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 3ivf_1_A DATA FIRST_RESID 2 DATA SEQUENCE VALSLKISIG NVVKTMQFEP STMVYDACRM IRERIPEALA GPPNDFGLFL DATA SEQUENCE SDDDPKKGIW LEAGKALDYY MLRNGDTMEY RKKQRPLKIR MLDGTVKTIM DATA SEQUENCE VDDSKTVTDM LMTICARIGI TNHDEYSLVR ELXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XWLDHGRTLR EQGVEEHETL LLRRKFFYSD DATA SEQUENCE QNVDSRDPVQ LNLLYVQARD DILNGSHPVS FDKACEFAGF QCQIQFGPHN DATA SEQUENCE EQKHKAGFLD LKDFLPKEYV KQKGERKIFQ AHKNCGQMSE IEAKVRYVKL DATA SEQUENCE ARSLKTYGVS FFLVKEKMKG KNKLVPRLLG ITKECVMRVD EKTKEVIQEW DATA SEQUENCE SLTNIKRWAA SPKSFTLDFG DYQDGYYSVQ TTEGEQIAQL IAGYIDI 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.112 176.094 0.029 0.000 1.182 2 V CA 0.000 62.312 62.300 0.020 0.000 1.235 2 V CB 0.000 31.834 31.823 0.018 0.000 1.184 3 A N 1.498 124.334 122.820 0.027 0.000 2.483 3 A HA 0.590 4.911 4.320 0.002 0.000 0.238 3 A C -0.227 177.392 177.584 0.058 0.000 1.070 3 A CA 0.284 52.344 52.037 0.039 0.000 0.770 3 A CB 0.160 19.169 19.000 0.014 0.000 1.008 3 A HN 0.582 nan 8.150 nan 0.000 0.497 4 L N 1.768 123.052 121.223 0.101 0.000 2.289 4 L HA 0.373 4.715 4.340 0.002 0.000 0.285 4 L C 0.641 177.600 176.870 0.148 0.000 1.049 4 L CA -0.198 54.713 54.840 0.120 0.000 0.804 4 L CB 1.706 43.854 42.059 0.148 0.000 1.195 4 L HN 0.695 nan 8.230 nan 0.000 0.428 5 S N 5.148 120.911 115.700 0.104 0.000 2.448 5 S HA 0.638 5.109 4.470 0.002 0.000 0.320 5 S C -0.681 173.991 174.600 0.120 0.000 1.071 5 S CA -0.578 57.675 58.200 0.090 0.000 1.113 5 S CB 0.084 63.309 63.200 0.042 0.000 0.972 5 S HN 0.416 nan 8.310 nan 0.000 0.465 6 L N 4.629 125.969 121.223 0.196 0.000 2.365 6 L HA 0.553 4.894 4.340 0.002 0.000 0.273 6 L C -0.208 176.757 176.870 0.158 0.000 1.000 6 L CA -0.935 54.013 54.840 0.180 0.000 0.819 6 L CB 2.017 44.206 42.059 0.216 0.000 1.284 6 L HN 0.454 nan 8.230 nan 0.000 0.418 7 K N 3.578 124.035 120.400 0.096 0.000 2.297 7 K HA 0.415 4.736 4.320 0.002 0.000 0.286 7 K C -0.769 175.886 176.600 0.092 0.000 1.053 7 K CA -0.362 55.972 56.287 0.078 0.000 0.940 7 K CB 0.967 33.496 32.500 0.048 0.000 1.019 7 K HN 0.306 nan 8.250 nan 0.000 0.475 8 I N 2.322 122.954 120.570 0.104 0.000 2.312 8 I HA 0.083 4.254 4.170 0.002 0.000 0.290 8 I C 0.291 176.463 176.117 0.092 0.000 1.008 8 I CA -0.167 61.200 61.300 0.113 0.000 1.226 8 I CB 1.089 39.171 38.000 0.136 0.000 1.371 8 I HN 0.484 nan 8.210 