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 1v45_1_E DATA FIRST_RESID 2 DATA SEQUENCE ENGYTYEDYK NTAEWLLSHT KHRPQVAIIC GSGLGGLTDK LTQAQIFDYS DATA SEQUENCE EIPNFPRSTV PGHAGRLVFG FLNGRACVMM QGRFHMYEGY PLWKVTFPVR DATA SEQUENCE VFHLLGVDTL VVTNAAGGLN PKFEVGDIML IRDHINLPGF SGQNPLRGPN DATA SEQUENCE DERFGDRFPA MSDAYDRTMR QRALSTWKQM GEQRELQEGT YVMVAGPSFE DATA SEQUENCE TVAECRVLQK LGADAVGMST VPEVIVARHC GLRVFGFSLI TNKVIMDYES DATA SEQUENCE LEKANHEEVL AAGKQAAQKL EQFVSILMAS IPLPDKAS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.559 176.600 -0.068 0.000 1.382 2 E CA 0.000 56.431 56.400 0.052 0.000 0.976 2 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 3 N N 1.013 119.559 118.700 -0.257 0.000 3.938 3 N HA -0.311 4.429 4.740 0.000 0.000 0.317 3 N C 0.922 175.669 175.510 -1.272 0.000 2.010 3 N CA 2.458 55.117 53.050 -0.653 0.000 3.225 3 N CB 0.098 38.163 38.487 -0.703 0.000 0.214 3 N HN 1.025 nan 8.380 nan 0.000 0.938 4 G N 1.745 109.840 108.800 -1.175 0.000 2.609 4 G HA2 -0.346 3.614 3.960 0.000 0.000 0.235 4 G HA3 -0.346 3.614 3.960 0.000 0.000 0.235 4 G C -0.278 174.096 174.900 -0.877 0.000 1.177 4 G CA 1.040 45.287 45.100 -1.422 0.000 0.707 4 G HN 0.656 nan 8.290 nan 0.000 0.513 5 Y N 1.727 121.753 120.300 -0.456 0.000 2.468 5 Y HA 0.633 5.183 4.550 0.000 0.000 0.342 5 Y C 0.888 176.695 175.900 -0.154 0.000 1.021 5 Y CA -0.193 57.727 58.100 -0.299 0.000 1.079 5 Y CB 2.108 40.321 38.460 -0.411 0.000 1.226 5 Y HN 0.407 nan 8.280 nan 0.000 0.460 6 T N -2.156 112.453 114.554 0.091 0.000 2.950 6 T HA 0.203 4.553 4.350 0.000 0.000 0.288 6 T C 0.590 175.502 174.700 0.354 0.000 1.035 6 T CA -0.577 61.641 62.100 0.196 0.000 1.028 6 T CB 0.846 69.789 68.868 0.126 0.000 1.109 6 T HN 0.657 nan 8.240 nan 0.000 0.514 7 Y N 0.776 121.290 120.300 0.356 0.000 2.193 7 Y HA -0.186 4.364 4.550 0.000 0.000 0.285 7 Y C 2.502 178.593 175.900 0.317 0.000 1.166 7 Y CA 2.382 60.745 58.100 0.438 0.000 1.181 7 Y CB -0.223 38.352 38.460 0.192 0.000 0.976 7 Y HN 0.896 nan 8.280 nan 0.000 0.520 8 E N 0.392 120.797 120.200 0.342 0.000 2.070 8 E HA -0.227 4.123 4.350 0.000 0.000 0.197 8 E C 1.849 178.524 176.600 0.126 0.000 1.004 8 E CA 1.930 58.458 56.400 0.213 0.000 0.805 8 E CB -0.343 29.456 29.700 0.164 0.000 0.744 8 E HN 0.503 nan 8.360 nan 0.000 0.451 9 D N -0.764 119.691 120.400 0.093 0.000 2.103 9 D HA -0.208 4.432 4.640 0.000 0.000 0.190 9 D C 1.953 178.278 176.300 0.042 0.000 0.997 9 D CA 1.399 55.420 54.000 0.036 0.000 0.833 9 D CB -0.593 40.202 40.800 -0.008 0.000 0.961 9 D HN 0.308 nan 8.370 nan 0.000 0.447 10 Y N 1.225 121.570 120.300 0.076 0.000 2.097 10 Y HA -0.164 4.386 4.550 0.000 0.000 0.282 10 Y C 2.417 178.260 175.900 -0.094 0.000 1.152 10 Y CA 0.979 59.031 58.100 -0.079 0.000 1.136 10 Y CB -0.447 37.959 38.460 -0.091 0.000 0.975 10 Y HN -0.128 nan 8.280 nan 0.000 0.498 11 K N 0.990 121.401 120.400 0.018 0.000 2.074 11 K HA -0.228 4.092 4.320 0.000 0.000 0.209 11 K C 1.368 178.020 176.600 0.086 0.000 1.048 11 K CA 2.013 58.297 56.287 -0.005 0.000 0.926 11 K CB -0.574 31.931 32.500 0.008 0.000 0.713 11 K HN 0.523 nan 8.250 nan 0.000 0.444 12 N N -0.869 117.897 118.700 0.109 0.000 2.171 12 N HA -0.080 4.660 4.740 0.000 0.000 0.184 12 N C 1.672 177.287 175.510 0.175 0.000 1.021 12 N CA 1.602 54.735 53.050 0.138 0.000 0.854 12 N CB -0.124 38.433 38.487 0.118 0.000 0.994 12 N HN 0.113 nan 8.380 nan 0.000 0.426 13 T N 0.482 115.134 114.554 0.164 0.000 2.708 13 T HA -0.109 4.241 4.350 0.000 0.000 0.266 13 T C 2.068 176.906 174.700 0.230 0.000 1.037 13 T CA 1.291 63.508 62.100 0.195 0.000 1.146 13 T CB -0.393 68.644 68.868 0.280 0.000 0.865 13 T HN 0.329 nan 8.240 nan 0.000 0.435 14 A N 1.369 124.289 122.820 0.166 0.000 1.902 14 A HA -0.150 4.170 4.320 0.000 0.000 0.217 14 A C 2.202 179.887 177.584 0.169 0.000 1.181 14 A CA 1.789 53.922 52.037 0.159 0.000 0.623 14 A CB -0.581 18.481 19.000 0.102 0.000 0.818 14 A HN 0.563 nan 8.150 nan 0.000 0.443 15 E N -1.665 118.634 120.200 0.165 0.000 2.051 15 E HA -0.235 4.115 4.350 0.000 0.000 0.192 15 E C 1.784 178.506 176.600 0.203 0.000 0.991 15 E CA 1.324 57.814 56.400 0.152 0.000 0.799 15 E CB -0.278 29.505 29.700 0.138 0.000 0.748 15 E HN 0.840 nan 8.360 nan 0.000 0.449 16 W N 1.520 122.854 121.300 0.056 0.000 2.338 16 W HA -0.224 4.436 4.660 0.000 0.000 0.304 16 W C 1.727 178.263 176.519 0.028 0.000 1.212 16 W CA 1.313 58.693 57.345 0.059 0.000 1.264 16 W CB -0.213 29.219 29.460 -0.048 0.000 1.142 16 W HN -0.002 nan 8.180 nan 0.000 0.512 17 L N -0.136 121.342 121.223 0.424 0.000 1.970 17 L HA -0.302 4.038 4.340 0.000 0.000 0.212 17 L C 2.525 179.300 176.870 -0.159 0.000 1.071 17 L CA 1.246 56.133 54.840 0.078 0.000 0.751 17 L CB -1.256 40.894 42.059 0.152 0.000 0.889 17 L HN 0.071 nan 8.230 nan 0.000 0.432 18 L N 0.104 121.311 121.223 -0.026 0.000 1.990 18 L HA -0.242 4.098 4.340 0.000 0.000 0.213 18 L C 2.610 179.424 176.870 -0.093 0.000 1.072 18 L CA 2.228 57.041 54.840 -0.044 0.000 0.755 18 L CB -1.156 40.912 42.059 0.015 0.000 0.889 18 L HN 0.400 nan 8.230 nan 0.000 0.432 19 S N -2.619 113.032 115.700 -0.082 0.000 2.851 19 S HA -0.032 4.438 4.470 0.000 0.000 0.227 19 S C 0.798 175.158 174.600 -0.400 0.000 0.958 19 S CA 0.314 58.413 58.200 -0.169 0.000 0.990 19 S CB -0.676 62.454 63.200 -0.116 0.000 0.790 19 S HN 0.580 nan 8.310 nan 0.000 0.509 20 H N -0.556 118.263 119.070 -0.419 0.000 3.480 20 H HA 0.396 4.952 4.556 0.000 0.000 0.257 20 H C -0.151 175.090 175.328 -0.145 0.000 1.196 20 H CA 0.090 55.887 56.048 -0.419 0.000 1.100 20 H CB 1.293 30.509 29.762 -0.909 0.000 1.683 20 H HN 0.407 nan 8.280 nan 0.000 0.702 21 T N -0.098 114.392 114.554 -0.108 0.000 2.982 21 T HA 0.262 4.612 4.350 0.000 0.000 0.321 21 T C -0.292 174.374 174.700 -0.056 0.000 1.229 21 T CA -0.786 61.272 62.100 -0.071 0.000 1.044 21 T CB 0.909 69.574 68.868 -0.338 0.000 1.184 21 T HN 0.181 nan 8.240 nan 0.000 0.477 22 K N 1.779 122.185 120.400 0.011 0.000 2.393 22 K HA 0.233 4.553 4.320 0.000 0.000 0.193 22 K C 0.684 177.274 176.600 -0.017 0.000 1.026 22 K CA 0.433 56.702 56.287 -0.030 0.000 1.064 22 K CB -0.179 32.286 32.500 -0.059 0.000 0.833 22 K HN 0.591 nan 8.250 nan 0.000 0.521 23 H N 1.385 120.419 119.070 -0.061 0.000 2.683 23 H HA 0.257 4.813 4.556 0.000 0.000 0.339 23 H C -0.483 174.849 175.328 0.006 0.000 1.081 23 H CA -0.316 55.703 56.048 -0.049 0.000 1.432 23 H CB 0.946 30.706 29.762 -0.003 0.000 1.462 23 H HN -0.134 nan 8.280 nan 0.000 0.557 24 R N 4.295 124.865 120.500 0.117 0.000 2.312 24 R HA 0.227 4.567 4.340 0.000 0.000 0.310 24 R C -2.374 173.971 176.300 0.076 0.000 1.064 24 R CA -1.743 54.413 56.100 0.094 0.000 0.983 24 R CB 0.600 30.931 30.300 0.052 0.000 1.139 24 R HN 0.507 nan 8.270 nan 0.000 0.536 25 P HA 0.032 nan 4.420 nan 0.000 0.271 25 P C -0.593 176.686 177.300 -0.035 0.000 1.218 25 P CA -0.119 62.971 63.100 -0.018 0.000 0.780 25 P CB 1.627 33.257 31.700 -0.117 0.000 0.901 26 Q N 1.569 121.341 119.800 -0.046 0.000 2.442 26 Q HA 0.125 4.465 4.340 0.000 0.000 0.228 26 Q C -0.270 175.701 176.000 -0.049 0.000 0.902 26 Q CA 0.532 56.319 55.803 -0.027 0.000 0.933 26 Q CB 0.659 29.398 28.738 0.002 0.000 1.071 26 Q HN 0.296 nan 8.270 nan 0.000 0.562 27 V N 1.669 121.537 119.914 -0.078 0.000 2.459 27 V HA 0.661 4.781 4.120 0.000 0.000 0.295 27 V C -0.606 175.375 176.094 -0.189 0.000 1.029 27 V CA -0.649 61.599 62.300 -0.087 0.000 0.874 27 V CB 1.352 33.146 31.823 -0.049 0.000 0.985 27 V HN 0.282 nan 8.190 nan 0.000 0.438 28 A N 6.177 128.865 122.820 -0.221 0.000 2.287 28 A HA 0.874 5.194 4.320 0.000 0.000 0.317 28 A C -0.725 176.731 177.584 -0.214 0.000 1.220 28 A CA -0.422 51.362 52.037 -0.422 0.000 0.835 28 A CB 0.428 19.021 19.000 -0.679 0.000 1.180 28 A HN 0.768 nan 8.150 nan 0.000 0.500 29 I N 2.567 123.018 120.570 -0.199 0.000 2.460 29 I HA 0.418 4.588 4.170 0.000 0.000 0.298 29 I C -0.477 175.601 176.117 -0.066 0.000 0.989 29 I CA -0.350 60.896 61.300 -0.091 0.000 1.173 29 I CB 1.884 39.850 38.000 -0.057 0.000 1.338 29 I HN 0.495 nan 8.210 nan 0.000 0.456 30 I N 5.117 125.657 120.570 -0.049 0.000 2.382 30 I HA 0.280 4.450 4.170 0.000 0.000 0.285 30 I C -0.746 175.329 176.117 -0.069 0.000 1.007 30 I CA -0.474 60.808 61.300 -0.029 0.000 1.142 30 I CB 1.296 39.285 38.000 -0.018 0.000 1.289 30 I HN 0.551 nan 8.210 nan 0.000 0.453 31 C N 5.614 124.894 119.300 -0.032 0.000 2.394 31 C HA 0.504 4.964 4.460 0.000 0.000 0.362 31 C C 1.273 176.260 174.990 -0.004 0.000 1.268 31 C CA -0.652 58.357 59.018 -0.016 0.000 1.828 31 C CB -0.364 27.388 27.740 0.020 0.000 2.442 31 C HN 0.906 nan 8.230 nan 0.000 0.549 32 G N 2.051 110.846 108.800 -0.008 0.000 2.616 32 G HA2 0.391 4.351 3.960 0.000 0.000 0.268 32 G HA3 0.391 4.351 3.960 0.000 0.000 0.268 32 G C 0.167 175.132 174.900 0.107 0.000 1.213 32 G CA -0.223 44.900 45.100 0.037 0.000 0.926 32 G HN 0.916 nan 8.290 nan 0.000 0.523 33 S N -0.771 115.034 115.700 0.174 0.000 2.715 33 S HA 0.290 4.760 4.470 0.000 0.000 0.318 33 S C 1.866 176.562 174.600 0.161 0.000 1.242 33 S CA 1.336 59.660 58.200 0.207 0.000 1.044 33 S CB -0.407 62.959 63.200 0.278 0.000 0.760 33 S HN 2.414 nan 8.310 nan 0.000 0.501 34 G N 3.941 112.830 108.800 0.148 0.000 2.480 34 G HA2 -0.293 3.667 3.960 0.000 0.000 0.246 34 G HA3 -0.293 3.667 3.960 0.000 0.000 0.246 34 G C 0.726 175.688 174.900 0.104 0.000 1.073 34 G CA 0.607 45.777 45.100 0.116 0.000 0.643 34 G HN 1.027 nan 8.290 nan 0.000 0.525 35 L N 1.654 122.943 121.223 0.110 0.000 2.711 35 L HA 0.335 4.675 4.340 0.000 0.000 0.242 35 L C 2.623 179.549 176.870 0.093 0.000 1.153 35 L CA 0.591 55.498 54.840 0.113 0.000 0.898 35 L CB -0.750 41.386 42.059 0.130 0.000 1.044 35 L HN 0.293 nan 8.230 nan 0.000 0.437 36 G N 0.808 109.657 108.800 0.082 0.000 2.422 36 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 36 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 36 G C 1.543 176.477 174.900 0.056 0.000 1.140 36 G CA 0.599 45.736 45.100 0.063 0.000 0.775 36 G HN 0.498 nan 8.290 nan 0.000 0.545 37 G N 