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 1pf7_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 0.000 176.587 176.600 -0.021 0.000 1.382 2 E CA 0.000 56.449 56.400 0.081 0.000 0.976 2 E CB 0.000 29.712 29.700 0.019 0.000 0.812 3 N N 1.294 119.814 118.700 -0.300 0.000 2.309 3 N HA -0.176 4.563 4.740 -0.001 0.000 0.223 3 N C 1.445 176.267 175.510 -1.147 0.000 1.292 3 N CA 1.538 54.266 53.050 -0.537 0.000 0.794 3 N CB -0.285 37.900 38.487 -0.504 0.000 0.909 3 N HN 0.382 nan 8.380 nan 0.000 0.388 4 G N -1.714 106.305 108.800 -1.302 0.000 2.855 4 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.231 4 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.231 4 G C -0.273 174.105 174.900 -0.870 0.000 1.242 4 G CA 1.107 45.176 45.100 -1.719 0.000 0.789 4 G HN 0.673 nan 8.290 nan 0.000 0.517 5 Y N 1.726 121.813 120.300 -0.355 0.000 2.446 5 Y HA 0.621 5.171 4.550 -0.001 0.000 0.338 5 Y C 0.935 176.789 175.900 -0.076 0.000 1.055 5 Y CA -0.161 57.814 58.100 -0.208 0.000 1.101 5 Y CB 1.967 40.220 38.460 -0.344 0.000 1.221 5 Y HN 0.405 nan 8.280 nan 0.000 0.460 6 T N -1.980 112.654 114.554 0.133 0.000 2.943 6 T HA 0.176 4.526 4.350 -0.001 0.000 0.284 6 T C 0.644 175.570 174.700 0.376 0.000 1.015 6 T CA -0.493 61.735 62.100 0.214 0.000 1.042 6 T CB 0.751 69.696 68.868 0.128 0.000 1.055 6 T HN 0.677 nan 8.240 nan 0.000 0.500 7 Y N 1.139 121.647 120.300 0.347 0.000 2.151 7 Y HA -0.155 4.394 4.550 -0.001 0.000 0.284 7 Y C 2.472 178.571 175.900 0.332 0.000 1.166 7 Y CA 2.266 60.617 58.100 0.417 0.000 1.163 7 Y CB -0.252 38.275 38.460 0.111 0.000 0.974 7 Y HN 0.885 nan 8.280 nan 0.000 0.511 8 E N -0.001 120.396 120.200 0.327 0.000 2.204 8 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 8 E C 1.694 178.367 176.600 0.121 0.000 0.990 8 E CA 1.423 57.945 56.400 0.204 0.000 0.821 8 E CB -0.150 29.650 29.700 0.167 0.000 0.750 8 E HN 0.512 nan 8.360 nan 0.000 0.477 9 D N -0.731 119.720 120.400 0.085 0.000 2.084 9 D HA -0.175 4.465 4.640 -0.001 0.000 0.194 9 D C 1.598 177.894 176.300 -0.007 0.000 0.990 9 D CA 1.160 55.163 54.000 0.005 0.000 0.826 9 D CB -0.368 40.400 40.800 -0.053 0.000 0.971 9 D HN 0.313 nan 8.370 nan 0.000 0.453 10 Y N 1.198 121.542 120.300 0.074 0.000 2.181 10 Y HA -0.132 4.418 4.550 -0.001 0.000 0.288 10 Y C 2.347 178.202 175.900 -0.075 0.000 1.146 10 Y CA 0.937 58.993 58.100 -0.073 0.000 1.164 10 Y CB -0.347 38.029 38.460 -0.140 0.000 0.982 10 Y HN -0.109 nan 8.280 nan 0.000 0.515 11 K N 0.779 121.215 120.400 0.060 0.000 2.097 11 K HA -0.188 4.131 4.320 -0.001 0.000 0.206 11 K C 1.235 177.898 176.600 0.105 0.000 1.049 11 K CA 1.573 57.888 56.287 0.047 0.000 0.933 11 K CB -0.327 32.206 32.500 0.055 0.000 0.717 11 K HN 0.362 nan 8.250 nan 0.000 0.442 12 N N 0.216 118.985 118.700 0.115 0.000 2.331 12 N HA -0.075 4.665 4.740 -0.001 0.000 0.180 12 N C 1.608 177.220 175.510 0.171 0.000 1.019 12 N CA 1.323 54.455 53.050 0.137 0.000 0.881 12 N CB -0.314 38.239 38.487 0.110 0.000 0.972 12 N HN 0.237 nan 8.380 nan 0.000 0.435 13 T N 0.884 115.533 114.554 0.159 0.000 2.809 13 T HA 0.074 4.424 4.350 -0.001 0.000 0.260 13 T C 2.045 176.883 174.700 0.229 0.000 1.039 13 T CA 1.080 63.294 62.100 0.190 0.000 1.141 13 T CB -0.170 68.865 68.868 0.277 0.000 0.869 13 T HN 0.282 nan 8.240 nan 0.000 0.437 14 A N 1.495 124.418 122.820 0.171 0.000 1.877 14 A HA -0.107 4.213 4.320 -0.001 0.000 0.216 14 A C 2.178 179.869 177.584 0.177 0.000 1.186 14 A CA 1.795 53.930 52.037 0.164 0.000 0.620 14 A CB -0.665 18.397 19.000 0.103 0.000 0.822 14 A HN 0.421 nan 8.150 nan 0.000 0.443 15 E N -1.289 119.012 120.200 0.169 0.000 2.130 15 E HA -0.236 4.113 4.350 -0.001 0.000 0.196 15 E C 1.613 178.342 176.600 0.215 0.000 0.998 15 E CA 1.645 58.141 56.400 0.161 0.000 0.806 15 E CB -0.302 29.488 29.700 0.150 0.000 0.738 15 E HN 0.806 nan 8.360 nan 0.000 0.459 16 W N 0.103 121.441 121.300 0.064 0.000 2.409 16 W HA -0.076 4.584 4.660 -0.001 0.000 0.299 16 W C 1.580 178.124 176.519 0.041 0.000 1.203 16 W CA 1.036 58.421 57.345 0.068 0.000 1.298 16 W CB -0.110 29.329 29.460 -0.035 0.000 1.127 16 W HN 0.033 nan 8.180 nan 0.000 0.528 17 L N -0.099 121.352 121.223 0.381 0.000 1.994 17 L HA -0.268 4.072 4.340 -0.001 0.000 0.208 17 L C 2.435 179.259 176.870 -0.077 0.000 1.071 17 L CA 0.851 55.731 54.840 0.067 0.000 0.745 17 L CB -1.156 40.996 42.059 0.154 0.000 0.892 17 L HN 0.038 nan 8.230 nan 0.000 0.431 18 L N 0.040 121.284 121.223 0.035 0.000 2.043 18 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 18 L C 2.805 179.650 176.870 -0.042 0.000 1.075 18 L CA 2.271 57.118 54.840 0.013 0.000 0.752 18 L CB -1.233 40.857 42.059 0.052 0.000 0.891 18 L HN 0.406 nan 8.230 nan 0.000 0.432 19 S N -2.947 112.727 115.700 -0.043 0.000 2.607 19 S HA -0.088 4.381 4.470 -0.001 0.000 0.224 19 S C 1.469 175.872 174.600 -0.328 0.000 0.969 19 S CA 0.518 58.639 58.200 -0.131 0.000 0.927 19 S CB -0.462 62.681 63.200 -0.095 0.000 0.772 19 S HN 0.547 nan 8.310 nan 0.000 0.533 20 H N -0.000 118.844 119.070 -0.377 0.000 2.874 20 H HA 0.403 4.958 4.556 -0.001 0.000 0.264 20 H C 0.192 175.444 175.328 -0.127 0.000 1.007 20 H CA 0.491 56.314 56.048 -0.374 0.000 1.207 20 H CB 1.044 30.339 29.762 -0.779 0.000 1.487 20 H HN 0.375 nan 8.280 nan 0.000 0.505 21 T N -0.022 114.486 114.554 -0.078 0.000 2.886 21 T HA 0.258 4.608 4.350 -0.001 0.000 0.292 21 T C 0.514 175.186 174.700 -0.047 0.000 1.012 21 T CA -0.839 61.222 62.100 -0.064 0.000 0.982 21 T CB 1.006 69.663 68.868 -0.351 0.000 1.018 21 T HN 0.277 nan 8.240 nan 0.000 0.451 22 K N 2.501 122.885 120.400 -0.026 0.000 2.439 22 K HA 0.092 4.412 4.320 -0.001 0.000 0.197 22 K C 0.767 177.337 176.600 -0.049 0.000 1.041 22 K CA 0.821 57.070 56.287 -0.062 0.000 0.970 22 K CB -0.235 32.206 32.500 -0.098 0.000 0.773 22 K HN 0.578 nan 8.250 nan 0.000 0.479 23 H N 1.757 120.811 119.070 -0.026 0.000 2.815 23 H HA 0.172 4.728 4.556 -0.001 0.000 0.350 23 H C -0.217 175.151 175.328 0.066 0.000 1.080 23 H CA 0.162 56.221 56.048 0.018 0.000 1.433 23 H CB 0.686 30.475 29.762 0.045 0.000 1.432 23 H HN -0.010 nan 8.280 nan 0.000 0.592 24 R N 3.655 124.274 120.500 0.199 0.000 2.443 24 R HA 0.228 4.568 4.340 -0.001 0.000 0.287 24 R C -2.538 173.837 176.300 0.125 0.000 1.425 24 R CA -1.997 54.192 56.100 0.148 0.000 1.300 24 R CB 0.994 31.355 30.300 0.101 0.000 1.129 24 R HN 0.551 nan 8.270 nan 0.000 0.577 25 P HA 0.054 nan 4.420 nan 0.000 0.268 25 P C -0.061 177.228 177.300 -0.018 0.000 1.205 25 P CA -0.005 63.084 63.100 -0.018 0.000 0.771 25 P CB 1.585 33.187 31.700 -0.165 0.000 0.858 26 Q N 1.786 121.572 119.800 -0.023 0.000 2.431 26 Q HA 0.131 4.470 4.340 -0.001 0.000 0.244 26 Q C -0.307 175.678 176.000 -0.024 0.000 0.880 26 Q CA 0.496 56.301 55.803 0.003 0.000 0.954 26 Q CB 0.778 29.540 28.738 0.039 0.000 1.105 26 Q HN 0.312 nan 8.270 nan 0.000 0.558 27 V N 1.724 121.600 119.914 -0.063 0.000 2.448 27 V HA 0.666 4.786 4.120 -0.001 0.000 0.295 27 V C -0.537 175.432 176.094 -0.208 0.000 1.025 27 V CA -0.670 61.581 62.300 -0.082 0.000 0.859 27 V CB 1.312 33.118 31.823 -0.027 0.000 0.988 27 V HN 0.272 nan 8.190 nan 0.000 0.431 28 A N 6.281 128.964 122.820 -0.228 0.000 2.304 28 A HA 0.904 5.224 4.320 -0.001 0.000 0.323 28 A C -0.702 176.746 177.584 -0.227 0.000 1.195 28 A CA -0.482 51.321 52.037 -0.390 0.000 0.826 28 A CB 0.566 19.337 19.000 -0.382 0.000 1.184 28 A HN 0.787 nan 8.150 nan 0.000 0.496 29 I N 3.239 123.669 120.570 -0.234 0.000 2.418 29 I HA 0.340 4.509 4.170 -0.001 0.000 0.287 29 I C -0.785 175.277 176.117 -0.091 0.000 1.008 29 I CA -0.240 60.971 61.300 -0.148 0.000 1.104 29 I CB 1.803 39.724 38.000 -0.132 0.000 1.264 29 I HN 0.495 nan 8.210 nan 0.000 0.438 30 I N 5.449 125.980 120.570 -0.065 0.000 2.330 30 I HA 0.275 4.445 4.170 -0.001 0.000 0.286 30 I C -0.313 175.774 176.117 -0.051 0.000 1.025 30 I CA -0.447 60.827 61.300 -0.043 0.000 1.197 30 I CB 1.001 38.967 38.000 -0.056 0.000 1.358 30 I HN 0.552 nan 8.210 nan 0.000 0.467 31 C N 5.611 124.893 119.300 -0.030 0.000 2.499 31 C HA 0.476 4.935 4.460 -0.001 0.000 0.386 31 C C 1.402 176.400 174.990 0.014 0.000 1.293 31 C CA -0.513 58.502 59.018 -0.006 0.000 1.884 31 C CB -0.170 27.573 27.740 0.004 0.000 2.509 31 C HN 0.934 nan 8.230 nan 0.000 0.566 32 G N 2.601 111.422 108.800 0.036 0.000 2.516 32 G HA2 0.382 4.342 3.960 -0.001 0.000 0.276 32 G HA3 0.382 4.342 3.960 -0.001 0.000 0.276 32 G C -0.123 174.844 174.900 0.112 0.000 1.390 32 G CA -0.325 44.823 45.100 0.081 0.000 1.050 32 G HN 0.761 nan 8.290 nan 0.000 0.519 33 S N -0.810 114.987 115.700 0.161 0.000 2.533 33 S HA 0.406 4.875 4.470 -0.001 0.000 0.282 33 S C 1.371 176.046 174.600 0.125 0.000 1.304 33 S CA 0.791 59.089 58.200 0.163 0.000 1.063 33 S CB 0.829 64.156 63.200 0.212 0.000 0.881 33 S HN 1.909 nan 8.310 nan 0.000 0.493 34 G N 2.050 110.913 108.800 0.104 0.000 2.184 34 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.264 34 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.264 34 G C 0.391 175.330 174.900 0.066 0.000 0.975 34 G CA 0.347 45.495 45.100 0.080 0.000 0.642 34 G HN 0.634 nan 8.290 nan 0.000 0.536 35 L N 0.665 121.927 121.223 0.066 0.000 2.728 35 L HA 0.369 4.708 4.340 -0.001 0.000 0.238 35 L C 2.526 179.418 176.870 0.037 0.000 1.143 35 L CA 0.578 55.449 54.840 0.051 0.000 0.937 35 L CB 0.274 42.364 42.059 0.052 0.000 1.225 35 L HN 0.218 nan 8.230 nan 0.000 0.507 36 G N 0.036 108.859 108.800 0.039 0.000 2.471 36 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.219 36 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.219 36 G C 1.534 176.445 174.900 0.018 0.000 1.125 36 G CA 0.661 45.776 45.100 0.026 0.000 0.775 36 G HN 0.461 nan 8.290 nan 0.000 0.548 37 G N 0.537 109.352 108.800 0.024 0.000 2.586 37 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.215 37 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.215 37 G C 1.577 176.486 174.900 0.016 0.000 1.128 37 G CA 0.225 45.338 45.100 0.021 0.000 0.774 37 G HN 0.436 nan 8.290 nan 0.000 0.543 38 L N 1.231 122.462 121.223 0.014 0.000 2.131 38 L HA -0.121 