0.881 126 R CB 1.266 31.549 30.300 -0.028 0.000 1.159 126 R HN -0.013 nan 8.270 nan 0.000 0.450 127 P HA 0.007 nan 4.420 nan 0.000 0.266 127 P C -0.902 176.450 177.300 0.085 0.000 1.215 127 P CA -0.005 63.139 63.100 0.073 0.000 0.763 127 P CB 0.577 32.310 31.700 0.055 0.000 0.806 128 V N 3.678 123.672 119.914 0.134 0.000 2.364 128 V HA 0.202 4.322 4.120 -0.000 0.000 0.272 128 V C 1.373 177.543 176.094 0.128 0.000 1.036 128 V CA 0.030 62.397 62.300 0.112 0.000 0.880 128 V CB 0.762 32.645 31.823 0.100 0.000 0.991 128 V HN 0.634 nan 8.190 nan 0.000 0.460 129 T N -0.046 114.561 114.554 0.088 0.000 3.023 129 T HA 0.268 4.618 4.350 -0.000 0.000 0.253 129 T C 0.370 175.111 174.700 0.068 0.000 1.038 129 T CA -0.175 61.978 62.100 0.088 0.000 0.962 129 T CB 0.347 69.256 68.868 0.069 0.000 1.018 129 T HN 0.517 nan 8.240 nan 0.000 0.521 130 E N 0.922 121.150 120.200 0.047 0.000 2.195 130 E HA 0.538 4.888 4.350 -0.000 0.000 0.271 130 E C 0.853 177.456 176.600 0.004 0.000 0.923 130 E CA -0.236 56.180 56.400 0.027 0.000 0.790 130 E CB 1.400 31.111 29.700 0.018 0.000 1.155 130 E HN 0.319 nan 8.360 nan 0.000 0.402 131 G N 0.987 109.786 108.800 -0.003 0.000 2.153 131 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.252 131 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.252 131 G C 0.297 175.171 174.900 -0.044 0.000 0.994 131 G CA 0.622 45.703 45.100 -0.031 0.000 0.698 131 G HN 0.487 nan 8.290 nan 0.000 0.521 132 V N -1.973 117.950 119.914 0.014 0.000 2.769 132 V HA 1.003 5.123 4.120 -0.000 0.000 0.312 132 V C 0.137 176.314 176.094 0.139 0.000 1.058 132 V CA 0.097 62.446 62.300 0.082 0.000 0.952 132 V CB 1.880 33.822 31.823 0.198 0.000 1.019 132 V HN 1.565 nan 8.190 nan 0.000 0.445 133 S N 1.771 117.600 115.700 0.214 0.000 2.671 133 S HA 0.880 5.350 4.470 -0.000 0.000 0.277 133 S C -1.008 173.699 174.600 0.178 0.000 1.165 133 S CA -0.375 57.933 58.200 0.180 0.000 0.822 133 S CB 2.198 65.486 63.200 0.147 0.000 1.150 133 S HN 1.465 nan 8.310 nan 0.000 0.479 134 E N -0.649 119.583 120.200 0.052 0.000 2.407 134 E HA 0.599 4.949 4.350 -0.000 0.000 0.279 134 E C -1.084 175.490 176.600 -0.043 0.000 1.012 134 E CA -1.097 55.167 56.400 -0.227 0.000 0.800 134 E CB 1.351 30.570 29.700 -0.803 0.000 1.276 134 E HN 0.794 nan 8.360 nan 0.000 0.452 135 T N -1.531 112.995 114.554 -0.047 0.000 2.936 135 T HA 0.624 4.974 4.350 -0.000 0.000 0.282 135 T C 0.794 175.453 174.700 -0.069 0.000 1.003 135 T CA -0.247 61.897 62.100 0.073 0.000 1.005 135 T CB 1.191 70.205 68.868 0.243 0.000 1.097 135 T HN 0.734 nan 8.240 nan 0.000 0.532 136 V N -1.189 118.692 119.914 -0.054 0.000 3.489 136 V HA 0.550 4.670 4.120 -0.000 0.000 0.297 136 V C -0.010 176.059 176.094 -0.041 0.000 1.071 136 V CA -1.212 61.023 62.300 -0.109 0.000 1.074 136 V CB -0.526 31.177 31.823 -0.201 0.000 1.188 136 V HN 0.741 nan 8.190 nan 0.000 0.458 137 F N 1.711 121.754 119.950 0.155 0.000 2.506 137 F HA 0.521 5.047 4.527 -0.000 0.000 0.371 137 F C 0.364 176.333 175.800 0.281 0.000 1.078 137 F CA 0.013 58.150 58.000 0.228 0.000 1.195 137 F CB -0.110 38.980 39.000 0.151 0.000 1.099 137 F HN 0.272 nan 8.300 nan 0.000 0.548 138 L N 6.007 127.457 121.223 0.379 0.000 2.334 138 L HA 0.546 4.886 4.340 -0.000 0.000 0.275 138 L C -2.142 174.851 176.870 0.204 0.000 1.036 138 L CA -2.241 52.764 54.840 0.276 0.000 0.807 138 L CB 1.299 43.513 42.059 0.259 0.000 1.231 138 L HN 0.349 nan 8.230 nan 0.000 0.438 139 P HA 0.342 nan 4.420 nan 0.000 0.276 139 P C -1.116 176.132 177.300 -0.086 0.000 1.252 139 P CA -0.489 62.551 63.100 -0.100 0.000 0.802 139 P CB 1.291 32.925 31.700 -0.109 0.000 1.035 140 R N -0.171 120.224 120.500 -0.174 0.000 2.930 140 R HA 0.283 4.623 4.340 -0.000 0.000 0.257 140 R C 0.890 177.118 176.300 -0.120 0.000 1.107 140 R CA -0.724 55.309 56.100 -0.112 0.000 0.999 140 R CB 0.361 30.577 30.300 -0.140 0.000 1.209 140 R HN 0.262 nan 8.270 nan 0.000 0.486 141 D N 0.840 121.193 120.400 -0.079 0.000 2.144 141 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 141 D C 0.570 176.826 176.300 -0.072 0.000 0.984 141 D CA 1.644 55.602 54.000 -0.070 0.000 0.834 141 D CB -0.183 40.590 40.800 -0.045 0.000 0.955 141 D HN 0.508 nan 8.370 nan 0.000 0.465 142 D N -0.769 119.588 120.400 -0.071 0.000 2.182 142 D HA -0.047 4.593 4.640 -0.000 0.000 0.284 142 D C 1.288 177.551 176.300 -0.061 0.000 1.152 142 D CA 0.395 54.389 54.000 -0.009 0.000 1.032 142 D CB -0.682 40.162 40.800 0.073 0.000 1.140 142 D HN 0.399 nan 8.370 nan 0.000 0.505 143 H N -2.391 116.559 119.070 -0.200 0.000 2.586 143 H HA 0.436 4.992 4.556 0.000 0.000 0.273 143 H C 0.336 175.426 175.328 -0.397 0.000 0.997 143 H CA -0.624 55.272 56.048 -0.254 0.000 1.177 143 H CB -0.117 29.556 29.762 -0.147 0.000 1.471 143 H HN 0.023 nan 8.280 nan 0.000 0.538 144 L N 0.383 121.174 121.223 -0.720 0.000 2.376 144 L HA 0.398 4.738 4.340 -0.000 0.000 0.267 144 L C -0.725 175.685 176.870 -0.766 0.000 1.035 144 L CA -1.215 53.221 54.840 -0.675 0.000 0.800 144 L CB 0.918 42.643 42.059 -0.556 0.000 1.290 144 L HN 0.071 nan 8.230 nan 0.000 0.462 145 F N -0.488 119.108 119.950 -0.590 0.000 2.575 145 F HA 0.685 5.212 4.527 -0.000 0.000 0.330 145 F C 0.051 175.559 175.800 -0.487 0.000 1.056 145 