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 2qjv_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANLLSTCTSE SGNIQHISPQ NAGWEYVGFD VWQLXAGESI TLPSDERERC DATA SEQUENCE LVLVAGLASV XAADSFFYRI GQRXSPFERI PAYSVYLPHH TEAXVTAETD DATA SEQUENCE LELAVCSAPG FGELPVRLIS PQEVGVEHRG XGRNQRLVHN ILPDSQLADS DATA SEQUENCE LLVVEVYTNA GATSSWPAHX HDTAVEGQET YLEETYYHRF NPPQGFCLQR DATA SEQUENCE VYTDDRSLDE CXAVYNRDVV XVPXGYHPVA TIAGYDNYYL NVXAGPLRXW DATA SEQUENCE RFTWEENHAW INS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.004 0.000 1.274 2 A CA 0.000 52.045 52.037 0.014 0.000 0.836 2 A CB 0.000 19.016 19.000 0.026 0.000 0.831 3 N N 1.884 120.581 118.700 -0.006 0.000 2.851 3 N HA 0.402 5.141 4.740 -0.000 0.000 0.248 3 N C -0.277 175.219 175.510 -0.023 0.000 1.221 3 N CA -0.365 52.676 53.050 -0.015 0.000 0.847 3 N CB 0.341 38.815 38.487 -0.022 0.000 1.150 3 N HN 0.586 nan 8.380 nan 0.000 0.507 4 L N 1.351 122.568 121.223 -0.009 0.000 2.554 4 L HA 0.243 4.583 4.340 -0.000 0.000 0.225 4 L C 0.324 177.196 176.870 0.003 0.000 1.104 4 L CA 0.136 54.971 54.840 -0.008 0.000 0.866 4 L CB 0.138 42.204 42.059 0.012 0.000 1.047 4 L HN 0.415 nan 8.230 nan 0.000 0.468 5 L N -0.276 120.953 121.223 0.009 0.000 2.289 5 L HA 0.370 4.710 4.340 -0.000 0.000 0.285 5 L C -0.023 176.865 176.870 0.031 0.000 1.049 5 L CA 0.246 55.105 54.840 0.031 0.000 0.804 5 L CB 1.668 43.744 42.059 0.028 0.000 1.195 5 L HN -0.204 nan 8.230 nan 0.000 0.428 6 S N 2.838 118.575 115.700 0.061 0.000 2.669 6 S HA 0.543 5.013 4.470 -0.000 0.000 0.315 6 S C -0.275 174.384 174.600 0.098 0.000 1.106 6 S CA -0.423 57.813 58.200 0.060 0.000 1.107 6 S CB 0.246 63.478 63.200 0.053 0.000 0.990 6 S HN 0.855 nan 8.310 nan 0.000 0.471 7 T N 1.487 116.085 114.554 0.074 0.000 2.904 7 T HA 0.416 4.766 4.350 -0.000 0.000 0.290 7 T C 0.894 175.646 174.700 0.087 0.000 1.018 7 T CA -0.756 61.397 62.100 0.087 0.000 1.075 7 T CB -0.063 68.832 68.868 0.043 0.000 0.986 7 T HN 0.833 nan 8.240 nan 0.000 0.523 8 C N 2.882 122.249 119.300 0.111 0.000 2.632 8 C HA 0.449 4.909 4.460 -0.000 0.000 0.415 8 C C 2.128 177.143 174.990 0.042 0.000 1.332 8 C CA -0.100 58.973 59.018 0.092 0.000 1.874 8 C CB -0.821 26.999 27.740 0.132 0.000 2.596 8 C HN 1.052 nan 8.230 nan 0.000 0.590 9 T N 0.286 114.850 114.554 0.017 0.000 3.072 9 T HA 0.196 4.546 4.350 -0.000 0.000 0.266 9 T C 0.629 175.324 174.700 -0.008 0.000 1.127 9 T CA 0.817 62.915 62.100 -0.004 0.000 1.107 9 T CB -0.508 68.348 68.868 -0.020 0.000 0.910 9 T HN 1.382 nan 8.240 nan 0.000 0.513 10 S N -0.767 114.932 115.700 -0.003 0.000 2.661 10 S HA 0.422 4.892 4.470 -0.000 0.000 0.268 10 S C -0.052 174.560 174.600 0.020 0.000 1.162 10 S CA -1.028 57.173 58.200 0.001 0.000 0.817 10 S CB 1.454 64.646 63.200 -0.014 0.000 1.141 10 S HN 0.113 nan 8.310 nan 0.000 0.477 11 E N 0.499 120.715 120.200 0.026 0.000 2.340 11 E HA 0.162 4.511 4.350 -0.000 0.000 0.194 11 E C 0.583 177.212 176.600 0.048 0.000 0.996 11 E CA 0.767 57.194 56.400 0.043 0.000 0.869 11 E CB 0.390 30.115 29.700 0.042 0.000 0.835 11 E HN 0.707 nan 8.360 nan 0.000 0.493 12 S N -0.868 114.853 115.700 0.036 0.000 2.632 12 S HA 0.718 5.188 4.470 -0.000 0.000 0.289 12 S C 0.519 175.140 174.600 0.036 0.000 1.115 12 S CA -0.272 57.958 58.200 0.049 0.000 0.889 12 S CB 2.343 65.576 63.200 0.056 0.000 1.116 12 S HN 0.260 nan 8.310 nan 0.000 0.486 13 G N 2.020 110.872 108.800 0.086 0.000 2.512 13 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 13 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 13 G C -0.137 174.682 174.900 -0.134 0.000 1.199 13 G CA 0.050 45.215 45.100 0.108 0.000 0.941 13 G HN 1.187 nan 8.290 nan 0.000 0.569 14 N N 1.689 120.048 118.700 -0.568 0.000 3.124 14 N HA 0.283 5.023 4.740 -0.000 0.000 0.284 14 N C 2.092 177.288 175.510 -0.523 0.000 1.209 14 N CA 0.323 52.702 53.050 -1.119 0.000 1.149 14 N CB -0.426 37.139 38.487 -1.535 0.000 1.434 14 N HN 0.664 nan 8.380 nan 0.000 0.529 15 I N -1.674 118.703 120.570 -0.322 0.000 2.454 15 I HA -0.057 4.113 4.170 -0.000 0.000 0.254 15 I C -0.057 176.002 176.117 -0.096 0.000 1.156 15 I CA 0.971 62.191 61.300 -0.132 0.000 1.433 15 I CB 0.044 38.031 38.000 -0.022 0.000 1.082 15 I HN 0.236 nan 8.210 nan 0.000 0.432 16 Q N 1.185 120.878 119.800 -0.179 0.000 2.321 16 Q HA 0.359 4.699 4.340 -0.000 0.000 0.270 16 Q C -1.548 174.361 176.000 -0.153 0.000 1.032 16 Q CA -0.390 55.351 55.803 -0.103 0.000 0.784 16 Q CB 2.090 30.802 28.738 -0.044 0.000 1.264 16 Q HN 0.420 nan 8.270 nan 0.000 0.448 17 H N 2.248 121.229 119.070 -0.150 0.000 3.036 17 H HA 0.480 5.036 4.556 -0.000 0.000 0.295 17 H C -1.562 173.740 175.328 -0.043 0.000 1.124 17 H CA -0.289 55.677 56.048 -0.136 0.000 1.507 17 H CB 0.102 29.771 29.762 -0.155 0.000 1.591 17 H HN 0.418 nan 8.280 nan 0.000 0.510 18 I N 3.945 124.304 120.570 -0.351 0.000 2.362 18 I HA 0.359 4.529 4.170 -0.000 0.000 0.289 18 I C -0.198 175.743 176.117 -0.293 0.000 0.994 18 I CA -0.100 61.057 61.300 -0.238 0.000 1.158 18 I CB 1.502 39.521 38.000 0.032 0.000 1.315 18 I HN 0.665 nan 8.210 nan 0.000 0.451 19 S N 5.563 121.078 115.700 -0.309 0.000 2.599 19 S HA 0.653 5.122 4.470 -0.000 0.000 0.294 19 S C -2.324 172.242 174.600 -0.058 0.000 1.094 19 S CA -1.536 56.578 58.200 -0.144 0.000 0.931 19 S CB 2.049 65.165 63.200 -0.142 0.000 1.093 19 S HN 0.265 nan 8.310 nan 0.000 0.488 20 P HA -0.133 nan 4.420 nan 0.000 0.216 20 P C 1.157 178.456 177.300 -0.000 0.000 1.150 20 P CA 1.410 64.619 63.100 0.182 0.000 0.843 20 P CB 0.002 31.860 31.700 0.264 0.000 0.787 21 Q N -0.403 119.396 119.800 -0.002 0.000 2.079 21 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 21 Q C 1.792 177.753 176.000 -0.065 0.000 0.974 21 Q CA 1.794 57.589 55.803 -0.014 0.000 0.840 21 Q CB -0.869 27.880 28.738 0.018 0.000 0.898 21 Q HN 0.418 nan 8.270 nan 0.000 0.430 22 N N -0.678 117.958 118.700 -0.106 0.000 2.422 22 N HA 0.058 4.798 4.740 -0.000 0.000 0.181 22 N C 1.034 176.400 175.510 -0.240 0.000 1.080 22 N CA 0.950 53.921 53.050 -0.131 0.000 0.893 22 N CB -0.064 38.369 38.487 -0.089 0.000 0.973 22 N HN 0.165 nan 8.380 nan 0.000 0.456 23 A N -0.112 122.462 122.820 -0.411 0.000 2.147 23 A HA 0.508 4.828 4.320 -0.000 0.000 0.211 23 A C 1.561 178.801 177.584 -0.573 0.000 1.160 23 A CA 0.349 51.935 52.037 -0.752 0.000 0.781 23 A CB -0.760 17.276 19.000 -1.606 0.000 0.842 23 A HN 0.606 nan 8.150 nan 0.000 0.475 24 G N -1.622 107.006 108.800 -0.286 0.000 2.225 24 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.264 24 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.264 24 G C -0.153 174.820 174.900 0.121 0.000 1.060 24 G CA 0.798 45.854 45.100 -0.073 0.000 0.833 24 G HN 1.567 nan 8.290 nan 0.000 0.498 25 W N -2.165 119.173 121.300 0.064 0.000 3.483 25 W HA 0.807 5.467 4.660 -0.000 0.000 0.378 25 W C 0.493 177.051 176.519 0.065 0.000 1.097 25 W CA -0.672 56.739 57.345 0.109 0.000 1.075 25 W CB 0.115 29.674 29.460 0.165 0.000 1.534 25 W HN -0.069 nan 8.180 nan 0.000 0.610 26 E N -1.520 118.937 120.200 0.428 0.000 2.453 26 E HA 0.111 4.461 4.350 -0.000 0.000 0.211 26 E C 0.884 177.333 176.600 -0.251 0.000 0.897 26 E CA 0.487 56.883 56.400 -0.006 0.000 1.063 26 E CB 0.825 30.382 29.700 -0.238 0.000 1.080 26 E HN 0.383 nan 8.360 nan 0.000 0.512 27 Y N -0.354 120.004 120.300 0.098 0.000 2.817 27 Y HA 0.187 4.737 4.550 -0.000 0.000 0.257 27 Y C 0.853 176.788 175.900 0.058 0.000 1.055 27 Y CA -0.313 57.809 58.100 0.037 0.000 1.319 27 Y CB 0.371 38.805 38.460 -0.044 0.000 1.481 27 Y HN -0.273 nan 8.280 nan 0.000 0.471 28 V N 1.800 121.791 119.914 0.127 0.000 2.572 28 V HA 0.462 4.582 4.120 -0.000 0.000 0.291 28 V C 0.490 176.841 176.094 0.428 0.000 1.039 28 V CA 0.051 62.468 62.300 0.196 0.000 1.055 28 V CB 0.347 32.162 31.823 -0.014 0.000 0.969 28 V HN 0.369 nan 8.190 nan 0.000 0.482 29 G N 3.656 112.623 108.800 0.279 0.000 2.495 29 G HA2 0.687 4.647 3.960 -0.000 0.000 0.318 29 G HA3 0.687 4.647 3.960 -0.000 0.000 0.318 29 G C -1.664 173.394 174.900 0.264 0.000 1.257 29 G CA -0.394 44.843 45.100 