nan 0.000 0.468 9 S N 8.076 123.835 115.700 0.098 0.000 2.438 9 S HA 0.707 5.178 4.470 0.002 0.000 0.293 9 S C -0.507 174.168 174.600 0.125 0.000 1.141 9 S CA -0.510 57.745 58.200 0.091 0.000 1.080 9 S CB 0.219 63.464 63.200 0.075 0.000 0.978 9 S HN 0.415 nan 8.310 nan 0.000 0.479 10 I N 4.799 125.436 120.570 0.113 0.000 2.531 10 I HA 0.433 4.604 4.170 0.002 0.000 0.283 10 I C 0.957 177.134 176.117 0.100 0.000 1.083 10 I CA -0.705 60.679 61.300 0.141 0.000 1.071 10 I CB 0.962 39.051 38.000 0.149 0.000 1.210 10 I HN 0.915 nan 8.210 nan 0.000 0.450 11 G N 6.258 115.115 108.800 0.096 0.000 2.596 11 G HA2 -0.328 3.633 3.960 0.002 0.000 0.304 11 G HA3 -0.328 3.633 3.960 0.002 0.000 0.304 11 G C 0.534 175.465 174.900 0.051 0.000 1.189 11 G CA 0.587 45.728 45.100 0.069 0.000 0.986 11 G HN 0.628 nan 8.290 nan 0.000 0.548 12 N N 0.482 119.207 118.700 0.041 0.000 2.230 12 N HA 0.270 5.011 4.740 0.002 0.000 0.202 12 N C 0.395 175.923 175.510 0.031 0.000 1.119 12 N CA 0.500 53.569 53.050 0.032 0.000 0.851 12 N CB 0.702 39.204 38.487 0.025 0.000 0.990 12 N HN 0.388 nan 8.380 nan 0.000 0.497 13 V N 1.359 121.295 119.914 0.037 0.000 2.546 13 V HA 0.277 4.398 4.120 0.002 0.000 0.284 13 V C 0.242 176.358 176.094 0.038 0.000 1.050 13 V CA -0.466 61.853 62.300 0.032 0.000 0.981 13 V CB 1.956 33.797 31.823 0.030 0.000 0.990 13 V HN -0.210 nan 8.190 nan 0.000 0.474 14 V N 5.267 125.199 119.914 0.030 0.000 2.409 14 V HA 0.467 4.588 4.120 0.002 0.000 0.290 14 V C -0.177 175.934 176.094 0.027 0.000 1.017 14 V CA -0.771 61.550 62.300 0.034 0.000 0.841 14 V CB 1.499 33.340 31.823 0.030 0.000 1.003 14 V HN 0.869 nan 8.190 nan 0.000 0.426 15 K N 2.853 123.272 120.400 0.032 0.000 2.376 15 K HA 0.540 4.862 4.320 0.002 0.000 0.257 15 K C -0.400 176.218 176.600 0.030 0.000 0.939 15 K CA -0.406 55.893 56.287 0.020 0.000 0.809 15 K CB 1.742 34.246 32.500 0.006 0.000 1.121 15 K HN 0.645 nan 8.250 nan 0.000 0.425 16 T N 5.259 119.824 114.554 0.018 0.000 2.834 16 T HA 0.234 4.585 4.350 0.002 0.000 0.298 16 T C -0.019 174.672 174.700 -0.015 0.000 0.966 16 T CA 0.169 62.283 62.100 0.022 0.000 1.141 16 T CB 0.226 69.102 68.868 0.013 0.000 0.905 16 T HN 0.484 nan 8.240 nan 0.000 0.535 17 M N 2.761 122.353 119.600 -0.014 0.000 2.602 17 M HA 0.374 4.856 4.480 0.002 0.000 0.312 17 M C -0.364 175.756 176.300 -0.301 0.000 1.181 17 M CA -1.080 54.097 55.300 -0.205 0.000 0.910 17 M CB 