F CA -0.784 56.884 58.000 -0.553 0.000 0.964 145 F CB 1.525 40.120 39.000 -0.675 0.000 1.258 145 F HN 0.351 nan 8.300 nan 0.000 0.484 146 R N 0.902 121.437 120.500 0.058 0.000 2.837 146 R HA 0.827 5.166 4.340 -0.000 0.000 0.271 146 R C -1.762 174.622 176.300 0.139 0.000 0.993 146 R CA -1.165 54.983 56.100 0.080 0.000 0.931 146 R CB 2.751 33.078 30.300 0.047 0.000 1.206 146 R HN 0.692 nan 8.270 nan 0.000 0.474 147 K N 1.864 122.230 120.400 -0.056 0.000 2.557 147 K HA 0.371 4.691 4.320 -0.000 0.000 0.261 147 K C -1.867 174.646 176.600 -0.146 0.000 0.932 147 K CA -0.648 55.608 56.287 -0.052 0.000 0.829 147 K CB 1.799 34.243 32.500 -0.094 0.000 1.358 147 K HN 0.473 nan 8.250 nan 0.000 0.430 148 F N 2.072 122.050 119.950 0.046 0.000 2.469 148 F HA 0.397 4.924 4.527 -0.000 0.000 0.332 148 F C -0.106 175.479 175.800 -0.359 0.000 1.103 148 F CA -0.504 57.417 58.000 -0.131 0.000 0.979 148 F CB 1.476 40.323 39.000 -0.256 0.000 1.137 148 F HN 0.470 nan 8.300 nan 0.000 0.463 149 H N 1.664 120.562 119.070 -0.286 0.000 2.589 149 H HA 0.495 5.051 4.556 -0.000 0.000 0.351 149 H C -1.437 173.919 175.328 0.048 0.000 1.074 149 H CA -0.864 55.106 56.048 -0.130 0.000 1.203 149 H CB 1.269 30.927 29.762 -0.173 0.000 1.558 149 H HN 0.428 nan 8.280 nan 0.000 0.522 150 Y N 2.126 122.744 120.300 0.531 0.000 2.446 150 Y HA 0.448 4.998 4.550 -0.000 0.000 0.345 150 Y C -0.897 174.994 175.900 -0.015 0.000 0.984 150 Y CA -1.152 57.128 58.100 0.300 0.000 1.058 150 Y CB 1.691 40.212 38.460 0.102 0.000 1.220 150 Y HN 0.387 nan 8.280 nan 0.000 0.455 151 L N 2.396 123.383 121.223 -0.394 0.000 2.376 151 L HA 0.571 4.911 4.340 -0.000 0.000 0.275 151 L C -0.562 176.047 176.870 -0.436 0.000 0.987 151 L CA -0.373 53.962 54.840 -0.842 0.000 0.828 151 L CB 1.725 42.597 42.059 -1.977 0.000 1.249 151 L HN 0.628 nan 8.230 nan 0.000 0.409 152 T N 6.428 120.842 114.554 -0.234 0.000 2.779 152 T HA 0.512 4.862 4.350 -0.000 0.000 0.296 152 T C -0.579 174.098 174.700 -0.039 0.000 0.938 152 T CA 0.367 62.406 62.100 -0.102 0.000 1.119 152 T CB -0.282 68.533 68.868 -0.088 0.000 0.891 152 T HN 0.428 nan 8.240 nan 0.000 0.526 153 F N 2.700 122.470 119.950 -0.300 0.000 2.599 153 F HA 0.780 5.306 4.527 -0.000 0.000 0.311 153 F C -1.772 173.941 175.800 -0.144 0.000 1.076 153 F CA -2.282 55.567 58.000 -0.251 0.000 0.937 153 F CB 0.902 39.607 39.000 -0.492 0.000 1.282 153 F HN 0.279 nan 8.300 nan 0.000 0.460 154 L N 4.729 125.852 121.223 -0.166 0.000 2.262 154 L HA 0.643 4.983 4.340 -0.000 0.000 0.288 154 L C -2.555 174.200 176.870 -0.193 0.000 1.035 154 L CA -2.235 52.453 54.840 -0.253 0.000 