0.227 0.000 0.962 29 G HN 0.507 nan 8.290 nan 0.000 0.483 30 F N 1.554 121.525 119.950 0.034 0.000 2.585 30 F HA 0.470 4.997 4.527 -0.000 0.000 0.319 30 F C -1.274 174.502 175.800 -0.040 0.000 1.165 30 F CA -0.984 57.021 58.000 0.008 0.000 0.949 30 F CB 2.059 41.074 39.000 0.025 0.000 1.218 30 F HN 0.358 nan 8.300 nan 0.000 0.453 31 D N 4.998 124.966 120.400 -0.720 0.000 2.619 31 D HA 0.598 5.238 4.640 -0.000 0.000 0.241 31 D C -1.296 174.521 176.300 -0.805 0.000 1.087 31 D CA -0.320 53.337 54.000 -0.572 0.000 0.851 31 D CB 3.164 43.883 40.800 -0.134 0.000 1.474 31 D HN 0.263 nan 8.370 nan 0.000 0.478 32 V N 1.689 121.208 119.914 -0.658 0.000 2.656 32 V HA 0.423 4.543 4.120 -0.000 0.000 0.307 32 V C -1.176 174.684 176.094 -0.390 0.000 1.051 32 V CA -0.751 61.260 62.300 -0.482 0.000 0.893 32 V CB 2.077 33.578 31.823 -0.538 0.000 0.999 32 V HN 0.492 nan 8.190 nan 0.000 0.426 33 W N 2.497 123.715 121.300 -0.137 0.000 2.600 33 W HA 0.672 5.332 4.660 -0.000 0.000 0.325 33 W C -0.193 176.308 176.519 -0.029 0.000 1.034 33 W CA -0.483 56.822 57.345 -0.068 0.000 1.226 33 W CB 1.815 31.237 29.460 -0.064 0.000 1.379 33 W HN 0.407 nan 8.180 nan 0.000 0.466 34 Q N 3.793 123.708 119.800 0.191 0.000 2.400 34 Q HA 0.577 4.916 4.340 -0.000 0.000 0.255 34 Q C -1.187 174.905 176.000 0.154 0.000 1.008 34 Q CA 0.030 55.920 55.803 0.145 0.000 0.841 34 Q CB 0.529 29.330 28.738 0.105 0.000 1.220 34 Q HN 0.550 nan 8.270 nan 0.000 0.474 38 G N 1.225 110.032 108.800 0.012 0.000 2.232 38 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.226 38 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.226 38 G C 0.061 174.968 174.900 0.011 0.000 0.996 38 G CA 0.487 45.597 45.100 0.016 0.000 0.626 38 G HN 0.945 nan 8.290 nan 0.000 0.509 39 E N 0.805 121.009 120.200 0.008 0.000 2.349 39 E HA 0.578 4.928 4.350 -0.000 0.000 0.262 39 E C 0.335 176.922 176.600 -0.023 0.000 1.088 39 E CA 0.362 56.761 56.400 -0.001 0.000 0.899 39 E CB 1.261 30.969 29.700 0.013 0.000 1.044 39 E HN 0.605 nan 8.360 nan 0.000 0.420 40 S N 0.811 116.482 115.700 -0.048 0.000 2.579 40 S HA 0.718 5.188 4.470 -0.000 0.000 0.272 40 S C -0.643 173.858 174.600 -0.165 0.000 1.141 40 S CA -1.010 57.138 58.200 -0.088 0.000 0.843 40 S CB 0.944 64.112 63.200 -0.053 0.000 1.122 40 S HN 0.549 nan 8.310 nan 0.000 0.468 41 I N -1.449 118.971 120.570 -0.249 0.000 2.934 41 I HA 0.808 4.978 4.170 -0.000 0.000 0.306 41 I C -1.154 174.804 176.117 -0.265 0.000 1.110 41 I CA -0.758 60.311 61.300 -0.384 0.000 1.019 41 I CB 2.376 39.881 38.000 -0.825 0.000 1.227 41 I HN 0.547 nan 8.210 nan 0.000 0.434 42 T N 5.450 119.866 114.554 -0.231 0.000 2.792 42 T HA 0.572 4.922 4.350 -0.000 0.000 0.280 42 T C -0.313 174.306 174.700 -0.135 0.000 0.990 42 T CA -0.431 61.585 62.100 -0.141 0.000 0.960 42 T CB 1.258 70.075 68.868 -0.086 0.000 0.939 42 T HN 0.378 nan 8.240 nan 0.000 0.439 43 L N 6.082 127.243 121.223 -0.103 0.000 2.307 43 L HA 0.473 4.813 4.340 -0.000 0.000 0.282 43 L C -1.883 174.971 176.870 -0.028 0.000 1.051 43 L CA -2.174 52.627 54.840 -0.065 0.000 0.804 43 L CB 1.094 43.115 42.059 -0.063 0.000 1.197 43 L HN 0.350 nan 8.230 nan 0.000 0.431 44 P HA 0.058 nan 4.420 nan 0.000 0.278 44 P C -0.678 176.637 177.300 0.024 0.000 1.258 44 P CA -0.581 62.527 63.100 0.013 0.000 0.811 44 P CB 1.364 33.082 31.700 0.029 0.000 1.063 45 S N 1.184 116.905 115.700 0.035 0.000 2.405 45 S HA 0.329 4.799 4.470 -0.000 0.000 0.291 45 S C -0.335 174.327 174.600 0.104 0.000 1.137 45 S CA -0.235 58.003 58.200 0.063 0.000 1.061 45 S CB -1.232 62.003 63.200 0.059 0.000 1.001 45 S HN 0.544 nan 8.310 nan 0.000 0.507 46 D N 2.860 123.330 120.400 0.116 0.000 2.895 46 D HA 0.277 4.917 4.640 -0.000 0.000 0.320 46 D C -0.122 176.253 176.300 0.126 0.000 1.249 46 D CA -0.554 53.525 54.000 0.132 0.000 0.997 46 D CB 0.022 40.875 40.800 0.089 0.000 1.430 46 D HN 0.282 nan 8.370 nan 0.000 0.558 47 E N -0.618 119.641 120.200 0.097 0.000 2.403 47 E HA 0.164 4.514 4.350 -0.000 0.000 0.187 47 E C -0.084 176.516 176.600 0.000 0.000 1.073 47 E CA 0.057 56.477 56.400 0.034 0.000 0.888 47 E CB 0.106 29.829 29.700 0.038 0.000 1.035 47 E HN 0.233 nan 8.360 nan 0.000 0.471 48 R N 1.274 121.799 120.500 0.042 0.000 2.514 48 R HA 0.236 4.576 4.340 -0.000 0.000 0.301 48 R C 0.268 176.580 176.300 0.020 0.000 0.962 48 R CA -0.507 55.612 56.100 0.031 0.000 0.882 48 R CB 1.615 31.945 30.300 0.049 0.000 1.143 48 R HN 0.118 nan 8.270 nan 0.000 0.452 49 E N 2.994 123.189 120.200 -0.008 0.000 2.318 49 E HA 0.411 4.760 4.350 -0.000 0.000 0.265 49 E C -0.628 175.929 176.600 -0.072 0.000 1.069 49 E CA -0.747 55.611 56.400 -0.070 0.000 0.893 49 E CB 1.460 31.143 29.700 -0.027 0.000 1.076 49 E HN 0.352 nan 8.360 nan 0.000 0.414 50 R N 0.496 120.888 120.500 -0.180 0.000 2.771 50 R HA 0.507 4.847 4.340 -0.000 0.000 0.274 50 R C -1.637 174.582 176.300 -0.135 0.000 0.987 50 R CA -0.877 55.156 56.100 -0.112 0.000 0.908 50 R CB 2.295 32.541 30.300 -0.091 0.000 1.213 50 R HN 0.664 nan 8.270 nan 0.000 0.468 51 C N 3.771 123.061 119.300 -0.017 0.000 2.344 51 C HA 0.480 4.939 4.460 -0.000 0.000 0.326 51 C C -1.242 173.755 174.990 0.012 0.000 1.201 51 C CA -0.691 58.341 59.018 0.023 0.000 1.410 51 C CB -0.095 27.695 27.740 0.083 0.000 2.070 51 C HN 0.569 nan 8.230 nan 0.000 0.445 52 L N 6.837 128.050 121.223 -0.018 0.000 2.283 52 L HA 0.445 4.785 4.340 -0.000 0.000 0.287 52 L C 0.152 177.024 176.870 0.002 0.000 1.073 52 L CA 0.387 55.217 54.840 -0.017 0.000 0.822 52 L CB 1.095 43.125 42.059 -0.048 0.000 1.186 52 L HN 0.482 nan 8.230 nan 0.000 0.436 53 V N 5.309 125.243 119.914 0.033 0.000 2.370 53 V HA 0.301 4.421 4.120 -0.000 0.000 0.283 53 V C 0.027 176.158 176.094 0.062 0.000 1.023 53 V CA -0.735 61.600 62.300 0.059 0.000 0.857 53 V CB 1.619 33.503 31.823 0.101 0.000 0.985 53 V HN 0.355 nan 8.190 nan 0.000 0.443 54 L N 5.933 127.193 121.223 0.060 0.000 2.385 54 L HA 0.212 4.552 4.340 -0.000 0.000 0.285 54 L C 1.173 178.088 176.870 0.074 0.000 1.125 54 L CA 0.626 55.498 54.840 0.053 0.000 0.890 54 L CB 0.815 42.892 42.059 0.031 0.000 1.251 54 L HN 0.513 nan 8.230 nan 0.000 0.445 55 V N 1.829 121.793 119.914 0.084 0.000 2.427 55 V HA 0.064 4.184 4.120 -0.000 0.000 0.248 55 V C 1.058 177.161 176.094 0.015 0.000 1.051 55 V CA 1.353 63.701 62.300 0.079 0.000 1.048 55 V CB -0.571 31.350 31.823 0.163 0.000 0.666 55 V HN 0.803 nan 8.190 nan 0.000 0.456 56 A N -1.709 121.131 122.820 0.033 0.000 2.555 56 A HA 0.677 4.996 4.320 -0.000 0.000 0.297 56 A C -0.109 177.487 177.584 0.019 0.000 1.060 56 A CA 0.116 52.166 52.037 0.021 0.000 0.710 56 A CB 0.978 19.992 19.000 0.025 0.000 1.282 56 A HN 1.455 nan 8.150 nan 0.000 0.399 57 G N -0.341 108.460 108.800 0.002 0.000 2.655 57 G HA2 0.271 4.231 3.960 -0.000 0.000 0.680 57 G HA3 0.271 4.231 3.960 -0.000 0.000 0.680 57 G C -0.981 173.885 174.900 -0.058 0.000 1.302 57 G CA -0.419 44.670 45.100 -0.019 0.000 0.872 57 G HN 1.427 nan 8.290 nan 0.000 0.540 58 L N 0.064 121.238 121.223 -0.083 0.000 2.334 58 L HA 0.844 5.183 4.340 -0.000 0.000 0.276 58 L C 0.623 177.411 176.870 -0.136 0.000 1.014 58 L CA -0.469 54.285 54.840 -0.144 0.000 0.815 58 L CB 1.773 43.729 42.059 -0.172 0.000 1.268 58 L HN 1.488 nan 8.230 nan 0.000 0.428 59 A N 1.619 124.338 122.820 -0.168 0.000 2.539 59 A HA 0.818 5.138 4.320 -0.000 0.000 0.296 59 A C -0.996 176.485 177.584 -0.172 0.000 1.073 59 A CA -0.461 51.495 52.037 -0.134 0.000 0.700 59 A CB 2.019 20.967 19.000 -0.088 0.000 1.296 59 A HN 0.554 nan 8.150 nan 0.000 0.405 60 S N -0.305 115.327 115.700 -0.114 0.000 2.509 60 S HA 0.760 5.230 4.470 -0.000 0.000 0.297 60 S C -0.285 174.313 174.600 -0.002 0.000 1.118 60 S CA -0.459 57.673 58.200 -0.113 0.000 1.074 60 S CB 1.506 64.723 63.200 0.029 0.000 1.038 60 S HN 0.762 nan 8.310 nan 0.000 0.498 64 A N 1.908 124.753 122.820 0.042 0.000 5.308 64 A HA -0.245 4.075 4.320 -0.000 0.000 0.321 64 A C 0.788 178.382 177.584 0.018 0.000 1.849 64 A CA 1.833 53.886 52.037 0.027 0.000 0.713 64 A CB -1.543 17.477 19.000 0.033 0.000 