4.218 4.340 -0.001 0.000 0.210 38 L C 3.278 180.148 176.870 -0.001 0.000 1.092 38 L CA 1.787 56.632 54.840 0.008 0.000 0.759 38 L CB -0.402 41.658 42.059 0.002 0.000 0.903 38 L HN 0.452 nan 8.230 nan 0.000 0.435 39 T N -4.540 110.010 114.554 -0.007 0.000 2.881 39 T HA -0.195 4.155 4.350 -0.001 0.000 0.270 39 T C 1.360 176.059 174.700 -0.003 0.000 1.068 39 T CA 1.212 63.302 62.100 -0.016 0.000 1.131 39 T CB -0.432 68.423 68.868 -0.021 0.000 0.871 39 T HN 0.283 nan 8.240 nan 0.000 0.479 40 D N 1.750 122.153 120.400 0.006 0.000 2.309 40 D HA -0.013 4.627 4.640 -0.001 0.000 0.212 40 D C 1.838 178.150 176.300 0.020 0.000 0.968 40 D CA 0.818 54.826 54.000 0.013 0.000 0.882 40 D CB -0.096 40.714 40.800 0.016 0.000 0.918 40 D HN 0.572 nan 8.370 nan 0.000 0.503 41 K N -0.137 120.275 120.400 0.021 0.000 2.426 41 K HA 0.138 4.458 4.320 -0.001 0.000 0.193 41 K C 0.716 177.342 176.600 0.043 0.000 1.028 41 K CA -0.054 56.252 56.287 0.031 0.000 1.047 41 K CB 0.618 33.136 32.500 0.029 0.000 0.821 41 K HN 0.092 nan 8.250 nan 0.000 0.513 42 L N 2.273 123.517 121.223 0.034 0.000 2.397 42 L HA 0.080 4.420 4.340 -0.001 0.000 0.271 42 L C 0.563 177.487 176.870 0.091 0.000 1.148 42 L CA -0.245 54.626 54.840 0.052 0.000 0.825 42 L CB 0.728 42.787 42.059 0.001 0.000 1.117 42 L HN 0.127 nan 8.230 nan 0.000 0.456 43 T N -0.530 114.125 114.554 0.169 0.000 2.895 43 T HA 0.319 4.669 4.350 -0.001 0.000 0.283 43 T C -0.025 174.867 174.700 0.320 0.000 1.014 43 T CA -0.732 61.490 62.100 0.204 0.000 1.037 43 T CB 1.825 70.811 68.868 0.196 0.000 1.006 43 T HN 0.587 nan 8.240 nan 0.000 0.468 44 Q N -1.195 118.765 119.800 0.267 0.000 2.502 44 Q HA -0.163 4.177 4.340 -0.001 0.000 0.273 44 Q C 0.335 176.498 176.000 0.271 0.000 1.127 44 Q CA 0.809 56.815 55.803 0.339 0.000 0.952 44 Q CB -2.449 26.663 28.738 0.624 0.000 1.333 44 Q HN 1.224 nan 8.270 nan 0.000 0.494 45 A N 0.880 123.773 122.820 0.121 0.000 2.511 45 A HA 0.317 4.636 4.320 -0.001 0.000 0.242 45 A C 0.353 177.943 177.584 0.009 0.000 1.069 45 A CA 0.465 52.513 52.037 0.018 0.000 0.763 45 A CB 0.480 19.487 19.000 0.011 0.000 1.001 45 A HN 0.309 nan 8.150 nan 0.000 0.498 46 Q N 1.720 121.493 119.800 -0.045 0.000 2.274 46 Q HA 0.588 4.927 4.340 -0.001 0.000 0.268 46 Q C -1.598 174.380 176.000 -0.037 0.000 1.015 46 Q CA -0.367 55.389 55.803 -0.079 0.000 0.775 46 Q CB 1.352 30.038 28.738 -0.087 0.000 1.256 46 Q HN 0.752 nan 8.270 nan 0.000 0.442 47 I N 3.227 123.706 120.570 -0.152 0.000 2.460 47 I HA 0.458 4.627 4.170 -0.001 0.000 0.298 47 I C -0.945 175.014 176.117 -0.264 0.000 0.989 47 I CA -0.654 60.596 61.300 -0.083 0.000 1.173 47 I CB 1.103 39.060 38.000 -0.072 0.000 1.338 47 I HN 0.520 nan 8.210 nan 0.000 0.456 48 F N 3.126 123.123 119.950 0.078 0.000 2.536 48 F HA 0.313 4.839 4.527 -0.001 0.000 0.322 48 F C -0.234 175.552 175.800 -0.024 0.000 1.144 48 F CA -0.935 57.113 58.000 0.081 0.000 0.924 48 F CB 1.394 40.500 39.000 0.176 0.000 1.181 48 F HN 0.361 nan 8.300 nan 0.000 0.438 49 D N 3.225 123.693 120.400 0.113 0.000 2.350 49 D HA 0.015 4.654 4.640 -0.001 0.000 0.249 49 D C 0.949 177.282 176.300 0.054 0.000 1.119 49 D CA -0.058 53.924 54.000 -0.029 0.000 0.886 49 D CB 0.920 41.712 40.800 -0.014 0.000 1.195 49 D HN 0.416 nan 8.370 nan 0.000 0.437 50 Y N 1.686 121.983 120.300 -0.006 0.000 2.096 50 Y HA -0.328 4.222 4.550 -0.001 0.000 0.278 50 Y C 2.628 178.553 175.900 0.042 0.000 1.192 50 Y CA 1.166 59.256 58.100 -0.016 0.000 1.143 50 Y CB -1.413 37.233 38.460 0.311 0.000 0.963 50 Y HN 0.376 nan 8.280 nan 0.000 0.505 51 S N 0.156 115.999 115.700 0.239 0.000 2.393 51 S HA -0.327 4.142 4.470 -0.001 0.000 0.234 51 S C 1.663 176.297 174.600 0.057 0.000 1.064 51 S CA 1.938 60.219 58.200 0.134 0.000 1.088 51 S CB -0.802 62.457 63.200 0.098 0.000 0.939 51 S HN 0.687 nan 8.310 nan 0.000 0.448 52 E N 1.175 121.405 120.200 0.050 0.000 2.208 52 E HA 0.080 4.430 4.350 -0.001 0.000 0.193 52 E C 0.207 176.615 176.600 -0.319 0.000 0.988 52 E CA 0.391 56.794 56.400 0.004 0.000 0.828 52 E CB -0.396 29.427 29.700 0.205 0.000 0.763 52 E HN 0.570 nan 8.360 nan 0.000 0.478 53 I N 2.559 122.925 120.570 -0.339 0.000 2.452 53 I HA 0.006 4.175 4.170 -0.001 0.000 0.287 53 I C -1.663 174.203 176.117 -0.419 0.000 1.079 53 I CA -1.739 59.175 61.300 -0.644 0.000 1.387 53 I CB 0.601 38.376 38.000 -0.375 0.000 1.404 53 I HN -0.215 nan 8.210 nan 0.000 0.522 54 P HA -0.266 nan 4.420 nan 0.000 0.229 54 P C 0.603 177.814 177.300 -0.149 0.000 1.147 54 P CA 1.798 64.675 63.100 -0.372 0.000 0.949 54 P CB 0.065 31.522 31.700 -0.405 0.000 0.786 55 N N -3.565 115.090 118.700 -0.076 0.000 2.197 55 N HA 0.106 4.846 4.740 -0.001 0.000 0.228 55 N C -0.236 175.000 175.510 -0.456 0.000 1.212 55 N CA -0.198 52.738 53.050 -0.190 0.000 0.883 55 N CB 0.209 38.578 38.487 -0.197 0.000 1.107 55 N HN 0.124 nan 8.380 nan 0.000 0.519 56 F N 3.140 122.908 119.950 -0.303 0.000 2.541 56 F HA 0.177 4.703 4.527 -0.001 0.000 0.378 56 F C -1.731 173.936 175.800 -0.221 0.000 1.068 56 F CA -1.440 56.435 58.000 -0.207 0.000 1.199 56 F CB 0.623 39.653 39.000 0.048 0.000 1.091 56 F HN -0.108 nan 8.300 nan 0.000 0.555 57 P HA 0.034 nan 4.420 nan 0.000 0.264 57 P C -0.582 176.695 177.300 -0.039 0.000 1.193 57 P CA 0.204 63.042 63.100 -0.437 0.000 0.763 57 P CB 0.482 31.439 31.700 -1.238 0.000 0.810 58 R N 1.552 122.126 120.500 0.124 0.000 2.583 58 R HA 0.376 4.716 4.340 -0.001 0.000 0.268 58 R C 0.191 176.751 176.300 0.433 0.000 1.101 58 R CA -0.514 55.786 56.100 0.333 0.000 1.180 58 R CB 0.379 30.799 30.300 0.200 0.000 1.128 58 R HN 0.430 nan 8.270 nan 0.000 0.568 59 S N 0.496 116.487 115.700 0.484 0.000 2.545 59 S HA 0.009 4.479 4.470 -0.001 0.000 0.275 59 S C 1.333 176.078 174.600 0.242 0.000 1.299 59 S CA -0.541 57.939 58.200 0.465 0.000 1.048 59 S CB 1.398 64.789 63.200 0.319 0.000 0.938 59 S HN 0.711 nan 8.310 nan 0.000 0.496 60 T N -0.309 114.357 114.554 0.186 0.000 3.077 60 T HA -0.005 4.344 4.350 -0.001 0.000 0.269 60 T C 0.917 175.647 174.700 0.049 0.000 1.146 60 T CA 0.953 63.065 62.100 0.019 0.000 1.091 60 T CB -0.241 68.572 68.868 -0.092 0.000 0.892 60 T HN 0.468 nan 8.240 nan 0.000 0.533 61 V N -0.117 119.841 119.914 0.073 0.000 4.316 61 V HA 0.077 4.196 4.120 -0.001 0.000 0.159 61 V C -1.858 174.183 176.094 -0.087 0.000 1.431 61 V CA 0.033 62.391 62.300 0.096 0.000 0.931 61 V CB 0.050 31.964 31.823 0.152 0.000 1.008 61 V HN 0.137 nan 8.190 nan 0.000 0.601 62 P HA -0.053 nan 4.420 nan 0.000 0.249 62 P C 1.532 178.484 177.300 -0.579 0.000 1.227 62 P CA 1.535 64.283 63.100 -0.588 0.000 0.753 62 P CB -0.543 31.130 31.700 -0.046 0.000 0.966 63 G N 1.788 110.377 108.800 -0.353 0.000 2.503 63 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.221 63 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.221 63 G C 1.001 175.793 174.900 -0.179 0.000 1.131 63 G CA 0.963 45.983 45.100 -0.133 0.000 0.756 63 G HN 0.519 nan 8.290 nan 0.000 0.572 64 H N -0.842 118.253 119.070 0.040 0.000 2.606 64 H HA 0.585 5.140 4.556 -0.001 0.000 0.283 64 H C 1.332 176.668 175.328 0.013 0.000 1.084 64 H CA 0.424 56.483 56.048 0.020 0.000 1.191 64 H CB -0.332 29.448 29.762 0.030 0.000 1.289 64 H HN 0.332 nan 8.280 nan 0.000 0.628 65 A N -0.332 122.462 122.820 -0.043 0.000 1.806 65 A HA 0.345 4.664 4.320 -0.001 0.000 0.193 65 A C 1.525 179.055 177.584 -0.090 0.000 1.883 65 A CA 0.095 52.130 52.037 -0.003 0.000 1.434 65 A CB -0.434 18.596 19.000 0.051 0.000 1.505 65 A HN 0.499 nan 8.150 nan 0.000 0.364 66 G N 1.926 110.630 108.800 -0.160 0.000 2.367 66 G HA2 0.478 4.438 3.960 -0.001 0.000 0.280 66 G HA3 0.478 4.438 3.960 -0.001 0.000 0.280 66 G C 0.003 174.357 174.900 -0.911 0.000 1.175 66 G CA 0.229 45.114 45.100 -0.359 0.000 1.001 66 G HN 0.694 nan 8.290 nan 0.000 0.437 67 R N 2.008 122.020 120.500 -0.815 0.000 2.734 67 R HA 0.448 4.788 4.340 -0.001 0.000 0.271 67 R C -2.438 173.738 176.300 -0.206 0.000 1.021 67 R CA -1.182 54.526 56.100 -0.652 0.000 0.893 67 R CB 1.078 31.212 30.300 -0.277 0.000 1.244 67 R HN 0.330 nan 8.270 nan 0.000 0.464 68 L N 1.592 122.815 121.223 0.000 0.000 2.280 68 L HA 0.457 4.796 4.340 -0.001 0.000 0.287 68 L C -1.114 175.848 176.870 0.153 0.000 1.023 68 L CA -0.572 54.349 54.840 0.135 0.000 0.819 68 L CB 1.698 43.873 42.059 0.194 0.000 1.212 68 L HN 0.470 nan 8.230 nan 0.000 0.420 69 V N 5.395 125.313 119.914 0.006 0.000 2.350 69 V HA 0.416 4.535 4.120 -0.001 0.000 0.285 69 V C -0.248 175.785 176.094 -0.101 0.000 1.014 69 V CA -0.646 61.670 62.300 0.027 0.000 0.831 69 V CB 0.823 32.630 31.823 -0.027 0.000 1.000 69 V HN 0.397 nan 8.190 nan 0.000 0.433 70 F N 2.931 122.761 119.950 -0.199 0.000 2.384 70 F HA 0.863 5.389 4.527 -0.001 0.000 0.338 70 F C 1.030 176.444 175.800 -0.643 0.000 1.103 70 F CA 0.287 58.017 58.000 -0.451 0.000 1.157 70 F CB 1.688 40.350 39.000 -0.562 0.000 1.167 70 F HN 0.737 nan 8.300 nan 0.000 0.529 71 G N 1.155 109.651 108.800 -0.506 0.000 2.341 71 G HA2 0.455 4.415 3.960 -0.001 0.000 0.299 71 G HA3 0.455 4.415 3.960 -0.001 0.000 0.299 71 G C -2.246 172.377 174.900 -0.462 0.000 1.274 71 G CA -0.914 43.969 45.100 -0.362 0.000 0.853 71 G HN 0.234 nan 8.290 nan 0.000 0.493 72 F N -0.185 119.828 119.950 0.105 0.000 2.482 72 F HA 0.756 5.283 4.527 -0.000 0.000 0.331 72 F C -0.181 175.643 175.800 0.041 0.000 1.115 72 F CA -0.796 57.252 58.000 0.080 0.000 0.955 72 F CB 2.266 41.321 39.000 0.090 0.000 1.136 72 F HN 0.365 nan 8.300 nan 0.000 0.452 73 L N 4.242 125.576 121.223 0.185 0.000 2.372 73 L HA 0.474 4.813 4.340 -0.001 0.000 0.274 73 L C 0.063 176.999 176.870 0.110 0.000 0.988 73 L CA -0.518 54.388 54.840 0.109 0.000 0.833 73 L CB 1.065 43.150 42.059 0.044 0.000 1.236 73 L HN 0.650 nan 8.230 nan 0.000 0.410 74 N N 4.323 123.079 118.700 0.094 0.000 2.698 74 N HA -0.202 4.538 4.740 -0.001 0.000 0.258 74 N C 0.956 176.511 175.510 0.075 0.000 0.978 74 N CA 1.736 54.829 53.050 0.071 0.000 0.777 74 N CB -0.822 37.699 38.487 0.055 0.000 0.907 74 N HN 1.321 nan 8.380 nan 0.000 0.543 75 G N -1.344 107.512 108.800 0.094 0.000 2.195 75 