0.820 154 L CB 0.839 42.837 42.059 -0.102 0.000 1.204 154 L HN 0.442 nan 8.230 nan 0.000 0.424 155 P HA 0.160 nan 4.420 nan 0.000 0.264 155 P C -1.018 176.200 177.300 -0.136 0.000 1.193 155 P CA 0.192 63.167 63.100 -0.207 0.000 0.763 155 P CB 0.826 32.291 31.700 -0.391 0.000 0.810 156 S N 1.180 116.884 115.700 0.007 0.000 2.596 156 S HA 0.459 4.929 4.470 -0.000 0.000 0.270 156 S C 0.675 175.351 174.600 0.127 0.000 1.155 156 S CA -0.264 57.947 58.200 0.018 0.000 0.827 156 S CB 0.752 64.002 63.200 0.085 0.000 1.130 156 S HN 0.409 nan 8.310 nan 0.000 0.467 157 T N -0.621 114.024 114.554 0.151 0.000 3.107 157 T HA 0.259 4.609 4.350 -0.000 0.000 0.249 157 T C 0.104 174.921 174.700 0.195 0.000 1.096 157 T CA 0.284 62.543 62.100 0.266 0.000 1.012 157 T CB -0.261 68.760 68.868 0.254 0.000 0.977 157 T HN 0.452 nan 8.240 nan 0.000 0.527 158 D N 1.795 122.285 120.400 0.149 0.000 2.342 158 D HA 0.190 4.830 4.640 -0.000 0.000 0.221 158 D C -0.421 175.945 176.300 0.109 0.000 1.101 158 D CA -0.016 54.056 54.000 0.120 0.000 0.837 158 D CB 0.251 41.098 40.800 0.079 0.000 0.938 158 D HN 0.442 nan 8.370 nan 0.000 0.508 159 D N 0.299 120.779 120.400 0.132 0.000 2.619 159 D HA 0.278 4.918 4.640 -0.000 0.000 0.241 159 D C -0.277 176.064 176.300 0.068 0.000 1.087 159 D CA -0.597 53.385 54.000 -0.030 0.000 0.851 159 D CB 1.679 42.413 40.800 -0.110 0.000 1.474 159 D HN -0.045 nan 8.370 nan 0.000 0.478 160 F N -0.221 119.615 119.950 -0.192 0.000 2.532 160 F HA 0.713 5.240 4.527 -0.000 0.000 0.321 160 F C -1.301 174.382 175.800 -0.195 0.000 1.089 160 F CA -1.014 56.959 58.000 -0.045 0.000 0.926 160 F CB 0.926 39.929 39.000 0.005 0.000 1.168 160 F HN 0.137 nan 8.300 nan 0.000 0.459 161 Y N 0.228 120.741 120.300 0.356 0.000 2.598 161 Y HA 0.645 5.195 4.550 -0.000 0.000 0.340 161 Y C -0.674 175.422 175.900 0.327 0.000 1.038 161 Y CA -0.913 57.329 58.100 0.235 0.000 1.100 161 Y CB 1.797 40.347 38.460 0.150 0.000 1.281 161 Y HN 0.563 nan 8.280 nan 0.000 0.488 162 D N -0.047 120.633 120.400 0.467 0.000 2.753 162 D HA 0.242 4.882 4.640 -0.000 0.000 0.224 162 D C -1.674 174.760 176.300 0.225 0.000 1.213 162 D CA -0.336 53.854 54.000 0.316 0.000 0.833 162 D CB 2.522 43.453 40.800 0.218 0.000 1.607 162 D HN 0.542 nan 8.370 nan 0.000 0.463 163 c N 2.003 120.593 118.600 -0.017 0.000 2.293 163 c HA 0.442 5.012 4.570 -0.000 0.000 0.323 163 c C -0.118 173.805 174.090 -0.279 0.000 1.240 163 c CA -0.433 55.661 56.329 -0.391 0.000 1.497 163 c CB -0.359 41.787 42.510 -0.607 0.000 2.171 163 c HN 0.578 nan 8.230 nan 0.000 0.465 164 E N 4.232 124.269 120.200 -0.271 0.000 2.134 