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 3puo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIAGSMVALV TPFDAQGRLD WDSLAKLVDF HLQDGTNAIV AVGTTGESAT DATA SEQUENCE LDVEEHIQVV RRVVDQVKGR IPVIAGTGAN STREAVALTE AAKSGGADAC DATA SEQUENCE LLVTPYYNKP TQEGMYQHFR HIAEAVAIPQ ILYNVPGRTS CDMLPETVER DATA SEQUENCE LSKVPNIIGI KEATGDLQRA KEVIERVGKD FLVYSGDDAT AVELMLLGGK DATA SEQUENCE GNISVTANVA PRAMSDLCAA AMRGDAAAAR AINDRLMPLH KALFIESNPI DATA SEQUENCE PVKWALHEMG LIPEGIRLPL TWLSPHCHDP LRQAMRQTGV LA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 I N 2.217 122.788 120.570 0.001 0.000 2.460 2 I HA 0.760 4.971 4.170 0.067 0.000 0.277 2 I C -0.166 175.954 176.117 0.004 0.000 1.057 2 I CA -0.378 60.909 61.300 -0.021 0.000 1.179 2 I CB 1.108 39.102 38.000 -0.010 0.000 1.329 2 I HN 0.243 nan 8.210 nan 0.000 0.478 3 A N 4.009 126.802 122.820 -0.045 0.000 2.544 3 A HA 0.910 5.270 4.320 0.067 0.000 0.291 3 A C -0.142 177.411 177.584 -0.051 0.000 1.055 3 A CA -0.048 51.986 52.037 -0.006 0.000 0.651 3 A CB 0.862 19.916 19.000 0.090 0.000 1.296 3 A HN 1.126 nan 8.150 nan 0.000 0.431 4 G N -0.399 108.385 108.800 -0.027 0.000 2.466 4 G HA2 0.321 4.321 3.960 0.067 0.000 0.218 4 G HA3 0.321 4.321 3.960 0.067 0.000 0.218 4 G C 0.460 175.323 174.900 -0.061 0.000 1.237 4 G CA 0.572 45.653 45.100 -0.032 0.000 0.954 4 G HN 2.310 nan 8.290 nan 0.000 0.580 5 S N 0.266 115.935 115.700 -0.052 0.000 2.481 5 S HA 0.589 5.099 4.470 0.067 0.000 0.276 5 S C 0.447 174.989 174.600 -0.096 0.000 1.247 5 S CA 0.325 58.492 58.200 -0.055 0.000 1.053 5 S CB -0.391 62.791 63.200 -0.029 0.000 0.925 5 S HN 0.554 nan 8.310 nan 0.000 0.491 6 M N 5.987 125.511 119.600 -0.127 0.000 1.998 6 M HA 0.264 4.784 4.480 0.067 0.000 0.289 6 M C -0.408 175.792 176.300 -0.167 0.000 0.886 6 M CA -0.570 54.626 55.300 -0.174 0.000 0.853 6 M CB 1.611 34.057 32.600 -0.256 0.000 1.462 6 M HN 0.434 nan 8.290 nan 0.000 0.375 7 V N 2.979 122.778 119.914 -0.191 0.000 2.584 7 V HA 0.111 4.272 4.120 0.067 0.000 0.303 7 V C 0.599 176.576 176.094 -0.195 0.000 1.035 7 V CA 0.477 62.643 62.300 -0.223 0.000 1.172 7 V CB 0.609 32.114 31.823 -0.529 0.000 0.896 7 V HN 0.829 nan 8.190 nan 0.000 0.486 8 A N 8.017 130.769 122.820 -0.114 0.000 2.922 8 A HA 0.409 4.769 4.320 0.067 0.000 0.298 8 A C -0.014 177.530 177.584 -0.067 0.000 1.588 8 A CA -0.366 51.622 52.037 -0.082 0.000 1.288 8 A CB -0.371 18.605 19.000 -0.039 0.000 1.130 8 A HN 1.058 nan 8.150 nan 0.000 0.557 9 L N 3.281 124.443 121.223 -0.101 0.000 2.499 9 L HA 0.187 4.567 4.340 0.067 0.000 0.273 9 L C 0.197 177.042 176.870 -0.042 0.000 1.195 9 L CA -0.013 54.781 54.840 -0.076 0.000 0.882 9 L CB 0.671 42.669 42.059 -0.102 0.000 1.133 9 L HN 0.370 nan 8.230 nan 0.000 0.483 10 V N 4.158 124.056 119.914 -0.027 0.000 2.963 10 V HA 0.057 4.218 4.120 0.067 0.000 0.306 10 V C 0.515 176.534 176.094 -0.125 0.000 1.077 10 V CA -0.042 62.223 62.300 -0.059 0.000 1.124 10 V CB 1.295 33.094 31.823 -0.040 0.000 0.987 10 V HN 0.855 nan 8.190 nan 0.000 0.487 11 T N 6.689 121.098 114.554 -0.241 0.000 2.781 11 T HA 0.317 4.708 4.350 0.067 0.000 0.305 11 T C -2.465 171.780 174.700 -0.758 0.000 1.001 11 T CA -0.926 60.914 62.100 -0.432 0.000 0.950 11 T CB 1.074 69.668 68.868 -0.457 0.000 0.955 11 T HN 0.540 nan 8.240 nan 0.000 0.471 12 P HA 0.350 nan 4.420 nan 0.000 0.271 12 P C -1.077 175.898 177.300 -0.542 0.000 1.216 12 P CA -0.382 62.464 63.100 -0.423 0.000 0.776 12 P CB 0.547 32.135 31.700 -0.187 0.000 0.881 13 F N 1.208 121.120 119.950 -0.064 0.000 2.577 13 F HA 0.277 4.844 4.527 0.067 0.000 0.318 13 F C 0.849 176.596 175.800 -0.089 0.000 1.065 13 F CA -0.870 57.071 58.000 -0.098 0.000 0.929 13 F CB 0.834 39.793 39.000 -0.068 0.000 1.237 13 F HN 0.259 nan 8.300 nan 0.000 0.468 14 D N 0.577 121.042 120.400 0.108 0.000 2.433 14 D HA 0.351 5.032 4.640 0.067 0.000 0.255 14 D C 1.013 177.300 176.300 -0.022 0.000 1.226 14 D CA -0.327 53.681 54.000 0.014 0.000 1.015 14 D CB 0.216 41.008 40.800 -0.014 0.000 1.091 14 D HN 0.545 nan 8.370 nan 0.000 0.527 15 A N -0.735 122.040 122.820 -0.074 0.000 2.070 15 A HA -0.193 4.167 4.320 0.067 0.000 0.220 15 A C 1.830 179.350 177.584 -0.106 0.000 1.159 15 A CA 1.359 53.320 52.037 -0.125 0.000 0.656 15 A CB -0.600 18.317 19.000 -0.137 0.000 0.800 15 A HN 0.440 nan 8.150 nan 0.000 0.453 16 Q N -1.802 117.949 119.800 -0.081 0.000 2.392 16 Q HA 0.325 4.705 4.340 0.067 0.000 0.203 16 Q C 1.112 177.044 176.000 -0.112 0.000 0.917 16 Q CA 0.790 56.542 55.803 -0.085 0.000 0.939 16 Q CB 0.304 29.003 28.738 -0.066 0.000 1.063 16 Q HN 0.921 nan 8.270 nan 0.000 0.516 17 G N 0.558 109.289 108.800 -0.115 0.000 2.130 17 G HA2 -0.273 3.728 3.960 0.067 0.000 0.216 17 G HA3 -0.273 3.728 3.960 0.067 0.000 0.216 17 G C -0.178 174.545 174.900 -0.295 0.000 0.999 17 G CA -0.201 44.758 45.100 -0.235 0.000 0.686 17 G HN 0.208 nan 8.290 nan 0.000 0.515 18 R N -0.796 119.636 120.500 -0.113 0.000 2.549 18 R HA 0.690 5.071 4.340 0.067 0.000 0.267 18 R C 0.871 177.186 176.300 0.025 0.000 1.045 18 R CA -0.859 55.193 56.100 -0.079 0.000 1.115 18 R CB 0.801 31.067 30.300 -0.056 0.000 1.121 18 R HN 0.195 nan 8.270 nan 0.000 0.543 19 L N 1.232 122.408 121.223 -0.079 0.000 2.455 19 L HA 0.023 4.404 4.340 0.067 0.000 0.272 19 L C 0.307 176.888 176.870 -0.481 0.000 1.174 19 L CA 0.396 55.044 54.840 -0.319 0.000 0.869 19 L CB 0.236 41.798 42.059 -0.828 0.000 1.130 19 L HN 0.478 nan 8.230 nan 0.000 0.474 20 D N 2.859 123.018 120.400 -0.403 0.000 2.479 20 D HA 0.083 4.763 4.640 0.067 0.000 0.247 20 D C 0.534 176.715 176.300 -0.199 0.000 1.119 20 D CA -0.377 53.478 54.000 -0.243 0.000 0.922 20 D CB 0.511 41.248 40.800 -0.104 0.000 1.014 20 D HN 0.425 nan 8.370 nan 0.000 0.510 21 W N 1.783 123.096 121.300 0.021 0.000 2.392 21 W HA -0.118 4.581 4.660 0.066 0.000 0.279 21 W C 1.624 178.144 176.519 0.001 0.000 1.225 21 W CA -0.084 57.267 57.345 0.010 0.000 1.233 21 W CB 0.234 29.702 29.460 0.014 0.000 1.122 21 W HN 0.309 nan 8.180 nan 0.000 0.561 22 D N -0.369 120.147 120.400 0.193 0.000 2.117 22 D HA -0.136 4.544 4.640 0.067 0.000 0.198 22 D C 2.194 178.529 176.300 0.060 0.000 0.982 22 D CA 1.554 55.619 54.000 0.108 0.000 0.828 22 D CB -0.658 40.184 40.800 0.069 0.000 0.967 22 D HN -0.072 nan 8.370 nan 0.000 0.464 23 S N 0.197 115.913 115.700 0.027 0.000 2.383 23 S HA -0.087 4.424 4.470 0.067 0.000 0.227 23 S C 1.803 176.413 174.600 0.017 0.000 1.026 23 S CA 0.245 58.443 58.200 -0.004 0.000 0.981 23 S CB -0.192 62.986 63.200 -0.036 0.000 0.818 23 S HN 0.165 nan 8.310 nan 0.000 0.472 24 L N 1.953 123.202 121.223 0.042 0.000 2.046 24 L HA -0.040 4.340 4.340 0.067 0.000 0.208 24 L C 2.300 179.232 176.870 0.103 0.000 1.077 24 L CA 1.788 56.673 54.840 0.076 0.000 0.747 24 L CB -0.979 41.161 42.059 0.134 0.000 0.896 24 L HN 0.237 nan 8.230 nan 0.000 0.432 25 A N -0.271 122.617 122.820 0.113 0.000 1.849 25 A HA -0.284 4.076 4.320 0.067 0.000 0.217 25 A C 2.314 179.942 177.584 0.073 0.000 1.202 25 A CA 2.291 54.382 52.037 0.090 0.000 0.629 25 A CB -0.709 18.339 19.000 0.080 0.000 0.834 25 A HN 0.487 nan 8.150 nan 0.000 0.447 26 K N -0.578 119.853 120.400 0.051 0.000 2.052 26 K HA -0.209 4.151 4.320 0.067 0.000 0.215 26 K C 1.988 178.631 176.600 0.072 0.000 1.053 26 K CA 1.819 58.126 56.287 0.033 0.000 0.934 26 K CB -0.655 31.834 32.500 -0.018 0.000 0.717 26 K HN 0.508 nan 8.250 nan 0.000 0.450 27 L N 0.768 122.040 121.223 0.082 0.000 2.013 27 L HA -0.246 4.135 4.340 0.067 0.000 0.212 27 L C 2.483 179.513 176.870 0.265 0.000 1.073 27 L CA 1.182 56.123 54.840 0.169 0.000 0.753 27 L CB -0.614 41.547 42.059 0.169 0.000 0.890 27 L HN 0.040 nan 8.230 nan 0.000 0.432 28 V N -0.530 119.497 119.914 0.189 0.000 2.343 28 V HA -0.291 3.870 4.120 0.067 0.000 0.247 28 V C 2.139 178.318 176.094 0.141 0.000 1.051 28 V CA 1.885 64.286 62.300 0.169 0.000 1.036 28 V CB -0.552 31.333 31.823 0.102 0.000 0.654 28 V HN 0.448 nan 8.190 nan 0.000 0.451 29 D N -0.487 119.981 120.400 0.115 0.000 2.149 29 D HA -0.185 4.496 4.640 0.067 0.000 0.198 29 D C 1.939 178.308 176.300 0.115 0.000 0.990 29 D CA 1.308 55.363 54.000 0.091 0.000 0.839 29 D CB -0.220 40.623 40.800 0.072 0.000 0.948 29 D HN 0.439 nan 8.370 nan 0.000 0.460 30 F N 1.481 121.394 119.950 -0.060 0.000 2.095 30 F HA -0.199 4.369 4.527 0.068 0.000 0.298 30 F C 2.230 177.914 175.800 -0.193 0.000 1.104 30 F CA 1.741 59.648 58.000 -0.155 0.000 1.232 30 F CB -0.604 38.245 39.000 -0.252 0.000 0.987 30 F HN 0.050 nan 8.300 nan 0.000 0.475 31 H N -1.274 117.735 119.070 -0.102 0.000 2.436 31 H HA -0.039 4.558 4.556 0.069 0.000 0.294 31 H C 1.998 177.237 175.328 -0.148 0.000 1.048 31 H CA 1.195 57.111 56.048 -0.220 0.000 1.353 31 H CB -0.244 29.461 29.762 -0.096 0.000 1.414 31 H HN 0.229 nan 8.280 nan 0.000 0.536 32 L N 0.569 121.812 121.223 0.034 0.000 2.083 32 L HA -0.167 4.213 4.340 0.067 0.000 0.209 32 L C 2.140 178.993 176.870 -0.028 0.000 1.083 32 L CA 1.753 56.598 54.840 0.009 0.000 0.752 32 L CB -0.274 41.801 42.059 0.028 0.000 0.899 32 L HN 0.286 nan 8.230 nan 0.000 0.433 33 Q N -1.827 117.944 119.800 -0.048 0.000 2.402 33 Q HA -0.065 4.315 4.340 0.067 0.000 0.206 33 Q C 0.529 176.468 176.000 -0.101 0.000 0.919 33 Q CA 0.485 56.257 55.803 -0.051 0.000 0.923 33 Q CB 0.426 29.158 28.738 -0.011 0.000 1.048 33 Q HN 0.440 nan 8.270 nan 0.000 0.515 34 D N -1.252 119.026 120.400 -0.204 0.000 2.424 34 D HA 0.153 4.833 4.640 0.067 0.000 0.220 34 D C 0.405 176.600 176.300 -0.175 0.000 1.150 34 D CA 0.573 54.426 54.000 -0.245 0.000 0.831 34 D CB 1.068 41.574 40.800 -0.491 0.000 0.981 34 D HN 0.434 nan 8.370 nan 0.000 0.500 35 G N 0.989 109.722 108.800 -0.113 0.000 2.175 35 G HA2 -0.261 3.740 3.960 0.067 0.000 0.244 35 G HA3 -0.261 3.740 3.960 0.067 0.000 0.244 35 G C 0.662 175.527 174.900 -0.058 0.000 0.982 35 G CA 0.050 45.107 45.100 -0.073 0.000 0.641 35 G HN 0.274 nan 8.290 nan 0.000 0.527 36 T N 1.768 116.289 114.554 -0.054 0.000 2.905 36 T HA 0.126 4.517 4.350 0.067 0.000 0.299 36 T C 1.654 176.329 174.700 -0.041 0.000 1.024 36 T CA 0.572 62.657 62.100 -0.026 0.000 1.151 36 T CB 0.527 69.414 68.868 