1.360 64 A HN 1.215 nan 8.150 nan 0.000 0.384 65 D N 0.765 121.173 120.400 0.013 0.000 2.342 65 D HA 0.350 4.990 4.640 -0.000 0.000 0.221 65 D C -0.139 176.146 176.300 -0.025 0.000 1.101 65 D CA 0.912 54.909 54.000 -0.005 0.000 0.837 65 D CB 0.148 40.946 40.800 -0.004 0.000 0.938 65 D HN 0.375 nan 8.370 nan 0.000 0.508 66 S N 0.427 116.108 115.700 -0.032 0.000 2.501 66 S HA 0.507 4.977 4.470 -0.000 0.000 0.301 66 S C -0.796 173.723 174.600 -0.134 0.000 1.096 66 S CA -0.652 57.449 58.200 -0.166 0.000 1.063 66 S CB 1.734 64.802 63.200 -0.219 0.000 1.042 66 S HN 0.107 nan 8.310 nan 0.000 0.494 67 F N 3.166 122.845 119.950 -0.451 0.000 2.536 67 F HA 0.643 5.170 4.527 -0.000 0.000 0.322 67 F C -1.990 173.531 175.800 -0.464 0.000 1.144 67 F CA -1.435 56.379 58.000 -0.310 0.000 0.924 67 F CB 0.660 39.579 39.000 -0.135 0.000 1.181 67 F HN 0.464 nan 8.300 nan 0.000 0.438 68 F N 7.109 126.744 119.950 -0.525 0.000 2.375 68 F HA 0.298 4.825 4.527 -0.000 0.000 0.361 68 F C -0.912 174.467 175.800 -0.702 0.000 1.117 68 F CA -0.931 56.813 58.000 -0.427 0.000 1.037 68 F CB 0.715 39.589 39.000 -0.210 0.000 1.192 68 F HN 0.397 nan 8.300 nan 0.000 0.452 69 Y N 4.088 124.045 120.300 -0.572 0.000 2.350 69 Y HA 0.393 4.943 4.550 -0.000 0.000 0.340 69 Y C 0.955 176.730 175.900 -0.208 0.000 1.006 69 Y CA -1.422 56.399 58.100 -0.465 0.000 1.166 69 Y CB 0.476 38.800 38.460 -0.227 0.000 1.168 69 Y HN 0.692 nan 8.280 nan 0.000 0.502 70 R N 4.963 125.012 120.500 -0.751 0.000 3.251 70 R HA -0.196 4.144 4.340 -0.000 0.000 0.249 70 R C -0.828 175.208 176.300 -0.439 0.000 0.949 70 R CA 0.777 56.469 56.100 -0.679 0.000 0.645 70 R CB -1.705 27.971 30.300 -1.040 0.000 1.065 70 R HN 0.792 nan 8.270 nan 0.000 0.452 71 I N -1.504 118.842 120.570 -0.374 0.000 2.886 71 I HA 0.760 4.930 4.170 -0.000 0.000 0.299 71 I C 1.041 176.803 176.117 -0.592 0.000 1.044 71 I CA 0.233 61.233 61.300 -0.500 0.000 1.310 71 I CB 1.403 39.216 38.000 -0.311 0.000 1.441 71 I HN 0.351 nan 8.210 nan 0.000 0.578 72 G N 2.068 110.206 108.800 -1.103 0.000 2.462 72 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.685 72 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.685 72 G C -0.649 173.945 174.900 -0.510 0.000 1.295 72 G CA 0.228 44.965 45.100 -0.604 0.000 0.941 72 G HN 1.009 nan 8.290 nan 0.000 0.554 73 Q N -1.367 118.366 119.800 -0.111 0.000 2.039 73 Q HA 0.085 4.425 4.340 -0.000 0.000 0.153 73 Q C 1.496 177.505 176.000 0.014 0.000 0.617 73 Q CA 0.617 56.411 55.803 -0.016 0.000 0.885 73 Q CB 0.072 28.892 28.738 0.136 0.000 1.090 73 Q HN 0.994 nan 8.270 nan 0.000 0.300 77 P HA 0.013 nan 4.420 nan 0.000 0.222 77 P C 1.025 178.116 177.300 -0.348 0.000 1.147 77 P CA 1.022 63.810 63.100 -0.520 0.000 0.790 77 P CB -0.210 30.700 31.700 -1.317 0.000 0.780 78 F N 0.677 120.628 119.950 0.003 0.000 2.802 78 F HA 0.050 4.577 4.527 -0.000 0.000 0.300 78 F C 2.074 177.908 175.800 0.055 0.000 1.168 78 F CA 0.571 58.629 58.000 0.097 0.000 1.433 78 F CB -0.815 38.221 39.000 0.061 0.000 1.115 78 F HN -0.021 nan 8.300 nan 0.000 0.582 79 E N 0.290 120.567 120.200 0.129 0.000 2.347 79 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 79 E C 0.519 177.124 176.600 0.008 0.000 1.008 79 E CA 0.170 56.613 56.400 0.072 0.000 0.852 79 E CB -0.067 29.667 29.700 0.056 0.000 0.783 79 E HN 0.265 nan 8.360 nan 0.000 0.505 80 R N 0.437 120.903 120.500 -0.057 0.000 3.531 80 R HA -0.176 4.164 4.340 -0.000 0.000 0.280 80 R C -0.313 175.950 176.300 -0.062 0.000 1.130 80 R CA 0.739 56.636 56.100 -0.339 0.000 0.757 80 R CB -2.433 27.620 30.300 -0.412 0.000 1.218 80 R HN 0.341 nan 8.270 nan 0.000 0.454 81 I N -3.724 116.887 120.570 0.069 0.000 2.689 81 I HA 0.681 4.851 4.170 -0.000 0.000 0.299 81 I C -2.520 173.589 176.117 -0.013 0.000 1.059 81 I CA -3.226 58.084 61.300 0.017 0.000 1.055 81 I CB 2.374 40.372 38.000 -0.003 0.000 1.243 81 I HN -0.303 nan 8.210 nan 0.000 0.425 82 P HA 0.148 nan 4.420 nan 0.000 0.269 82 P C -0.359 176.871 177.300 -0.116 0.000 1.209 82 P CA -0.036 62.823 63.100 -0.402 0.000 0.776 82 P CB 0.664 32.042 31.700 -0.536 0.000 0.876 83 A N 2.903 125.717 122.820 -0.011 0.000 2.406 83 A HA 0.246 4.566 4.320 -0.000 0.000 0.243 83 A C -0.603 176.968 177.584 -0.022 0.000 1.082 83 A CA 0.086 52.157 52.037 0.057 0.000 0.786 83 A CB -0.386 18.671 19.000 0.096 0.000 1.029 83 A HN 0.443 nan 8.150 nan 0.000 0.495 84 Y N 0.673 120.943 120.300 -0.049 0.000 2.299 84 Y HA 0.466 5.016 4.550 -0.000 0.000 0.326 84 Y C 0.832 176.686 175.900 -0.075 0.000 1.164 84 Y CA 0.524 58.579 58.100 -0.075 0.000 1.234 84 Y CB 1.522 39.930 38.460 -0.087 0.000 1.219 84 Y HN 0.629 nan 8.280 nan 0.000 0.497 85 S N 0.956 116.673 115.700 0.028 0.000 2.588 85 S HA 0.739 5.209 4.470 -0.000 0.000 0.275 85 S C -1.464 173.076 174.600 -0.100 0.000 1.130 85 S CA -0.898 57.290 58.200 -0.020 0.000 0.855 85 S CB 2.025 65.217 63.200 -0.013 0.000 1.116 85 S HN 0.253 nan 8.310 nan 0.000 0.472 86 V N 2.442 122.286 119.914 -0.116 0.000 2.483 86 V HA 0.369 4.489 4.120 -0.000 0.000 0.297 86 V C -1.285 174.767 176.094 -0.069 0.000 1.027 86 V CA -0.721 61.465 62.300 -0.190 0.000 0.855 86 V CB 1.259 32.903 31.823 -0.299 0.000 0.995 86 V HN 0.887 nan 8.190 nan 0.000 0.424 87 Y N 6.193 126.426 120.300 -0.112 0.000 2.359 87 Y HA 0.646 5.196 4.550 -0.000 0.000 0.334 87 Y C -0.593 175.289 175.900 -0.029 0.000 1.058 87 Y CA -0.415 57.649 58.100 -0.060 0.000 1.244 87 Y CB 0.818 39.246 38.460 -0.053 0.000 1.187 87 Y HN 0.531 nan 8.280 nan 0.000 0.510 88 L N 9.752 130.439 121.223 -0.894 0.000 2.349 88 L HA 0.488 4.828 4.340 -0.000 0.000 0.278 88 L C -2.276 174.059 176.870 -0.893 0.000 0.996 88 L CA -2.245 52.212 54.840 -0.639 0.000 0.825 88 L CB 1.908 43.790 42.059 -0.295 0.000 1.243 88 L HN 0.539 nan 8.230 nan 0.000 0.412 89 P HA 0.078 nan 4.420 nan 0.000 0.275 89 P C -0.717 176.490 177.300 -0.154 0.000 1.266 89 P CA -0.256 62.716 63.100 -0.214 0.000 0.793 89 P CB 0.374 32.081 31.700 0.011 0.000 1.074 90 H N -0.399 118.570 119.070 -0.167 0.000 2.660 90 H HA 0.054 4.610 4.556 -0.000 0.000 0.374 90 H C 0.315 175.556 175.328 -0.144 0.000 1.291 90 H CA 0.259 56.185 56.048 -0.203 0.000 1.437 90 H CB -0.496 29.089 29.762 -0.295 0.000 1.509 90 H HN 0.541 nan 8.280 nan 0.000 0.614 91 H N -1.065 117.918 119.070 -0.146 0.000 2.820 91 H HA -0.134 4.422 4.556 -0.000 0.000 0.295 91 H C -0.672 174.584 175.328 -0.120 0.000 1.187 91 H CA 1.132 57.094 56.048 -0.143 0.000 1.144 91 H CB -2.447 27.179 29.762 -0.226 0.000 1.354 91 H HN 0.658 nan 8.280 nan 0.000 0.395 92 T N 0.633 115.187 114.554 -0.000 0.000 2.991 92 T HA 0.229 4.579 4.350 -0.000 0.000 0.347 92 T C 0.369 175.063 174.700 -0.010 0.000 1.122 92 T CA -0.654 61.437 62.100 -0.016 0.000 1.062 92 T CB 1.953 70.789 68.868 -0.053 0.000 1.043 92 T HN 0.309 nan 8.240 nan 0.000 0.491 93 E N 2.232 122.433 120.200 0.003 0.000 2.413 93 E HA 0.472 4.822 4.350 -0.000 0.000 0.263 93 E C -0.186 176.412 176.600 -0.003 0.000 1.015 93 E CA -0.224 56.175 56.400 -0.002 0.000 0.916 93 E CB 0.519 30.219 29.700 -0.001 0.000 0.947 93 E HN 0.736 nan 8.360 nan 0.000 0.440 97 T N 3.897 118.451 114.554 -0.000 0.000 2.779 97 T HA 0.697 5.047 4.350 -0.000 0.000 0.280 97 T C 0.331 175.022 174.700 -0.016 0.000 0.987 97 T CA 0.053 62.156 62.100 0.004 0.000 0.966 97 T CB 1.725 70.629 68.868 0.060 0.000 0.933 97 T HN 1.133 nan 8.240 nan 0.000 0.442 98 A N 2.993 125.801 122.820 -0.021 0.000 2.444 98 A HA 0.314 4.634 4.320 -0.000 0.000 0.273 98 A C 1.262 178.832 177.584 -0.024 0.000 1.136 98 A CA -0.310 51.713 52.037 -0.024 0.000 0.799 98 A CB 0.150 19.145 19.000 -0.007 0.000 1.081 98 A HN 0.813 nan 8.150 nan 0.000 0.509 99 E N 1.340 121.507 120.200 -0.055 0.000 2.190 99 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 99 E C 1.082 177.653 176.600 -0.049 0.000 0.978 99 E CA 1.515 57.874 56.400 -0.068 0.000 0.839 99 E CB 0.065 29.668 29.700 -0.161 0.000 0.787 99 E HN 0.861 nan 8.360 nan 0.000 0.473 100 T N -1.303 113.223 114.554 -0.046 0.000 2.883 100 T HA 0.338 4.688 4.350 -0.000 0.000 0.284 100 