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 1v00_1_B DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNNDLTL QGAAIITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYTKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG VFNNSKQDNS YQTLAVEFDT FSNPWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKILL AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV GLSGATGAQR DAAETHDVYS WSFHASLPET 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.114 176.094 0.033 0.000 1.182 1 V CA 0.000 62.312 62.300 0.020 0.000 1.235 1 V CB 0.000 31.835 31.823 0.020 0.000 1.184 2 E N 2.663 122.878 120.200 0.025 0.000 2.200 2 E HA 0.668 5.018 4.350 -0.000 0.000 0.283 2 E C -0.098 176.521 176.600 0.033 0.000 1.015 2 E CA -0.285 56.146 56.400 0.051 0.000 0.819 2 E CB 1.917 31.658 29.700 0.069 0.000 1.081 2 E HN 0.842 nan 8.360 nan 0.000 0.397 3 T N 0.612 115.203 114.554 0.061 0.000 2.906 3 T HA 0.747 5.097 4.350 -0.000 0.000 0.295 3 T C -0.489 174.267 174.700 0.093 0.000 1.075 3 T CA -0.828 61.295 62.100 0.039 0.000 1.005 3 T CB 1.301 70.219 68.868 0.082 0.000 1.136 3 T HN 0.441 nan 8.240 nan 0.000 0.498 4 I N 1.320 121.935 120.570 0.076 0.000 2.775 4 I HA 0.664 4.834 4.170 -0.000 0.000 0.295 4 I C -1.449 174.768 176.117 0.167 0.000 1.287 4 I CA -0.347 61.057 61.300 0.173 0.000 1.029 4 I CB 2.081 40.234 38.000 0.255 0.000 1.282 4 I HN 1.224 nan 8.210 nan 0.000 0.426 5 S N 5.463 121.271 115.700 0.180 0.000 2.552 5 S HA 0.810 5.280 4.470 -0.000 0.000 0.272 5 S C -1.243 173.374 174.600 0.028 0.000 1.150 5 S CA -0.690 57.554 58.200 0.073 0.000 0.849 5 S CB 1.902 65.189 63.200 0.145 0.000 1.113 5 S HN 0.868 nan 8.310 nan 0.000 0.458 6 F N -1.515 118.327 119.950 -0.181 0.000 2.668 6 F HA 0.900 5.427 4.527 0.000 0.000 0.309 6 F C -0.864 174.720 175.800 -0.360 0.000 1.117 6 F CA -0.754 57.030 58.000 -0.360 0.000 0.951 6 F CB 1.431 40.044 39.000 -0.645 0.000 1.323 6 F HN 0.832 nan 8.300 nan 0.000 0.451 7 S N 1.802 117.410 115.700 -0.154 0.000 2.689 7 S HA 0.698 5.168 4.470 -0.000 0.000 0.274 7 S C -2.118 172.320 174.600 -0.270 0.000 1.176 7 S CA -0.384 57.744 58.200 -0.120 0.000 1.014 7 S CB 0.301 63.441 63.200 -0.100 0.000 1.071 7 S HN 0.563 nan 8.310 nan 0.000 0.478 8 F N 3.604 123.629 119.950 0.125 0.000 2.347 8 F HA 0.307 4.834 4.527 -0.000 0.000 0.366 8 F C 1.629 177.356 175.800 -0.122 0.000 1.107 8 F CA -0.681 57.298 58.000 -0.035 0.000 1.058 8 F CB 1.763 40.682 39.000 -0.135 0.000 1.236 8 F HN 0.670 nan 8.300 nan 0.000 0.456 9 S N 0.512 116.237 115.700 0.042 0.000 2.481 9 S HA 0.022 4.492 4.470 -0.000 0.000 0.231 9 S C 0.319 174.904 174.600 -0.025 0.000 0.996 9 S CA 0.535 58.748 58.200 0.022 0.000 0.942 9 S CB -0.332 62.881 63.200 0.022 0.000 0.768 9 S HN 0.694 nan 8.310 nan 0.000 0.520 10 E N -0.485 119.651 120.200 -0.107 0.000 2.422 10 E HA 0.441 4.791 4.350 -0.000 0.000 0.280 10 E C -1.816 174.611 176.600 -0.289 0.000 1.091 10 E CA -0.897 55.399 56.400 -0.174 0.000 0.849 10 E CB 0.098 29.815 29.700 0.028 0.000 1.353 10 E HN 0.147 nan 8.360 nan 0.000 0.449 11 F N 0.525 120.579 119.950 0.173 0.000 2.507 11 F HA 0.480 5.007 4.527 -0.000 0.000 0.327 11 F C 0.298 176.152 175.800 0.089 0.000 1.068 11 F CA -0.653 57.406 58.000 0.099 0.000 0.965 11 F CB 1.781 40.784 39.000 0.005 0.000 1.192 11 F HN 0.458 nan 8.300 nan 0.000 0.476 12 E N 1.220 121.583 120.200 0.271 0.000 2.275 12 E HA 0.514 4.864 4.350 -0.000 0.000 0.270 12 E C -3.136 173.538 176.600 0.123 0.000 0.882 12 E CA -2.570 53.933 56.400 0.171 0.000 0.758 12 E CB 1.906 31.696 29.700 0.150 0.000 1.195 12 E HN 0.157 nan 8.360 nan 0.000 0.419 13 P HA 0.050 nan 4.420 nan 0.000 0.264 13 P C 0.778 178.106 177.300 0.046 0.000 1.183 13 P CA 1.574 64.704 63.100 0.049 0.000 0.763 13 P CB 0.653 32.377 31.700 0.040 0.000 0.807 14 G N 1.993 110.810 108.800 0.028 0.000 2.225 14 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 14 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 14 G C 0.432 175.355 174.900 0.038 0.000 0.988 14 G CA -0.041 45.075 45.100 0.026 0.000 0.625 14 G HN 0.769 nan 8.290 nan 0.000 0.527 15 N N 1.350 120.089 118.700 0.064 0.000 2.438 15 N HA 0.114 4.854 4.740 -0.000 0.000 0.267 15 N C 1.039 176.588 175.510 0.066 0.000 1.222 15 N CA 0.266 53.374 53.050 0.096 0.000 0.930 15 N CB 0.119 38.715 38.487 0.182 0.000 1.083 15 N HN 0.273 nan 8.380 nan 0.000 0.476 16 N N 2.684 121.414 118.700 0.049 0.000 2.609 16 N HA -0.087 4.653 4.740 -0.000 0.000 0.190 16 N C -0.154 175.348 175.510 -0.014 0.000 1.157 16 N CA 0.467 53.521 53.050 0.007 0.000 0.918 16 N CB 0.212 38.698 38.487 -0.003 0.000 0.978 16 N HN 0.644 nan 8.380 nan 0.000 0.448 17 D N 0.338 120.771 120.400 0.055 0.000 2.355 17 D HA 0.094 4.734 4.640 -0.000 0.000 0.218 17 D C 0.378 176.663 176.300 -0.024 0.000 1.004 17 D CA 0.402 54.423 54.000 0.034 0.000 0.880 17 D CB 0.867 41.861 40.800 0.322 0.000 0.911 17 D HN 0.227 nan 8.370 nan 0.000 0.528 18 L N 0.097 121.306 121.223 -0.024 0.000 2.386 18 L HA 0.310 4.650 4.340 -0.000 0.000 0.271 18 L C -0.202 176.620 176.870 -0.080 0.000 0.993 18 L CA -0.465 54.332 54.840 -0.072 0.000 0.819 18 L CB 2.579 44.549 42.059 -0.148 0.000 1.294 18 L HN -0.362 nan 8.230 nan 0.000 0.414 19 T N 3.840 118.348 114.554 -0.077 0.000 2.767 19 T HA 0.560 4.910 4.350 -0.000 0.000 0.284 19 T C -0.220 174.434 174.700 -0.076 0.000 0.973 19 T CA -0.383 61.674 62.100 -0.073 0.000 0.996 19 T CB 0.898 69.727 68.868 -0.066 0.000 0.927 19 T HN 0.255 nan 8.240 nan 0.000 0.456 20 L N 3.906 125.081 121.223 -0.081 0.000 2.282 20 L HA 0.501 4.840 4.340 -0.000 0.000 0.288 20 L C 0.287 177.111 176.870 -0.076 0.000 1.033 20 L CA -0.720 54.065 54.840 -0.093 0.000 0.807 20 L CB 1.217 43.217 42.059 -0.099 0.000 1.209 20 L HN 0.508 nan 8.230 nan 0.000 0.423 21 Q N 1.442 121.195 119.800 -0.078 0.000 2.387 21 Q HA 0.629 4.969 4.340 -0.000 0.000 0.273 21 Q C 0.475 176.425 176.000 -0.083 0.000 1.089 21 Q CA -0.301 55.459 55.803 -0.072 0.000 0.824 21 Q CB 2.547 31.249 28.738 -0.060 0.000 1.367 21 Q HN 0.801 nan 8.270 nan 0.000 0.443 22 G N 1.211 109.962 108.800 -0.082 0.000 2.583 22 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.292 22 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.292 22 G C 0.610 175.460 174.900 -0.083 0.000 1.203 22 G CA 0.320 45.367 45.100 -0.089 0.000 0.987 22 G HN 0.863 nan 8.290 nan 0.000 0.554 23 A N 0.479 123.249 122.820 -0.084 0.000 2.206 23 A HA 0.649 4.969 4.320 -0.000 0.000 0.211 23 A C 1.817 179.358 177.584 -0.071 0.000 1.158 23 A CA 1.692 53.685 52.037 -0.072 0.000 0.761 23 A CB -0.754 18.207 19.000 -0.065 0.000 0.801 23 A HN 2.455 nan 8.150 nan 0.000 0.473 24 A N 0.692 123.459 122.820 -0.088 0.000 2.567 24 A HA 0.434 4.754 4.320 -0.000 0.000 0.240 24 A C 0.261 177.786 177.584 -0.100 0.000 1.053 24 A CA 0.666 52.639 52.037 -0.106 0.000 0.755 24 A CB -0.658 18.261 19.000 -0.135 0.000 0.978 24 A HN 1.168 nan 8.150 nan 0.000 0.507 25 I N -0.727 119.781 120.570 -0.102 0.000 2.994 25 I HA 0.704 4.874 4.170 -0.000 0.000 0.306 25 I C -1.071 174.988 176.117 -0.097 0.000 1.195 25 I CA -1.145 60.105 61.300 -0.083 0.000 1.001 25 I CB 2.206 40.176 38.000 -0.049 0.000 1.244 25 I HN 0.423 nan 8.210 nan 0.000 0.437 26 I N 3.617 124.144 120.570 -0.070 0.000 2.355 26 I HA 0.286 4.456 4.170 -0.000 0.000 0.288 26 I C 0.616 176.740 176.117 0.013 0.000 0.999 26 I CA -0.532 60.743 61.300 -0.042 0.000 1.163 26 I CB 2.035 40.021 38.000 -0.025 0.000 1.316 26 I HN 0.794 nan 8.210 nan 0.000 0.454 27 T N 2.087 116.661 114.554 0.034 0.000 2.802 27 T HA 0.057 4.407 4.350 -0.000 0.000 0.305 27 T C 0.958 175.700 174.700 0.071 0.000 1.053 27 T CA -0.453 61.678 62.100 0.051 0.000 1.058 27 T CB 1.123 70.029 68.868 0.063 0.000 0.988 27 T HN 0.463 nan 8.240 nan 0.000 0.539 28 Q N 0.639 120.476 119.800 0.063 0.000 2.291 28 Q HA -0.068 4.272 4.340 -0.000 0.000 0.206 28 Q C 2.517 178.565 176.000 0.081 0.000 0.976 28 Q CA 1.706 57.548 55.803 0.065 0.000 0.875 28 Q CB -0.558 28.211 28.738 0.052 0.000 0.927 28 Q HN 0.964 nan 8.270 nan 0.000 0.450 29 S N -1.634 114.121 115.700 0.091 0.000 2.603 29 S HA 0.195 4.665 4.470 -0.000 0.000 0.220 29 S C 1.293 175.977 174.600 0.140 0.000 0.967 29 S CA 0.566 58.830 58.200 0.106 0.000 0.920 29 S CB 0.274 63.540 63.200 0.109 0.000 0.773 29 S HN 0.415 nan 8.310 nan 0.000 0.529 30 G N 0.076 108.970 108.800 0.157 0.000 2.131 30 