0.031 0.000 0.987 36 T HN 0.347 nan 8.240 nan 0.000 0.535 37 N N 1.683 120.351 118.700 -0.054 0.000 2.135 37 N HA 0.082 4.862 4.740 0.067 0.000 0.186 37 N C 0.559 176.025 175.510 -0.073 0.000 1.027 37 N CA 0.676 53.690 53.050 -0.059 0.000 0.849 37 N CB 0.063 38.512 38.487 -0.063 0.000 1.002 37 N HN 0.725 nan 8.380 nan 0.000 0.425 38 A N -0.022 122.737 122.820 -0.102 0.000 2.587 38 A HA 0.706 5.066 4.320 0.067 0.000 0.293 38 A C -1.443 176.056 177.584 -0.143 0.000 1.087 38 A CA -0.535 51.432 52.037 -0.116 0.000 0.692 38 A CB 1.221 20.136 19.000 -0.142 0.000 1.291 38 A HN 0.009 nan 8.150 nan 0.000 0.407 39 I N 0.547 121.039 120.570 -0.130 0.000 2.433 39 I HA 0.466 4.677 4.170 0.067 0.000 0.292 39 I C -0.539 175.502 176.117 -0.126 0.000 1.001 39 I CA -0.570 60.639 61.300 -0.152 0.000 1.119 39 I CB 2.054 39.980 38.000 -0.123 0.000 1.289 39 I HN 0.277 nan 8.210 nan 0.000 0.438 40 V N 5.789 125.622 119.914 -0.135 0.000 2.350 40 V HA 0.744 4.904 4.120 0.067 0.000 0.276 40 V C 0.234 176.283 176.094 -0.074 0.000 1.028 40 V CA -0.455 61.784 62.300 -0.101 0.000 0.860 40 V CB 1.130 32.884 31.823 -0.115 0.000 0.990 40 V HN 0.833 nan 8.190 nan 0.000 0.453 41 A N 3.957 126.746 122.820 -0.051 0.000 2.317 41 A HA 0.727 5.087 4.320 0.067 0.000 0.327 41 A C 0.391 177.960 177.584 -0.025 0.000 1.178 41 A CA -0.409 51.605 52.037 -0.039 0.000 0.817 41 A CB 1.422 20.400 19.000 -0.036 0.000 1.189 41 A HN 1.506 nan 8.150 nan 0.000 0.489 42 V N 1.179 121.089 119.914 -0.007 0.000 4.591 42 V HA -0.234 3.926 4.120 0.067 0.000 0.261 42 V C 1.106 177.261 176.094 0.102 0.000 0.425 42 V CA 1.231 63.555 62.300 0.039 0.000 0.826 42 V CB -2.165 29.637 31.823 -0.035 0.000 0.812 42 V HN 1.597 nan 8.190 nan 0.000 1.340 43 G N -0.516 108.331 108.800 0.077 0.000 2.543 43 G HA2 0.454 4.455 3.960 0.067 0.000 0.267 43 G HA3 0.454 4.455 3.960 0.067 0.000 0.267 43 G C 0.969 175.949 174.900 0.133 0.000 1.406 43 G CA 0.539 45.709 45.100 0.116 0.000 1.048 43 G HN 0.326 nan 8.290 nan 0.000 0.548 44 T N 0.351 115.014 114.554 0.182 0.000 2.592 44 T HA -0.216 4.175 4.350 0.067 0.000 0.267 44 T C 2.565 177.334 174.700 0.114 0.000 1.060 44 T CA 2.435 64.640 62.100 0.174 0.000 1.167 44 T CB -0.702 68.324 68.868 0.263 0.000 0.863 44 T HN 0.456 nan 8.240 nan 0.000 0.431 45 T N 0.997 115.605 114.554 0.090 0.000 2.821 45 T HA 0.018 4.409 4.350 0.067 0.000 0.267 45 T C 2.080 176.800 174.700 0.032 0.000 1.046 45 T CA 1.137 63.267 62.100 0.050 0.000 1.139 45 T CB -0.673 68.210 68.868 0.025 0.000 0.871 45 T HN 0.535 nan 8.240 nan 0.000 0.454 46 G N 0.771 109.589 108.800 0.030 0.000 2.990 46 G HA2 0.048 4.048 3.960 0.067 0.000 0.206 46 G HA3 0.048 4.048 3.960 0.067 0.000 0.206 46 G C 0.015 174.945 174.900 0.051 0.000 1.169 46 G CA -0.117 44.987 45.100 0.007 0.000 0.819 46 G HN 0.620 nan 8.290 nan 0.000 0.517 47 E N -0.343 119.910 120.200 0.088 0.000 2.252 47 E HA -0.244 4.146 4.350 0.067 0.000 0.199 47 E C 1.631 178.319 176.600 0.148 0.000 1.352 47 E CA 0.210 56.690 56.400 0.133 0.000 0.682 47 E CB -1.468 28.362 29.700 0.216 0.000 1.142 47 E HN 0.624 nan 8.360 nan 0.000 0.367 48 S N -0.580 115.198 115.700 0.130 0.000 2.402 48 S HA -0.107 4.403 4.470 0.067 0.000 0.229 48 S C 2.153 176.823 174.600 0.117 0.000 1.021 48 S CA 0.691 58.983 58.200 0.154 0.000 0.974 48 S CB 0.067 63.367 63.200 0.166 0.000 0.800 48 S HN 0.555 nan 8.310 nan 0.000 0.484 49 A N 2.021 124.884 122.820 0.072 0.000 1.986 49 A HA -0.059 4.301 4.320 0.067 0.000 0.220 49 A C 2.273 179.883 177.584 0.043 0.000 1.171 49 A CA 1.961 54.016 52.037 0.030 0.000 0.640 49 A CB -1.314 17.680 19.000 -0.011 0.000 0.811 49 A HN 0.841 nan 8.150 nan 0.000 0.451 50 T N -2.625 111.971 114.554 0.070 0.000 3.243 50 T HA 0.632 5.022 4.350 0.067 0.000 0.264 50 T C -0.063 174.673 174.700 0.060 0.000 1.000 50 T CA -0.405 61.722 62.100 0.046 0.000 0.901 50 T CB -0.509 68.370 68.868 0.018 0.000 1.083 50 T HN 0.157 nan 8.240 nan 0.000 0.559 51 L N 1.429 122.714 121.223 0.104 0.000 2.325 51 L HA 0.550 4.930 4.340 0.067 0.000 0.278 51 L C -0.099 176.832 176.870 0.103 0.000 1.023 51 L CA -1.274 53.643 54.840 0.129 0.000 0.811 51 L CB 1.235 43.416 42.059 0.203 0.000 1.249 51 L HN 0.101 nan 8.230 nan 0.000 0.431 52 D N 0.586 121.040 120.400 0.091 0.000 2.325 52 D HA -0.019 4.661 4.640 0.067 0.000 0.237 52 D C 1.242 177.609 176.300 0.111 0.000 1.328 52 D CA -0.027 54.021 54.000 0.080 0.000 0.918 52 D CB 0.956 41.802 40.800 0.077 0.000 1.156 52 D HN 0.372 nan 8.370 nan 0.000 0.485 53 V N -1.500 118.465 119.914 0.085 0.000 2.548 53 V HA -0.151 4.009 4.120 0.067 0.000 0.249 53 V C 1.955 178.142 176.094 0.154 0.000 1.055 53 V CA 1.676 64.031 62.300 0.092 0.000 1.065 53 V CB -0.629 31.222 31.823 0.047 0.000 0.681 53 V HN 0.423 nan 8.190 nan 0.000 0.462 54 E N 1.223 121.500 120.200 0.128 0.000 2.152 54 E HA -0.159 4.231 4.350 0.067 0.000 0.192 54 E C 2.085 178.790 176.600 0.175 0.000 0.983 54 E CA 1.624 58.104 56.400 0.134 0.000 0.818 54 E CB -0.343 29.420 29.700 0.105 0.000 0.758 54 E HN 0.746 nan 8.360 nan 0.000 0.467 55 E N -0.585 119.727 120.200 0.186 0.000 2.106 55 E HA -0.194 4.197 4.350 0.067 0.000 0.192 55 E C 1.909 178.648 176.600 0.232 0.000 0.984 55 E CA 0.872 57.403 56.400 0.218 0.000 0.806 55 E CB -0.275 29.532 29.700 0.178 0.000 0.750 55 E HN 0.432 nan 8.360 nan 0.000 0.458 56 H N 1.178 120.325 119.070 0.128 0.000 2.265 56 H HA -0.184 4.411 4.556 0.065 0.000 0.293 56 H C 2.289 177.687 175.328 0.116 0.000 1.089 56 H CA 2.230 58.347 56.048 0.115 0.000 1.244 56 H CB -0.025 29.793 29.762 0.093 0.000 1.355 56 H HN 0.270 nan 8.280 nan 0.000 0.485 57 I N -1.096 119.543 120.570 0.115 0.000 2.500 57 I HA -0.118 4.092 4.170 0.067 0.000 0.252 57 I C 2.484 178.634 176.117 0.054 0.000 1.142 57 I CA 0.725 62.053 61.300 0.046 0.000 1.451 57 I CB -0.454 37.607 38.000 0.102 0.000 1.093 57 I HN 0.161 nan 8.210 nan 0.000 0.430 58 Q N 1.462 121.337 119.800 0.124 0.000 2.030 58 Q HA -0.165 4.215 4.340 0.067 0.000 0.204 58 Q C 2.587 178.692 176.000 0.175 0.000 0.986 58 Q CA 2.459 58.344 55.803 0.136 0.000 0.843 58 Q CB -0.355 28.563 28.738 0.299 0.000 0.904 58 Q HN 0.504 nan 8.270 nan 0.000 0.420 59 V N 0.371 120.484 119.914 0.331 0.000 2.282 59 V HA -0.282 3.878 4.120 0.067 0.000 0.249 59 V C 2.341 178.511 176.094 0.126 0.000 1.057 59 V CA 1.740 64.240 62.300 0.334 0.000 1.032 59 V CB -0.638 31.296 31.823 0.185 0.000 0.645 59 V HN 0.203 nan 8.190 nan 0.000 0.447 60 V N -0.178 119.745 119.914 0.015 0.000 2.233 60 V HA -0.282 3.878 4.120 0.067 0.000 0.247 60 V C 2.620 178.706 176.094 -0.013 0.000 1.050 60 V CA 2.164 64.445 62.300 -0.031 0.000 1.010 60 V CB -0.885 30.884 31.823 -0.091 0.000 0.637 60 V HN 0.442 nan 8.190 nan 0.000 0.444 61 R N -0.002 120.487 120.500 -0.017 0.000 2.113 61 R HA -0.189 4.191 4.340 0.067 0.000 0.244 61 R C 2.489 178.759 176.300 -0.050 0.000 1.142 61 R CA 1.739 57.819 56.100 -0.035 0.000 0.953 61 R CB -0.565 29.706 30.300 -0.047 0.000 0.860 61 R HN 0.527 nan 8.270 nan 0.000 0.438 62 R N 0.198 120.658 120.500 -0.065 0.000 2.083 62 R HA -0.092 4.288 4.340 0.067 0.000 0.237 62 R C 2.412 178.705 176.300 -0.012 0.000 1.137 62 R CA 1.377 57.430 56.100 -0.079 0.000 0.951 62 R CB -0.779 29.453 30.300 -0.115 0.000 0.851 62 R HN 0.111 nan 8.270 nan 0.000 0.434 63 V N 0.966 120.892 119.914 0.021 0.000 2.261 63 V HA -0.212 3.949 4.120 0.067 0.000 0.246 63 V C 2.625 178.720 176.094 0.001 0.000 1.047 63 V CA 1.661 63.974 62.300 0.022 0.000 1.015 63 V CB -0.522 31.313 31.823 0.020 0.000 0.642 63 V HN 0.057 nan 8.190 nan 0.000 0.446 64 V N 0.444 120.352 119.914 -0.009 0.000 2.282 64 V HA -0.338 3.822 4.120 0.067 0.000 0.249 64 V C 2.255 178.340 176.094 -0.016 0.000 1.057 64 V CA 2.490 64.781 62.300 -0.014 0.000 1.032 64 V CB -0.856 30.957 31.823 -0.017 0.000 0.645 64 V HN 0.557 nan 8.190 nan 0.000 0.447 65 D N -0.958 119.428 120.400 -0.024 0.000 2.182 65 D HA -0.188 4.492 4.640 0.067 0.000 0.201 65 D C 2.184 178.472 176.300 -0.021 0.000 0.986 65 D CA 1.269 55.252 54.000 -0.029 0.000 0.847 65 D CB -0.138 40.633 40.800 -0.047 0.000 0.942 65 D HN 0.555 nan 8.370 nan 0.000 0.467 66 Q N -0.049 119.743 119.800 -0.012 0.000 2.123 66 Q HA -0.032 4.349 4.340 0.067 0.000 0.196 66 Q C 1.908 177.909 176.000 0.002 0.000 0.958 66 Q CA 0.494 56.296 55.803 -0.002 0.000 0.841 66 Q CB 0.294 29.040 28.738 0.013 0.000 0.915 66 Q HN 0.072 nan 8.270 nan 0.000 0.455 67 V N 1.472 121.387 119.914 0.001 0.000 2.720 67 V HA -0.206 3.954 4.120 0.067 0.000 0.256 67 V C 0.835 176.926 176.094 -0.005 0.000 1.082 67 V CA 1.515 63.815 62.300 -0.000 0.000 1.101 67 V CB -0.551 31.269 31.823 -0.005 0.000 0.693 67 V HN 0.480 nan 8.190 nan 0.000 0.479 68 K N -0.555 119.841 120.400 -0.008 0.000 2.960 68 K HA -0.280 4.081 4.320 0.067 0.000 0.259 68 K C 1.028 177.622 176.600 -0.009 0.000 1.025 68 K CA 0.415 56.697 56.287 -0.009 0.000 0.756 68 K CB -1.693 30.803 32.500 -0.007 0.000 1.221 68 K HN 0.856 nan 8.250 nan 0.000 0.483 69 G N 0.179 108.973 108.800 -0.010 0.000 2.168 69 G HA2 -0.397 3.603 3.960 0.067 0.000 0.257 69 G HA3 -0.397 3.603 3.960 0.067 0.000 0.257 69 G C 0.656 175.550 174.900 -0.011 0.000 0.997 69 G CA 0.928 46.022 45.100 -0.011 0.000 0.708 69 G HN 0.623 nan 8.290 nan 0.000 0.520 70 R N -0.956 119.538 120.500 -0.010 0.000 2.240 70 R HA 0.524 4.904 4.340 0.067 0.000 0.203 70 R C 1.068 177.359 176.300 -0.015 0.000 1.011 70 R CA 0.684 56.777 56.100 -0.011 0.000 1.007 70 R CB 0.430 30.724 30.300 -0.009 0.000 0.911 70 R HN 0.462 nan 8.270 nan 0.000 0.468 71 I N 0.763 121.322 120.570 -0.017 0.000 2.802 71 I HA 0.340 4.550 4.170 0.067 0.000 0.298 71 I C -2.646 173.453 176.117 -0.030 0.000 1.176 71 I CA -3.283 58.002 61.300 -0.025 0.000 1.025 71 I CB 3.052 41.037 38.000 -0.026 0.000 1.243 71 I HN -0.210 nan 8.210 nan 0.000 0.424 72 P HA 0.209 nan 4.420 nan 0.000 0.275 72 P C -1.204 176.066 177.300 -0.051 0.000 1.227 72 P CA -0.248 62.826 63.100 -0.042 0.000 0.781 72 P CB 0.789 32.458 31.700 -0.052 0.000 0.906 73 V N 5.112 125.001 119.914 -0.041 0.000 2.407 73 V HA 0.373 4.534 4.120 0.067 0.000 0.291 73 V C 0.150 176.220 176.094 -0.040 0.000 1.018 73 