T C -0.213 174.483 174.700 -0.008 0.000 1.041 100 T CA -0.987 61.099 62.100 -0.024 0.000 1.007 100 T CB 1.590 70.441 68.868 -0.029 0.000 1.220 100 T HN -0.352 nan 8.240 nan 0.000 0.552 101 D N 0.670 121.074 120.400 0.007 0.000 2.525 101 D HA 0.384 5.023 4.640 -0.000 0.000 0.235 101 D C -0.543 175.770 176.300 0.022 0.000 1.137 101 D CA 0.238 54.252 54.000 0.022 0.000 0.868 101 D CB 0.463 41.282 40.800 0.032 0.000 1.180 101 D HN 0.513 nan 8.370 nan 0.000 0.465 102 L N 1.535 122.779 121.223 0.035 0.000 2.436 102 L HA 0.308 4.648 4.340 -0.000 0.000 0.268 102 L C -0.788 176.122 176.870 0.068 0.000 0.974 102 L CA -0.494 54.368 54.840 0.036 0.000 0.826 102 L CB 2.089 44.158 42.059 0.017 0.000 1.291 102 L HN 0.289 nan 8.230 nan 0.000 0.406 103 E N 4.558 124.801 120.200 0.073 0.000 2.102 103 E HA 0.406 4.756 4.350 -0.000 0.000 0.263 103 E C -1.773 174.880 176.600 0.089 0.000 0.894 103 E CA -0.691 55.771 56.400 0.102 0.000 0.746 103 E CB 1.210 30.987 29.700 0.128 0.000 1.129 103 E HN 0.601 nan 8.360 nan 0.000 0.416 104 L N 4.023 125.301 121.223 0.091 0.000 2.313 104 L HA 0.638 4.978 4.340 -0.000 0.000 0.283 104 L C -1.053 175.835 176.870 0.030 0.000 1.013 104 L CA -0.335 54.546 54.840 0.069 0.000 0.816 104 L CB 1.527 43.626 42.059 0.068 0.000 1.236 104 L HN 0.533 nan 8.230 nan 0.000 0.419 105 A N 5.094 127.911 122.820 -0.005 0.000 2.276 105 A HA 0.707 5.027 4.320 -0.000 0.000 0.316 105 A C -1.005 176.537 177.584 -0.071 0.000 1.229 105 A CA -0.522 51.442 52.037 -0.122 0.000 0.851 105 A CB 0.967 19.994 19.000 0.045 0.000 1.165 105 A HN 0.517 nan 8.150 nan 0.000 0.513 106 V N 2.685 122.507 119.914 -0.153 0.000 2.313 106 V HA 0.205 4.325 4.120 -0.000 0.000 0.278 106 V C -0.328 175.739 176.094 -0.044 0.000 1.017 106 V CA -0.624 61.649 62.300 -0.044 0.000 0.823 106 V CB 0.477 32.326 31.823 0.043 0.000 1.010 106 V HN 0.949 nan 8.190 nan 0.000 0.443 107 C N 4.538 123.876 119.300 0.063 0.000 2.307 107 C HA 0.765 5.225 4.460 -0.000 0.000 0.340 107 C C 0.800 175.850 174.990 0.099 0.000 1.275 107 C CA -0.527 58.586 59.018 0.159 0.000 1.811 107 C CB 0.016 27.858 27.740 0.171 0.000 2.372 107 C HN 0.943 nan 8.230 nan 0.000 0.531 108 S N 1.889 117.660 115.700 0.118 0.000 2.570 108 S HA 0.966 5.436 4.470 -0.000 0.000 0.286 108 S C -0.801 173.864 174.600 0.107 0.000 1.099 108 S CA -0.393 57.861 58.200 0.091 0.000 0.913 108 S CB 1.980 65.232 63.200 0.087 0.000 1.085 108 S HN 1.484 nan 8.310 nan 0.000 0.480 109 A N 0.989 123.864 122.820 0.091 0.000 2.586 109 A HA 0.883 5.203 4.320 -0.000 0.000 0.290 109 A C -3.412 174.233 177.584 0.102 0.000 1.086 109 A CA -1.628 50.480 52.037 0.119 0.000 0.665 109 A CB 0.376 19.442 19.000 0.110 0.000 1.279 109 A HN 0.588 nan 8.150 nan 0.000 0.423 110 P HA 0.352 nan 4.420 nan 0.000 0.265 110 P C 0.067 177.386 177.300 0.032 0.000 1.193 110 P CA 0.623 63.797 63.100 0.124 0.000 0.765 110 P CB 0.763 32.593 31.700 0.218 0.000 0.823 111 G N 1.732 110.477 108.800 -0.091 0.000 2.461 111 G HA2 0.566 4.526 3.960 -0.000 0.000 0.323 111 G HA3 0.566 4.526 3.960 -0.000 0.000 0.323 111 G C -0.544 173.989 174.900 -0.612 0.000 1.229 111 G CA -0.667 44.228 45.100 -0.342 0.000 0.941 111 G HN 0.524 nan 8.290 nan 0.000 0.477 112 F N 0.035 119.718 119.950 -0.446 0.000 2.995 112 F HA 0.435 4.962 4.527 -0.000 0.000 0.382 112 F C 0.898 176.667 175.800 -0.052 0.000 1.019 112 F CA -0.324 57.432 58.000 -0.406 0.000 1.078 112 F CB -0.039 38.864 39.000 -0.161 0.000 1.192 112 F HN 0.667 nan 8.300 nan 0.000 0.553 113 G N 1.450 110.204 108.800 -0.077 0.000 2.543 113 G HA2 0.497 4.457 3.960 -0.000 0.000 0.267 113 G HA3 0.497 4.457 3.960 -0.000 0.000 0.267 113 G C -0.105 174.922 174.900 0.212 0.000 1.406 113 G CA -0.020 45.151 45.100 0.118 0.000 1.048 113 G HN 0.450 nan 8.290 nan 0.000 0.548 114 E N -0.861 119.424 120.200 0.143 0.000 3.105 114 E HA 0.252 4.602 4.350 -0.000 0.000 0.198 114 E C -0.271 176.387 176.600 0.097 0.000 0.976 114 E CA -0.417 56.057 56.400 0.122 0.000 1.219 114 E CB 0.009 29.777 29.700 0.115 0.000 1.081 114 E HN 0.210 nan 8.360 nan 0.000 0.464 115 L N 2.579 123.868 121.223 0.109 0.000 2.461 115 L HA 0.274 4.614 4.340 -0.000 0.000 0.272 115 L C -1.688 175.281 176.870 0.165 0.000 1.197 115 L CA -1.604 53.301 54.840 0.108 0.000 0.836 115 L CB -0.025 42.072 42.059 0.064 0.000 1.105 115 L HN 0.150 nan 8.230 nan 0.000 0.477 116 P HA 0.140 nan 4.420 nan 0.000 0.278 116 P C -0.624 176.813 177.300 0.228 0.000 1.258 116 P CA -0.497 62.690 63.100 0.146 0.000 0.811 116 P CB 1.001 32.764 31.700 0.105 0.000 1.063 117 V N 2.237 122.259 119.914 0.180 0.000 2.694 117 V HA 0.024 4.144 4.120 -0.000 0.000 0.306 117 V C 1.171 177.419 176.094 0.257 0.000 1.054 117 V CA 0.747 63.168 62.300 0.202 0.000 1.161 117 V CB -0.828 31.107 31.823 0.187 0.000 0.916 117 V HN 0.744 nan 8.190 nan 0.000 0.490 118 R N 3.970 124.617 120.500 0.245 0.000 2.668 118 R HA 0.687 5.027 4.340 -0.000 0.000 0.272 118 R C -1.583 174.706 176.300 -0.019 0.000 1.019 118 R CA -1.105 55.100 56.100 0.175 0.000 0.894 118 R CB 1.350 31.723 30.300 0.122 0.000 1.228 118 R HN 0.445 nan 8.270 nan 0.000 0.460 119 L N 2.811 123.973 121.223 -0.103 0.000 2.380 119 L HA 0.409 4.749 4.340 -0.000 0.000 0.273 119 L C -0.720 176.084 176.870 -0.111 0.000 1.138 119 L CA -0.116 54.558 54.840 -0.276 0.000 0.832 119 L CB 0.828 42.775 42.059 -0.186 0.000 1.124 119 L HN 0.672 nan 8.230 nan 0.000 0.454 120 I N 5.037 125.532 120.570 -0.125 0.000 2.412 120 I HA 0.241 4.411 4.170 -0.000 0.000 0.279 120 I C 0.288 176.300 176.117 -0.175 0.000 1.063 120 I CA -0.332 60.901 61.300 -0.111 0.000 1.193 120 I CB 0.643 38.592 38.000 -0.085 0.000 1.370 120 I HN 0.730 nan 8.210 nan 0.000 0.479 121 S N 5.126 120.698 115.700 -0.213 0.000 2.645 121 S HA 0.421 4.891 4.470 -0.000 0.000 0.266 121 S C -1.774 172.550 174.600 -0.460 0.000 1.258 121 S CA -1.100 56.836 58.200 -0.440 0.000 0.990 121 S CB 1.138 64.163 63.200 -0.293 0.000 0.967 121 S HN 0.239 nan 8.310 nan 0.000 0.556 122 P HA -0.129 nan 4.420 nan 0.000 0.217 122 P C 1.157 178.297 177.300 -0.266 0.000 1.148 122 P CA 1.334 64.181 63.100 -0.422 0.000 0.834 122 P CB -0.056 31.399 31.700 -0.409 0.000 0.783 123 Q N -0.749 118.919 119.800 -0.219 0.000 2.291 123 Q HA -0.137 4.203 4.340 -0.000 0.000 0.205 123 Q C 1.460 177.390 176.000 -0.117 0.000 0.970 123 Q CA 1.264 56.985 55.803 -0.136 0.000 0.876 123 Q CB -0.629 28.052 28.738 -0.095 0.000 0.935 123 Q HN 0.345 nan 8.270 nan 0.000 0.455 124 E N -1.117 119.001 120.200 -0.135 0.000 2.474 124 E HA 0.098 4.448 4.350 -0.000 0.000 0.195 124 E C -0.735 175.799 176.600 -0.111 0.000 1.039 124 E CA -0.038 56.298 56.400 -0.107 0.000 0.881 124 E CB 0.858 30.500 29.700 -0.097 0.000 0.970 124 E HN -0.043 nan 8.360 nan 0.000 0.486 125 V N 1.286 121.117 119.914 -0.139 0.000 2.406 125 V HA 0.415 4.535 4.120 -0.000 0.000 0.272 125 V C 0.777 176.808 176.094 -0.105 0.000 1.043 125 V CA -0.739 61.482 62.300 -0.132 0.000 0.915 125 V CB 1.215 32.923 31.823 -0.191 0.000 0.988 125 V HN 0.193 nan 8.190 nan 0.000 0.466 126 G N 4.287 113.047 108.800 -0.066 0.000 2.358 126 G HA2 0.429 4.389 3.960 -0.000 0.000 0.273 126 G HA3 0.429 4.389 3.960 -0.000 0.000 0.273 126 G C -0.479 174.412 174.900 -0.014 0.000 1.215 126 G CA -0.149 44.928 45.100 -0.039 0.000 0.910 126 G HN 0.548 nan 8.290 nan 0.000 0.467 127 V N 3.643 123.552 119.914 -0.009 0.000 2.394 127 V HA 0.534 4.654 4.120 -0.000 0.000 0.282 127 V C 0.056 176.145 176.094 -0.008 0.000 1.031 127 V CA -0.428 61.889 62.300 0.027 0.000 0.881 127 V CB 0.955 32.782 31.823 0.006 0.000 0.982 127 V HN 1.005 nan 8.190 nan 0.000 0.451 128 E N 3.065 123.227 120.200 -0.064 0.000 2.390 128 E HA 0.610 4.960 4.350 -0.000 0.000 0.277 128 E C -1.676 174.809 176.600 -0.191 0.000 0.939 128 E CA -1.059 55.310 56.400 -0.052 0.000 0.769 128 E CB 1.871 31.585 29.700 0.024 0.000 1.251 128 E HN 0.691 nan 8.360 nan 0.000 0.450 129 H N 0.447 119.541 119.070 0.041 0.000 2.551 129 H HA 0.409 4.965 4.556 -0.000 0.000 0.321 129 H C -0.792 174.566 175.328 0.049 0.000 1.028 129 H CA -0.716 55.353 56.048 0.034 0.000 1.215 129 H CB 1.473 31.250 29.762 0.026 0.000 1.414 129 H HN 0.305 nan 8.280 nan 0.000 0.480 130 R N 2.678 123.260 120.500 0.136 0.000 2.346 130 R HA 0.518 4.858 4.340 -0.000 0.000 0.311 130 R C 0.030 176.402 176.300 0.120 0.000 0.983 130 R CA 0.260 56.435 56.100 0.125 0.000 0.880 130 R CB 0.650 31.020 30.300 0.117 0.000 1.100 130 R HN 0.944 nan 8.270 nan 0.000 0.453 134 R N 1.071 121.600 120.500 0.048 0.000 2.323 134 R HA 0.154 4.494 4.340 -0.000 0.000 0.198 134 R C 1.058 177.402 176.300 0.074 0.000 0.988 134 R CA 0.537 56.665 56.100 0.048 0.000 1.041 134 R CB -0.247 30.073 30.300 0.034 0.000 0.926 134 R HN 0.369 nan 8.270 nan 0.000 0.476 135 N N 0.389 119.142 118.700 0.089 0.000 2.171 135 N HA -0.037 4.703 4.740 -0.000 0.000 0.212 135 N C -0.267 175.309 175.510 0.109 0.000 1.184 135 N CA 0.006 53.131 53.050 0.125 0.000 0.888 135 N CB 0.623 39.183 38.487 0.122 0.000 1.038 135 N HN 0.109 nan 8.380 nan 0.000 0.517 136 Q N 1.086 120.940 119.800 0.089 0.000 2.314 136 Q HA 0.302 4.642 4.340 -0.000 0.000 0.257 136 Q C -0.821 175.244 176.000 0.107 0.000 0.975 136 Q CA -0.318 55.543 55.803 0.097 0.000 0.933 136 Q CB 0.476 29.264 28.738 0.084 0.000 1.195 136 Q HN 0.104 nan 8.270 nan 0.000 0.426 137 R N 2.427 122.992 120.500 0.109 0.000 2.778 137 R HA 0.510 4.850 4.340 -0.000 0.000 0.277 137 R C -1.287 175.043 176.300 0.048 0.000 0.977 137 R CA -0.978 55.169 56.100 0.078 0.000 0.950 137 R CB 1.269 31.601 30.300 0.052 0.000 1.165 137 R HN 0.521 nan 8.270 nan 0.000 0.474 138 L N 1.743 122.960 121.223 -0.010 0.000 2.289 138 L HA 0.499 4.839 4.340 -0.000 0.000 0.285 138 L C -1.188 175.572 176.870 -0.183 0.000 1.049 138 L CA -0.292 54.436 54.840 -0.187 0.000 0.804 138 L CB 1.678 43.584 42.059 -0.254 0.000 1.195 138 L HN 0.364 nan 8.230 nan 0.000 0.428 139 V N 4.950 124.728 119.914 -0.227 0.000 2.487 139 V HA 0.413 4.533 4.120 -0.000 0.000 0.298 139 V C -0.729 175.318 176.094 -0.078 0.000 1.028 139 V CA -0.558 61.638 62.300 -0.174 0.000 0.860 139 V CB 1.545 33.309 31.823 -0.098 0.000 0.991 139 V HN 0.776 nan 8.190 nan 0.000 0.427 140 H N 2.987 122.014 119.070 -0.072 0.000 2.638 140 H HA 0.354 4.910 4.556 -0.000 0.000 0.303 140 H C -0.298 174.968 175.328 -0.104 0.000 1.034 140 H CA -0.580 55.428 56.048 -0.066 0.000 1.225 140 H CB 0.813 30.573 29.762 -0.004 0.000 1.394 140 H HN 0.650 nan 8.280 nan 0.000 0.477 141 N N 4.168 122.875 118.700 0.011 0.000 2.605 141 N HA 0.062 4.802 4.740 -0.000 0.000 0.258 141 N C 0.818 176.290 175.510 -0.064 0.000 1.156 141 N CA -0.139 52.873 53.050 -0.064 0.000 1.008 141 N CB 0.722 39.167 38.487 -0.071 0.000 1.354 141 N HN 0.575 nan 8.380 nan 0.000 0.509 142 I N 0.558 121.091 120.570 -0.063 0.000 2.179 142 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 142 I C 0.499 176.572 176.117 -0.073 0.000 1.088 142 I CA 1.119 62.382 61.300 -0.061 0.000 1.357 142 I CB 0.195 38.173 38.000 -0.037 0.000 1.051 142 I HN 0.382 nan 8.210 nan 0.000 0.409 143 L N 2.096 123.267 121.223 -0.088 0.000 2.457 143 L HA 0.464 4.803 4.340 -0.000 0.000 0.259 143 L C -2.695 174.105 176.870 -0.117 0.000 1.377 143 L CA -1.925 52.860 54.840 -0.092 0.000 0.887 143 L CB 0.640 42.661 42.059 -0.063 0.000 1.085 143 L HN -0.200 nan 8.230 nan 0.000 0.509 144 P HA 0.265 nan 4.420 nan 0.000 0.279 144 P C -0.102 177.149 177.300 -0.082 0.000 1.276 144 P CA -0.139 62.895 63.100 -0.111 0.000 0.801 144 P CB 0.786 32.438 31.700 -0.080 0.000 1.127 145 D N -1.511 118.859 120.400 -0.050 0.000 2.348 145 D HA -0.116 4.524 4.640 -0.000 0.000 0.216 145 D C 1.182 177.468 176.300 -0.025 0.000 0.970 145 D CA 0.938 54.922 54.000 -0.027 0.000 0.889 145 D CB -0.865 39.945 40.800 0.016 0.000 0.912 145 D HN 0.285 nan 8.370 nan 0.000 0.524 146 S N -1.759 113.926 115.700 -0.024 0.000 2.593 146 S HA 0.044 4.514 4.470 -0.000 0.000 0.217 146 S C 0.871 175.444 174.600 -0.045 0.000 0.966 146 S CA -0.319 57.866 58.200 -0.026 0.000 0.914 146 S CB 0.029 63.221 63.200 -0.013 0.000 0.776 146 S HN 0.050 nan 8.310 nan 0.000 0.523 147 Q N 0.570 120.331 119.800 -0.066 0.000 2.306 147 Q HA 0.545 4.885 4.340 -0.000 0.000 0.269 147 Q C -0.708 175.219 176.000 -0.120 0.000 1.053 147 Q CA -0.672 55.077 55.803 -0.091 0.000 0.879 147 Q CB 1.549 30.228 28.738 -0.100 0.000 1.344 147 Q HN 0.334 nan 8.270 nan 0.000 0.464 148 L N 0.927 122.052 121.223 -0.164 0.000 2.290 148 L HA 0.698 5.038 4.340 -0.000 0.000 0.284 148 L C -0.110 176.543 176.870 -0.362 0.000 1.078 148 L CA -0.332 54.380 54.840 -0.212 0.000 0.815 148 L CB 0.918 42.859 42.059 -0.196 0.000 1.162 148 L HN 0.645 nan 8.230 nan 0.000 0.435 149 A N 2.204 124.852 122.820 -0.286 0.000 2.597 149 A HA 0.376 4.696 4.320 -0.000 0.000 0.292 149 A C -0.471 177.015 177.584 -0.164 0.000 1.057 149 A CA -0.630 51.229 52.037 -0.297 0.000 0.674 149 A CB 1.097 19.981 19.000 -0.193 0.000 1.278 149 A HN 0.622 nan 8.150 nan 0.000 0.416 150 D N 0.272 120.563 120.400 -0.181 0.000 2.149 150 D HA 0.052 4.692 4.640 -0.000 0.000 0.201 150 D C 1.372 177.599 176.300 -0.122 0.000 0.972 150 D CA 2.225 56.011 54.000 -0.356 0.000 0.835 150 D CB 0.315 40.528 40.800 -0.980 0.000 0.966 150 D HN 0.356 nan 8.370 nan 0.000 0.476 151 S N -1.146 114.513 115.700 -0.068 0.000 3.084 151 S HA 0.208 4.677 4.470 -0.000 0.000 0.262 151 S C 0.660 175.244 174.600 -0.026 0.000 1.081 151 S CA -0.464 57.738 58.200 0.004 0.000 0.855 151 S CB 1.010 64.249 63.200 0.065 0.000 0.857 151 S HN 0.001 nan 8.310 nan 0.000 0.449 152 L N 2.992 124.209 121.223 -0.008 0.000 2.490 152 L HA 0.282 4.622 4.340 -0.000 0.000 0.274 152 L C -0.925 175.906 176.870 -0.065 0.000 1.201 152 L CA 0.392 55.221 54.840 -0.018 0.000 0.869 152 L CB 0.236 42.322 42.059 0.044 0.000 1.123 152 L HN 0.201 nan 8.230 nan 0.000 0.484 153 L N 4.663 125.820 121.223 -0.110 0.000 2.381 153 L HA 0.630 4.970 4.340 -0.000 0.000 0.274 153 L C -0.942 175.819 176.870 -0.182 0.000 0.988 153 L CA -0.632 54.109 54.840 -0.165 0.000 0.824 153 L CB 2.115 44.040 42.059 -0.224 0.000 1.263 153 L HN 0.243 nan 8.230 nan 0.000 0.410 154 V N 3.740 123.553 119.914 -0.170 0.000 2.686 154 V HA 0.662 4.782 4.120 -0.000 0.000 0.306 154 V C -0.713 175.270 176.094 -0.185 0.000 1.065 154 V CA -0.681 61.526 62.300 -0.154 0.000 0.894 154 V CB 2.635 34.418 31.823 -0.067 0.000 1.004 154 V HN 0.473 nan 8.190 nan 0.000 0.424 155 V N 4.399 124.178 119.914 -0.225 0.000 3.087 155 V HA 0.745 4.864 4.120 -0.000 0.000 0.306 155 V C -1.276 174.665 176.094 -0.256 0.000 1.187 155 V CA -0.330 61.830 62.300 -0.233 0.000 0.999 155 V CB 2.428 34.058 31.823 -0.322 0.000 1.049 155 V HN 1.101 nan 8.190 nan 0.000 0.431 156 E N 4.422 124.473 120.200 -0.247 0.000 2.238 156 E HA 0.804 5.154 4.350 -0.000 0.000 0.267 156 E C -1.896 174.375 176.600 -0.549 0.000 0.887 156 E CA -0.801 55.331 56.400 -0.448 0.000 0.769 156 E CB 2.466 31.997 29.700 -0.282 0.000 1.187 156 E HN 0.423 nan 8.360 nan 0.000 0.416 157 V N 2.671 122.034 119.914 -0.918 0.000 2.709 157 V HA 0.332 4.452 4.120 -0.000 0.000 0.308 157 V C -1.484 174.016 176.094 -0.989 0.000 1.062 157 V CA -0.886 60.920 62.300 -0.823 0.000 0.901 157 V CB 1.396 32.721 31.823 -0.830 0.000 1.003 157 V HN 0.642 nan 8.190 nan 0.000 0.425 158 Y N 1.292 121.316 120.300 -0.459 0.000 2.328 158 Y HA 0.614 5.164 4.550 -0.000 0.000 0.337 158 Y C 0.539 176.348 175.900 -0.151 0.000 0.966 158 Y CA -0.629 57.321 58.100 -0.250 0.000 1.136 158 Y CB 2.078 40.453 38.460 -0.142 0.000 1.170 158 Y HN 0.551 nan 8.280 nan 0.000 0.470 159 T N 4.010 118.587 114.554 0.039 0.000 2.809 159 T HA 0.281 4.631 4.350 -0.000 0.000 0.296 159 T C -0.311 174.472 174.700 0.139 0.000 1.015 159 T CA -1.057 61.093 62.100 0.084 0.000 0.954 159 T CB 0.137 69.063 68.868 0.096 0.000 0.950 159 T HN 0.400 nan 8.240 nan 0.000 0.450 160 N N 2.144 120.920 118.700 0.126 0.000 2.508 160 N HA 0.374 5.114 4.740 -0.000 0.000 0.264 160 N C 0.330 175.893 175.510 0.088 0.000 1.216 160 N CA -0.359 52.760 53.050 0.113 0.000 0.943 160 N CB 0.490 39.030 38.487 0.087 0.000 1.113 160 N HN 0.821 nan 8.380 nan 0.000 0.447 