2.120 34.514 32.600 -0.343 0.000 1.723 17 M HN 0.318 nan 8.290 nan 0.000 0.459 18 Q N 1.756 121.301 119.800 -0.426 0.000 2.256 18 Q HA 0.587 4.928 4.340 0.002 0.000 0.257 18 Q C -1.577 174.089 176.000 -0.555 0.000 0.936 18 Q CA 0.111 55.733 55.803 -0.302 0.000 0.903 18 Q CB 1.633 30.273 28.738 -0.163 0.000 1.263 18 Q HN 0.483 nan 8.270 nan 0.000 0.440 19 F N 0.211 120.158 119.950 -0.005 0.000 2.565 19 F HA 0.276 4.804 4.527 0.002 0.000 0.313 19 F C 0.555 176.353 175.800 -0.003 0.000 1.091 19 F CA -0.949 57.047 58.000 -0.006 0.000 0.915 19 F CB 1.511 40.510 39.000 -0.003 0.000 1.208 19 F HN 0.344 nan 8.300 nan 0.000 0.453 20 E N 3.534 123.833 120.200 0.165 0.000 2.392 20 E HA 0.059 4.410 4.350 0.002 0.000 0.264 20 E C -1.822 174.848 176.600 0.116 0.000 1.024 20 E CA -1.332 55.130 56.400 0.105 0.000 0.903 20 E CB 0.367 30.105 29.700 0.064 0.000 0.963 20 E HN 0.311 nan 8.360 nan 0.000 0.432 21 P HA -0.183 nan 4.420 nan 0.000 0.219 21 P C 1.019 178.353 177.300 0.057 0.000 1.146 21 P CA 1.236 64.377 63.100 0.070 0.000 0.808 21 P CB 0.162 31.894 31.700 0.053 0.000 0.779 22 S N -3.118 112.612 115.700 0.049 0.000 2.603 22 S HA 0.038 4.509 4.470 0.002 0.000 0.220 22 S C 0.737 175.349 174.600 0.019 0.000 0.967 22 S CA -0.060 58.162 58.200 0.036 0.000 0.920 22 S CB -1.452 61.767 63.200 0.031 0.000 0.773 22 S HN 0.002 nan 8.310 nan 0.000 0.529 23 T N 5.618 120.187 114.554 0.025 0.000 2.871 23 T HA 0.136 4.487 4.350 0.002 0.000 0.296 23 T C 0.433 175.087 174.700 -0.077 0.000 0.998 23 T CA 0.069 62.161 62.100 -0.013 0.000 1.162 23 T CB -0.021 68.883 68.868 0.059 0.000 0.947 23 T HN 0.267 nan 8.240 nan 0.000 0.536 24 M N 3.690 123.180 119.600 -0.183 0.000 2.248 24 M HA 0.029 4.510 4.480 0.002 0.000 0.345 24 M C 1.734 177.863 176.300 -0.284 0.000 1.243 24 M CA -0.104 55.030 55.300 -0.276 0.000 1.090 24 M CB -0.211 31.995 32.600 -0.656 0.000 1.683 24 M HN 0.397 nan 8.290 nan 0.000 0.450 25 V N 4.446 124.294 119.914 -0.109 0.000 2.317 25 V HA -0.337 3.784 4.120 0.002 0.000 0.251 25 V C 2.062 178.147 176.094 -0.015 0.000 1.065 25 V CA 2.572 64.846 62.300 -0.045 0.000 1.049 25 V CB -1.384 30.470 31.823 0.050 0.000 0.651 25 V HN 0.932 nan 8.190 nan 0.000 0.450 26 Y N 0.911 121.248 120.300 0.062 0.000 2.165 26 Y HA -0.199 4.352 4.550 0.002 0.000 0.286 26 Y C 2.132 178.076 175.900 0.074 0.000 1.155 26 Y CA 1.699 59.841 58.100 0.070 0.000 1.164 26 Y CB -1.094 