0.478 109.316 108.800 0.063 0.000 2.653 37 G HA2 -0.078 3.882 3.960 0.000 0.000 0.212 37 G HA3 -0.078 3.882 3.960 0.000 0.000 0.212 37 G C 1.548 176.482 174.900 0.058 0.000 1.138 37 G CA 0.208 45.341 45.100 0.056 0.000 0.782 37 G HN 0.437 nan 8.290 nan 0.000 0.535 38 L N 1.175 122.438 121.223 0.068 0.000 2.187 38 L HA -0.121 4.219 4.340 0.000 0.000 0.213 38 L C 3.244 180.145 176.870 0.051 0.000 1.100 38 L CA 1.759 56.643 54.840 0.074 0.000 0.765 38 L CB -0.314 41.800 42.059 0.091 0.000 0.904 38 L HN 0.448 nan 8.230 nan 0.000 0.437 39 T N -4.602 109.973 114.554 0.036 0.000 2.833 39 T HA -0.187 4.163 4.350 0.000 0.000 0.269 39 T C 1.432 176.149 174.700 0.029 0.000 1.054 39 T CA 1.184 63.295 62.100 0.020 0.000 1.135 39 T CB -0.434 68.439 68.868 0.008 0.000 0.869 39 T HN 0.251 nan 8.240 nan 0.000 0.466 40 D N 2.420 122.841 120.400 0.035 0.000 2.182 40 D HA -0.103 4.537 4.640 0.000 0.000 0.201 40 D C 1.962 178.288 176.300 0.043 0.000 0.986 40 D CA 1.253 55.275 54.000 0.037 0.000 0.847 40 D CB -0.256 40.567 40.800 0.037 0.000 0.942 40 D HN 0.745 nan 8.370 nan 0.000 0.467 41 K N 0.309 120.738 120.400 0.049 0.000 2.476 41 K HA 0.076 4.396 4.320 0.000 0.000 0.196 41 K C 0.519 177.157 176.600 0.064 0.000 1.025 41 K CA -0.073 56.247 56.287 0.054 0.000 1.138 41 K CB 0.085 32.619 32.500 0.057 0.000 0.860 41 K HN 0.123 nan 8.250 nan 0.000 0.515 42 L N 2.099 123.360 121.223 0.063 0.000 2.439 42 L HA 0.193 4.533 4.340 0.000 0.000 0.261 42 L C 0.480 177.418 176.870 0.114 0.000 1.153 42 L CA -0.524 54.367 54.840 0.085 0.000 0.808 42 L CB 1.365 43.458 42.059 0.057 0.000 1.126 42 L HN 0.232 nan 8.230 nan 0.000 0.460 43 T N -1.689 112.974 114.554 0.181 0.000 2.908 43 T HA 0.354 4.704 4.350 0.000 0.000 0.290 43 T C -0.310 174.584 174.700 0.322 0.000 1.034 43 T CA -0.678 61.542 62.100 0.200 0.000 1.010 43 T CB 1.873 70.839 68.868 0.164 0.000 1.068 43 T HN 0.541 nan 8.240 nan 0.000 0.481 44 Q N -1.444 118.517 119.800 0.269 0.000 2.494 44 Q HA -0.155 4.185 4.340 0.000 0.000 0.272 44 Q C 0.350 176.561 176.000 0.352 0.000 1.145 44 Q CA 0.909 56.913 55.803 0.334 0.000 0.943 44 Q CB -2.789 26.263 28.738 0.523 0.000 1.338 44 Q HN 1.347 nan 8.270 nan 0.000 0.492 45 A N 0.800 123.735 122.820 0.191 0.000 2.546 45 A HA 0.265 4.585 4.320 0.000 0.000 0.243 45 A C 0.392 178.012 177.584 0.059 0.000 1.063 45 A CA 0.454 52.545 52.037 0.089 0.000 0.757 45 A CB 0.312 19.346 19.000 0.056 0.000 0.991 45 A HN 0.298 nan 8.150 nan 0.000 0.503 46 Q N 2.418 122.215 119.800 -0.005 0.000 2.320 46 Q HA 0.549 4.889 4.340 0.000 0.000 0.268 46 Q C -1.406 174.590 176.000 -0.006 0.000 1.023 46 Q CA -0.318 55.460 55.803 -0.041 0.000 0.744 46 Q CB 1.079 29.800 28.738 -0.028 0.000 1.246 46 Q HN 0.766 nan 8.270 nan 0.000 0.462 47 I N 3.751 124.251 120.570 -0.116 0.000 2.353 47 I HA 0.385 4.555 4.170 0.000 0.000 0.293 47 I C -0.840 175.149 176.117 -0.213 0.000 0.992 47 I CA -0.485 60.781 61.300 -0.057 0.000 1.268 47 I CB 0.814 38.779 38.000 -0.059 0.000 1.387 47 I HN 0.515 nan 8.210 nan 0.000 0.478 48 F N 4.148 124.135 119.950 0.063 0.000 2.536 48 F HA 0.232 4.759 4.527 -0.000 0.000 0.322 48 F C 0.054 175.825 175.800 -0.048 0.000 1.144 48 F CA -1.041 56.997 58.000 0.064 0.000 0.924 48 F CB 1.433 40.526 39.000 0.154 0.000 1.181 48 F HN 0.455 nan 8.300 nan 0.000 0.438 49 D N 3.206 123.665 120.400 0.098 0.000 2.308 49 D HA 0.010 4.650 4.640 0.000 0.000 0.251 49 D C 0.790 177.096 176.300 0.010 0.000 1.127 49 D CA -0.262 53.702 54.000 -0.060 0.000 0.876 49 D CB 1.070 41.835 40.800 -0.059 0.000 1.176 49 D HN 0.423 nan 8.370 nan 0.000 0.446 50 Y N 2.382 122.692 120.300 0.018 0.000 2.073 50 Y HA -0.377 4.173 4.550 -0.000 0.000 0.270 50 Y C 2.820 178.752 175.900 0.054 0.000 1.226 50 Y CA 1.594 59.695 58.100 0.001 0.000 1.117 50 Y CB -1.470 37.180 38.460 0.316 0.000 0.939 50 Y HN 0.463 nan 8.280 nan 0.000 0.504 51 S N 0.035 115.885 115.700 0.251 0.000 2.381 51 S HA -0.314 4.156 4.470 0.000 0.000 0.230 51 S C 1.724 176.362 174.600 0.063 0.000 1.052 51 S CA 1.905 60.195 58.200 0.149 0.000 1.068 51 S CB -0.655 62.614 63.200 0.114 0.000 0.918 51 S HN 0.819 nan 8.310 nan 0.000 0.448 52 E N 1.146 121.377 120.200 0.051 0.000 2.427 52 E HA 0.023 4.373 4.350 0.000 0.000 0.196 52 E C 0.176 176.638 176.600 -0.230 0.000 1.028 52 E CA 0.285 56.690 56.400 0.008 0.000 0.864 52 E CB -0.372 29.411 29.700 0.139 0.000 0.813 52 E HN 0.506 nan 8.360 nan 0.000 0.514 53 I N 2.362 122.763 120.570 -0.283 0.000 2.352 53 I HA 0.122 4.292 4.170 0.000 0.000 0.290 53 I C -1.707 174.157 176.117 -0.421 0.000 1.036 53 I CA -2.376 58.535 61.300 -0.647 0.000 1.336 53 I CB 0.747 38.478 38.000 -0.447 0.000 1.407 53 I HN -0.228 nan 8.210 nan 0.000 0.497 54 P HA -0.285 nan 4.420 nan 0.000 0.225 54 P C 0.348 177.571 177.300 -0.128 0.000 0.810 54 P CA 2.049 64.935 63.100 -0.357 0.000 1.060 54 P CB 0.012 31.484 31.700 -0.380 0.000 0.728 55 N N -3.094 115.580 118.700 -0.042 0.000 2.251 55 N HA 0.146 4.886 4.740 0.000 0.000 0.217 55 N C -0.309 174.950 175.510 -0.418 0.000 1.124 55 N CA -0.410 52.541 53.050 -0.164 0.000 0.843 55 N CB -0.308 38.079 38.487 -0.168 0.000 1.024 55 N HN 0.066 nan 8.380 nan 0.000 0.501 56 F N 2.405 122.216 119.950 -0.231 0.000 2.502 56 F HA 0.172 4.699 4.527 -0.000 0.000 0.371 56 F C -1.792 173.885 175.800 -0.205 0.000 1.083 56 F CA -2.123 55.787 58.000 -0.150 0.000 1.174 56 F CB 0.484 39.527 39.000 0.072 0.000 1.096 56 F HN -0.071 nan 8.300 nan 0.000 0.545 57 P HA -0.041 nan 4.420 nan 0.000 0.258 57 P C -0.552 176.697 177.300 -0.085 0.000 1.172 57 P CA 0.529 63.333 63.100 -0.493 0.000 0.762 57 P CB 0.364 31.278 31.700 -1.309 0.000 0.764 58 R N 2.168 122.724 120.500 0.094 0.000 2.531 58 R HA 0.319 4.659 4.340 0.000 0.000 0.273 58 R C 0.423 176.963 176.300 0.400 0.000 1.070 58 R CA -0.416 55.861 56.100 0.296 0.000 1.112 58 R CB 0.613 31.033 30.300 0.201 0.000 1.049 58 R HN 0.448 nan 8.270 nan 0.000 0.508 59 S N 1.100 117.104 115.700 0.506 0.000 2.579 59 S HA 0.018 4.488 4.470 0.000 0.000 0.275 59 S C 0.686 175.485 174.600 0.331 0.000 1.345 59 S CA -0.463 58.032 58.200 0.491 0.000 1.031 59 S CB 0.895 64.309 63.200 0.357 0.000 0.892 59 S HN 0.633 nan 8.310 nan 0.000 0.529 60 T N -0.238 114.497 114.554 0.303 0.000 2.715 60 T HA 0.161 4.511 4.350 0.000 0.000 0.320 60 T C 1.702 176.463 174.700 0.102 0.000 1.046 60 T CA -0.493 61.683 62.100 0.127 0.000 0.983 60 T CB -0.234 68.647 68.868 0.020 0.000 1.183 60 T HN 0.253 nan 8.240 nan 0.000 0.522 61 V N 1.202 121.155 119.914 0.064 0.000 2.295 61 V HA -0.173 3.947 4.120 0.000 0.000 0.261 61 V C -0.969 175.183 176.094 0.097 0.000 1.097 61 V CA 2.190 64.533 62.300 0.072 0.000 1.100 61 V CB -2.460 29.401 31.823 0.062 0.000 0.737 61 V HN 0.919 nan 8.190 nan 0.000 0.458 62 P HA 0.016 nan 4.420 nan 0.000 0.247 62 P C 0.497 177.787 177.300 -0.017 0.000 1.147 62 P CA 1.328 64.469 63.100 0.068 0.000 0.964 62 P CB -0.067 31.574 31.700 -0.098 0.000 0.944 63 G N 1.985 110.842 108.800 0.095 0.000 3.448 63 G HA2 -0.004 3.956 3.960 0.000 0.000 0.261 63 G HA3 -0.004 3.956 3.960 0.000 0.000 0.261 63 G C 0.580 175.532 174.900 0.086 0.000 1.173 63 G CA -0.246 44.895 45.100 0.067 0.000 0.835 63 G HN 0.672 nan 8.290 nan 0.000 0.534 64 H N -2.415 116.685 119.070 0.050 0.000 2.505 64 H HA 0.734 5.290 4.556 0.000 0.000 0.286 64 H C 0.543 175.891 175.328 0.034 0.000 1.072 64 H CA -0.137 55.935 56.048 0.040 0.000 1.141 64 H CB 0.224 30.012 29.762 0.044 0.000 1.550 64 H HN 0.311 nan 8.280 nan 0.000 0.547 65 A N -0.472 122.262 122.820 -0.143 0.000 2.343 65 A HA 0.540 4.860 4.320 0.000 0.000 0.296 65 A C -0.286 177.213 177.584 -0.142 0.000 1.020 65 A CA -0.450 51.513 52.037 -0.122 0.000 0.579 65 A CB -0.230 18.711 19.000 -0.098 0.000 1.441 65 A HN 1.107 nan 8.150 nan 0.000 0.552 66 G N 0.005 108.692 108.800 -0.189 0.000 2.859 66 G HA2 0.488 4.448 3.960 0.000 0.000 0.251 66 G HA3 0.488 4.448 3.960 0.000 0.000 0.251 66 G C -0.576 173.729 174.900 -0.993 0.000 0.978 66 G CA 0.435 45.337 45.100 -0.331 0.000 1.270 66 G HN 1.984 nan 8.290 nan 0.000 0.601 67 R N -0.125 119.789 120.500 -0.976 0.000 2.739 67 R HA 0.829 5.169 4.340 0.000 0.000 0.271 67 R C -1.714 174.365 176.300 -0.367 0.000 1.010 67 R CA -1.301 54.354 56.100 -0.742 0.000 0.897 67 R CB 1.586 31.714 30.300 -0.288 0.000 1.236 67 R HN 0.483 nan 8.270 nan 0.000 0.466 68 L N 1.945 123.109 121.223 -0.097 0.000 2.294 68 L HA 0.398 4.738 4.340 0.000 0.000 0.283 68 L C -1.236 175.727 176.870 0.156 0.000 1.015 68 L CA -0.584 54.315 54.840 0.099 0.000 0.831 68 L CB 1.938 44.094 42.059 0.162 0.000 1.217 68 L HN 0.536 nan 8.230 nan 0.000 0.420 69 V N 5.701 125.622 119.914 0.013 0.000 2.328 69 V HA 0.361 4.481 4.120 0.000 0.000 0.278 69 V C -0.205 175.833 176.094 -0.094 0.000 1.021 69 V CA -0.506 61.816 62.300 0.037 0.000 0.838 69 V CB 0.625 32.440 31.823 -0.014 0.000 0.999 69 V HN 0.404 nan 8.190 nan 0.000 0.447 70 F N 3.392 123.264 119.950 -0.130 0.000 2.410 70 F HA 0.779 5.306 4.527 -0.000 0.000 0.348 70 F C 1.007 176.443 175.800 -0.608 0.000 1.106 70 F CA 0.377 58.155 58.000 -0.369 0.000 1.163 70 F CB 1.584 40.319 39.000 -0.442 0.000 1.129 70 F HN 0.664 nan 8.300 nan 0.000 0.516 71 G N 1.796 110.377 108.800 -0.364 0.000 2.570 71 G HA2 0.554 4.514 3.960 0.000 0.000 0.310 71 G HA3 0.554 4.514 3.960 0.000 0.000 0.310 71 G C -2.210 172.596 174.900 -0.157 0.000 1.266 71 G CA -0.693 44.310 45.100 -0.161 0.000 0.825 71 G HN 0.202 nan 8.290 nan 0.000 0.483 72 F N -0.218 119.824 119.950 0.153 0.000 2.529 72 F HA 0.742 5.269 4.527 0.000 0.000 0.320 72 F C -0.418 175.416 175.800 0.056 0.000 1.118 72 F CA -0.701 57.361 58.000 0.104 0.000 0.915 72 F CB 2.371 41.429 39.000 0.097 0.000 1.161 72 F HN 0.351 nan 8.300 nan 0.000 0.445 73 L N 4.143 125.502 121.223 0.228 0.000 2.376 73 L HA 0.470 4.810 4.340 0.000 0.000 0.275 73 L C 0.157 177.093 176.870 0.110 0.000 0.987 73 L CA -0.424 54.495 54.840 0.130 0.000 0.828 73 L CB 1.231 43.334 42.059 0.074 0.000 1.249 73 L HN 0.655 nan 8.230 nan 0.000 0.409 74 N N 4.075 122.824 118.700 0.081 0.000 2.708 