161 A N 0.678 123.542 122.820 0.074 0.000 2.573 161 A HA 0.383 4.703 4.320 -0.000 0.000 0.250 161 A C 1.386 178.981 177.584 0.017 0.000 1.049 161 A CA 0.754 52.818 52.037 0.045 0.000 0.767 161 A CB -0.970 18.031 19.000 0.000 0.000 0.965 161 A HN 1.001 nan 8.150 nan 0.000 0.514 162 G N 0.629 109.434 108.800 0.009 0.000 2.176 162 G HA2 0.223 4.183 3.960 -0.000 0.000 0.232 162 G HA3 0.223 4.183 3.960 -0.000 0.000 0.232 162 G C 0.365 175.266 174.900 0.001 0.000 0.986 162 G CA 0.390 45.485 45.100 -0.008 0.000 0.643 162 G HN 2.204 nan 8.290 nan 0.000 0.522 163 A N -0.335 122.498 122.820 0.023 0.000 2.330 163 A HA 0.908 5.228 4.320 -0.000 0.000 0.329 163 A C 0.179 177.777 177.584 0.023 0.000 1.135 163 A CA 0.405 52.461 52.037 0.032 0.000 0.817 163 A CB 1.247 20.285 19.000 0.064 0.000 1.269 163 A HN 0.767 nan 8.150 nan 0.000 0.469 164 T N 1.619 116.180 114.554 0.012 0.000 2.794 164 T HA 0.627 4.977 4.350 -0.000 0.000 0.280 164 T C 0.197 174.985 174.700 0.147 0.000 0.987 164 T CA -0.214 61.871 62.100 -0.024 0.000 0.993 164 T CB 1.115 69.792 68.868 -0.318 0.000 0.939 164 T HN 1.014 nan 8.240 nan 0.000 0.449 165 S N 0.982 116.808 115.700 0.210 0.000 2.709 165 S HA 0.692 5.162 4.470 -0.000 0.000 0.302 165 S C 0.109 174.926 174.600 0.362 0.000 1.127 165 S CA -0.875 57.513 58.200 0.312 0.000 0.905 165 S CB 1.256 64.650 63.200 0.324 0.000 1.151 165 S HN 0.711 nan 8.310 nan 0.000 0.510 166 S N 0.343 116.276 115.700 0.388 0.000 3.614 166 S HA -0.118 4.352 4.470 -0.000 0.000 0.360 166 S C -0.590 174.170 174.600 0.267 0.000 1.023 166 S CA 1.176 59.558 58.200 0.303 0.000 1.114 166 S CB -1.849 61.501 63.200 0.250 0.000 0.907 166 S HN 0.757 nan 8.310 nan 0.000 0.470 167 W N 0.653 122.006 121.300 0.089 0.000 3.425 167 W HA 0.395 5.055 4.660 -0.000 0.000 0.318 167 W C -3.257 173.292 176.519 0.050 0.000 1.201 167 W CA -2.091 55.275 57.345 0.036 0.000 1.212 167 W CB 1.291 30.746 29.460 -0.009 0.000 1.355 167 W HN -0.085 nan 8.180 nan 0.000 0.515 168 P HA 0.068 nan 4.420 nan 0.000 0.267 168 P C -0.253 176.844 177.300 -0.338 0.000 1.200 168 P CA 0.456 62.824 63.100 -1.220 0.000 0.772 168 P CB 0.484 31.553 31.700 -1.051 0.000 0.855 169 A N 3.364 125.969 122.820 -0.359 0.000 2.567 169 A HA 0.164 4.484 4.320 -0.000 0.000 0.240 169 A C 0.629 178.295 177.584 0.138 0.000 1.053 169 A CA 0.447 52.480 52.037 -0.006 0.000 0.755 169 A CB -0.748 18.256 19.000 0.005 0.000 0.978 169 A HN 0.790 nan 8.150 nan 0.000 0.507 173 D N -0.508 119.917 120.400 0.042 0.000 2.520 173 D HA 0.192 4.832 4.640 -0.000 0.000 0.223 173 D C -0.252 176.190 176.300 0.238 0.000 1.186 173 D CA -0.085 53.966 54.000 0.086 0.000 0.821 173 D CB 0.801 41.601 40.800 -0.001 0.000 1.072 173 D HN 0.310 nan 8.370 nan 0.000 0.518 174 T N 0.299 114.951 114.554 0.163 0.000 3.032 174 T HA 0.664 5.014 4.350 -0.000 0.000 0.312 174 T C -0.737 174.017 174.700 0.091 0.000 1.078 174 T CA -0.686 61.488 62.100 0.123 0.000 1.028 174 T CB 1.823 70.725 68.868 0.055 0.000 1.091 174 T HN 0.206 nan 8.240 nan 0.000 0.457 175 A N 2.743 125.606 122.820 0.072 0.000 2.444 175 A HA 0.541 4.861 4.320 -0.000 0.000 0.287 175 A C -0.003 177.586 177.584 0.009 0.000 1.195 175 A CA -0.233 51.824 52.037 0.034 0.000 0.858 175 A CB -0.484 18.526 19.000 0.017 0.000 1.117 175 A HN 0.696 nan 8.150 nan 0.000 0.521 176 V N 4.044 123.956 119.914 -0.004 0.000 2.357 176 V HA 0.174 4.294 4.120 -0.000 0.000 0.281 176 V C 0.371 176.446 176.094 -0.032 0.000 1.015 176 V CA -0.689 61.601 62.300 -0.016 0.000 0.827 176 V CB 1.005 32.817 31.823 -0.018 0.000 1.018 176 V HN 1.009 nan 8.190 nan 0.000 0.432 177 E N 3.343 123.526 120.200 -0.028 0.000 2.694 177 E HA 0.158 4.508 4.350 -0.000 0.000 0.250 177 E C 1.416 177.987 176.600 -0.048 0.000 0.963 177 E CA 1.266 57.645 56.400 -0.035 0.000 0.949 177 E CB 0.233 29.916 29.700 -0.028 0.000 0.911 177 E HN 1.120 nan 8.360 nan 0.000 0.500 178 G N 3.829 112.592 108.800 -0.061 0.000 2.189 178 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.267 178 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.267 178 G C 0.745 175.578 174.900 -0.112 0.000 0.975 178 G CA 0.677 45.730 45.100 -0.080 0.000 0.644 178 G HN 0.588 nan 8.290 nan 0.000 0.537 179 Q N -0.813 118.919 119.800 -0.113 0.000 2.586 179 Q HA 0.299 4.638 4.340 -0.000 0.000 0.243 179 Q C 0.796 176.688 176.000 -0.179 0.000 0.846 179 Q CA 0.995 56.711 55.803 -0.145 0.000 0.959 179 Q CB 1.027 29.708 28.738 -0.094 0.000 1.227 179 Q HN 0.714 nan 8.270 nan 0.000 0.611 180 E N 0.490 120.621 120.200 -0.115 0.000 2.390 180 E HA 0.390 4.740 4.350 -0.000 0.000 0.277 180 E C -1.348 175.232 176.600 -0.034 0.000 0.939 180 E CA -0.248 56.099 56.400 -0.088 0.000 0.769 180 E CB 2.032 31.707 29.700 -0.042 0.000 1.251 180 E HN 0.091 nan 8.360 nan 0.000 0.450 181 T N -0.396 114.158 114.554 -0.001 0.000 2.924 181 T HA 0.345 4.695 4.350 -0.000 0.000 0.291 181 T C -0.821 173.942 174.700 0.104 0.000 1.045 181 T CA -0.697 61.425 62.100 0.036 0.000 1.015 181 T CB 0.849 69.719 68.868 0.004 0.000 1.103 181 T HN 0.464 nan 8.240 nan 0.000 0.496 182 Y N 2.158 122.447 120.300 -0.018 0.000 2.436 182 Y HA 0.602 5.152 4.550 -0.000 0.000 0.343 182 Y C -1.126 174.728 175.900 -0.077 0.000 1.008 182 Y CA -0.923 57.167 58.100 -0.018 0.000 1.241 182 Y CB 0.152 38.594 38.460 -0.030 0.000 1.153 182 Y HN 0.597 nan 8.280 nan 0.000 0.521 183 L N 6.911 127.850 121.223 -0.473 0.000 2.491 183 L HA 0.327 4.667 4.340 -0.000 0.000 0.267 183 L C -0.604 175.908 176.870 -0.597 0.000 0.971 183 L CA -0.758 53.778 54.840 -0.507 0.000 0.857 183 L CB 1.968 43.818 42.059 -0.348 0.000 1.226 183 L HN 0.637 nan 8.230 nan 0.000 0.408 184 E N 2.386 122.084 120.200 -0.837 0.000 2.398 184 E HA 0.219 4.569 4.350 -0.000 0.000 0.263 184 E C -0.526 175.707 176.600 -0.612 0.000 1.046 184 E CA 0.198 56.044 56.400 -0.923 0.000 0.908 184 E CB 1.111 29.877 29.700 -1.556 0.000 0.963 184 E HN 0.409 nan 8.360 nan 0.000 0.431 185 E N 1.033 120.978 120.200 -0.425 0.000 2.290 185 E HA 0.233 4.583 4.350 -0.000 0.000 0.274 185 E C -1.522 175.106 176.600 0.047 0.000 0.889 185 E CA -0.622 55.670 56.400 -0.179 0.000 0.760 185 E CB 1.382 31.046 29.700 -0.061 0.000 1.206 185 E HN 0.522 nan 8.360 nan 0.000 0.419 186 T N 0.406 114.958 114.554 -0.003 0.000 2.888 186 T HA 0.534 4.884 4.350 -0.000 0.000 0.284 186 T C -0.947 173.670 174.700 -0.138 0.000 1.017 186 T CA -0.547 61.578 62.100 0.042 0.000 1.022 186 T CB 0.781 69.634 68.868 -0.026 0.000 1.013 186 T HN 0.288 nan 8.240 nan 0.000 0.465 187 Y N 1.234 121.411 120.300 -0.206 0.000 2.331 187 Y HA 0.503 5.053 4.550 -0.000 0.000 0.334 187 Y C -0.904 174.895 175.900 -0.169 0.000 0.960 187 Y CA -1.475 56.446 58.100 -0.299 0.000 1.130 187 Y CB 1.695 39.956 38.460 -0.332 0.000 1.164 187 Y HN 0.824 nan 8.280 nan 0.000 0.458 188 Y N 4.670 124.805 120.300 -0.275 0.000 2.402 188 Y HA 0.426 4.976 4.550 -0.000 0.000 0.332 188 Y C -0.674 175.219 175.900 -0.011 0.000 0.960 188 Y CA -0.895 57.171 58.100 -0.058 0.000 1.228 188 Y CB 0.209 38.656 38.460 -0.021 0.000 1.120 188 Y HN 0.589 nan 8.280 nan 0.000 0.491 189 H N 6.401 125.374 119.070 -0.162 0.000 2.467 189 H HA 0.585 5.140 4.556 -0.000 0.000 0.331 189 H C -0.335 174.800 175.328 -0.322 0.000 1.120 189 H CA -0.677 55.264 56.048 -0.177 0.000 1.270 189 H CB 1.301 31.069 29.762 0.010 0.000 1.466 189 H HN 0.545 nan 8.280 nan 0.000 0.504 190 R N 2.251 122.622 120.500 -0.215 0.000 2.771 190 R HA 0.413 4.753 4.340 -0.000 0.000 0.274 190 R C -1.268 174.863 176.300 -0.281 0.000 0.987 190 R CA -0.791 55.255 56.100 -0.089 0.000 0.908 190 R CB 1.592 31.898 30.300 0.010 0.000 1.213 190 R HN 0.389 nan 8.270 nan 0.000 0.468 191 F N 0.217 120.410 119.950 0.404 0.000 2.576 191 F HA 0.398 4.925 4.527 -0.000 0.000 0.313 191 F C 0.187 175.885 175.800 -0.170 0.000 1.078 191 F CA -0.883 57.235 58.000 0.197 0.000 0.921 191 F CB 2.050 41.083 39.000 0.054 0.000 1.232 191 F HN 0.324 nan 8.300 nan 0.000 0.459 192 N N 2.624 121.114 118.700 -0.350 0.000 2.519 192 N HA 0.505 5.245 4.740 -0.000 0.000 0.286 192 N C -3.110 172.338 