37.400 38.460 0.055 0.000 0.978 26 Y HN 0.248 nan 8.280 nan 0.000 0.513 27 D N 0.988 121.061 120.400 -0.546 0.000 2.144 27 D HA -0.114 4.527 4.640 0.002 0.000 0.200 27 D C 2.392 178.680 176.300 -0.019 0.000 0.978 27 D CA 1.609 55.487 54.000 -0.204 0.000 0.833 27 D CB -0.512 40.088 40.800 -0.333 0.000 0.961 27 D HN 0.523 nan 8.370 nan 0.000 0.470 28 A N 0.568 123.365 122.820 -0.038 0.000 1.917 28 A HA -0.235 4.086 4.320 0.002 0.000 0.219 28 A C 2.569 180.216 177.584 0.105 0.000 1.182 28 A CA 1.528 53.602 52.037 0.061 0.000 0.633 28 A CB -1.048 17.808 19.000 -0.240 0.000 0.819 28 A HN 0.354 nan 8.150 nan 0.000 0.448 29 C N -1.137 118.220 119.300 0.095 0.000 2.429 29 C HA -0.093 4.368 4.460 0.002 0.000 0.277 29 C C 2.871 177.885 174.990 0.040 0.000 1.262 29 C CA 1.059 60.155 59.018 0.131 0.000 1.733 29 C CB -1.340 26.573 27.740 0.287 0.000 2.010 29 C HN 0.598 nan 8.230 nan 0.000 0.483 30 R N 0.265 120.817 120.500 0.087 0.000 2.080 30 R HA -0.161 4.180 4.340 0.002 0.000 0.236 30 R C 2.263 178.572 176.300 0.015 0.000 1.137 30 R CA 1.609 57.744 56.100 0.058 0.000 0.943 30 R CB -0.454 29.905 30.300 0.098 0.000 0.846 30 R HN 0.559 nan 8.270 nan 0.000 0.431 31 M N 0.171 119.797 119.600 0.045 0.000 2.106 31 M HA -0.233 4.248 4.480 0.002 0.000 0.259 31 M C 2.288 178.579 176.300 -0.015 0.000 1.068 31 M CA 1.764 57.083 55.300 0.032 0.000 1.100 31 M CB -0.377 32.289 32.600 0.111 0.000 1.351 31 M HN 0.155 nan 8.290 nan 0.000 0.404 32 I N -0.574 119.978 120.570 -0.031 0.000 2.252 32 I HA -0.257 3.914 4.170 0.002 0.000 0.245 32 I C 2.393 178.378 176.117 -0.220 0.000 1.102 32 I CA 1.252 62.472 61.300 -0.134 0.000 1.385 32 I CB -0.311 37.538 38.000 -0.251 0.000 1.064 32 I HN 0.219 nan 8.210 nan 0.000 0.414 33 R N 0.623 120.977 120.500 -0.244 0.000 2.241 33 R HA -0.145 4.196 4.340 0.002 0.000 0.224 33 R C 1.632 177.870 176.300 -0.103 0.000 1.101 33 R CA 0.955 56.941 56.100 -0.190 0.000 0.995 33 R CB -0.212 30.008 30.300 -0.133 0.000 0.870 33 R HN 0.474 nan 8.270 nan 0.000 0.463 34 E N -0.360 119.794 120.200 -0.077 0.000 2.481 34 E HA -0.027 4.325 4.350 0.002 0.000 0.195 34 E C 1.360 177.926 176.600 -0.057 0.000 1.047 34 E CA 0.417 56.784 56.400 -0.054 0.000 0.867 34 E CB 0.373 30.051 29.700 -0.037 0.000 0.858 34 E HN 0.200 nan 8.360 nan 0.000 0.513 35 R N -0.471 119.986 120.500 -0.071 0.000 2.507 35 R HA 0.311 4.652 4.340 0.002 0.000 0.230 35 R C -0.035 176.230 