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.223 30 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.223 30 G C -0.133 174.951 174.900 0.307 0.000 0.990 30 G CA -0.090 45.137 45.100 0.212 0.000 0.671 30 G HN 0.639 nan 8.290 nan 0.000 0.521 31 V N 0.863 120.923 119.914 0.244 0.000 2.483 31 V HA 0.694 4.814 4.120 -0.000 0.000 0.295 31 V C 0.369 176.506 176.094 0.072 0.000 1.035 31 V CA -0.902 61.524 62.300 0.209 0.000 0.896 31 V CB 1.797 33.696 31.823 0.127 0.000 0.986 31 V HN 0.470 nan 8.190 nan 0.000 0.447 32 L N 4.985 126.176 121.223 -0.054 0.000 2.268 32 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 32 L C 0.136 176.874 176.870 -0.219 0.000 1.064 32 L CA 0.357 55.004 54.840 -0.321 0.000 0.824 32 L CB 0.720 42.272 42.059 -0.846 0.000 1.202 32 L HN 0.701 nan 8.230 nan 0.000 0.433 33 Q N 5.176 124.890 119.800 -0.142 0.000 2.441 33 Q HA 0.212 4.552 4.340 -0.000 0.000 0.234 33 Q C 0.962 176.909 176.000 -0.087 0.000 1.078 33 Q CA -0.168 55.585 55.803 -0.084 0.000 0.907 33 Q CB 1.110 29.825 28.738 -0.038 0.000 1.269 33 Q HN 0.815 nan 8.270 nan 0.000 0.502 34 L N 0.920 122.092 121.223 -0.084 0.000 2.042 34 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 34 L C 1.203 178.048 176.870 -0.042 0.000 1.076 34 L CA 1.151 55.936 54.840 -0.092 0.000 0.749 34 L CB -0.340 41.658 42.059 -0.101 0.000 0.893 34 L HN 0.563 nan 8.230 nan 0.000 0.432 35 T N -2.869 111.711 114.554 0.042 0.000 2.885 35 T HA 0.282 4.632 4.350 -0.000 0.000 0.285 35 T C -0.311 174.419 174.700 0.050 0.000 1.019 35 T CA -0.954 61.186 62.100 0.067 0.000 1.010 35 T CB 2.264 71.256 68.868 0.207 0.000 1.022 35 T HN -0.039 nan 8.240 nan 0.000 0.466 36 K N 1.965 122.381 120.400 0.025 0.000 2.511 36 K HA 0.098 4.418 4.320 -0.000 0.000 0.280 36 K C -0.572 176.054 176.600 0.044 0.000 1.008 36 K CA -0.150 56.147 56.287 0.018 0.000 1.050 36 K CB 0.137 32.634 32.500 -0.005 0.000 0.889 36 K HN 0.490 nan 8.250 nan 0.000 0.484 37 I N 4.549 125.141 120.570 0.036 0.000 2.355 37 I HA 0.142 4.312 4.170 -0.000 0.000 0.288 37 I C 0.138 176.282 176.117 0.045 0.000 0.999 37 I CA -0.649 60.679 61.300 0.048 0.000 1.163 37 I CB 0.989 39.012 38.000 0.039 0.000 1.316 37 I HN 0.727 nan 8.210 nan 0.000 0.454 38 N N 4.710 123.446 118.700 0.061 0.000 2.340 38 N HA 0.041 4.781 4.740 -0.000 0.000 0.236 38 N C 1.028 176.566 175.510 0.048 0.000 1.296 38 N CA -0.340 52.744 53.050 0.057 0.000 0.896 38 N CB 0.907 39.443 38.487 0.081 0.000 1.127 38 N HN 0.495 nan 8.380 nan 0.000 0.442 39 Q N 0.763 120.588 119.800 0.041 0.000 2.135 39 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 39 Q C 1.291 177.314 176.000 0.039 0.000 0.981 39 Q CA 1.323 57.147 55.803 0.035 0.000 0.856 39 Q CB -0.317 28.439 28.738 0.030 0.000 0.902 39 Q HN 0.637 nan 8.270 nan 0.000 0.425 40 N N 0.131 118.859 118.700 0.047 0.000 2.588 40 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 40 N C 1.097 176.633 175.510 0.044 0.000 1.094 40 N CA 1.433 54.512 53.050 0.048 0.000 0.921 40 N CB -0.420 38.105 38.487 0.063 0.000 0.959 40 N HN 0.366 nan 8.380 nan 0.000 0.448 41 G N -1.465 107.362 108.800 0.044 0.000 2.205 41 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.261 41 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.261 41 G C -0.021 174.900 174.900 0.034 0.000 0.980 41 G CA 0.534 45.656 45.100 0.036 0.000 0.632 41 G HN 0.293 nan 8.290 nan 0.000 0.533 42 M N 1.686 121.319 119.600 0.055 0.000 2.314 42 M HA 0.384 4.864 4.480 -0.000 0.000 0.342 42 M C -2.185 174.181 176.300 0.109 0.000 1.171 42 M CA -2.718 52.621 55.300 0.065 0.000 1.098 42 M CB 0.748 33.429 32.600 0.135 0.000 1.559 42 M HN 0.014 nan 8.290 nan 0.000 0.459 43 P HA 0.256 nan 4.420 nan 0.000 0.276 43 P C -1.071 176.372 177.300 0.239 0.000 1.235 43 P CA -0.292 62.896 63.100 0.146 0.000 0.772 43 P CB 0.499 32.265 31.700 0.110 0.000 0.871 44 A N 5.465 128.396 122.820 0.185 0.000 2.340 44 A HA 0.516 4.835 4.320 -0.000 0.000 0.268 44 A C 0.349 178.074 177.584 0.234 0.000 1.100 44 A CA -0.780 51.378 52.037 0.202 0.000 0.803 44 A CB 0.161 19.204 19.000 0.071 0.000 1.043 44 A HN 0.666 nan 8.150 nan 0.000 0.488 45 W N 0.537 121.875 121.300 0.063 0.000 2.116 45 W HA 0.468 5.128 4.660 0.000 0.000 0.374 45 W C -0.239 176.325 176.519 0.074 0.000 1.445 45 W CA -0.244 57.134 57.345 0.056 0.000 1.582 45 W CB -0.538 28.920 29.460 -0.004 0.000 1.263 45 W HN 0.839 nan 8.180 nan 0.000 0.683 46 D N 0.253 120.729 120.400 0.126 0.000 2.708 46 D HA -0.223 4.417 4.640 -0.000 0.000 0.236 46 D C -0.882 175.351 176.300 -0.111 0.000 1.146 46 D CA 1.411 55.394 54.000 -0.028 0.000 0.662 46 D CB -1.020 39.432 40.800 -0.581 0.000 1.059 46 D HN 0.527 nan 8.370 nan 0.000 0.428 47 S N -0.620 115.072 115.700 -0.014 0.000 2.503 47 S HA 0.798 5.268 4.470 -0.000 0.000 0.301 47 S C -0.682 173.889 174.600 -0.048 0.000 1.087 47 S CA -0.174 57.997 58.200 -0.049 0.000 1.042 47 S CB 1.719 64.911 63.200 -0.013 0.000 1.043 47 S HN 0.173 nan 8.310 nan 0.000 0.489 48 T N 2.814 117.313 114.554 -0.093 0.000 2.991 48 T HA 0.701 5.051 4.350 -0.000 0.000 0.303 48 T C -0.312 174.318 174.700 -0.117 0.000 1.015 48 T CA -0.674 61.355 62.100 -0.119 0.000 1.007 48 T CB 1.431 70.206 68.868 -0.155 0.000 1.034 48 T HN 0.830 nan 8.240 nan 0.000 0.446 49 G N 2.289 111.015 108.800 -0.123 0.000 2.659 49 G HA2 0.803 4.763 3.960 -0.000 0.000 0.296 49 G HA3 0.803 4.763 3.960 -0.000 0.000 0.296 49 G C -1.397 173.423 174.900 -0.132 0.000 1.369 49 G CA -0.933 44.097 45.100 -0.117 0.000 0.937 49 G HN 0.640 nan 8.290 nan 0.000 0.485 50 R N -0.549 119.882 120.500 -0.115 0.000 2.795 50 R HA 0.817 5.157 4.340 -0.000 0.000 0.268 50 R C -1.431 174.814 176.300 -0.092 0.000 1.041 50 R CA -0.933 55.116 56.100 -0.085 0.000 0.927 50 R CB 2.177 32.465 30.300 -0.020 0.000 1.235 50 R HN 0.549 nan 8.270 nan 0.000 0.463 51 T N 0.829 115.332 114.554 -0.084 0.000 2.933 51 T HA 0.613 4.963 4.350 -0.000 0.000 0.305 51 T C -1.577 173.105 174.700 -0.029 0.000 1.092 51 T CA -0.601 61.439 62.100 -0.100 0.000 1.008 51 T CB 1.028 69.775 68.868 -0.201 0.000 1.102 51 T HN 0.346 nan 8.240 nan 0.000 0.469 52 L N 3.867 125.095 121.223 0.008 0.000 2.386 52 L HA 0.534 4.874 4.340 -0.000 0.000 0.271 52 L C -0.934 175.983 176.870 0.079 0.000 0.993 52 L CA -1.304 53.554 54.840 0.030 0.000 0.819 52 L CB 1.910 43.960 42.059 -0.016 0.000 1.294 52 L HN 0.673 nan 8.230 nan 0.000 0.414 53 Y N 1.133 121.411 120.300 -0.037 0.000 2.425 53 Y HA 0.001 4.551 4.550 0.000 0.000 0.331 53 Y C 1.566 177.402 175.900 -0.108 0.000 1.157 53 Y CA 0.007 57.996 58.100 -0.186 0.000 1.372 53 Y CB 1.349 39.597 38.460 -0.354 0.000 1.253 53 Y HN 0.771 nan 8.280 nan 0.000 0.536 54 T N 1.032 115.220 114.554 -0.611 0.000 3.007 54 T HA 0.036 4.386 4.350 -0.000 0.000 0.270 54 T C 0.259 174.720 174.700 -0.397 0.000 1.107 54 T CA 0.737 62.579 62.100 -0.429 0.000 1.118 54 T CB -0.194 68.461 68.868 -0.355 0.000 0.889 54 T HN 0.496 nan 8.240 nan 0.000 0.506 55 K N 2.684 122.733 120.400 -0.584 0.000 2.182 55 K HA 0.442 4.762 4.320 -0.000 0.000 0.262 55 K C -2.719 173.930 176.600 0.082 0.000 0.957 55 K CA -2.502 53.678 56.287 -0.179 0.000 0.842 55 K CB 1.479 33.932 32.500 -0.079 0.000 1.099 55 K HN 0.141 nan 8.250 nan 0.000 0.438 56 P HA 0.114 nan 4.420 nan 0.000 0.277 56 P C -0.691 176.856 177.300 0.412 0.000 1.240 56 P CA -0.441 62.804 63.100 0.243 0.000 0.798 56 P CB 0.967 32.793 31.700 0.210 0.000 0.979 57 V N 2.311 122.424 119.914 0.332 0.000 2.459 57 V HA 0.193 4.313 4.120 -0.000 0.000 0.295 57 V C 0.436 176.547 176.094 0.028 0.000 1.029 57 V CA -0.609 61.826 62.300 0.224 0.000 0.874 57 V CB 0.829 32.729 31.823 0.129 0.000 0.985 57 V HN 0.620 nan 8.190 nan 0.000 0.438 58 H N 5.038 123.830 119.070 -0.465 0.000 2.969 58 H HA 0.271 4.827 4.556 0.000 0.000 0.269 58 H C 0.512 175.594 175.328 -0.409 0.000 1.223 58 H CA -0.725 54.694 56.048 -1.048 0.000 1.400 58 H CB 0.678 29.642 29.762 -1.330 0.000 1.500 58 H HN 0.534 nan 8.280 nan 0.000 0.486 59 I N 5.398 125.912 120.570 -0.093 0.000 3.030 59 I HA -0.047 4.122 4.170 -0.000 0.000 0.270 59 I C 0.382 176.631 176.117 0.220 0.000 1.211 59 I CA 0.783 62.148 61.300 0.108 0.000 1.479 59 I CB -0.528 37.599 38.000 0.211 0.000 1.105 59 I HN 0.604 nan 8.210 nan 0.000 0.447 60 W N 0.649 121.844 121.300 -0.175 0.000 3.057 60 W HA 0.425 5.085 4.660 0.000 0.000 0.328 60 W C -2.192 174.212 176.519 -0.191 0.000 1.232 60 