74 N HA -0.207 4.533 4.740 0.000 0.000 0.251 74 N C 0.920 176.457 175.510 0.046 0.000 1.017 74 N CA 1.838 54.915 53.050 0.046 0.000 0.742 74 N CB -0.785 37.718 38.487 0.027 0.000 0.943 74 N HN 1.284 nan 8.380 nan 0.000 0.539 75 G N -1.890 106.949 108.800 0.066 0.000 2.258 75 G HA2 -0.291 3.669 3.960 0.000 0.000 0.233 75 G HA3 -0.291 3.669 3.960 0.000 0.000 0.233 75 G C 0.064 175.049 174.900 0.142 0.000 1.006 75 G CA 0.271 45.404 45.100 0.055 0.000 0.620 75 G HN 0.467 nan 8.290 nan 0.000 0.511 76 R N 0.972 121.569 120.500 0.161 0.000 2.404 76 R HA 0.697 5.037 4.340 0.000 0.000 0.291 76 R C 0.329 176.772 176.300 0.237 0.000 1.025 76 R CA 0.194 56.390 56.100 0.160 0.000 0.991 76 R CB 1.211 31.553 30.300 0.070 0.000 1.053 76 R HN 0.689 nan 8.270 nan 0.000 0.479 77 A N 2.894 125.808 122.820 0.157 0.000 2.343 77 A HA 0.334 4.654 4.320 0.000 0.000 0.305 77 A C 0.096 177.618 177.584 -0.105 0.000 1.308 77 A CA -0.503 51.484 52.037 -0.083 0.000 0.949 77 A CB -0.088 18.841 19.000 -0.118 0.000 1.148 77 A HN 0.714 nan 8.150 nan 0.000 0.545 78 C N 0.707 119.923 119.300 -0.140 0.000 2.380 78 C HA 0.810 5.270 4.460 0.000 0.000 0.393 78 C C 0.367 175.162 174.990 -0.325 0.000 1.284 78 C CA -0.359 58.547 59.018 -0.187 0.000 2.033 78 C CB 1.474 29.134 27.740 -0.134 0.000 2.165 78 C HN 0.803 nan 8.230 nan 0.000 0.540 79 V N 2.235 121.875 119.914 -0.457 0.000 2.624 79 V HA 0.475 4.595 4.120 0.000 0.000 0.294 79 V C -1.171 174.581 176.094 -0.570 0.000 1.077 79 V CA -0.146 61.692 62.300 -0.771 0.000 0.905 79 V CB 1.117 32.274 31.823 -1.110 0.000 1.025 79 V HN 0.909 nan 8.190 nan 0.000 0.440 80 M N 6.887 126.257 119.600 -0.382 0.000 2.294 80 M HA 0.560 5.040 4.480 0.000 0.000 0.335 80 M C -0.445 175.801 176.300 -0.089 0.000 1.079 80 M CA -0.411 54.771 55.300 -0.198 0.000 0.982 80 M CB 2.130 34.664 32.600 -0.109 0.000 1.651 80 M HN 0.645 nan 8.290 nan 0.000 0.437 81 M N 3.496 123.109 119.600 0.023 0.000 2.069 81 M HA 0.221 4.701 4.480 0.000 0.000 0.349 81 M C -0.614 175.742 176.300 0.093 0.000 1.194 81 M CA -0.194 55.209 55.300 0.172 0.000 1.081 81 M CB 0.628 33.393 32.600 0.276 0.000 1.500 81 M HN 0.595 nan 8.290 nan 0.000 0.438 82 Q N 4.000 123.836 119.800 0.061 0.000 2.349 82 Q HA 0.458 4.798 4.340 0.000 0.000 0.254 82 Q C -0.245 175.774 176.000 0.032 0.000 0.980 82 Q CA 0.189 56.003 55.803 0.020 0.000 0.924 82 Q CB 0.927 29.654 28.738 -0.018 0.000 1.209 82 Q HN 1.012 nan 8.270 nan 0.000 0.445 83 G N 3.774 112.594 108.800 0.034 0.000 2.897 83 G HA2 -0.210 3.750 3.960 0.000 0.000 0.436 83 G HA3 -0.210 3.750 3.960 0.000 0.000 0.436 83 G C -0.464 174.384 174.900 -0.087 0.000 1.079 83 G CA -0.120 44.996 45.100 0.028 0.000 1.090 83 G HN 0.775 nan 8.290 nan 0.000 0.480 84 R N 0.516 120.935 120.500 -0.135 0.000 2.652 84 R HA 0.816 5.156 4.340 0.000 0.000 0.271 84 R C -0.242 175.808 176.300 -0.416 0.000 1.129 84 R CA -0.502 55.379 56.100 -0.366 0.000 1.200 84 R CB 0.477 30.596 30.300 -0.301 0.000 1.146 84 R HN 0.201 nan 8.270 nan 0.000 0.581 85 F N -0.826 118.977 119.950 -0.245 0.000 2.458 85 F HA 0.411 4.938 4.527 0.000 0.000 0.330 85 F C 0.065 175.685 175.800 -0.300 0.000 1.082 85 F CA -0.658 57.185 58.000 -0.261 0.000 0.995 85 F CB 1.435 40.047 39.000 -0.647 0.000 1.170 85 F HN 0.457 nan 8.300 nan 0.000 0.478 86 H N 0.582 119.613 119.070 -0.064 0.000 2.834 86 H HA 0.421 4.977 4.556 0.000 0.000 0.369 86 H C 0.681 175.871 175.328 -0.230 0.000 1.174 86 H CA -0.889 54.966 56.048 -0.322 0.000 1.165 86 H CB 1.555 30.683 29.762 -1.057 0.000 1.820 86 H HN 0.596 nan 8.280 nan 0.000 0.558 87 M N 0.312 119.861 119.600 -0.086 0.000 2.059 87 M HA -0.150 4.330 4.480 0.000 0.000 0.259 87 M C 1.716 177.990 176.300 -0.043 0.000 1.072 87 M CA 1.782 57.056 55.300 -0.042 0.000 1.117 87 M CB -0.395 32.200 32.600 -0.009 0.000 1.320 87 M HN 0.839 nan 8.290 nan 0.000 0.408 88 Y N -0.086 120.238 120.300 0.040 0.000 2.219 88 Y HA -0.265 4.285 4.550 0.000 0.000 0.283 88 Y C 1.628 177.486 175.900 -0.070 0.000 1.191 88 Y CA 1.520 59.597 58.100 -0.038 0.000 1.199 88 Y CB -1.356 37.052 38.460 -0.086 0.000 0.972 88 Y HN 0.311 nan 8.280 nan 0.000 0.527 89 E N 0.213 120.376 120.200 -0.062 0.000 2.338 89 E HA 0.060 4.410 4.350 0.000 0.000 0.197 89 E C 1.851 178.272 176.600 -0.299 0.000 1.007 89 E CA 0.784 57.126 56.400 -0.097 0.000 0.849 89 E CB -0.239 29.425 29.700 -0.060 0.000 0.774 89 E HN 0.791 nan 8.360 nan 0.000 0.506 90 G N -0.183 108.465 108.800 -0.254 0.000 2.255 90 G HA2 -0.231 3.729 3.960 0.000 0.000 0.196 90 G HA3 -0.231 3.729 3.960 0.000 0.000 0.196 90 G C -0.253 174.458 174.900 -0.315 0.000 0.998 90 G CA -0.334 44.599 45.100 -0.279 0.000 0.656 90 G HN 0.156 nan 8.290 nan 0.000 0.490 91 Y N 1.977 122.142 120.300 -0.225 0.000 2.610 91 Y HA 0.410 4.960 4.550 0.000 0.000 0.332 91 Y C -1.622 174.031 175.900 -0.412 0.000 1.201 91 Y CA -1.212 56.672 58.100 -0.360 0.000 1.465 91 Y CB 0.068 38.289 38.460 -0.397 0.000 1.283 91 Y HN 0.025 nan 8.280 nan 0.000 0.563 92 P HA 0.091 nan 4.420 nan 0.000 0.275 92 P C 0.619 177.577 177.300 -0.570 0.000 1.228 92 P CA -0.218 62.546 63.100 -0.560 0.000 0.786 92 P CB 0.770 31.789 31.700 -1.136 0.000 0.927 93 L N 1.712 122.760 121.223 -0.292 0.000 2.189 93 L HA -0.171 4.169 4.340 0.000 0.000 0.214 93 L C 2.070 178.842 176.870 -0.163 0.000 1.097 93 L CA 1.412 56.141 54.840 -0.186 0.000 0.764 93 L CB -0.722 41.296 42.059 -0.069 0.000 0.900 93 L HN 0.647 nan 8.230 nan 0.000 0.436 94 W N -0.150 121.123 121.300 -0.046 0.000 2.611 94 W HA -0.083 4.577 4.660 -0.000 0.000 0.251 94 W C 1.805 178.352 176.519 0.047 0.000 1.265 94 W CA 0.263 57.610 57.345 0.004 0.000 1.295 94 W CB -0.644 28.833 29.460 0.028 0.000 1.129 94 W HN 0.159 nan 8.180 nan 0.000 0.630 95 K N 0.881 121.002 120.400 -0.465 0.000 2.141 95 K HA -0.015 4.305 4.320 0.000 0.000 0.202 95 K C 2.226 178.504 176.600 -0.538 0.000 1.045 95 K CA 0.783 56.784 56.287 -0.477 0.000 0.971 95 K CB -0.213 31.813 32.500 -0.791 0.000 0.795 95 K HN -0.155 nan 8.250 nan 0.000 0.459 96 V N 1.735 121.358 119.914 -0.485 0.000 2.277 96 V HA -0.304 3.816 4.120 0.000 0.000 0.253 96 V C 2.158 178.143 176.094 -0.181 0.000 1.067 96 V CA 2.518 64.623 62.300 -0.324 0.000 1.047 96 V CB -0.805 30.898 31.823 -0.200 0.000 0.649 96 V HN 0.588 nan 8.190 nan 0.000 0.447 97 T N -3.413 111.043 114.554 -0.163 0.000 3.122 97 T HA 0.045 4.395 4.350 0.000 0.000 0.250 97 T C 1.415 176.012 174.700 -0.172 0.000 1.067 97 T CA 0.191 62.199 62.100 -0.153 0.000 0.966 97 T CB -0.358 68.434 68.868 -0.128 0.000 1.002 97 T HN 0.359 nan 8.240 nan 0.000 0.542 98 F N 4.356 124.107 119.950 -0.331 0.000 2.095 98 F HA 0.014 4.541 4.527 0.000 0.000 0.298 98 F C -0.755 174.750 175.800 -0.492 0.000 1.104 98 F CA 0.926 58.699 58.000 -0.379 0.000 1.232 98 F CB -0.979 37.626 39.000 -0.659 0.000 0.987 98 F HN 0.125 nan 8.300 nan 0.000 0.475 99 P HA -0.149 nan 4.420 nan 0.000 0.219 99 P C 1.935 178.492 177.300 -1.240 0.000 1.146 99 P CA 1.755 64.276 63.100 -0.964 0.000 0.808 99 P CB -0.262 31.040 31.700 -0.664 0.000 0.779 100 V N 1.083 120.541 119.914 -0.760 0.000 2.490 100 V HA -0.184 3.936 4.120 0.000 0.000 0.250 100 V C 2.814 178.671 176.094 -0.394 0.000 1.061 100 V CA 1.657 63.650 62.300 -0.511 0.000 1.064 100 V CB -1.038 30.633 31.823 -0.254 0.000 0.670 100 V HN 0.114 nan 8.190 nan 0.000 0.461 101 R N -0.322 119.864 120.500 -0.523 0.000 2.119 101 R HA -0.001 4.339 4.340 0.000 0.000 0.222 101 R C 2.226 178.350 176.300 -0.294 0.000 1.088 101 R CA 0.909 56.688 56.100 -0.534 0.000 0.984 101 R CB -0.613 28.968 30.300 -1.198 0.000 0.884 101 R HN 0.457 nan 8.270 nan 0.000 0.447 102 V N 1.176 120.822 119.914 -0.446 0.000 2.358 102 V HA -0.220 3.900 4.120 0.000 0.000 0.246 102 V C 2.184 178.332 176.094 0.090 0.000 1.047 102 V CA 1.595 63.760 62.300 -0.225 0.000 1.035 102 V CB -0.620 31.000 31.823 -0.338 0.000 0.658 102 V HN 0.039 nan 8.190 nan 0.000 0.452 103 F N 0.749 120.675 119.950 -0.039 0.000 2.126 103 F HA -0.192 4.335 4.527 0.000 0.000 0.299 103 F C 2.479 178.299 175.800 0.033 0.000 1.096 103 F CA 1.807 59.805 58.000 -0.003 0.000 1.255 103 F CB -1.555 37.431 39.000 -0.024 0.000 0.997 103 F HN 0.380 nan 8.300 nan 0.000 0.479 104 H N 0.095 119.255 119.070 0.150 0.000 2.321 104 H HA -0.112 4.444 4.556 0.000 0.000 0.300 104 H C 1.999 177.377 175.328 0.084 0.000 1.087 104 H CA 1.873 57.978 56.048 0.095 0.000 1.319 104 H CB -0.441 29.366 29.762 0.074 0.000 1.379 104 H HN 0.239 nan 8.280 nan 0.000 0.501 105 L N -0.269 120.976 121.223 0.037 0.000 2.376 105 L HA -0.075 4.265 4.340 0.000 0.000 0.219 105 L C 1.563 178.423 176.870 -0.016 0.000 1.133 105 L CA 0.085 54.894 54.840 -0.052 0.000 0.816 105 L CB -0.079 41.997 42.059 0.029 0.000 0.933 105 L HN 0.309 nan 8.230 nan 0.000 0.449 106 L N -0.571 120.686 121.223 0.056 0.000 2.492 106 L HA 0.135 4.475 4.340 0.000 0.000 0.223 106 L C 1.593 178.485 176.870 0.036 0.000 1.132 106 L CA 1.278 56.172 54.840 0.089 0.000 0.850 106 L CB -0.289 41.877 42.059 0.178 0.000 0.966 106 L HN 0.338 nan 8.230 nan 0.000 0.454 107 G N -1.774 107.013 108.800 -0.021 0.000 2.184 107 G HA2 -0.215 3.745 3.960 0.000 0.000 0.206 107 G HA3 -0.215 3.745 3.960 0.000 0.000 0.206 107 G C 0.310 175.201 174.900 -0.016 0.000 0.995 107 G CA 0.001 45.078 45.100 -0.038 0.000 0.651 107 G HN 0.039 nan 8.290 nan 0.000 0.511 108 V N 2.200 122.120 119.914 0.011 0.000 2.617 108 V HA 0.325 4.445 4.120 0.000 0.000 0.304 108 V C 1.253 177.372 176.094 0.042 0.000 1.040 108 V CA 1.586 63.892 62.300 0.010 0.000 1.149 108 V CB 1.178 33.004 31.823 0.005 0.000 0.914 108 V HN 0.617 nan 8.190 nan 0.000 0.487 109 D N 1.190 121.607 120.400 0.029 0.000 2.469 109 D HA 0.141 4.781 4.640 0.000 0.000 0.213 109 D C 0.235 176.563 176.300 0.047 0.000 1.135 109 D CA -0.053 53.975 54.000 0.046 0.000 0.834 109 D CB 0.535 41.355 40.800 0.032 0.000 1.009 109 D HN 0.504 nan 8.370 nan 0.000 0.507 110 T N 0.390 114.966 114.554 0.037 0.000 2.952 110 T HA 0.520 4.870 4.350 0.000 0.000 0.305 110 T C -1.591 173.135 174.700 0.043 0.000 1.064 110 T CA -0.682 61.445 