175.510 -0.102 0.000 1.079 192 N CA -2.208 50.529 53.050 -0.523 0.000 0.878 192 N CB 2.018 39.695 38.487 -1.350 0.000 1.375 192 N HN 0.039 nan 8.380 nan 0.000 0.514 193 P HA 0.167 nan 4.420 nan 0.000 0.270 193 P C -1.931 175.486 177.300 0.196 0.000 1.223 193 P CA -0.978 62.185 63.100 0.104 0.000 0.785 193 P CB 0.406 32.188 31.700 0.137 0.000 0.923 194 P HA -0.152 nan 4.420 nan 0.000 0.226 194 P C 1.012 178.390 177.300 0.130 0.000 1.153 194 P CA 1.319 64.516 63.100 0.163 0.000 0.777 194 P CB -0.127 31.655 31.700 0.137 0.000 0.794 195 Q N 0.185 120.031 119.800 0.077 0.000 2.444 195 Q HA 0.105 4.445 4.340 -0.000 0.000 0.206 195 Q C 0.848 176.660 176.000 -0.313 0.000 0.948 195 Q CA 0.340 56.145 55.803 0.004 0.000 0.946 195 Q CB -0.808 27.971 28.738 0.069 0.000 1.027 195 Q HN 0.009 nan 8.270 nan 0.000 0.513 196 G N 1.429 109.755 108.800 -0.791 0.000 2.653 196 G HA2 0.403 4.363 3.960 -0.000 0.000 0.265 196 G HA3 0.403 4.363 3.960 -0.000 0.000 0.265 196 G C -0.573 173.405 174.900 -1.537 0.000 1.237 196 G CA -0.335 43.717 45.100 -1.748 0.000 0.946 196 G HN 0.407 nan 8.290 nan 0.000 0.522 197 F N -1.865 117.045 119.950 -1.734 0.000 2.685 197 F HA 0.673 5.200 4.527 -0.000 0.000 0.315 197 F C -0.196 175.055 175.800 -0.915 0.000 1.126 197 F CA -1.816 55.108 58.000 -1.793 0.000 0.950 197 F CB 0.779 38.703 39.000 -1.794 0.000 1.360 197 F HN 0.757 nan 8.300 nan 0.000 0.469 198 C N 0.694 119.823 119.300 -0.286 0.000 3.044 198 C HA 0.892 5.352 4.460 -0.000 0.000 0.315 198 C C -1.125 173.911 174.990 0.076 0.000 1.320 198 C CA -1.262 57.759 59.018 0.005 0.000 1.582 198 C CB 1.435 29.321 27.740 0.242 0.000 2.039 198 C HN 1.013 nan 8.230 nan 0.000 0.466 199 L N 1.849 123.098 121.223 0.044 0.000 2.298 199 L HA 0.574 4.914 4.340 -0.000 0.000 0.284 199 L C -0.275 176.576 176.870 -0.032 0.000 1.013 199 L CA 0.026 54.876 54.840 0.017 0.000 0.824 199 L CB 1.261 43.336 42.059 0.027 0.000 1.221 199 L HN 0.850 nan 8.230 nan 0.000 0.418 200 Q N 4.154 123.919 119.800 -0.059 0.000 2.316 200 Q HA 0.465 4.805 4.340 -0.000 0.000 0.264 200 Q C -0.992 174.988 176.000 -0.034 0.000 0.987 200 Q CA -0.765 54.992 55.803 -0.077 0.000 0.852 200 Q CB 2.202 30.847 28.738 -0.156 0.000 1.287 200 Q HN 0.508 nan 8.270 nan 0.000 0.448 201 R N 3.366 123.876 120.500 0.017 0.000 2.437 201 R HA 0.507 4.847 4.340 -0.000 0.000 0.310 201 R C -1.720 174.715 176.300 0.224 0.000 0.955 201 R CA -0.481 55.676 56.100 0.097 0.000 0.851 201 R CB 1.481 31.821 30.300 0.067 0.000 1.161 201 R HN 0.472 nan 8.270 nan 0.000 0.446 202 V N 6.486 126.522 119.914 0.203 0.000 2.357 202 V HA 0.434 4.554 4.120 -0.000 0.000 0.284 202 V C -1.167 175.106 176.094 0.299 0.000 1.018 202 V CA -0.554 61.868 62.300 0.204 0.000 0.841 202 V CB 0.807 32.682 31.823 0.087 0.000 0.991 202 V HN 0.764 nan 8.190 nan 0.000 0.437 203 Y N 1.879 122.255 120.300 0.126 0.000 2.581 203 Y HA 0.798 5.348 4.550 -0.000 0.000 0.337 203 Y C -0.201 175.800 175.900 0.167 0.000 1.108 203 Y CA -1.199 56.987 58.100 0.142 0.000 1.033 203 Y CB 1.188 39.746 38.460 0.164 0.000 1.318 203 Y HN 0.564 nan 8.280 nan 0.000 0.459 204 T N -1.557 113.108 114.554 0.185 0.000 2.927 204 T HA 0.258 4.608 4.350 -0.000 0.000 0.281 204 T C 0.349 175.225 174.700 0.294 0.000 0.998 204 T CA -0.336 61.816 62.100 0.087 0.000 1.019 204 T CB 1.418 70.318 68.868 0.053 0.000 1.061 204 T HN 0.727 nan 8.240 nan 0.000 0.518 205 D N 1.146 121.715 120.400 0.281 0.000 2.133 205 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 205 D C 1.504 177.931 176.300 0.213 0.000 0.997 205 D CA 1.859 56.045 54.000 0.310 0.000 0.840 205 D CB -0.117 40.830 40.800 0.245 0.000 0.947 205 D HN 0.863 nan 8.370 nan 0.000 0.452 206 D N -0.272 120.221 120.400 0.154 0.000 2.349 206 D HA -0.103 4.537 4.640 -0.000 0.000 0.224 206 D C 0.529 176.903 176.300 0.123 0.000 1.029 206 D CA 0.059 54.131 54.000 0.119 0.000 0.879 206 D CB 0.043 40.894 40.800 0.085 0.000 0.906 206 D HN -0.084 nan 8.370 nan 0.000 0.528 207 R N -0.413 120.187 120.500 0.167 0.000 3.953 207 R HA -0.210 4.130 4.340 -0.000 0.000 0.340 207 R C 1.491 177.859 176.300 0.114 0.000 1.195 207 R CA 1.017 57.214 56.100 0.161 0.000 0.929 207 R CB -3.220 27.155 30.300 0.126 0.000 1.402 207 R HN 0.528 nan 8.270 nan 0.000 0.540 208 S N -0.723 115.036 115.700 0.098 0.000 2.419 208 S HA -0.052 4.418 4.470 -0.000 0.000 0.233 208 S C 0.977 175.622 174.600 0.075 0.000 1.016 208 S CA 0.943 59.187 58.200 0.074 0.000 0.974 208 S CB 0.105 63.343 63.200 0.062 0.000 0.786 208 S HN 0.318 nan 8.310 nan 0.000 0.492 209 L N 1.576 122.855 121.223 0.094 0.000 2.333 209 L HA 0.736 5.076 4.340 -0.000 0.000 0.280 209 L C -1.655 175.302 176.870 0.146 0.000 1.004 209 L CA -0.138 54.761 54.840 0.098 0.000 0.820 209 L CB 1.974 44.084 42.059 0.086 0.000 1.247 209 L HN 0.063 nan 8.230 nan 0.000 0.416 210 D N 3.561 124.037 120.400 0.127 0.000 2.362 210 D HA 0.259 4.899 4.640 -0.000 0.000 0.232 210 D C -1.492 174.861 176.300 0.088 0.000 1.329 210 D CA -0.144 53.944 54.000 0.147 0.000 0.944 210 D CB 0.807 41.676 40.800 0.115 0.000 1.471 210 D HN 0.470 nan 8.370 nan 0.000 0.533 211 E N 1.697 121.954 120.200 0.096 0.000 2.199 211 E HA 0.415 4.765 4.350 -0.000 0.000 0.265 211 E C -0.271 176.355 176.600 0.044 0.000 0.882 211 E CA -0.444 55.989 56.400 0.054 0.000 0.759 211 E CB 1.828 31.556 29.700 0.047 0.000 1.148 211 E HN 0.352 nan 8.360 nan 0.000 0.412 215 V N 3.431 123.294 119.914 -0.085 0.000 2.398 215 V HA 0.570 4.690 4.120 -0.000 0.000 0.286 215 V C -0.436 175.615 176.094 -0.072 0.000 1.026 215 V CA -0.306 61.979 62.300 -0.025 0.000 0.868 215 V CB 0.700 32.410 31.823 -0.188 0.000 0.982 215 V HN 0.772 nan 8.190 nan 0.000 0.443 216 Y N 1.632 121.951 120.300 0.031 0.000 2.596 216 Y HA 0.405 4.955 4.550 -0.000 0.000 0.326 216 Y C 0.815 176.900 175.900 0.310 0.000 1.167 216 Y CA -1.102 56.999 58.100 0.001 0.000 1.246 216 Y CB 0.747 39.169 38.460 -0.064 0.000 1.347 216 Y HN 0.596 nan 8.280 nan 0.000 0.515 217 N N 1.389 120.398 118.700 0.515 0.000 2.365 217 N HA -0.031 4.709 4.740 -0.000 0.000 0.265 217 N C -0.142 175.543 175.510 0.291 0.000 1.288 217 N CA 0.833 54.170 53.050 0.479 0.000 0.869 217 N CB -0.035 38.682 38.487 0.385 0.000 1.071 217 N HN 0.613 nan 8.380 nan 0.000 0.480 218 R N -0.384 120.220 120.500 0.174 0.000 3.919 218 R HA -0.177 4.163 4.340 -0.000 0.000 0.412 218 R C -0.909 175.585 176.300 0.322 0.000 1.102 218 R CA 0.793 56.987 56.100 0.157 0.000 1.082 218 R CB -1.739 28.738 30.300 0.294 0.000 1.671 218 R HN 0.596 nan 8.270 nan 0.000 0.540 219 D N 0.320 120.893 120.400 0.290 0.000 2.339 219 D HA 0.342 4.982 4.640 -0.000 0.000 0.245 219 D C 0.166 176.688 176.300 0.371 0.000 1.115 219 D CA -0.061 54.119 54.000 0.301 0.000 0.917 219 D CB 1.245 42.194 40.800 0.250 0.000 1.192 219 D HN -0.151 nan 8.370 nan 0.000 0.428 220 V N 1.855 121.968 119.914 0.332 0.000 2.459 220 V HA 0.378 4.498 4.120 -0.000 0.000 0.295 220 V C 0.434 176.659 176.094 0.219 0.000 1.029 220 V CA -0.630 61.862 62.300 0.319 0.000 0.874 220 V CB 1.905 33.918 31.823 0.316 0.000 0.985 220 V HN 0.267 nan 8.190 nan 0.000 0.438 227 Y N 1.387 121.514 120.300 -0.289 0.000 2.397 227 Y HA 0.435 4.985 4.550 -0.000 0.000 0.335 227 Y C 1.244 177.002 175.900 -0.237 0.000 1.213 227 Y CA 0.361 58.179 58.100 -0.469 0.000 1.391 227 Y CB 0.704 38.614 38.460 -0.917 0.000 1.293 227 Y HN 0.593 nan 8.280 nan 0.000 0.557 228 H N -0.219 118.790 119.070 -0.102 0.000 3.083 228 H HA 0.267 4.823 4.556 -0.000 0.000 0.217 228 H C -3.317 171.969 175.328 -0.070 0.000 1.397 228 H CA -1.904 54.089 56.048 -0.092 0.000 1.248 228 H CB -0.084 29.575 29.762 -0.171 0.000 2.199 228 H HN 0.402 nan 8.280 nan 0.000 0.521 229 P HA 0.102 nan 4.420 nan 0.000 0.272 229 P C 0.271 177.579 177.300 0.013 0.000 1.223 229 P CA -0.337 62.822 63.100 0.098 0.000 0.784 229 P CB 2.292 34.128 31.700 0.225 0.000 0.923 230 V N 1.829 121.768 119.914 0.042 0.000 2.357 230 V HA 0.501 4.621 4.120 -0.000 0.000 0.284 230 V C 0.407 176.516 176.094 0.025 0.000 1.018 230 V CA -0.706 61.625 62.300 0.052 0.000 0.841 