164 E HA 0.605 4.955 4.350 -0.000 0.000 0.278 164 E C -1.178 175.247 176.600 -0.293 0.000 0.959 164 E CA -0.311 55.962 56.400 -0.212 0.000 0.783 164 E CB 1.112 30.734 29.700 -0.130 0.000 1.095 164 E HN 0.607 nan 8.360 nan 0.000 0.399 165 V N 4.575 124.319 119.914 -0.284 0.000 2.409 165 V HA 0.284 4.404 4.120 -0.000 0.000 0.291 165 V C -0.465 175.474 176.094 -0.258 0.000 1.020 165 V CA -0.870 61.233 62.300 -0.330 0.000 0.848 165 V CB 1.675 33.261 31.823 -0.396 0.000 0.990 165 V HN 0.719 nan 8.190 nan 0.000 0.430 166 D N 2.294 122.542 120.400 -0.253 0.000 2.252 166 D HA 0.624 5.264 4.640 -0.000 0.000 0.245 166 D C -1.072 175.096 176.300 -0.219 0.000 1.009 166 D CA -0.131 53.730 54.000 -0.232 0.000 0.870 166 D CB 1.642 42.288 40.800 -0.257 0.000 1.251 166 D HN 0.748 nan 8.370 nan 0.000 0.460 167 H N 1.041 119.899 119.070 -0.354 0.000 3.112 167 H HA 0.192 4.748 4.556 -0.000 0.000 0.347 167 H C -0.273 174.892 175.328 -0.272 0.000 1.188 167 H CA -0.767 55.074 56.048 -0.345 0.000 1.240 167 H CB 0.499 30.122 29.762 -0.231 0.000 1.920 167 H HN 0.477 nan 8.280 nan 0.000 0.535 168 W N 2.313 123.258 121.300 -0.593 0.000 2.480 168 W HA 0.009 4.669 4.660 0.000 0.000 0.257 168 W C 1.816 178.205 176.519 -0.216 0.000 1.235 168 W CA 0.861 57.988 57.345 -0.363 0.000 1.218 168 W CB 0.325 29.567 29.460 -0.364 0.000 1.131 168 W HN 0.743 nan 8.180 nan 0.000 0.606 169 G N -0.564 108.276 108.800 0.065 0.000 3.126 169 G HA2 0.224 4.184 3.960 -0.000 0.000 0.224 169 G HA3 0.224 4.184 3.960 -0.000 0.000 0.224 169 G C 0.115 175.107 174.900 0.153 0.000 1.142 169 G CA -0.354 44.880 45.100 0.224 0.000 0.759 169 G HN -0.008 nan 8.290 nan 0.000 0.550 170 L N 0.478 121.760 121.223 0.099 0.000 2.309 170 L HA 0.355 4.695 4.340 -0.000 0.000 0.282 170 L C 1.152 178.026 176.870 0.008 0.000 1.036 170 L CA -0.623 54.235 54.840 0.030 0.000 0.806 170 L CB 1.993 44.043 42.059 -0.015 0.000 1.220 170 L HN 0.095 nan 8.230 nan 0.000 0.429 171 E N 1.723 121.925 120.200 0.004 0.000 2.153 171 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 171 E C -0.246 176.345 176.600 -0.015 0.000 0.988 171 E CA 1.030 57.432 56.400 0.003 0.000 0.811 171 E CB 0.275 29.976 29.700 0.002 0.000 0.746 171 E HN 0.666 nan 8.360 nan 0.000 0.466 172 E N -0.367 119.813 120.200 -0.032 0.000 2.407 172 E HA 0.359 4.709 4.350 -0.000 0.000 0.279 172 E C -2.969 173.590 176.600 -0.069 0.000 1.012 172 E CA -2.364 54.007 56.400 -0.049 0.000 0.800 172 E CB 0.978 30.657 29.700 -0.036 0.000 1.276 172 E HN -0.275 nan 8.360 nan 0.000 0.452 173 P HA -0.075 nan 4.420 nan 0.000 0.263 173 P C -0.908 176.334 177.300 -0.096 