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 1iak_1_A DATA FIRST_RESID 1 DATA SEQUENCE IEADHVGSGI TVYQSPGDIG QYTFEFDGDE LFYVDLDKKE TVWMLPEFAQ DATA SEQUENCE LRRFEPQGGL QNIATGKHNL EILTKRSNST PATNEAPQAT VFPKSPVLLG DATA SEQUENCE QPNTLIcFVD NIFPPVINIT WLRNSKSVTD GVYETSFFVN RDYSFHKLSY DATA SEQUENCE LTFIPSDDDI YDcKVEHWGL EEPVLKHWEP E 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 0.000 176.100 176.117 -0.028 0.000 1.063 1 I CA 0.000 61.288 61.300 -0.021 0.000 1.566 1 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 2 E N 4.238 124.422 120.200 -0.027 0.000 2.250 2 E HA 0.888 5.238 4.350 -0.000 0.000 0.269 2 E C -0.277 176.302 176.600 -0.035 0.000 1.018 2 E CA -0.709 55.670 56.400 -0.035 0.000 0.873 2 E CB 2.592 32.272 29.700 -0.033 0.000 1.134 2 E HN 0.649 nan 8.360 nan 0.000 0.403 3 A N 1.206 123.996 122.820 -0.050 0.000 2.490 3 A HA 0.208 4.528 4.320 -0.000 0.000 0.292 3 A C -0.883 176.641 177.584 -0.100 0.000 1.047 3 A CA -0.672 51.334 52.037 -0.050 0.000 0.632 3 A CB 0.546 19.527 19.000 -0.032 0.000 1.323 3 A HN 0.554 nan 8.150 nan 0.000 0.448 4 D N 0.262 120.587 120.400 -0.124 0.000 2.183 4 D HA 0.151 4.791 4.640 -0.000 0.000 0.205 4 D C 0.284 176.240 176.300 -0.574 0.000 0.962 4 D CA 1.626 55.440 54.000 -0.310 0.000 0.849 4 D CB 0.022 40.659 40.800 -0.271 0.000 0.978 4 D HN 0.537 nan 8.370 nan 0.000 0.488 5 H N -1.377 117.666 119.070 -0.045 0.000 2.985 5 H HA 0.591 5.147 4.556 -0.000 0.000 0.360 5 H C -0.947 174.255 175.328 -0.210 0.000 1.221 5 H CA -0.727 55.227 56.048 -0.157 0.000 1.121 5 H CB 2.281 32.031 29.762 -0.020 0.000 1.854 5 H HN -0.343 nan 8.280 nan 0.000 0.551 6 V N 0.684 120.425 119.914 -0.289 0.000 2.653 6 V HA 0.430 4.549 4.120 -0.000 0.000 0.298 6 V C 0.097 176.005 176.094 -0.310 0.000 1.097 6 V CA -0.887 61.285 62.300 -0.214 0.000 0.908 6 V CB 1.847 33.578 31.823 -0.153 0.000 1.024 6 V HN 0.958 nan 8.190 nan 0.000 0.435 7 G N 2.273 111.026 108.800 -0.079 0.000 2.416 7 G HA2 0.677 4.636 3.960 -0.000 0.000 0.324 7 G HA3 0.677 4.636 3.960 -0.000 0.000 0.324 7 G C -0.507 174.352 174.900 -0.069 0.000 1.194 7 G CA -0.279 44.855 45.100 0.056 0.000 0.922 7 G HN 0.605 nan 8.290 nan 0.000 0.467 8 S N -0.090 115.524 115.700 -0.145 0.000 2.759 8 S HA 0.641 5.111 4.470 -0.000 0.000 0.310 8 S C 1.210 175.502 174.600 -0.513 0.000 1.123 8 S CA 0.229 58.291 58.200 -0.230 0.000 0.959 8 S CB 1.478 64.586 63.200 -0.153 0.000 1.172 8 S HN 1.598 nan 8.310 nan 0.000 0.539 9 G N 1.193 109.579 108.800 -0.689 0.000 2.425 9 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.298 9 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.298 9 G C 0.048 174.739 174.900 -0.349 0.000 0.837 9 G CA 0.464 45.344 45.100 -0.368 0.000 0.961 9 G HN 0.573 nan 8.290 nan 0.000 0.496 10 I N 0.604 120.949 120.570 -0.375 0.000 2.668 10 I HA 0.100 4.270 4.170 -0.000 0.000 0.285 10 I C 0.518 176.573 176.117 -0.104 0.000 1.168 10 I CA 0.714 61.918 61.300 -0.161 0.000 1.424 10 I CB 0.563 38.497 38.000 -0.109 0.000 1.377 10 I HN -0.002 nan 8.210 nan 0.000 0.560 11 T N 6.168 120.770 114.554 0.079 0.000 2.847 11 T HA 0.485 4.835 4.350 -0.000 0.000 0.291 11 T C -0.390 174.433 174.700 0.205 0.000 0.998 11 T CA -0.475 61.757 62.100 0.219 0.000 0.967 11 T CB 1.500 70.555 68.868 0.312 0.000 0.954 11 T HN 0.177 nan 8.240 nan 0.000 0.441 12 V N 4.065 124.106 119.914 0.211 0.000 2.540 12 V HA 0.586 4.706 4.120 -0.000 0.000 0.302 12 V C -1.286 174.923 176.094 0.191 0.000 1.035 12 V CA -0.892 61.522 62.300 0.190 0.000 0.873 12 V CB 1.721 33.633 31.823 0.147 0.000 0.992 12 V HN 0.853 nan 8.190 nan 0.000 0.428 13 Y N 3.100 123.432 120.300 0.052 0.000 2.512 13 Y HA 0.651 5.201 4.550 -0.000 0.000 0.348 13 Y C -0.302 175.600 175.900 0.003 0.000 0.990 13 Y CA -0.389 57.727 58.100 0.028 0.000 1.033 13 Y CB 2.164 40.654 38.460 0.050 0.000 1.259 13 Y HN 0.646 nan 8.280 nan 0.000 0.461 14 Q N 2.935 122.523 119.800 -0.355 0.000 2.345 14 Q HA 0.669 5.009 4.340 -0.000 0.000 0.275 14 Q C -1.849 174.041 176.000 -0.183 0.000 1.063 14 Q CA -0.589 55.102 55.803 -0.186 0.000 0.819 14 Q CB 2.257 30.853 28.738 -0.236 0.000 1.356 14 Q HN 0.719 nan 8.270 nan 0.000 0.418 15 S N 2.397 118.082 115.700 -0.025 0.000 2.549 15 S HA 0.685 5.155 4.470 -0.000 0.000 0.280 15 S C -2.401 172.191 174.600 -0.013 0.000 1.109 15 S CA -0.850 57.353 58.200 0.004 0.000 0.905 15 S CB 1.543 64.794 63.200 0.086 0.000 1.081 15 S HN 0.678 nan 8.310 nan 0.000 0.477 16 P HA 0.534 nan 4.420 nan 0.000 0.279 16 P C 0.645 177.929 177.300 -0.026 0.000 1.282 16 P CA 0.038 63.127 63.100 -0.018 0.000 0.788 16 P CB 0.260 31.939 31.700 -0.035 0.000 1.139 17 G N -0.697 108.092 108.800 -0.018 0.000 2.232 17 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.226 17 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.226 17 G C -0.060 174.805 174.900 -0.058 0.000 0.996 17 G CA 0.263 45.346 45.100 -0.027 0.000 0.626 17 G HN 0.616 nan 8.290 nan 0.000 0.509 18 D N -0.252 120.096 120.400 -0.087 0.000 2.737 18 D HA -0.146 4.494 4.640 -0.000 0.000 0.238 18 D C 0.357 176.448 176.300 -0.348 0.000 1.157 18 D CA 1.386 55.305 54.000 -0.134 0.000 0.694 18 D CB -1.153 39.708 40.800 0.101 0.000 1.021 18 D HN 0.819 nan 8.370 nan 0.000 0.420 19 I N 0.446 120.686 120.570 -0.550 0.000 2.304 19 I HA 0.546 4.716 4.170 -0.000 0.000 0.291 19 I C 1.312 177.070 176.117 -0.599 0.000 1.018 19 I CA -0.288 60.757 61.300 -0.425 0.000 1.260 19 I CB 1.661 39.479 38.000 -0.304 0.000 1.390 19 I HN 0.173 nan 8.210 nan 0.000 0.475 20 G N 4.967 113.584 108.800 -0.305 0.000 2.612 20 G HA2 0.622 4.582 3.960 -0.000 0.000 0.298 20 G HA3 0.622 4.582 3.960 -0.000 0.000 0.298 20 G C -1.755 173.164 174.900 0.032 0.000 1.336 20 G CA -0.424 44.623 45.100 -0.088 0.000 0.953 20 G HN 0.518 nan 8.290 nan 0.000 0.482 21 Q N -0.084 119.776 119.800 0.099 0.000 2.315 21 Q HA 0.508 4.848 4.340 -0.000 0.000 0.273 21 Q C -2.328 173.810 176.000 0.230 0.000 1.053 21 Q CA -0.900 54.980 55.803 0.128 0.000 0.817 21 Q CB 2.823 31.589 28.738 0.046 0.000 1.326 21 Q HN 0.606 nan 8.270 nan 0.000 0.423 22 Y N 2.698 123.077 120.300 0.132 0.000 2.329 22 Y HA 0.529 5.078 4.550 -0.000 0.000 0.328 22 Y C -1.173 174.789 175.900 0.103 0.000 0.992 22 Y CA -0.097 58.086 58.100 0.138 0.000 1.151 22 Y CB 1.616 40.180 38.460 0.174 0.000 1.150 