62.100 0.045 0.000 1.008 110 T CB 2.130 71.018 68.868 0.033 0.000 1.078 110 T HN 0.105 nan 8.240 nan 0.000 0.459 111 L N 3.969 125.234 121.223 0.070 0.000 2.381 111 L HA 0.856 5.196 4.340 0.000 0.000 0.274 111 L C -0.889 176.032 176.870 0.085 0.000 0.988 111 L CA -0.785 54.093 54.840 0.064 0.000 0.824 111 L CB 1.555 43.663 42.059 0.082 0.000 1.263 111 L HN 0.552 nan 8.230 nan 0.000 0.410 112 V N 5.776 125.727 119.914 0.062 0.000 2.409 112 V HA 0.787 4.907 4.120 0.000 0.000 0.291 112 V C -0.892 175.140 176.094 -0.103 0.000 1.020 112 V CA -0.352 61.984 62.300 0.061 0.000 0.848 112 V CB 1.747 33.727 31.823 0.262 0.000 0.990 112 V HN 0.690 nan 8.190 nan 0.000 0.430 113 V N 3.456 123.242 119.914 -0.214 0.000 2.435 113 V HA 0.933 5.053 4.120 0.000 0.000 0.290 113 V C 0.242 176.033 176.094 -0.505 0.000 1.030 113 V CA 0.342 62.482 62.300 -0.267 0.000 0.881 113 V CB 0.982 32.695 31.823 -0.182 0.000 0.983 113 V HN 1.173 nan 8.190 nan 0.000 0.445 114 T N 1.936 116.208 114.554 -0.470 0.000 2.942 114 T HA 0.872 5.222 4.350 0.000 0.000 0.289 114 T C -0.531 173.999 174.700 -0.284 0.000 1.044 114 T CA -0.419 61.328 62.100 -0.588 0.000 1.023 114 T CB 1.920 70.475 68.868 -0.521 0.000 1.123 114 T HN 1.343 nan 8.240 nan 0.000 0.512 115 N N -1.003 117.590 118.700 -0.178 0.000 3.116 115 N HA 0.571 5.311 4.740 0.000 0.000 0.244 115 N C -1.839 173.713 175.510 0.069 0.000 1.485 115 N CA -1.141 51.884 53.050 -0.043 0.000 0.884 115 N CB 1.118 39.545 38.487 -0.100 0.000 1.415 115 N HN 0.984 nan 8.380 nan 0.000 0.524 116 A N -0.366 122.544 122.820 0.150 0.000 2.287 116 A HA 0.899 5.219 4.320 0.000 0.000 0.317 116 A C -0.647 177.069 177.584 0.221 0.000 1.220 116 A CA -0.266 51.874 52.037 0.172 0.000 0.835 116 A CB 0.161 19.272 19.000 0.185 0.000 1.180 116 A HN 1.024 nan 8.150 nan 0.000 0.500 117 A N 1.909 124.852 122.820 0.206 0.000 2.413 117 A HA 0.871 5.191 4.320 0.000 0.000 0.307 117 A C 0.370 178.041 177.584 0.145 0.000 1.087 117 A CA -0.104 52.073 52.037 0.233 0.000 0.750 117 A CB 1.267 20.468 19.000 0.334 0.000 1.296 117 A HN 1.641 nan 8.150 nan 0.000 0.423 118 G N -0.364 108.495 108.800 0.098 0.000 2.476 118 G HA2 0.518 4.478 3.960 0.000 0.000 0.286 118 G HA3 0.518 4.478 3.960 0.000 0.000 0.286 118 G C 0.205 175.138 174.900 0.055 0.000 1.177 118 G CA 0.079 45.196 45.100 0.030 0.000 0.870 118 G HN 1.208 nan 8.290 nan 0.000 0.528 119 G N -0.280 108.549 108.800 0.049 0.000 2.335 119 G HA2 0.468 4.428 3.960 0.000 0.000 0.316 119 G HA3 0.468 4.428 3.960 0.000 0.000 0.316 119 G C 0.561 175.431 174.900 -0.051 0.000 1.129 119 G CA -0.590 44.545 45.100 0.058 0.000 0.899 119 G HN 0.491 nan 8.290 nan 0.000 0.448 120 L N 1.882 123.028 121.223 -0.129 0.000 2.470 120 L HA 0.213 4.553 4.340 0.000 0.000 0.219 120 L C 1.206 177.947 176.870 -0.216 0.000 1.071 120 L CA -0.220 54.532 54.840 -0.147 0.000 0.850 120 L CB 0.020 42.000 42.059 -0.131 0.000 1.040 120 L HN 0.422 nan 8.230 nan 0.000 0.475 121 N N 2.040 120.498 118.700 -0.402 0.000 2.470 121 N HA 0.067 4.807 4.740 0.000 0.000 0.268 121 N C -1.765 173.548 175.510 -0.327 0.000 1.136 121 N CA -1.497 51.265 53.050 -0.480 0.000 0.961 121 N CB 1.657 39.585 38.487 -0.931 0.000 1.067 121 N HN -0.085 nan 8.380 nan 0.000 0.468 122 P HA -0.054 nan 4.420 nan 0.000 0.226 122 P C 0.448 177.755 177.300 0.011 0.000 1.153 122 P CA 0.895 63.959 63.100 -0.060 0.000 0.777 122 P CB 0.549 32.221 31.700 -0.047 0.000 0.794 123 K N -1.068 119.350 120.400 0.030 0.000 2.288 123 K HA 0.085 4.405 4.320 0.000 0.000 0.201 123 K C 0.843 177.623 176.600 0.300 0.000 1.048 123 K CA 0.354 56.726 56.287 0.142 0.000 0.956 123 K CB -0.710 31.882 32.500 0.153 0.000 0.746 123 K HN 0.105 nan 8.250 nan 0.000 0.461 124 F N 1.507 121.444 119.950 -0.021 0.000 2.444 124 F HA 0.203 4.730 4.527 0.000 0.000 0.331 124 F C 0.556 176.343 175.800 -0.023 0.000 1.167 124 F CA -0.932 57.052 58.000 -0.026 0.000 1.262 124 F CB 0.333 39.316 39.000 -0.028 0.000 1.196 124 F HN -0.064 nan 8.300 nan 0.000 0.583 125 E N 0.015 120.290 120.200 0.124 0.000 2.314 125 E HA 0.372 4.722 4.350 0.000 0.000 0.272 125 E C -1.357 175.260 176.600 0.028 0.000 0.884 125 E CA -1.193 55.242 56.400 0.059 0.000 0.753 125 E CB 3.008 32.725 29.700 0.028 0.000 1.213 125 E HN 0.401 nan 8.360 nan 0.000 0.432 126 V N 2.163 122.091 119.914 0.024 0.000 2.644 126 V HA 0.301 4.421 4.120 0.000 0.000 0.305 126 V C 0.911 177.001 176.094 -0.006 0.000 1.053 126 V CA 2.052 64.357 62.300 0.010 0.000 1.186 126 V CB -0.077 31.747 31.823 0.002 0.000 0.895 126 V HN 0.989 nan 8.190 nan 0.000 0.490 127 G N 3.778 112.569 108.800 -0.015 0.000 2.284 127 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 127 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 127 G C 0.184 175.047 174.900 -0.062 0.000 1.009 127 G CA 0.169 45.256 45.100 -0.022 0.000 0.625 127 G HN 0.883 nan 8.290 nan 0.000 0.501 128 D N 0.782 121.120 120.400 -0.103 0.000 2.443 128 D HA 0.313 4.953 4.640 0.000 0.000 0.234 128 D C 0.543 176.667 176.300 -0.293 0.000 1.172 128 D CA 0.634 54.503 54.000 -0.219 0.000 0.878 128 D CB 0.568 41.176 40.800 -0.319 0.000 1.204 128 D HN 0.343 nan 8.370 nan 0.000 0.453 129 I N 2.621 122.924 120.570 -0.445 0.000 2.378 129 I HA 0.227 4.397 4.170 0.000 0.000 0.291 129 I C 0.192 175.971 176.117 -0.562 0.000 0.992 129 I CA -0.498 60.505 61.300 -0.496 0.000 1.154 129 I CB 1.808 39.359 38.000 -0.749 0.000 1.315 129 I HN 0.133 nan 8.210 nan 0.000 0.448 130 M N 7.189 126.561 119.600 -0.381 0.000 2.114 130 M HA 0.378 4.858 4.480 0.000 0.000 0.332 130 M C -1.367 174.841 176.300 -0.154 0.000 1.014 130 M CA -0.746 54.358 55.300 -0.326 0.000 0.956 130 M CB 1.203 33.686 32.600 -0.195 0.000 1.551 130 M HN 0.431 nan 8.290 nan 0.000 0.427 131 L N 5.936 127.067 121.223 -0.153 0.000 2.410 131 L HA 0.306 4.646 4.340 0.000 0.000 0.273 131 L C -0.317 176.502 176.870 -0.085 0.000 1.152 131 L CA 0.146 54.954 54.840 -0.054 0.000 0.855 131 L CB 0.922 42.991 42.059 0.018 0.000 1.129 131 L HN 0.786 nan 8.230 nan 0.000 0.463 132 I N 5.411 125.861 120.570 -0.201 0.000 2.379 132 I HA 0.084 4.254 4.170 0.000 0.000 0.290 132 I C 1.386 177.300 176.117 -0.337 0.000 1.063 132 I CA 0.181 61.263 61.300 -0.362 0.000 1.351 132 I CB 0.823 38.382 38.000 -0.735 0.000 1.410 132 I HN 0.645 nan 8.210 nan 0.000 0.505 133 R N 3.156 123.560 120.500 -0.160 0.000 2.189 133 R HA 0.107 4.447 4.340 0.000 0.000 0.203 133 R C -0.231 176.090 176.300 0.034 0.000 1.012 133 R CA 0.600 56.692 56.100 -0.012 0.000 1.015 133 R CB 0.448 30.769 30.300 0.034 0.000 0.938 133 R HN 0.703 nan 8.270 nan 0.000 0.472 134 D N -1.524 118.842 120.400 -0.058 0.000 2.764 134 D HA 0.122 4.762 4.640 0.000 0.000 0.293 134 D C -1.620 174.746 176.300 0.110 0.000 1.287 134 D CA -0.492 53.559 54.000 0.085 0.000 0.768 134 D CB 1.027 41.874 40.800 0.078 0.000 1.288 134 D HN 0.265 nan 8.370 nan 0.000 0.426 135 H N -0.856 118.363 119.070 0.249 0.000 2.949 135 H HA 0.738 5.294 4.556 0.000 0.000 0.356 135 H C -0.891 174.506 175.328 0.115 0.000 1.212 135 H CA -1.045 55.127 56.048 0.207 0.000 1.136 135 H CB 1.547 31.501 29.762 0.320 0.000 1.869 135 H HN 0.258 nan 8.280 nan 0.000 0.556 136 I N 2.166 122.919 120.570 0.306 0.000 2.439 136 I HA 0.049 4.219 4.170 0.000 0.000 0.283 136 I C -0.393 175.679 176.117 -0.076 0.000 1.023 136 I CA -0.649 60.713 61.300 0.103 0.000 1.100 136 I CB 1.594 39.605 38.000 0.019 0.000 1.238 136 I HN 0.539 nan 8.210 nan 0.000 0.445 137 N N 6.680 125.254 118.700 -0.210 0.000 3.322 137 N HA 0.138 4.878 4.740 0.000 0.000 0.290 137 N C 0.939 176.120 175.510 -0.549 0.000 1.297 137 N CA -0.245 52.597 53.050 -0.346 0.000 1.167 137 N CB 0.384 38.703 38.487 -0.280 0.000 1.434 137 N HN 0.492 nan 8.380 nan 0.000 0.526 138 L N 2.276 123.217 121.223 -0.470 0.000 2.034 138 L HA -0.146 4.194 4.340 0.000 0.000 0.217 138 L C -0.610 176.134 176.870 -0.210 0.000 1.077 138 L CA 2.078 56.687 54.840 -0.385 0.000 0.769 138 L CB -1.472 40.491 42.059 -0.160 0.000 0.890 138 L HN 0.421 nan 8.230 nan 0.000 0.435 139 P HA -0.087 nan 4.420 nan 0.000 0.216 139 P C 1.648 178.929 177.300 -0.033 0.000 1.153 139 P CA 1.629 64.694 63.100 -0.058 0.000 0.848 139 P CB -0.254 31.413 31.700 -0.055 0.000 0.787 140 G N -1.166 107.583 108.800 -0.084 0.000 2.485 140 G HA2 -0.275 3.685 3.960 0.000 0.000 0.221 140 G HA3 -0.275 3.685 3.960 0.000 0.000 0.221 140 G C 1.189 176.173 174.900 0.139 0.000 1.115 140 G CA 0.456 45.552 45.100 -0.007 0.000 0.751 140 G HN 0.098 nan 8.290 nan 0.000 0.567 141 F N 1.902 121.868 119.950 0.027 0.000 2.075 141 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 141 F C 3.090 178.904 175.800 0.023 0.000 1.113 141 F CA 1.122 59.139 58.000 0.029 0.000 1.218 141 F CB -1.103 37.914 39.000 0.028 0.000 0.984 141 F HN 0.307 nan 8.300 nan 0.000 0.472 142 S N -0.666 115.165 115.700 0.219 0.000 2.474 142 S HA 0.153 4.623 4.470 0.000 0.000 0.235 142 S C 1.743 176.395 174.600 0.088 0.000 0.997 142 S CA 1.216 59.490 58.200 0.123 0.000 0.949 142 S CB -0.220 63.033 63.200 0.088 0.000 0.766 142 S HN 0.646 nan 8.310 nan 0.000 0.517 143 G N -0.246 108.607 108.800 0.088 0.000 2.318 143 G HA2 -0.121 3.839 3.960 0.000 0.000 0.172 143 G HA3 -0.121 3.839 3.960 0.000 0.000 0.172 143 G C -0.081 174.846 174.900 0.045 0.000 1.002 143 G CA -0.180 44.958 45.100 0.063 0.000 0.697 143 G HN 0.416 nan 8.290 nan 0.000 0.483 144 Q N 1.417 121.237 119.800 0.035 0.000 2.837 144 Q HA 0.248 4.588 4.340 0.000 0.000 0.235 144 Q C -0.382 175.618 176.000 -0.001 0.000 1.348 144 Q CA 0.030 55.841 55.803 0.014 0.000 0.990 144 Q CB 0.193 28.931 28.738 0.000 0.000 1.570 144 Q HN 0.473 nan 8.270 nan 0.000 0.575 145 N N 1.988 120.693 118.700 0.008 0.000 2.314 145 N HA 0.276 5.016 4.740 0.000 0.000 0.294 145 N C -1.993 173.510 175.510 -0.011 0.000 1.029 145 N CA -1.905 51.140 53.050 -0.009 0.000 0.845 145 N CB 2.073 40.562 38.487 0.003 0.000 1.321 145 N HN -0.001 nan 8.380 nan 0.000 0.481 146 P HA -0.076 nan 4.420 nan 0.000 0.220 146 P C 1.146 178.414 177.300 -0.053 0.000 1.148 146 P CA 0.513 63.599 63.100 -0.024 