230 V CB 1.064 33.005 31.823 0.196 0.000 0.991 230 V HN 0.713 nan 8.190 nan 0.000 0.437 231 A N 3.835 126.638 122.820 -0.029 0.000 2.249 231 A HA 0.716 5.036 4.320 -0.000 0.000 0.314 231 A C 0.481 178.062 177.584 -0.006 0.000 1.290 231 A CA -0.333 51.663 52.037 -0.068 0.000 0.893 231 A CB 0.575 19.493 19.000 -0.136 0.000 1.165 231 A HN 0.897 nan 8.150 nan 0.000 0.530 232 T N 0.252 114.819 114.554 0.021 0.000 2.874 232 T HA 0.656 5.006 4.350 -0.000 0.000 0.281 232 T C 0.001 174.679 174.700 -0.035 0.000 0.994 232 T CA -0.565 61.562 62.100 0.046 0.000 1.015 232 T CB 0.581 69.517 68.868 0.114 0.000 1.028 232 T HN 0.312 nan 8.240 nan 0.000 0.523 233 I N 1.419 121.946 120.570 -0.072 0.000 2.433 233 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 233 I C 0.973 177.045 176.117 -0.074 0.000 1.001 233 I CA -1.202 60.013 61.300 -0.143 0.000 1.119 233 I CB 0.819 38.568 38.000 -0.419 0.000 1.289 233 I HN 1.063 nan 8.210 nan 0.000 0.438 234 A N 4.268 127.037 122.820 -0.085 0.000 2.598 234 A HA 0.367 4.686 4.320 -0.000 0.000 0.239 234 A C 1.345 178.816 177.584 -0.189 0.000 1.032 234 A CA 1.130 53.108 52.037 -0.099 0.000 0.760 234 A CB -0.487 18.462 19.000 -0.085 0.000 0.946 234 A HN 1.503 nan 8.150 nan 0.000 0.512 235 G N 0.988 109.646 108.800 -0.237 0.000 2.268 235 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.240 235 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.240 235 G C -0.067 174.451 174.900 -0.637 0.000 1.010 235 G CA 0.599 45.421 45.100 -0.465 0.000 0.618 235 G HN 1.061 nan 8.290 nan 0.000 0.516 236 Y N 2.423 122.680 120.300 -0.073 0.000 2.447 236 Y HA 0.512 5.062 4.550 -0.000 0.000 0.325 236 Y C -0.152 175.795 175.900 0.079 0.000 0.976 236 Y CA -1.603 56.487 58.100 -0.016 0.000 1.280 236 Y CB 1.021 39.437 38.460 -0.073 0.000 1.104 236 Y HN 0.008 nan 8.280 nan 0.000 0.486 237 D N 2.490 122.989 120.400 0.165 0.000 2.414 237 D HA -0.018 4.622 4.640 -0.000 0.000 0.242 237 D C -0.123 176.350 176.300 0.289 0.000 1.129 237 D CA 0.298 54.406 54.000 0.180 0.000 0.885 237 D CB 0.900 41.769 40.800 0.114 0.000 1.198 237 D HN 0.562 nan 8.370 nan 0.000 0.437 238 N N 1.283 120.157 118.700 0.291 0.000 2.292 238 N HA 0.343 5.083 4.740 -0.000 0.000 0.303 238 N C -1.728 173.863 175.510 0.136 0.000 1.140 238 N CA -0.481 52.652 53.050 0.139 0.000 0.788 238 N CB 1.991 40.557 38.487 0.131 0.000 1.361 238 N HN 0.374 nan 8.380 nan 0.000 0.489 239 Y N 2.497 122.646 120.300 -0.252 0.000 2.504 239 Y HA 0.498 5.048 4.550 -0.000 0.000 0.344 239 Y C -1.793 173.801 175.900 -0.511 0.000 1.023 239 Y CA -0.694 57.030 58.100 -0.627 0.000 1.020 239 Y CB 1.013 38.879 38.460 -0.989 0.000 1.282 239 Y HN 0.518 nan 8.280 nan 0.000 0.454 240 Y N 4.627 124.175 120.300 -1.254 0.000 2.513 240 Y HA 0.682 5.232 4.550 -0.000 0.000 0.340 240 Y C -2.338 172.821 175.900 -1.236 0.000 1.055 240 Y CA -1.836 55.585 58.100 -1.131 0.000 1.020 240 Y CB 1.124 39.047 38.460 -0.894 0.000 1.301 240 Y HN 0.701 nan 8.280 nan 0.000 0.453 241 L N 3.665 124.543 121.223 -0.575 0.000 2.287 241 L HA 0.582 4.922 4.340 -0.000 0.000 0.287 241 L C -1.485 175.170 176.870 -0.359 0.000 1.022 241 L CA -0.420 54.212 54.840 -0.346 0.000 0.814 241 L CB 0.946 43.028 42.059 0.038 0.000 1.217 241 L HN 0.842 nan 8.230 nan 0.000 0.420 242 N N 3.217 121.684 118.700 -0.388 0.000 2.361 242 N HA 0.747 5.487 4.740 -0.000 0.000 0.302 242 N C -1.092 174.215 175.510 -0.338 0.000 1.074 242 N CA -0.775 51.995 53.050 -0.468 0.000 0.850 242 N CB 2.252 40.412 38.487 -0.545 0.000 1.228 242 N HN 0.363 nan 8.380 nan 0.000 0.491 246 G N -0.650 107.773 108.800 -0.629 0.000 2.561 246 G HA2 0.691 4.650 3.960 -0.000 0.000 0.310 246 G HA3 0.691 4.650 3.960 -0.000 0.000 0.310 246 G C -2.542 171.826 174.900 -0.888 0.000 1.292 246 G CA 0.142 44.635 45.100 -1.013 0.000 0.811 246 G HN 0.592 nan 8.290 nan 0.000 0.482 247 P HA 0.118 nan 4.420 nan 0.000 0.223 247 P C 0.283 177.551 177.300 -0.053 0.000 1.151 247 P CA 0.670 63.705 63.100 -0.109 0.000 0.787 247 P CB 0.494 32.212 31.700 0.030 0.000 0.788 248 L N -0.330 120.850 121.223 -0.072 0.000 2.372 248 L HA 0.456 4.796 4.340 -0.000 0.000 0.274 248 L C 0.212 177.056 176.870 -0.043 0.000 0.988 248 L CA -1.240 53.580 54.840 -0.032 0.000 0.833 248 L CB 1.509 43.555 42.059 -0.022 0.000 1.236 248 L HN -0.280 nan 8.230 nan 0.000 0.410 252 R N 5.233 125.589 120.500 -0.241 0.000 2.513 252 R HA 0.684 5.024 4.340 -0.000 0.000 0.301 252 R C -0.839 175.221 176.300 -0.401 0.000 0.968 252 R CA -0.735 55.088 56.100 -0.461 0.000 0.872 252 R CB 1.706 31.836 30.300 -0.283 0.000 1.177 252 R HN 0.222 nan 8.270 nan 0.000 0.444 253 F N -1.503 118.110 119.950 -0.562 0.000 2.640 253 F HA 0.683 5.210 4.527 -0.000 0.000 0.324 253 F C -0.679 174.863 175.800 -0.429 0.000 1.077 253 F CA -1.118 56.616 58.000 -0.443 0.000 0.965 253 F CB 1.548 40.193 39.000 -0.592 0.000 1.351 253 F HN 0.088 nan 8.300 nan 0.000 0.487 254 T N 1.364 115.932 114.554 0.022 0.000 2.807 254 T HA 0.239 4.589 4.350 -0.000 0.000 0.279 254 T C -1.193 173.637 174.700 0.217 0.000 0.993 254 T CA -0.275 61.841 62.100 0.028 0.000 0.970 254 T CB 0.874 69.779 68.868 0.061 0.000 0.950 254 T HN 0.455 nan 8.240 nan 0.000 0.441 255 W N 2.466 123.910 121.300 0.240 0.000 2.272 255 W HA 0.251 4.911 4.660 -0.000 0.000 0.318 255 W C 0.856 177.411 176.519 0.061 0.000 1.255 255 W CA -0.863 56.572 57.345 0.150 0.000 1.200 255 W CB 0.281 29.772 29.460 0.052 0.000 1.170 255 W HN 0.743 nan 8.180 nan 0.000 0.549 256 E N 1.708 121.975 120.200 0.112 0.000 2.417 256 E HA 0.077 4.427 4.350 -0.000 0.000 0.261 256 E C 1.424 177.957 176.600 -0.111 0.000 1.000 256 E CA 0.696 56.947 56.400 -0.248 0.000 0.919 256 E CB 1.030 30.245 29.700 -0.809 0.000 0.955 256 E HN 0.624 nan 8.360 nan 0.000 0.455 257 E N 4.020 124.188 120.200 -0.054 0.000 2.110 257 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 257 E C 1.511 178.053 176.600 -0.096 0.000 0.988 257 E CA 2.016 58.398 56.400 -0.030 0.000 0.804 257 E CB -0.796 28.909 29.700 0.009 0.000 0.745 257 E HN 0.796 nan 8.360 nan 0.000 0.458 258 N N -0.392 118.165 118.700 -0.239 0.000 2.289 258 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 258 N C 1.382 176.778 175.510 -0.191 0.000 1.016 258 N CA 1.185 54.064 53.050 -0.285 0.000 0.872 258 N CB 0.045 38.247 38.487 -0.474 0.000 0.973 258 N HN 0.545 nan 8.380 nan 0.000 0.433 259 H N -1.402 117.655 119.070 -0.023 0.000 2.652 259 H HA 0.363 4.919 4.556 -0.000 0.000 0.274 259 H C 1.486 176.451 175.328 -0.605 0.000 1.021 259 H CA 0.158 56.032 56.048 -0.291 0.000 1.187 259 H CB 0.115 29.558 29.762 -0.532 0.000 1.505 259 H HN 0.164 nan 8.280 nan 0.000 0.530 260 A N 2.395 125.040 122.820 -0.292 0.000 1.978 260 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 260 A C 2.116 179.441 177.584 -0.433 0.000 1.170 260 A CA 1.175 52.953 52.037 -0.432 0.000 0.636 260 A CB -1.081 17.809 19.000 -0.184 0.000 0.810 260 A HN 0.684 nan 8.150 nan 0.000 0.448 261 W N 0.163 121.325 121.300 -0.229 0.000 2.387 261 W HA -0.159 4.501 4.660 -0.000 0.000 0.272 261 W C 1.208 177.618 176.519 -0.181 0.000 1.224 261 W CA 1.028 58.270 57.345 -0.171 0.000 1.210 261 W CB -1.031 28.372 29.460 -0.094 0.000 1.125 261 W HN 0.328 nan 8.180 nan 0.000 0.572 262 I N 1.894 121.763 120.570 -1.167 0.000 2.614 262 I HA -0.293 3.877 4.170 -0.000 0.000 0.258 262 I C 2.134 177.912 176.117 -0.565 0.000 1.189 262 I CA 1.153 61.813 61.300 -1.067 0.000 1.462 262 I CB -0.684 36.608 38.000 -1.179 0.000 1.092 262 I HN -0.037 nan 8.210 nan 0.000 0.442 263 N N 0.495 118.851 118.700 -0.573 0.000 2.331 263 N HA -0.029 4.711 4.740 -0.000 0.000 0.180 263 N C 1.021 176.390 175.510 -0.234 0.000 1.019 263 N CA 0.542 53.327 53.050 -0.442 0.000 0.881 263 N CB -0.023 38.044 38.487 -0.700 0.000 0.972 263 N HN 0.227 nan 8.380 nan 0.000 0.435 264 S N 0.000 115.599 115.700 -0.168 0.000 2.498 264 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 264 S CA 0.000 58.168 58.200 -0.054 0.000 1.107 264 S CB 0.000 63.203 63.200 0.006 0.000 0.593 264 S HN 0.000 nan 8.310 nan 0.000 0.517