176.300 -0.058 0.000 0.897 35 R CA 0.078 56.141 56.100 -0.062 0.000 1.006 35 R CB 1.166 31.426 30.300 -0.067 0.000 1.341 35 R HN -0.029 nan 8.270 nan 0.000 0.604 36 I N 2.262 122.788 120.570 -0.073 0.000 2.439 36 I HA 0.260 4.431 4.170 0.002 0.000 0.285 36 I C -1.859 174.221 176.117 -0.063 0.000 1.021 36 I CA -2.295 58.970 61.300 -0.059 0.000 1.091 36 I CB 2.525 40.492 38.000 -0.056 0.000 1.242 36 I HN -0.191 nan 8.210 nan 0.000 0.439 37 P HA -0.126 nan 4.420 nan 0.000 0.218 37 P C 0.998 178.273 177.300 -0.043 0.000 1.149 37 P CA 1.261 64.336 63.100 -0.042 0.000 0.817 37 P CB 0.409 32.093 31.700 -0.027 0.000 0.785 38 E N 0.292 120.476 120.200 -0.027 0.000 2.267 38 E HA -0.109 4.242 4.350 0.002 0.000 0.197 38 E C 2.101 178.681 176.600 -0.033 0.000 0.998 38 E CA 1.334 57.728 56.400 -0.011 0.000 0.830 38 E CB -0.988 28.724 29.700 0.021 0.000 0.751 38 E HN 0.239 nan 8.360 nan 0.000 0.491 39 A N -0.002 122.778 122.820 -0.066 0.000 2.168 39 A HA -0.019 4.302 4.320 0.002 0.000 0.215 39 A C 1.533 179.018 177.584 -0.166 0.000 1.152 39 A CA 0.563 52.531 52.037 -0.115 0.000 0.716 39 A CB -0.159 18.644 19.000 -0.329 0.000 0.794 39 A HN 0.204 nan 8.150 nan 0.000 0.465 40 L N -0.915 120.224 121.223 -0.140 0.000 2.685 40 L HA 0.176 4.517 4.340 0.002 0.000 0.233 40 L C 2.267 179.055 176.870 -0.137 0.000 1.173 40 L CA 0.274 55.037 54.840 -0.127 0.000 0.961 40 L CB -0.099 41.916 42.059 -0.074 0.000 1.217 40 L HN 0.374 nan 8.230 nan 0.000 0.478 41 A N 0.238 122.934 122.820 -0.207 0.000 1.969 41 A HA 0.219 4.540 4.320 0.002 0.000 0.218 41 A C 1.252 178.805 177.584 -0.050 0.000 1.169 41 A CA 1.451 53.424 52.037 -0.106 0.000 0.635 41 A CB -0.195 18.779 19.000 -0.044 0.000 0.810 41 A HN 0.435 nan 8.150 nan 0.000 0.445 42 G N -2.258 106.450 108.800 -0.154 0.000 2.788 42 G HA2 0.533 4.494 3.960 0.002 0.000 0.293 42 G HA3 0.533 4.494 3.960 0.002 0.000 0.293 42 G C -3.343 171.607 174.900 0.084 0.000 1.392 42 G CA -1.134 44.030 45.100 0.107 0.000 0.810 42 G HN -0.029 nan 8.290 nan 0.000 0.508 43 P HA 0.230 nan 4.420 nan 0.000 0.269 43 P C -1.895 175.525 177.300 0.200 0.000 1.215 43 P CA -1.165 62.012 63.100 0.128 0.000 0.780 43 P CB 0.829 32.586 31.700 0.095 0.000 0.898 44 P HA -0.173 nan 4.420 nan 0.000 0.217 44 P C 0.863 178.283 177.300 0.200 0.000 1.148 44 P CA 1.544 64.762 63.100 0.197 0.000 0.828 44 P CB -0.099 31.684 31.700 0.138 0.000 0.783 45 N N -0.631 