0.000 0.803 146 P CB 0.608 32.271 31.700 -0.062 0.000 0.782 147 L N -0.973 120.179 121.223 -0.119 0.000 2.599 147 L HA 0.132 4.472 4.340 0.000 0.000 0.230 147 L C 1.507 178.297 176.870 -0.134 0.000 1.141 147 L CA 0.151 54.868 54.840 -0.205 0.000 0.877 147 L CB -1.531 40.348 42.059 -0.300 0.000 1.009 147 L HN -0.074 nan 8.230 nan 0.000 0.447 148 R N 0.651 121.114 120.500 -0.061 0.000 2.640 148 R HA 0.359 4.699 4.340 0.000 0.000 0.270 148 R C 0.459 176.732 176.300 -0.045 0.000 1.024 148 R CA 1.129 57.207 56.100 -0.036 0.000 1.085 148 R CB 0.120 30.424 30.300 0.007 0.000 0.963 148 R HN 0.376 nan 8.270 nan 0.000 0.426 149 G N 4.115 112.883 108.800 -0.053 0.000 2.525 149 G HA2 -0.167 3.793 3.960 0.000 0.000 0.685 149 G HA3 -0.167 3.793 3.960 0.000 0.000 0.685 149 G C -2.715 172.146 174.900 -0.066 0.000 1.290 149 G CA -0.886 44.177 45.100 -0.061 0.000 0.915 149 G HN 0.524 nan 8.290 nan 0.000 0.548 150 P HA 0.205 nan 4.420 nan 0.000 0.265 150 P C -0.325 176.958 177.300 -0.028 0.000 1.193 150 P CA 0.019 63.094 63.100 -0.041 0.000 0.765 150 P CB 0.650 32.335 31.700 -0.025 0.000 0.823 151 N N 2.040 120.719 118.700 -0.034 0.000 2.444 151 N HA 0.058 4.798 4.740 0.000 0.000 0.271 151 N C -0.655 174.901 175.510 0.077 0.000 1.069 151 N CA -0.236 52.817 53.050 0.005 0.000 0.965 151 N CB 0.286 38.748 38.487 -0.042 0.000 1.092 151 N HN 0.200 nan 8.380 nan 0.000 0.476 152 D N 2.550 123.056 120.400 0.178 0.000 2.380 152 D HA 0.067 4.707 4.640 0.000 0.000 0.230 152 D C 0.408 176.805 176.300 0.162 0.000 1.154 152 D CA -0.185 53.935 54.000 0.200 0.000 0.859 152 D CB 0.861 41.894 40.800 0.388 0.000 1.045 152 D HN 0.594 nan 8.370 nan 0.000 0.495 153 E N 2.476 122.707 120.200 0.051 0.000 2.455 153 E HA -0.136 4.215 4.350 0.000 0.000 0.202 153 E C 1.591 178.155 176.600 -0.059 0.000 1.045 153 E CA 0.676 57.077 56.400 0.002 0.000 0.872 153 E CB 0.095 29.784 29.700 -0.017 0.000 0.792 153 E HN 0.342 nan 8.360 nan 0.000 0.542 154 R N -1.619 118.812 120.500 -0.114 0.000 2.276 154 R HA 0.022 4.362 4.340 0.000 0.000 0.203 154 R C 0.735 176.863 176.300 -0.287 0.000 1.017 154 R CA 0.722 56.657 56.100 -0.276 0.000 1.010 154 R CB 0.124 30.061 30.300 -0.604 0.000 0.900 154 R HN 0.178 nan 8.270 nan 0.000 0.469 155 F N -2.282 117.647 119.950 -0.035 0.000 2.537 155 F HA 0.431 4.958 4.527 0.000 0.000 0.277 155 F C 1.252 176.783 175.800 -0.449 0.000 1.013 155 F CA 0.702 58.581 58.000 -0.202 0.000 1.332 155 F CB 0.636 39.552 39.000 -0.140 0.000 1.108 155 F HN 0.051 nan 8.300 nan 0.000 0.679 156 G N -1.116 107.515 108.800 -0.283 0.000 2.450 156 G HA2 0.204 4.164 3.960 0.000 0.000 0.273 156 G HA3 0.204 4.164 3.960 0.000 0.000 0.273 156 G C -1.773 173.048 174.900 -0.131 0.000 1.221 156 G CA -0.769 44.032 45.100 -0.499 0.000 0.900 156 G HN -0.183 nan 8.290 nan 0.000 0.483 157 D N -0.047 120.329 120.400 -0.041 0.000 2.354 157 D HA 0.322 4.962 4.640 0.000 0.000 0.247 157 D C 1.102 177.494 176.300 0.153 0.000 1.138 157 D CA -0.627 53.432 54.000 0.098 0.000 0.958 157 D CB 1.851 42.713 40.800 0.104 0.000 1.144 157 D HN 0.229 nan 8.370 nan 0.000 0.458 158 R N 0.632 121.114 120.500 -0.030 0.000 2.061 158 R HA -0.041 4.299 4.340 0.000 0.000 0.230 158 R C 0.366 176.381 176.300 -0.476 0.000 1.140 158 R CA 1.056 56.946 56.100 -0.351 0.000 0.940 158 R CB -0.289 29.618 30.300 -0.655 0.000 0.839 158 R HN 0.375 nan 8.270 nan 0.000 0.429 159 F N 3.125 123.119 119.950 0.073 0.000 2.344 159 F HA 0.358 4.885 4.527 -0.000 0.000 0.344 159 F C -1.690 174.154 175.800 0.074 0.000 1.140 159 F CA -2.251 55.785 58.000 0.060 0.000 1.256 159 F CB 0.495 39.522 39.000 0.044 0.000 1.573 159 F HN 0.019 nan 8.300 nan 0.000 0.547 160 P HA 0.322 nan 4.420 nan 0.000 0.274 160 P C -0.583 176.800 177.300 0.138 0.000 1.231 160 P CA -0.262 62.940 63.100 0.170 0.000 0.790 160 P CB 1.540 33.365 31.700 0.208 0.000 0.951 161 A N 2.765 125.645 122.820 0.100 0.000 2.303 161 A HA 0.552 4.872 4.320 0.000 0.000 0.317 161 A C 0.784 178.396 177.584 0.047 0.000 1.149 161 A CA -0.513 51.569 52.037 0.075 0.000 0.822 161 A CB 0.497 19.531 19.000 0.056 0.000 1.131 161 A HN 0.492 nan 8.150 nan 0.000 0.493 162 M N 1.174 120.795 119.600 0.035 0.000 2.300 162 M HA 0.063 4.543 4.480 0.000 0.000 0.313 162 M C 1.442 177.713 176.300 -0.048 0.000 0.988 162 M CA 0.422 55.714 55.300 -0.014 0.000 1.012 162 M CB -0.667 31.940 32.600 0.011 0.000 1.586 162 M HN 0.734 nan 8.290 nan 0.000 0.562 163 S N 1.931 117.627 115.700 -0.007 0.000 2.440 163 S HA -0.139 4.331 4.470 0.000 0.000 0.238 163 S C 1.042 175.639 174.600 -0.005 0.000 1.010 163 S CA 1.723 59.923 58.200 -0.001 0.000 0.972 163 S CB -0.510 62.701 63.200 0.019 0.000 0.774 163 S HN 0.600 nan 8.310 nan 0.000 0.501 164 D N 0.431 120.821 120.400 -0.017 0.000 2.462 164 D HA 0.520 5.160 4.640 0.000 0.000 0.221 164 D C 1.234 177.501 176.300 -0.055 0.000 1.173 164 D CA 0.304 54.298 54.000 -0.011 0.000 0.831 164 D CB -0.280 40.522 40.800 0.003 0.000 1.001 164 D HN 0.191 nan 8.370 nan 0.000 0.499 165 A N 0.492 123.223 122.820 -0.148 0.000 1.859 165 A HA -0.209 4.111 4.320 0.000 0.000 0.218 165 A C 0.356 177.725 177.584 -0.358 0.000 1.242 165 A CA 0.990 52.820 52.037 -0.344 0.000 0.661 165 A CB -1.408 17.197 19.000 -0.658 0.000 0.842 165 A HN 0.351 nan 8.150 nan 0.000 0.455 166 Y N 1.170 121.480 120.300 0.017 0.000 2.584 166 Y HA 0.318 4.868 4.550 -0.000 0.000 0.351 166 Y C 0.342 176.293 175.900 0.085 0.000 1.030 166 Y CA -0.833 57.300 58.100 0.055 0.000 1.332 166 Y CB -0.558 37.925 38.460 0.039 0.000 1.148 166 Y HN 0.394 nan 8.280 nan 0.000 0.528 167 D N 3.035 123.548 120.400 0.189 0.000 2.662 167 D HA -0.141 4.499 4.640 0.000 0.000 0.233 167 D C 1.495 177.893 176.300 0.164 0.000 1.129 167 D CA 0.399 54.490 54.000 0.151 0.000 0.851 167 D CB 0.772 41.655 40.800 0.139 0.000 1.152 167 D HN 0.472 nan 8.370 nan 0.000 0.507 168 R N 2.731 123.299 120.500 0.113 0.000 2.092 168 R HA -0.114 4.226 4.340 0.000 0.000 0.231 168 R C 1.303 177.653 176.300 0.083 0.000 1.119 168 R CA 1.572 57.731 56.100 0.099 0.000 0.970 168 R CB -0.368 29.975 30.300 0.072 0.000 0.864 168 R HN 0.541 nan 8.270 nan 0.000 0.440 169 T N 1.254 115.846 114.554 0.064 0.000 2.698 169 T HA -0.133 4.217 4.350 0.000 0.000 0.260 169 T C 1.776 176.488 174.700 0.020 0.000 1.044 169 T CA 1.398 63.520 62.100 0.036 0.000 1.149 169 T CB -0.200 68.680 68.868 0.021 0.000 0.864 169 T HN 0.079 nan 8.240 nan 0.000 0.419 170 M N 1.104 120.713 119.600 0.015 0.000 2.106 170 M HA -0.061 4.419 4.480 0.000 0.000 0.259 170 M C 2.152 178.427 176.300 -0.042 0.000 1.068 170 M CA 1.497 56.747 55.300 -0.084 0.000 1.100 170 M CB -0.508 32.065 32.600 -0.045 0.000 1.351 170 M HN 0.054 nan 8.290 nan 0.000 0.404 171 R N -1.008 119.580 120.500 0.146 0.000 2.081 171 R HA -0.151 4.189 4.340 0.000 0.000 0.235 171 R C 2.240 178.614 176.300 0.123 0.000 1.131 171 R CA 1.364 57.593 56.100 0.214 0.000 0.960 171 R CB -0.285 30.147 30.300 0.220 0.000 0.856 171 R HN 0.433 nan 8.270 nan 0.000 0.436 172 Q N 0.448 120.295 119.800 0.079 0.000 2.045 172 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 172 Q C 2.122 178.151 176.000 0.047 0.000 0.991 172 Q CA 1.739 57.577 55.803 0.059 0.000 0.851 172 Q CB -0.297 28.466 28.738 0.042 0.000 0.911 172 Q HN 0.394 nan 8.270 nan 0.000 0.418 173 R N 0.279 120.783 120.500 0.007 0.000 2.073 173 R HA -0.069 4.271 4.340 0.000 0.000 0.234 173 R C 2.337 178.636 176.300 -0.001 0.000 1.134 173 R CA 1.200 57.288 56.100 -0.021 0.000 0.952 173 R CB -0.535 29.715 30.300 -0.082 0.000 0.850 173 R HN 0.255 nan 8.270 nan 0.000 0.433 174 A N 1.434 124.245 122.820 -0.015 0.000 1.940 174 A HA -0.156 4.164 4.320 0.000 0.000 0.219 174 A C 2.214 179.967 177.584 0.282 0.000 1.176 174 A CA 1.263 53.368 52.037 0.113 0.000 0.631 174 A CB -0.543 18.623 19.000 0.276 0.000 0.814 174 A HN 0.172 nan 8.150 nan 0.000 0.446 175 L N -0.454 120.885 121.223 0.193 0.000 1.994 175 L HA -0.190 4.150 4.340 0.000 0.000 0.208 175 L C 2.957 179.957 176.870 0.217 0.000 1.071 175 L CA 1.681 56.630 54.840 0.182 0.000 0.745 175 L CB -0.490 41.638 42.059 0.114 0.000 0.892 175 L HN 0.352 nan 8.230 nan 0.000 0.431 176 S N -0.888 114.900 115.700 0.147 0.000 2.353 176 S HA -0.215 4.255 4.470 0.000 0.000 0.222 176 S C 1.978 176.665 174.600 0.145 0.000 1.035 176 S CA 1.924 60.195 58.200 0.119 0.000 1.025 176 S CB -0.600 62.641 63.200 0.068 0.000 0.902 176 S HN 0.432 nan 8.310 nan 0.000 0.440 177 T N 1.276 115.919 114.554 0.149 0.000 2.721 177 T HA -0.190 4.160 4.350 0.000 0.000 0.268 177 T C 1.282 176.147 174.700 0.275 0.000 1.038 177 T CA 1.297 63.490 62.100 0.155 0.000 1.145 177 T CB -0.372 68.553 68.868 0.096 0.000 0.858 177 T HN 0.581 nan 8.240 nan 0.000 0.459 178 W N 1.676 123.076 121.300 0.167 0.000 2.358 178 W HA -0.147 4.513 4.660 -0.000 0.000 0.303 178 W C 2.051 178.600 176.519 0.050 0.000 1.208 178 W CA 1.088 58.510 57.345 0.130 0.000 1.274 178 W CB -0.154 29.349 29.460 0.072 0.000 1.138 178 W HN 0.152 nan 8.180 nan 0.000 0.515 179 K N 0.523 121.044 120.400 0.202 0.000 2.032 179 K HA -0.237 4.083 4.320 0.000 0.000 0.209 179 K C 1.710 178.296 176.600 -0.024 0.000 1.048 179 K CA 1.916 58.239 56.287 0.061 0.000 0.927 179 K CB -0.930 31.625 32.500 0.092 0.000 0.712 179 K HN 0.341 nan 8.250 nan 0.000 0.441 180 Q N 0.107 119.912 119.800 0.009 0.000 2.903 180 Q HA 0.088 4.428 4.340 0.000 0.000 0.295 180 Q C 0.637 176.607 176.000 -0.051 0.000 1.157 180 Q CA 0.332 56.125 55.803 -0.017 0.000 0.930 180 Q CB -0.024 28.718 28.738 0.006 0.000 1.571 180 Q HN 0.267 nan 8.270 nan 0.000 0.440 181 M N -0.568 118.957 119.600 -0.125 0.000 2.227 181 M HA 0.199 4.679 4.480 0.000 0.000 0.422 181 M C 0.216 176.365 176.300 -0.253 0.000 0.947 181 M CA 0.538 55.724 55.300 -0.190 0.000 1.034 181 M CB 1.191 33.629 32.600 -0.271 0.000 2.060 181 M HN 0.533 nan 8.290 nan 0.000 0.689 182 G N 2.617 111.289 108.800 -0.214 0.000 2.334 182 G HA2 -0.231 3.729 3.960 0.000 0.000 0.279 182 G HA3 -0.231 3.729 3.960 0.000 0.000 0.279 182 G C 0.286 175.023 174.900 -0.272 0.000 0.918 182 G CA 0.664 45.651 