V CA -0.406 61.868 62.300 -0.044 0.000 0.842 73 V CB 1.081 32.886 31.823 -0.031 0.000 0.996 73 V HN 0.388 nan 8.190 nan 0.000 0.426 74 I N 4.030 124.569 120.570 -0.052 0.000 2.377 74 I HA 0.744 4.955 4.170 0.067 0.000 0.293 74 I C 0.459 176.562 176.117 -0.023 0.000 0.987 74 I CA -0.468 60.809 61.300 -0.038 0.000 1.185 74 I CB 1.781 39.741 38.000 -0.068 0.000 1.341 74 I HN 0.640 nan 8.210 nan 0.000 0.455 75 A N 4.385 127.209 122.820 0.007 0.000 2.305 75 A HA 0.717 5.077 4.320 0.067 0.000 0.322 75 A C 0.313 177.953 177.584 0.094 0.000 1.187 75 A CA -0.579 51.471 52.037 0.021 0.000 0.825 75 A CB 0.913 19.918 19.000 0.009 0.000 1.164 75 A HN 0.857 nan 8.150 nan 0.000 0.498 76 G N 0.912 109.789 108.800 0.128 0.000 2.356 76 G HA2 0.411 4.411 3.960 0.067 0.000 0.273 76 G HA3 0.411 4.411 3.960 0.067 0.000 0.273 76 G C 0.669 175.764 174.900 0.325 0.000 1.213 76 G CA 0.567 45.796 45.100 0.215 0.000 0.955 76 G HN 1.171 nan 8.290 nan 0.000 0.454 77 T N -0.250 114.460 114.554 0.261 0.000 3.016 77 T HA 0.309 4.700 4.350 0.067 0.000 0.271 77 T C 1.251 176.056 174.700 0.174 0.000 0.968 77 T CA 0.340 62.569 62.100 0.215 0.000 0.891 77 T CB 0.369 69.351 68.868 0.191 0.000 1.149 77 T HN 0.702 nan 8.240 nan 0.000 0.524 78 G N 1.093 110.036 108.800 0.237 0.000 2.559 78 G HA2 0.517 4.517 3.960 0.067 0.000 0.235 78 G HA3 0.517 4.517 3.960 0.067 0.000 0.235 78 G C -0.221 174.813 174.900 0.223 0.000 1.266 78 G CA 0.062 45.314 45.100 0.253 0.000 0.847 78 G HN 0.970 nan 8.290 nan 0.000 0.583 79 A N 1.139 124.065 122.820 0.176 0.000 2.608 79 A HA 0.562 4.923 4.320 0.067 0.000 0.292 79 A C 0.454 177.968 177.584 -0.117 0.000 1.066 79 A CA -0.367 51.739 52.037 0.115 0.000 0.676 79 A CB 1.116 20.162 19.000 0.077 0.000 1.277 79 A HN 0.813 nan 8.150 nan 0.000 0.413 80 N N 0.227 118.713 118.700 -0.357 0.000 2.449 80 N HA 0.046 4.827 4.740 0.067 0.000 0.191 80 N C 0.095 175.461 175.510 -0.240 0.000 1.161 80 N CA 0.841 53.574 53.050 -0.527 0.000 0.863 80 N CB 0.548 38.571 38.487 -0.773 0.000 0.980 80 N HN 0.526 nan 8.380 nan 0.000 0.458 81 S N -0.610 115.033 115.700 -0.096 0.000 2.659 81 S HA 0.307 4.817 4.470 0.067 0.000 0.312 81 S C 0.620 175.242 174.600 0.037 0.000 1.114 81 S CA -0.603 57.578 58.200 -0.032 0.000 1.063 81 S CB 0.813 63.999 63.200 -0.023 0.000 0.996 81 S HN 0.156 nan 8.310 nan 0.000 0.478 82 T N 4.563 119.164 114.554 0.078 0.000 2.778 82 T HA -0.168 4.223 4.350 0.067 0.000 0.269 82 T C 1.815 176.494 174.700 -0.035 0.000 1.050 82 T CA 1.589 63.695 62.100 0.010 0.000 1.137 82 T CB -0.250 68.584 68.868 -0.056 0.000 0.860 82 T HN 0.697 nan 8.240 nan 0.000 0.468 83 R N 0.902 121.386 120.500 -0.026 0.000 2.092 83 R HA -0.058 4.322 4.340 0.067 0.000 0.231 83 R C 2.409 178.711 176.300 0.003 0.000 1.119 83 R CA 1.367 57.462 56.100 -0.007 0.000 0.970 83 R CB -0.104 30.188 30.300 -0.013 0.000 0.864 83 R HN 0.457 nan 8.270 nan 0.000 0.440 84 E N -0.305 119.895 120.200 0.001 0.000 2.072 84 E HA -0.153 4.238 4.350 0.067 0.000 0.191 84 E C 1.799 178.399 176.600 0.001 0.000 0.985 84 E CA 1.025 57.426 56.400 0.002 0.000 0.801 84 E CB -0.022 29.682 29.700 0.006 0.000 0.750 84 E HN 0.483 nan 8.360 nan 0.000 0.452 85 A N 0.496 123.319 122.820 0.004 0.000 1.933 85 A HA -0.126 4.234 4.320 0.067 0.000 0.218 85 A C 2.371 179.950 177.584 -0.008 0.000 1.175 85 A CA 1.006 53.043 52.037 0.000 0.000 0.628 85 A CB -0.508 18.468 19.000 -0.041 0.000 0.814 85 A HN 0.158 nan 8.150 nan 0.000 0.444 86 V N -0.151 119.757 119.914 -0.010 0.000 2.261 86 V HA -0.266 3.895 4.120 0.067 0.000 0.246 86 V C 3.093 179.195 176.094 0.013 0.000 1.047 86 V CA 2.023 64.326 62.300 0.006 0.000 1.015 86 V CB -1.256 30.593 31.823 0.043 0.000 0.642 86 V HN 0.624 nan 8.190 nan 0.000 0.446 87 A N -0.315 122.513 122.820 0.014 0.000 1.873 87 A HA -0.229 4.132 4.320 0.067 0.000 0.218 87 A C 2.203 179.798 177.584 0.018 0.000 1.193 87 A CA 2.175 54.221 52.037 0.014 0.000 0.629 87 A CB -0.705 18.299 19.000 0.007 0.000 0.826 87 A HN 0.509 nan 8.150 nan 0.000 0.447 88 L N -0.680 120.541 121.223 -0.002 0.000 2.131 88 L HA -0.141 4.239 4.340 0.067 0.000 0.210 88 L C 2.558 179.482 176.870 0.090 0.000 1.092 88 L CA 1.643 56.473 54.840 -0.017 0.000 0.759 88 L CB -0.653 41.346 42.059 -0.101 0.000 0.903 88 L HN 0.399 nan 8.230 nan 0.000 0.435 89 T N -1.688 112.908 114.554 0.070 0.000 2.985 89 T HA -0.141 4.249 4.350 0.067 0.000 0.266 89 T C 1.711 176.451 174.700 0.066 0.000 1.076 89 T CA 0.790 62.939 62.100 0.081 0.000 1.135 89 T CB 0.109 69.010 68.868 0.055 0.000 0.890 89 T HN 0.282 nan 8.240 nan 0.000 0.480 90 E N 0.962 121.193 120.200 0.052 0.000 2.112 90 E HA 0.092 4.482 4.350 0.067 0.000 0.190 90 E C 2.372 179.007 176.600 0.058 0.000 0.979 90 E CA 0.728 57.153 56.400 0.042 0.000 0.814 90 E CB -0.175 29.542 29.700 0.029 0.000 0.762 90 E HN 0.435 nan 8.360 nan 0.000 0.460 91 A N 1.138 124.008 122.820 0.084 0.000 1.883 91 A HA -0.181 4.179 4.320 0.067 0.000 0.217 91 A C 2.400 180.049 177.584 0.108 0.000 1.186 91 A CA 1.975 54.078 52.037 0.110 0.000 0.624 91 A CB -1.010 18.094 19.000 0.174 0.000 0.822 91 A HN 0.374 nan 8.150 nan 0.000 0.444 92 A N -0.148 122.751 122.820 0.132 0.000 1.883 92 A HA -0.205 4.155 4.320 0.067 0.000 0.217 92 A C 2.146 179.760 177.584 0.050 0.000 1.186 92 A CA 2.238 54.328 52.037 0.088 0.000 0.624 92 A CB -0.531 18.537 19.000 0.114 0.000 0.822 92 A HN 0.622 nan 8.150 nan 0.000 0.444 93 K N -0.164 120.266 120.400 0.049 0.000 1.985 93 K HA -0.119 4.242 4.320 0.067 0.000 0.210 93 K C 1.591 178.206 176.600 0.024 0.000 1.047 93 K CA 1.660 57.965 56.287 0.031 0.000 0.932 93 K CB -0.369 32.148 32.500 0.028 0.000 0.716 93 K HN 0.331 nan 8.250 nan 0.000 0.439 94 S N -0.641 115.076 115.700 0.028 0.000 3.305 94 S HA 0.133 4.644 4.470 0.067 0.000 0.248 94 S C 0.431 175.045 174.600 0.023 0.000 1.288 94 S CA 0.273 58.486 58.200 0.022 0.000 1.249 94 S CB -0.382 62.833 63.200 0.024 0.000 1.116 94 S HN 0.553 nan 8.310 nan 0.000 0.465 95 G N -0.852 107.959 108.800 0.018 0.000 3.584 95 G HA2 0.429 4.430 3.960 0.067 0.000 0.201 95 G HA3 0.429 4.430 3.960 0.067 0.000 0.201 95 G C 0.800 175.701 174.900 0.001 0.000 1.176 95 G CA 0.051 45.157 45.100 0.011 0.000 0.902 95 G HN 1.204 nan 8.290 nan 0.000 0.678 96 G N -0.233 108.569 108.800 0.004 0.000 2.194 96 G HA2 0.179 4.179 3.960 0.067 0.000 0.236 96 G HA3 0.179 4.179 3.960 0.067 0.000 0.236 96 G C 0.781 175.680 174.900 -0.002 0.000 0.987 96 G CA 0.653 45.753 45.100 -0.001 0.000 0.635 96 G HN 1.687 nan 8.290 nan 0.000 0.520 97 A N 0.542 123.363 122.820 0.001 0.000 2.561 97 A HA 0.439 4.800 4.320 0.067 0.000 0.234 97 A C 1.275 178.860 177.584 0.002 0.000 1.055 97 A CA 1.129 53.165 52.037 -0.001 0.000 0.756 97 A CB 0.240 19.244 19.000 0.006 0.000 0.986 97 A HN 0.272 nan 8.150 nan 0.000 0.505 98 D N 0.567 120.964 120.400 -0.005 0.000 2.234 98 D HA 0.280 4.961 4.640 0.067 0.000 0.205 98 D C 0.718 177.019 176.300 0.003 0.000 0.962 98 D CA 1.769 55.767 54.000 -0.004 0.000 0.855 98 D CB 0.124 40.917 40.800 -0.012 0.000 0.951 98 D HN 0.770 nan 8.370 nan 0.000 0.500 99 A N -0.727 122.096 122.820 0.005 0.000 2.586 99 A HA 0.545 4.905 4.320 0.067 0.000 0.290 99 A C -1.467 176.134 177.584 0.030 0.000 1.086 99 A CA -0.628 51.419 52.037 0.017 0.000 0.665 99 A CB 1.267 20.273 19.000 0.010 0.000 1.279 99 A HN 0.164 nan 8.150 nan 0.000 0.423 100 C N 0.104 119.435 119.300 0.053 0.000 2.561 100 C HA 0.772 5.272 4.460 0.067 0.000 0.319 100 C C -0.700 174.350 174.990 0.099 0.000 1.198 100 C CA -0.492 58.575 59.018 0.082 0.000 1.665 100 C CB 1.128 28.932 27.740 0.106 0.000 2.258 100 C HN 0.823 nan 8.230 nan 0.000 0.493 101 L N 3.203 124.497 121.223 0.118 0.000 2.296 101 L HA 0.743 5.123 4.340 0.067 0.000 0.286 101 L C -1.105 175.919 176.870 0.256 0.000 1.023 101 L CA -0.212 54.716 54.840 0.147 0.000 0.812 101 L CB 0.979 43.084 42.059 0.078 0.000 1.223 101 L HN 0.522 nan 8.230 nan 0.000 0.421 102 L N 6.338 127.764 121.223 0.338 0.000 2.388 102 L HA 0.458 4.839 4.340 0.067 0.000 0.267 102 L C -0.151 177.070 176.870 0.584 0.000 0.995 102 L CA -0.296 54.829 54.840 0.475 0.000 0.864 102 L CB 1.499 43.924 42.059 0.609 0.000 1.216 102 L HN 0.360 nan 8.230 nan 0.000 0.430 103 V N 2.760 122.976 119.914 0.503 0.000 2.843 103 V HA 0.304 4.464 4.120 0.067 0.000 0.305 103 V C 0.983 177.320 176.094 0.405 0.000 1.065 103 V CA 0.063 62.553 62.300 0.317 0.000 1.116 103 V CB 1.533 33.389 31.823 0.056 0.000 0.968 103 V HN 0.953 nan 8.190 nan 0.000 0.487 104 T N 5.271 120.017 114.554 0.321 0.000 2.855 104 T HA 0.256 4.647 4.350 0.067 0.000 0.314 104 T C -2.503 172.230 174.700 0.055 0.000 1.077 104 T CA -0.862 61.429 62.100 0.318 0.000 1.095 104 T CB 0.580 69.573 68.868 0.209 0.000 0.987 104 T HN 0.669 nan 8.240 nan 0.000 0.546 105 P HA 0.150 nan 4.420 nan 0.000 0.268 105 P C -0.197 176.954 177.300 -0.247 0.000 1.204 105 P CA -0.251 62.609 63.100 -0.399 0.000 0.768 105 P CB 0.079 31.472 31.700 -0.512 0.000 0.842 106 Y N 0.957 121.247 120.300 -0.016 0.000 2.396 106 Y HA 0.131 4.721 4.550 0.067 0.000 0.292 106 Y C 1.854 177.809 175.900 0.091 0.000 1.128 106 Y CA 0.557 58.674 58.100 0.028 0.000 1.194 106 Y CB -0.909 37.573 38.460 0.037 0.000 1.124 106 Y HN 0.319 nan 8.280 nan 0.000 0.543 107 Y N 2.212 122.531 120.300 0.033 0.000 2.442 107 Y HA 0.238 4.828 4.550 0.066 0.000 0.250 107 Y C 1.248 177.146 175.900 -0.003 0.000 1.113 107 Y CA 0.133 58.274 58.100 0.069 0.000 1.273 107 Y CB -0.054 38.476 38.460 0.116 0.000 1.138 107 Y HN 0.234 nan 8.280 nan 0.000 0.522 108 N N 0.391 119.026 118.700 -0.108 0.000 2.299 108 N HA -0.027 4.753 4.740 0.067 0.000 0.187 108 N C -0.417 175.002 175.510 -0.151 0.000 1.099 108 N CA 0.338 53.288 53.050 -0.166 0.000 0.867 108 N CB -0.324 38.103 38.487 -0.101 0.000 0.974 108 N HN 0.192 nan 8.380 nan 0.000 0.477 109 K N 1.360 121.684 120.400 -0.126 0.000 4.418 109 K HA -0.113 4.247 4.320 0.067 0.000 0.285 109 K C -2.209 174.341 176.600 -0.082 0.000 0.874 109 K CA 0.331 56.562 56.287 -0.093 0.000 0.844 109 K CB -1.265 31.180 32.500 -0.091 0.000 1.691 109 K HN 0.467 nan 8.250 nan 0.000 0.433 110 P HA 0.009 nan 4.420 nan 0.000 0.278 110 