118.141 118.700 0.120 0.000 2.494 45 N HA -0.071 4.670 4.740 0.002 0.000 0.182 45 N C 0.745 176.253 175.510 -0.004 0.000 1.076 45 N CA 0.822 53.901 53.050 0.048 0.000 0.908 45 N CB -0.540 37.952 38.487 0.008 0.000 0.967 45 N HN 0.134 nan 8.380 nan 0.000 0.449 46 D N -0.856 119.579 120.400 0.059 0.000 2.340 46 D HA 0.117 4.758 4.640 0.002 0.000 0.220 46 D C -0.261 175.797 176.300 -0.404 0.000 1.039 46 D CA 0.327 54.258 54.000 -0.116 0.000 0.866 46 D CB 0.173 40.950 40.800 -0.037 0.000 0.913 46 D HN 0.126 nan 8.370 nan 0.000 0.523 47 F N -0.649 119.203 119.950 -0.164 0.000 2.611 47 F HA 0.691 5.219 4.527 0.002 0.000 0.324 47 F C 0.929 176.593 175.800 -0.227 0.000 1.061 47 F CA -0.818 57.006 58.000 -0.294 0.000 0.954 47 F CB 2.403 41.081 39.000 -0.536 0.000 1.301 47 F HN -0.200 nan 8.300 nan 0.000 0.482 48 G N 0.385 109.164 108.800 -0.034 0.000 2.606 48 G HA2 0.596 4.557 3.960 0.002 0.000 0.300 48 G HA3 0.596 4.557 3.960 0.002 0.000 0.300 48 G C -2.258 172.848 174.900 0.342 0.000 1.360 48 G CA -0.916 44.311 45.100 0.212 0.000 0.783 48 G HN 0.538 nan 8.290 nan 0.000 0.484 49 L N 0.217 121.653 121.223 0.355 0.000 2.309 49 L HA 0.724 5.065 4.340 0.002 0.000 0.282 49 L C -0.982 175.965 176.870 0.128 0.000 1.036 49 L CA -0.740 54.234 54.840 0.223 0.000 0.806 49 L CB 1.687 43.803 42.059 0.095 0.000 1.220 49 L HN 0.489 nan 8.230 nan 0.000 0.429 50 F N 3.679 123.476 119.950 -0.255 0.000 2.569 50 F HA 0.576 5.104 4.527 0.002 0.000 0.312 50 F C -1.399 174.184 175.800 -0.362 0.000 1.109 50 F CA -0.672 56.985 58.000 -0.571 0.000 0.919 50 F CB 1.428 39.796 39.000 -1.054 0.000 1.211 50 F HN 0.139 nan 8.300 nan 0.000 0.446 51 L N 5.908 126.563 121.223 -0.946 0.000 2.276 51 L HA 0.447 4.789 4.340 0.002 0.000 0.286 51 L C 0.071 176.382 176.870 -0.932 0.000 1.024 51 L CA -0.751 53.682 54.840 -0.677 0.000 0.826 51 L CB 1.398 43.188 42.059 -0.448 0.000 1.211 51 L HN 0.747 nan 8.230 nan 0.000 0.422 52 S N 1.416 116.808 115.700 -0.514 0.000 2.624 52 S HA 0.414 4.886 4.470 0.002 0.000 0.263 52 S C -0.620 173.864 174.600 -0.193 0.000 1.287 52 S CA -0.728 57.303 58.200 -0.282 0.000 0.990 52 S CB 2.212 65.437 63.200 0.042 0.000 0.950 52 S HN 0.672 nan 8.310 nan 0.000 0.561 53 D N -1.264 119.079 120.400 -0.095 0.000 2.756 53 D HA 0.196 4.837 4.640 0.002 0.000 0.226 53 D C -0.207 176.083 176.300 -0.017 0.000 1.186 53 D CA -0.443 53.517 54.000 -0.066 0.000 0.845 53 D CB 