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.246 75 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.246 75 G C -0.012 174.969 174.900 0.135 0.000 0.984 75 G CA 0.417 45.568 45.100 0.085 0.000 0.633 75 G HN 0.544 nan 8.290 nan 0.000 0.525 76 R N 0.429 121.028 120.500 0.165 0.000 2.664 76 R HA 0.757 5.096 4.340 -0.001 0.000 0.286 76 R C 0.217 176.653 176.300 0.227 0.000 0.967 76 R CA -0.045 56.152 56.100 0.162 0.000 0.933 76 R CB 1.460 31.817 30.300 0.095 0.000 1.146 76 R HN 0.664 nan 8.270 nan 0.000 0.468 77 A N 2.177 125.116 122.820 0.198 0.000 2.347 77 A HA 0.421 4.740 4.320 -0.001 0.000 0.287 77 A C -0.116 177.423 177.584 -0.075 0.000 1.199 77 A CA -0.335 51.733 52.037 0.052 0.000 0.851 77 A CB 0.005 19.074 19.000 0.114 0.000 1.118 77 A HN 0.710 nan 8.150 nan 0.000 0.525 78 C N 0.913 120.102 119.300 -0.186 0.000 2.630 78 C HA 0.829 5.289 4.460 -0.001 0.000 0.346 78 C C 0.048 174.796 174.990 -0.403 0.000 1.245 78 C CA -0.518 58.356 59.018 -0.239 0.000 1.804 78 C CB 1.632 29.262 27.740 -0.183 0.000 2.279 78 C HN 0.810 nan 8.230 nan 0.000 0.498 79 V N 2.884 122.472 119.914 -0.544 0.000 2.612 79 V HA 0.578 4.698 4.120 -0.001 0.000 0.301 79 V C -1.021 174.686 176.094 -0.646 0.000 1.059 79 V CA -0.204 61.579 62.300 -0.862 0.000 0.886 79 V CB 1.377 32.406 31.823 -1.323 0.000 1.007 79 V HN 0.930 nan 8.190 nan 0.000 0.426 80 M N 6.816 126.152 119.600 -0.439 0.000 2.508 80 M HA 0.577 5.056 4.480 -0.001 0.000 0.327 80 M C -0.563 175.665 176.300 -0.119 0.000 1.160 80 M CA -0.517 54.638 55.300 -0.242 0.000 0.980 80 M CB 2.214 34.724 32.600 -0.151 0.000 1.693 80 M HN 0.651 nan 8.290 nan 0.000 0.452 81 M N 2.997 122.588 119.600 -0.015 0.000 2.036 81 M HA 0.257 4.737 4.480 -0.001 0.000 0.337 81 M C -0.839 175.495 176.300 0.056 0.000 1.012 81 M CA -0.295 55.072 55.300 0.112 0.000 0.962 81 M CB 0.881 33.577 32.600 0.161 0.000 1.423 81 M HN 0.629 nan 8.290 nan 0.000 0.405 82 Q N 4.054 123.882 119.800 0.047 0.000 2.377 82 Q HA 0.486 4.825 4.340 -0.001 0.000 0.249 82 Q C -0.058 175.958 176.000 0.027 0.000 1.005 82 Q CA 0.299 56.108 55.803 0.010 0.000 0.912 82 Q CB 0.823 29.546 28.738 -0.024 0.000 1.223 82 Q HN 1.012 nan 8.270 nan 0.000 0.459 83 G N 3.808 112.631 108.800 0.038 0.000 2.898 83 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.267 83 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.267 83 G C -0.424 174.460 174.900 -0.026 0.000 1.061 83 G CA -0.069 45.065 45.100 0.057 0.000 1.230 83 G HN 0.779 nan 8.290 nan 0.000 0.569 84 R N -0.021 120.378 120.500 -0.168 0.000 2.726 84 R HA 0.746 5.085 4.340 -0.001 0.000 0.272 84 R C -0.143 175.827 176.300 -0.549 0.000 1.097 84 R CA -0.408 55.413 56.100 -0.466 0.000 1.198 84 R CB 0.435 30.502 30.300 -0.389 0.000 1.114 84 R HN 0.151 nan 8.270 nan 0.000 0.550 85 F N -0.619 119.071 119.950 -0.434 0.000 2.397 85 F HA 0.374 4.901 4.527 -0.001 0.000 0.331 85 F C 0.176 175.657 175.800 -0.532 0.000 1.090 85 F CA -0.617 57.088 58.000 -0.492 0.000 1.065 85 F CB 1.095 39.529 39.000 -0.943 0.000 1.184 85 F HN 0.477 nan 8.300 nan 0.000 0.499 86 H N 0.831 119.912 119.070 0.018 0.000 2.747 86 H HA 0.332 4.888 4.556 -0.001 0.000 0.371 86 H C 0.825 176.044 175.328 -0.182 0.000 1.161 86 H CA -0.815 55.070 56.048 -0.272 0.000 1.167 86 H CB 1.963 31.135 29.762 -0.984 0.000 1.732 86 H HN 0.664 nan 8.280 nan 0.000 0.544 87 M N 1.157 120.749 119.600 -0.013 0.000 2.080 87 M HA -0.207 4.272 4.480 -0.001 0.000 0.260 87 M C 1.686 177.996 176.300 0.017 0.000 1.068 87 M CA 1.906 57.213 55.300 0.011 0.000 1.109 87 M CB -0.232 32.389 32.600 0.036 0.000 1.342 87 M HN 0.900 nan 8.290 nan 0.000 0.405 88 Y N -0.325 120.036 120.300 0.101 0.000 2.446 88 Y HA -0.194 4.356 4.550 -0.001 0.000 0.287 88 Y C 1.323 177.220 175.900 -0.006 0.000 1.159 88 Y CA 1.284 59.403 58.100 0.030 0.000 1.297 88 Y CB -1.012 37.451 38.460 0.004 0.000 0.974 88 Y HN 0.362 nan 8.280 nan 0.000 0.557 89 E N 0.326 120.560 120.200 0.057 0.000 2.478 89 E HA 0.192 4.541 4.350 -0.001 0.000 0.194 89 E C 1.711 178.165 176.600 -0.243 0.000 1.045 89 E CA 0.467 56.868 56.400 0.002 0.000 0.868 89 E CB 0.253 29.915 29.700 -0.063 0.000 0.885 89 E HN 0.754 nan 8.360 nan 0.000 0.505 90 G N 0.678 109.353 108.800 -0.208 0.000 2.316 90 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.203 90 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.203 90 G C -0.207 174.516 174.900 -0.294 0.000 0.999 90 G CA -0.532 44.416 45.100 -0.253 0.000 0.649 90 G HN 0.182 nan 8.290 nan 0.000 0.489 91 Y N 3.485 123.650 120.300 -0.224 0.000 2.650 91 Y HA 0.364 4.914 4.550 -0.001 0.000 0.331 91 Y C -1.283 174.388 175.900 -0.383 0.000 1.165 91 Y CA -1.228 56.652 58.100 -0.367 0.000 1.473 91 Y CB 0.049 38.260 38.460 -0.414 0.000 1.224 91 Y HN 0.089 nan 8.280 nan 0.000 0.533 92 P HA 0.028 nan 4.420 nan 0.000 0.272 92 P C 0.672 177.700 177.300 -0.453 0.000 1.230 92 P CA -0.183 62.667 63.100 -0.416 0.000 0.788 92 P CB 1.088 32.398 31.700 -0.649 0.000 0.949 93 L N 0.419 121.516 121.223 -0.210 0.000 2.261 93 L HA -0.121 4.218 4.340 -0.001 0.000 0.216 93 L C 2.159 178.980 176.870 -0.081 0.000 1.114 93 L CA 1.196 55.966 54.840 -0.117 0.000 0.777 93 L CB -0.737 41.311 42.059 -0.017 0.000 0.910 93 L HN 0.603 nan 8.230 nan 0.000 0.440 94 W N -0.603 120.699 121.300 0.003 0.000 3.180 94 W HA 0.061 4.721 4.660 -0.001 0.000 0.254 94 W C 1.453 178.066 176.519 0.156 0.000 1.318 94 W CA -0.095 57.293 57.345 0.072 0.000 1.608 94 W CB -0.560 28.960 29.460 0.100 0.000 1.124 94 W HN 0.128 nan 8.180 nan 0.000 0.694 95 K N 0.581 120.741 120.400 -0.399 0.000 2.306 95 K HA 0.013 4.333 4.320 -0.001 0.000 0.200 95 K C 2.115 178.455 176.600 -0.433 0.000 1.083 95 K CA 0.464 56.497 56.287 -0.423 0.000 0.959 95 K CB -0.066 31.983 32.500 -0.751 0.000 0.994 95 K HN -0.096 nan 8.250 nan 0.000 0.492 96 V N 2.125 121.814 119.914 -0.374 0.000 2.282 96 V HA -0.249 3.871 4.120 -0.001 0.000 0.249 96 V C 2.258 178.277 176.094 -0.125 0.000 1.057 96 V CA 2.569 64.735 62.300 -0.223 0.000 1.032 96 V CB -0.759 30.969 31.823 -0.159 0.000 0.645 96 V HN 0.527 nan 8.190 nan 0.000 0.447 97 T N -3.144 111.332 114.554 -0.130 0.000 3.144 97 T HA 0.027 4.377 4.350 -0.001 0.000 0.249 97 T C 1.464 176.039 174.700 -0.208 0.000 1.089 97 T CA 0.222 62.222 62.100 -0.167 0.000 0.989 97 T CB -0.395 68.391 68.868 -0.136 0.000 0.992 97 T HN 0.359 nan 8.240 nan 0.000 0.540 98 F N 4.224 123.985 119.950 -0.315 0.000 2.069 98 F HA 0.014 4.541 4.527 -0.001 0.000 0.298 98 F C -0.880 174.581 175.800 -0.566 0.000 1.113 98 F CA 0.931 58.699 58.000 -0.387 0.000 1.214 98 F CB -1.156 37.479 39.000 -0.608 0.000 0.978 98 F HN 0.090 nan 8.300 nan 0.000 0.474 99 P HA -0.223 nan 4.420 nan 0.000 0.216 99 P C 2.109 178.568 177.300 -1.402 0.000 1.157 99 P CA 2.459 64.868 63.100 -1.151 0.000 0.880 99 P CB -0.429 30.729 31.700 -0.904 0.000 0.791 100 V N 1.088 120.433 119.914 -0.949 0.000 2.282 100 V HA -0.259 3.861 4.120 -0.001 0.000 0.249 100 V C 2.815 178.599 176.094 -0.516 0.000 1.057 100 V CA 2.004 63.924 62.300 -0.633 0.000 1.032 100 V CB -1.180 30.419 31.823 -0.373 0.000 0.645 100 V HN 0.073 nan 8.190 nan 0.000 0.447 101 R N 0.167 120.276 120.500 -0.651 0.000 2.120 101 R HA -0.114 4.226 4.340 -0.001 0.000 0.234 101 R C 2.395 178.403 176.300 -0.486 0.000 1.123 101 R CA 1.692 57.326 56.100 -0.777 0.000 0.975 101 R CB -1.011 28.482 30.300 -1.345 0.000 0.866 101 R HN 0.637 nan 8.270 nan 0.000 0.446 102 V N -0.872 118.718 119.914 -0.540 0.000 2.488 102 V HA -0.094 4.026 4.120 -0.001 0.000 0.246 102 V C 1.986 178.097 176.094 0.028 0.000 1.046 102 V CA 1.227 63.368 62.300 -0.265 0.000 1.053 102 V CB -0.583 31.027 31.823 -0.355 0.000 0.679 102 V HN -0.056 nan 8.190 nan 0.000 0.458 103 F N 1.767 121.647 119.950 -0.117 0.000 2.126 103 F HA -0.041 4.486 4.527 -0.001 0.000 0.299 103 F C 2.494 178.283 175.800 -0.019 0.000 1.096 103 F CA 1.797 59.759 58.000 -0.064 0.000 1.255 103 F CB -1.712 37.234 39.000 -0.090 0.000 0.997 103 F HN 0.492 nan 8.300 nan 0.000 0.479 104 H N 0.422 119.537 119.070 0.076 0.000 2.289 104 H HA -0.149 4.407 4.556 -0.001 0.000 0.296 104 H C 1.978 177.351 175.328 0.075 0.000 1.091 104 H CA 1.990 58.064 56.048 0.044 0.000 1.274 104 H CB -0.537 29.213 29.762 -0.019 0.000 1.364 104 H HN 0.232 nan 8.280 nan 0.000 0.490 105 L N -0.316 120.846 121.223 -0.101 0.000 2.465 105 L HA -0.075 4.264 4.340 -0.001 0.000 0.224 105 L C 1.735 178.589 176.870 -0.025 0.000 1.145 105 L CA 0.039 54.811 54.840 -0.113 0.000 0.834 105 L CB -0.167 41.888 42.059 -0.008 0.000 0.944 105 L HN 0.281 nan 8.230 nan 0.000 0.451 106 L N -0.382 120.865 121.223 0.040 0.000 2.270 106 L HA 0.101 4.441 4.340 -0.001 0.000 0.210 106 L C 1.658 178.554 176.870 0.044 0.000 1.104 106 L CA 1.548 56.440 54.840 0.086 0.000 0.804 106 L CB -0.436 41.714 42.059 0.152 0.000 0.937 106 L HN 0.357 nan 8.230 nan 0.000 0.450 107 G N -2.017 106.784 108.800 0.001 0.000 2.205 107 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.180 107 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.180 107 G C 0.220 175.131 174.900 0.019 0.000 1.004 107 G CA -0.041 45.056 45.100 -0.005 0.000 0.670 107 G HN 0.027 nan 8.290 nan 0.000 0.496 108 V N 2.362 122.295 119.914 0.032 0.000 2.617 108 V HA 0.310 4.429 4.120 -0.001 0.000 0.304 108 V C 1.362 177.498 176.094 0.070 0.000 1.040 108 V CA 1.582 63.900 62.300 0.030 0.000 1.149 108 V CB 1.191 33.028 31.823 0.024 0.000 0.914 108 V HN 0.609 nan 8.190 nan 0.000 0.487 109 D N 1.485 121.918 120.400 0.055 0.000 2.449 109 D HA 0.097 4.737 4.640 -0.001 0.000 0.210 109 D C 0.452 176.791 176.300 0.064 0.000 1.094 109 D CA 0.069 54.111 54.000 0.070 0.000 0.846 109 D CB 0.458 41.294 40.800 0.061 0.000 1.003 109 D HN 0.511 nan 8.370 nan 0.000 0.504 110 T N 0.326 114.912 114.554 0.054 0.000 2.900 110 T HA 0.594 4.943 4.350 -0.001 0.000 0.295 110 T C -1.389 173.323 174.700 0.020 0.000 1.044 110 T CA -0.727 61.413 62.100 0.067 0.000 0.995 110 T CB 2.276 71.217 68.868 0.121 0.000 1.072 110 T HN 0.091 nan 8.240 nan 0.000 0.473 111 L N 3.000 124.218 121.223 -0.008 0.000 2.441 111 L HA 0.785 5.124 4.340 -0.001 0.000 0.270 111 L C -1.001 175.730 176.870 -0.231 0.000 0.973 111 L CA -0.779 54.014 54.840 -0.079 0.000 0.842 111 L CB 1.587 43.620 42.059 -0.044 0.000 1.239 111 L HN 0.523 nan 8.230 nan 0.000 0.406 112 V N 6.893 126.606 119.914 -0.335 0.000 2.347 112 V HA 0.699 4.819 4.120 -0.001 0.000 0.280 112 V C -0.718 175.175 176.094 -0.336 0.000 1.021 112 V CA -0.270 61.657 62.300 -0.622 0.000 0.847 112 V CB 1.689 33.019 31.823 -0.823 0.000 0.990 112 V HN 0.672 nan 8.190 nan 0.000 0.444 113 V N 4.176 123.907 119.914 -0.305 0.000 2.427 113 V HA 0.916 5.036 4.120 -0.001 0.000 0.286 113 V C 0.168 176.172 176.094 -0.150 0.000 1.034 113 V CA 0.284 62.476 62.300 -0.181 0.000 0.893 113 V CB 1.030 32.766 31.823 -0.145 0.000 0.982 113 V HN 1.082 nan 8.190 nan 0.000 0.452 114 T N 1.928 116.431 114.554 -0.085 0.000 2.907 114 T HA 0.712 5.061 4.350 -0.001 0.000 0.292 114 T C -0.651 174.030 174.700 -0.031 0.000 1.043 114 T CA -0.681 61.405 62.100 -0.022 0.000 1.003 114 T CB 1.939 70.831 68.868 0.040 0.000 1.084 114 T HN 1.160 nan 8.240 nan 0.000 0.483 115 N N -0.090 118.602 118.700 -0.013 0.000 2.934 115 N HA 0.572 5.311 4.740 -0.001 0.000 0.253 115 N C -1.702 173.860 175.510 0.087 0.000 1.466 115 N CA -1.367 51.701 53.050 0.031 0.000 0.858 115 N CB 1.880 40.344 38.487 -0.037 0.000 1.459 115 N HN 0.916 nan 8.380 nan 0.000 0.532 116 A N -0.102 122.806 122.820 0.146 0.000 2.303 116 A HA 0.845 5.165 4.320 -0.001 0.000 0.320 116 A C -0.748 176.944 177.584 0.181 0.000 1.192 116 A CA -0.406 51.722 52.037 0.151 0.000 0.821 116 A CB 0.949 20.050 19.000 0.169 0.000 1.188 116 A HN 0.949 nan 8.150 nan 0.000 0.492 117 A N 1.483 124.402 122.820 0.165 0.000 2.532 117 A HA 0.905 5.225 4.320 -0.001 0.000 0.290 117 A C 0.183 177.819 177.584 0.088 0.000 1.143 117 A CA -0.186 51.957 52.037 0.176 0.000 0.728 117 A CB 1.200 20.391 19.000 0.319 0.000 1.317 117 A HN 1.786 nan 8.150 nan 0.000 0.414 118 G N -0.534 108.279 108.800 0.021 0.000 2.377 118 G HA2 0.516 4.476 3.960 -0.001 0.000 0.299 118 G HA3 0.516 4.476 3.960 -0.001 0.000 0.299 118 G C 0.263 175.189 174.900 0.043 0.000 1.150 118 G CA 0.111 45.198 45.100 -0.022 0.000 0.847 118 G HN 1.240 nan 8.290 nan 0.000 0.501 119 G N 0.551 109.393 108.800 0.069 0.000 2.351 119 G HA2 0.409 4.369 3.960 -0.001 0.000 0.287 119 G HA3 0.409 4.369 3.960 -0.001 0.000 0.287 119 G C 0.687 175.568 174.900 -0.032 0.000 1.159 119 G CA -0.460 44.706 45.100 0.110 0.000 0.929 119 G HN 0.510 nan 8.290 nan 0.000 0.435 120 L N 2.211 123.361 121.223 -0.122 0.000 2.425 120 L HA 0.166 4.506 4.340 -0.001 0.000 0.215 120 L C 1.291 178.007 176.870 -0.256 0.000 1.065 120 L CA -0.251 54.495 54.840 -0.156 0.000 0.842 120 L CB -0.044 41.932 42.059 -0.137 0.000 1.033 120 L HN 0.426 nan 8.230 nan 0.000 0.474 121 N N 1.201 119.594 118.700 -0.513 0.000 2.475 121 N HA 0.024 4.764 4.740 -0.001 0.000 0.267 121 N C -1.938 173.320 175.510 -0.420 0.000 1.169 121 N CA -1.464 51.197 53.050 -0.649 0.000 0.947 121 N CB 1.522 39.172 38.487 -1.396 0.000 1.061 121 N HN -0.144 nan 8.380 nan 0.000 0.466 122 P HA -0.068 nan 4.420 nan 0.000 0.220 122 P C 0.705 177.986 177.300 -0.031 0.000 1.148 122 P CA 1.295 64.336 63.100 -0.099 0.000 0.803 122 P CB 0.374 32.027 31.700 -0.078 0.000 0.782 123 K N -1.375 119.009 120.400 -0.027 0.000 2.103 123 K HA -0.052 4.267 4.320 -0.001 0.000 0.207 123 K C 0.676 177.441 176.600 0.274 0.000 1.048 123 K CA 0.763 57.117 56.287 0.111 0.000 0.930 123 K CB -0.847 31.747 32.500 0.156 0.000 0.716 123 K HN 0.084 nan 8.250 nan 0.000 0.444 124 F N 1.691 121.635 119.950 -0.011 0.000 2.545 124 F HA 0.117 4.644 4.527 -0.001 0.000 0.348 124 F C 0.559 176.354 175.800 -0.007 0.000 1.163 124 F CA -0.607 57.386 58.000 -0.011 0.000 1.331 124 F CB 0.041 39.035 39.000 -0.009 0.000 1.138 124 F HN 0.001 nan 8.300 nan 0.000 0.602 125 E N 0.123 120.423 120.200 0.167 0.000 2.317 125 E HA 0.421 4.771 4.350 -0.001 0.000 0.270 125 E C -1.252 175.387 176.600 0.066 0.000 0.885 125 E CA -1.222 55.232 56.400 0.090 0.000 0.760 125 E CB 2.974 32.706 29.700 0.053 0.000 1.227 125 E HN 0.403 nan 8.360 nan 0.000 0.434 126 V N 1.935 121.883 119.914 0.057 0.000 2.673 126 V HA 0.362 4.482 4.120 -0.001 0.000 0.303 126 V C 0.940 177.051 176.094 0.028 0.000 1.046 126 V CA 1.903 64.230 62.300 0.045 0.000 1.126 126 V CB 0.105 31.953 31.823 0.043 0.000 0.934 126 V HN 0.967 nan 8.190 nan 0.000 0.487 127 G N 4.147 112.958 108.800 0.019 0.000 2.284 127 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.216 127 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.216 127 G C -0.006 174.882 174.900 -0.020 0.000 1.009 127 G CA 0.148 45.255 45.100 0.012 0.000 0.625 127 G HN 0.866 nan 8.290 nan 0.000 0.501 128 D N 0.688 121.057 120.400 -0.052 0.000 2.423 128 D HA 0.453 5.093 4.640 -0.001 0.000 0.238 128 D C 0.748 176.935 176.300 -0.188 0.000 1.142 128 D CA 0.440 54.350 54.000 -0.149 0.000 0.884 128 D CB 0.693 41.356 40.800 -0.228 0.000 1.199 128 D HN 0.376 nan 8.370 nan 0.000 0.438 129 I N 2.120 122.521 120.570 -0.282 0.000 2.378 129 I HA 0.243 4.413 4.170 -0.001 0.000 0.291 129 I C -0.008 175.932 176.117 -0.295 0.000 0.992 129 I CA -0.508 60.655 61.300 -0.230 0.000 1.154 129 I CB 1.408 39.247 38.000 -0.269 0.000 1.315 129 I HN 0.108 nan 8.210 nan 0.000 0.448 130 M N 7.593 127.083 119.600 -0.183 0.000 2.167 130 M HA 0.392 4.872 4.480 -0.001 0.000 0.333 130 M C -1.315 174.979 176.300 -0.011 0.000 1.030 130 M CA -0.719 54.458 55.300 -0.206 0.000 0.963 130 M CB 1.463 33.913 32.600 -0.250 0.000 1.589 130 M HN 0.504 nan 8.290 nan 0.000 0.431 131 L N 6.308 127.540 121.223 0.016 0.000 2.410 131 L HA 0.328 4.668 4.340 -0.001 0.000 0.273 131 L C -0.709 176.056 176.870 -0.175 0.000 1.152 131 L CA -0.165 54.643 54.840 -0.053 0.000 0.855 131 L CB 0.638 42.741 42.059 0.073 0.000 1.129 131 L HN 0.771 nan 8.230 nan 0.000 0.463 132 I N 6.118 126.484 120.570 -0.340 0.000 2.379 132 I HA 0.083 4.252 4.170 -0.001 0.000 0.290 132 I C 1.226 177.031 176.117 -0.520 0.000 1.063 132 I CA 0.293 61.319 61.300 -0.457 0.000 1.351 132 I CB 0.818 38.410 38.000 -0.681 0.000 1.410 132 I HN 0.682 nan 8.210 nan 0.000 0.505 133 R N 3.241 123.529 120.500 -0.353 0.000 2.282 133 R HA 0.161 4.501 4.340 -0.001 0.000 0.195 133 R C -0.222 175.965 176.300 -0.189 0.000 0.909 133 R CA 0.425 56.412 56.100 -0.189 0.000 1.039 133 R CB 0.542 30.803 30.300 -0.065 0.000 1.015 133 R HN 0.669 nan 8.270 nan 0.000 0.513 134 D N -1.146 119.057 120.400 -0.328 0.000 2.710 134 D HA 0.147 4.786 4.640 -0.001 0.000 0.276 134 D C -1.667 174.584 176.300 -0.082 0.000 1.267 134 D CA -0.399 53.510 54.000 -0.152 0.000 0.772 134 D CB 1.413 42.194 40.800 -0.031 0.000 1.299 134 D HN 0.307 nan 8.370 nan 0.000 0.421 135 H N -1.114 118.018 119.070 0.103 0.000 3.016 135 H HA 0.687 5.242 4.556 -0.001 0.000 0.362 135 H C -1.073 174.287 175.328 0.053 0.000 1.233 135 H CA -0.937 55.184 56.048 0.123 0.000 1.124 135 H CB 1.517 31.435 29.762 0.260 0.000 1.850 135 H HN 0.212 nan 8.280 nan 0.000 0.549 136 I N 2.447 123.142 120.570 0.209 0.000 2.410 136 I HA 0.085 4.255 4.170 -0.001 0.000 0.286 136 I C -0.326 175.690 176.117 -0.168 0.000 1.009 136 I CA -0.681 60.626 61.300 0.011 0.000 1.111 136 I CB 1.531 39.522 38.000 -0.014 0.000 1.262 136 I HN 0.507 nan 8.210 nan 0.000 0.443 137 N N 6.760 125.246 118.700 -0.356 0.000 2.767 137 N HA 0.165 4.905 4.740 -0.001 0.000 0.238 137 N C 0.636 175.826 175.510 -0.534 0.000 1.083 137 N CA -0.271 52.534 53.050 -0.409 0.000 0.964 137 N CB 0.682 38.959 38.487 -0.350 0.000 1.252 137 N HN 0.482 nan 8.380 nan 0.000 0.512 138 L N 4.319 125.348 121.223 -0.323 0.000 2.042 138 L HA 0.032 4.371 4.340 -0.001 0.000 0.210 138 L C -0.628 176.206 176.870 -0.059 0.000 1.076 138 L CA 1.642 56.388 54.840 -0.157 0.000 0.749 138 L CB -1.410 40.620 42.059 -0.048 0.000 0.893 138 L HN 0.443 nan 8.230 nan 0.000 0.432 139 P HA -0.077 nan 4.420 nan 0.000 0.217 139 P C 1.633 178.936 177.300 0.006 0.000 1.150 139 P CA 1.494 64.589 63.100 -0.008 0.000 0.832 139 P CB -0.153 31.539 31.700 -0.012 0.000 0.787 140 G N -1.105 107.662 108.800 -0.054 0.000 2.422 140 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.218 140 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.218 140 G C 1.174 176.150 174.900 0.126 0.000 1.146 140 G CA 0.318 45.413 45.100 -0.007 0.000 0.769 140 G HN 0.110 nan 8.290 nan 0.000 0.547 141 F N 1.984 121.954 119.950 0.034 0.000 2.202 141 F HA -0.022 4.504 4.527 -0.001 0.000 0.301 141 F C 2.804 178.622 175.800 0.030 0.000 1.082 141 F CA 1.008 59.029 58.000 0.035 0.000 1.313 141 F CB -0.406 38.613 39.000 0.032 0.000 1.024 141 F HN 0.113 nan 8.300 nan 0.000 0.495 142 S N -1.740 114.094 115.700 0.223 0.000 2.503 142 S HA 0.363 4.833 4.470 -0.001 0.000 0.217 142 S C 1.865 176.521 174.600 0.093 0.000 0.999 142 S CA 0.671 58.949 58.200 0.130 0.000 0.914 142 S CB 0.580 63.844 63.200 0.106 0.000 0.782 142 S HN 0.510 nan 8.310 nan 0.000 0.520 143 G N 0.633 109.488 108.800 0.092 0.000 3.033 143 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.208 143 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.208 143 G C -0.105 174.830 174.900 0.060 0.000 1.006 143 G CA -0.621 44.521 45.100 0.070 0.000 0.808 143 G HN 0.253 nan 8.290 nan 0.000 0.499 144 Q N 1.735 121.567 119.800 0.053 0.000 3.026 144 Q HA 0.223 4.563 4.340 -0.001 0.000 0.258 144 Q C -0.507 175.506 176.000 0.021 0.000 1.388 144 Q CA 0.020 55.846 55.803 0.038 0.000 1.000 144 Q CB 0.085 28.840 28.738 0.028 0.000 1.634 144 Q HN 0.498 nan 8.270 nan 0.000 0.571 145 N N 2.116 120.832 118.700 0.027 0.000 2.372 145 N HA 0.218 4.958 4.740 -0.001 0.000 0.285 145 N C -1.946 173.569 175.510 0.007 0.000 1.008 145 N CA -1.886 51.168 53.050 0.006 0.000 0.880 145 N CB 2.025 40.523 38.487 0.017 0.000 1.239 145 N HN -0.001 nan 8.380 nan 0.000 0.484 146 P HA -0.106 nan 4.420 nan 0.000 0.223 146 P C 1.201 178.491 177.300 -0.017 0.000 1.144 146 P CA 0.490 63.594 63.100 0.007 0.000 0.783 146 P CB 0.596 32.273 31.700 -0.037 0.000 0.771 147 L N -0.887 120.287 121.223 -0.082 0.000 2.509 147 L HA 0.155 4.494 4.340 -0.001 0.000 0.222 147 L C 1.561 178.368 176.870 -0.105 0.000 1.123 147 L CA 0.075 54.815 54.840 -0.167 0.000 0.856 147 L CB -1.362 40.548 42.059 -0.249 0.000 0.985 147 L HN -0.096 nan 8.230 nan 0.000 0.456 148 R N 0.122 120.599 120.500 -0.037 0.000 2.640 148 R HA 0.363 4.703 4.340 -0.001 0.000 0.270 148 R C 0.359 176.642 176.300 -0.028 0.000 1.024 148 R CA 1.059 57.148 56.100 -0.019 0.000 1.085 148 R CB 0.014 30.327 30.300 0.022 0.000 0.963 148 R HN 0.332 nan 8.270 nan 0.000 0.426 149 G N 3.930 112.705 108.800 -0.042 0.000 2.384 149 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.668 149 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.668 149 G C -2.863 172.003 174.900 -0.057 0.000 1.280 149 G CA -0.801 44.266 45.100 -0.055 0.000 0.992 149 G HN 0.562 nan 8.290 nan 0.000 0.512 150 P HA 0.267 nan 4.420 nan 0.000 0.276 150 P C -0.336 176.954 177.300 -0.016 0.000 1.243 150 P CA -0.212 62.867 63.100 -0.034 0.000 0.768 150 P CB 0.952 32.637 31.700 -0.024 0.000 0.856 151 N N 2.480 121.162 118.700 -0.030 0.000 2.513 151 N HA 0.036 4.776 4.740 -0.001 0.000 0.268 151 N C -0.550 175.001 175.510 0.069 0.000 1.180 151 N CA 0.203 53.257 53.050 0.007 0.000 0.948 151 N CB 0.233 38.698 38.487 -0.036 0.000 1.083 151 N HN 0.240 nan 8.380 nan 0.000 0.455 152 D N 2.308 122.809 120.400 0.168 0.000 2.427 152 D HA 0.113 4.753 4.640 -0.001 0.000 0.226 152 D C 0.281 176.641 176.300 0.100 0.000 1.076 152 D CA -0.245 53.838 54.000 0.137 0.000 0.849 152 D CB 0.721 41.670 40.800 0.248 0.000 1.052 152 D HN 0.514 nan 8.370 nan 0.000 0.515 153 E N 2.388 122.587 120.200 -0.001 0.000 2.396 153 E HA -0.151 4.199 4.350 -0.001 0.000 0.200 153 E C 1.345 177.888 176.600 -0.095 0.000 1.023 153 E CA 0.530 56.908 56.400 -0.037 0.000 0.857 153 E CB 0.263 29.934 29.700 -0.049 0.000 0.775 153 E HN 0.498 nan 8.360 nan 0.000 0.525 154 R N -0.906 119.483 120.500 -0.185 0.000 2.235 154 R HA -0.027 4.313 4.340 -0.001 0.000 0.213 154 R C 1.356 177.540 176.300 -0.192 0.000 1.059 154 R CA 0.618 56.537 56.100 -0.302 0.000 0.997 154 R CB 0.100 29.959 30.300 -0.736 0.000 0.884 154 R HN 0.096 nan 8.270 nan 0.000 0.462 155 F N -1.463 118.488 119.950 0.001 0.000 2.553 155 F HA 0.365 4.892 4.527 -0.001 0.000 0.282 155 F C 1.261 176.756 175.800 -0.508 0.000 1.089 155 F CA 0.508 58.422 58.000 -0.144 0.000 1.411 155 F CB 0.504 39.495 39.000 -0.015 0.000 1.125 155 F HN 0.003 nan 8.300 nan 0.000 0.610 156 G N -0.985 107.587 108.800 -0.380 0.000 2.341 156 G HA2 0.219 4.179 3.960 -0.001 0.000 0.299 156 G HA3 0.219 4.179 3.960 -0.001 0.000 0.299 156 G C -1.707 173.073 174.900 -0.201 0.000 1.274 156 G CA -0.841 43.860 45.100 -0.664 0.000 0.853 156 G HN -0.197 nan 8.290 nan 0.000 0.493 157 D N -0.486 119.866 120.400 -0.080 0.000 2.414 157 D HA 0.326 4.966 4.640 -0.001 0.000 0.251 157 D C 1.300 177.672 176.300 0.119 0.000 1.252 157 D CA -0.550 53.488 54.000 0.064 0.000 0.999 157 D CB 1.068 41.912 40.800 0.073 0.000 1.093 157 D HN 0.244 nan 8.370 nan 0.000 0.515 158 R N -0.077 120.391 120.500 -0.055 0.000 2.055 158 R HA 0.025 4.364 4.340 -0.001 0.000 0.226 158 R C 0.300 176.252 176.300 -0.580 0.000 1.135 158 R CA 0.823 56.684 56.100 -0.399 0.000 0.959 158 R CB -0.248 29.632 30.300 -0.700 0.000 0.854 158 R HN 0.346 nan 8.270 nan 0.000 0.431 159 F N 3.191 123.185 119.950 0.073 0.000 2.334 159 F HA 0.369 4.895 4.527 -0.001 0.000 0.343 159 F C -1.784 174.058 175.800 0.071 0.000 1.136 159 F CA -2.254 55.783 58.000 0.062 0.000 1.237 159 F CB 0.653 39.680 39.000 0.045 0.000 1.525 159 F HN -0.054 nan 8.300 nan 0.000 0.528 160 P HA 0.276 nan 4.420 nan 0.000 0.275 160 P C -0.351 177.026 177.300 0.128 0.000 1.227 160 P CA -0.174 63.018 63.100 0.152 0.000 0.781 160 P CB 1.418 33.227 31.700 0.182 0.000 0.906 161 A N 3.547 126.424 122.820 0.094 0.000 2.371 161 A HA 0.438 4.758 4.320 -0.001 0.000 0.257 161 A C 0.898 178.509 177.584 0.046 0.000 1.089 161 A CA -0.207 51.873 52.037 0.072 0.000 0.794 161 A CB 0.103 19.134 19.000 0.051 0.000 1.029 161 A HN 0.533 nan 8.150 nan 0.000 0.488 162 M N 1.629 121.252 119.600 0.039 0.000 2.289 162 M HA 0.026 4.505 4.480 -0.001 0.000 0.335 162 M C 1.765 178.044 176.300 -0.034 0.000 0.961 162 M CA 0.825 56.123 55.300 -0.003 0.000 1.018 162 M CB -0.629 31.994 32.600 0.037 0.000 1.678 162 M HN 0.936 nan 8.290 nan 0.000 0.589 163 S N 1.197 116.899 115.700 0.003 0.000 2.442 163 S HA -0.117 4.353 4.470 -0.001 0.000 0.236 163 S C 0.892 175.493 174.600 0.003 0.000 1.007 163 S CA 1.580 59.784 58.200 0.007 0.000 0.965 163 S CB -0.499 62.715 63.200 0.023 0.000 0.773 163 S HN 0.525 nan 8.310 nan 0.000 0.504 164 D N 0.227 120.622 120.400 -0.008 0.000 2.593 164 D HA 0.519 5.159 4.640 -0.001 0.000 0.241 164 D C 1.231 177.505 176.300 -0.043 0.000 1.257 164 D CA 0.195 54.193 54.000 -0.005 0.000 0.828 164 D CB 0.095 40.896 40.800 0.002 0.000 1.049 164 D HN 0.308 nan 8.370 nan 0.000 0.490 165 A N 0.129 122.882 122.820 -0.111 0.000 1.865 165 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 165 A C 0.418 177.771 177.584 -0.386 0.000 1.191 165 A CA 0.833 52.691 52.037 -0.298 0.000 0.623 165 A CB -0.932 17.764 19.000 -0.507 0.000 0.826 165 A HN 0.350 nan 8.150 nan 0.000 0.444 166 Y N 1.010 121.289 120.300 -0.035 0.000 2.556 166 Y HA 0.342 4.891 4.550 -0.001 0.000 0.352 166 Y C 0.119 176.024 175.900 0.008 0.000 1.006 166 Y CA -1.308 56.788 58.100 -0.006 0.000 1.277 166 Y CB -0.165 38.277 38.460 -0.029 0.000 1.136 166 Y HN 0.262 nan 8.280 nan 0.000 0.523 167 D N 2.757 123.219 120.400 0.104 0.000 2.772 167 D HA -0.142 4.498 4.640 -0.001 0.000 0.227 167 D C 1.425 177.750 176.300 0.042 0.000 1.114 167 D CA 0.646 54.680 54.000 0.056 0.000 0.832 167 D CB 0.685 41.508 40.800 0.039 0.000 1.154 167 D HN 0.604 nan 8.370 nan 0.000 0.514 168 R N 2.341 122.857 120.500 0.027 0.000 2.066 168 R HA -0.132 4.208 4.340 -0.001 0.000 0.232 168 R C 1.655 177.953 176.300 -0.004 0.000 1.131 168 R CA 1.554 57.666 56.100 0.020 0.000 0.955 168 R CB -0.183 30.129 30.300 0.021 0.000 0.851 168 R HN 0.502 nan 8.270 nan 0.000 0.432 169 T N 1.395 115.938 114.554 -0.018 0.000 2.622 169 T HA -0.165 4.185 4.350 -0.001 0.000 0.266 169 T C 1.792 176.442 174.700 -0.084 0.000 1.047 169 T CA 1.626 63.704 62.100 -0.037 0.000 1.159 169 T CB -0.111 68.736 68.868 -0.035 0.000 0.863 169 T HN 0.154 nan 8.240 nan 0.000 0.422 170 M N 0.784 120.294 119.600 -0.150 0.000 2.267 170 M HA -0.003 4.476 4.480 -0.001 0.000 0.263 170 M C 2.146 178.280 176.300 -0.276 0.000 1.063 170 M CA 1.352 56.438 55.300 -0.356 0.000 1.090 170 M CB -1.005 31.214 32.600 -0.636 0.000 1.392 170 M HN 0.190 nan 8.290 nan 0.000 0.422 171 R N -0.910 119.530 120.500 -0.099 0.000 2.153 171 R HA -0.078 4.262 4.340 -0.001 0.000 0.218 171 R C 2.194 178.515 176.300 0.035 0.000 1.072 171 R CA 0.780 56.879 56.100 -0.002 0.000 0.990 171 R CB -0.017 30.300 30.300 0.029 0.000 0.889 171 R HN 0.368 nan 8.270 nan 0.000 0.452 172 Q N 0.037 119.843 119.800 0.011 0.000 2.020 172 Q HA -0.059 4.281 4.340 -0.001 0.000 0.198 172 Q C 1.954 177.983 176.000 0.048 0.000 0.974 172 Q CA 1.406 57.230 55.803 0.035 0.000 0.829 172 Q CB 0.098 28.847 28.738 0.018 0.000 0.894 172 Q HN 0.047 nan 8.270 nan 0.000 0.433 173 R N 0.204 120.706 120.500 0.004 0.000 2.115 173 R HA -0.233 4.106 4.340 -0.001 0.000 0.239 173 R C 2.176 178.532 176.300 0.092 0.000 1.133 173 R CA 1.800 57.907 56.100 0.011 0.000 0.935 173 R CB -0.928 29.331 30.300 -0.068 0.000 0.853 173 R HN 0.354 nan 8.270 nan 0.000 0.433 174 A N 0.474 123.350 122.820 0.094 0.000 1.884 174 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 174 A C 2.057 179.942 177.584 0.503 0.000 1.197 174 A CA 1.696 53.920 52.037 0.312 0.000 0.637 174 A CB -0.767 18.468 19.000 0.392 0.000 0.827 174 A HN 0.209 nan 8.150 nan 0.000 0.450 175 L N -0.014 121.401 121.223 0.321 0.000 2.042 175 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 175 L C 2.838 179.866 176.870 0.263 0.000 1.076 175 L CA 2.327 57.331 54.840 0.273 0.000 0.749 175 L CB -0.887 41.270 42.059 0.163 0.000 0.893 175 L HN 0.380 nan 8.230 nan 0.000 0.432 176 S N -1.536 114.280 115.700 0.195 0.000 2.368 176 S HA -0.166 4.303 4.470 -0.001 0.000 0.224 176 S C 1.870 176.571 174.600 0.169 0.000 1.029 176 S CA 1.613 59.899 58.200 0.144 0.000 0.988 176 S CB -0.424 62.832 63.200 0.094 0.000 0.838 176 S HN 0.506 nan 8.310 nan 0.000 0.462 177 T N 1.289 115.990 114.554 0.246 0.000 2.720 177 T HA -0.149 4.201 4.350 -0.001 0.000 0.268 177 T C 1.327 176.183 174.700 0.260 0.000 1.037 177 T CA 1.029 63.299 62.100 0.283 0.000 1.144 177 T CB -0.320 68.798 68.868 0.416 0.000 0.864 177 T HN 0.581 nan 8.240 nan 0.000 0.444 178 W N 2.361 123.717 121.300 0.093 0.000 2.358 178 W HA -0.124 4.536 4.660 -0.000 0.000 0.303 178 W C 1.829 178.278 176.519 -0.116 0.000 1.208 178 W CA 1.157 58.375 57.345 -0.212 0.000 1.274 178 W CB -0.112 29.148 29.460 -0.333 0.000 1.138 178 W HN 0.307 nan 8.180 nan 0.000 0.515 179 K N 0.228 120.653 120.400 0.043 0.000 2.001 179 K HA -0.273 4.047 4.320 -0.001 0.000 0.208 179 K C 2.122 178.662 176.600 -0.099 0.000 1.048 179 K CA 2.124 58.397 56.287 -0.024 0.000 0.932 179 K CB -0.847 31.688 32.500 0.057 0.000 0.715 179 K HN 0.279 nan 8.250 nan 0.000 0.437 180 Q N 0.920 120.690 119.800 -0.050 0.000 2.224 180 Q HA -0.089 4.251 4.340 -0.001 0.000 0.203 180 Q C 1.924 177.858 176.000 -0.110 0.000 0.970 180 Q CA 1.249 57.020 55.803 -0.055 0.000 0.865 180 Q CB -0.260 28.474 28.738 -0.007 0.000 0.922 180 Q HN 0.280 nan 8.270 nan 0.000 0.445 181 M N 0.146 119.635 119.600 -0.186 0.000 2.446 181 M HA -0.009 4.471 4.480 -0.001 0.000 0.263 181 M C 1.046 177.169 176.300 -0.296 0.000 1.066 181 M CA 1.310 56.455 55.300 -0.259 0.000 1.087 181 M CB -0.087 32.247 32.600 -0.442 0.000 1.406 181 M HN 0.662 nan 8.290 nan 0.000 0.459 182 G N 0.469 109.094 108.800 -0.292 0.000 2.143 182 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.249 182 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.249 182 G C -0.280 174.420 174.900 -0.332 0.000 0.981 182 G CA -0.254 44.702 45.100 -0.240 0.000 0.665 182 G HN 0.438 nan 8.290 