P C 0.256 177.537 177.300 -0.031 0.000 1.238 110 P CA -0.239 62.818 63.100 -0.072 0.000 0.794 110 P CB 1.120 32.754 31.700 -0.111 0.000 0.955 111 T N 1.197 115.742 114.554 -0.016 0.000 2.791 111 T HA -0.059 4.332 4.350 0.067 0.000 0.323 111 T C 1.646 176.365 174.700 0.031 0.000 1.082 111 T CA 0.016 62.119 62.100 0.004 0.000 1.084 111 T CB 0.133 69.005 68.868 0.007 0.000 0.992 111 T HN 0.288 nan 8.240 nan 0.000 0.547 112 Q N 1.299 121.121 119.800 0.036 0.000 2.096 112 Q HA -0.132 4.248 4.340 0.067 0.000 0.204 112 Q C 2.074 178.132 176.000 0.097 0.000 0.982 112 Q CA 1.960 57.800 55.803 0.061 0.000 0.850 112 Q CB -0.543 28.217 28.738 0.036 0.000 0.901 112 Q HN 0.823 nan 8.270 nan 0.000 0.422 113 E N 0.136 120.380 120.200 0.073 0.000 2.110 113 E HA -0.115 4.276 4.350 0.067 0.000 0.193 113 E C 1.935 178.627 176.600 0.154 0.000 0.988 113 E CA 1.571 58.032 56.400 0.102 0.000 0.804 113 E CB -0.733 29.000 29.700 0.054 0.000 0.745 113 E HN 0.369 nan 8.360 nan 0.000 0.458 114 G N 0.264 109.123 108.800 0.097 0.000 2.418 114 G HA2 -0.254 3.746 3.960 0.067 0.000 0.217 114 G HA3 -0.254 3.746 3.960 0.067 0.000 0.217 114 G C 1.666 176.634 174.900 0.113 0.000 1.158 114 G CA 1.056 46.202 45.100 0.076 0.000 0.771 114 G HN 0.275 nan 8.290 nan 0.000 0.545 115 M N -0.873 118.810 119.600 0.139 0.000 2.159 115 M HA -0.034 4.487 4.480 0.067 0.000 0.263 115 M C 2.359 178.896 176.300 0.395 0.000 1.063 115 M CA 1.319 56.762 55.300 0.238 0.000 1.110 115 M CB -0.357 32.401 32.600 0.264 0.000 1.374 115 M HN 0.359 nan 8.290 nan 0.000 0.411 116 Y N 1.182 121.608 120.300 0.211 0.000 2.114 116 Y HA -0.259 4.330 4.550 0.065 0.000 0.284 116 Y C 2.391 178.404 175.900 0.187 0.000 1.143 116 Y CA 1.852 60.071 58.100 0.197 0.000 1.135 116 Y CB -0.419 38.107 38.460 0.109 0.000 0.980 116 Y HN 0.201 nan 8.280 nan 0.000 0.499 117 Q N -1.204 118.693 119.800 0.161 0.000 2.135 117 Q HA -0.299 4.082 4.340 0.067 0.000 0.204 117 Q C 2.074 178.078 176.000 0.008 0.000 0.981 117 Q CA 1.821 57.650 55.803 0.042 0.000 0.856 117 Q CB -0.358 28.438 28.738 0.097 0.000 0.902 117 Q HN 0.670 nan 8.270 nan 0.000 0.425 118 H N -0.412 118.619 119.070 -0.065 0.000 2.253 118 H HA -0.161 4.437 4.556 0.071 0.000 0.296 118 H C 1.431 176.645 175.328 -0.190 0.000 1.074 118 H CA 2.111 58.052 56.048 -0.178 0.000 1.263 118 H CB -0.250 29.327 29.762 -0.308 0.000 1.363 118 H HN 0.164 nan 8.280 nan 0.000 0.489 119 F N 0.009 119.937 119.950 -0.037 0.000 2.325 119 F HA 0.024 4.586 4.527 0.058 0.000 0.299 119 F C 2.781 178.488 175.800 -0.154 0.000 1.090 119 F CA 0.731 58.670 58.000 -0.102 0.000 1.392 119 F CB -0.221 38.796 39.000 0.029 0.000 1.053 119 F HN 0.115 nan 8.300 nan 0.000 0.521 120 R N -0.012 120.428 120.500 -0.099 0.000 2.096 120 R HA -0.203 4.177 4.340 0.067 0.000 0.235 120 R C 2.040 178.284 176.300 -0.092 0.000 1.127 120 R CA 1.752 57.722 56.100 -0.216 0.000 0.968 120 R CB -0.840 29.130 30.300 -0.550 0.000 0.861 120 R HN 0.367 nan 8.270 nan 0.000 0.440 121 H N 0.006 118.983 119.070 -0.155 0.000 2.395 121 H HA 0.064 4.663 4.556 0.072 0.000 0.299 121 H C 1.988 177.251 175.328 -0.110 0.000 1.070 121 H CA 1.946 57.922 56.048 -0.122 0.000 1.356 121 H CB -0.053 29.631 29.762 -0.130 0.000 1.401 121 H HN 0.168 nan 8.280 nan 0.000 0.524 122 I N 0.021 120.512 120.570 -0.132 0.000 2.286 122 I HA -0.112 4.099 4.170 0.067 0.000 0.245 122 I C 2.695 178.752 176.117 -0.098 0.000 1.104 122 I CA 0.842 62.060 61.300 -0.136 0.000 1.397 122 I CB -0.455 37.481 38.000 -0.107 0.000 1.072 122 I HN 0.363 nan 8.210 nan 0.000 0.417 123 A N 0.516 123.308 122.820 -0.046 0.000 1.972 123 A HA -0.204 4.157 4.320 0.067 0.000 0.219 123 A C 2.266 179.813 177.584 -0.062 0.000 1.169 123 A CA 1.617 53.643 52.037 -0.019 0.000 0.635 123 A CB -0.470 18.538 19.000 0.013 0.000 0.810 123 A HN 0.441 nan 8.150 nan 0.000 0.446 124 E N -0.616 119.511 120.200 -0.121 0.000 2.076 124 E HA -0.020 4.370 4.350 0.067 0.000 0.190 124 E C 2.302 178.799 176.600 -0.170 0.000 0.979 124 E CA 0.805 57.123 56.400 -0.136 0.000 0.807 124 E CB -0.191 29.416 29.700 -0.155 0.000 0.761 124 E HN 0.592 nan 8.360 nan 0.000 0.454 125 A N 1.001 123.656 122.820 -0.275 0.000 2.014 125 A HA 0.004 4.364 4.320 0.067 0.000 0.218 125 A C 1.055 178.570 177.584 -0.114 0.000 1.163 125 A CA 0.606 52.500 52.037 -0.238 0.000 0.652 125 A CB 0.345 19.131 19.000 -0.358 0.000 0.808 125 A HN 0.044 nan 8.150 nan 0.000 0.449 126 V N -0.603 119.261 119.914 -0.084 0.000 2.531 126 V HA 0.583 4.743 4.120 0.067 0.000 0.301 126 V C 0.040 176.122 176.094 -0.020 0.000 1.034 126 V CA -0.573 61.705 62.300 -0.037 0.000 0.865 126 V CB 1.346 33.160 31.823 -0.016 0.000 0.995 126 V HN 0.360 nan 8.190 nan 0.000 0.424 127 A N 6.473 129.287 122.820 -0.011 0.000 2.922 127 A HA 0.752 5.113 4.320 0.067 0.000 0.298 127 A C -0.348 177.241 177.584 0.008 0.000 1.588 127 A CA 0.116 52.151 52.037 -0.003 0.000 1.288 127 A CB -0.552 18.446 19.000 -0.003 0.000 1.130 127 A HN 0.840 nan 8.150 nan 0.000 0.557 128 I N 1.583 122.162 120.570 0.014 0.000 2.800 128 I HA 0.319 4.529 4.170 0.067 0.000 0.294 128 I C -2.923 173.212 176.117 0.030 0.000 1.538 128 I CA -2.220 59.093 61.300 0.022 0.000 1.010 128 I CB 2.725 40.740 38.000 0.026 0.000 1.381 128 I HN 0.212 nan 8.210 nan 0.000 0.462 129 P HA 0.084 nan 4.420 nan 0.000 0.265 129 P C -1.606 175.724 177.300 0.050 0.000 1.193 129 P CA 0.050 63.171 63.100 0.036 0.000 0.765 129 P CB 0.340 32.057 31.700 0.027 0.000 0.823 130 Q N 2.798 122.634 119.800 0.060 0.000 2.330 130 Q HA 0.515 4.895 4.340 0.067 0.000 0.269 130 Q C -0.500 175.541 176.000 0.067 0.000 1.022 130 Q CA -0.538 55.317 55.803 0.087 0.000 0.796 130 Q CB 2.153 30.962 28.738 0.119 0.000 1.271 130 Q HN 0.433 nan 8.270 nan 0.000 0.450 131 I N 3.033 123.648 120.570 0.075 0.000 2.441 131 I HA 0.353 4.563 4.170 0.067 0.000 0.295 131 I C 0.031 176.185 176.117 0.061 0.000 0.994 131 I CA -0.767 60.559 61.300 0.043 0.000 1.144 131 I CB 1.406 39.457 38.000 0.084 0.000 1.314 131 I HN 0.348 nan 8.210 nan 0.000 0.445 132 L N 5.181 126.399 121.223 -0.008 0.000 2.479 132 L HA 0.369 4.750 4.340 0.067 0.000 0.249 132 L C -0.966 175.994 176.870 0.149 0.000 1.178 132 L CA -0.596 54.195 54.840 -0.081 0.000 0.811 132 L CB 0.460 42.388 42.059 -0.219 0.000 1.187 132 L HN 0.453 nan 8.230 nan 0.000 0.480 133 Y N 1.581 121.886 120.300 0.010 0.000 2.313 133 Y HA 0.333 4.921 4.550 0.063 0.000 0.320 133 Y C -1.364 174.596 175.900 0.101 0.000 1.171 133 Y CA -1.887 56.263 58.100 0.084 0.000 1.093 133 Y CB 1.260 39.798 38.460 0.130 0.000 1.224 133 Y HN 0.604 nan 8.280 nan 0.000 0.421 134 N N 4.279 123.143 118.700 0.273 0.000 2.417 134 N HA 0.588 5.369 4.740 0.067 0.000 0.274 134 N C -2.050 173.498 175.510 0.064 0.000 0.987 134 N CA -0.295 52.812 53.050 0.096 0.000 0.912 134 N CB 1.711 40.256 38.487 0.096 0.000 1.177 134 N HN 0.429 nan 8.380 nan 0.000 0.490 135 V N 6.731 126.609 119.914 -0.060 0.000 2.881 135 V HA 0.374 4.534 4.120 0.067 0.000 0.254 135 V C -2.133 173.942 176.094 -0.031 0.000 0.880 135 V CA -1.335 60.947 62.300 -0.031 0.000 0.926 135 V CB 1.530 33.319 31.823 -0.057 0.000 1.033 135 V HN 0.642 nan 8.190 nan 0.000 0.501 136 P HA -0.074 nan 4.420 nan 0.000 0.217 136 P C 1.650 178.956 177.300 0.010 0.000 1.148 136 P CA 1.816 64.920 63.100 0.008 0.000 0.828 136 P CB 0.174 31.881 31.700 0.011 0.000 0.783 137 G N -0.948 107.856 108.800 0.008 0.000 2.537 137 G HA2 -0.237 3.764 3.960 0.067 0.000 0.220 137 G HA3 -0.237 3.764 3.960 0.067 0.000 0.220 137 G C 1.551 176.462 174.900 0.018 0.000 1.111 137 G CA 0.641 45.748 45.100 0.011 0.000 0.748 137 G HN 0.306 nan 8.290 nan 0.000 0.564 138 R N -1.301 119.206 120.500 0.012 0.000 2.302 138 R HA 0.055 4.435 4.340 0.067 0.000 0.187 138 R C 2.612 178.933 176.300 0.034 0.000 0.904 138 R CA 0.977 57.085 56.100 0.013 0.000 1.105 138 R CB -0.184 30.108 30.300 -0.013 0.000 1.239 138 R HN 0.346 nan 8.270 nan 0.000 0.620 139 T N -1.296 113.281 114.554 0.039 0.000 3.148 139 T HA 0.050 4.441 4.350 0.067 0.000 0.253 139 T C 0.741 175.493 174.700 0.086 0.000 1.134 139 T CA 0.477 62.640 62.100 0.104 0.000 1.051 139 T CB 0.043 68.963 68.868 0.086 0.000 0.959 139 T HN 0.057 nan 8.240 nan 0.000 0.525 140 S N 0.240 115.972 115.700 0.054 0.000 3.533 140 S HA -0.175 4.335 4.470 0.067 0.000 0.347 140 S C 0.543 175.152 174.600 0.014 0.000 1.101 140 S CA 0.647 58.867 58.200 0.034 0.000 1.009 140 S CB -2.661 60.563 63.200 0.039 0.000 0.916 140 S HN 1.337 nan 8.310 nan 0.000 0.496 141 C N -1.009 118.301 119.300 0.017 0.000 3.306 141 C HA 0.852 5.353 4.460 0.067 0.000 0.335 141 C C -1.797 173.203 174.990 0.017 0.000 1.382 141 C CA -0.724 58.299 59.018 0.009 0.000 1.254 141 C CB 1.844 29.585 27.740 0.001 0.000 1.555 141 C HN 0.439 nan 8.230 nan 0.000 0.463 142 D N 1.332 121.744 120.400 0.020 0.000 2.970 142 D HA 0.397 5.077 4.640 0.067 0.000 0.230 142 D C -0.959 175.362 176.300 0.036 0.000 1.276 142 D CA -0.155 53.861 54.000 0.027 0.000 0.910 142 D CB 1.729 42.541 40.800 0.019 0.000 1.590 142 D HN 0.957 nan 8.370 nan 0.000 0.551 143 M N 5.526 125.155 119.600 0.050 0.000 2.135 143 M HA 0.338 4.858 4.480 0.067 0.000 0.345 143 M C -0.873 175.452 176.300 0.041 0.000 1.340 143 M CA -0.456 54.879 55.300 0.059 0.000 1.162 143 M CB 0.233 32.880 32.600 0.080 0.000 1.570 143 M HN 0.368 nan 8.290 nan 0.000 0.454 144 L N 7.391 128.632 121.223 0.031 0.000 2.467 144 L HA 0.129 4.510 4.340 0.067 0.000 0.270 144 L C -1.571 175.304 176.870 0.009 0.000 1.205 144 L CA -1.480 53.370 54.840 0.017 0.000 0.828 144 L CB -0.070 41.994 42.059 0.009 0.000 1.101 144 L HN 0.546 nan 8.230 nan 0.000 0.479 145 P HA -0.195 nan 4.420 nan 0.000 0.216 145 P C 0.983 178.264 177.300 -0.031 0.000 1.150 145 P CA 1.256 64.349 63.100 -0.012 0.000 0.843 145 P CB 0.232 31.925 31.700 -0.011 0.000 0.787 146 E N -1.163 119.020 120.200 -0.028 0.000 2.085 146 E HA -0.144 4.246 4.350 0.067 0.000 0.194 146 E C 1.862 178.434 176.600 -0.046 0.000 0.994 146 E CA 1.807 58.182 56.400 -0.042 0.000 0.801 146 E CB -1.287 28.390 29.700 -0.037 0.000 0.743 146 E HN 0.262 nan 8.360 nan 0.000 0.453 147 T N 0.124 114.669 114.554 -0.016 0.000 