22 Y HN 0.679 nan 8.280 nan 0.000 0.450 23 T N 1.831 116.157 114.554 -0.379 0.000 2.865 23 T HA 0.641 4.990 4.350 -0.000 0.000 0.294 23 T C -1.529 172.875 174.700 -0.494 0.000 1.119 23 T CA -0.739 61.129 62.100 -0.387 0.000 1.007 23 T CB 1.831 70.561 68.868 -0.230 0.000 1.225 23 T HN 0.269 nan 8.240 nan 0.000 0.515 24 F N 0.660 119.999 119.950 -1.017 0.000 2.493 24 F HA 0.600 5.127 4.527 -0.000 0.000 0.329 24 F C 0.258 175.798 175.800 -0.434 0.000 1.126 24 F CA -1.156 56.343 58.000 -0.835 0.000 0.937 24 F CB 2.054 40.273 39.000 -1.302 0.000 1.146 24 F HN 0.688 nan 8.300 nan 0.000 0.442 25 E N 3.175 123.317 120.200 -0.096 0.000 2.238 25 E HA 0.430 4.780 4.350 -0.000 0.000 0.267 25 E C -1.753 174.948 176.600 0.167 0.000 0.887 25 E CA -0.849 55.594 56.400 0.071 0.000 0.769 25 E CB 2.889 32.638 29.700 0.080 0.000 1.187 25 E HN 0.387 nan 8.360 nan 0.000 0.416 26 F N 2.489 122.514 119.950 0.125 0.000 2.536 26 F HA 0.222 4.749 4.527 -0.000 0.000 0.322 26 F C -0.608 175.287 175.800 0.158 0.000 1.144 26 F CA -0.696 57.382 58.000 0.130 0.000 0.924 26 F CB 1.051 40.151 39.000 0.166 0.000 1.181 26 F HN 0.418 nan 8.300 nan 0.000 0.438 27 D N 4.422 124.502 120.400 -0.533 0.000 2.751 27 D HA -0.172 4.468 4.640 -0.000 0.000 0.233 27 D C 1.184 177.464 176.300 -0.034 0.000 1.149 27 D CA 1.943 55.772 54.000 -0.286 0.000 0.682 27 D CB -1.115 39.572 40.800 -0.188 0.000 1.068 27 D HN 1.260 nan 8.370 nan 0.000 0.429 28 G N -1.090 107.724 108.800 0.022 0.000 2.176 28 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.253 28 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.253 28 G C -0.075 174.951 174.900 0.210 0.000 0.979 28 G CA 0.370 45.531 45.100 0.102 0.000 0.641 28 G HN 0.473 nan 8.290 nan 0.000 0.530 29 D N 0.223 120.790 120.400 0.277 0.000 2.228 29 D HA 0.438 5.077 4.640 -0.000 0.000 0.247 29 D C 0.100 176.684 176.300 0.474 0.000 0.995 29 D CA -0.466 53.774 54.000 0.401 0.000 0.903 29 D CB 1.389 42.373 40.800 0.307 0.000 1.205 29 D HN 0.359 nan 8.370 nan 0.000 0.459 30 E N 1.681 122.203 120.200 0.538 0.000 2.129 30 E HA 0.090 4.439 4.350 -0.000 0.000 0.283 30 E C 0.678 177.417 176.600 0.231 0.000 1.080 30 E CA -0.235 56.324 56.400 0.265 0.000 0.867 30 E CB 0.438 30.210 29.700 0.119 0.000 1.056 30 E HN 0.382 nan 8.360 nan 0.000 0.404 31 L N 5.097 126.421 121.223 0.168 0.000 2.044 31 L HA 0.047 4.387 4.340 -0.000 0.000 0.205 31 L C 0.413 177.399 176.870 0.194 0.000 1.075 31 L CA 0.873 55.886 54.840 0.289 0.000 0.747 31 L CB -0.124 42.117 42.059 0.304 0.000 0.903 31 L HN 0.593 nan 8.230 nan 0.000 0.435 32 F N -2.947 116.922 119.950 -0.135 0.000 2.978 32 F HA 0.472 4.999 4.527 -0.000 0.000 0.324 32 F C -1.286 174.383 175.800 -0.218 0.000 1.157 32 F CA -2.013 55.770 58.000 -0.362 0.000 0.879 32 F CB 0.776 39.142 39.000 -1.056 0.000 1.364 32 F HN -0.067 nan 8.300 nan 0.000 0.465 33 Y N -0.692 119.689 120.300 0.135 0.000 2.562 33 Y HA 0.836 5.386 4.550 -0.000 0.000 0.345 33 Y C -2.004 174.019 175.900 0.205 0.000 1.045 33 Y CA -2.014 56.146 58.100 0.101 0.000 1.028 33 Y CB 1.366 39.831 38.460 0.009 0.000 1.297 33 Y HN 0.581 nan 8.280 nan 0.000 0.463 34 V N 2.742 122.870 119.914 0.357 0.000 2.370 34 V HA 0.169 4.289 4.120 -0.000 0.000 0.279 34 V C -0.419 175.848 176.094 0.288 0.000 1.029 34 V CA -0.611 61.812 62.300 0.204 0.000 0.870 34 V CB 1.188 33.175 31.823 0.273 0.000 0.984 34 V HN 0.835 nan 8.190 nan 0.000 0.451 35 D N 4.421 124.922 120.400 0.169 0.000 2.342 35 D HA 0.132 4.772 4.640 -0.000 0.000 0.260 35 D C 1.106 177.498 176.300 0.152 0.000 1.278 35 D CA 0.085 54.233 54.000 0.247 0.000 0.910 35 D CB 1.087 41.997 40.800 0.182 0.000 1.079 35 D HN 0.477 nan 8.370 nan 0.000 0.496 36 L N 2.825 124.144 121.223 0.159 0.000 2.131 36 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 36 L C 1.599 178.520 176.870 0.084 0.000 1.092 36 L CA 0.786 55.696 54.840 0.116 0.000 0.759 36 L CB -0.149 41.986 42.059 0.127 0.000 0.903 36 L HN 0.321 nan 8.230 nan 0.000 0.435 37 D N 0.364 120.814 120.400 0.083 0.000 2.144 37 D HA -0.092 4.548 4.640 -0.000 0.000 0.207 37 D C 2.096 178.428 176.300 0.053 0.000 0.970 37 D CA 1.093 55.130 54.000 0.062 0.000 0.853 37 D CB 0.009 40.843 40.800 0.058 0.000 1.007 37 D HN 0.256 nan 8.370 nan 0.000 0.469 38 K N 0.434 120.871 120.400 0.060 0.000 2.366 38 K HA 0.035 4.355 4.320 -0.000 0.000 0.198 38 K C -0.037 176.583 176.600 0.032 0.000 1.044 38 K CA 0.128 56.442 56.287 0.045 0.000 0.973 38 K CB 0.263 32.794 32.500 0.051 0.000 0.767 38 K HN -0.010 nan 8.250 nan 0.000 0.475 39 K N 1.547 121.970 120.400 0.038 0.000 3.585 39 K HA -0.190 4.130 4.320 -0.000 0.000 0.275 39 K C -1.236 175.365 176.600 0.002 0.000 1.026 39 K CA 0.636 56.936 56.287 0.021 0.000 0.800 39 K CB -1.294 31.212 32.500 0.010 0.000 1.401 39 K HN 0.314 nan 8.250 nan 0.000 0.453 40 E N -0.599 119.599 120.200 -0.004 0.000 2.408 40 E HA 0.294 4.644 4.350 -0.000 0.000 0.275 40 E C -0.912 175.626 176.600 -0.105 0.000 0.935 40 E CA -1.018 55.358 56.400 -0.040 0.000 0.775 40 E CB 1.946 31.630 29.700 -0.027 0.000 1.277 40 E HN 0.061 nan 8.360 nan 0.000 0.455 41 T N 1.278 115.730 114.554 -0.170 0.000 2.733 41 T HA 0.279 4.629 4.350 -0.000 0.000 0.294 41 T C -0.455 173.997 174.700 -0.413 0.000 0.956 41 T CA -0.458 61.397 62.100 -0.408 0.000 0.987 41 T CB 0.470 68.983 68.868 -0.592 0.000 0.920 41 T HN 0.084 nan 8.240 nan 0.000 0.470 42 V N 4.736 124.316 119.914 -0.557 0.000 2.311 42 V HA 0.294 4.414 4.120 -0.000 0.000 0.275 42 V C -0.556 175.363 176.094 -0.292 0.000 1.022 42 V CA -1.128 60.905 62.300 -0.444 0.000 0.830 42 V CB 0.179 31.550 31.823 -0.754 0.000 1.012 42 V HN 0.834 nan 8.190 nan 0.000 0.452 43 W N 4.419 125.692 121.300 -0.045 0.000 2.287 43 W HA 0.381 5.041 4.660 -0.000 0.000 0.313 43 W C 1.389 177.940 176.519 0.054 0.000 1.267 43 W CA -0.456 56.934 57.345 0.075 0.000 1.201 43 W CB 1.025 30.529 29.460 0.073 0.000 1.196 43 W HN 0.515 nan 8.180 nan 0.000 0.536 44 M N 2.250 122.033 119.600 0.304 0.000 2.099 44 M HA -0.023 4.457 4.480 -0.000 0.000 0.262 44 M C 0.346 176.673 176.300 0.045 0.000 1.067 44 M CA 1.728 57.143 55.300 0.191 0.000 1.124 44 M CB -0.013 32.711 32.600 0.207 0.000 1.353 44 M HN 0.280 nan 8.290 nan 0.000 0.410 45 L N 1.087 122.280 121.223 -0.050 0.000 2.287 45 L HA 0.232 4.572 4.340 -0.000 0.000 