45.100 -0.188 0.000 1.314 182 G HN 0.572 nan 8.290 nan 0.000 0.463 183 E N -0.189 119.756 120.200 -0.424 0.000 2.250 183 E HA -0.001 4.349 4.350 0.000 0.000 0.192 183 E C 2.020 178.496 176.600 -0.207 0.000 0.986 183 E CA 0.969 57.073 56.400 -0.494 0.000 0.849 183 E CB 0.025 29.013 29.700 -1.188 0.000 0.797 183 E HN 0.712 nan 8.360 nan 0.000 0.482 184 Q N -1.174 118.563 119.800 -0.104 0.000 2.999 184 Q HA -0.251 4.089 4.340 0.000 0.000 0.198 184 Q C 0.652 176.684 176.000 0.054 0.000 2.818 184 Q CA 1.761 57.552 55.803 -0.019 0.000 0.236 184 Q CB -1.368 27.352 28.738 -0.030 0.000 0.201 184 Q HN 0.136 nan 8.270 nan 0.000 0.436 185 R N 3.162 123.714 120.500 0.087 0.000 2.291 185 R HA 0.161 4.501 4.340 0.000 0.000 0.333 185 R C -0.298 176.190 176.300 0.313 0.000 1.082 185 R CA 0.319 56.503 56.100 0.141 0.000 0.948 185 R CB 0.272 30.638 30.300 0.111 0.000 1.009 185 R HN 0.070 nan 8.270 nan 0.000 0.460 186 E N 2.787 123.111 120.200 0.207 0.000 2.413 186 E HA -0.073 4.277 4.350 0.000 0.000 0.263 186 E C -0.387 176.126 176.600 -0.145 0.000 1.015 186 E CA -0.309 56.206 56.400 0.192 0.000 0.916 186 E CB 0.555 30.308 29.700 0.088 0.000 0.947 186 E HN 0.380 nan 8.360 nan 0.000 0.440 187 L N 5.047 125.936 121.223 -0.556 0.000 2.534 187 L HA -0.094 4.246 4.340 0.000 0.000 0.271 187 L C 0.577 177.159 176.870 -0.479 0.000 1.178 187 L CA 0.752 55.010 54.840 -0.969 0.000 0.907 187 L CB 0.272 41.715 42.059 -1.026 0.000 1.164 187 L HN 0.327 nan 8.230 nan 0.000 0.482 188 Q N 3.963 123.460 119.800 -0.505 0.000 2.318 188 Q HA 0.345 4.685 4.340 0.000 0.000 0.222 188 Q C -0.567 175.298 176.000 -0.224 0.000 1.003 188 Q CA -0.241 55.336 55.803 -0.376 0.000 0.936 188 Q CB 1.270 29.527 28.738 -0.802 0.000 1.204 188 Q HN 0.610 nan 8.270 nan 0.000 0.524 189 E N -1.199 118.983 120.200 -0.030 0.000 2.304 189 E HA 0.622 4.972 4.350 0.000 0.000 0.277 189 E C -1.206 175.490 176.600 0.160 0.000 0.898 189 E CA -0.399 56.023 56.400 0.036 0.000 0.764 189 E CB 1.674 31.391 29.700 0.028 0.000 1.216 189 E HN 0.738 nan 8.360 nan 0.000 0.419 190 G N 1.098 109.981 108.800 0.139 0.000 2.570 190 G HA2 0.362 4.322 3.960 0.000 0.000 0.310 190 G HA3 0.362 4.322 3.960 0.000 0.000 0.310 190 G C -1.283 173.665 174.900 0.080 0.000 1.266 190 G CA -0.503 44.684 45.100 0.146 0.000 0.825 190 G HN 0.333 nan 8.290 nan 0.000 0.483 191 T N 0.592 115.191 114.554 0.075 0.000 2.786 191 T HA 0.470 4.820 4.350 0.000 0.000 0.283 191 T C -1.324 173.449 174.700 0.122 0.000 0.992 191 T CA -0.064 62.082 62.100 0.077 0.000 0.954 191 T CB 1.101 70.004 68.868 0.058 0.000 0.934 191 T HN 0.463 nan 8.240 nan 0.000 0.440 192 Y N 4.090 124.391 120.300 0.001 0.000 2.313 192 Y HA 0.572 5.122 4.550 0.000 0.000 0.332 192 Y C -0.318 175.607 175.900 0.041 0.000 1.071 192 Y CA -0.646 57.463 58.100 0.015 0.000 1.169 192 Y CB 0.806 39.254 38.460 -0.021 0.000 1.192 192 Y HN 0.421 nan 8.280 nan 0.000 0.487 193 V N 9.223 128.886 119.914 -0.418 0.000 2.384 193 V HA 0.392 4.512 4.120 0.000 0.000 0.287 193 V C -0.578 175.202 176.094 -0.523 0.000 1.020 193 V CA -0.854 61.256 62.300 -0.316 0.000 0.850 193 V CB 1.108 32.823 31.823 -0.180 0.000 0.987 193 V HN 0.979 nan 8.190 nan 0.000 0.436 194 M N 7.246 126.661 119.600 -0.308 0.000 2.216 194 M HA 0.643 5.123 4.480 0.000 0.000 0.356 194 M C -1.620 174.597 176.300 -0.138 0.000 1.205 194 M CA -0.031 55.142 55.300 -0.211 0.000 1.122 194 M CB 1.468 34.037 32.600 -0.052 0.000 1.571 194 M HN 0.532 nan 8.290 nan 0.000 0.464 195 V N 4.852 124.719 119.914 -0.079 0.000 2.709 195 V HA 0.575 4.695 4.120 0.000 0.000 0.308 195 V C 0.368 176.475 176.094 0.020 0.000 1.062 195 V CA -0.140 62.140 62.300 -0.033 0.000 0.901 195 V CB 1.516 33.325 31.823 -0.024 0.000 1.003 195 V HN 1.114 nan 8.190 nan 0.000 0.425 196 A N 3.920 126.755 122.820 0.025 0.000 1.843 196 A HA 0.407 4.727 4.320 0.000 0.000 0.213 196 A C 1.542 179.186 177.584 0.100 0.000 1.239 196 A CA 0.885 52.962 52.037 0.066 0.000 0.606 196 A CB -1.129 17.892 19.000 0.035 0.000 0.903 196 A HN 1.345 nan 8.150 nan 0.000 0.455 197 G N 0.329 109.153 108.800 0.041 0.000 2.552 197 G HA2 0.126 4.086 3.960 0.000 0.000 0.228 197 G HA3 0.126 4.086 3.960 0.000 0.000 0.228 197 G C -0.833 174.031 174.900 -0.059 0.000 1.150 197 G CA 0.210 45.311 45.100 0.003 0.000 0.857 197 G HN 0.373 nan 8.290 nan 0.000 0.512 198 P HA -0.042 nan 4.420 nan 0.000 0.222 198 P C 1.175 178.133 177.300 -0.570 0.000 1.153 198 P CA 0.893 63.697 63.100 -0.494 0.000 0.798 198 P CB 0.005 31.435 31.700 -0.450 0.000 0.796 199 S N -0.285 115.203 115.700 -0.354 0.000 2.580 199 S HA 0.165 4.635 4.470 0.000 0.000 0.266 199 S C 0.017 174.410 174.600 -0.345 0.000 1.354 199 S CA -0.420 57.585 58.200 -0.326 0.000 1.008 199 S CB -0.258 62.857 63.200 -0.142 0.000 0.898 199 S HN -0.131 nan 8.310 nan 0.000 0.555 200 F N 0.882 120.799 119.950 -0.054 0.000 2.378 200 F HA 0.471 4.998 4.527 0.000 0.000 0.325 200 F C 1.024 176.804 175.800 -0.034 0.000 1.097 200 F CA -1.183 56.793 58.000 -0.040 0.000 1.079 200 F CB 0.344 39.326 39.000 -0.030 0.000 1.240 200 F HN 0.585 nan 8.300 nan 0.000 0.519 201 E N -0.093 120.240 120.200 0.222 0.000 2.438 201 E HA 0.195 4.545 4.350 0.000 0.000 0.261 201 E C 0.113 176.745 176.600 0.054 0.000 1.103 201 E CA 0.106 56.559 56.400 0.089 0.000 0.959 201 E CB 0.194 29.923 29.700 0.048 0.000 0.958 201 E HN 0.592 nan 8.360 nan 0.000 0.447 202 T N -2.554 112.012 114.554 0.019 0.000 2.948 202 T HA 0.286 4.636 4.350 0.000 0.000 0.285 202 T C 1.083 175.749 174.700 -0.057 0.000 1.019 202 T CA -0.835 61.264 62.100 -0.002 0.000 1.013 202 T CB 1.011 69.892 68.868 0.022 0.000 1.117 202 T HN 0.099 nan 8.240 nan 0.000 0.533 203 V N 1.364 121.197 119.914 -0.136 0.000 2.392 203 V HA -0.122 3.998 4.120 0.000 0.000 0.249 203 V C 3.094 179.079 176.094 -0.182 0.000 1.059 203 V CA 2.328 64.466 62.300 -0.271 0.000 1.051 203 V CB -1.679 29.743 31.823 -0.668 0.000 0.658 203 V HN 1.055 nan 8.190 nan 0.000 0.455 204 A N -0.359 122.421 122.820 -0.067 0.000 1.898 204 A HA -0.203 4.117 4.320 0.000 0.000 0.216 204 A C 2.199 179.783 177.584 -0.000 0.000 1.181 204 A CA 1.666 53.714 52.037 0.017 0.000 0.620 204 A CB -0.414 18.640 19.000 0.089 0.000 0.819 204 A HN 0.601 nan 8.150 nan 0.000 0.442 205 E N -1.051 119.147 120.200 -0.003 0.000 2.077 205 E HA -0.196 4.154 4.350 0.000 0.000 0.193 205 E C 2.038 178.627 176.600 -0.018 0.000 0.989 205 E CA 1.132 57.531 56.400 -0.001 0.000 0.800 205 E CB -0.381 29.323 29.700 0.007 0.000 0.746 205 E HN 0.634 nan 8.360 nan 0.000 0.452 206 C N 0.909 120.186 119.300 -0.038 0.000 2.413 206 C HA -0.125 4.335 4.460 0.000 0.000 0.276 206 C C 2.565 177.523 174.990 -0.054 0.000 1.248 206 C CA 0.799 59.785 59.018 -0.053 0.000 1.742 206 C CB -0.833 26.859 27.740 -0.080 0.000 2.017 206 C HN 0.363 nan 8.230 nan 0.000 0.481 207 R N 0.149 120.618 120.500 -0.052 0.000 2.115 207 R HA -0.086 4.254 4.340 0.000 0.000 0.226 207 R C 2.111 178.400 176.300 -0.018 0.000 1.100 207 R CA 1.659 57.737 56.100 -0.037 0.000 0.980 207 R CB -0.729 29.555 30.300 -0.026 0.000 0.875 207 R HN 0.652 nan 8.270 nan 0.000 0.445 208 V N -0.447 119.463 119.914 -0.008 0.000 2.548 208 V HA -0.121 3.999 4.120 0.000 0.000 0.249 208 V C 1.905 177.998 176.094 -0.003 0.000 1.055 208 V CA 1.352 63.654 62.300 0.003 0.000 1.065 208 V CB -0.335 31.497 31.823 0.015 0.000 0.681 208 V HN 0.038 nan 8.190 nan 0.000 0.462 209 L N 0.891 122.104 121.223 -0.016 0.000 2.056 209 L HA -0.109 4.231 4.340 0.000 0.000 0.207 209 L C 2.814 179.662 176.870 -0.037 0.000 1.078 209 L CA 2.464 57.288 54.840 -0.028 0.000 0.749 209 L CB -1.414 40.619 42.059 -0.044 0.000 0.901 209 L HN 0.619 nan 8.230 nan 0.000 0.433 210 Q N -0.102 119.672 119.800 -0.044 0.000 2.119 210 Q HA -0.263 4.077 4.340 0.000 0.000 0.201 210 Q C 2.220 178.199 176.000 -0.036 0.000 0.972 210 Q CA 1.780 57.550 55.803 -0.055 0.000 0.847 210 Q CB -0.026 28.676 28.738 -0.060 0.000 0.903 210 Q HN 0.461 nan 8.270 nan 0.000 0.433 211 K N -0.173 120.215 120.400 -0.020 0.000 2.103 211 K HA -0.093 4.227 4.320 0.000 0.000 0.204 211 K C 2.042 178.644 176.600 0.003 0.000 1.052 211 K CA 0.541 56.823 56.287 -0.007 0.000 0.945 211 K CB 0.066 32.567 32.500 0.001 0.000 0.722 211 K HN 0.160 nan 8.250 nan 0.000 0.443 212 L N 0.000 121.228 121.223 0.008 0.000 2.353 212 L HA -0.010 4.330 4.340 0.000 0.000 0.220 212 L C 1.348 178.232 176.870 0.023 0.000 1.133 212 L CA 2.036 56.892 54.840 0.027 0.000 0.798 212 L CB -0.141 41.940 42.059 0.036 0.000 0.922 212 L HN 0.578 nan 8.230 nan 0.000 0.445 213 G N -2.619 106.181 108.800 0.000 0.000 2.168 213 G HA2 -0.120 3.840 3.960 0.000 0.000 0.197 213 G HA3 -0.120 3.840 3.960 0.000 0.000 0.197 213 G C 0.468 175.358 174.900 -0.016 0.000 0.997 213 G CA 0.003 45.100 45.100 -0.004 0.000 0.658 213 G HN 0.659 nan 8.290 nan 0.000 0.513 214 A N -0.121 122.680 122.820 -0.031 0.000 2.351 214 A HA 0.652 4.972 4.320 0.000 0.000 0.257 214 A C 0.908 178.437 177.584 -0.090 0.000 1.087 214 A CA 0.672 52.681 52.037 -0.047 0.000 0.798 214 A CB 0.519 19.480 19.000 -0.065 0.000 1.033 214 A HN 0.114 nan 8.150 nan 0.000 0.488 215 D N -0.405 119.942 120.400 -0.089 0.000 2.455 215 D HA 0.361 5.001 4.640 0.000 0.000 0.228 215 D C 0.329 176.541 176.300 -0.146 0.000 1.070 215 D CA 1.279 55.154 54.000 -0.208 0.000 0.881 215 D CB 0.721 41.415 40.800 -0.177 0.000 1.087 215 D HN 0.690 nan 8.370 nan 0.000 0.498 216 A N 0.617 123.435 122.820 -0.003 0.000 2.515 216 A HA 0.598 4.918 4.320 0.000 0.000 0.298 216 A C -1.420 176.103 177.584 -0.102 0.000 1.059 216 A CA -0.609 51.464 52.037 0.059 0.000 0.698 216 A CB 2.391 21.549 19.000 0.263 0.000 1.289 216 A HN -0.075 nan 8.150 nan 0.000 0.404 217 V N 1.480 121.322 119.914 -0.121 0.000 2.588 217 V HA 0.901 5.021 4.120 0.000 0.000 0.304 217 V C 0.174 176.165 176.094 -0.172 0.000 1.042 217 V CA 0.744 62.895 62.300 -0.248 0.000 0.877 217 V CB 1.415 33.170 31.823 -0.113 0.000 0.996 217 V HN 1.749 nan 8.190 nan 0.000 0.425 218 G N 4.773 113.356 108.800 -0.362 0.000 2.921 218 G HA2 0.590 4.550 3.960 0.000 0.000 