2.995 147 T HA -0.046 4.345 4.350 0.067 0.000 0.269 147 T C 1.936 176.649 174.700 0.022 0.000 1.091 147 T CA 0.678 62.789 62.100 0.018 0.000 1.128 147 T CB -0.042 68.867 68.868 0.067 0.000 0.891 147 T HN -0.031 nan 8.240 nan 0.000 0.492 148 V N 1.493 121.392 119.914 -0.026 0.000 2.323 148 V HA -0.133 4.028 4.120 0.067 0.000 0.244 148 V C 2.558 178.529 176.094 -0.205 0.000 1.041 148 V CA 1.623 63.873 62.300 -0.082 0.000 1.025 148 V CB -0.520 31.270 31.823 -0.055 0.000 0.656 148 V HN 0.515 nan 8.190 nan 0.000 0.451 149 E N 0.278 120.373 120.200 -0.175 0.000 2.118 149 E HA -0.271 4.120 4.350 0.067 0.000 0.195 149 E C 2.427 178.933 176.600 -0.155 0.000 0.992 149 E CA 1.499 57.776 56.400 -0.204 0.000 0.804 149 E CB -0.012 29.607 29.700 -0.135 0.000 0.741 149 E HN 0.537 nan 8.360 nan 0.000 0.458 150 R N -0.061 120.388 120.500 -0.086 0.000 2.062 150 R HA -0.076 4.305 4.340 0.067 0.000 0.231 150 R C 2.582 178.972 176.300 0.151 0.000 1.136 150 R CA 1.336 57.417 56.100 -0.030 0.000 0.948 150 R CB -0.312 29.876 30.300 -0.186 0.000 0.845 150 R HN 0.230 nan 8.270 nan 0.000 0.430 151 L N 1.082 122.415 121.223 0.183 0.000 2.362 151 L HA -0.118 4.263 4.340 0.067 0.000 0.219 151 L C 2.396 179.259 176.870 -0.011 0.000 1.134 151 L CA 1.002 55.932 54.840 0.150 0.000 0.807 151 L CB -0.380 41.743 42.059 0.106 0.000 0.927 151 L HN 0.303 nan 8.230 nan 0.000 0.447 152 S N -0.711 114.843 115.700 -0.243 0.000 2.453 152 S HA -0.131 4.379 4.470 0.067 0.000 0.231 152 S C 1.757 176.279 174.600 -0.130 0.000 1.005 152 S CA 0.555 58.470 58.200 -0.476 0.000 0.949 152 S CB -0.198 62.393 63.200 -1.015 0.000 0.774 152 S HN 0.417 nan 8.310 nan 0.000 0.510 153 K N 1.123 121.491 120.400 -0.054 0.000 2.459 153 K HA 0.204 4.564 4.320 0.067 0.000 0.193 153 K C -0.240 176.389 176.600 0.048 0.000 1.030 153 K CA 0.011 56.300 56.287 0.003 0.000 1.026 153 K CB 0.065 32.569 32.500 0.007 0.000 0.809 153 K HN 0.273 nan 8.250 nan 0.000 0.504 154 V N 2.708 122.663 119.914 0.067 0.000 2.555 154 V HA 0.010 4.171 4.120 0.067 0.000 0.286 154 V C -1.434 174.702 176.094 0.069 0.000 1.044 154 V CA -1.141 61.200 62.300 0.069 0.000 1.026 154 V CB 0.941 32.800 31.823 0.060 0.000 0.981 154 V HN 0.017 nan 8.190 nan 0.000 0.480 155 P HA -0.162 nan 4.420 nan 0.000 0.217 155 P C 0.656 177.989 177.300 0.055 0.000 1.162 155 P CA 1.610 64.739 63.100 0.048 0.000 0.901 155 P CB 0.028 31.747 31.700 0.031 0.000 0.793 156 N N -1.318 117.414 118.700 0.052 0.000 2.467 156 N HA 0.076 4.857 4.740 0.067 0.000 0.278 156 N C -0.569 174.984 175.510 0.071 0.000 1.306 156 N CA -0.030 53.051 53.050 0.053 0.000 0.905 156 N CB 0.050 38.557 38.487 0.035 0.000 1.236 156 N HN 0.109 nan 8.380 nan 0.000 0.509 157 I N 2.257 122.892 120.570 0.108 0.000 2.313 157 I HA 0.143 4.353 4.170 0.067 0.000 0.286 157 I C 1.315 177.539 176.117 0.178 0.000 1.091 157 I CA -0.542 60.849 61.300 0.152 0.000 1.216 157 I CB 0.737 38.858 38.000 0.202 0.000 1.434 157 I HN 0.062 nan 8.210 nan 0.000 0.487 158 I N 2.408 122.992 120.570 0.024 0.000 3.251 158 I HA 0.461 4.672 4.170 0.067 0.000 0.277 158 I C 0.815 176.620 176.117 -0.520 0.000 1.268 158 I CA 0.441 61.680 61.300 -0.102 0.000 1.449 158 I CB -0.085 37.888 38.000 -0.044 0.000 1.083 158 I HN 0.466 nan 8.210 nan 0.000 0.464 159 G N 0.232 108.551 108.800 -0.802 0.000 2.340 159 G HA2 0.526 4.526 3.960 0.067 0.000 0.299 159 G HA3 0.526 4.526 3.960 0.067 0.000 0.299 159 G C -2.019 172.399 174.900 -0.804 0.000 1.291 159 G CA -0.329 43.894 45.100 -1.461 0.000 0.841 159 G HN 0.244 nan 8.290 nan 0.000 0.500 160 I N -0.214 120.007 120.570 -0.581 0.000 2.656 160 I HA 0.614 4.824 4.170 0.067 0.000 0.292 160 I C -0.765 175.336 176.117 -0.027 0.000 1.144 160 I CA -1.016 60.218 61.300 -0.110 0.000 1.038 160 I CB 2.155 40.226 38.000 0.118 0.000 1.244 160 I HN 0.492 nan 8.210 nan 0.000 0.420 161 K N 6.481 126.940 120.400 0.098 0.000 2.231 161 K HA 0.213 4.573 4.320 0.067 0.000 0.275 161 K C -0.547 176.157 176.600 0.173 0.000 1.105 161 K CA -0.375 55.978 56.287 0.111 0.000 0.931 161 K CB 0.561 33.009 32.500 -0.086 0.000 1.296 161 K HN 0.418 nan 8.250 nan 0.000 0.446 162 E N 3.265 123.536 120.200 0.119 0.000 2.105 162 E HA 0.154 4.544 4.350 0.067 0.000 0.285 162 E C -0.399 176.274 176.600 0.120 0.000 1.055 162 E CA -0.045 56.426 56.400 0.118 0.000 0.843 162 E CB 1.501 31.243 29.700 0.070 0.000 1.067 162 E HN 0.719 nan 8.360 nan 0.000 0.398 163 A N 3.035 125.952 122.820 0.161 0.000 2.470 163 A HA 0.022 4.382 4.320 0.067 0.000 0.251 163 A C 1.579 179.204 177.584 0.069 0.000 1.245 163 A CA 0.432 52.555 52.037 0.143 0.000 0.932 163 A CB -0.107 19.071 19.000 0.297 0.000 1.037 163 A HN 0.577 nan 8.150 nan 0.000 0.522 164 T N -3.613 110.972 114.554 0.051 0.000 2.915 164 T HA 0.208 4.598 4.350 0.067 0.000 0.269 164 T C 1.733 176.430 174.700 -0.006 0.000 1.071 164 T CA 1.441 63.552 62.100 0.019 0.000 1.132 164 T CB -0.399 68.481 68.868 0.020 0.000 0.878 164 T HN 1.621 nan 8.240 nan 0.000 0.479 165 G N 1.179 109.974 108.800 -0.008 0.000 2.179 165 G HA2 -0.244 3.756 3.960 0.067 0.000 0.260 165 G HA3 -0.244 3.756 3.960 0.067 0.000 0.260 165 G C -0.175 174.715 174.900 -0.018 0.000 0.977 165 G CA 0.198 45.281 45.100 -0.029 0.000 0.641 165 G HN 0.723 nan 8.290 nan 0.000 0.533 166 D N 0.537 120.933 120.400 -0.006 0.000 2.347 166 D HA 0.407 5.088 4.640 0.067 0.000 0.235 166 D C 1.756 178.057 176.300 0.001 0.000 1.149 166 D CA -0.461 53.537 54.000 -0.003 0.000 0.850 166 D CB 0.596 41.397 40.800 0.001 0.000 1.061 166 D HN 0.207 nan 8.370 nan 0.000 0.487 167 L N 3.062 124.284 121.223 -0.001 0.000 2.156 167 L HA -0.103 4.277 4.340 0.067 0.000 0.208 167 L C 2.578 179.450 176.870 0.003 0.000 1.095 167 L CA 0.531 55.371 54.840 0.001 0.000 0.770 167 L CB -0.183 41.876 42.059 -0.001 0.000 0.914 167 L HN 0.502 nan 8.230 nan 0.000 0.439 168 Q N -0.145 119.657 119.800 0.002 0.000 2.124 168 Q HA -0.205 4.175 4.340 0.067 0.000 0.202 168 Q C 2.384 178.386 176.000 0.004 0.000 0.977 168 Q CA 1.212 57.017 55.803 0.002 0.000 0.850 168 Q CB 0.152 28.890 28.738 0.001 0.000 0.901 168 Q HN 0.319 nan 8.270 nan 0.000 0.429 169 R N -0.133 120.370 120.500 0.006 0.000 2.070 169 R HA -0.090 4.291 4.340 0.067 0.000 0.232 169 R C 2.137 178.445 176.300 0.013 0.000 1.138 169 R CA 1.344 57.450 56.100 0.010 0.000 0.936 169 R CB -0.899 29.410 30.300 0.014 0.000 0.839 169 R HN 0.300 nan 8.270 nan 0.000 0.429 170 A N 1.551 124.379 122.820 0.014 0.000 1.917 170 A HA -0.251 4.109 4.320 0.067 0.000 0.219 170 A C 2.206 179.797 177.584 0.013 0.000 1.182 170 A CA 2.068 54.114 52.037 0.016 0.000 0.633 170 A CB -0.512 18.496 19.000 0.013 0.000 0.819 170 A HN 0.384 nan 8.150 nan 0.000 0.448 171 K N -0.206 120.199 120.400 0.008 0.000 2.032 171 K HA -0.218 4.142 4.320 0.067 0.000 0.209 171 K C 1.912 178.514 176.600 0.004 0.000 1.048 171 K CA 1.777 58.067 56.287 0.006 0.000 0.927 171 K CB -0.264 32.238 32.500 0.003 0.000 0.712 171 K HN 0.628 nan 8.250 nan 0.000 0.441 172 E N 0.062 120.264 120.200 0.003 0.000 2.085 172 E HA -0.180 4.211 4.350 0.067 0.000 0.194 172 E C 1.987 178.585 176.600 -0.003 0.000 0.994 172 E CA 1.635 58.035 56.400 -0.001 0.000 0.801 172 E CB 0.051 29.750 29.700 -0.002 0.000 0.743 172 E HN 0.184 nan 8.360 nan 0.000 0.453 173 V N 1.155 121.073 119.914 0.007 0.000 2.488 173 V HA -0.185 3.976 4.120 0.067 0.000 0.246 173 V C 2.197 178.303 176.094 0.020 0.000 1.046 173 V CA 1.126 63.433 62.300 0.011 0.000 1.053 173 V CB -0.319 31.528 31.823 0.040 0.000 0.679 173 V HN 0.232 nan 8.190 nan 0.000 0.458 174 I N 0.112 120.697 120.570 0.025 0.000 2.202 174 I HA -0.185 4.026 4.170 0.067 0.000 0.242 174 I C 2.674 178.798 176.117 0.013 0.000 1.091 174 I CA 1.570 62.887 61.300 0.027 0.000 1.368 174 I CB -0.440 37.569 38.000 0.016 0.000 1.058 174 I HN 0.319 nan 8.210 nan 0.000 0.410 175 E N 1.714 121.916 120.200 0.003 0.000 2.265 175 E HA -0.200 4.190 4.350 0.067 0.000 0.196 175 E C 2.029 178.621 176.600 -0.013 0.000 0.996 175 E CA 1.228 57.626 56.400 -0.004 0.000 0.832 175 E CB 0.123 29.820 29.700 -0.005 0.000 0.756 175 E HN 0.494 nan 8.360 nan 0.000 0.491 176 R N -0.088 120.399 120.500 -0.022 0.000 2.254 176 R HA 0.102 4.482 4.340 0.067 0.000 0.193 176 R C 0.962 177.223 176.300 -0.064 0.000 0.929 176 R CA 0.391 56.465 56.100 -0.043 0.000 1.038 176 R CB 0.758 31.025 30.300 -0.056 0.000 1.009 176 R HN 0.013 nan 8.270 nan 0.000 0.512 177 V N -1.518 118.362 119.914 -0.057 0.000 2.713 177 V HA 0.690 4.850 4.120 0.067 0.000 0.307 177 V C 0.581 176.668 176.094 -0.011 0.000 1.052 177 V CA -1.068 61.182 62.300 -0.082 0.000 0.967 177 V CB 1.356 33.102 31.823 -0.127 0.000 1.019 177 V HN 0.118 nan 8.190 nan 0.000 0.459 178 G N 1.558 110.354 108.800 -0.006 0.000 2.630 178 G HA2 0.129 4.130 3.960 0.067 0.000 0.236 178 G HA3 0.129 4.130 3.960 0.067 0.000 0.236 178 G C 0.415 175.353 174.900 0.064 0.000 1.248 178 G CA -0.336 44.781 45.100 0.028 0.000 0.844 178 G HN 0.960 nan 8.290 nan 0.000 0.588 179 K N -0.007 120.417 120.400 0.040 0.000 2.585 179 K HA -0.066 4.294 4.320 0.067 0.000 0.194 179 K C 0.865 177.490 176.600 0.041 0.000 1.037 179 K CA 1.296 57.605 56.287 0.036 0.000 0.964 179 K CB 0.150 32.663 32.500 0.021 0.000 0.787 179 K HN 0.659 nan 8.250 nan 0.000 0.488 180 D N -1.078 119.361 120.400 0.065 0.000 2.379 180 D HA -0.021 4.659 4.640 0.067 0.000 0.208 180 D C -0.103 176.251 176.300 0.089 0.000 1.065 180 D CA -0.235 53.802 54.000 0.062 0.000 0.848 180 D CB 0.037 40.874 40.800 0.062 0.000 0.949 180 D HN -0.026 nan 8.370 nan 0.000 0.509 181 F N 1.842 121.760 119.950 -0.053 0.000 2.410 181 F HA 0.408 4.944 4.527 0.015 0.000 0.349 181 F C -0.661 175.056 175.800 -0.137 0.000 1.117 181 F CA -1.065 56.886 58.000 -0.082 0.000 1.104 181 F CB 0.657 39.615 39.000 -0.069 0.000 1.122 181 F HN -0.233 nan 8.300 nan 0.000 0.483 182 L N 6.743 127.594 121.223 -0.620 0.000 2.309 182 L HA 0.577 4.957 4.340 0.067 0.000 0.282 182 L C -0.807 175.540 176.870 -0.872 0.000 1.036 182 L CA -1.223 53.256 54.840 -0.600 0.000 0.806 182 L CB 1.543 43.257 42.059 -0.576 0.000 1.220 182 L HN 0.240 nan 8.230 nan 0.000 0.429 183 V N 2.696 122.289 119.914 -0.534 