nan 0.000 0.528 183 E N 1.015 120.854 120.200 -0.603 0.000 2.328 183 E HA 0.108 4.457 4.350 -0.001 0.000 0.265 183 E C 1.817 178.202 176.600 -0.358 0.000 1.057 183 E CA 0.179 56.128 56.400 -0.753 0.000 0.916 183 E CB 0.895 29.408 29.700 -1.978 0.000 0.993 183 E HN 0.668 nan 8.360 nan 0.000 0.446 184 Q N 4.648 124.355 119.800 -0.156 0.000 1.965 184 Q HA -0.166 4.174 4.340 -0.001 0.000 0.200 184 Q C 0.881 176.934 176.000 0.088 0.000 0.981 184 Q CA 1.028 56.815 55.803 -0.026 0.000 0.834 184 Q CB -0.477 28.247 28.738 -0.023 0.000 0.900 184 Q HN 0.389 nan 8.270 nan 0.000 0.426 185 R N 1.813 122.396 120.500 0.138 0.000 2.538 185 R HA -0.019 4.320 4.340 -0.001 0.000 0.282 185 R C -0.207 176.304 176.300 0.353 0.000 1.009 185 R CA -0.028 56.181 56.100 0.183 0.000 1.063 185 R CB 0.477 30.873 30.300 0.160 0.000 0.945 185 R HN 0.144 nan 8.270 nan 0.000 0.414 186 E N 2.944 123.261 120.200 0.196 0.000 2.373 186 E HA 0.012 4.362 4.350 -0.001 0.000 0.263 186 E C -0.613 175.854 176.600 -0.222 0.000 1.073 186 E CA -0.560 55.934 56.400 0.157 0.000 0.894 186 E CB 0.786 30.533 29.700 0.079 0.000 1.008 186 E HN 0.401 nan 8.360 nan 0.000 0.420 187 L N 4.431 125.325 121.223 -0.549 0.000 2.369 187 L HA 0.025 4.365 4.340 -0.001 0.000 0.279 187 L C 0.206 176.862 176.870 -0.357 0.000 1.108 187 L CA 0.275 54.609 54.840 -0.843 0.000 0.852 187 L CB 0.327 41.913 42.059 -0.789 0.000 1.169 187 L HN 0.264 nan 8.230 nan 0.000 0.452 188 Q N 4.120 123.694 119.800 -0.377 0.000 2.368 188 Q HA 0.267 4.607 4.340 -0.001 0.000 0.237 188 Q C -0.546 175.352 176.000 -0.169 0.000 0.987 188 Q CA -0.058 55.571 55.803 -0.289 0.000 0.896 188 Q CB 1.361 29.697 28.738 -0.671 0.000 1.241 188 Q HN 0.649 nan 8.270 nan 0.000 0.485 189 E N -0.903 119.282 120.200 -0.026 0.000 2.331 189 E HA 0.663 5.013 4.350 -0.001 0.000 0.275 189 E C -1.200 175.473 176.600 0.123 0.000 0.895 189 E CA -0.516 55.897 56.400 0.021 0.000 0.753 189 E CB 1.800 31.513 29.700 0.022 0.000 1.216 189 E HN 0.737 nan 8.360 nan 0.000 0.434 190 G N 1.012 109.868 108.800 0.093 0.000 2.430 190 G HA2 0.280 4.240 3.960 -0.001 0.000 0.300 190 G HA3 0.280 4.240 3.960 -0.001 0.000 0.300 190 G C -1.287 173.641 174.900 0.046 0.000 1.330 190 G CA -0.642 44.535 45.100 0.128 0.000 0.813 190 G HN 0.358 nan 8.290 nan 0.000 0.487 191 T N 0.630 115.216 114.554 0.054 0.000 2.767 191 T HA 0.438 4.788 4.350 -0.001 0.000 0.288 191 T C -1.033 173.732 174.700 0.108 0.000 0.963 191 T CA 0.089 62.214 62.100 0.043 0.000 1.019 191 T CB 1.032 69.919 68.868 0.032 0.000 0.923 191 T HN 0.457 nan 8.240 nan 0.000 0.468 192 Y N 4.051 124.338 120.300 -0.022 0.000 2.341 192 Y HA 0.528 5.078 4.550 -0.001 0.000 0.340 192 Y C -0.310 175.607 175.900 0.030 0.000 0.997 192 Y CA -0.842 57.262 58.100 0.008 0.000 1.149 192 Y CB 0.759 39.213 38.460 -0.011 0.000 1.171 192 Y HN 0.425 nan 8.280 nan 0.000 0.494 193 V N 9.408 129.088 119.914 -0.390 0.000 2.383 193 V HA 0.307 4.427 4.120 -0.001 0.000 0.275 193 V C -0.309 175.431 176.094 -0.590 0.000 1.036 193 V CA -0.724 61.373 62.300 -0.337 0.000 0.889 193 V CB 0.852 32.557 31.823 -0.197 0.000 0.985 193 V HN 0.952 nan 8.190 nan 0.000 0.459 194 M N 7.317 126.695 119.600 -0.370 0.000 2.180 194 M HA 0.514 4.993 4.480 -0.001 0.000 0.358 194 M C -1.406 174.807 176.300 -0.144 0.000 1.233 194 M CA 0.029 55.180 55.300 -0.248 0.000 1.114 194 M CB 1.381 33.945 32.600 -0.059 0.000 1.594 194 M HN 0.551 nan 8.290 nan 0.000 0.467 195 V N 4.811 124.672 119.914 -0.089 0.000 2.735 195 V HA 0.639 4.759 4.120 -0.001 0.000 0.310 195 V C 0.394 176.515 176.094 0.045 0.000 1.061 195 V CA 0.016 62.299 62.300 -0.028 0.000 0.913 195 V CB 1.855 33.653 31.823 -0.042 0.000 1.005 195 V HN 1.105 nan 8.190 nan 0.000 0.428 196 A N 4.185 127.041 122.820 0.060 0.000 1.865 196 A HA 0.412 4.731 4.320 -0.001 0.000 0.216 196 A C 1.471 179.151 177.584 0.160 0.000 1.315 196 A CA 0.877 52.978 52.037 0.107 0.000 0.605 196 A CB -1.318 17.728 19.000 0.076 0.000 0.984 196 A HN 1.452 nan 8.150 nan 0.000 0.470 197 G N 0.059 108.921 108.800 0.104 0.000 2.752 197 G HA2 0.142 4.102 3.960 -0.001 0.000 0.226 197 G HA3 0.142 4.102 3.960 -0.001 0.000 0.226 197 G C -0.946 173.978 174.900 0.040 0.000 1.185 197 G CA 0.224 45.369 45.100 0.075 0.000 0.854 197 G HN 0.388 nan 8.290 nan 0.000 0.540 198 P HA -0.014 nan 4.420 nan 0.000 0.224 198 P C 1.141 178.248 177.300 -0.321 0.000 1.157 198 P CA 0.741 63.612 63.100 -0.382 0.000 0.799 198 P CB 0.029 31.442 31.700 -0.479 0.000 0.809 199 S N -0.040 115.547 115.700 -0.187 0.000 2.573 199 S HA 0.154 4.623 4.470 -0.001 0.000 0.277 199 S C 0.102 174.712 174.600 0.016 0.000 1.346 199 S CA -0.479 57.619 58.200 -0.170 0.000 1.034 199 S CB -0.276 62.871 63.200 -0.089 0.000 0.879 199 S HN -0.153 nan 8.310 nan 0.000 0.528 200 F N 1.126 121.020 119.950 -0.094 0.000 2.380 200 F HA 0.412 4.939 4.527 -0.001 0.000 0.325 200 F C 1.025 176.800 175.800 -0.042 0.000 1.136 200 F CA -1.483 56.475 58.000 -0.070 0.000 1.171 200 F CB -0.015 38.949 39.000 -0.060 0.000 1.230 200 F HN 0.588 nan 8.300 nan 0.000 0.554 201 E N -0.094 120.191 120.200 0.142 0.000 2.413 201 E HA 0.202 4.552 4.350 -0.001 0.000 0.263 201 E C 0.237 176.866 176.600 0.049 0.000 1.015 201 E CA -0.109 56.323 56.400 0.053 0.000 0.916 201 E CB 0.110 29.805 29.700 -0.008 0.000 0.947 201 E HN 0.558 nan 8.360 nan 0.000 0.440 202 T N -1.660 112.914 114.554 0.033 0.000 2.847 202 T HA 0.170 4.520 4.350 -0.001 0.000 0.279 202 T C 1.197 175.908 174.700 0.018 0.000 0.984 202 T CA -0.849 61.268 62.100 0.028 0.000 0.988 202 T CB 0.861 69.742 68.868 0.021 0.000 1.040 202 T HN 0.136 nan 8.240 nan 0.000 0.528 203 V N 1.385 121.311 119.914 0.019 0.000 2.490 203 V HA -0.095 4.025 4.120 -0.001 0.000 0.250 203 V C 3.010 179.111 176.094 0.011 0.000 1.061 203 V CA 2.100 64.410 62.300 0.017 0.000 1.064 203 V CB -1.702 30.137 31.823 0.026 0.000 0.670 203 V HN 1.056 nan 8.190 nan 0.000 0.461 204 A N -0.047 122.780 122.820 0.011 0.000 1.897 204 A HA -0.184 4.136 4.320 -0.001 0.000 0.215 204 A C 2.194 179.780 177.584 0.004 0.000 1.181 204 A CA 1.575 53.617 52.037 0.008 0.000 0.620 204 A CB -0.368 18.637 19.000 0.009 0.000 0.821 204 A HN 0.599 nan 8.150 nan 0.000 0.443 205 E N -0.983 119.220 120.200 0.005 0.000 2.106 205 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 205 E C 1.991 178.585 176.600 -0.010 0.000 0.984 205 E CA 1.036 57.437 56.400 0.001 0.000 0.806 205 E CB -0.390 29.313 29.700 0.005 0.000 0.750 205 E HN 0.614 nan 8.360 nan 0.000 0.458 206 C N 0.636 119.928 119.300 -0.012 0.000 2.413 206 C HA -0.116 4.344 4.460 -0.001 0.000 0.277 206 C C 2.618 177.593 174.990 -0.026 0.000 1.265 206 C CA 0.860 59.863 59.018 -0.025 0.000 1.752 206 C CB -0.772 26.956 27.740 -0.021 0.000 1.998 206 C HN 0.337 nan 8.230 nan 0.000 0.489 207 R N 0.080 120.571 120.500 -0.015 0.000 2.148 207 R HA -0.079 4.260 4.340 -0.001 0.000 0.223 207 R C 2.104 178.396 176.300 -0.013 0.000 1.088 207 R CA 1.498 57.589 56.100 -0.015 0.000 0.985 207 R CB -0.236 30.060 30.300 -0.006 0.000 0.880 207 R HN 0.636 nan 8.270 nan 0.000 0.451 208 V N -1.032 118.877 119.914 -0.008 0.000 2.453 208 V HA -0.106 4.013 4.120 -0.001 0.000 0.247 208 V C 1.706 177.796 176.094 -0.006 0.000 1.048 208 V CA 1.317 63.616 62.300 -0.002 0.000 1.049 208 V CB -0.301 31.526 31.823 0.007 0.000 0.672 208 V HN 0.073 nan 8.190 nan 0.000 0.457 209 L N 1.699 122.911 121.223 -0.019 0.000 2.046 209 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 209 L C 2.982 179.828 176.870 -0.041 0.000 1.077 209 L CA 2.644 57.464 54.840 -0.033 0.000 0.747 209 L CB -1.315 40.711 42.059 -0.054 0.000 0.896 209 L HN 0.740 nan 8.230 nan 0.000 0.432 210 Q N 0.135 119.908 119.800 -0.046 0.000 2.187 210 Q HA -0.181 4.158 4.340 -0.001 0.000 0.199 210 Q C 1.752 177.729 176.000 -0.039 0.000 0.957 210 Q CA 1.115 56.884 55.803 -0.057 0.000 0.857 210 Q CB -0.417 28.278 28.738 -0.071 0.000 0.929 210 Q HN 0.610 nan 8.270 nan 0.000 0.453 211 K N 0.041 120.427 120.400 -0.024 0.000 2.365 211 K HA -0.021 4.299 4.320 -0.001 0.000 0.199 211 K C 1.455 178.053 176.600 -0.004 0.000 1.045 211 K CA 0.432 56.710 56.287 -0.014 0.000 0.962 211 K CB 0.099 32.594 32.500 -0.009 0.000 0.759 211 K HN 0.086 nan 8.250 nan 0.000 0.469 212 L N 0.932 122.156 121.223 0.001 0.000 2.492 212 L HA 0.173 4.513 4.340 -0.001 0.000 0.223 212 L C 1.247 178.127 176.870 0.017 0.000 1.132 212 L CA 1.639 56.492 54.840 0.021 0.000 0.850 212 L CB -0.170 41.909 42.059 0.033 0.000 0.966 212 L HN 0.644 nan 8.230 nan 0.000 0.454 213 G N -1.473 107.323 108.800 -0.006 0.000 2.131 213 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.223 213 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.223 213 G C 0.460 175.346 174.900 -0.023 0.000 0.990 213 G CA 0.069 45.162 45.100 -0.013 0.000 0.671 213 G HN 0.652 nan 8.290 nan 0.000 0.521 214 A N -0.246 122.552 122.820 -0.036 0.000 2.354 214 A HA 0.668 4.987 4.320 -0.001 0.000 0.269 214 A C 0.939 178.471 177.584 -0.086 0.000 1.109 214 A CA 0.426 52.434 52.037 -0.048 0.000 0.800 214 A CB 0.547 19.507 19.000 -0.068 0.000 1.045 214 A HN 0.162 nan 8.150 nan 0.000 0.489 215 D N 0.357 120.715 120.400 -0.071 0.000 2.380 215 D HA 0.308 4.947 4.640 -0.001 0.000 0.212 215 D C 0.425 176.673 176.300 -0.087 0.000 1.021 215 D CA 1.289 55.184 54.000 -0.176 0.000 0.884 215 D CB 0.601 41.338 40.800 -0.106 0.000 1.001 215 D HN 0.653 nan 8.370 nan 0.000 0.506 216 A N 0.931 123.783 122.820 0.053 0.000 2.455 216 A HA 0.522 4.842 4.320 -0.001 0.000 0.300 216 A C -1.221 176.314 177.584 -0.081 0.000 1.040 216 A CA -0.559 51.545 52.037 0.112 0.000 0.697 216 A CB 2.377 21.575 19.000 0.331 0.000 1.265 216 A HN -0.056 nan 8.150 nan 0.000 0.407 217 V N 2.032 121.868 119.914 -0.130 0.000 2.513 217 V HA 0.930 5.050 4.120 -0.001 0.000 0.299 217 V C 0.278 176.246 176.094 -0.211 0.000 1.035 217 V CA 0.779 62.901 62.300 -0.297 0.000 0.889 217 V CB 1.481 33.189 31.823 -0.192 0.000 0.988 217 V HN 1.718 nan 8.190 nan 0.000 0.440 218 G N 4.632 113.219 108.800 -0.356 0.000 2.721 218 G HA2 0.523 4.483 3.960 -0.001 0.000 0.296 218 G HA3 0.523 