W CA -1.377 55.864 57.345 -0.173 0.000 1.187 60 W CB 0.888 30.328 29.460 -0.033 0.000 1.417 60 W HN -0.114 nan 8.180 nan 0.000 0.569 61 D N 2.009 122.382 120.400 -0.045 0.000 2.481 61 D HA 0.306 4.946 4.640 -0.000 0.000 0.246 61 D C 1.033 177.355 176.300 0.036 0.000 1.109 61 D CA -0.468 53.457 54.000 -0.125 0.000 0.845 61 D CB 1.855 42.596 40.800 -0.097 0.000 1.160 61 D HN 0.395 nan 8.370 nan 0.000 0.534 62 M N 2.433 121.933 119.600 -0.167 0.000 2.080 62 M HA -0.176 4.304 4.480 -0.000 0.000 0.260 62 M C 1.216 177.597 176.300 0.136 0.000 1.068 62 M CA 1.714 57.059 55.300 0.076 0.000 1.109 62 M CB -0.001 32.563 32.600 -0.061 0.000 1.342 62 M HN 0.471 nan 8.290 nan 0.000 0.405 63 T N -0.037 114.557 114.554 0.067 0.000 2.652 63 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 63 T C 1.657 176.403 174.700 0.076 0.000 1.039 63 T CA 2.281 64.422 62.100 0.068 0.000 1.153 63 T CB -0.674 68.224 68.868 0.050 0.000 0.863 63 T HN 0.665 nan 8.240 nan 0.000 0.428 64 T N -1.376 113.221 114.554 0.072 0.000 3.081 64 T HA 0.358 4.708 4.350 -0.000 0.000 0.255 64 T C 1.855 176.606 174.700 0.086 0.000 1.113 64 T CA 0.867 63.005 62.100 0.064 0.000 1.082 64 T CB -0.214 68.679 68.868 0.043 0.000 0.939 64 T HN 0.566 nan 8.240 nan 0.000 0.506 65 G N 2.110 110.995 108.800 0.141 0.000 2.168 65 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.263 65 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.263 65 G C 0.295 175.282 174.900 0.145 0.000 0.977 65 G CA 0.534 45.739 45.100 0.175 0.000 0.659 65 G HN 1.168 nan 8.290 nan 0.000 0.533 66 T N -1.686 112.934 114.554 0.109 0.000 2.926 66 T HA 0.577 4.927 4.350 -0.000 0.000 0.307 66 T C 0.090 174.858 174.700 0.112 0.000 1.059 66 T CA -0.043 62.096 62.100 0.066 0.000 1.122 66 T CB 2.615 71.485 68.868 0.004 0.000 0.972 66 T HN 0.907 nan 8.240 nan 0.000 0.545 67 V N 1.552 121.520 119.914 0.091 0.000 2.789 67 V HA 0.725 4.845 4.120 -0.000 0.000 0.311 67 V C 0.409 176.572 176.094 0.115 0.000 1.073 67 V CA -1.305 61.082 62.300 0.145 0.000 0.921 67 V CB 1.669 33.575 31.823 0.138 0.000 1.009 67 V HN 1.333 nan 8.190 nan 0.000 0.426 68 A N 2.813 125.731 122.820 0.163 0.000 2.316 68 A HA 0.763 5.083 4.320 -0.000 0.000 0.284 68 A C 0.243 177.985 177.584 0.264 0.000 1.115 68 A CA -0.210 51.921 52.037 0.156 0.000 0.812 68 A CB 0.631 19.716 19.000 0.141 0.000 1.064 68 A HN 0.762 nan 8.150 nan 0.000 0.489 69 S N 0.267 116.045 115.700 0.129 0.000 2.509 69 S HA 0.801 5.271 4.470 -0.000 0.000 0.297 69 S C -0.721 173.928 174.600 0.082 0.000 1.118 69 S CA -0.275 57.946 58.200 0.035 0.000 1.074 69 S CB 0.676 63.818 63.200 -0.096 0.000 1.038 69 S HN 0.786 nan 8.310 nan 0.000 0.498 70 F N -0.191 119.774 119.950 0.026 0.000 2.685 70 F HA 0.842 5.369 4.527 0.000 0.000 0.315 70 F C -0.839 174.872 175.800 -0.148 0.000 1.126 70 F CA -1.034 56.865 58.000 -0.169 0.000 0.950 70 F CB 1.326 40.226 39.000 -0.166 0.000 1.360 70 F HN 0.525 nan 8.300 nan 0.000 0.469 71 E N 0.259 120.422 120.200 -0.062 0.000 2.352 71 E HA 0.517 4.867 4.350 -0.000 0.000 0.280 71 E C -1.987 174.542 176.600 -0.119 0.000 0.930 71 E CA -0.645 55.725 56.400 -0.048 0.000 0.765 71 E CB 2.559 32.211 29.700 -0.080 0.000 1.219 71 E HN 0.938 nan 8.360 nan 0.000 0.434 72 T N 2.586 117.162 114.554 0.036 0.000 2.916 72 T HA 0.633 4.983 4.350 -0.000 0.000 0.305 72 T C -1.478 173.319 174.700 0.161 0.000 1.119 72 T CA -0.552 61.618 62.100 0.117 0.000 1.008 72 T CB 0.981 69.969 68.868 0.201 0.000 1.129 72 T HN 0.451 nan 8.240 nan 0.000 0.480 73 R N 2.315 122.988 120.500 0.289 0.000 2.725 73 R HA 0.767 5.107 4.340 -0.000 0.000 0.277 73 R C -1.493 175.131 176.300 0.540 0.000 0.987 73 R CA -0.822 55.416 56.100 0.229 0.000 0.901 73 R CB 1.915 32.272 30.300 0.096 0.000 1.207 73 R HN 0.649 nan 8.270 nan 0.000 0.463 74 F N -2.142 117.963 119.950 0.259 0.000 2.693 74 F HA 0.592 5.119 4.527 0.000 0.000 0.309 74 F C -1.215 174.711 175.800 0.211 0.000 1.129 74 F CA -0.972 57.213 58.000 0.308 0.000 0.948 74 F CB 1.709 40.878 39.000 0.282 0.000 1.315 74 F HN 0.208 nan 8.300 nan 0.000 0.447 75 S N 1.935 117.894 115.700 0.431 0.000 2.473 75 S HA 0.829 5.299 4.470 -0.000 0.000 0.307 75 S C -1.200 173.701 174.600 0.502 0.000 1.094 75 S CA -0.592 57.777 58.200 0.283 0.000 1.070 75 S CB 1.226 64.579 63.200 0.255 0.000 1.019 75 S HN 0.739 nan 8.310 nan 0.000 0.480 76 F N 0.080 120.193 119.950 0.271 0.000 2.664 76 F HA 0.893 5.420 4.527 -0.000 0.000 0.317 76 F C -0.692 175.278 175.800 0.284 0.000 1.108 76 F CA -1.065 57.080 58.000 0.242 0.000 0.957 76 F CB 1.183 40.289 39.000 0.177 0.000 1.365 76 F HN 0.468 nan 8.300 nan 0.000 0.475 77 S N 1.626 117.633 115.700 0.511 0.000 2.575 77 S HA 0.787 5.257 4.470 -0.000 0.000 0.278 77 S C -1.438 173.416 174.600 0.424 0.000 1.139 77 S CA -0.619 57.819 58.200 0.396 0.000 0.954 77 S CB 1.286 64.756 63.200 0.449 0.000 1.054 77 S HN 0.804 nan 8.310 nan 0.000 0.483 78 I N 2.231 123.040 120.570 0.399 0.000 2.389 78 I HA 0.445 4.615 4.170 -0.000 0.000 0.288 78 I C -0.243 175.965 176.117 0.151 0.000 0.999 78 I CA -0.318 61.132 61.300 0.250 0.000 1.129 78 I CB 1.806 40.008 38.000 0.337 0.000 1.288 78 I HN 0.814 nan 8.210 nan 0.000 0.444 79 E N 6.590 126.822 120.200 0.054 0.000 2.176 79 E HA 0.365 4.715 4.350 -0.000 0.000 0.267 79 E C -1.163 175.424 176.600 -0.021 0.000 0.893 79 E CA -0.609 55.806 56.400 0.024 0.000 0.761 79 E CB 1.324 31.032 29.700 0.013 0.000 1.133 79 E HN 0.515 nan 8.360 nan 0.000 0.409 80 Q N 5.517 125.307 119.800 -0.015 0.000 2.560 80 Q HA 0.219 4.559 4.340 -0.000 0.000 0.238 80 Q C -1.793 174.157 176.000 -0.083 0.000 1.079 80 Q CA -1.692 54.099 55.803 -0.020 0.000 0.866 80 Q CB 1.522 30.278 28.738 0.031 0.000 1.153 80 Q HN 0.516 nan 8.270 nan 0.000 0.530 81 P HA -0.124 nan 4.420 nan 0.000 0.231 81 P C -0.509 176.578 177.300 -0.356 0.000 1.168 81 P CA 0.712 63.611 63.100 -0.335 0.000 0.779 81 P CB 0.330 31.742 31.700 -0.480 0.000 0.844 82 Y N 0.752 121.058 120.300 0.011 0.000 2.308 82 Y HA 0.192 4.742 4.550 -0.000 0.000 0.329 82 Y C 2.158 178.057 175.900 -0.001 0.000 1.111 82 Y CA -0.247 57.853 58.100 0.002 0.000 1.179 82 Y CB 0.651 39.108 38.460 -0.004 0.000 1.201 82 Y HN -0.175 nan 8.280 nan 0.000 0.483 83 T N -0.314 114.334 114.554 0.156 0.000 3.113 83 T HA 0.170 4.520 4.350 -0.000 0.000 0.256 83 T C 0.210 174.950 174.700 0.067 0.000 1.131 83 T CA 0.015 62.162 62.100 0.079 0.000 1.074 83 T CB -0.218 68.678 68.868 0.047 0.000 0.944 83 T HN 0.742 nan 8.240 nan 0.000 0.516 84 R N -0.420 120.128 120.500 0.081 0.000 2.728 84 R HA 0.472 4.812 4.340 -0.000 0.000 0.259 84 R C -3.455 172.823 176.300 -0.036 0.000 1.057 84 R CA -1.620 54.493 56.100 0.021 0.000 0.908 84 R CB 0.056 30.352 30.300 -0.006 0.000 1.259 84 R HN -0.045 nan 8.270 nan 0.000 0.472 85 P HA 0.203 nan 4.420 nan 0.000 0.307 85 P C -0.130 177.185 177.300 0.026 0.000 1.306 85 P CA -0.672 62.404 63.100 -0.040 0.000 0.742 85 P CB 0.643 32.290 31.700 -0.090 0.000 1.349 86 L N 0.843 122.106 121.223 0.066 0.000 2.485 86 L HA 0.174 4.514 4.340 -0.000 0.000 0.275 86 L C -1.522 175.446 176.870 0.164 0.000 1.207 86 L CA -1.603 53.314 54.840 0.129 0.000 0.855 86 L CB -0.371 41.803 42.059 0.192 0.000 1.114 86 L HN 0.327 nan 8.230 nan 0.000 0.485 87 P HA 0.374 nan 4.420 nan 0.000 0.274 87 P C -1.075 176.364 177.300 0.232 0.000 1.246 87 P CA -0.289 62.919 63.100 0.180 0.000 0.795 87 P CB 1.593 33.383 31.700 0.151 0.000 1.006 88 A N 0.615 123.549 122.820 0.189 0.000 2.567 88 A HA 0.382 4.702 4.320 -0.000 0.000 0.291 88 A C -0.259 177.462 177.584 0.229 0.000 1.048 88 A CA -0.455 51.687 52.037 0.175 0.000 0.661 88 A CB 0.508 19.449 19.000 -0.098 0.000 1.288 88 A HN 0.479 nan 8.150 nan 0.000 0.424 89 D N -0.439 120.098 120.400 0.228 0.000 2.473 89 D HA 0.417 5.057 4.640 -0.000 0.000 0.230 89 D C 0.789 177.202 176.300 0.188 0.000 1.097 89 D CA 1.540 55.642 54.000 0.172 0.000 0.861 89 D CB 1.469 42.331 40.800 0.103 0.000 1.114 89 D HN 1.440 nan 8.370 nan 0.000 0.500 90 G N 0.788 109.697 108.800 0.181 0.000 2.334 90 G HA2 0.241 4.201 3.960 -0.000 0.000 0.315 90 G HA3 0.241 4.201 3.960 -0.000 0.000 0.315 90 G C -1.842 172.954 174.900 -0.174 0.000 1.284 90 G CA -0.512 44.679 45.100 0.151 0.000 0.985 90 G HN 0.142 nan 8.290 nan 0.000 0.504 91 L N -2.555 118.658 121.223 -0.016 0.000 2.359 91 L HA 1.031 5.371 4.340 -0.000 0.000 0.256 91 L C -0.304 176.609 176.870 