0.000 2.394 183 V HA 0.377 4.537 4.120 0.067 0.000 0.282 183 V C -0.690 175.195 176.094 -0.350 0.000 1.031 183 V CA -0.492 61.571 62.300 -0.396 0.000 0.881 183 V CB 1.007 32.763 31.823 -0.113 0.000 0.982 183 V HN 0.386 nan 8.190 nan 0.000 0.451 184 Y N 1.687 121.945 120.300 -0.070 0.000 2.509 184 Y HA 0.578 5.169 4.550 0.067 0.000 0.341 184 Y C 0.632 176.503 175.900 -0.048 0.000 1.038 184 Y CA -1.063 56.996 58.100 -0.069 0.000 1.089 184 Y CB 1.877 40.277 38.460 -0.099 0.000 1.241 184 Y HN 0.571 nan 8.280 nan 0.000 0.468 185 S N -0.055 115.720 115.700 0.126 0.000 2.601 185 S HA 0.546 5.057 4.470 0.067 0.000 0.271 185 S C 0.814 175.435 174.600 0.034 0.000 1.305 185 S CA 0.142 58.375 58.200 0.055 0.000 1.022 185 S CB 0.509 63.722 63.200 0.021 0.000 0.940 185 S HN 0.967 nan 8.310 nan 0.000 0.525 186 G N 1.805 110.623 108.800 0.031 0.000 3.441 186 G HA2 0.218 4.218 3.960 0.067 0.000 0.263 186 G HA3 0.218 4.218 3.960 0.067 0.000 0.263 186 G C -0.579 174.332 174.900 0.019 0.000 1.014 186 G CA -0.271 44.849 45.100 0.035 0.000 0.833 186 G HN 0.684 nan 8.290 nan 0.000 0.514 187 D N -0.112 120.274 120.400 -0.025 0.000 2.462 187 D HA 0.271 4.952 4.640 0.067 0.000 0.245 187 D C 0.704 176.929 176.300 -0.126 0.000 1.122 187 D CA -0.521 53.424 54.000 -0.092 0.000 0.864 187 D CB 1.200 41.945 40.800 -0.093 0.000 1.098 187 D HN -0.147 nan 8.370 nan 0.000 0.541 188 D N 2.801 123.108 120.400 -0.155 0.000 2.123 188 D HA -0.202 4.479 4.640 0.067 0.000 0.196 188 D C 1.828 177.783 176.300 -0.575 0.000 0.992 188 D CA 1.170 54.984 54.000 -0.311 0.000 0.833 188 D CB 0.160 40.813 40.800 -0.246 0.000 0.954 188 D HN 0.556 nan 8.370 nan 0.000 0.455 189 A N 0.768 123.330 122.820 -0.430 0.000 1.908 189 A HA -0.181 4.180 4.320 0.067 0.000 0.218 189 A C 2.285 179.785 177.584 -0.140 0.000 1.181 189 A CA 2.674 54.549 52.037 -0.270 0.000 0.627 189 A CB -0.721 18.215 19.000 -0.107 0.000 0.818 189 A HN 0.386 nan 8.150 nan 0.000 0.445 190 T N -3.938 110.548 114.554 -0.114 0.000 3.069 190 T HA 0.542 4.932 4.350 0.067 0.000 0.252 190 T C 1.572 176.246 174.700 -0.043 0.000 1.053 190 T CA 0.947 63.013 62.100 -0.057 0.000 0.964 190 T CB 0.132 68.975 68.868 -0.042 0.000 1.005 190 T HN 0.540 nan 8.240 nan 0.000 0.532 191 A N 1.616 124.397 122.820 -0.064 0.000 1.903 191 A HA -0.059 4.301 4.320 0.067 0.000 0.219 191 A C 2.481 180.063 177.584 -0.003 0.000 1.191 191 A CA 1.899 53.918 52.037 -0.030 0.000 0.638 191 A CB -1.393 17.583 19.000 -0.040 0.000 0.823 191 A HN 0.573 nan 8.150 nan 0.000 0.451 192 V N -0.236 119.681 119.914 0.004 0.000 2.324 192 V HA -0.287 3.873 4.120 0.067 0.000 0.250 192 V C 2.353 178.455 176.094 0.014 0.000 1.060 192 V CA 3.176 65.487 62.300 0.019 0.000 1.042 192 V CB -0.518 31.323 31.823 0.031 0.000 0.650 192 V HN 0.685 nan 8.190 nan 0.000 0.450 193 E N -0.088 120.117 120.200 0.008 0.000 2.072 193 E HA -0.178 4.212 4.350 0.067 0.000 0.191 193 E C 2.026 178.630 176.600 0.007 0.000 0.985 193 E CA 1.843 58.248 56.400 0.007 0.000 0.801 193 E CB -0.495 29.207 29.700 0.003 0.000 0.750 193 E HN 0.698 nan 8.360 nan 0.000 0.452 194 L N -0.368 120.858 121.223 0.006 0.000 2.046 194 L HA -0.177 4.203 4.340 0.067 0.000 0.208 194 L C 2.195 179.072 176.870 0.012 0.000 1.077 194 L CA 1.416 56.261 54.840 0.009 0.000 0.747 194 L CB -0.143 41.923 42.059 0.011 0.000 0.896 194 L HN 0.241 nan 8.230 nan 0.000 0.432 195 M N -0.820 118.790 119.600 0.017 0.000 2.099 195 M HA -0.225 4.296 4.480 0.067 0.000 0.262 195 M C 2.256 178.565 176.300 0.015 0.000 1.067 195 M CA 1.708 57.020 55.300 0.020 0.000 1.124 195 M CB -0.445 32.170 32.600 0.026 0.000 1.353 195 M HN 0.289 nan 8.290 nan 0.000 0.410 196 L N 0.295 121.526 121.223 0.013 0.000 2.043 196 L HA -0.255 4.125 4.340 0.067 0.000 0.212 196 L C 2.337 179.212 176.870 0.009 0.000 1.075 196 L CA 1.309 56.156 54.840 0.011 0.000 0.752 196 L CB -0.689 41.376 42.059 0.011 0.000 0.891 196 L HN 0.354 nan 8.230 nan 0.000 0.432 197 L N -0.794 120.434 121.223 0.008 0.000 2.265 197 L HA -0.124 4.257 4.340 0.067 0.000 0.215 197 L C 1.490 178.364 176.870 0.006 0.000 1.117 197 L CA 1.095 55.939 54.840 0.006 0.000 0.782 197 L CB -0.456 41.606 42.059 0.006 0.000 0.914 197 L HN 0.580 nan 8.230 nan 0.000 0.441 198 G N -1.487 107.316 108.800 0.006 0.000 2.321 198 G HA2 -0.114 3.887 3.960 0.067 0.000 0.174 198 G HA3 -0.114 3.887 3.960 0.067 0.000 0.174 198 G C 0.431 175.330 174.900 -0.002 0.000 1.008 198 G CA -0.452 44.650 45.100 0.003 0.000 0.739 198 G HN 0.438 nan 8.290 nan 0.000 0.502 199 G N -0.213 108.587 108.800 0.000 0.000 2.634 199 G HA2 0.481 4.482 3.960 0.067 0.000 0.255 199 G HA3 0.481 4.482 3.960 0.067 0.000 0.255 199 G C 0.386 175.294 174.900 0.013 0.000 1.205 199 G CA -0.180 44.916 45.100 -0.006 0.000 0.884 199 G HN 0.120 nan 8.290 nan 0.000 0.549 200 K N 0.361 120.780 120.400 0.032 0.000 2.792 200 K HA 0.382 4.742 4.320 0.067 0.000 0.207 200 K C 0.391 177.135 176.600 0.240 0.000 1.103 200 K CA 0.257 56.605 56.287 0.101 0.000 1.048 200 K CB 0.866 33.403 32.500 0.062 0.000 0.777 200 K HN 0.991 nan 8.250 nan 0.000 0.468 201 G N 1.184 110.107 108.800 0.205 0.000 2.353 201 G HA2 -0.052 3.948 3.960 0.067 0.000 0.308 201 G HA3 -0.052 3.948 3.960 0.067 0.000 0.308 201 G C -2.008 172.944 174.900 0.088 0.000 1.418 201 G CA -1.007 44.172 45.100 0.132 0.000 0.966 201 G HN 0.075 nan 8.290 nan 0.000 0.638 202 N N -0.640 118.050 118.700 -0.017 0.000 2.399 202 N HA 0.588 5.369 4.740 0.067 0.000 0.284 202 N C -0.639 174.813 175.510 -0.097 0.000 1.025 202 N CA -0.802 52.231 53.050 -0.029 0.000 0.885 202 N CB 1.377 39.857 38.487 -0.011 0.000 1.339 202 N HN 0.431 nan 8.380 nan 0.000 0.487 203 I N 2.054 122.555 120.570 -0.115 0.000 2.268 203 I HA 0.107 4.318 4.170 0.067 0.000 0.298 203 I C 0.768 176.839 176.117 -0.076 0.000 1.185 203 I CA 0.186 61.394 61.300 -0.154 0.000 1.548 203 I CB -0.484 37.390 38.000 -0.209 0.000 1.492 203 I HN 0.416 nan 8.210 nan 0.000 0.711 204 S N 3.013 118.683 115.700 -0.049 0.000 2.592 204 S HA 0.285 4.796 4.470 0.067 0.000 0.271 204 S C 1.218 175.839 174.600 0.036 0.000 1.326 204 S CA -0.548 57.659 58.200 0.012 0.000 1.024 204 S CB 1.096 64.314 63.200 0.031 0.000 0.921 204 S HN 0.318 nan 8.310 nan 0.000 0.527 205 V N 3.877 123.850 119.914 0.098 0.000 2.922 205 V HA 0.001 4.161 4.120 0.067 0.000 0.242 205 V C 2.407 178.562 176.094 0.101 0.000 1.094 205 V CA 1.424 63.777 62.300 0.087 0.000 1.106 205 V CB -0.717 31.168 31.823 0.104 0.000 0.799 205 V HN 0.954 nan 8.190 nan 0.000 0.474 206 T N 1.139 115.793 114.554 0.166 0.000 2.746 206 T HA -0.174 4.217 4.350 0.067 0.000 0.267 206 T C 2.048 176.836 174.700 0.147 0.000 1.039 206 T CA 1.645 63.859 62.100 0.189 0.000 1.142 206 T CB -0.422 68.644 68.868 0.330 0.000 0.866 206 T HN 0.518 nan 8.240 nan 0.000 0.444 207 A N 2.128 125.027 122.820 0.132 0.000 2.148 207 A HA -0.209 4.151 4.320 0.067 0.000 0.222 207 A C 2.202 179.922 177.584 0.225 0.000 1.161 207 A CA 1.342 53.455 52.037 0.127 0.000 0.662 207 A CB -0.648 18.392 19.000 0.067 0.000 0.799 207 A HN 0.433 nan 8.150 nan 0.000 0.466 208 N N -0.190 118.638 118.700 0.213 0.000 2.166 208 N HA -0.131 4.649 4.740 0.067 0.000 0.186 208 N C 1.669 177.366 175.510 0.311 0.000 1.019 208 N CA 2.102 55.336 53.050 0.306 0.000 0.856 208 N CB -0.029 38.553 38.487 0.159 0.000 0.993 208 N HN 0.602 nan 8.380 nan 0.000 0.426 209 V N -3.496 116.545 119.914 0.211 0.000 3.661 209 V HA 0.556 4.716 4.120 0.067 0.000 0.271 209 V C 0.692 176.903 176.094 0.194 0.000 1.315 209 V CA 0.327 62.741 62.300 0.190 0.000 1.072 209 V CB 0.412 32.296 31.823 0.102 0.000 0.830 209 V HN 0.099 nan 8.190 nan 0.000 0.443 210 A N 1.452 124.359 122.820 0.145 0.000 3.355 210 A HA 0.670 5.030 4.320 0.067 0.000 0.290 210 A C -1.332 176.271 177.584 0.032 0.000 0.973 210 A CA -0.836 51.252 52.037 0.085 0.000 0.933 210 A CB 0.302 19.334 19.000 0.054 0.000 1.138 210 A HN 0.328 nan 8.150 nan 0.000 0.490 211 P HA -0.235 nan 4.420 nan 0.000 0.213 211 P C 1.620 178.859 177.300 -0.101 0.000 1.170 211 P CA 0.991 64.028 63.100 -0.105 0.000 0.893 211 P CB 0.138 31.602 31.700 -0.395 0.000 0.784 212 R N 0.274 120.686 120.500 -0.147 0.000 2.113 212 R HA -0.178 4.203 4.340 0.067 0.000 0.244 212 R C 2.328 178.604 176.300 -0.041 0.000 1.142 212 R CA 2.213 58.258 56.100 -0.092 0.000 0.953 212 R CB -0.957 29.294 30.300 -0.081 0.000 0.860 212 R HN 0.086 nan 8.270 nan 0.000 0.438 213 A N 0.519 123.325 122.820 -0.022 0.000 1.930 213 A HA -0.146 4.215 4.320 0.067 0.000 0.217 213 A C 2.146 179.737 177.584 0.012 0.000 1.175 213 A CA 1.294 53.330 52.037 -0.001 0.000 0.627 213 A CB -0.320 18.683 19.000 0.005 0.000 0.815 213 A HN 0.276 nan 8.150 nan 0.000 0.443 214 M N 0.774 120.386 119.600 0.019 0.000 2.117 214 M HA -0.123 4.397 4.480 0.067 0.000 0.262 214 M C 2.473 178.783 176.300 0.016 0.000 1.065 214 M CA 2.116 57.437 55.300 0.036 0.000 1.114 214 M CB -1.507 31.122 32.600 0.049 0.000 1.361 214 M HN 0.654 nan 8.290 nan 0.000 0.408 215 S N -0.644 115.054 115.700 -0.004 0.000 2.428 215 S HA -0.102 4.408 4.470 0.067 0.000 0.230 215 S C 1.524 176.121 174.600 -0.006 0.000 1.014 215 S CA 0.978 59.171 58.200 -0.012 0.000 0.957 215 S CB -0.351 62.834 63.200 -0.026 0.000 0.784 215 S HN 0.323 nan 8.310 nan 0.000 0.499 216 D N 1.958 122.356 120.400 -0.004 0.000 2.097 216 D HA -0.039 4.642 4.640 0.067 0.000 0.195 216 D C 1.917 178.223 176.300 0.009 0.000 0.989 216 D CA 1.112 55.112 54.000 -0.000 0.000 0.827 216 D CB -0.526 40.274 40.800 -0.000 0.000 0.966 216 D HN 0.419 nan 8.370 nan 0.000 0.456 217 L N 0.201 121.435 121.223 0.018 0.000 2.042 217 L HA -0.199 4.182 4.340 0.067 0.000 0.210 217 L C 2.110 178.995 176.870 0.024 0.000 1.076 217 L CA 1.446 56.303 54.840 0.028 0.000 0.749 217 L CB -0.091 41.996 42.059 0.048 0.000 0.893 217 L HN 0.070 nan 8.230 nan 0.000 0.432 218 C N -0.289 119.023 119.300 0.019 0.000 2.475 218 C HA 0.066 4.566 4.460 0.067 0.000 0.279 218 C C 3.057 178.055 174.990 0.013 0.000 1.322 218 C CA 0.350 59.378 59.018 0.016 0.000 1.734 218 C CB -1.208 26.537 27.740 0.008 0.000 2.005 218 C HN 0.734 nan 8.230 nan 0.000 0.495 219 A N 1.234 124.058 122.820 0.008 