4.483 3.960 -0.001 0.000 0.296 218 G C -0.783 174.187 174.900 0.116 0.000 1.383 218 G CA -0.687 44.470 45.100 0.094 0.000 0.788 218 G HN 0.667 nan 8.290 nan 0.000 0.500 219 M N 1.302 121.082 119.600 0.299 0.000 2.785 219 M HA 0.325 4.804 4.480 -0.001 0.000 0.374 219 M C 0.390 176.917 176.300 0.378 0.000 1.221 219 M CA -0.325 55.158 55.300 0.304 0.000 0.912 219 M CB 0.721 33.552 32.600 0.385 0.000 1.355 219 M HN 0.596 nan 8.290 nan 0.000 0.513 220 S N -2.850 113.079 115.700 0.382 0.000 3.576 220 S HA 0.590 5.060 4.470 -0.001 0.000 0.321 220 S C 0.655 175.351 174.600 0.160 0.000 1.174 220 S CA 0.215 58.552 58.200 0.229 0.000 1.102 220 S CB 1.324 64.632 63.200 0.181 0.000 1.467 220 S HN 0.208 nan 8.310 nan 0.000 0.701 221 T N 0.857 115.409 114.554 -0.003 0.000 12.566 221 T HA -0.297 4.052 4.350 -0.001 0.000 0.419 221 T C 1.469 176.149 174.700 -0.033 0.000 1.442 221 T CA 2.213 64.267 62.100 -0.076 0.000 2.381 221 T CB -2.280 66.428 68.868 -0.267 0.000 2.842 221 T HN 1.044 nan 8.240 nan 0.000 0.781 222 V N 3.160 123.083 119.914 0.016 0.000 2.277 222 V HA -0.219 3.900 4.120 -0.001 0.000 0.253 222 V C -0.161 175.848 176.094 -0.141 0.000 1.067 222 V CA 2.977 65.188 62.300 -0.148 0.000 1.047 222 V CB -1.713 29.919 31.823 -0.320 0.000 0.649 222 V HN 0.460 nan 8.190 nan 0.000 0.447 223 P HA -0.121 nan 4.420 nan 0.000 0.214 223 P C 1.638 178.877 177.300 -0.101 0.000 1.162 223 P CA 1.408 64.452 63.100 -0.093 0.000 0.879 223 P CB -0.018 31.635 31.700 -0.079 0.000 0.786 224 E N -0.658 119.475 120.200 -0.111 0.000 2.058 224 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 224 E C 2.011 178.542 176.600 -0.115 0.000 0.997 224 E CA 1.219 57.540 56.400 -0.132 0.000 0.801 224 E CB -1.105 28.512 29.700 -0.139 0.000 0.746 224 E HN -0.038 nan 8.360 nan 0.000 0.450 225 V N 1.289 121.150 119.914 -0.089 0.000 2.231 225 V HA -0.321 3.799 4.120 -0.001 0.000 0.248 225 V C 2.234 178.280 176.094 -0.081 0.000 1.054 225 V CA 1.963 64.204 62.300 -0.098 0.000 1.015 225 V CB -0.541 31.249 31.823 -0.056 0.000 0.638 225 V HN 0.299 nan 8.190 nan 0.000 0.444 226 I N 0.533 121.083 120.570 -0.034 0.000 2.145 226 I HA -0.279 3.890 4.170 -0.001 0.000 0.244 226 I C 2.530 178.617 176.117 -0.049 0.000 1.075 226 I CA 2.318 63.607 61.300 -0.019 0.000 1.332 226 I CB -0.585 37.400 38.000 -0.025 0.000 1.033 226 I HN 0.433 nan 8.210 nan 0.000 0.410 227 V N -0.536 119.321 119.914 -0.095 0.000 2.719 227 V HA -0.038 4.081 4.120 -0.001 0.000 0.252 227 V C 2.456 178.475 176.094 -0.124 0.000 1.065 227 V CA 1.415 63.642 62.300 -0.122 0.000 1.086 227 V CB -0.538 31.166 31.823 -0.197 0.000 0.700 227 V HN 0.317 nan 8.190 nan 0.000 0.467 228 A N 0.912 123.657 122.820 -0.125 0.000 1.873 228 A HA -0.096 4.224 4.320 -0.001 0.000 0.215 228 A C 2.353 179.877 177.584 -0.100 0.000 1.186 228 A CA 1.654 53.620 52.037 -0.119 0.000 0.616 228 A CB -0.593 18.346 19.000 -0.102 0.000 0.823 228 A HN 0.482 nan 8.150 nan 0.000 0.442 229 R N -0.699 119.752 120.500 -0.081 0.000 2.096 229 R HA -0.128 4.211 4.340 -0.001 0.000 0.235 229 R C 2.118 178.400 176.300 -0.031 0.000 1.127 229 R CA 1.510 57.572 56.100 -0.063 0.000 0.968 229 R CB -1.179 29.081 30.300 -0.067 0.000 0.861 229 R HN 0.866 nan 8.270 nan 0.000 0.440 230 H N -0.370 118.631 119.070 -0.115 0.000 2.387 230 H HA -0.098 4.457 4.556 -0.001 0.000 0.299 230 H C 1.472 176.721 175.328 -0.133 0.000 1.090 230 H CA 1.550 57.535 56.048 -0.104 0.000 1.332 230 H CB 0.217 29.908 29.762 -0.118 0.000 1.386 230 H HN 0.123 nan 8.280 nan 0.000 0.516 231 C N 0.160 119.320 119.300 -0.232 0.000 2.456 231 C HA 0.101 4.560 4.460 -0.001 0.000 0.279 231 C C 1.995 176.818 174.990 -0.279 0.000 1.427 231 C CA 1.041 59.803 59.018 -0.427 0.000 1.778 231 C CB -0.796 26.647 27.740 -0.495 0.000 1.842 231 C HN 0.930 nan 8.230 nan 0.000 0.531 232 G N -0.224 108.487 108.800 -0.150 0.000 2.175 232 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.244 232 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.244 232 G C 0.115 175.001 174.900 -0.024 0.000 0.982 232 G CA -0.100 44.958 45.100 -0.069 0.000 0.641 232 G HN 0.481 nan 8.290 nan 0.000 0.527 233 L N 0.451 121.658 121.223 -0.027 0.000 2.467 233 L HA 0.312 4.652 4.340 -0.001 0.000 0.270 233 L C 1.377 178.249 176.870 0.004 0.000 1.205 233 L CA -0.475 54.372 54.840 0.012 0.000 0.828 233 L CB 0.451 42.517 42.059 0.012 0.000 1.101 233 L HN 0.336 nan 8.230 nan 0.000 0.479 234 R N 1.852 122.372 120.500 0.035 0.000 2.316 234 R HA 0.422 4.761 4.340 -0.001 0.000 0.314 234 R C -1.298 175.047 176.300 0.075 0.000 1.069 234 R CA -0.328 55.805 56.100 0.055 0.000 0.959 234 R CB 0.638 30.987 30.300 0.082 0.000 0.987 234 R HN 0.443 nan 8.270 nan 0.000 0.446 235 V N 6.507 126.446 119.914 0.041 0.000 2.680 235 V HA 0.666 4.786 4.120 -0.001 0.000 0.309 235 V C -0.639 175.545 176.094 0.150 0.000 1.052 235 V CA -0.640 61.662 62.300 0.002 0.000 0.908 235 V CB 1.387 33.106 31.823 -0.173 0.000 1.001 235 V HN 0.805 nan 8.190 nan 0.000 0.431 236 F N 1.090 121.012 119.950 -0.047 0.000 2.703 236 F HA 0.950 5.477 4.527 -0.000 0.000 0.308 236 F C -0.316 175.415 175.800 -0.115 0.000 1.126 236 F CA -0.279 57.710 58.000 -0.017 0.000 0.959 236 F CB 1.529 40.494 39.000 -0.059 0.000 1.297 236 F HN 0.850 nan 8.300 nan 0.000 0.441 237 G N 0.869 109.479 108.800 -0.318 0.000 2.608 237 G HA2 0.667 4.626 3.960 -0.001 0.000 0.291 237 G HA3 0.667 4.626 3.960 -0.001 0.000 0.291 237 G C -2.554 171.743 174.900 -1.005 0.000 1.425 237 G CA -0.967 43.767 45.100 -0.610 0.000 0.787 237 G HN 0.636 nan 8.290 nan 0.000 0.484 238 F N -0.374 119.526 119.950 -0.084 0.000 2.593 238 F HA 0.809 5.336 4.527 -0.001 0.000 0.320 238 F C 0.430 176.175 175.800 -0.093 0.000 1.060 238 F CA -0.968 56.999 58.000 -0.055 0.000 0.940 238 F CB 2.767 41.767 39.000 0.001 0.000 1.268 238 F HN 0.441 nan 8.300 nan 0.000 0.475 239 S N 1.819 117.566 115.700 0.079 0.000 2.647 239 S HA 0.602 5.072 4.470 -0.001 0.000 0.300 239 S C -1.687 172.951 174.600 0.063 0.000 1.129 239 S CA -0.481 57.740 58.200 0.034 0.000 1.029 239 S CB 0.843 64.064 63.200 0.035 0.000 1.007 239 S HN 0.559 nan 8.310 nan 0.000 0.484 240 L N 6.609 127.876 121.223 0.072 0.000 2.260 240 L HA 0.535 4.874 4.340 -0.001 0.000 0.289 240 L C -0.723 176.184 176.870 0.061 0.000 1.057 240 L CA -0.396 54.476 54.840 0.054 0.000 0.811 240 L CB 0.467 42.566 42.059 0.066 0.000 1.184 240 L HN 0.554 nan 8.230 nan 0.000 0.429 241 I N 5.457 126.047 120.570 0.034 0.000 2.483 241 I HA 0.044 4.213 4.170 -0.001 0.000 0.291 241 I C 1.597 177.751 176.117 0.062 0.000 1.112 241 I CA 0.350 61.691 61.300 0.068 0.000 1.350 241 I CB -0.026 38.016 38.000 0.071 0.000 1.419 241 I HN 0.795 nan 8.210 nan 0.000 0.523 242 T N 2.764 117.361 114.554 0.072 0.000 3.031 242 T HA 0.066 4.415 4.350 -0.001 0.000 0.254 242 T C 0.704 175.438 174.700 0.056 0.000 1.060 242 T CA 0.057 62.198 62.100 0.069 0.000 1.135 242 T CB 0.187 69.115 68.868 0.100 0.000 0.896 242 T HN 0.628 nan 8.240 nan 0.000 0.472 243 N N 0.005 118.730 118.700 0.040 0.000 2.774 243 N HA 0.380 5.119 4.740 -0.001 0.000 0.264 243 N C -1.680 173.843 175.510 0.020 0.000 1.415 243 N CA -0.875 52.190 53.050 0.025 0.000 0.815 243 N CB 2.004 40.494 38.487 0.005 0.000 1.514 243 N HN 0.039 nan 8.380 nan 0.000 0.523 244 K N -0.052 120.359 120.400 0.018 0.000 2.238 244 K HA 0.667 4.986 4.320 -0.001 0.000 0.239 244 K C -0.544 176.051 176.600 -0.009 0.000 0.987 244 K CA -0.819 55.477 56.287 0.015 0.000 0.857 244 K CB 2.230 34.746 32.500 0.027 0.000 1.154 244 K HN 0.571 nan 8.250 nan 0.000 0.439 245 V N -1.404 118.498 119.914 -0.021 0.000 3.202 245 V HA 0.564 4.683 4.120 -0.001 0.000 0.306 245 V C -0.261 175.820 176.094 -0.021 0.000 1.283 245 V CA -0.646 61.638 62.300 -0.027 0.000 1.065 245 V CB 1.387 33.173 31.823 -0.061 0.000 1.079 245 V HN 0.963 nan 8.190 nan 0.000 0.448 246 I N -1.998 118.566 120.570 -0.009 0.000 5.450 246 I HA 0.016 4.186 4.170 -0.001 0.000 0.236 246 I C -0.898 175.232 176.117 0.022 0.000 1.813 246 I CA 1.403 62.702 61.300 -0.002 0.000 2.037 246 I CB -1.931 36.055 38.000 -0.023 0.000 3.344 246 I HN 1.333 nan 8.210 nan 0.000 0.169 247 M N 3.108 122.740 119.600 0.054 0.000 2.151 247 M HA 0.603 5.083 4.480 -0.001 0.000 0.290 247 M C 0.052 176.442 176.300 0.150 0.000 0.965 247 M CA -0.703 54.661 55.300 0.107 0.000 0.930 247 M CB 1.175 33.847 32.600 0.120 0.000 1.560 247 M HN 0.291 nan 8.290 nan 0.000 0.438 248 D N 2.864 123.335 120.400 0.117 0.000 2.342 248 D HA -0.051 4.589 4.640 -0.001 0.000 0.221 248 D C 1.151 177.489 176.300 0.063 0.000 1.101 248 D CA 0.145 54.186 54.000 0.069 0.000 0.837 248 D CB -0.867 39.954 40.800 0.035 0.000 0.938 248 D HN 0.728 nan 8.370 nan 0.000 0.508 249 Y N 1.486 121.786 120.300 0.000 0.000 2.207 249 Y HA -0.028 4.522 4.550 -0.001 0.000 0.287 249 Y C -0.077 175.824 175.900 0.002 0.000 1.156 249 Y CA 1.127 59.227 58.100 0.001 0.000 1.182 249 Y CB 0.095 38.555 38.460 0.000 0.000 0.979 249 Y HN -0.132 nan 8.280 nan 0.000 0.521 250 E N 0.654 120.412 120.200 -0.736 0.000 2.762 250 E HA 0.073 4.422 4.350 -0.001 0.000 0.384 250 E C -0.706 175.759 176.600 -0.226 0.000 1.086 250 E CA 0.409 56.405 56.400 -0.673 0.000 0.769 250 E CB 0.339 29.371 29.700 -1.113 0.000 1.560 250 E HN 0.390 nan 8.360 nan 0.000 0.384 251 S N 0.976 116.626 115.700 -0.084 0.000 2.815 251 S HA 0.103 4.572 4.470 -0.001 0.000 0.254 251 S C 1.211 175.810 174.600 -0.003 0.000 1.197 251 S CA -0.471 57.730 58.200 0.001 0.000 1.216 251 S CB 0.055 63.268 63.200 0.022 0.000 0.871 251 S HN 0.409 nan 8.310 nan 0.000 0.473 252 L N 1.025 122.235 121.223 -0.020 0.000 1.883 252 L HA 0.272 4.612 4.340 -0.001 0.000 0.221 252 L C 1.114 177.995 176.870 0.019 0.000 1.122 252 L CA 1.117 55.952 54.840 -0.008 0.000 1.006 252 L CB -0.863 41.183 42.059 -0.021 0.000 0.960 252 L HN 0.386 nan 8.230 nan 0.000 0.533 253 E N 0.841 121.056 120.200 0.025 0.000 2.442 253 E HA -0.081 4.268 4.350 -0.001 0.000 0.262 253 E C -0.459 176.173 176.600 0.053 0.000 1.004 253 E CA 0.314 56.738 56.400 0.040 0.000 0.928 253 E CB 0.735 30.458 29.700 0.039 0.000 0.937 253 E