0.000 1.168 173 P CA -0.169 62.865 63.100 -0.109 0.000 0.759 173 P CB 0.224 31.861 31.700 -0.106 0.000 0.782 174 L N 4.109 125.260 121.223 -0.120 0.000 2.312 174 L HA 0.451 4.791 4.340 -0.000 0.000 0.281 174 L C 0.066 176.869 176.870 -0.113 0.000 1.070 174 L CA -0.257 54.517 54.840 -0.110 0.000 0.805 174 L CB 0.516 42.494 42.059 -0.135 0.000 1.174 174 L HN 0.276 nan 8.230 nan 0.000 0.434 175 R N 4.081 124.537 120.500 -0.074 0.000 2.451 175 R HA 0.440 4.780 4.340 -0.000 0.000 0.307 175 R C -1.188 175.098 176.300 -0.023 0.000 0.965 175 R CA -0.746 55.322 56.100 -0.053 0.000 0.865 175 R CB 0.878 31.166 30.300 -0.020 0.000 1.174 175 R HN 0.444 nan 8.270 nan 0.000 0.455 176 K N 2.476 122.862 120.400 -0.023 0.000 2.265 176 K HA 0.236 4.556 4.320 -0.000 0.000 0.267 176 K C -0.340 176.327 176.600 0.112 0.000 0.994 176 K CA -0.414 55.890 56.287 0.027 0.000 0.860 176 K CB 2.052 34.552 32.500 -0.000 0.000 1.099 176 K HN 0.536 nan 8.250 nan 0.000 0.448 177 T N 1.688 116.330 114.554 0.147 0.000 2.902 177 T HA 0.573 4.923 4.350 -0.000 0.000 0.280 177 T C -1.355 173.546 174.700 0.335 0.000 0.992 177 T CA -0.378 61.863 62.100 0.235 0.000 1.015 177 T CB 0.505 69.470 68.868 0.161 0.000 1.044 177 T HN 0.582 nan 8.240 nan 0.000 0.520 178 W N 3.213 124.629 121.300 0.193 0.000 3.624 178 W HA 0.474 5.134 4.660 -0.000 0.000 0.312 178 W C -1.698 174.976 176.519 0.258 0.000 1.203 178 W CA -0.553 56.902 57.345 0.184 0.000 1.225 178 W CB 0.924 30.475 29.460 0.153 0.000 1.321 178 W HN 0.834 nan 8.180 nan 0.000 0.506 179 E N 4.986 124.943 120.200 -0.405 0.000 2.366 179 E HA 0.397 4.747 4.350 -0.000 0.000 0.278 179 E C -1.677 174.475 176.600 -0.746 0.000 0.923 179 E CA -1.128 55.120 56.400 -0.255 0.000 0.761 179 E CB 2.079 31.812 29.700 0.054 0.000 1.231 179 E HN 0.275 nan 8.360 nan 0.000 0.443 180 F N 1.863 121.544 119.950 -0.449 0.000 2.572 180 F HA 0.365 4.892 4.527 -0.000 0.000 0.370 180 F C -0.019 175.684 175.800 -0.161 0.000 1.103 180 F CA 0.836 58.678 58.000 -0.264 0.000 1.286 180 F CB 0.541 39.628 39.000 0.145 0.000 1.105 180 F HN 0.701 nan 8.300 nan 0.000 0.583 181 E N 3.941 123.480 120.200 -1.102 0.000 2.216 181 E HA 0.565 4.915 4.350 -0.000 0.000 0.260 181 E C -0.070 175.824 176.600 -1.177 0.000 0.880 181 E CA -0.314 55.600 56.400 -0.810 0.000 0.765 181 E CB 0.427 29.846 29.700 -0.468 0.000 1.174 181 E HN 1.051 nan 8.360 nan 0.000 0.417 182 E N 0.000 119.701 120.200 -0.832 0.000 2.725 182 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 182 E CA 0.000 56.167 56.400 -0.389 0.000 0.976 182 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440