0.000 1.851 219 A HA -0.007 4.353 4.320 0.067 0.000 0.216 219 A C 2.411 180.000 177.584 0.009 0.000 1.195 219 A CA 2.357 54.397 52.037 0.006 0.000 0.622 219 A CB -1.209 17.792 19.000 0.001 0.000 0.831 219 A HN 0.556 nan 8.150 nan 0.000 0.444 220 A N -0.131 122.695 122.820 0.010 0.000 1.873 220 A HA 0.025 4.386 4.320 0.067 0.000 0.218 220 A C 2.562 180.153 177.584 0.013 0.000 1.193 220 A CA 2.828 54.871 52.037 0.011 0.000 0.629 220 A CB -1.292 17.716 19.000 0.013 0.000 0.826 220 A HN 1.283 nan 8.150 nan 0.000 0.447 221 A N -1.224 121.606 122.820 0.016 0.000 1.978 221 A HA -0.109 4.252 4.320 0.067 0.000 0.220 221 A C 2.203 179.797 177.584 0.016 0.000 1.170 221 A CA 1.909 53.956 52.037 0.017 0.000 0.636 221 A CB -0.479 18.534 19.000 0.021 0.000 0.810 221 A HN 0.561 nan 8.150 nan 0.000 0.448 222 M N -2.027 117.583 119.600 0.016 0.000 2.514 222 M HA 0.059 4.579 4.480 0.067 0.000 0.258 222 M C 2.216 178.523 176.300 0.012 0.000 1.119 222 M CA 0.433 55.742 55.300 0.016 0.000 1.111 222 M CB 0.036 32.648 32.600 0.019 0.000 1.390 222 M HN 0.352 nan 8.290 nan 0.000 0.475 223 R N -0.078 120.428 120.500 0.010 0.000 2.057 223 R HA -0.025 4.356 4.340 0.067 0.000 0.229 223 R C 1.416 177.721 176.300 0.008 0.000 1.136 223 R CA 1.605 57.710 56.100 0.008 0.000 0.952 223 R CB 0.006 30.310 30.300 0.007 0.000 0.848 223 R HN 0.509 nan 8.270 nan 0.000 0.430 224 G N -0.159 108.646 108.800 0.009 0.000 2.370 224 G HA2 -0.179 3.821 3.960 0.067 0.000 0.174 224 G HA3 -0.179 3.821 3.960 0.067 0.000 0.174 224 G C -0.511 174.394 174.900 0.009 0.000 1.002 224 G CA -0.074 45.031 45.100 0.009 0.000 0.730 224 G HN 0.312 nan 8.290 nan 0.000 0.497 225 D N 1.804 122.209 120.400 0.009 0.000 2.662 225 D HA 0.589 5.269 4.640 0.067 0.000 0.228 225 D C 1.769 178.075 176.300 0.011 0.000 1.093 225 D CA 0.808 54.814 54.000 0.009 0.000 1.075 225 D CB 0.166 40.971 40.800 0.009 0.000 1.122 225 D HN 0.440 nan 8.370 nan 0.000 0.475 226 A N 2.828 125.655 122.820 0.011 0.000 1.859 226 A HA -0.164 4.197 4.320 0.067 0.000 0.217 226 A C 2.307 179.899 177.584 0.013 0.000 1.198 226 A CA 2.025 54.069 52.037 0.012 0.000 0.629 226 A CB -0.991 18.015 19.000 0.011 0.000 0.830 226 A HN 0.537 nan 8.150 nan 0.000 0.446 227 A N -0.477 122.350 122.820 0.011 0.000 1.927 227 A HA -0.010 4.350 4.320 0.067 0.000 0.220 227 A C 2.495 180.086 177.584 0.013 0.000 1.185 227 A CA 2.851 54.895 52.037 0.012 0.000 0.639 227 A CB -1.065 17.940 19.000 0.009 0.000 0.820 227 A HN 1.261 nan 8.150 nan 0.000 0.451 228 A N -0.827 122.000 122.820 0.013 0.000 1.930 228 A HA 0.335 4.695 4.320 0.067 0.000 0.215 228 A C 2.475 180.070 177.584 0.018 0.000 1.176 228 A CA 1.654 53.699 52.037 0.013 0.000 0.632 228 A CB -0.879 18.128 19.000 0.011 0.000 0.819 228 A HN 1.065 nan 8.150 nan 0.000 0.445 229 A N 0.153 122.985 122.820 0.020 0.000 1.902 229 A HA -0.143 4.217 4.320 0.067 0.000 0.217 229 A C 2.198 179.802 177.584 0.033 0.000 1.181 229 A CA 1.530 53.583 52.037 0.026 0.000 0.623 229 A CB -0.401 18.614 19.000 0.025 0.000 0.818 229 A HN 0.516 nan 8.150 nan 0.000 0.443 230 R N -0.644 119.874 120.500 0.029 0.000 2.236 230 R HA 0.125 4.505 4.340 0.067 0.000 0.208 230 R C 2.224 178.543 176.300 0.031 0.000 1.036 230 R CA 0.788 56.907 56.100 0.033 0.000 1.001 230 R CB -0.253 30.062 30.300 0.025 0.000 0.896 230 R HN 0.514 nan 8.270 nan 0.000 0.464 231 A N 0.916 123.751 122.820 0.025 0.000 1.898 231 A HA -0.030 4.331 4.320 0.067 0.000 0.214 231 A C 2.005 179.601 177.584 0.021 0.000 1.183 231 A CA 0.828 52.877 52.037 0.020 0.000 0.622 231 A CB -0.189 18.820 19.000 0.015 0.000 0.824 231 A HN 0.147 nan 8.150 nan 0.000 0.444 232 I N 0.024 120.608 120.570 0.024 0.000 2.546 232 I HA -0.181 4.030 4.170 0.067 0.000 0.255 232 I C 2.271 178.407 176.117 0.031 0.000 1.163 232 I CA 1.214 62.527 61.300 0.022 0.000 1.457 232 I CB -0.226 37.789 38.000 0.025 0.000 1.092 232 I HN 0.395 nan 8.210 nan 0.000 0.434 233 N N 0.876 119.609 118.700 0.054 0.000 2.207 233 N HA -0.182 4.598 4.740 0.067 0.000 0.182 233 N C 1.538 177.090 175.510 0.069 0.000 1.020 233 N CA 1.338 54.445 53.050 0.095 0.000 0.858 233 N CB 0.002 38.556 38.487 0.112 0.000 0.991 233 N HN 0.068 nan 8.380 nan 0.000 0.427 234 D N -0.244 120.184 120.400 0.047 0.000 2.264 234 D HA -0.081 4.599 4.640 0.067 0.000 0.208 234 D C 1.760 178.066 176.300 0.010 0.000 0.966 234 D CA 0.322 54.343 54.000 0.035 0.000 0.864 234 D CB -0.009 40.808 40.800 0.029 0.000 0.933 234 D HN 0.279 nan 8.370 nan 0.000 0.499 235 R N 0.180 120.680 120.500 -0.001 0.000 2.093 235 R HA 0.022 4.402 4.340 0.067 0.000 0.224 235 R C 2.083 178.352 176.300 -0.051 0.000 1.101 235 R CA 0.475 56.565 56.100 -0.016 0.000 0.979 235 R CB -0.114 30.180 30.300 -0.010 0.000 0.877 235 R HN 0.210 nan 8.270 nan 0.000 0.441 236 L N 0.473 121.639 121.223 -0.095 0.000 2.418 236 L HA -0.059 4.322 4.340 0.067 0.000 0.218 236 L C 2.407 179.074 176.870 -0.338 0.000 1.125 236 L CA 0.018 54.713 54.840 -0.241 0.000 0.835 236 L CB -0.257 41.587 42.059 -0.359 0.000 0.953 236 L HN 0.197 nan 8.230 nan 0.000 0.454 237 M N 1.553 121.068 119.600 -0.142 0.000 2.103 237 M HA -0.183 4.337 4.480 0.067 0.000 0.255 237 M C -0.680 175.625 176.300 0.009 0.000 1.074 237 M CA 2.356 57.661 55.300 0.007 0.000 1.090 237 M CB -1.382 31.259 32.600 0.069 0.000 1.325 237 M HN -0.024 nan 8.290 nan 0.000 0.403 238 P HA -0.137 nan 4.420 nan 0.000 0.220 238 P C 1.764 179.070 177.300 0.009 0.000 1.148 238 P CA 1.091 64.197 63.100 0.010 0.000 0.803 238 P CB -0.271 31.429 31.700 -0.000 0.000 0.782 239 L N -0.304 120.891 121.223 -0.048 0.000 2.095 239 L HA -0.062 4.318 4.340 0.067 0.000 0.204 239 L C 2.572 179.480 176.870 0.063 0.000 1.080 239 L CA 1.845 56.667 54.840 -0.029 0.000 0.759 239 L CB -1.478 40.528 42.059 -0.088 0.000 0.914 239 L HN -0.066 nan 8.230 nan 0.000 0.439 240 H N 0.321 119.449 119.070 0.097 0.000 2.387 240 H HA -0.141 4.456 4.556 0.068 0.000 0.299 240 H C 2.139 177.593 175.328 0.209 0.000 1.099 240 H CA 1.593 57.733 56.048 0.154 0.000 1.315 240 H CB -0.085 29.744 29.762 0.111 0.000 1.380 240 H HN 0.415 nan 8.280 nan 0.000 0.513 241 K N 0.194 120.747 120.400 0.255 0.000 2.007 241 K HA 0.036 4.396 4.320 0.067 0.000 0.206 241 K C 2.501 179.204 176.600 0.172 0.000 1.047 241 K CA 0.842 57.247 56.287 0.196 0.000 0.937 241 K CB -0.110 32.459 32.500 0.116 0.000 0.718 241 K HN 0.147 nan 8.250 nan 0.000 0.438 242 A N 2.077 124.955 122.820 0.098 0.000 1.917 242 A HA -0.164 4.197 4.320 0.067 0.000 0.219 242 A C 2.067 179.655 177.584 0.007 0.000 1.182 242 A CA 1.426 53.483 52.037 0.034 0.000 0.633 242 A CB -0.948 18.052 19.000 0.000 0.000 0.819 242 A HN 0.220 nan 8.150 nan 0.000 0.448 243 L N -2.196 119.037 121.223 0.017 0.000 2.651 243 L HA -0.101 4.279 4.340 0.067 0.000 0.236 243 L C 0.856 177.455 176.870 -0.451 0.000 1.173 243 L CA 0.710 55.453 54.840 -0.162 0.000 0.843 243 L CB -0.372 41.606 42.059 -0.135 0.000 0.964 243 L HN 0.422 nan 8.230 nan 0.000 0.454 244 F N -2.339 117.623 119.950 0.019 0.000 2.825 244 F HA 0.155 4.722 4.527 0.066 0.000 0.322 244 F C 1.496 177.299 175.800 0.004 0.000 1.127 244 F CA -0.434 57.575 58.000 0.016 0.000 1.164 244 F CB 0.172 39.189 39.000 0.028 0.000 1.101 244 F HN -0.177 nan 8.300 nan 0.000 0.529 245 I N 0.747 121.367 120.570 0.084 0.000 2.300 245 I HA -0.212 3.998 4.170 0.067 0.000 0.252 245 I C 0.721 176.865 176.117 0.045 0.000 1.119 245 I CA 1.927 63.255 61.300 0.046 0.000 1.384 245 I CB -0.074 37.912 38.000 -0.024 0.000 1.062 245 I HN 0.092 nan 8.210 nan 0.000 0.426 246 E N -1.316 118.893 120.200 0.015 0.000 2.433 246 E HA 0.342 4.733 4.350 0.067 0.000 0.273 246 E C -0.392 176.231 176.600 0.038 0.000 0.950 246 E CA -0.866 55.548 56.400 0.023 0.000 0.796 246 E CB 1.610 31.293 29.700 -0.028 0.000 1.330 246 E HN -0.153 nan 8.360 nan 0.000 0.455 247 S N 1.628 117.363 115.700 0.059 0.000 2.626 247 S HA -0.071 4.440 4.470 0.067 0.000 0.303 247 S C 0.178 174.789 174.600 0.019 0.000 1.256 247 S CA 0.177 58.429 58.200 0.086 0.000 1.069 247 S CB -0.153 63.091 63.200 0.073 0.000 0.807 247 S HN 0.417 nan 8.310 nan 0.000 0.500 248 N N 3.503 122.213 118.700 0.017 0.000 2.454 248 N HA 0.093 4.874 4.740 0.067 0.000 0.254 248 N C -1.579 173.929 175.510 -0.003 0.000 1.228 248 N CA -1.364 51.618 53.050 -0.113 0.000 0.900 248 N CB 0.533 38.949 38.487 -0.119 0.000 1.089 248 N HN 0.267 nan 8.380 nan 0.000 0.449 249 P HA 0.120 nan 4.420 nan 0.000 0.259 249 P C 0.765 178.012 177.300 -0.089 0.000 1.530 249 P CA -0.078 62.977 63.100 -0.074 0.000 1.022 249 P CB 0.193 31.878 31.700 -0.024 0.000 1.514 250 I N 1.254 121.774 120.570 -0.084 0.000 2.069 250 I HA -0.151 4.059 4.170 0.067 0.000 0.237 250 I C -0.517 175.474 176.117 -0.210 0.000 1.053 250 I CA 1.643 62.871 61.300 -0.120 0.000 1.311 250 I CB -2.862 35.084 38.000 -0.089 0.000 1.030 250 I HN 0.071 nan 8.210 nan 0.000 0.398 251 P HA -0.117 nan 4.420 nan 0.000 0.215 251 P C 2.316 179.538 177.300 -0.130 0.000 1.157 251 P CA 1.114 64.093 63.100 -0.201 0.000 0.868 251 P CB -0.030 31.543 31.700 -0.212 0.000 0.788 252 V N 0.241 120.065 119.914 -0.151 0.000 2.332 252 V HA -0.291 3.869 4.120 0.067 0.000 0.248 252 V C 2.156 178.221 176.094 -0.048 0.000 1.055 252 V CA 1.996 64.246 62.300 -0.084 0.000 1.038 252 V CB -0.853 30.910 31.823 -0.101 0.000 0.651 252 V HN 0.063 nan 8.190 nan 0.000 0.450 253 K N -1.498 118.848 120.400 -0.090 0.000 2.103 253 K HA -0.268 4.092 4.320 0.067 0.000 0.207 253 K C 1.821 178.343 176.600 -0.131 0.000 1.048 253 K CA 2.126 58.372 56.287 -0.068 0.000 0.930 253 K CB -0.393 32.092 32.500 -0.025 0.000 0.716 253 K HN 0.730 nan 8.250 nan 0.000 0.444 254 W N 1.406 122.391 121.300 -0.524 0.000 2.333 254 W HA -0.300 4.400 4.660 0.067 0.000 0.316 254 W C 2.267 178.697 176.519 -0.148 0.000 1.215 254 W CA 2.528 59.556 57.345 -0.528 0.000 1.278 254 W CB -0.429 28.661 29.460 -0.617 0.000 1.154 254 W HN 0.096 nan 8.180 nan 0.000 0.486 255 A N -0.092 122.852 122.820 0.207 0.000 1.883 255 A HA -0.244 4.116 4.320 0.067 0.000 0.217 255 A C 1.925 179.466 177.584 -0.072 0.000 1.186 255 A CA 1.974 54.091 52.037 0.134 0.000 0.624 255 A CB -1.315 17.775 19.000 