0.072 0.000 1.026 91 L CA -1.436 53.345 54.840 -0.098 0.000 0.828 91 L CB 1.751 43.723 42.059 -0.146 0.000 1.406 91 L HN 1.771 nan 8.230 nan 0.000 0.413 92 V N 0.511 120.455 119.914 0.050 0.000 3.147 92 V HA 0.604 4.724 4.120 -0.000 0.000 0.299 92 V C -1.856 174.355 176.094 0.196 0.000 1.302 92 V CA -0.499 61.914 62.300 0.189 0.000 1.015 92 V CB 2.182 34.075 31.823 0.116 0.000 1.086 92 V HN 0.909 nan 8.190 nan 0.000 0.437 93 F N 7.935 127.994 119.950 0.182 0.000 2.415 93 F HA 0.874 5.401 4.527 -0.000 0.000 0.348 93 F C -0.910 175.043 175.800 0.256 0.000 1.119 93 F CA -0.970 57.096 58.000 0.109 0.000 1.069 93 F CB 1.223 40.370 39.000 0.244 0.000 1.124 93 F HN 0.544 nan 8.300 nan 0.000 0.472 94 F N 4.546 123.992 119.950 -0.840 0.000 2.588 94 F HA 0.833 5.360 4.527 -0.000 0.000 0.314 94 F C -1.724 173.622 175.800 -0.757 0.000 1.069 94 F CA -1.914 55.689 58.000 -0.663 0.000 0.931 94 F CB 1.653 40.417 39.000 -0.393 0.000 1.260 94 F HN 0.352 nan 8.300 nan 0.000 0.465 95 M N 2.314 121.675 119.600 -0.398 0.000 2.263 95 M HA 0.754 5.234 4.480 -0.000 0.000 0.295 95 M C -0.244 176.012 176.300 -0.074 0.000 1.028 95 M CA -0.370 54.734 55.300 -0.327 0.000 0.921 95 M CB 2.208 34.657 32.600 -0.252 0.000 1.601 95 M HN 1.134 nan 8.290 nan 0.000 0.440 96 G N 2.210 110.988 108.800 -0.037 0.000 2.494 96 G HA2 0.593 4.553 3.960 -0.000 0.000 0.308 96 G HA3 0.593 4.553 3.960 -0.000 0.000 0.308 96 G C -3.456 171.478 174.900 0.058 0.000 1.263 96 G CA -0.921 44.210 45.100 0.051 0.000 0.840 96 G HN 0.314 nan 8.290 nan 0.000 0.479 97 P HA 0.170 nan 4.420 nan 0.000 0.264 97 P C 0.689 178.018 177.300 0.049 0.000 1.179 97 P CA 0.331 63.471 63.100 0.067 0.000 0.763 97 P CB 0.348 32.082 31.700 0.058 0.000 0.806 98 T N 0.022 114.602 114.554 0.043 0.000 2.813 98 T HA 0.160 4.510 4.350 -0.000 0.000 0.297 98 T C 0.414 175.113 174.700 -0.001 0.000 1.036 98 T CA -0.661 61.450 62.100 0.018 0.000 1.044 98 T CB 0.098 68.972 68.868 0.008 0.000 0.993 98 T HN 0.371 nan 8.240 nan 0.000 0.535 99 K N -0.707 119.682 120.400 -0.017 0.000 3.088 99 K HA -0.158 4.162 4.320 -0.000 0.000 0.273 99 K C 0.526 177.118 176.600 -0.015 0.000 1.111 99 K CA 1.018 57.290 56.287 -0.026 0.000 0.803 99 K CB -2.587 29.891 32.500 -0.037 0.000 1.226 99 K HN 1.085 nan 8.250 nan 0.000 0.485 100 S N 0.093 115.796 115.700 0.005 0.000 2.603 100 S HA 0.522 4.992 4.470 -0.000 0.000 0.268 100 S C 0.262 174.858 174.600 -0.008 0.000 1.317 100 S CA -0.522 57.683 58.200 0.007 0.000 1.012 100 S CB 1.880 65.107 63.200 0.045 0.000 0.926 100 S HN 0.108 nan 8.310 nan 0.000 0.539 101 K N 0.817 121.196 120.400 -0.034 0.000 2.328 101 K HA 0.538 4.858 4.320 -0.000 0.000 0.246 101 K C -3.056 173.490 176.600 -0.090 0.000 0.955 101 K CA -2.509 53.746 56.287 -0.054 0.000 0.817 101 K CB 0.697 33.162 32.500 -0.057 0.000 1.208 101 K HN 0.411 nan 8.250 nan 0.000 0.432 102 P HA 0.004 nan 4.420 nan 0.000 0.261 102 P C -0.565 176.638 177.300 -0.161 0.000 1.183 102 P CA 0.262 63.264 63.100 -0.162 0.000 0.761 102 P CB 0.378 31.995 31.700 -0.139 0.000 0.785 103 A N 4.113 126.808 122.820 -0.210 0.000 2.710 103 A HA 0.267 4.587 4.320 -0.000 0.000 0.253 103 A C 0.317 177.818 177.584 -0.138 0.000 1.658 103 A CA -0.242 51.695 52.037 -0.167 0.000 0.851 103 A CB -0.108 18.770 19.000 -0.204 0.000 1.658 103 A HN 0.463 nan 8.150 nan 0.000 0.585 104 Q N -0.304 119.440 119.800 -0.095 0.000 2.395 104 Q HA 0.303 4.643 4.340 -0.000 0.000 0.271 104 Q C 0.677 176.667 176.000 -0.017 0.000 1.026 104 Q CA 0.786 56.566 55.803 -0.038 0.000 0.900 104 Q CB 0.441 29.209 28.738 0.050 0.000 1.266 104 Q HN 0.811 nan 8.270 nan 0.000 0.430 105 G N 0.495 109.202 108.800 -0.154 0.000 2.666 105 G HA2 0.341 4.301 3.960 -0.000 0.000 0.207 105 G HA3 0.341 4.301 3.960 -0.000 0.000 0.207 105 G C -0.293 174.556 174.900 -0.085 0.000 1.481 105 G CA -0.086 44.887 45.100 -0.211 0.000 1.071 105 G HN 0.775 nan 8.290 nan 0.000 0.572 106 Y N -1.459 118.842 120.300 0.002 0.000 2.887 106 Y HA -0.360 4.190 4.550 -0.000 0.000 0.467 106 Y C 2.408 178.282 175.900 -0.043 0.000 1.191 106 Y CA 0.292 58.367 58.100 -0.041 0.000 2.539 106 Y CB -1.284 37.143 38.460 -0.055 0.000 1.225 106 Y HN 0.690 nan 8.280 nan 0.000 0.630 107 G N -1.164 107.709 108.800 0.121 0.000 2.535 107 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.218 107 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.218 107 G C 0.530 175.519 174.900 0.147 0.000 1.122 107 G CA 1.248 46.443 45.100 0.158 0.000 0.769 107 G HN 0.483 nan 8.290 nan 0.000 0.549 108 Y N -0.242 120.218 120.300 0.267 0.000 2.490 108 Y HA 0.337 4.887 4.550 -0.000 0.000 0.281 108 Y C 1.643 177.582 175.900 0.065 0.000 1.174 108 Y CA -1.022 57.156 58.100 0.130 0.000 1.295 108 Y CB -0.166 38.324 38.460 0.051 0.000 1.062 108 Y HN 0.019 nan 8.280 nan 0.000 0.522 109 L N -0.392 120.907 121.223 0.127 0.000 4.137 109 L HA -0.360 3.980 4.340 -0.000 0.000 0.421 109 L C 1.451 178.235 176.870 -0.144 0.000 1.162 109 L CA 0.833 55.667 54.840 -0.010 0.000 0.978 109 L CB -2.084 39.982 42.059 0.012 0.000 1.957 109 L HN 0.508 nan 8.230 nan 0.000 0.978 110 G N -2.037 106.682 108.800 -0.135 0.000 2.168 110 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.263 110 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.263 110 G C 0.502 175.147 174.900 -0.425 0.000 0.977 110 G CA 0.403 45.356 45.100 -0.246 0.000 0.659 110 G HN 0.339 nan 8.290 nan 0.000 0.533 111 V N -1.462 118.164 119.914 -0.479 0.000 3.307 111 V HA 0.471 4.591 4.120 -0.000 0.000 0.244 111 V C 0.973 176.491 176.094 -0.961 0.000 1.196 111 V CA 1.060 62.841 62.300 -0.865 0.000 1.132 111 V CB -0.036 31.139 31.823 -1.080 0.000 0.875 111 V HN 0.243 nan 8.190 nan 0.000 0.468 112 F N 0.034 119.796 119.950 -0.314 0.000 2.613 112 F HA 0.521 5.048 4.527 0.000 0.000 0.342 112 F C 1.110 176.725 175.800 -0.308 0.000 1.066 112 F CA -0.768 56.975 58.000 -0.429 0.000 1.002 112 F CB 0.902 39.546 39.000 -0.593 0.000 1.319 112 F HN -0.231 nan 8.300 nan 0.000 0.495 113 N N 0.061 118.716 118.700 -0.074 0.000 2.159 113 N HA 0.129 4.869 4.740 -0.000 0.000 0.217 113 N C -1.062 174.051 175.510 -0.661 0.000 1.223 113 N CA 0.104 52.978 53.050 -0.293 0.000 0.896 113 N CB 0.216 38.666 38.487 -0.061 0.000 1.064 113 N HN 0.737 nan 8.380 nan 0.000 0.518 114 N N -1.364 116.855 118.700 -0.802 0.000 3.387 114 N HA 0.057 4.797 4.740 -0.000 0.000 0.294 114 N C -0.578 174.647 175.510 -0.475 0.000 1.519 114 N CA -0.576 52.052 53.050 -0.703 0.000 0.875 114 N CB 0.171 38.523 38.487 -0.225 0.000 1.657 114 N HN -0.191 nan 8.380 nan 0.000 0.527 115 S N -2.035 113.529 115.700 -0.227 0.000 2.573 115 S HA 0.316 4.786 4.470 -0.000 0.000 0.244 115 S C -0.282 174.205 174.600 -0.188 0.000 0.984 115 S CA -0.548 57.452 58.200 -0.333 0.000 1.001 115 S CB -0.448 62.580 63.200 -0.287 0.000 0.788 115 S HN 0.393 nan 8.310 nan 0.000 0.456 116 K N 1.629 121.970 120.400 -0.097 0.000 2.098 116 K HA 0.308 4.628 4.320 -0.000 0.000 0.258 116 K C -0.344 176.262 176.600 0.010 0.000 0.973 116 K CA -0.343 55.927 56.287 -0.029 0.000 0.898 116 K CB 0.970 33.465 32.500 -0.009 0.000 1.057 116 K HN 0.364 nan 8.250 nan 0.000 0.447 117 Q N 2.071 121.873 119.800 0.003 0.000 2.571 117 Q HA 0.049 4.389 4.340 -0.000 0.000 0.222 117 Q C -1.117 174.927 176.000 0.074 0.000 1.167 117 Q CA -0.175 55.648 55.803 0.032 0.000 0.966 117 Q CB 0.437 29.172 28.738 -0.005 0.000 1.274 117 Q HN 0.310 nan 8.270 nan 0.000 0.552 118 D N 2.005 122.496 120.400 0.153 0.000 2.329 118 D HA 0.031 4.671 4.640 -0.000 0.000 0.232 118 D C 0.814 177.148 176.300 0.057 0.000 1.088 118 D CA -0.254 53.746 54.000 -0.000 0.000 0.835 118 D CB 0.851 41.477 40.800 -0.290 0.000 1.078 118 D HN 0.766 nan 8.370 nan 0.000 0.495 119 N N 1.402 120.121 118.700 0.033 0.000 2.348 119 N HA -0.246 4.494 4.740 -0.000 0.000 0.185 119 N C 1.298 176.838 175.510 0.050 0.000 1.019 119 N CA 0.931 54.017 53.050 0.060 0.000 0.880 119 N CB -0.001 38.510 38.487 0.040 0.000 0.965 119 N HN 0.256 nan 8.380 nan 0.000 0.437 120 S N -0.442 115.234 115.700 -0.040 0.000 2.469 120 S HA -0.145 4.325 4.470 -0.000 0.000 0.238 120 S C 1.480 176.066 174.600 -0.024 0.000 0.998 120 S CA 0.249 58.410 58.200 -0.063 0.000 0.957 120 S CB -0.616 62.496 63.200 -0.146 0.000 0.764 120 S HN 0.353 nan 8.310 nan 0.000 0.514 121 Y N 1.805 122.136 120.300 0.052 0.000 2.224 121 Y HA 0.006 4.556 4.550 -0.000 0.000 0.289 121 Y C 