0.291 218 G HA3 0.590 4.550 3.960 0.000 0.000 0.291 218 G C -0.707 174.263 174.900 0.117 0.000 1.370 218 G CA -0.681 44.459 45.100 0.068 0.000 0.847 218 G HN 0.688 nan 8.290 nan 0.000 0.532 219 M N 1.265 121.048 119.600 0.305 0.000 2.875 219 M HA 0.333 4.813 4.480 0.000 0.000 0.403 219 M C 0.023 176.486 176.300 0.272 0.000 1.304 219 M CA -0.351 55.124 55.300 0.292 0.000 0.854 219 M CB 0.889 33.744 32.600 0.425 0.000 1.415 219 M HN 0.622 nan 8.290 nan 0.000 0.505 220 S N -2.689 113.158 115.700 0.244 0.000 2.815 220 S HA 0.654 5.124 4.470 0.000 0.000 0.296 220 S C 0.414 175.049 174.600 0.058 0.000 1.224 220 S CA 0.208 58.431 58.200 0.037 0.000 0.938 220 S CB 1.790 64.894 63.200 -0.159 0.000 1.285 220 S HN 0.234 nan 8.310 nan 0.000 0.549 221 T N 0.079 114.572 114.554 -0.101 0.000 12.892 221 T HA -0.274 4.076 4.350 0.000 0.000 0.418 221 T C 1.360 176.013 174.700 -0.078 0.000 1.450 221 T CA 1.639 63.653 62.100 -0.144 0.000 2.382 221 T CB -2.173 66.487 68.868 -0.347 0.000 2.816 221 T HN 1.122 nan 8.240 nan 0.000 0.702 222 V N 2.964 122.856 119.914 -0.037 0.000 2.380 222 V HA -0.152 3.968 4.120 0.000 0.000 0.251 222 V C -0.319 175.687 176.094 -0.147 0.000 1.063 222 V CA 2.730 64.939 62.300 -0.151 0.000 1.055 222 V CB -1.527 30.111 31.823 -0.308 0.000 0.657 222 V HN 0.447 nan 8.190 nan 0.000 0.455 223 P HA -0.099 nan 4.420 nan 0.000 0.216 223 P C 1.536 178.777 177.300 -0.099 0.000 1.153 223 P CA 1.194 64.230 63.100 -0.107 0.000 0.848 223 P CB 0.043 31.681 31.700 -0.103 0.000 0.787 224 E N -0.676 119.464 120.200 -0.099 0.000 2.051 224 E HA -0.130 4.220 4.350 0.000 0.000 0.192 224 E C 2.030 178.590 176.600 -0.066 0.000 0.991 224 E CA 1.076 57.421 56.400 -0.092 0.000 0.799 224 E CB -1.210 28.437 29.700 -0.090 0.000 0.748 224 E HN -0.036 nan 8.360 nan 0.000 0.449 225 V N 0.762 120.650 119.914 -0.043 0.000 2.287 225 V HA -0.286 3.834 4.120 0.000 0.000 0.248 225 V C 2.117 178.188 176.094 -0.039 0.000 1.053 225 V CA 1.619 63.896 62.300 -0.038 0.000 1.027 225 V CB -0.407 31.427 31.823 0.018 0.000 0.646 225 V HN 0.202 nan 8.190 nan 0.000 0.447 226 I N 0.294 120.851 120.570 -0.022 0.000 2.091 226 I HA -0.222 3.948 4.170 0.000 0.000 0.239 226 I C 2.497 178.597 176.117 -0.029 0.000 1.061 226 I CA 2.198 63.492 61.300 -0.011 0.000 1.317 226 I CB -0.647 37.334 38.000 -0.032 0.000 1.031 226 I HN 0.307 nan 8.210 nan 0.000 0.401 227 V N -0.411 119.462 119.914 -0.069 0.000 2.759 227 V HA -0.098 4.022 4.120 0.000 0.000 0.256 227 V C 2.304 178.364 176.094 -0.056 0.000 1.080 227 V CA 1.461 63.713 62.300 -0.080 0.000 1.101 227 V CB -0.945 30.782 31.823 -0.160 0.000 0.698 227 V HN 0.334 nan 8.190 nan 0.000 0.477 228 A N 0.811 123.599 122.820 -0.054 0.000 1.841 228 A HA -0.095 4.225 4.320 0.000 0.000 0.214 228 A C 2.415 179.985 177.584 -0.023 0.000 1.195 228 A CA 1.676 53.691 52.037 -0.036 0.000 0.611 228 A CB -0.692 18.298 19.000 -0.017 0.000 0.835 228 A HN 0.491 nan 8.150 nan 0.000 0.443 229 R N -1.021 119.467 120.500 -0.021 0.000 2.127 229 R HA -0.168 4.172 4.340 0.000 0.000 0.238 229 R C 2.164 178.477 176.300 0.021 0.000 1.134 229 R CA 1.477 57.568 56.100 -0.014 0.000 0.975 229 R CB -0.738 29.539 30.300 -0.038 0.000 0.865 229 R HN 0.853 nan 8.270 nan 0.000 0.447 230 H N 0.271 119.298 119.070 -0.071 0.000 2.421 230 H HA -0.117 4.439 4.556 0.000 0.000 0.298 230 H C 1.373 176.657 175.328 -0.074 0.000 1.087 230 H CA 1.638 57.646 56.048 -0.066 0.000 1.330 230 H CB 0.219 29.927 29.762 -0.089 0.000 1.388 230 H HN 0.371 nan 8.280 nan 0.000 0.526 231 C N -0.946 118.246 119.300 -0.180 0.000 2.778 231 C HA 0.630 5.090 4.460 0.000 0.000 0.294 231 C C 1.680 176.572 174.990 -0.164 0.000 1.331 231 C CA 0.174 59.003 59.018 -0.316 0.000 1.741 231 C CB -0.401 27.055 27.740 -0.472 0.000 2.106 231 C HN 0.722 nan 8.230 nan 0.000 0.603 232 G N 0.946 109.703 108.800 -0.072 0.000 2.225 232 G HA2 -0.214 3.746 3.960 0.000 0.000 0.254 232 G HA3 -0.214 3.746 3.960 0.000 0.000 0.254 232 G C -0.212 174.709 174.900 0.036 0.000 0.988 232 G CA 0.196 45.296 45.100 -0.001 0.000 0.625 232 G HN 0.517 nan 8.290 nan 0.000 0.527 233 L N 0.972 122.223 121.223 0.047 0.000 2.514 233 L HA 0.315 4.655 4.340 0.000 0.000 0.280 233 L C 1.329 178.223 176.870 0.041 0.000 1.223 233 L CA 0.424 55.303 54.840 0.064 0.000 0.864 233 L CB 0.394 42.498 42.059 0.075 0.000 1.118 233 L HN 0.418 nan 8.230 nan 0.000 0.494 234 R N 2.302 122.832 120.500 0.051 0.000 2.347 234 R HA 0.455 4.795 4.340 0.000 0.000 0.304 234 R C -1.283 175.061 176.300 0.074 0.000 1.072 234 R CA -0.351 55.781 56.100 0.054 0.000 0.980 234 R CB 0.484 30.817 30.300 0.055 0.000 0.986 234 R HN 0.455 nan 8.270 nan 0.000 0.448 235 V N 6.174 126.131 119.914 0.072 0.000 2.513 235 V HA 0.552 4.672 4.120 0.000 0.000 0.299 235 V C -0.749 175.488 176.094 0.238 0.000 1.035 235 V CA -0.659 61.699 62.300 0.097 0.000 0.889 235 V CB 1.362 33.165 31.823 -0.033 0.000 0.988 235 V HN 0.732 nan 8.190 nan 0.000 0.440 236 F N 2.800 122.821 119.950 0.118 0.000 2.596 236 F HA 0.887 5.414 4.527 0.000 0.000 0.311 236 F C -0.154 175.718 175.800 0.119 0.000 1.116 236 F CA -0.118 57.980 58.000 0.164 0.000 0.957 236 F CB 1.942 41.009 39.000 0.112 0.000 1.250 236 F HN 0.753 nan 8.300 nan 0.000 0.444 237 G N 3.564 111.884 108.800 -0.800 0.000 2.660 237 G HA2 0.676 4.636 3.960 0.000 0.000 0.290 237 G HA3 0.676 4.636 3.960 0.000 0.000 0.290 237 G C -2.201 172.252 174.900 -0.744 0.000 1.432 237 G CA -0.654 43.958 45.100 -0.814 0.000 0.807 237 G HN 1.058 nan 8.290 nan 0.000 0.485 238 F N -1.450 118.221 119.950 -0.466 0.000 2.645 238 F HA 0.862 5.389 4.527 -0.000 0.000 0.310 238 F C -0.379 175.280 175.800 -0.236 0.000 1.102 238 F CA -1.288 56.512 58.000 -0.334 0.000 0.952 238 F CB 1.716 40.575 39.000 -0.235 0.000 1.326 238 F HN 0.449 nan 8.300 nan 0.000 0.456 239 S N 1.487 117.241 115.700 0.091 0.000 2.509 239 S HA 0.669 5.139 4.470 0.000 0.000 0.297 239 S C -1.328 173.338 174.600 0.111 0.000 1.118 239 S CA -0.603 57.641 58.200 0.074 0.000 1.074 239 S CB 1.617 64.878 63.200 0.101 0.000 1.038 239 S HN 0.707 nan 8.310 nan 0.000 0.498 240 L N 5.057 126.350 121.223 0.117 0.000 2.276 240 L HA 0.511 4.851 4.340 0.000 0.000 0.286 240 L C -0.786 176.118 176.870 0.057 0.000 1.024 240 L CA -0.401 54.478 54.840 0.065 0.000 0.826 240 L CB 0.464 42.584 42.059 0.103 0.000 1.211 240 L HN 0.488 nan 8.230 nan 0.000 0.422 241 I N 5.347 125.926 120.570 0.015 0.000 2.573 241 I HA -0.004 4.166 4.170 0.000 0.000 0.295 241 I C 1.503 177.643 176.117 0.039 0.000 1.141 241 I CA 0.474 61.807 61.300 0.056 0.000 1.364 241 I CB -0.475 37.558 38.000 0.054 0.000 1.447 241 I HN 0.776 nan 8.210 nan 0.000 0.571 242 T N 1.849 116.432 114.554 0.047 0.000 3.088 242 T HA 0.038 4.388 4.350 0.000 0.000 0.259 242 T C 0.639 175.334 174.700 -0.008 0.000 1.122 242 T CA -0.077 62.038 62.100 0.024 0.000 1.095 242 T CB -0.117 68.774 68.868 0.038 0.000 0.930 242 T HN 0.699 nan 8.240 nan 0.000 0.508 243 N N -0.279 118.414 118.700 -0.011 0.000 2.928 243 N HA 0.078 4.818 4.740 0.000 0.000 0.247 243 N C -1.952 173.537 175.510 -0.034 0.000 1.141 243 N CA -0.789 52.234 53.050 -0.044 0.000 0.977 243 N CB 1.287 39.707 38.487 -0.111 0.000 1.663 243 N HN -0.019 nan 8.380 nan 0.000 0.509 244 K N 1.447 121.829 120.400 -0.030 0.000 2.349 244 K HA 0.192 4.512 4.320 0.000 0.000 0.288 244 K C 0.597 177.159 176.600 -0.064 0.000 1.058 244 K CA -0.515 55.757 56.287 -0.026 0.000 0.953 244 K CB 1.162 33.651 32.500 -0.017 0.000 0.997 244 K HN 0.503 nan 8.250 nan 0.000 0.477 245 V N 1.541 121.413 119.914 -0.070 0.000 2.715 245 V HA 0.187 4.307 4.120 0.000 0.000 0.299 245 V C 0.470 176.511 176.094 -0.087 0.000 1.054 245 V CA -0.657 61.588 62.300 -0.093 0.000 1.077 245 V CB 0.109 31.884 31.823 -0.080 0.000 0.972 245 V HN 0.499 nan 8.190 nan 0.000 0.484 246 I N 5.858 126.370 120.570 -0.096 0.000 2.494 246 I HA 0.111 4.281 4.170 0.000 0.000 0.289 246 I C 1.093 177.133 176.117 -0.129 0.000 1.106 246 I CA 0.237 61.477 61.300 -0.100 0.000 1.369 246 I CB 0.801 38.742 38.000 -0.098 0.000 1.410 246 I HN 0.624 nan 8.210 nan 0.000 0.523 247 M N 4.292 123.819 119.600 -0.121 0.000 2.371 247 M HA 0.180 4.660 4.480 0.000 0.000 0.246 247 M C -0.131 176.065 176.300 -0.173 0.000 1.103 247 M CA 0.048 55.263 55.300 -0.140 0.000 1.010 247 M CB -1.269 31.275 32.600 -0.094 0.000 1.457 247 M HN 0.584 nan 8.290 nan 0.000 0.486 248 D N -2.571 117.725 120.400 -0.172 0.000 2.575 248 D HA 0.264 4.904 4.640 0.000 0.000 0.236 248 D C 0.158 176.353 176.300 -0.174 0.000 1.075 248 D CA -0.687 53.233 54.000 -0.134 0.000 0.860 248 D CB 0.794 41.574 40.800 -0.033 0.000 1.475 248 D HN -0.090 nan 8.370 nan 0.000 0.474 249 Y N 0.178 120.475 120.300 -0.004 0.000 2.439 249 Y HA 0.019 4.569 4.550 0.000 0.000 0.292 249 Y C 1.548 177.446 175.900 -0.003 0.000 1.130 249 Y CA 0.642 58.741 58.100 -0.003 0.000 1.254 249 Y CB -0.028 38.431 38.460 -0.002 0.000 1.000 249 Y HN 0.463 nan 8.280 nan 0.000 0.554 250 E N -0.284 119.986 120.200 0.116 0.000 2.409 250 E HA -0.134 4.216 4.350 0.000 0.000 0.198 250 E C 1.801 178.421 176.600 0.034 0.000 1.024 250 E CA 0.842 57.282 56.400 0.066 0.000 0.861 250 E CB -0.380 29.348 29.700 0.045 0.000 0.788 250 E HN 0.259 nan 8.360 nan 0.000 0.521 251 S N 0.327 116.034 115.700 0.012 0.000 2.443 251 S HA -0.423 4.047 4.470 0.000 0.000 0.501 251 S C 1.376 175.971 174.600 -0.007 0.000 1.004 251 S CA 1.830 60.021 58.200 -0.015 0.000 3.025 251 S CB -0.889 62.300 63.200 -0.018 0.000 2.164 251 S HN 0.441 nan 8.310 nan 0.000 0.526 252 L N 0.306 121.532 121.223 0.004 0.000 3.370 252 L HA -0.295 4.045 4.340 0.000 0.000 0.308 252 L C 0.633 177.501 176.870 -0.004 0.000 4.222 252 L CA 2.625 57.467 54.840 0.003 0.000 1.163 252 L CB -1.774 40.286 42.059 0.002 0.000 3.373 252 L HN 0.756 nan 8.230 nan 0.000 0.809 253 E N 1.605 121.796 120.200 -0.014 0.000 2.410 253 E HA 0.251 4.601 4.350 0.000 0.000 0.255 253 E C 0.013 176.598 176.600 -0.025 0.000 1.194 253 E CA -0.024 56.363 56.400 -0.022 0.000 0.955 253 E CB 0.675 30.357 29.700 -0.031 0.000 0.988 253 E HN 