0.151 0.000 0.822 255 A HN 0.367 nan 8.150 nan 0.000 0.444 256 L N -0.496 120.703 121.223 -0.040 0.000 2.042 256 L HA -0.207 4.174 4.340 0.067 0.000 0.210 256 L C 2.455 179.268 176.870 -0.096 0.000 1.076 256 L CA 2.448 57.252 54.840 -0.060 0.000 0.749 256 L CB -0.973 41.079 42.059 -0.011 0.000 0.893 256 L HN 0.693 nan 8.230 nan 0.000 0.432 257 H N -1.084 117.889 119.070 -0.162 0.000 2.395 257 H HA -0.146 4.451 4.556 0.067 0.000 0.299 257 H C 1.955 177.099 175.328 -0.308 0.000 1.070 257 H CA 1.551 57.500 56.048 -0.165 0.000 1.356 257 H CB 0.420 30.183 29.762 0.002 0.000 1.401 257 H HN 0.343 nan 8.280 nan 0.000 0.524 258 E N 0.510 120.440 120.200 -0.451 0.000 2.204 258 E HA -0.101 4.290 4.350 0.067 0.000 0.195 258 E C 2.099 178.500 176.600 -0.331 0.000 0.990 258 E CA 0.893 56.987 56.400 -0.509 0.000 0.821 258 E CB -0.135 29.125 29.700 -0.733 0.000 0.750 258 E HN 0.510 nan 8.360 nan 0.000 0.477 259 M N -1.575 117.858 119.600 -0.279 0.000 2.595 259 M HA 0.168 4.689 4.480 0.067 0.000 0.248 259 M C 1.182 177.323 176.300 -0.265 0.000 1.119 259 M CA 0.733 55.892 55.300 -0.234 0.000 1.079 259 M CB 0.547 33.013 32.600 -0.223 0.000 1.472 259 M HN 0.259 nan 8.290 nan 0.000 0.501 260 G N 0.799 109.405 108.800 -0.322 0.000 2.147 260 G HA2 -0.250 3.750 3.960 0.067 0.000 0.244 260 G HA3 -0.250 3.750 3.960 0.067 0.000 0.244 260 G C 0.553 175.300 174.900 -0.256 0.000 1.005 260 G CA 0.063 44.977 45.100 -0.310 0.000 0.713 260 G HN 0.478 nan 8.290 nan 0.000 0.515 261 L N -0.482 120.591 121.223 -0.249 0.000 2.408 261 L HA 0.476 4.857 4.340 0.067 0.000 0.215 261 L C 1.520 178.311 176.870 -0.131 0.000 1.081 261 L CA 1.004 55.717 54.840 -0.212 0.000 0.840 261 L CB 0.068 41.961 42.059 -0.278 0.000 1.002 261 L HN 0.607 nan 8.230 nan 0.000 0.468 262 I N -4.875 115.638 120.570 -0.095 0.000 2.994 262 I HA 0.580 4.790 4.170 0.067 0.000 0.306 262 I C -2.881 173.284 176.117 0.079 0.000 1.195 262 I CA -2.354 58.936 61.300 -0.016 0.000 1.001 262 I CB 2.094 40.102 38.000 0.012 0.000 1.244 262 I HN -0.294 nan 8.210 nan 0.000 0.437 263 P HA 0.228 nan 4.420 nan 0.000 0.279 263 P C -1.022 176.366 177.300 0.146 0.000 1.282 263 P CA -0.258 62.929 63.100 0.145 0.000 0.788 263 P CB 0.361 32.078 31.700 0.028 0.000 1.139 264 E N -0.261 119.818 120.200 -0.201 0.000 2.261 264 E HA 0.332 4.723 4.350 0.067 0.000 0.308 264 E C 0.066 176.269 176.600 -0.661 0.000 1.400 264 E CA -0.309 55.523 56.400 -0.946 0.000 1.542 264 E CB -0.601 28.302 29.700 -1.328 0.000 1.369 264 E HN 0.435 nan 8.360 nan 0.000 0.493 265 G N 1.280 110.002 108.800 -0.130 0.000 2.590 265 G HA2 0.600 4.601 3.960 0.067 0.000 0.310 265 G HA3 0.600 4.601 3.960 0.067 0.000 0.310 265 G C -1.232 173.883 174.900 0.358 0.000 1.347 265 G CA -0.402 44.739 45.100 0.068 0.000 0.963 265 G HN 0.218 nan 8.290 nan 0.000 0.494 266 I N 0.519 121.258 120.570 0.281 0.000 2.752 266 I HA 0.537 4.747 4.170 0.067 0.000 0.295 266 I C -0.635 175.560 176.117 0.131 0.000 1.219 266 I CA -0.878 60.632 61.300 0.351 0.000 1.030 266 I CB 2.142 40.381 38.000 0.399 0.000 1.259 266 I HN 0.498 nan 8.210 nan 0.000 0.423 267 R N 6.491 127.040 120.500 0.082 0.000 2.312 267 R HA 0.598 4.979 4.340 0.067 0.000 0.311 267 R C -0.873 175.431 176.300 0.006 0.000 1.004 267 R CA -0.863 55.203 56.100 -0.057 0.000 0.902 267 R CB 1.072 31.270 30.300 -0.170 0.000 1.073 267 R HN 0.562 nan 8.270 nan 0.000 0.457 268 L N 4.588 125.802 121.223 -0.016 0.000 2.499 268 L HA 0.025 4.406 4.340 0.067 0.000 0.281 268 L C -0.776 176.093 176.870 -0.002 0.000 1.234 268 L CA -0.919 53.921 54.840 0.001 0.000 0.839 268 L CB 0.360 42.412 42.059 -0.012 0.000 1.104 268 L HN 0.494 nan 8.230 nan 0.000 0.500 269 P HA -0.001 nan 4.420 nan 0.000 0.247 269 P C 0.090 177.410 177.300 0.032 0.000 1.225 269 P CA 0.459 63.568 63.100 0.014 0.000 0.768 269 P CB 0.113 31.817 31.700 0.006 0.000 1.020 270 L N 0.546 121.798 121.223 0.047 0.000 2.439 270 L HA 0.197 4.577 4.340 0.067 0.000 0.269 270 L C 1.239 178.166 176.870 0.096 0.000 1.179 270 L CA 0.083 54.967 54.840 0.073 0.000 0.828 270 L CB 0.615 42.733 42.059 0.099 0.000 1.106 270 L HN 0.046 nan 8.230 nan 0.000 0.467 271 T N -1.990 112.629 114.554 0.109 0.000 2.910 271 T HA 0.308 4.699 4.350 0.067 0.000 0.287 271 T C -0.524 174.318 174.700 0.237 0.000 1.050 271 T CA -0.796 61.394 62.100 0.149 0.000 1.011 271 T CB 1.800 70.730 68.868 0.103 0.000 1.195 271 T HN 0.549 nan 8.240 nan 0.000 0.540 272 W N 1.491 122.815 121.300 0.040 0.000 2.303 272 W HA 0.444 5.144 4.660 0.067 0.000 0.334 272 W C -0.076 176.493 176.519 0.082 0.000 1.197 272 W CA -1.069 56.322 57.345 0.077 0.000 1.262 272 W CB 1.033 30.540 29.460 0.078 0.000 1.153 272 W HN 0.689 nan 8.180 nan 0.000 0.596 273 L N 4.683 125.740 121.223 -0.277 0.000 2.640 273 L HA -0.106 4.274 4.340 0.067 0.000 0.280 273 L C 0.533 177.347 176.870 -0.092 0.000 1.229 273 L CA 0.784 55.486 54.840 -0.230 0.000 0.919 273 L CB 0.125 41.933 42.059 -0.419 0.000 1.168 273 L HN 0.304 nan 8.230 nan 0.000 0.496 274 S N 4.987 120.544 115.700 -0.239 0.000 2.572 274 S HA 0.265 4.776 4.470 0.067 0.000 0.279 274 S C -1.605 172.603 174.600 -0.652 0.000 1.341 274 S CA -0.773 57.223 58.200 -0.340 0.000 1.043 274 S CB 0.439 63.427 63.200 -0.354 0.000 0.887 274 S HN 0.648 nan 8.310 nan 0.000 0.516 275 P HA -0.293 nan 4.420 nan 0.000 0.219 275 P C 1.549 178.484 177.300 -0.609 0.000 1.158 275 P CA 2.027 64.698 63.100 -0.715 0.000 0.895 275 P CB -0.368 31.164 31.700 -0.280 0.000 0.792 276 H N -2.121 116.788 119.070 -0.269 0.000 2.457 276 H HA -0.061 4.535 4.556 0.067 0.000 0.297 276 H C 1.075 176.291 175.328 -0.187 0.000 1.092 276 H CA 1.327 57.267 56.048 -0.180 0.000 1.309 276 H CB -1.416 28.278 29.762 -0.113 0.000 1.382 276 H HN 0.191 nan 8.280 nan 0.000 0.535 277 C N 1.509 120.588 119.300 -0.368 0.000 2.697 277 C HA 0.102 4.603 4.460 0.067 0.000 0.267 277 C C 2.085 176.896 174.990 -0.298 0.000 1.278 277 C CA -0.398 58.471 59.018 -0.248 0.000 1.708 277 C CB -1.133 26.438 27.740 -0.281 0.000 1.860 277 C HN 0.542 nan 8.230 nan 0.000 0.589 278 H N 1.163 119.969 119.070 -0.440 0.000 2.293 278 H HA -0.099 4.497 4.556 0.067 0.000 0.300 278 H C 1.783 176.858 175.328 -0.421 0.000 1.082 278 H CA 1.941 57.625 56.048 -0.606 0.000 1.308 278 H CB -0.372 29.241 29.762 -0.250 0.000 1.375 278 H HN 0.402 nan 8.280 nan 0.000 0.495 279 D N -0.722 119.648 120.400 -0.050 0.000 2.183 279 D HA -0.051 4.629 4.640 0.067 0.000 0.203 279 D C -0.740 175.528 176.300 -0.054 0.000 0.969 279 D CA 0.374 54.359 54.000 -0.024 0.000 0.842 279 D CB -0.622 40.196 40.800 0.029 0.000 0.957 279 D HN 0.284 nan 8.370 nan 0.000 0.484 280 P HA -0.146 nan 4.420 nan 0.000 0.215 280 P C 1.446 178.696 177.300 -0.084 0.000 1.157 280 P CA 0.746 63.808 63.100 -0.063 0.000 0.874 280 P CB 0.082 31.749 31.700 -0.055 0.000 0.790 281 L N -0.602 120.514 121.223 -0.178 0.000 2.109 281 L HA -0.035 4.346 4.340 0.067 0.000 0.207 281 L C 2.473 179.311 176.870 -0.054 0.000 1.086 281 L CA 1.687 56.424 54.840 -0.171 0.000 0.760 281 L CB -0.827 41.013 42.059 -0.364 0.000 0.910 281 L HN -0.233 nan 8.230 nan 0.000 0.437 282 R N -1.334 119.132 120.500 -0.056 0.000 2.096 282 R HA -0.150 4.230 4.340 0.067 0.000 0.235 282 R C 2.185 178.536 176.300 0.085 0.000 1.127 282 R CA 1.222 57.408 56.100 0.144 0.000 0.968 282 R CB -0.031 30.393 30.300 0.206 0.000 0.861 282 R HN 0.445 nan 8.270 nan 0.000 0.440 283 Q N 0.117 119.939 119.800 0.036 0.000 1.990 283 Q HA -0.078 4.302 4.340 0.067 0.000 0.200 283 Q C 2.139 178.153 176.000 0.024 0.000 0.980 283 Q CA 1.725 57.544 55.803 0.028 0.000 0.832 283 Q CB -0.498 28.248 28.738 0.014 0.000 0.897 283 Q HN 0.403 nan 8.270 nan 0.000 0.427 284 A N 0.757 123.585 122.820 0.013 0.000 1.948 284 A HA -0.233 4.127 4.320 0.067 0.000 0.220 284 A C 2.221 179.817 177.584 0.020 0.000 1.177 284 A CA 1.974 54.018 52.037 0.011 0.000 0.636 284 A CB -0.585 18.418 19.000 0.004 0.000 0.815 284 A HN 0.345 nan 8.150 nan 0.000 0.449 285 M N -1.750 117.876 119.600 0.043 0.000 2.067 285 M HA -0.132 4.388 4.480 0.067 0.000 0.260 285 M C 2.476 178.801 176.300 0.041 0.000 1.069 285 M CA 1.896 57.229 55.300 0.055 0.000 1.117 285 M CB -0.268 32.394 32.600 0.104 0.000 1.334 285 M HN 0.393 nan 8.290 nan 0.000 0.407 286 R N 0.043 120.570 120.500 0.044 0.000 2.090 286 R HA -0.159 4.221 4.340 0.067 0.000 0.228 286 R C 2.127 178.440 176.300 0.021 0.000 1.110 286 R CA 1.445 57.565 56.100 0.033 0.000 0.973 286 R CB -0.220 30.102 30.300 0.038 0.000 0.869 286 R HN 0.453 nan 8.270 nan 0.000 0.440 287 Q N -0.785 119.026 119.800 0.018 0.000 2.364 287 Q HA -0.124 4.256 4.340 0.067 0.000 0.209 287 Q C 1.018 177.021 176.000 0.005 0.000 0.977 287 Q CA 1.538 57.347 55.803 0.010 0.000 0.885 287 Q CB 0.184 28.927 28.738 0.008 0.000 0.941 287 Q HN 0.145 nan 8.270 nan 0.000 0.464 288 T N -2.515 112.042 114.554 0.005 0.000 3.010 288 T HA 0.266 4.657 4.350 0.067 0.000 0.257 288 T C 0.732 175.435 174.700 0.005 0.000 1.020 288 T CA 0.748 62.846 62.100 -0.003 0.000 0.938 288 T CB 0.333 69.192 68.868 -0.015 0.000 1.049 288 T HN 0.552 nan 8.240 nan 0.000 0.522 289 G N 0.791 109.598 108.800 0.012 0.000 2.176 289 G HA2 -0.314 3.687 3.960 0.067 0.000 0.253 289 G HA3 -0.314 3.687 3.960 0.067 0.000 0.253 289 G C 1.125 176.036 174.900 0.020 0.000 0.979 289 G CA 0.760 45.868 45.100 0.014 0.000 0.641 289 G HN 0.911 nan 8.290 nan 0.000 0.530 290 V N -1.936 117.993 119.914 0.025 0.000 2.379 290 V HA 0.401 4.562 4.120 0.067 0.000 0.245 290 V C 1.661 177.765 176.094 0.016 0.000 1.044 290 V CA 1.528 63.848 62.300 0.033 0.000 1.036 290 V CB -0.388 31.462 31.823 0.045 0.000 0.664 290 V HN 0.412 nan 8.190 nan 0.000 0.453 291 L N 0.080 121.314 121.223 0.017 0.000 2.365 291 L HA 0.817 5.197 4.340 0.067 0.000 0.267 291 L C 0.260 177.135 176.870 0.009 0.000 1.033 291 L CA -0.048 54.797 54.840 0.007 0.000 0.802 291 L CB 1.537 43.612 42.059 0.026 0.000 1.267 291 L HN 0.377 nan 8.230 nan 0.000 0.457 292 A N 0.000 122.821 122.820 0.002 0.000 2.254 292 A HA 0.000 4.360 4.320 0.067 0.000 0.244 292 A CA 0.000 52.040 52.037 0.004 0.000 0.836 292 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486