1.531 177.464 175.900 0.055 0.000 1.146 121 Y CA 0.969 59.106 58.100 0.062 0.000 1.182 121 Y CB -0.934 37.628 38.460 0.169 0.000 0.983 121 Y HN 0.364 nan 8.280 nan 0.000 0.524 122 Q N 0.202 120.145 119.800 0.238 0.000 2.434 122 Q HA -0.198 4.142 4.340 -0.000 0.000 0.299 122 Q C -0.672 175.424 176.000 0.158 0.000 1.286 122 Q CA 0.852 56.759 55.803 0.173 0.000 0.872 122 Q CB -2.158 26.666 28.738 0.144 0.000 1.193 122 Q HN 0.241 nan 8.270 nan 0.000 0.466 123 T N 0.539 115.201 114.554 0.180 0.000 2.861 123 T HA 0.644 4.994 4.350 -0.000 0.000 0.287 123 T C -1.028 173.760 174.700 0.147 0.000 1.003 123 T CA -0.720 61.449 62.100 0.116 0.000 0.977 123 T CB 1.650 70.506 68.868 -0.021 0.000 0.996 123 T HN 0.231 nan 8.240 nan 0.000 0.448 124 L N 3.089 124.378 121.223 0.110 0.000 2.341 124 L HA 0.930 5.270 4.340 -0.000 0.000 0.278 124 L C -0.821 176.138 176.870 0.147 0.000 1.005 124 L CA -0.349 54.574 54.840 0.138 0.000 0.818 124 L CB 0.979 43.109 42.059 0.119 0.000 1.259 124 L HN 0.858 nan 8.230 nan 0.000 0.418 125 A N 3.906 126.851 122.820 0.208 0.000 2.587 125 A HA 0.819 5.139 4.320 -0.000 0.000 0.293 125 A C -1.830 175.916 177.584 0.270 0.000 1.087 125 A CA -0.571 51.603 52.037 0.228 0.000 0.692 125 A CB 1.929 21.051 19.000 0.202 0.000 1.291 125 A HN 0.466 nan 8.150 nan 0.000 0.407 126 V N 2.437 122.556 119.914 0.341 0.000 2.376 126 V HA 0.390 4.510 4.120 -0.000 0.000 0.287 126 V C -0.118 176.037 176.094 0.103 0.000 1.015 126 V CA -0.367 62.072 62.300 0.231 0.000 0.834 126 V CB 1.107 33.141 31.823 0.352 0.000 1.001 126 V HN 1.015 nan 8.190 nan 0.000 0.428 127 E N 4.028 124.185 120.200 -0.071 0.000 2.250 127 E HA 0.662 5.012 4.350 -0.000 0.000 0.269 127 E C -1.501 174.794 176.600 -0.509 0.000 1.018 127 E CA -0.710 55.630 56.400 -0.101 0.000 0.873 127 E CB 1.670 31.400 29.700 0.051 0.000 1.134 127 E HN 0.405 nan 8.360 nan 0.000 0.403 128 F N 1.179 121.193 119.950 0.108 0.000 2.686 128 F HA 0.206 4.733 4.527 -0.000 0.000 0.365 128 F C -0.428 175.433 175.800 0.101 0.000 1.196 128 F CA -0.946 57.146 58.000 0.153 0.000 1.198 128 F CB 1.163 40.189 39.000 0.043 0.000 1.454 128 F HN 0.424 nan 8.300 nan 0.000 0.539 129 D N 1.316 121.721 120.400 0.008 0.000 2.317 129 D HA 0.141 4.781 4.640 -0.000 0.000 0.252 129 D C 1.095 177.303 176.300 -0.154 0.000 1.174 129 D CA 0.229 54.139 54.000 -0.148 0.000 0.866 129 D CB 1.471 41.975 40.800 -0.493 0.000 1.127 129 D HN 0.536 nan 8.370 nan 0.000 0.467 130 T N 0.775 115.353 114.554 0.041 0.000 3.023 130 T HA 0.190 4.540 4.350 -0.000 0.000 0.253 130 T C 0.376 175.148 174.700 0.120 0.000 1.038 130 T CA -0.414 61.727 62.100 0.068 0.000 0.962 130 T CB -0.069 68.896 68.868 0.162 0.000 1.018 130 T HN 0.227 nan 8.240 nan 0.000 0.521 131 F N 1.718 121.655 119.950 -0.022 0.000 2.540 131 F HA 0.653 5.180 4.527 0.000 0.000 0.317 131 F C -0.342 175.425 175.800 -0.055 0.000 1.104 131 F CA -1.214 56.765 58.000 -0.035 0.000 0.913 131 F CB 2.334 41.313 39.000 -0.036 0.000 1.170 131 F HN -0.065 nan 8.300 nan 0.000 0.450 132 S N 4.966 120.181 115.700 -0.808 0.000 2.409 132 S HA 0.352 4.822 4.470 -0.000 0.000 0.308 132 S C -0.369 173.842 174.600 -0.648 0.000 1.080 132 S CA -0.461 57.417 58.200 -0.536 0.000 1.081 132 S CB -0.708 62.238 63.200 -0.423 0.000 1.009 132 S HN 0.762 nan 8.310 nan 0.000 0.502 133 N N 4.794 123.182 118.700 -0.520 0.000 2.379 133 N HA 0.334 5.074 4.740 -0.000 0.000 0.260 133 N C -1.766 173.298 175.510 -0.744 0.000 1.254 133 N CA -1.548 51.049 53.050 -0.755 0.000 0.958 133 N CB 0.219 37.656 38.487 -1.750 0.000 1.208 133 N HN 0.242 nan 8.380 nan 0.000 0.532 134 P HA -0.125 nan 4.420 nan 0.000 0.218 134 P C 0.209 177.435 177.300 -0.123 0.000 1.146 134 P CA 1.258 64.212 63.100 -0.244 0.000 0.813 134 P CB 0.006 31.672 31.700 -0.056 0.000 0.778 135 W N -1.820 119.494 121.300 0.023 0.000 3.290 135 W HA 0.317 4.977 4.660 -0.000 0.000 0.287 135 W C -0.267 176.246 176.519 -0.009 0.000 1.288 135 W CA -0.386 56.966 57.345 0.012 0.000 1.725 135 W CB -0.839 28.638 29.460 0.028 0.000 1.103 135 W HN -0.245 nan 8.180 nan 0.000 0.670 136 D N 2.506 122.775 120.400 -0.218 0.000 2.340 136 D HA 0.232 4.872 4.640 -0.000 0.000 0.251 136 D C -1.864 174.345 176.300 -0.152 0.000 1.080 136 D CA -1.400 52.527 54.000 -0.121 0.000 0.971 136 D CB 1.056 41.766 40.800 -0.150 0.000 1.137 136 D HN -0.166 nan 8.370 nan 0.000 0.475 137 P HA 0.152 nan 4.420 nan 0.000 0.274 137 P C -2.035 175.161 177.300 -0.173 0.000 1.256 137 P CA -1.014 61.967 63.100 -0.199 0.000 0.795 137 P CB 0.557 32.092 31.700 -0.274 0.000 1.038 138 P HA -0.093 nan 4.420 nan 0.000 0.219 138 P C 0.067 177.312 177.300 -0.092 0.000 1.150 138 P CA 1.296 64.328 63.100 -0.114 0.000 0.814 138 P CB 0.238 31.886 31.700 -0.087 0.000 0.787 139 Q N 0.934 120.696 119.800 -0.063 0.000 2.296 139 Q HA 0.366 4.706 4.340 -0.000 0.000 0.262 139 Q C -0.022 176.026 176.000 0.081 0.000 0.981 139 Q CA -0.139 55.655 55.803 -0.015 0.000 0.905 139 Q CB 0.916 29.653 28.738 -0.001 0.000 1.186 139 Q HN 0.045 nan 8.270 nan 0.000 0.399 140 V N -0.072 119.849 119.914 0.011 0.000 2.841 140 V HA 0.782 4.902 4.120 -0.000 0.000 0.310 140 V C -2.463 173.541 176.094 -0.150 0.000 1.090 140 V CA -2.340 59.951 62.300 -0.016 0.000 0.930 140 V CB 1.656 33.449 31.823 -0.051 0.000 1.014 140 V HN 0.692 nan 8.190 nan 0.000 0.425 141 P HA 0.483 nan 4.420 nan 0.000 0.276 141 P C -1.225 175.889 177.300 -0.310 0.000 1.261 141 P CA 0.108 62.965 63.100 -0.406 0.000 0.800 141 P CB 0.725 32.029 31.700 -0.660 0.000 1.066 142 H N -1.381 117.707 119.070 0.030 0.000 3.012 142 H HA 0.518 5.075 4.556 0.000 0.000 0.367 142 H C -0.861 174.669 175.328 0.337 0.000 1.211 142 H CA -1.009 55.173 56.048 0.223 0.000 1.139 142 H CB 0.761 30.579 29.762 0.093 0.000 1.838 142 H HN 0.188 nan 8.280 nan 0.000 0.550 143 I N 1.166 121.965 120.570 0.380 0.000 2.499 143 I HA 0.507 4.677 4.170 -0.000 0.000 0.296 143 I C 0.649 176.829 176.117 0.104 0.000 0.992 143 I CA -0.309 60.992 61.300 0.001 0.000 1.297 143 I CB 1.723 39.667 38.000 -0.093 0.000 1.410 143 I HN 0.783 nan 8.210 nan 0.000 0.507 144 G N 5.578 114.371 108.800 -0.011 0.000 2.719 144 G HA2 0.646 4.606 3.960 -0.000 0.000 0.298 144 G HA3 0.646 4.606 3.960 -0.000 0.000 0.298 144 G C -1.173 173.757 174.900 0.050 0.000 1.411 144 G CA -0.498 44.658 45.100 0.092 0.000 0.991 144 G HN 0.443 nan 8.290 nan 0.000 0.509 145 I N 2.100 122.716 120.570 0.075 0.000 2.312 145 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 145 I C -0.908 175.264 176.117 0.091 0.000 1.008 145 I CA -0.679 60.679 61.300 0.097 0.000 1.226 145 I CB 1.566 39.625 38.000 0.099 0.000 1.371 145 I HN 0.238 nan 8.210 nan 0.000 0.468 146 D N 6.720 127.190 120.400 0.115 0.000 2.303 146 D HA 0.349 4.989 4.640 -0.000 0.000 0.236 146 D C -0.512 175.859 176.300 0.118 0.000 1.068 146 D CA -0.167 53.886 54.000 0.088 0.000 0.830 146 D CB 2.558 43.438 40.800 0.133 0.000 1.109 146 D HN 0.042 nan 8.370 nan 0.000 0.496 147 V N 3.936 123.886 119.914 0.060 0.000 2.305 147 V HA 0.193 4.313 4.120 -0.000 0.000 0.275 147 V C 0.236 176.374 176.094 0.074 0.000 1.020 147 V CA -0.819 61.532 62.300 0.085 0.000 0.811 147 V CB 0.576 32.437 31.823 0.064 0.000 1.031 147 V HN 0.538 nan 8.190 nan 0.000 0.439 148 N N 1.837 120.636 118.700 0.164 0.000 2.741 148 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 148 N C -0.032 175.504 175.510 0.043 0.000 1.112 148 N CA 1.586 54.781 53.050 0.242 0.000 0.750 148 N CB -0.661 37.956 38.487 0.217 0.000 1.119 148 N HN 0.819 nan 8.380 nan 0.000 0.561 149 S N -1.161 114.288 115.700 -0.419 0.000 2.558 149 S HA 0.430 4.900 4.470 -0.000 0.000 0.277 149 S C 0.319 174.123 174.600 -1.327 0.000 1.143 149 S CA -0.665 57.010 58.200 -0.875 0.000 0.865 149 S CB 0.837 63.823 63.200 -0.357 0.000 1.102 149 S HN 0.028 nan 8.310 nan 0.000 0.454 150 I N 2.827 122.534 120.570 -1.439 0.000 3.111 150 I HA 0.270 4.440 4.170 -0.000 0.000 0.272 150 I C 1.209 177.060 176.117 -0.444 0.000 1.268 150 I CA 0.752 61.505 61.300 -0.911 0.000 1.467 150 I CB -0.240 37.333 38.000 -0.712 0.000 1.087 150 I HN 0.598 nan 8.210 nan 0.000 0.467 151 R N 1.169 121.421 120.500 -0.413 0.000 2.419 151 R HA 0.215 4.555 4.340 -0.000 0.000 0.305 151 R C -0.137 176.124 176.300 -0.064 0.000 1.242 151 R CA -0.108 55.921 56.100 -0.119 0.000 1.105 151 R CB -0.015 30.229 30.300 -0.095 0.000 1.116 151 R HN 0.227 nan 8.270 nan 0.000 