2.222 42.977 40.800 -0.075 0.000 1.610 53 D HN 0.466 nan 8.370 nan 0.000 0.465 54 D N 0.362 120.754 120.400 -0.013 0.000 2.158 54 D HA -0.149 4.492 4.640 0.002 0.000 0.197 54 D C 0.210 176.514 176.300 0.008 0.000 0.995 54 D CA 1.184 55.184 54.000 0.001 0.000 0.846 54 D CB 0.208 41.007 40.800 -0.001 0.000 0.941 54 D HN 0.362 nan 8.370 nan 0.000 0.456 55 D N -0.193 120.210 120.400 0.005 0.000 2.352 55 D HA 0.046 4.687 4.640 0.002 0.000 0.245 55 D C -1.718 174.596 176.300 0.022 0.000 1.224 55 D CA -1.992 52.015 54.000 0.013 0.000 0.879 55 D CB 1.630 42.435 40.800 0.009 0.000 1.057 55 D HN -0.067 nan 8.370 nan 0.000 0.491 56 P HA -0.169 nan 4.420 nan 0.000 0.217 56 P C 1.002 178.344 177.300 0.069 0.000 1.148 56 P CA 1.262 64.399 63.100 0.062 0.000 0.834 56 P CB 0.279 32.009 31.700 0.051 0.000 0.783 57 K N -0.227 120.200 120.400 0.046 0.000 2.211 57 K HA -0.133 4.188 4.320 0.002 0.000 0.204 57 K C 1.534 178.156 176.600 0.037 0.000 1.047 57 K CA 1.207 57.520 56.287 0.043 0.000 0.935 57 K CB -0.194 32.325 32.500 0.031 0.000 0.728 57 K HN 0.258 nan 8.250 nan 0.000 0.452 58 K N 0.200 120.609 120.400 0.015 0.000 2.374 58 K HA 0.083 4.404 4.320 0.002 0.000 0.196 58 K C 0.715 177.267 176.600 -0.081 0.000 1.023 58 K CA -0.217 56.061 56.287 -0.016 0.000 1.103 58 K CB 0.986 33.474 32.500 -0.020 0.000 0.848 58 K HN 0.056 nan 8.250 nan 0.000 0.528 59 G N 2.188 110.935 108.800 -0.088 0.000 2.483 59 G HA2 0.384 4.345 3.960 0.002 0.000 0.248 59 G HA3 0.384 4.345 3.960 0.002 0.000 0.248 59 G C -0.109 174.550 174.900 -0.403 0.000 1.248 59 G CA -0.406 44.457 45.100 -0.395 0.000 0.838 59 G HN 0.267 nan 8.290 nan 0.000 0.566 60 I N -1.987 118.140 120.570 -0.738 0.000 2.647 60 I HA 0.557 4.729 4.170 0.002 0.000 0.295 60 I C -1.265 174.579 176.117 -0.456 0.000 1.078 60 I CA -1.556 59.533 61.300 -0.352 0.000 1.048 60 I CB 2.094 40.014 38.000 -0.135 0.000 1.239 60 I HN 0.441 nan 8.210 nan 0.000 0.421 61 W N 5.182 126.494 121.300 0.020 0.000 2.315 61 W HA 0.591 5.253 4.660 0.002 0.000 0.316 61 W C -0.339 176.139 176.519 -0.068 0.000 1.211 61 W CA -0.504 56.878 57.345 0.061 0.000 1.201 61 W CB 1.201 30.727 29.460 0.110 0.000 1.184 61 W HN 0.273 nan 8.180 nan 0.000 0.544 62 L N 3.082 124.344 121.223 0.064 0.000 2.371 62 L HA 0.249 4.590 4.340 0.002 0.000 0.272 62 L C 0.497 177.423 176.870 0.093 0.000 1.124 62 L CA -0.719 54.011 54.840 -0.182 0.000 0.816 62 L CB 0.443 