0.310 nan 8.360 nan 0.000 0.461 254 K N 0.900 121.282 120.400 -0.030 0.000 2.525 254 K HA 0.424 4.744 4.320 0.000 0.000 0.254 254 K C -1.568 175.001 176.600 -0.052 0.000 0.934 254 K CA -0.664 55.608 56.287 -0.026 0.000 0.802 254 K CB 1.691 34.191 32.500 -0.001 0.000 1.295 254 K HN 0.565 nan 8.250 nan 0.000 0.433 255 A N 3.380 126.151 122.820 -0.081 0.000 2.520 255 A HA 0.172 4.492 4.320 0.000 0.000 0.245 255 A C -0.710 176.809 177.584 -0.109 0.000 1.072 255 A CA 0.355 52.266 52.037 -0.211 0.000 0.761 255 A CB -0.233 18.534 19.000 -0.389 0.000 1.004 255 A HN 0.869 nan 8.150 nan 0.000 0.499 256 N N -0.198 118.411 118.700 -0.153 0.000 2.310 256 N HA 0.356 5.096 4.740 0.000 0.000 0.292 256 N C 0.051 175.598 175.510 0.062 0.000 1.049 256 N CA -0.471 52.596 53.050 0.028 0.000 0.849 256 N CB 1.663 40.151 38.487 0.002 0.000 1.532 256 N HN 0.895 nan 8.380 nan 0.000 0.479 257 H N 1.597 120.802 119.070 0.225 0.000 2.506 257 H HA 0.220 4.776 4.556 0.000 0.000 0.289 257 H C -0.169 175.229 175.328 0.117 0.000 1.009 257 H CA 0.741 56.926 56.048 0.228 0.000 1.303 257 H CB 0.434 30.387 29.762 0.319 0.000 1.453 257 H HN 0.436 nan 8.280 nan 0.000 0.526 258 E N 1.733 121.913 120.200 -0.033 0.000 2.778 258 E HA 0.027 4.377 4.350 0.000 0.000 0.318 258 E C -0.316 176.221 176.600 -0.106 0.000 1.309 258 E CA 0.295 56.651 56.400 -0.074 0.000 1.419 258 E CB -0.223 29.529 29.700 0.087 0.000 1.150 258 E HN 0.454 nan 8.360 nan 0.000 0.492 259 E N 1.271 121.349 120.200 -0.203 0.000 2.622 259 E HA -0.050 4.300 4.350 0.000 0.000 0.257 259 E C -0.930 175.575 176.600 -0.157 0.000 1.058 259 E CA 0.012 56.337 56.400 -0.125 0.000 0.976 259 E CB -0.216 29.439 29.700 -0.075 0.000 1.096 259 E HN 0.211 nan 8.360 nan 0.000 0.414 260 V N 3.097 122.876 119.914 -0.225 0.000 3.273 260 V HA 0.127 4.247 4.120 0.000 0.000 0.379 260 V C 1.386 177.450 176.094 -0.050 0.000 1.256 260 V CA 0.498 62.709 62.300 -0.149 0.000 1.455 260 V CB -0.573 31.151 31.823 -0.164 0.000 1.247 260 V HN 0.527 nan 8.190 nan 0.000 0.469 261 L N 1.989 123.184 121.223 -0.046 0.000 1.982 261 L HA 0.069 4.409 4.340 0.000 0.000 0.206 261 L C 2.617 179.486 176.870 -0.001 0.000 1.078 261 L CA 2.045 56.873 54.840 -0.020 0.000 0.749 261 L CB -0.600 41.444 42.059 -0.025 0.000 0.894 261 L HN 0.421 nan 8.230 nan 0.000 0.436 262 A N 0.269 123.087 122.820 -0.003 0.000 1.935 262 A HA -0.430 3.890 4.320 0.000 0.000 0.224 262 A C 2.407 180.006 177.584 0.025 0.000 1.324 262 A CA 3.092 55.134 52.037 0.009 0.000 0.686 262 A CB -1.581 17.424 19.000 0.008 0.000 0.837 262 A HN 0.733 nan 8.150 nan 0.000 0.481 263 A N -1.350 121.493 122.820 0.038 0.000 1.865 263 A HA 0.114 4.434 4.320 0.000 0.000 0.217 263 A C 2.495 180.113 177.584 0.057 0.000 1.191 263 A CA 2.229 54.303 52.037 0.060 0.000 0.623 263 A CB -1.432 17.616 19.000 0.080 0.000 0.826 263 A HN 1.094 nan 8.150 nan 0.000 0.444 264 G N -1.041 107.786 108.800 0.045 0.000 2.572 264 G HA2 0.057 4.017 3.960 0.000 0.000 0.216 264 G HA3 0.057 4.017 3.960 0.000 0.000 0.216 264 G C 1.139 176.059 174.900 0.033 0.000 1.133 264 G CA 1.124 46.249 45.100 0.042 0.000 0.791 264 G HN 0.503 nan 8.290 nan 0.000 0.538 265 K N 0.312 120.728 120.400 0.026 0.000 2.948 265 K HA 0.078 4.398 4.320 0.000 0.000 0.323 265 K C 2.495 179.109 176.600 0.025 0.000 1.015 265 K CA 0.224 56.523 56.287 0.019 0.000 1.117 265 K CB -0.186 32.320 32.500 0.011 0.000 1.264 265 K HN 0.035 nan 8.250 nan 0.000 0.486 266 Q N -0.040 119.771 119.800 0.019 0.000 2.226 266 Q HA -0.357 3.983 4.340 0.000 0.000 0.220 266 Q C 1.544 177.563 176.000 0.032 0.000 1.037 266 Q CA 2.955 58.771 55.803 0.020 0.000 0.940 266 Q CB -1.500 27.247 28.738 0.014 0.000 1.037 266 Q HN 0.520 nan 8.270 nan 0.000 0.420 267 A N 1.924 124.766 122.820 0.036 0.000 1.851 267 A HA 0.016 4.336 4.320 0.000 0.000 0.216 267 A C 2.656 180.282 177.584 0.070 0.000 1.195 267 A CA 3.250 55.317 52.037 0.050 0.000 0.622 267 A CB -1.352 17.680 19.000 0.053 0.000 0.831 267 A HN 0.918 nan 8.150 nan 0.000 0.444 268 A N -1.326 121.534 122.820 0.067 0.000 1.942 268 A HA -0.389 3.931 4.320 0.000 0.000 0.227 268 A C 2.089 179.721 177.584 0.080 0.000 1.445 268 A CA 2.641 54.722 52.037 0.073 0.000 0.704 268 A CB -0.675 18.358 19.000 0.056 0.000 0.841 268 A HN 0.586 nan 8.150 nan 0.000 0.495 269 Q N -1.556 118.284 119.800 0.066 0.000 2.042 269 Q HA -0.004 4.336 4.340 0.000 0.000 0.194 269 Q C 2.056 178.106 176.000 0.084 0.000 0.978 269 Q CA 1.506 57.349 55.803 0.067 0.000 0.828 269 Q CB -0.887 27.877 28.738 0.043 0.000 0.901 269 Q HN 0.620 nan 8.270 nan 0.000 0.461 270 K N 1.094 121.536 120.400 0.069 0.000 2.148 270 K HA -0.213 4.107 4.320 0.000 0.000 0.213 270 K C 1.881 178.573 176.600 0.153 0.000 1.050 270 K CA 1.381 57.718 56.287 0.083 0.000 0.932 270 K CB -0.665 31.879 32.500 0.074 0.000 0.717 270 K HN 0.161 nan 8.250 nan 0.000 0.462 271 L N 1.147 122.454 121.223 0.140 0.000 2.068 271 L HA -0.006 4.334 4.340 0.000 0.000 0.204 271 L C 2.115 179.152 176.870 0.278 0.000 1.076 271 L CA 2.103 57.052 54.840 0.182 0.000 0.753 271 L CB -0.807 41.338 42.059 0.143 0.000 0.910 271 L HN 0.514 nan 8.230 nan 0.000 0.439 272 E N -0.610 119.716 120.200 0.210 0.000 2.204 272 E HA -0.306 4.044 4.350 0.000 0.000 0.195 272 E C 1.746 178.450 176.600 0.172 0.000 0.990 272 E CA 1.333 57.849 56.400 0.193 0.000 0.821 272 E CB -0.508 29.275 29.700 0.138 0.000 0.750 272 E HN 0.811 nan 8.360 nan 0.000 0.477 273 Q N 0.225 120.123 119.800 0.165 0.000 2.187 273 Q HA -0.134 4.206 4.340 0.000 0.000 0.199 273 Q C 2.090 178.199 176.000 0.181 0.000 0.957 273 Q CA 0.854 56.736 55.803 0.133 0.000 0.857 273 Q CB -0.565 28.229 28.738 0.092 0.000 0.929 273 Q HN 0.328 nan 8.270 nan 0.000 0.453 274 F N 2.202 122.207 119.950 0.092 0.000 2.095 274 F HA -0.189 4.338 4.527 0.000 0.000 0.298 274 F C 2.022 177.899 175.800 0.128 0.000 1.104 274 F CA 1.284 59.358 58.000 0.123 0.000 1.232 274 F CB -0.463 38.617 39.000 0.132 0.000 0.987 274 F HN -0.097 nan 8.300 nan 0.000 0.475 275 V N -0.345 119.641 119.914 0.119 0.000 2.287 275 V HA -0.322 3.798 4.120 0.000 0.000 0.248 275 V C 2.602 178.693 176.094 -0.005 0.000 1.053 275 V CA 2.201 64.543 62.300 0.070 0.000 1.027 275 V CB -0.944 31.042 31.823 0.272 0.000 0.646 275 V HN 0.421 nan 8.190 nan 0.000 0.447 276 S N -0.179 115.543 115.700 0.035 0.000 2.353 276 S HA -0.188 4.282 4.470 0.000 0.000 0.222 276 S C 1.800 176.387 174.600 -0.021 0.000 1.035 276 S CA 1.924 60.136 58.200 0.020 0.000 1.025 276 S CB -0.378 62.847 63.200 0.041 0.000 0.902 276 S HN 0.479 nan 8.310 nan 0.000 0.440 277 I N 1.480 122.028 120.570 -0.037 0.000 2.361 277 I HA -0.142 4.028 4.170 0.000 0.000 0.251 277 I C 1.960 178.014 176.117 -0.105 0.000 1.133 277 I CA 0.927 62.195 61.300 -0.053 0.000 1.413 277 I CB -0.413 37.568 38.000 -0.032 0.000 1.073 277 I HN 0.215 nan 8.210 nan 0.000 0.424 278 L N -0.873 120.236 121.223 -0.191 0.000 2.131 278 L HA -0.219 4.121 4.340 0.000 0.000 0.210 278 L C 2.494 179.272 176.870 -0.154 0.000 1.092 278 L CA 0.749 55.440 54.840 -0.249 0.000 0.759 278 L CB -0.439 41.378 42.059 -0.403 0.000 0.903 278 L HN 0.266 nan 8.230 nan 0.000 0.435 279 M N -0.475 119.073 119.600 -0.088 0.000 2.144 279 M HA -0.235 4.245 4.480 0.000 0.000 0.260 279 M C 2.564 178.839 176.300 -0.043 0.000 1.067 279 M CA 2.056 57.330 55.300 -0.044 0.000 1.095 279 M CB -1.401 31.197 32.600 -0.003 0.000 1.365 279 M HN 0.322 nan 8.290 nan 0.000 0.406 280 A N -0.564 122.228 122.820 -0.046 0.000 1.933 280 A HA -0.110 4.210 4.320 0.000 0.000 0.218 280 A C 2.337 179.891 177.584 -0.050 0.000 1.175 280 A CA 2.064 54.078 52.037 -0.037 0.000 0.628 280 A CB -0.741 18.238 19.000 -0.035 0.000 0.814 280 A HN 0.535 nan 8.150 nan 0.000 0.444 281 S N -0.273 115.379 115.700 -0.080 0.000 2.561 281 S HA 0.176 4.646 4.470 0.000 0.000 0.225 281 S C 0.513 175.058 174.600 -0.092 0.000 0.977 281 S CA -0.034 58.112 58.200 -0.091 0.000 0.926 281 S CB -0.145 62.979 63.200 -0.127 0.000 0.769 281 S HN 0.396 nan 8.310 nan 0.000 0.533 282 I N 4.550 125.070 120.570 -0.083 0.000 2.379 282 I HA 0.204 4.374 4.170 0.000 0.000 0.290 282 I C -2.263 173.833 176.117 -0.033 0.000 1.063 282 I CA -2.800 58.462 61.300 -0.063 0.000 1.351 282 I CB 0.013 37.985 38.000 -0.047 0.000 1.410 282 I HN -0.057 nan 8.210 nan 0.000 0.505 283 P HA 0.079 nan 4.420 nan 0.000 0.264 283 P C -0.342 176.956 177.300 -0.003 0.000 1.193 283 P CA -0.237 62.856 63.100 -0.012 0.000 0.763 283 P CB 0.864 32.559 31.700 -0.008 0.000 0.810 284 L N 6.872 128.096 121.223 0.001 0.000 2.453 284 L HA 0.085 4.425 4.340 0.000 0.000 0.272 284 L C -0.647 176.229 176.870 0.009 0.000 1.182 284 L CA -1.278 53.568 54.840 0.009 0.000 0.858 284 L CB 0.296 42.361 42.059 0.010 0.000 1.120 284 L HN 0.335 nan 8.230 nan 0.000 0.474 285 P HA -0.124 nan 4.420 nan 0.000 0.236 285 P C -0.163 177.143 177.300 0.010 0.000 1.172 285 P CA 1.011 64.118 63.100 0.011 0.000 0.759 285 P CB 0.293 32.001 31.700 0.013 0.000 0.843 286 D N 0.387 120.794 120.400 0.010 0.000 2.566 286 D HA -0.051 4.589 4.640 0.000 0.000 0.253 286 D C 1.743 178.046 176.300 0.006 0.000 0.992 286 D CA 0.443 54.448 54.000 0.009 0.000 0.940 286 D CB -0.580 40.226 40.800 0.010 0.000 1.095 286 D HN 0.067 nan 8.370 nan 0.000 0.480 287 K N 2.695 123.098 120.400 0.005 0.000 3.169 287 K HA -0.380 3.940 4.320 0.000 0.000 0.200 287 K C 0.590 177.191 176.600 0.002 0.000 0.740 287 K CA 2.305 58.594 56.287 0.002 0.000 0.792 287 K CB -2.067 30.434 32.500 0.001 0.000 0.704 287 K HN 0.770 nan 8.250 nan 0.000 0.814 288 A N 1.469 124.290 122.820 0.002 0.000 1.679 288 A HA 0.125 4.445 4.320 0.000 0.000 0.221 288 A C 0.596 178.180 177.584 0.001 0.000 1.286 288 A CA 1.994 54.032 52.037 0.002 0.000 0.693 288 A CB -1.648 17.353 19.000 0.002 0.000 1.179 288 A HN 1.964 nan 8.150 nan 0.000 0.226 289 S N 0.000 115.700 115.700 0.000 0.000 2.498 289 S HA 0.000 4.470 4.470 0.000 0.000 0.327 289 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 289 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 289 S HN 0.000 nan 8.310 nan 0.000 0.517