0.280 45 L C -1.934 174.863 176.870 -0.121 0.000 1.055 45 L CA -1.749 52.937 54.840 -0.256 0.000 0.863 45 L CB 0.295 41.882 42.059 -0.786 0.000 1.245 45 L HN 0.013 nan 8.230 nan 0.000 0.432 46 P HA -0.233 nan 4.420 nan 0.000 0.218 46 P C 1.340 178.609 177.300 -0.052 0.000 1.146 46 P CA 1.087 64.182 63.100 -0.008 0.000 0.820 46 P CB 0.175 31.866 31.700 -0.015 0.000 0.778 47 E N -1.079 119.099 120.200 -0.036 0.000 2.150 47 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 47 E C 1.633 178.275 176.600 0.070 0.000 0.985 47 E CA 1.164 57.574 56.400 0.017 0.000 0.814 47 E CB -1.281 28.455 29.700 0.060 0.000 0.752 47 E HN 0.198 nan 8.360 nan 0.000 0.466 48 F N 2.253 122.058 119.950 -0.241 0.000 2.202 48 F HA 0.006 4.533 4.527 -0.000 0.000 0.301 48 F C 2.640 177.965 175.800 -0.792 0.000 1.082 48 F CA 0.599 58.352 58.000 -0.412 0.000 1.313 48 F CB -1.119 37.689 39.000 -0.320 0.000 1.024 48 F HN 0.109 nan 8.300 nan 0.000 0.495 49 A N -1.148 121.225 122.820 -0.745 0.000 2.216 49 A HA -0.164 4.155 4.320 -0.000 0.000 0.214 49 A C 1.975 179.315 177.584 -0.406 0.000 1.160 49 A CA 1.071 52.559 52.037 -0.915 0.000 0.725 49 A CB -0.544 18.073 19.000 -0.638 0.000 0.784 49 A HN 0.329 nan 8.150 nan 0.000 0.472 50 Q N -1.110 118.525 119.800 -0.274 0.000 2.376 50 Q HA 0.299 4.639 4.340 -0.000 0.000 0.206 50 Q C 1.488 177.391 176.000 -0.161 0.000 0.921 50 Q CA 0.792 56.496 55.803 -0.165 0.000 0.911 50 Q CB 0.074 28.749 28.738 -0.105 0.000 1.032 50 Q HN 0.666 nan 8.270 nan 0.000 0.510 51 L N -0.261 120.833 121.223 -0.214 0.000 2.638 51 L HA 0.324 4.664 4.340 -0.000 0.000 0.232 51 L C 0.272 177.022 176.870 -0.199 0.000 1.099 51 L CA -0.085 54.638 54.840 -0.194 0.000 0.883 51 L CB 0.387 42.313 42.059 -0.222 0.000 1.136 51 L HN -0.002 nan 8.230 nan 0.000 0.492 52 R N 0.705 121.049 120.500 -0.261 0.000 2.710 52 R HA 0.723 5.062 4.340 -0.000 0.000 0.270 52 R C -1.254 174.977 176.300 -0.116 0.000 1.021 52 R CA -0.933 55.076 56.100 -0.152 0.000 0.889 52 R CB 1.823 32.056 30.300 -0.111 0.000 1.243 52 R HN -0.030 nan 8.270 nan 0.000 0.464 53 R N 0.701 121.271 120.500 0.116 0.000 2.707 53 R HA 0.605 4.945 4.340 -0.000 0.000 0.272 53 R C -1.854 174.633 176.300 0.311 0.000 1.011 53 R CA -0.902 55.339 56.100 0.235 0.000 0.893 53 R CB 1.851 32.200 30.300 0.082 0.000 1.233 53 R HN 0.538 nan 8.270 nan 0.000 0.464 54 F N 1.287 121.262 119.950 0.041 0.000 2.547 54 F HA 0.375 4.902 4.527 -0.000 0.000 0.316 54 F C -0.802 174.891 175.800 -0.177 0.000 1.121 54 F CA -0.811 57.096 58.000 -0.155 0.000 0.911 54 F CB 2.218 40.874 39.000 -0.573 0.000 1.179 54 F HN 0.502 nan 8.300 nan 0.000 0.443 55 E N 7.807 127.551 120.200 -0.760 0.000 2.129 55 E HA 0.159 4.508 4.350 -0.000 0.000 0.283 55 E C -1.801 174.413 176.600 -0.643 0.000 1.080 55 E CA -2.040 54.038 56.400 -0.537 0.000 0.867 55 E CB 0.936 30.382 29.700 -0.423 0.000 1.056 55 E HN 0.419 nan 8.360 nan 0.000 0.404 56 P HA -0.231 nan 4.420 nan 0.000 0.217 56 P C 0.958 178.199 177.300 -0.099 0.000 1.148 56 P CA 1.285 64.352 63.100 -0.055 0.000 0.828 56 P CB 0.469 32.148 31.700 -0.035 0.000 0.783 57 Q N -0.311 119.392 119.800 -0.162 0.000 2.152 57 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 57 Q C 2.569 178.481 176.000 -0.147 0.000 0.985 57 Q CA 1.838 57.561 55.803 -0.132 0.000 0.863 57 Q CB -1.068 27.593 28.738 -0.128 0.000 0.904 57 Q HN 0.334 nan 8.270 nan 0.000 0.422 58 G N 0.183 108.849 108.800 -0.224 0.000 2.442 58 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 58 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 58 G C 1.282 176.080 174.900 -0.171 0.000 1.141 58 G CA 0.819 45.842 45.100 -0.129 0.000 0.763 58 G HN 0.482 nan 8.290 nan 0.000 0.554 59 G N 1.042 109.693 108.800 -0.249 0.000 2.414 59 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.215 59 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.215 59 G C 1.808 176.479 174.900 -0.382 0.000 1.188 59 G CA 0.798 45.403 45.100 -0.826 0.000 0.783 59 G HN 0.414 nan 8.290 nan 0.000 0.537 60 L N 0.083 121.216 121.223 -0.150 0.000 1.990 60 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 60 L C 2.948 179.785 176.870 -0.055 0.000 1.072 60 L CA 1.933 56.739 54.840 -0.058 0.000 0.755 60 L CB -0.783 41.255 42.059 -0.035 0.000 0.889 60 L HN 0.300 nan 8.230 nan 0.000 0.432 61 Q N 0.659 120.416 119.800 -0.072 0.000 2.061 61 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 61 Q C 2.010 177.995 176.000 -0.025 0.000 0.984 61 Q CA 2.194 57.969 55.803 -0.047 0.000 0.846 61 Q CB -0.058 28.654 28.738 -0.043 0.000 0.902 61 Q HN 0.369 nan 8.270 nan 0.000 0.421 62 N N -0.522 118.162 118.700 -0.026 0.000 2.223 62 N HA -0.100 4.640 4.740 -0.000 0.000 0.185 62 N C 1.323 176.889 175.510 0.092 0.000 1.016 62 N CA 1.040 54.130 53.050 0.067 0.000 0.863 62 N CB 0.000 38.594 38.487 0.179 0.000 0.983 62 N HN 0.286 nan 8.380 nan 0.000 0.429 63 I N 0.507 121.119 120.570 0.071 0.000 2.202 63 I HA -0.126 4.043 4.170 -0.000 0.000 0.242 63 I C 2.175 178.275 176.117 -0.030 0.000 1.091 63 I CA 0.821 62.187 61.300 0.111 0.000 1.368 63 I CB -1.474 36.629 38.000 0.172 0.000 1.058 63 I HN 0.080 nan 8.210 nan 0.000 0.410 64 A N 0.427 123.222 122.820 -0.042 0.000 1.948 64 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 64 A C 2.381 179.913 177.584 -0.087 0.000 1.177 64 A CA 2.586 54.570 52.037 -0.088 0.000 0.636 64 A CB -1.079 17.891 19.000 -0.051 0.000 0.815 64 A HN 0.445 nan 8.150 nan 0.000 0.449 65 T N -0.642 113.889 114.554 -0.039 0.000 2.904 65 T HA 0.055 4.405 4.350 -0.000 0.000 0.267 65 T C 1.948 176.661 174.700 0.023 0.000 1.059 65 T CA 1.110 63.207 62.100 -0.004 0.000 1.137 65 T CB -0.447 68.426 68.868 0.008 0.000 0.879 65 T HN 0.587 nan 8.240 nan 0.000 0.467 66 G N 1.684 110.481 108.800 -0.005 0.000 2.421 66 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 66 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 66 G C 1.478 176.307 174.900 -0.118 0.000 1.171 66 G CA 1.004 46.113 45.100 0.016 0.000 0.775 66 G HN 0.449 nan 8.290 nan 0.000 0.543 67 K N -0.157 119.966 120.400 -0.461 0.000 2.009 67 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 67 K C 2.216 178.689 176.600 -0.211 0.000 1.049 67 K CA 1.883 57.742 56.287 -0.712 0.000 0.929 67 K CB -0.428 31.531 32.500 -0.902 0.000 0.714 67 K HN 0.471 nan 8.250 