0.523 152 S N 4.213 119.921 115.700 0.014 0.000 2.561 152 S HA -0.066 4.404 4.470 -0.000 0.000 0.294 152 S C 1.675 176.287 174.600 0.021 0.000 1.294 152 S CA -0.168 58.049 58.200 0.028 0.000 1.055 152 S CB 0.437 63.684 63.200 0.078 0.000 0.819 152 S HN 0.717 nan 8.310 nan 0.000 0.503 153 I N -1.580 119.005 120.570 0.024 0.000 3.251 153 I HA 0.343 4.513 4.170 -0.000 0.000 0.277 153 I C 0.464 176.601 176.117 0.033 0.000 1.268 153 I CA 0.460 61.776 61.300 0.026 0.000 1.449 153 I CB 0.004 38.023 38.000 0.031 0.000 1.083 153 I HN 0.296 nan 8.210 nan 0.000 0.464 154 K N 1.560 121.984 120.400 0.041 0.000 2.557 154 K HA 0.465 4.785 4.320 -0.000 0.000 0.257 154 K C -0.911 175.720 176.600 0.051 0.000 0.933 154 K CA -0.188 56.125 56.287 0.043 0.000 0.820 154 K CB 1.749 34.281 32.500 0.053 0.000 1.330 154 K HN 0.289 nan 8.250 nan 0.000 0.432 155 T N 0.334 114.912 114.554 0.040 0.000 2.906 155 T HA 0.668 5.018 4.350 -0.000 0.000 0.295 155 T C -1.253 173.495 174.700 0.080 0.000 1.061 155 T CA -0.786 61.347 62.100 0.054 0.000 1.000 155 T CB 1.824 70.656 68.868 -0.061 0.000 1.103 155 T HN 0.341 nan 8.240 nan 0.000 0.486 156 Q N 1.431 121.318 119.800 0.145 0.000 2.295 156 Q HA 0.517 4.857 4.340 -0.000 0.000 0.259 156 Q C -3.133 173.018 176.000 0.250 0.000 0.966 156 Q CA -1.828 54.080 55.803 0.175 0.000 0.763 156 Q CB 2.098 30.943 28.738 0.178 0.000 1.283 156 Q HN 0.425 nan 8.270 nan 0.000 0.445 157 P HA 0.294 nan 4.420 nan 0.000 0.271 157 P C -1.207 176.205 177.300 0.186 0.000 1.218 157 P CA 0.019 63.233 63.100 0.190 0.000 0.780 157 P CB 0.265 32.033 31.700 0.114 0.000 0.901 158 F N -0.806 119.054 119.950 -0.150 0.000 2.619 158 F HA 0.508 5.035 4.527 -0.000 0.000 0.308 158 F C -0.970 174.705 175.800 -0.207 0.000 1.097 158 F CA -1.415 56.227 58.000 -0.596 0.000 0.953 158 F CB 1.424 39.717 39.000 -1.178 0.000 1.287 158 F HN 0.167 nan 8.300 nan 0.000 0.446 159 Q N 3.111 122.908 119.800 -0.005 0.000 2.267 159 Q HA 0.451 4.791 4.340 -0.000 0.000 0.255 159 Q C -1.243 174.831 176.000 0.124 0.000 0.923 159 Q CA -0.972 54.855 55.803 0.039 0.000 0.925 159 Q CB 1.482 30.326 28.738 0.177 0.000 1.195 159 Q HN 0.896 nan 8.270 nan 0.000 0.417 160 L N 3.963 125.167 121.223 -0.032 0.000 2.380 160 L HA 0.171 4.511 4.340 -0.000 0.000 0.273 160 L C -0.582 176.256 176.870 -0.053 0.000 1.138 160 L CA 0.493 55.393 54.840 0.100 0.000 0.832 160 L CB 1.035 43.117 42.059 0.039 0.000 1.124 160 L HN 0.593 nan 8.230 nan 0.000 0.454 161 D N 3.812 124.018 120.400 -0.324 0.000 2.493 161 D HA 0.087 4.727 4.640 -0.000 0.000 0.235 161 D C -0.348 175.830 176.300 -0.203 0.000 1.117 161 D CA -0.415 53.306 54.000 -0.465 0.000 0.930 161 D CB -0.011 40.177 40.800 -1.019 0.000 1.010 161 D HN 0.465 nan 8.370 nan 0.000 0.514 162 N N 1.793 120.448 118.700 -0.076 0.000 2.142 162 N HA -0.054 4.686 4.740 -0.000 0.000 0.282 162 N C 1.437 176.950 175.510 0.005 0.000 1.342 162 N CA 1.742 54.787 53.050 -0.008 0.000 0.831 162 N CB 0.215 38.692 38.487 -0.017 0.000 1.083 162 N HN 0.672 nan 8.380 nan 0.000 0.492 163 G N 1.902 110.737 108.800 0.058 0.000 2.189 163 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.267 163 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.267 163 G C 0.017 174.969 174.900 0.087 0.000 0.975 163 G CA 0.363 45.507 45.100 0.073 0.000 0.644 163 G HN 0.639 nan 8.290 nan 0.000 0.537 164 Q N -0.162 119.684 119.800 0.076 0.000 2.260 164 Q HA 0.572 4.912 4.340 -0.000 0.000 0.242 164 Q C 0.582 176.697 176.000 0.191 0.000 0.932 164 Q CA -0.582 55.271 55.803 0.084 0.000 0.891 164 Q CB 1.700 30.425 28.738 -0.023 0.000 1.222 164 Q HN 0.232 nan 8.270 nan 0.000 0.453 165 V N 1.249 121.228 119.914 0.109 0.000 2.530 165 V HA 0.452 4.572 4.120 -0.000 0.000 0.282 165 V C 0.058 176.118 176.094 -0.057 0.000 1.048 165 V CA -0.399 61.918 62.300 0.028 0.000 0.997 165 V CB 0.870 32.645 31.823 -0.081 0.000 0.987 165 V HN 0.802 nan 8.190 nan 0.000 0.477 166 A N 5.013 127.559 122.820 -0.456 0.000 2.337 166 A HA 0.758 5.078 4.320 -0.000 0.000 0.329 166 A C -0.346 176.871 177.584 -0.611 0.000 1.146 166 A CA -0.823 50.719 52.037 -0.825 0.000 0.800 166 A CB 0.787 18.840 19.000 -1.579 0.000 1.220 166 A HN 0.745 nan 8.150 nan 0.000 0.472 167 N N 0.738 119.175 118.700 -0.440 0.000 2.408 167 N HA 0.516 5.256 4.740 -0.000 0.000 0.280 167 N C -1.080 174.215 175.510 -0.358 0.000 1.002 167 N CA -0.216 52.654 53.050 -0.300 0.000 0.907 167 N CB 1.850 40.235 38.487 -0.169 0.000 1.161 167 N HN 0.305 nan 8.380 nan 0.000 0.488 168 V N 1.916 121.559 119.914 -0.452 0.000 2.555 168 V HA 0.519 4.639 4.120 -0.000 0.000 0.302 168 V C -0.165 175.729 176.094 -0.333 0.000 1.038 168 V CA -0.746 61.254 62.300 -0.500 0.000 0.887 168 V CB 2.171 33.357 31.823 -1.062 0.000 0.991 168 V HN 0.295 nan 8.190 nan 0.000 0.434 169 V N 6.006 125.826 119.914 -0.156 0.000 2.525 169 V HA 0.555 4.675 4.120 -0.000 0.000 0.299 169 V C -0.576 175.518 176.094 -0.000 0.000 1.034 169 V CA -0.329 61.931 62.300 -0.067 0.000 0.863 169 V CB 1.830 33.625 31.823 -0.047 0.000 0.999 169 V HN 0.698 nan 8.190 nan 0.000 0.423 170 I N 4.711 125.300 120.570 0.031 0.000 2.466 170 I HA 0.570 4.740 4.170 -0.000 0.000 0.289 170 I C -0.428 175.727 176.117 0.065 0.000 1.026 170 I CA -0.493 60.861 61.300 0.090 0.000 1.078 170 I CB 1.969 40.055 38.000 0.143 0.000 1.249 170 I HN 0.519 nan 8.210 nan 0.000 0.429 171 K N 5.587 126.003 120.400 0.025 0.000 2.427 171 K HA 0.442 4.762 4.320 -0.000 0.000 0.252 171 K C -1.993 174.520 176.600 -0.146 0.000 0.931 171 K CA -0.684 55.556 56.287 -0.079 0.000 0.793 171 K CB 2.185 34.636 32.500 -0.081 0.000 1.211 171 K HN 0.468 nan 8.250 nan 0.000 0.426 172 Y N 3.096 123.040 120.300 -0.594 0.000 2.331 172 Y HA 0.346 4.896 4.550 -0.000 0.000 0.334 172 Y C -1.286 174.347 175.900 -0.445 0.000 0.960 172 Y CA -0.887 56.830 58.100 -0.639 0.000 1.130 172 Y CB 1.369 39.057 38.460 -1.286 0.000 1.164 172 Y HN 0.568 nan 8.280 nan 0.000 0.458 173 D N 5.384 125.302 120.400 -0.803 0.000 2.373 173 D HA 0.321 4.961 4.640 -0.000 0.000 0.227 173 D C 0.609 176.383 176.300 -0.877 0.000 1.091 173 D CA 0.087 53.718 54.000 -0.614 0.000 0.840 173 D CB 2.027 42.613 40.800 -0.356 0.000 1.060 173 D HN 0.812 nan 8.370 nan 0.000 0.502 174 A N 2.373 124.815 122.820 -0.629 0.000 1.972 174 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 174 A C 2.110 179.548 177.584 -0.244 0.000 1.169 174 A CA 1.780 53.575 52.037 -0.403 0.000 0.635 174 A CB -0.260 18.696 19.000 -0.073 0.000 0.810 174 A HN 0.543 nan 8.150 nan 0.000 0.446 175 S N 0.309 115.887 115.700 -0.204 0.000 2.383 175 S HA -0.141 4.329 4.470 -0.000 0.000 0.227 175 S C 1.904 176.427 174.600 -0.129 0.000 1.026 175 S CA 1.689 59.811 58.200 -0.130 0.000 0.981 175 S CB -0.682 62.455 63.200 -0.105 0.000 0.818 175 S HN 0.912 nan 8.310 nan 0.000 0.472 176 S N 0.656 116.250 115.700 -0.176 0.000 2.511 176 S HA 0.321 4.791 4.470 -0.000 0.000 0.214 176 S C 0.597 175.116 174.600 -0.135 0.000 0.997 176 S CA -0.072 58.047 58.200 -0.135 0.000 0.908 176 S CB -0.457 62.666 63.200 -0.130 0.000 0.803 176 S HN 0.525 nan 8.310 nan 0.000 0.504 177 K N 0.321 120.586 120.400 -0.225 0.000 3.209 177 K HA -0.130 4.190 4.320 -0.000 0.000 0.289 177 K C -0.738 175.835 176.600 -0.046 0.000 1.191 177 K CA 0.777 56.988 56.287 -0.126 0.000 0.851 177 K CB -2.014 30.500 32.500 0.024 0.000 1.242 177 K HN 0.541 nan 8.250 nan 0.000 0.480 178 I N 1.729 122.189 120.570 -0.183 0.000 2.371 178 I HA 0.146 4.316 4.170 -0.000 0.000 0.290 178 I C 0.054 176.174 176.117 0.004 0.000 1.028 178 I CA -0.853 60.411 61.300 -0.060 0.000 1.345 178 I CB 0.729 38.679 38.000 -0.083 0.000 1.407 178 I HN -0.005 nan 8.210 nan 0.000 0.501 179 L N 9.120 130.441 121.223 0.164 0.000 2.305 179 L HA 0.598 4.938 4.340 -0.000 0.000 0.284 179 L C -0.834 176.108 176.870 0.121 0.000 1.013 179 L CA -0.438 54.538 54.840 0.226 0.000 0.819 179 L CB 1.307 43.533 42.059 0.280 0.000 1.227 179 L HN 0.481 nan 8.230 nan 0.000 0.417 180 L N 3.725 124.999 121.223 0.085 0.000 2.354 180 L HA 1.106 5.446 4.340 -0.000 0.000 0.264 180 L C -0.792 176.129 176.870 0.087 0.000 1.008 180 L CA -0.668 54.213 54.840 0.069 0.000 0.819 180 L CB 1.839 43.916 42.059 0.028 0.000 1.339 180 L HN 0.670 nan 8.230 nan 0.000 0.420 181 A N 1.947 124.822 122.820 0.091 0.000 2.449 181 A HA 0.908 5.228 4.320 -0.000 0.000 0.302 181 A C -1.309 176.331 177.584 0.093 0.000 