HN 0.335 nan 8.360 nan 0.000 0.446 254 K N 1.821 122.259 120.400 0.063 0.000 2.706 254 K HA 0.388 4.708 4.320 -0.001 0.000 0.203 254 K C 0.107 176.748 176.600 0.068 0.000 1.102 254 K CA 0.241 56.569 56.287 0.068 0.000 1.058 254 K CB 0.521 33.066 32.500 0.075 0.000 0.779 254 K HN 0.450 nan 8.250 nan 0.000 0.483 255 A N 0.935 123.793 122.820 0.065 0.000 2.771 255 A HA -0.303 4.016 4.320 -0.001 0.000 0.294 255 A C 0.349 177.982 177.584 0.081 0.000 1.500 255 A CA 0.736 52.809 52.037 0.060 0.000 0.829 255 A CB -2.122 16.906 19.000 0.047 0.000 0.998 255 A HN 0.568 nan 8.150 nan 0.000 0.526 256 N N 0.222 118.996 118.700 0.124 0.000 2.151 256 N HA -0.076 4.664 4.740 -0.001 0.000 0.265 256 N C 1.237 176.896 175.510 0.249 0.000 1.254 256 N CA 1.244 54.437 53.050 0.239 0.000 0.823 256 N CB 0.020 38.672 38.487 0.275 0.000 1.061 256 N HN 0.926 nan 8.380 nan 0.000 0.472 257 H N 1.318 120.503 119.070 0.192 0.000 2.527 257 H HA -0.243 4.313 4.556 -0.001 0.000 0.292 257 H C 0.695 176.100 175.328 0.130 0.000 1.109 257 H CA 2.094 58.237 56.048 0.159 0.000 1.137 257 H CB 0.081 30.010 29.762 0.278 0.000 1.328 257 H HN 0.641 nan 8.280 nan 0.000 0.552 258 E N 0.804 120.819 120.200 -0.309 0.000 2.352 258 E HA -0.196 4.153 4.350 -0.001 0.000 0.203 258 E C 1.547 178.050 176.600 -0.162 0.000 1.024 258 E CA 1.386 57.605 56.400 -0.301 0.000 0.842 258 E CB -0.180 29.459 29.700 -0.101 0.000 0.753 258 E HN 0.740 nan 8.360 nan 0.000 0.508 259 E N -0.344 119.808 120.200 -0.081 0.000 2.533 259 E HA -0.086 4.263 4.350 -0.001 0.000 0.203 259 E C 1.409 177.996 176.600 -0.021 0.000 1.101 259 E CA 0.059 56.446 56.400 -0.022 0.000 0.894 259 E CB -0.038 29.672 29.700 0.017 0.000 0.843 259 E HN 0.097 nan 8.360 nan 0.000 0.552 260 V N 1.020 120.888 119.914 -0.077 0.000 2.970 260 V HA -0.166 3.953 4.120 -0.001 0.000 0.260 260 V C 1.642 177.726 176.094 -0.017 0.000 1.100 260 V CA 0.910 63.189 62.300 -0.034 0.000 1.122 260 V CB -0.341 31.432 31.823 -0.083 0.000 0.721 260 V HN 0.441 nan 8.190 nan 0.000 0.483 261 L N -0.043 121.162 121.223 -0.031 0.000 2.046 261 L HA -0.023 4.317 4.340 -0.001 0.000 0.208 261 L C 2.470 179.344 176.870 0.006 0.000 1.077 261 L CA 2.484 57.318 54.840 -0.010 0.000 0.747 261 L CB -2.275 39.777 42.059 -0.012 0.000 0.896 261 L HN 0.325 nan 8.230 nan 0.000 0.432 262 A N 0.467 123.293 122.820 0.009 0.000 2.119 262 A HA 0.230 4.549 4.320 -0.001 0.000 0.217 262 A C 2.458 180.060 177.584 0.029 0.000 1.153 262 A CA 1.227 53.276 52.037 0.020 0.000 0.692 262 A CB -0.537 18.475 19.000 0.021 0.000 0.799 262 A HN 0.567 nan 8.150 nan 0.000 0.458 263 A N -0.729 122.111 122.820 0.033 0.000 2.119 263 A HA 0.276 4.595 4.320 -0.001 0.000 0.217 263 A C 1.844 179.454 177.584 0.044 0.000 1.153 263 A CA 1.272 53.338 52.037 0.048 0.000 0.692 263 A CB -0.527 18.511 19.000 0.063 0.000 0.799 263 A HN 0.738 nan 8.150 nan 0.000 0.458 264 G N -1.220 107.600 108.800 0.034 0.000 3.605 264 G HA2 0.434 4.393 3.960 -0.001 0.000 0.277 264 G HA3 0.434 4.393 3.960 -0.001 0.000 0.277 264 G C 0.314 175.230 174.900 0.027 0.000 1.093 264 G CA -0.144 44.974 45.100 0.031 0.000 0.821 264 G HN 0.265 nan 8.290 nan 0.000 0.532 265 K N -0.939 119.478 120.400 0.028 0.000 2.158 265 K HA 0.462 4.782 4.320 -0.001 0.000 0.243 265 K C 1.471 178.088 176.600 0.030 0.000 1.079 265 K CA -0.651 55.651 56.287 0.026 0.000 0.920 265 K CB 0.314 32.827 32.500 0.022 0.000 1.400 265 K HN -0.092 nan 8.250 nan 0.000 0.561 266 Q N -0.025 119.792 119.800 0.028 0.000 2.135 266 Q HA -0.168 4.172 4.340 -0.001 0.000 0.204 266 Q C 1.677 177.702 176.000 0.041 0.000 0.981 266 Q CA 2.069 57.890 55.803 0.031 0.000 0.856 266 Q CB -0.224 28.529 28.738 0.026 0.000 0.902 266 Q HN 0.606 nan 8.270 nan 0.000 0.425 267 A N 0.939 123.783 122.820 0.040 0.000 1.877 267 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 267 A C 2.285 179.899 177.584 0.051 0.000 1.186 267 A CA 1.584 53.648 52.037 0.045 0.000 0.620 267 A CB -0.908 18.114 19.000 0.036 0.000 0.822 267 A HN 0.410 nan 8.150 nan 0.000 0.443 268 A N -0.531 122.318 122.820 0.048 0.000 1.865 268 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 268 A C 2.121 179.737 177.584 0.054 0.000 1.191 268 A CA 1.792 53.860 52.037 0.052 0.000 0.623 268 A CB -0.805 18.224 19.000 0.049 0.000 0.826 268 A HN 0.643 nan 8.150 nan 0.000 0.444 269 Q N -0.825 119.004 119.800 0.049 0.000 2.133 269 Q HA -0.284 4.056 4.340 -0.001 0.000 0.208 269 Q C 2.184 178.222 176.000 0.063 0.000 0.991 269 Q CA 2.022 57.854 55.803 0.048 0.000 0.867 269 Q CB -0.251 28.510 28.738 0.038 0.000 0.911 269 Q HN 0.578 nan 8.270 nan 0.000 0.417 270 K N 1.204 121.649 120.400 0.075 0.000 2.097 270 K HA -0.091 4.229 4.320 -0.001 0.000 0.206 270 K C 1.710 178.404 176.600 0.157 0.000 1.049 270 K CA 1.000 57.353 56.287 0.110 0.000 0.933 270 K CB -0.421 32.154 32.500 0.126 0.000 0.717 270 K HN 0.209 nan 8.250 nan 0.000 0.442 271 L N 0.562 121.856 121.223 0.118 0.000 2.056 271 L HA -0.157 4.182 4.340 -0.001 0.000 0.207 271 L C 1.903 178.826 176.870 0.089 0.000 1.078 271 L CA 1.646 56.552 54.840 0.110 0.000 0.749 271 L CB -0.261 41.839 42.059 0.069 0.000 0.901 271 L HN 0.355 nan 8.230 nan 0.000 0.433 272 E N -0.665 119.577 120.200 0.071 0.000 2.110 272 E HA -0.322 4.028 4.350 -0.001 0.000 0.193 272 E C 2.002 178.637 176.600 0.059 0.000 0.988 272 E CA 1.308 57.738 56.400 0.050 0.000 0.804 272 E CB -0.121 29.605 29.700 0.043 0.000 0.745 272 E HN 0.562 nan 8.360 nan 0.000 0.458 273 Q N 0.238 120.093 119.800 0.091 0.000 2.049 273 Q HA -0.179 4.160 4.340 -0.001 0.000 0.198 273 Q C 2.104 178.200 176.000 0.161 0.000 0.971 273 Q CA 0.993 56.857 55.803 0.101 0.000 0.833 273 Q CB -0.139 28.655 28.738 0.092 0.000 0.896 273 Q HN 0.233 nan 8.270 nan 0.000 0.434 274 F N 1.104 121.057 119.950 0.006 0.000 2.095 274 F HA -0.201 4.325 4.527 -0.001 0.000 0.298 274 F C 2.044 177.816 175.800 -0.047 0.000 1.104 274 F CA 1.209 59.207 58.000 -0.002 0.000 1.232 274 F CB -0.773 38.224 39.000 -0.005 0.000 0.987 274 F HN -0.079 nan 8.300 nan 0.000 0.475 275 V N -0.649 119.160 119.914 -0.174 0.000 2.332 275 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 275 V C 2.751 178.807 176.094 -0.062 0.000 1.055 275 V CA 2.085 64.266 62.300 -0.199 0.000 1.038 275 V CB -1.117 30.656 31.823 -0.084 0.000 0.651 275 V HN 0.509 nan 8.190 nan 0.000 0.450 276 S N -0.465 115.231 115.700 -0.006 0.000 2.368 276 S HA -0.135 4.334 4.470 -0.001 0.000 0.225 276 S C 1.879 176.498 174.600 0.032 0.000 1.030 276 S CA 1.649 59.863 58.200 0.024 0.000 0.999 276 S CB -0.358 62.864 63.200 0.037 0.000 0.844 276 S HN 0.520 nan 8.310 nan 0.000 0.459 277 I N 1.309 121.905 120.570 0.044 0.000 2.286 277 I HA -0.120 4.050 4.170 -0.001 0.000 0.248 277 I C 1.943 178.078 176.117 0.030 0.000 1.115 277 I CA 0.922 62.258 61.300 0.059 0.000 1.392 277 I CB -0.289 37.785 38.000 0.124 0.000 1.065 277 I HN 0.273 nan 8.210 nan 0.000 0.418 278 L N -0.036 121.167 121.223 -0.033 0.000 2.549 278 L HA -0.166 4.174 4.340 -0.001 0.000 0.230 278 L C 2.387 179.279 176.870 0.037 0.000 1.162 278 L CA 0.340 55.155 54.840 -0.041 0.000 0.834 278 L CB -0.353 41.635 42.059 -0.118 0.000 0.947 278 L HN 0.323 nan 8.230 nan 0.000 0.452 279 M N -0.611 119.021 119.600 0.053 0.000 2.159 279 M HA -0.145 4.335 4.480 -0.001 0.000 0.263 279 M C 2.538 178.869 176.300 0.052 0.000 1.063 279 M CA 1.663 57.005 55.300 0.071 0.000 1.110 279 M CB -1.138 31.502 32.600 0.066 0.000 1.374 279 M HN 0.300 nan 8.290 nan 0.000 0.411 280 A N -0.696 122.146 122.820 0.038 0.000 2.125 280 A HA -0.067 4.252 4.320 -0.001 0.000 0.219 280 A C 2.279 179.873 177.584 0.016 0.000 1.156 280 A CA 1.698 53.753 52.037 0.029 0.000 0.671 280 A CB -0.533 18.483 19.000 0.028 0.000 0.794 280 A HN 0.497 nan 8.150 nan 0.000 0.459 281 S N -0.854 114.848 115.700 0.002 0.000 2.535 281 S HA 0.289 4.759 4.470 -0.001 0.000 0.214 281 S C 0.431 175.006 174.600 -0.041 0.000 0.980 281 S CA -0.276 57.907 58.200 -0.029 0.000 0.907 281 S CB -0.069 63.091 63.200 -0.067 0.000 0.790 281 S HN 0.480 nan 8.310 nan 0.000 0.510 282 I N 3.562 124.132 120.570 -0.000 0.000 2.322 282 I HA 0.221 4.391 4.170 -0.001 0.000 0.292 282 I C -2.581 173.552 176.117 0.026 0.000 1.060 282 I CA -2.469 58.845 61.300 0.023 0.000 1.309 282 I CB 0.725 38.781 38.000 0.094 0.000 1.415 282 I HN -0.150 nan 8.210 nan 0.000 0.492 283 P HA -0.031 nan 4.420 nan 0.000 0.261 283 P C -0.289 177.029 177.300 0.030 0.000 1.173 283 P CA 0.255 63.366 63.100 0.018 0.000 0.760 283 P CB 0.407 32.115 31.700 0.014 0.000 0.783 284 L N 6.748 127.988 121.223 0.029 0.000 2.452 284 L HA 0.108 4.448 4.340 -0.001 0.000 0.267 284 L C -1.092 175.797 176.870 0.032 0.000 1.188 284 L CA -1.405 53.456 54.840 0.035 0.000 0.821 284 L CB 0.608 42.686 42.059 0.032 0.000 1.102 284 L HN 0.376 nan 8.230 nan 0.000 0.470 285 P HA -0.085 nan 4.420 nan 0.000 0.229 285 P C 0.136 177.452 177.300 0.027 0.000 1.160 285 P CA 0.777 63.897 63.100 0.032 0.000 0.777 285 P CB 0.132 31.853 31.700 0.036 0.000 0.814 286 D N 0.542 120.958 120.400 0.026 0.000 2.403 286 D HA -0.079 4.561 4.640 -0.001 0.000 0.260 286 D C 1.063 177.373 176.300 0.017 0.000 1.243 286 D CA 0.530 54.543 54.000 0.021 0.000 0.918 286 D CB 0.023 40.835 40.800 0.020 0.000 0.939 286 D HN 0.044 nan 8.370 nan 0.000 0.507 287 K N 0.573 120.983 120.400 0.017 0.000 3.571 287 K HA -0.306 4.014 4.320 -0.001 0.000 0.275 287 K C 0.520 177.128 176.600 0.013 0.000 1.034 287 K CA 1.332 57.627 56.287 0.014 0.000 1.116 287 K CB -1.980 30.526 32.500 0.011 0.000 1.386 287 K HN 0.231 nan 8.250 nan 0.000 0.466 288 A N 0.590 123.418 122.820 0.013 0.000 1.951 288 A HA -0.034 4.285 4.320 -0.001 0.000 0.253 288 A C 0.428 178.018 177.584 0.009 0.000 1.246 288 A CA 1.814 53.858 52.037 0.012 0.000 0.774 288 A CB -1.766 17.243 19.000 0.015 0.000 1.102 288 A HN 1.445 nan 8.150 nan 0.000 0.327 289 S N 0.000 115.705 115.700 0.008 0.000 2.498 289 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 289 S CA 0.000 58.204 58.200 0.006 0.000 1.107 289 S CB 0.000 63.204 63.200 0.006 0.000 0.593 289 S HN 0.000 nan 8.310 nan 0.000 0.517