nan 0.000 0.440 68 H N 0.493 119.449 119.070 -0.191 0.000 2.319 68 H HA -0.109 4.447 4.556 -0.000 0.000 0.297 68 H C 1.598 176.895 175.328 -0.053 0.000 1.097 68 H CA 2.464 58.455 56.048 -0.094 0.000 1.285 68 H CB -0.042 29.678 29.762 -0.070 0.000 1.368 68 H HN 0.332 nan 8.280 nan 0.000 0.495 69 N N 0.026 118.755 118.700 0.048 0.000 2.459 69 N HA -0.087 4.652 4.740 -0.000 0.000 0.181 69 N C 1.775 177.272 175.510 -0.021 0.000 1.046 69 N CA 0.728 53.786 53.050 0.015 0.000 0.904 69 N CB -0.224 38.309 38.487 0.078 0.000 0.964 69 N HN 0.351 nan 8.380 nan 0.000 0.444 70 L N 1.508 122.723 121.223 -0.012 0.000 2.044 70 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 70 L C 1.744 178.608 176.870 -0.009 0.000 1.075 70 L CA 1.642 56.499 54.840 0.028 0.000 0.747 70 L CB -0.562 41.561 42.059 0.107 0.000 0.903 70 L HN 0.097 nan 8.230 nan 0.000 0.435 71 E N -0.137 120.028 120.200 -0.059 0.000 2.038 71 E HA -0.260 4.089 4.350 -0.000 0.000 0.195 71 E C 2.268 178.817 176.600 -0.085 0.000 1.000 71 E CA 1.909 58.266 56.400 -0.072 0.000 0.803 71 E CB -0.381 29.248 29.700 -0.119 0.000 0.750 71 E HN 0.533 nan 8.360 nan 0.000 0.448 72 I N 1.042 121.527 120.570 -0.142 0.000 2.208 72 I HA -0.267 3.902 4.170 -0.000 0.000 0.245 72 I C 2.319 178.405 176.117 -0.052 0.000 1.097 72 I CA 0.809 62.041 61.300 -0.114 0.000 1.363 72 I CB -0.201 37.708 38.000 -0.153 0.000 1.051 72 I HN 0.177 nan 8.210 nan 0.000 0.413 73 L N 0.086 121.289 121.223 -0.033 0.000 2.179 73 L HA -0.105 4.234 4.340 -0.000 0.000 0.208 73 L C 2.579 179.449 176.870 -0.000 0.000 1.096 73 L CA 1.739 56.574 54.840 -0.008 0.000 0.779 73 L CB -1.424 40.639 42.059 0.007 0.000 0.922 73 L HN 0.279 nan 8.230 nan 0.000 0.443 74 T N -0.069 114.485 114.554 -0.000 0.000 2.708 74 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 74 T C 1.940 176.639 174.700 -0.002 0.000 1.037 74 T CA 1.310 63.414 62.100 0.007 0.000 1.146 74 T CB 0.019 68.893 68.868 0.009 0.000 0.865 74 T HN 0.278 nan 8.240 nan 0.000 0.435 75 K N 0.816 121.208 120.400 -0.013 0.000 2.057 75 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 75 K C 2.575 179.169 176.600 -0.010 0.000 1.049 75 K CA 1.038 57.316 56.287 -0.014 0.000 0.931 75 K CB -0.133 32.352 32.500 -0.024 0.000 0.714 75 K HN 0.210 nan 8.250 nan 0.000 0.440 76 R N 0.632 121.126 120.500 -0.010 0.000 2.127 76 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 76 R C 2.276 178.575 176.300 -0.001 0.000 1.134 76 R CA 1.726 57.822 56.100 -0.006 0.000 0.975 76 R CB -0.237 30.059 30.300 -0.006 0.000 0.865 76 R HN 0.276 nan 8.270 nan 0.000 0.447 77 S N -0.064 115.637 115.700 0.002 0.000 2.548 77 S HA 0.047 4.517 4.470 -0.000 0.000 0.215 77 S C 0.241 174.844 174.600 0.005 0.000 0.976 77 S CA -0.299 57.905 58.200 0.006 0.000 0.908 77 S CB 0.140 63.348 63.200 0.013 0.000 0.781 77 S HN 0.247 nan 8.310 nan 0.000 0.519 78 N N 1.188 119.889 118.700 0.002 0.000 2.806 78 N HA -0.149 4.590 4.740 -0.000 0.000 0.248 78 N C -0.470 175.041 175.510 0.002 0.000 1.081 78 N CA 0.853 53.903 53.050 0.000 0.000 0.680 78 N CB -2.160 36.327 38.487 0.000 0.000 0.941 78 N HN 0.465 nan 8.380 nan 0.000 0.554 79 S N -1.639 114.062 115.700 0.003 0.000 3.550 79 S HA -0.202 4.267 4.470 -0.000 0.000 0.372 79 S C 0.268 174.874 174.600 0.009 0.000 0.966 79 S CA 1.316 59.519 58.200 0.004 0.000 1.229 79 S CB -1.035 62.164 63.200 -0.002 0.000 0.917 79 S HN 0.489 nan 8.310 nan 0.000 0.496 80 T N 3.438 118.002 114.554 0.017 0.000 2.752 80 T HA 0.394 4.744 4.350 -0.000 0.000 0.295 80 T C -1.342 173.381 174.700 0.038 0.000 0.923 80 T CA -0.800 61.315 62.100 0.025 0.000 1.112 80 T CB 0.469 69.354 68.868 0.029 0.000 0.884 80 T HN 0.192 nan 8.240 nan 0.000 0.525 81 P HA 0.477 nan 4.420 nan 0.000 0.276 81 P C -0.739 176.616 177.300 0.093 0.000 1.244 81 P CA -0.769 62.358 63.100 0.044 0.000 0.801 81 P CB 0.469 32.177 31.700 0.013 0.000 1.006 82 A N 1.183 124.080 122.820 0.129 0.000 2.440 82 A HA 0.355 4.675 4.320 -0.000 0.000 0.251 82 A C 0.274 178.002 177.584 0.240 0.000 1.089 82 A CA 0.081 52.276 52.037 0.262 0.000 0.779 82 A CB -0.556 18.597 19.000 0.254 0.000 1.022 82 A HN 0.523 nan 8.150 nan 0.000 0.492 83 T N 3.392 118.122 114.554 0.294 0.000 2.832 83 T HA 0.181 4.531 4.350 -0.000 0.000 0.296 83 T C 0.265 175.157 174.700 0.319 0.000 0.968 83 T CA -0.228 62.008 62.100 0.227 0.000 1.107 83 T CB 0.071 69.036 68.868 0.163 0.000 0.916 83 T HN 0.641 nan 8.240 nan 0.000 0.517 84 N N 3.704 122.547 118.700 0.239 0.000 2.488 84 N HA 0.198 4.938 4.740 -0.000 0.000 0.274 84 N C 0.144 175.818 175.510 0.273 0.000 1.111 84 N CA -0.217 53.002 53.050 0.281 0.000 0.974 84 N CB 0.772 39.392 38.487 0.221 0.000 1.089 84 N HN 0.539 nan 8.380 nan 0.000 0.465 85 E N 0.264 120.662 120.200 0.330 0.000 2.232 85 E HA 0.537 4.887 4.350 -0.000 0.000 0.264 85 E C -0.578 176.129 176.600 0.179 0.000 0.973 85 E CA -0.965 55.564 56.400 0.216 0.000 0.849 85 E CB 1.612 31.431 29.700 0.199 0.000 1.198 85 E HN 0.522 nan 8.360 nan 0.000 0.407 86 A N 2.581 125.459 122.820 0.097 0.000 2.260 86 A HA 0.499 4.819 4.320 -0.000 0.000 0.312 86 A C -2.298 175.273 177.584 -0.022 0.000 1.321 86 A CA -1.460 50.612 52.037 0.057 0.000 0.928 86 A CB -0.030 19.002 19.000 0.052 0.000 1.158 86 A HN 0.196 nan 8.150 nan 0.000 0.542 87 P HA 0.198 nan 4.420 nan 0.000 0.271 87 P C -0.736 176.505 177.300 -0.097 0.000 1.218 87 P CA 0.104 63.107 63.100 -0.162 0.000 0.780 87 P CB 0.509 32.043 31.700 -0.277 0.000 0.901 88 Q N 1.063 120.806 119.800 -0.096 0.000 2.325 88 Q HA 0.671 5.010 4.340 -0.000 0.000 0.270 88 Q C -0.847 175.101 176.000 -0.086 0.000 1.020 88 Q CA -0.818 54.950 55.803 -0.059 0.000 0.785 88 Q CB 2.453 31.181 28.738 -0.018 0.000 1.259 88 Q HN 0.452 nan 8.270 nan 0.000 0.452 89 A N 2.057 124.838 122.820 -0.065 0.000 2.306 89 A HA 0.856 5.175 4.320 -0.000 0.000 0.330 89 A C -0.452 177.154 177.584 0.038 0.000 1.146 89 A CA -0.351 51.645 52.037 -0.068 0.000 0.827 89 A CB 1.371 20.296 19.000 -0.126 0.000 1.178 89 A HN 0.577 nan 8.150 nan 0.000 0.490 90 T N 0.842 115.462 114.554 0.111 0.000 2.971 90 T HA 0.517 4.866 4.350 -0.000 0.000 0.304 90 T C -0.983 173.834 174.700 0.196 0.000 1.038 90 T CA -0.321 61.906 62.100 0.213 0.000 1.007 90 T CB 1.396 70.470 68.868 0.344 0.000 1.055 90 T HN 0.538 nan 8.240 nan 0.000 0.451 91 V