1.048 181 A CA -0.621 51.482 52.037 0.110 0.000 0.708 181 A CB 1.943 21.028 19.000 0.143 0.000 1.274 181 A HN 0.711 nan 8.150 nan 0.000 0.410 182 V N 2.252 122.212 119.914 0.076 0.000 2.709 182 V HA 0.614 4.734 4.120 -0.000 0.000 0.308 182 V C -0.703 175.408 176.094 0.028 0.000 1.062 182 V CA -0.473 61.860 62.300 0.055 0.000 0.901 182 V CB 1.764 33.596 31.823 0.014 0.000 1.003 182 V HN 0.881 nan 8.190 nan 0.000 0.425 183 L N 5.002 126.250 121.223 0.041 0.000 2.356 183 L HA 0.859 5.199 4.340 -0.000 0.000 0.277 183 L C -1.358 175.484 176.870 -0.047 0.000 0.996 183 L CA -0.357 54.440 54.840 -0.072 0.000 0.822 183 L CB 1.860 43.834 42.059 -0.141 0.000 1.256 183 L HN 0.491 nan 8.230 nan 0.000 0.413 184 V N 4.344 124.158 119.914 -0.168 0.000 2.656 184 V HA 0.379 4.499 4.120 -0.000 0.000 0.307 184 V C -1.303 174.693 176.094 -0.163 0.000 1.051 184 V CA -0.529 61.713 62.300 -0.097 0.000 0.893 184 V CB 1.863 33.643 31.823 -0.073 0.000 0.999 184 V HN 0.510 nan 8.190 nan 0.000 0.426 185 Y N 5.686 125.990 120.300 0.006 0.000 2.491 185 Y HA 0.377 4.927 4.550 -0.000 0.000 0.334 185 Y C -1.762 174.127 175.900 -0.018 0.000 0.969 185 Y CA -2.334 55.762 58.100 -0.007 0.000 1.241 185 Y CB 1.756 40.254 38.460 0.063 0.000 1.105 185 Y HN 0.491 nan 8.280 nan 0.000 0.503 186 P HA -0.213 nan 4.420 nan 0.000 0.216 186 P C 1.680 179.014 177.300 0.057 0.000 1.150 186 P CA 2.176 65.309 63.100 0.054 0.000 0.837 186 P CB 0.307 32.017 31.700 0.016 0.000 0.786 187 S N -0.639 115.107 115.700 0.075 0.000 2.374 187 S HA -0.184 4.286 4.470 -0.000 0.000 0.227 187 S C 1.954 176.561 174.600 0.013 0.000 1.037 187 S CA 1.989 60.204 58.200 0.026 0.000 1.024 187 S CB -1.437 61.762 63.200 -0.002 0.000 0.861 187 S HN 0.311 nan 8.310 nan 0.000 0.456 188 S N -0.882 114.839 115.700 0.036 0.000 2.526 188 S HA 0.550 5.020 4.470 -0.000 0.000 0.220 188 S C 1.551 176.176 174.600 0.041 0.000 1.017 188 S CA 0.518 58.732 58.200 0.023 0.000 0.930 188 S CB 0.099 63.302 63.200 0.005 0.000 0.856 188 S HN 1.545 nan 8.310 nan 0.000 0.497 189 G N 1.417 110.255 108.800 0.063 0.000 2.179 189 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.260 189 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.260 189 G C 0.367 175.283 174.900 0.027 0.000 0.977 189 G CA 0.000 45.121 45.100 0.035 0.000 0.641 189 G HN 1.380 nan 8.290 nan 0.000 0.533 190 A N -0.177 122.689 122.820 0.076 0.000 2.498 190 A HA 0.622 4.942 4.320 -0.000 0.000 0.239 190 A C 0.367 177.906 177.584 -0.076 0.000 1.068 190 A CA 0.641 52.681 52.037 0.005 0.000 0.766 190 A CB 0.201 19.318 19.000 0.195 0.000 1.003 190 A HN 0.960 nan 8.150 nan 0.000 0.497 191 I N 1.504 121.882 120.570 -0.321 0.000 2.533 191 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 191 I C -1.399 174.436 176.117 -0.470 0.000 1.056 191 I CA -0.329 60.821 61.300 -0.249 0.000 1.057 191 I CB 1.916 39.838 38.000 -0.129 0.000 1.240 191 I HN 0.659 nan 8.210 nan 0.000 0.423 192 Y N 2.756 123.081 120.300 0.042 0.000 2.462 192 Y HA 0.663 5.213 4.550 -0.000 0.000 0.346 192 Y C 0.267 176.190 175.900 0.038 0.000 0.976 192 Y CA -0.816 57.322 58.100 0.063 0.000 1.044 192 Y CB 2.494 41.008 38.460 0.090 0.000 1.230 192 Y HN 0.537 nan 8.280 nan 0.000 0.455 193 T N 0.976 115.646 114.554 0.193 0.000 2.903 193 T HA 0.840 5.190 4.350 -0.000 0.000 0.299 193 T C -1.285 173.488 174.700 0.122 0.000 1.093 193 T CA -0.686 61.487 62.100 0.122 0.000 1.002 193 T CB 2.017 70.927 68.868 0.070 0.000 1.127 193 T HN 0.746 nan 8.240 nan 0.000 0.488 194 I N 0.767 121.395 120.570 0.096 0.000 2.775 194 I HA 0.728 4.898 4.170 -0.000 0.000 0.295 194 I C -1.767 174.395 176.117 0.074 0.000 1.287 194 I CA -0.814 60.538 61.300 0.087 0.000 1.029 194 I CB 1.781 39.833 38.000 0.088 0.000 1.282 194 I HN 1.267 nan 8.210 nan 0.000 0.426 195 A N 4.733 127.594 122.820 0.067 0.000 2.604 195 A HA 0.857 5.177 4.320 -0.000 0.000 0.295 195 A C -1.582 176.039 177.584 0.062 0.000 1.067 195 A CA -0.380 51.695 52.037 0.064 0.000 0.683 195 A CB 2.077 21.104 19.000 0.045 0.000 1.281 195 A HN 0.666 nan 8.150 nan 0.000 0.407 196 E N 0.214 120.457 120.200 0.071 0.000 2.416 196 E HA 0.549 4.899 4.350 -0.000 0.000 0.280 196 E C -1.729 174.920 176.600 0.081 0.000 1.055 196 E CA -0.633 55.807 56.400 0.068 0.000 0.825 196 E CB 1.062 30.804 29.700 0.071 0.000 1.312 196 E HN 0.501 nan 8.360 nan 0.000 0.452 197 I N 2.315 122.926 120.570 0.068 0.000 2.371 197 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 197 I C -0.388 175.790 176.117 0.102 0.000 1.028 197 I CA -0.539 60.808 61.300 0.077 0.000 1.345 197 I CB 0.611 38.639 38.000 0.046 0.000 1.407 197 I HN 0.295 nan 8.210 nan 0.000 0.501 198 V N 5.585 125.597 119.914 0.163 0.000 2.612 198 V HA 0.231 4.351 4.120 -0.000 0.000 0.301 198 V C -0.410 175.791 176.094 0.178 0.000 1.059 198 V CA -0.800 61.586 62.300 0.144 0.000 0.886 198 V CB 2.372 34.268 31.823 0.122 0.000 1.007 198 V HN 0.615 nan 8.190 nan 0.000 0.426 199 D N 3.649 124.096 120.400 0.078 0.000 2.428 199 D HA 0.206 4.846 4.640 -0.000 0.000 0.221 199 D C 1.170 177.440 176.300 -0.050 0.000 1.123 199 D CA -0.209 53.819 54.000 0.046 0.000 0.869 199 D CB 1.899 42.689 40.800 -0.016 0.000 1.032 199 D HN 0.428 nan 8.370 nan 0.000 0.506 200 V N 2.678 122.550 119.914 -0.069 0.000 2.568 200 V HA -0.188 3.932 4.120 -0.000 0.000 0.253 200 V C 1.903 177.791 176.094 -0.343 0.000 1.072 200 V CA 1.134 63.336 62.300 -0.164 0.000 1.084 200 V CB -0.614 31.116 31.823 -0.153 0.000 0.676 200 V HN 0.350 nan 8.190 nan 0.000 0.469 201 K N 0.203 120.264 120.400 -0.564 0.000 2.283 201 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 201 K C 2.149 178.317 176.600 -0.720 0.000 1.048 201 K CA 1.602 57.155 56.287 -1.223 0.000 0.948 201 K CB -0.130 31.716 32.500 -1.090 0.000 0.742 201 K HN 0.666 nan 8.250 nan 0.000 0.458 202 Q N -0.369 119.233 119.800 -0.330 0.000 2.356 202 Q HA 0.033 4.373 4.340 -0.000 0.000 0.205 202 Q C 1.488 177.457 176.000 -0.052 0.000 0.901 202 Q CA 0.264 55.976 55.803 -0.151 0.000 0.938 202 Q CB 0.781 29.465 28.738 -0.089 0.000 1.081 202 Q HN 0.060 nan 8.270 nan 0.000 0.517 203 V N -0.088 119.797 119.914 -0.048 0.000 2.840 203 V HA 0.102 4.222 4.120 -0.000 0.000 0.234 203 V C 0.837 176.993 176.094 0.105 0.000 1.159 203 V CA 0.373 62.696 62.300 0.039 0.000 1.194 203 V CB 0.283 32.127 31.823 0.035 0.000 0.971 203 V HN 0.128 nan 8.190 nan 0.000 0.494 204 L N 2.321 123.617 121.223 0.122 0.000 2.421 204 L HA 0.397 4.737 4.340 -0.000 0.000 0.263 204 L C -2.183 174.953 176.870 0.443 0.000 1.122 204 L CA -1.665 53.313 54.840 0.229 0.000 0.804 204 L CB 0.575 42.756 42.059 0.203 0.000 1.150 204 L HN 0.139 nan 8.230 nan 0.000 0.457 205 P HA 0.133 nan 4.420 nan 0.000 0.277 205 P C -0.180 177.264 177.300 0.240 0.000 1.271 205 P CA -0.425 62.861 63.100 0.309 0.000 0.795 205 P CB 0.866 32.672 31.700 0.177 0.000 1.101 206 E N -0.608 119.485 120.200 -0.178 0.000 2.110 206 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 206 E C -0.133 176.327 176.600 -0.232 0.000 0.988 206 E CA 1.495 57.547 56.400 -0.580 0.000 0.804 206 E CB -0.091 29.247 29.700 -0.603 0.000 0.745 206 E HN 0.450 nan 8.360 nan 0.000 0.458 207 W N 0.349 121.620 121.300 -0.049 0.000 2.632 207 W HA 0.402 5.062 4.660 0.000 0.000 0.328 207 W C -0.490 176.035 176.519 0.011 0.000 1.044 207 W CA -0.802 56.535 57.345 -0.014 0.000 1.225 207 W CB 1.344 30.745 29.460 -0.099 0.000 1.396 207 W HN -0.265 nan 8.180 nan 0.000 0.499 208 V N -0.770 119.274 119.914 0.218 0.000 3.102 208 V HA 0.661 4.781 4.120 -0.000 0.000 0.312 208 V C -1.155 174.976 176.094 0.062 0.000 1.135 208 V CA -1.002 61.363 62.300 0.109 0.000 1.022 208 V CB 2.154 33.999 31.823 0.038 0.000 1.056 208 V HN 0.336 nan 8.190 nan 0.000 0.436 209 D N 0.927 121.318 120.400 -0.016 0.000 2.198 209 D HA 0.711 5.351 4.640 -0.000 0.000 0.247 209 D C -0.412 175.755 176.300 -0.223 0.000 1.010 209 D CA -0.023 53.937 54.000 -0.067 0.000 0.880 209 D CB 2.044 42.809 40.800 -0.059 0.000 1.209 209 D HN 0.990 nan 8.370 nan 0.000 0.451 210 V N -1.031 118.740 119.914 -0.237 0.000 2.715 210 V HA 1.057 5.177 4.120 -0.000 0.000 0.310 210 V C 0.250 176.182 176.094 -0.270 0.000 1.054 210 V CA -0.492 61.587 62.300 -0.367 0.000 0.928 210 V CB 1.464 33.110 31.823 -0.296 0.000 1.007 210 V HN 0.595 nan 8.190 nan 0.000 0.437 211 G N 2.308 110.678 108.800 -0.716 0.000 2.606 211 G HA2 0.666 4.626 3.960 -0.000 