N 4.704 124.717 119.914 0.166 0.000 2.459 91 V HA 0.873 4.993 4.120 -0.000 0.000 0.295 91 V C -0.764 175.361 176.094 0.052 0.000 1.029 91 V CA -0.856 61.451 62.300 0.012 0.000 0.874 91 V CB 0.795 32.633 31.823 0.024 0.000 0.985 91 V HN 0.896 nan 8.190 nan 0.000 0.438 92 F N 3.837 123.658 119.950 -0.215 0.000 2.678 92 F HA 0.857 5.383 4.527 -0.000 0.000 0.308 92 F C -3.187 172.419 175.800 -0.322 0.000 1.118 92 F CA -2.591 55.274 58.000 -0.225 0.000 0.959 92 F CB 1.703 40.666 39.000 -0.060 0.000 1.305 92 F HN 0.307 nan 8.300 nan 0.000 0.443 93 P HA 0.195 nan 4.420 nan 0.000 0.282 93 P C -0.340 177.021 177.300 0.101 0.000 1.249 93 P CA -0.366 62.668 63.100 -0.109 0.000 0.806 93 P CB 2.554 34.277 31.700 0.037 0.000 0.984 94 K N 1.512 121.943 120.400 0.052 0.000 2.001 94 K HA 0.014 4.333 4.320 -0.000 0.000 0.208 94 K C 0.540 177.195 176.600 0.093 0.000 1.048 94 K CA 1.165 57.515 56.287 0.104 0.000 0.932 94 K CB -0.008 32.527 32.500 0.059 0.000 0.715 94 K HN 0.434 nan 8.250 nan 0.000 0.437 95 S N 0.898 116.631 115.700 0.055 0.000 2.704 95 S HA 0.429 4.899 4.470 -0.000 0.000 0.305 95 S C -2.677 171.961 174.600 0.062 0.000 1.107 95 S CA -1.459 56.766 58.200 0.041 0.000 0.993 95 S CB 1.725 64.925 63.200 0.000 0.000 1.110 95 S HN 0.053 nan 8.310 nan 0.000 0.534 96 P HA 0.154 nan 4.420 nan 0.000 0.268 96 P C -1.042 176.303 177.300 0.075 0.000 1.204 96 P CA -0.284 62.860 63.100 0.073 0.000 0.768 96 P CB 0.244 31.973 31.700 0.048 0.000 0.842 97 V N 5.421 125.413 119.914 0.130 0.000 2.479 97 V HA 0.073 4.193 4.120 -0.000 0.000 0.281 97 V C 0.429 176.571 176.094 0.079 0.000 1.031 97 V CA 0.579 62.966 62.300 0.144 0.000 1.038 97 V CB -0.609 31.381 31.823 0.277 0.000 0.981 97 V HN 0.347 nan 8.190 nan 0.000 0.478 98 L N 5.885 127.126 121.223 0.029 0.000 2.439 98 L HA 0.417 4.757 4.340 -0.000 0.000 0.270 98 L C -0.453 176.415 176.870 -0.004 0.000 0.972 98 L CA -1.001 53.846 54.840 0.012 0.000 0.836 98 L CB 1.915 43.971 42.059 -0.006 0.000 1.255 98 L HN 0.493 nan 8.230 nan 0.000 0.404 99 L N 4.055 125.287 121.223 0.015 0.000 2.667 99 L HA 0.213 4.553 4.340 -0.000 0.000 0.278 99 L C 1.205 178.069 176.870 -0.009 0.000 1.217 99 L CA 1.930 56.778 54.840 0.014 0.000 0.935 99 L CB 0.154 42.226 42.059 0.021 0.000 1.193 99 L HN 0.914 nan 8.230 nan 0.000 0.493 100 G N 2.313 111.101 108.800 -0.020 0.000 2.253 100 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 100 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 100 G C 0.333 175.196 174.900 -0.061 0.000 0.998 100 G CA 0.262 45.343 45.100 -0.032 0.000 0.621 100 G HN 0.708 nan 8.290 nan 0.000 0.524 101 Q N 1.403 121.155 119.800 -0.080 0.000 2.294 101 Q HA 0.395 4.735 4.340 -0.000 0.000 0.257 101 Q C -2.361 173.537 176.000 -0.171 0.000 0.955 101 Q CA -1.678 54.066 55.803 -0.099 0.000 0.936 101 Q CB 1.139 29.830 28.738 -0.078 0.000 1.188 101 Q HN 0.257 nan 8.270 nan 0.000 0.420 102 P HA 0.000 nan 4.420 nan 0.000 0.264 102 P C -0.177 176.968 177.300 -0.260 0.000 1.183 102 P CA 0.406 63.382 63.100 -0.206 0.000 0.763 102 P CB 0.665 32.288 31.700 -0.127 0.000 0.807 103 N N 0.844 119.301 118.700 -0.404 0.000 3.316 103 N HA 0.519 5.259 4.740 -0.000 0.000 0.300 103 N C -1.509 173.889 175.510 -0.187 0.000 1.567 103 N CA -0.395 52.441 53.050 -0.358 0.000 0.821 103 N CB 1.724 39.861 38.487 -0.584 0.000 1.748 103 N HN 0.116 nan 8.380 nan 0.000 0.603 104 T N 0.819 115.383 114.554 0.017 0.000 2.991 104 T HA 0.441 4.791 4.350 -0.000 0.000 0.303 104 T C -0.666 174.044 174.700 0.016 0.000 1.015 104 T CA -0.486 61.658 62.100 0.073 0.000 1.007 104 T CB 1.090 69.968 68.868 0.015 0.000 1.034 104 T HN 0.238 nan 8.240 nan 0.000 0.446 105 L N 3.693 124.718 121.223 -0.330 0.000 2.312 105 L HA 0.614 4.954 4.340 -0.000 0.000 0.281 105 L C -0.701 175.839 176.870 -0.550 0.000 1.070 105 L CA -0.822 53.559 54.840 -0.766 0.000 0.805 105 L CB 0.929 42.097 42.059 -1.485 0.000 1.174 105 L HN 0.583 nan 8.230 nan 0.000 0.434 106 I N 2.969 123.203 120.570 -0.559 0.000 2.433 106 I HA 0.234 4.404 4.170 -0.000 0.000 0.292 106 I C -0.550 175.297 176.117 -0.451 0.000 1.001 106 I CA -0.395 60.566 61.300 -0.564 0.000 1.119 106 I CB 2.013 39.452 38.000 -0.934 0.000 1.289 106 I HN 0.497 nan 8.210 nan 0.000 0.438 107 c N 7.427 125.919 118.600 -0.180 0.000 2.271 107 c HA 0.489 5.059 4.570 -0.000 0.000 0.323 107 c C -0.423 173.569 174.090 -0.164 0.000 1.245 107 c CA -0.642 55.565 56.329 -0.205 0.000 1.548 107 c CB -0.447 41.792 42.510 -0.453 0.000 2.214 107 c HN 0.634 nan 8.230 nan 0.000 0.477 108 F N 7.188 127.030 119.950 -0.180 0.000 2.385 108 F HA 0.654 5.181 4.527 -0.000 0.000 0.360 108 F C -0.525 175.240 175.800 -0.059 0.000 1.122 108 F CA -0.512 57.443 58.000 -0.074 0.000 1.090 108 F CB 1.013 40.076 39.000 0.105 0.000 1.150 108 F HN 0.371 nan 8.300 nan 0.000 0.472 109 V N 6.118 125.669 119.914 -0.605 0.000 2.384 109 V HA 0.341 4.461 4.120 -0.000 0.000 0.287 109 V C -0.506 175.202 176.094 -0.643 0.000 1.020 109 V CA -0.607 61.389 62.300 -0.506 0.000 0.850 109 V CB 1.214 32.856 31.823 -0.302 0.000 0.987 109 V HN 0.682 nan 8.190 nan 0.000 0.436 110 D N 3.237 123.312 120.400 -0.542 0.000 2.414 110 D HA 0.359 4.999 4.640 -0.000 0.000 0.241 110 D C 0.379 176.613 176.300 -0.109 0.000 1.008 110 D CA -0.519 53.286 54.000 -0.325 0.000 1.001 110 D CB 1.347 41.997 40.800 -0.250 0.000 1.277 110 D HN 0.564 nan 8.370 nan 0.000 0.538 111 N N 0.330 119.028 118.700 -0.004 0.000 2.738 111 N HA -0.180 4.559 4.740 -0.000 0.000 0.249 111 N C -1.152 174.374 175.510 0.027 0.000 1.047 111 N CA 0.376 53.441 53.050 0.025 0.000 0.707 111 N CB -1.431 37.059 38.487 0.004 0.000 0.937 111 N HN 0.380 nan 8.380 nan 0.000 0.545 112 I N 0.451 121.069 120.570 0.080 0.000 2.342 112 I HA 0.442 4.611 4.170 -0.000 0.000 0.291 112 I C -0.107 176.170 176.117 0.267 0.000 1.010 112 I CA -0.401 60.911 61.300 0.021 0.000 1.308 112 I CB 0.530 38.580 38.000 0.083 0.000 1.400 112 I HN 0.170 nan 8.210 nan 0.000 0.488 113 F N 9.005 128.969 119.950 0.024 0.000 2.688 113 F HA 0.314 4.841 4.527 -0.000 0.000 0.332 113 F C -2.657 173.311 175.800 0.279 0.000 1.131 113 F CA -1.185 56.911 58.000 0.160 0.000 1.113 113 F CB 1.722 40.825 39.000 0.172 0.000 1.359 113 F HN 0.213 nan 8.300 nan 0.000 0.551 114 P HA 0.222 nan 4.420 nan 0.000 0.274 114 P C -2.633 174.317 177.300 -0.584 0.000 1.256 114 P CA -1.328 61.208 63.100 -0.940 0.000 0.795 114 P CB 0.334 31.651 31.700 -0.638 0.000 1.038 115 P HA 0.061 nan 4.420 nan 0.000 0.237 115 P C -0.595 176.070 177.300 -1.059 0.000 1.701 115 P CA 0.433 62.662 63.100 -1.451 0.000 0.955 115 P CB -0.349 30.140 31.700 -2.020 0.000 1.937 116 V N 2.820 122.376 119.914 -0.596 0.000 2.623 116 V HA 0.547 4.666 4.120 -0.000 0.000 0.304 116 V C 0.013 175.925 176.094 -0.303 0.000 1.054 116 V CA -0.688 61.323 62.300 -0.482 0.000 0.882 116 V CB 2.650 33.941 31.823 -0.887 0.000 1.002 116 V HN 0.203 nan 8.190 nan 0.000 0.424 117 I N 3.520 124.021 120.570 -0.116 0.000 2.961 117 I HA 0.501 4.670 4.170 -0.000 0.000 0.303 117 I C -1.833 174.217 176.117 -0.112 0.000 1.505 117 I CA -0.506 60.754 61.300 -0.068 0.000 0.964 117 I CB 2.838 40.859 38.000 0.035 0.000 1.348 117 I HN 0.562 nan 8.210 nan 0.000 0.508 118 N N 5.500 124.128 118.700 -0.119 0.000 2.399 118 N HA 0.599 5.339 4.740 -0.000 0.000 0.284 118 N C -1.488 173.931 175.510 -0.152 0.000 1.025 118 N CA -0.223 52.752 53.050 -0.125 0.000 0.885 118 N CB 2.377 40.804 38.487 -0.099 0.000 1.339 118 N HN 0.372 nan 8.380 nan 0.000 0.487 119 I N 1.623 122.081 120.570 -0.188 0.000 2.410 119 I HA 0.343 4.513 4.170 -0.000 0.000 0.286 119 I C 0.168 176.125 176.117 -0.267 0.000 1.009 119 I CA -0.472 60.669 61.300 -0.265 0.000 1.111 119 I CB 1.782 39.598 38.000 -0.306 0.000 1.262 119 I HN 0.441 nan 8.210 nan 0.000 0.443 120 T N 0.306 114.671 114.554 -0.315 0.000 2.887 120 T HA 0.622 4.972 4.350 -0.000 0.000 0.292 120 T C -1.327 173.144 174.700 -0.382 0.000 1.087 120 T CA -0.843 61.124 62.100 -0.221 0.000 1.009 120 T CB 1.621 70.447 68.868 -0.070 0.000 1.203 120 T HN 0.369 nan 8.240 nan 0.000 0.518 121 W N 0.134 121.427 121.300 -0.013 0.000 2.666 121 W HA 0.746 5.406 4.660 -0.000 0.000 0.334 121 W C -0.964 175.584 176.519 0.048 0.000 1.051 121 W CA -1.014 56.339 57.345 0.013 0.000 1.224 121 W CB 1.701 31.168 29.460 0.011 0.000 1.405 121 W HN 0.525 nan 8.180 nan 0.000 0.513 122 L N 3.332 124.751 121.223 0.328 0.000 2.356 122 L HA 0.578 4.918 4.340 -0.000 0.000 0.277 122 L C -0.087 176.928 176.870 0.241 0.000 0.996 122 L CA -1.120 53.851 54.840 0.218 0.000 0.822 122 L CB 1.879 44.020 42.059 0.137 0.000 1.256 122 L HN 0.368 nan 8.230 nan 0.000 0.413 123 R N 4.039 124.618 120.500 0.131 0.000 2.360 123 R HA 0.296 4.636 4.340 -0.000 0.000 0.318 123 R C -0.571 175.682 176.300 -0.078 0.000 0.950 123 R CA -0.442 55.615 56.100 -0.071 0.000 0.837 123 R CB 0.727 31.013 30.300 -0.024 0.000 1.165 123 R HN 0.745 nan 8.270 nan 0.000 0.458 124 N N 2.745 121.374 118.700 -0.119 0.000 2.714 124 N HA -0.193 4.546 4.740 -0.000 0.000 0.253 124 N C -0.696 174.815 175.510 0.002 0.000 1.024 124 N CA 1.509 54.530 53.050 -0.048 0.000 0.726 124 N CB -1.194 37.258 38.487 -0.058 0.000 0.908 124 N HN 0.842 nan 8.380 nan 0.000 0.542 125 S N -2.902 112.818 115.700 0.033 0.000 3.358 125 S HA -0.238 4.232 4.470 -0.000 0.000 0.309 125 S C 0.128 174.752 174.600 0.040 0.000 1.247 125 S CA 1.236 59.461 58.200 0.042 0.000 0.961 125 S CB -0.416 62.800 63.200 0.027 0.000 1.074 125 S HN 0.507 nan 8.310 nan 0.000 0.625 126 K N 1.669 122.095 120.400 0.044 0.000 2.316 126 K HA 0.484 4.804 4.320 -0.000 0.000 0.251 126 K C 0.236 176.879 176.600 0.072 0.000 0.934 126 K CA -0.368 55.947 56.287 0.047 0.000 0.802 126 K CB 1.843 34.365 32.500 0.036 0.000 1.171 126 K HN 0.345 nan 8.250 nan 0.000 0.426 127 S N 0.459 116.201 115.700 0.069 0.000 2.549 127 S HA 0.183 4.653 4.470 -0.000 0.000 0.286 127 S C 0.370 175.033 174.600 0.106 0.000 1.314 127 S CA -0.698 57.555 58.200 0.089 0.000 1.062 127 S CB 0.366 63.605 63.200 0.065 0.000 0.865 127 S HN 0.265 nan 8.310 nan 0.000 0.498 128 V N 3.539 123.544 119.914 0.151 0.000 2.532 128 V HA 0.414 4.534 4.120 -0.000 0.000 0.295 128 V C 0.839 177.013 176.094 0.133 0.000 1.041 128 V CA -0.539 61.851 62.300 0.149 0.000 0.926 128 V CB 1.596 33.536 31.823 0.195 0.000 0.992 128 V HN 1.145 nan 8.190 nan 0.000 0.457 129 T N 0.542 115.156 114.554 0.100 0.000 3.182 129 T HA 0.108 4.457 4.350 -0.000 0.000 0.244 129 T C 0.315 175.064 174.700 0.081 0.000 0.981 129 T CA 0.038 62.190 62.100 0.086 0.000 1.182 129 T CB 0.195 69.102 68.868 0.065 0.000 1.043 129 T HN 0.773 nan 8.240 nan 0.000 0.424 130 D N 1.115 121.555 120.400 0.067 0.000 2.362 130 D HA 0.389 5.029 4.640 -0.000 0.000 0.242 130 D C 1.119 177.446 176.300 0.045 0.000 1.132 130 D CA 0.546 54.579 54.000 0.055 0.000 0.907 130 D CB 0.713 41.540 40.800 0.045 0.000 1.195 130 D HN 0.523 nan 8.370 nan 0.000 0.429 131 G N 0.255 109.079 108.800 0.040 0.000 2.153 131 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.252 131 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.252 131 G C 0.019 174.933 174.900 0.024 0.000 0.994 131 G CA 0.155 45.266 45.100 0.019 0.000 0.698 131 G HN 0.459 nan 8.290 nan 0.000 0.521 132 V N 0.093 120.058 119.914 0.085 0.000 2.513 132 V HA 0.790 4.910 4.120 -0.000 0.000 0.299 132 V C -0.232 176.009 176.094 0.245 0.000 1.035 132 V CA -0.862 61.528 62.300 0.150 0.000 0.889 132 V CB 1.737 33.676 31.823 0.194 0.000 0.988 132 V HN 0.469 nan 8.190 nan 0.000 0.440 133 Y N 2.761 123.163 120.300 0.170 0.000 2.588 133 Y HA 0.730 5.279 4.550 -0.000 0.000 0.343 133 Y C -0.717 175.343 175.900 0.268 0.000 1.065 133 Y CA -0.797 57.412 58.100 0.182 0.000 1.038 133 Y CB 2.118 40.665 38.460 0.144 0.000 1.297 133 Y HN 0.699 nan 8.280 nan 0.000 0.467 134 E N 1.386 121.137 120.200 -0.747 0.000 2.383 134 E HA 0.438 4.788 4.350 -0.000 0.000 0.275 134 E C -1.233 174.965 176.600 -0.671 0.000 0.918 134 E CA -0.818 55.291 56.400 -0.484 0.000 0.764 134 E CB 2.115 31.613 29.700 -0.337 0.000 1.252 134 E HN 0.783 nan 8.360 nan 0.000 0.449 135 T N -0.764 113.636 114.554 -0.258 0.000 2.852 135 T HA 0.515 4.865 4.350 -0.000 0.000 0.281 135 T C 0.473 174.969 174.700 -0.339 0.000 0.993 135 T CA -0.638 61.390 62.100 -0.120 0.000 0.933 135 T CB 1.338 70.372 68.868 0.277 0.000 1.187 135 T HN 0.231 nan 8.240 nan 0.000 0.559 136 S N -0.608 114.861 115.700 -0.386 0.000 2.671 136 S HA 0.553 5.022 4.470 -0.000 0.000 0.272 136 S C -0.463 173.825 174.600 -0.520 0.000 1.174 136 S CA -0.668 57.233 58.200 -0.497 0.000 1.004 136 S CB -0.062 62.912 63.200 -0.376 0.000 1.077 136 