0.000 0.300 211 G HA3 0.666 4.626 3.960 -0.000 0.000 0.300 211 G C -1.936 172.545 174.900 -0.698 0.000 1.360 211 G CA -0.982 43.752 45.100 -0.610 0.000 0.783 211 G HN 0.881 nan 8.290 nan 0.000 0.484 212 L N 0.286 121.248 121.223 -0.435 0.000 2.381 212 L HA 0.801 5.141 4.340 -0.000 0.000 0.268 212 L C -0.162 176.686 176.870 -0.036 0.000 0.997 212 L CA -0.906 53.733 54.840 -0.335 0.000 0.818 212 L CB 2.311 43.921 42.059 -0.748 0.000 1.310 212 L HN 0.590 nan 8.230 nan 0.000 0.416 213 S N 0.514 116.189 115.700 -0.040 0.000 2.546 213 S HA 0.913 5.383 4.470 -0.000 0.000 0.274 213 S C -0.793 173.688 174.600 -0.198 0.000 1.121 213 S CA -0.335 57.788 58.200 -0.128 0.000 0.887 213 S CB 2.054 65.100 63.200 -0.256 0.000 1.094 213 S HN 0.828 nan 8.310 nan 0.000 0.474 214 G N 0.927 109.584 108.800 -0.238 0.000 2.659 214 G HA2 0.840 4.800 3.960 -0.000 0.000 0.296 214 G HA3 0.840 4.800 3.960 -0.000 0.000 0.296 214 G C -1.346 173.344 174.900 -0.349 0.000 1.369 214 G CA -0.248 44.620 45.100 -0.387 0.000 0.937 214 G HN 1.172 nan 8.290 nan 0.000 0.485 215 A N 0.379 122.922 122.820 -0.462 0.000 2.547 215 A HA 0.900 5.220 4.320 -0.000 0.000 0.297 215 A C -0.009 177.568 177.584 -0.012 0.000 1.056 215 A CA -0.082 51.852 52.037 -0.170 0.000 0.688 215 A CB 1.395 20.343 19.000 -0.086 0.000 1.282 215 A HN 1.592 nan 8.150 nan 0.000 0.400 216 T N -0.363 114.278 114.554 0.145 0.000 2.937 216 T HA 0.768 5.118 4.350 -0.000 0.000 0.283 216 T C 0.823 175.670 174.700 0.244 0.000 1.012 216 T CA -0.071 62.180 62.100 0.252 0.000 0.997 216 T CB 1.220 70.253 68.868 0.276 0.000 1.136 216 T HN 1.578 nan 8.240 nan 0.000 0.551 217 G N -0.817 108.089 108.800 0.176 0.000 2.684 217 G HA2 0.441 4.401 3.960 -0.000 0.000 0.255 217 G HA3 0.441 4.401 3.960 -0.000 0.000 0.255 217 G C 0.857 175.770 174.900 0.023 0.000 1.219 217 G CA -0.406 44.699 45.100 0.009 0.000 0.901 217 G HN 1.117 nan 8.290 nan 0.000 0.548 218 A N -0.522 122.013 122.820 -0.476 0.000 2.278 218 A HA 0.367 4.687 4.320 -0.000 0.000 0.212 218 A C 0.887 178.459 177.584 -0.021 0.000 1.213 218 A CA 0.575 52.266 52.037 -0.577 0.000 0.840 218 A CB -0.429 17.845 19.000 -1.210 0.000 0.866 218 A HN 0.751 nan 8.150 nan 0.000 0.489 219 Q N -1.231 118.513 119.800 -0.092 0.000 2.377 219 Q HA 0.527 4.867 4.340 -0.000 0.000 0.279 219 Q C -0.508 174.812 176.000 -1.132 0.000 1.049 219 Q CA -1.065 54.398 55.803 -0.567 0.000 0.825 219 Q CB 1.243 29.741 28.738 -0.401 0.000 1.401 219 Q HN 0.232 nan 8.270 nan 0.000 0.404 220 R N 0.845 120.137 120.500 -2.014 0.000 2.538 220 R HA -0.137 4.203 4.340 -0.000 0.000 0.273 220 R C -0.646 175.079 176.300 -0.960 0.000 0.967 220 R CA 1.839 56.763 56.100 -1.960 0.000 1.101 220 R CB -0.003 29.601 30.300 -1.162 0.000 0.908 220 R HN 0.905 nan 8.270 nan 0.000 0.411 221 D N 0.623 120.559 120.400 -0.773 0.000 2.880 221 D HA -0.227 4.413 4.640 -0.000 0.000 0.198 221 D C -0.454 175.591 176.300 -0.425 0.000 1.059 221 D CA 1.799 55.300 54.000 -0.832 0.000 1.019 221 D CB -0.909 39.300 40.800 -0.985 0.000 1.112 221 D HN 0.669 nan 8.370 nan 0.000 0.424 222 A N -0.261 122.414 122.820 -0.242 0.000 3.063 222 A HA 0.626 4.946 4.320 -0.000 0.000 0.263 222 A C 0.604 178.248 177.584 0.100 0.000 1.736 222 A CA 0.881 52.879 52.037 -0.065 0.000 1.408 222 A CB -0.339 18.576 19.000 -0.143 0.000 1.108 222 A HN 0.467 nan 8.150 nan 0.000 0.621 223 A N 1.186 124.132 122.820 0.210 0.000 2.564 223 A HA 0.946 5.266 4.320 -0.000 0.000 0.288 223 A C -0.589 177.146 177.584 0.253 0.000 1.164 223 A CA -0.335 51.870 52.037 0.280 0.000 0.712 223 A CB 1.251 20.458 19.000 0.345 0.000 1.303 223 A HN 0.847 nan 8.150 nan 0.000 0.418 224 E N -1.173 119.112 120.200 0.141 0.000 2.409 224 E HA 0.508 4.858 4.350 -0.000 0.000 0.280 224 E C -0.790 175.684 176.600 -0.210 0.000 1.079 224 E CA -0.587 55.796 56.400 -0.029 0.000 0.840 224 E CB 0.780 30.443 29.700 -0.062 0.000 1.309 224 E HN 0.830 nan 8.360 nan 0.000 0.447 225 T N -1.326 113.096 114.554 -0.221 0.000 2.882 225 T HA 0.449 4.799 4.350 -0.000 0.000 0.287 225 T C -0.331 174.093 174.700 -0.460 0.000 1.014 225 T CA -0.392 61.588 62.100 -0.200 0.000 1.049 225 T CB 0.492 69.334 68.868 -0.042 0.000 1.001 225 T HN 0.616 nan 8.240 nan 0.000 0.525 226 H N -0.115 118.992 119.070 0.061 0.000 2.514 226 H HA 0.329 4.885 4.556 -0.000 0.000 0.226 226 H C -1.145 174.174 175.328 -0.016 0.000 1.421 226 H CA -0.827 55.242 56.048 0.035 0.000 1.394 226 H CB 0.154 29.908 29.762 -0.013 0.000 1.701 226 H HN 0.563 nan 8.280 nan 0.000 0.515 227 D N 1.450 121.885 120.400 0.057 0.000 2.210 227 D HA 0.270 4.910 4.640 -0.000 0.000 0.249 227 D C 0.022 176.208 176.300 -0.191 0.000 1.078 227 D CA -0.359 53.572 54.000 -0.116 0.000 0.875 227 D CB 2.482 43.165 40.800 -0.194 0.000 1.175 227 D HN 0.103 nan 8.370 nan 0.000 0.440 228 V N 2.855 122.619 119.914 -0.250 0.000 2.448 228 V HA 0.150 4.270 4.120 -0.000 0.000 0.295 228 V C -0.117 175.982 176.094 0.007 0.000 1.025 228 V CA -0.596 61.673 62.300 -0.051 0.000 0.859 228 V CB 1.295 33.117 31.823 -0.001 0.000 0.988 228 V HN 0.515 nan 8.190 nan 0.000 0.431 229 Y N 1.804 122.370 120.300 0.444 0.000 2.503 229 Y HA 0.277 4.827 4.550 -0.000 0.000 0.277 229 Y C 1.257 177.285 175.900 0.213 0.000 1.102 229 Y CA 0.354 58.662 58.100 0.347 0.000 1.261 229 Y CB 0.600 39.181 38.460 0.200 0.000 1.096 229 Y HN 0.730 nan 8.280 nan 0.000 0.546 230 S N -2.245 113.708 115.700 0.421 0.000 2.567 230 S HA 0.529 4.999 4.470 -0.000 0.000 0.270 230 S C -2.006 172.953 174.600 0.598 0.000 1.152 230 S CA -0.789 57.542 58.200 0.218 0.000 0.835 230 S CB 2.184 65.508 63.200 0.207 0.000 1.115 230 S HN 0.191 nan 8.310 nan 0.000 0.459 231 W N 1.971 123.499 121.300 0.380 0.000 3.827 231 W HA 0.644 5.304 4.660 -0.000 0.000 0.307 231 W C -1.408 175.466 176.519 0.592 0.000 1.204 231 W CA -0.149 57.543 57.345 0.578 0.000 1.250 231 W CB 1.371 31.267 29.460 0.726 0.000 1.281 231 W HN 1.308 nan 8.180 nan 0.000 0.494 232 S N 4.460 120.372 115.700 0.353 0.000 2.599 232 S HA 0.912 5.382 4.470 -0.000 0.000 0.287 232 S C -1.564 172.770 174.600 -0.443 0.000 1.105 232 S CA -0.657 57.475 58.200 -0.114 0.000 0.899 232 S CB 2.840 66.020 63.200 -0.032 0.000 1.100 232 S HN 0.737 nan 8.310 nan 0.000 0.482 233 F N 0.851 120.128 119.950 -1.122 0.000 2.628 233 F HA 0.670 5.197 4.527 0.000 0.000 0.309 233 F C -1.415 174.043 175.800 -0.569 0.000 1.108 233 F CA -0.285 57.159 58.000 -0.928 0.000 0.971 233 F CB 1.861 39.965 39.000 -1.493 0.000 1.279 233 F HN 1.048 nan 8.300 nan 0.000 0.441 234 H N 3.424 121.832 119.070 -1.104 0.000 2.954 234 H HA 0.835 5.391 4.556 -0.000 0.000 0.361 234 H C -1.985 172.919 175.328 -0.707 0.000 1.122 234 H CA -0.132 55.526 56.048 -0.651 0.000 1.217 234 H CB 1.848 31.395 29.762 -0.359 0.000 1.776 234 H HN 0.964 nan 8.280 nan 0.000 0.533 235 A N 3.174 125.449 122.820 -0.908 0.000 2.515 235 A HA 0.671 4.991 4.320 -0.000 0.000 0.298 235 A C -1.216 176.072 177.584 -0.493 0.000 1.059 235 A CA -0.347 51.397 52.037 -0.488 0.000 0.698 235 A CB 1.821 20.806 19.000 -0.025 0.000 1.289 235 A HN 0.605 nan 8.150 nan 0.000 0.404 236 S N 0.845 116.390 115.700 -0.259 0.000 2.672 236 S HA 0.562 5.032 4.470 -0.000 0.000 0.291 236 S C -1.660 172.906 174.600 -0.056 0.000 1.145 236 S CA -0.398 57.714 58.200 -0.147 0.000 1.013 236 S CB 0.790 63.931 63.200 -0.098 0.000 1.017 236 S HN 1.281 nan 8.310 nan 0.000 0.487 237 L N 8.075 129.265 121.223 -0.054 0.000 2.276 237 L HA 0.666 5.006 4.340 -0.000 0.000 0.286 237 L C -2.240 174.599 176.870 -0.052 0.000 1.024 237 L CA -1.723 53.075 54.840 -0.070 0.000 0.826 237 L CB 1.152 43.107 42.059 -0.174 0.000 1.211 237 L HN 0.421 nan 8.230 nan 0.000 0.422 238 P HA 0.026 nan 4.420 nan 0.000 0.273 238 P C -0.329 176.959 177.300 -0.020 0.000 1.250 238 P CA -0.093 62.995 63.100 -0.019 0.000 0.793 238 P CB 0.812 32.505 31.700 -0.013 0.000 1.011 239 E N -0.783 119.413 120.200 -0.006 0.000 2.452 239 E HA 0.010 4.360 4.350 -0.000 0.000 0.197 239 E C 0.664 177.267 176.600 0.006 0.000 1.022 239 E CA 0.085 56.486 56.400 0.001 0.000 0.890 239 E CB 0.371 30.077 29.700 0.010 0.000 0.918 239 E HN 0.537 nan 8.360 nan 0.000 0.496 240 T N 0.000 114.556 114.554 0.003 0.000 3.816 240 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 240 T CA 0.000 62.103 62.100 0.005 0.000 1.349 240 T CB 0.000 68.869 68.868 0.002 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658