S HN 0.532 nan 8.310 nan 0.000 0.553 137 F N 1.099 120.880 119.950 -0.282 0.000 2.427 137 F HA 0.395 4.922 4.527 -0.000 0.000 0.352 137 F C -0.061 175.684 175.800 -0.093 0.000 1.100 137 F CA -0.215 57.715 58.000 -0.117 0.000 1.191 137 F CB 0.173 39.043 39.000 -0.218 0.000 1.128 137 F HN 0.289 nan 8.300 nan 0.000 0.533 138 F N 2.068 122.078 119.950 0.100 0.000 2.425 138 F HA 0.506 5.033 4.527 -0.000 0.000 0.331 138 F C 0.163 175.862 175.800 -0.168 0.000 1.085 138 F CA -1.168 56.743 58.000 -0.147 0.000 1.028 138 F CB 1.182 39.805 39.000 -0.628 0.000 1.177 138 F HN 0.262 nan 8.300 nan 0.000 0.487 139 V N 0.785 120.714 119.914 0.025 0.000 2.881 139 V HA 0.465 4.584 4.120 -0.000 0.000 0.303 139 V C -0.428 175.583 176.094 -0.137 0.000 1.070 139 V CA -0.624 61.566 62.300 -0.183 0.000 1.074 139 V CB 0.908 32.660 31.823 -0.119 0.000 1.012 139 V HN 0.708 nan 8.190 nan 0.000 0.482 140 N N 1.730 120.306 118.700 -0.207 0.000 2.328 140 N HA 0.430 5.170 4.740 -0.000 0.000 0.299 140 N C 0.701 176.069 175.510 -0.237 0.000 1.179 140 N CA -0.703 52.276 53.050 -0.118 0.000 0.793 140 N CB 1.924 40.364 38.487 -0.078 0.000 1.366 140 N HN 0.807 nan 8.380 nan 0.000 0.493 141 R N 0.388 120.756 120.500 -0.220 0.000 2.159 141 R HA -0.140 4.199 4.340 -0.000 0.000 0.237 141 R C 0.035 175.939 176.300 -0.659 0.000 1.131 141 R CA 1.801 57.698 56.100 -0.339 0.000 0.982 141 R CB 0.019 30.195 30.300 -0.205 0.000 0.868 141 R HN 0.601 nan 8.270 nan 0.000 0.453 142 D N -1.793 118.286 120.400 -0.534 0.000 2.340 142 D HA -0.089 4.551 4.640 -0.000 0.000 0.217 142 D C -0.363 175.583 176.300 -0.590 0.000 1.081 142 D CA -0.231 53.424 54.000 -0.576 0.000 0.842 142 D CB -0.125 40.510 40.800 -0.275 0.000 0.934 142 D HN 0.325 nan 8.370 nan 0.000 0.511 143 Y N -0.782 119.386 120.300 -0.220 0.000 4.879 143 Y HA -0.290 4.259 4.550 -0.000 0.000 0.247 143 Y C 0.881 176.540 175.900 -0.400 0.000 0.985 143 Y CA 0.208 58.118 58.100 -0.317 0.000 2.000 143 Y CB -2.797 35.513 38.460 -0.251 0.000 1.519 143 Y HN 0.276 nan 8.280 nan 0.000 0.613 144 S N -0.687 114.876 115.700 -0.228 0.000 2.694 144 S HA 0.872 5.341 4.470 -0.000 0.000 0.278 144 S C -0.288 174.208 174.600 -0.172 0.000 1.152 144 S CA -0.540 57.656 58.200 -0.006 0.000 1.010 144 S CB 1.766 64.997 63.200 0.052 0.000 1.104 144 S HN 0.107 nan 8.310 nan 0.000 0.547 145 F N -0.240 119.791 119.950 0.136 0.000 2.631 145 F HA 0.575 5.102 4.527 -0.000 0.000 0.328 145 F C 0.481 176.369 175.800 0.145 0.000 1.067 145 F CA -0.729 57.344 58.000 0.122 0.000 0.969 145 F CB 1.692 40.788 39.000 0.161 0.000 1.332 145 F HN 0.849 nan 8.300 nan 0.000 0.490 146 H N -0.296 119.001 119.070 0.379 0.000 2.895 146 H HA 0.725 5.281 4.556 -0.000 0.000 0.373 146 H C -1.801 173.660 175.328 0.220 0.000 1.174 146 H CA -1.082 55.035 56.048 0.116 0.000 1.144 146 H CB 2.916 32.643 29.762 -0.058 0.000 1.793 146 H HN 0.641 nan 8.280 nan 0.000 0.551 147 K N 2.096 122.604 120.400 0.180 0.000 2.532 147 K HA 0.463 4.782 4.320 -0.000 0.000 0.265 147 K C -2.037 174.558 176.600 -0.008 0.000 0.948 147 K CA -0.750 55.586 56.287 0.082 0.000 0.842 147 K CB 2.493 34.834 32.500 -0.264 0.000 1.392 147 K HN 0.483 nan 8.250 nan 0.000 0.436 148 L N 1.159 122.396 121.223 0.023 0.000 2.386 148 L HA 0.495 4.834 4.340 -0.000 0.000 0.271 148 L C -0.386 176.285 176.870 -0.332 0.000 0.993 148 L CA -0.475 54.283 54.840 -0.137 0.000 0.819 148 L CB 1.972 43.991 42.059 -0.066 0.000 1.294 148 L HN 0.517 nan 8.230 nan 0.000 0.414 149 S N 1.055 116.518 115.700 -0.395 0.000 2.532 149 S HA 0.787 5.257 4.470 -0.000 0.000 0.301 149 S C -1.457 172.985 174.600 -0.264 0.000 1.083 149 S CA -0.331 57.738 58.200 -0.219 0.000 1.025 149 S CB 0.682 63.837 63.200 -0.075 0.000 1.056 149 S HN 0.345 nan 8.310 nan 0.000 0.494 150 Y N 2.301 122.766 120.300 0.275 0.000 2.409 150 Y HA 0.671 5.221 4.550 -0.000 0.000 0.343 150 Y C -0.516 175.278 175.900 -0.177 0.000 0.973 150 Y CA -0.953 57.195 58.100 0.080 0.000 1.064 150 Y CB 1.724 40.262 38.460 0.130 0.000 1.207 150 Y HN 0.509 nan 8.280 nan 0.000 0.452 151 L N 4.022 124.936 121.223 -0.515 0.000 2.372 151 L HA 0.566 4.906 4.340 -0.000 0.000 0.273 151 L C -0.182 176.453 176.870 -0.392 0.000 0.989 151 L CA -0.492 53.884 54.840 -0.773 0.000 0.841 151 L CB 1.279 42.235 42.059 -1.839 0.000 1.225 151 L HN 0.718 nan 8.230 nan 0.000 0.414 152 T N 2.089 116.551 114.554 -0.154 0.000 2.919 152 T HA 0.642 4.992 4.350 -0.000 0.000 0.302 152 T C -0.253 174.494 174.700 0.078 0.000 1.031 152 T CA -0.204 61.881 62.100 -0.025 0.000 1.127 152 T CB 0.597 69.445 68.868 -0.033 0.000 0.952 152 T HN 0.613 nan 8.240 nan 0.000 0.540 153 F N -0.232 119.596 119.950 -0.204 0.000 2.773 153 F HA 0.728 5.255 4.527 -0.000 0.000 0.314 153 F C -2.200 173.564 175.800 -0.059 0.000 1.160 153 F CA -2.219 55.702 58.000 -0.132 0.000 0.920 153 F CB 0.885 39.723 39.000 -0.270 0.000 1.323 153 F HN 0.554 nan 8.300 nan 0.000 0.457 154 I N 2.607 123.080 120.570 -0.162 0.000 2.389 154 I HA 0.406 4.576 4.170 -0.000 0.000 0.288 154 I C -2.532 173.541 176.117 -0.073 0.000 0.999 154 I CA -2.093 59.057 61.300 -0.251 0.000 1.129 154 I CB 2.155 40.113 38.000 -0.071 0.000 1.288 154 I HN 0.337 nan 8.210 nan 0.000 0.444 155 P HA 0.077 nan 4.420 nan 0.000 0.267 155 P C -0.642 176.741 177.300 0.138 0.000 1.205 155 P CA 0.175 63.368 63.100 0.154 0.000 0.765 155 P CB 0.685 32.443 31.700 0.096 0.000 0.828 156 S N 0.924 116.739 115.700 0.192 0.000 2.688 156 S HA 0.350 4.819 4.470 -0.000 0.000 0.275 156 S C 0.336 174.995 174.600 0.098 0.000 1.175 156 S CA -0.657 57.613 58.200 0.116 0.000 0.818 156 S CB 1.264 64.528 63.200 0.107 0.000 1.157 156 S HN 0.244 nan 8.310 nan 0.000 0.482 157 D N 0.327 120.762 120.400 0.060 0.000 2.194 157 D HA -0.012 4.628 4.640 -0.000 0.000 0.204 157 D C 0.464 176.782 176.300 0.030 0.000 0.964 157 D CA 1.066 55.089 54.000 0.038 0.000 0.846 157 D CB -0.010 40.805 40.800 0.026 0.000 0.962 157 D HN 0.540 nan 8.370 nan 0.000 0.490 158 D N 0.551 120.969 120.400 0.031 0.000 2.327 158 D HA -0.018 4.622 4.640 -0.000 0.000 0.205 158 D C -0.003 176.293 176.300 -0.007 0.000 0.989 158 D CA 0.401 54.410 54.000 0.013 0.000 0.873 158 D CB 0.327 41.134 40.800 0.012 0.000 0.955 158 D HN 0.088 nan 8.370 nan 0.000 0.515 159 D N 1.130 121.532 120.400 0.003 0.000 2.277 159 D HA 0.261 4.900 4.640 -0.000 0.000 0.249 159 D C 0.584 176.793 176.300 -0.152 0.000 1.134 159 D CA -0.165 53.773 54.000 -0.104 0.000 0.863 159 D CB 1.408 42.174 40.800 -0.057 0.000 1.143 159 D HN 0.201 nan 8.370 nan 0.000 0.458 160 I N -1.048 119.349 120.570 -0.290 0.000 2.740 160 I HA 0.636 4.806 4.170 -0.000 0.000 0.303 160 I C -1.216 174.675 176.117 -0.376 0.000 1.044 160 I CA -0.935 60.267 61.300 -0.164 0.000 1.064 160 I CB 1.730 39.781 38.000 0.084 0.000 1.249 160 I HN 0.089 nan 8.210 nan 0.000 0.433 161 Y N 0.841 121.143 120.300 0.004 0.000 2.605 161 Y HA 0.639 5.189 4.550 -0.000 0.000 0.343 161 Y C -0.839 175.110 175.900 0.081 0.000 1.036 161 Y CA -0.793 57.363 58.100 0.094 0.000 1.065 161 Y CB 1.946 40.489 38.460 0.138 0.000 1.288 161 Y HN 0.505 nan 8.280 nan 0.000 0.481 162 D N 0.224 120.851 120.400 0.377 0.000 2.857 162 D HA 0.236 4.876 4.640 -0.000 0.000 0.227 162 D C -1.630 174.724 176.300 0.090 0.000 1.192 162 D CA -0.319 53.820 54.000 0.232 0.000 0.857 162 D CB 2.782 43.697 40.800 0.193 0.000 1.645 162 D HN 0.556 nan 8.370 nan 0.000 0.482 163 c N 2.590 121.088 118.600 -0.170 0.000 2.264 163 c HA 0.406 4.975 4.570 -0.000 0.000 0.324 163 c C 0.121 174.005 174.090 -0.344 0.000 1.267 163 c CA -0.577 55.377 56.329 -0.625 0.000 1.618 163 c CB -0.578 41.443 42.510 -0.814 0.000 2.278 163 c HN 0.495 nan 8.230 nan 0.000 0.499 164 K N 5.200 125.408 120.400 -0.321 0.000 2.234 164 K HA 0.620 4.940 4.320 -0.000 0.000 0.277 164 K C -1.154 175.320 176.600 -0.210 0.000 1.038 164 K CA -0.357 55.818 56.287 -0.186 0.000 0.888 164 K CB 0.909 33.342 32.500 -0.112 0.000 1.091 164 K HN 0.618 nan 8.250 nan 0.000 0.467 165 V N 4.599 124.421 119.914 -0.154 0.000 2.409 165 V HA 0.246 4.366 4.120 -0.000 0.000 0.291 165 V C -0.598 175.451 176.094 -0.075 0.000 1.020 165 V CA -0.689 61.527 62.300 -0.140 0.000 0.848 165 V CB 1.313 33.051 31.823 -0.142 0.000 0.990 165 V HN 0.844 nan 8.190 nan 0.000 0.430 166 E N 4.052 124.213 120.200 -0.066 0.000 2.155 166 E HA 0.583 4.933 4.350 -0.000 0.000 0.264 166 E C -1.406 175.188 176.600 -0.011 0.000 0.886 166 E CA -0.560 55.822 56.400 -0.030 0.000 0.752 166 E CB 1.246 30.920 29.700 -0.043 0.000 1.133 166 E HN 0.852 nan 8.360 nan 0.000 0.414 167 H N 2.956 121.958 119.070 -0.113 0.000 3.012 167 H HA 0.205 4.761 4.556 -0.000 0.000 0.367 167 H C -0.227 175.078 175.328 -0.040 0.000 1.211 167 H CA -0.703 55.235 56.048 -0.184 0.000 1.139 167 H CB 0.646 30.322 29.762 -0.145 0.000 1.838 167 H HN 0.544 nan 8.280 nan 0.000 0.550 168 W N 2.182 123.164 121.300 -0.530 0.000 2.387 168 W HA 0.005 4.665 4.660 -0.000 0.000 0.272 168 W C 1.691 178.128 176.519 -0.136 0.000 1.224 168 W CA 1.483 58.638 57.345 -0.317 0.000 1.210 168 W CB -0.945 28.293 29.460 -0.369 0.000 1.125 168 W HN 0.777 nan 8.180 nan 0.000 0.572 169 G N -0.419 108.501 108.800 0.200 0.000 2.985 169 G HA2 0.252 4.212 3.960 -0.000 0.000 0.209 169 G HA3 0.252 4.212 3.960 -0.000 0.000 0.209 169 G C 0.207 175.223 174.900 0.192 0.000 1.165 169 G CA -0.240 45.019 45.100 0.265 0.000 0.776 169 G HN -0.021 nan 8.290 nan 0.000 0.541 170 L N 0.447 121.771 121.223 0.167 0.000 2.325 170 L HA 0.368 4.708 4.340 -0.000 0.000 0.281 170 L C 0.713 177.631 176.870 0.080 0.000 1.004 170 L CA -0.739 54.164 54.840 0.106 0.000 0.823 170 L CB 2.132 44.245 42.059 0.091 0.000 1.236 170 L HN 0.006 nan 8.230 nan 0.000 0.415 171 E N 1.341 121.577 120.200 0.060 0.000 2.118 171 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 171 E C -0.322 176.301 176.600 0.039 0.000 0.992 171 E CA 1.373 57.800 56.400 0.045 0.000 0.804 171 E CB 0.163 29.883 29.700 0.034 0.000 0.741 171 E HN 0.541 nan 8.360 nan 0.000 0.458 172 E N -0.874 119.347 120.200 0.034 0.000 2.383 172 E HA 0.323 4.673 4.350 -0.000 0.000 0.275 172 E C -2.667 173.945 176.600 0.021 0.000 0.918 172 E CA -2.427 53.988 56.400 0.025 0.000 0.764 172 E CB 1.924 31.634 29.700 0.018 0.000 1.252 172 E HN -0.169 nan 8.360 nan 0.000 0.449 173 P HA -0.021 nan 4.420 nan 0.000 0.264 173 P C -0.893 176.403 177.300 -0.006 0.000 1.183 173 P CA 0.101 63.200 63.100 -0.002 0.000 0.763 173 P CB 0.438 32.132 31.700 -0.010 0.000 0.807 174 V N 4.988 124.892 119.914 -0.017 0.000 2.539 174 V HA 0.308 4.428 4.120 -0.000 0.000 0.292 174 V C 0.362 176.439 176.094 -0.029 0.000 1.045 174 V CA -0.471 61.820 62.300 -0.016 0.000 0.945 174 V CB 1.137 32.950 31.823 -0.017 0.000 0.993 174 V HN 0.333 nan 8.190 nan 0.000 0.464 175 L N 4.527 125.747 121.223 -0.006 0.000 2.313 175 L HA 0.586 4.926 4.340 -0.000 0.000 0.283 175 L C -0.160 176.731 176.870 0.035 0.000 1.013 175 L CA -0.758 54.085 54.840 0.006 0.000 0.816 175 L CB 1.713 43.795 42.059 0.038 0.000 1.236 175 L HN 0.416 nan 8.230 nan 0.000 0.419 176 K N 2.484 122.898 120.400 0.023 0.000 2.316 176 K HA 0.293 4.613 4.320 -0.000 0.000 0.267 176 K C -0.829 175.862 176.600 0.152 0.000 1.025 176 K CA -0.670 55.659 56.287 0.070 0.000 0.896 176 K CB 0.936 33.445 32.500 0.016 0.000 1.124 176 K HN 0.431 nan 8.250 nan 0.000 0.451 177 H N 1.504 120.642 119.070 0.112 0.000 2.582 177 H HA 0.355 4.911 4.556 -0.000 0.000 0.345 177 H C -1.232 174.256 175.328 0.267 0.000 1.104 177 H CA 0.228 56.374 56.048 0.162 0.000 1.390 177 H CB 0.634 30.452 29.762 0.094 0.000 1.461 177 H HN 0.609 nan 8.280 nan 0.000 0.551 178 W N 5.408 126.397 121.300 -0.518 0.000 3.439 178 W HA 0.303 4.962 4.660 -0.000 0.000 0.323 178 W C -1.761 174.591 176.519 -0.278 0.000 1.174 178 W CA -0.541 56.655 57.345 -0.249 0.000 1.224 178 W CB 1.171 30.591 29.460 -0.067 0.000 1.348 178 W HN 0.744 nan 8.180 nan 0.000 0.498 179 E N 6.306 125.911 120.200 -0.993 0.000 2.331 179 E HA 0.539 4.888 4.350 -0.000 0.000 0.275 179 E C -2.644 173.245 176.600 -1.185 0.000 0.895 179 E CA -2.015 53.905 56.400 -0.801 0.000 0.753 179 E CB 2.486 32.022 29.700 -0.272 0.000 1.216 179 E HN 0.087 nan 8.360 nan 0.000 0.434 180 P HA 0.055 nan 4.420 nan 0.000 0.276 180 P C -0.623 176.542 177.300 -0.224 0.000 1.272 180 P CA -0.008 62.831 63.100 -0.435 0.000 0.793 180 P CB 0.920 32.636 31.700 0.025 0.000 1.111 181 E N 0.000 120.152 120.200 -0.080 0.000 2.725 181 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 181 E CA 0.000 56.376 56.400 -0.041 0.000 0.976 181 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 181 E HN 0.000 nan 8.360 nan 0.000 0.440