42.238 42.059 -0.440 0.000 1.129 62 L HN 0.386 nan 8.230 nan 0.000 0.448 63 E N 1.090 121.403 120.200 0.188 0.000 2.338 63 E HA 0.151 4.502 4.350 0.002 0.000 0.272 63 E C 0.608 177.292 176.600 0.140 0.000 1.029 63 E CA -0.124 56.367 56.400 0.151 0.000 0.872 63 E CB 1.621 31.386 29.700 0.109 0.000 1.015 63 E HN 0.745 nan 8.360 nan 0.000 0.417 64 A N 3.427 126.327 122.820 0.134 0.000 1.940 64 A HA -0.154 4.167 4.320 0.002 0.000 0.219 64 A C 1.920 179.671 177.584 0.277 0.000 1.176 64 A CA 1.878 54.037 52.037 0.203 0.000 0.631 64 A CB -0.538 18.570 19.000 0.179 0.000 0.814 64 A HN 0.731 nan 8.150 nan 0.000 0.446 65 G N -1.214 107.695 108.800 0.182 0.000 2.985 65 G HA2 0.201 4.162 3.960 0.002 0.000 0.209 65 G HA3 0.201 4.162 3.960 0.002 0.000 0.209 65 G C 0.533 175.483 174.900 0.083 0.000 1.165 65 G CA -0.209 44.996 45.100 0.175 0.000 0.776 65 G HN 0.260 nan 8.290 nan 0.000 0.541 66 K N 0.650 121.081 120.400 0.052 0.000 2.098 66 K HA 0.622 4.943 4.320 0.002 0.000 0.261 66 K C 0.170 176.806 176.600 0.060 0.000 0.987 66 K CA -0.550 55.720 56.287 -0.029 0.000 0.916 66 K CB 1.762 34.199 32.500 -0.106 0.000 1.039 66 K HN 0.041 nan 8.250 nan 0.000 0.455 67 A N 2.187 125.040 122.820 0.054 0.000 2.351 67 A HA 0.217 4.538 4.320 0.002 0.000 0.257 67 A C 1.524 179.218 177.584 0.183 0.000 1.087 67 A CA -0.341 51.745 52.037 0.082 0.000 0.798 67 A CB 0.045 19.084 19.000 0.065 0.000 1.033 67 A HN 0.768 nan 8.150 nan 0.000 0.488 68 L N 0.497 121.793 121.223 0.122 0.000 2.081 68 L HA -0.211 4.131 4.340 0.002 0.000 0.212 68 L C 1.962 178.957 176.870 0.208 0.000 1.080 68 L CA 1.885 56.815 54.840 0.149 0.000 0.754 68 L CB -0.516 41.534 42.059 -0.015 0.000 0.893 68 L HN 0.947 nan 8.230 nan 0.000 0.433 69 D N -1.475 119.004 120.400 0.132 0.000 2.363 69 D HA -0.249 4.392 4.640 0.002 0.000 0.220 69 D C 1.932 178.271 176.300 0.065 0.000 0.994 69 D CA 0.378 54.432 54.000 0.089 0.000 0.890 69 D CB -0.510 40.322 40.800 0.054 0.000 0.906 69 D HN 0.427 nan 8.370 nan 0.000 0.530 70 Y N 0.719 120.976 120.300 -0.072 0.000 2.256 70 Y HA -0.220 4.331 4.550 0.002 0.000 0.288 70 Y C 0.999 176.684 175.900 -0.359 0.000 1.155 70 Y CA 1.469 59.417 58.100 -0.253 0.000 1.203 70 Y CB -0.304 37.904 38.460 -0.420 0.000 0.980 70 Y HN -0.086 nan 8.280 nan 0.000 0.530 71 Y N -0.030 120.322 120.300 0.086 0.000 2.471 71 Y HA 0.062 4.613 4.550 0.002 0.000 0.286 71 Y C 0.757 176.621 175.900 -0.060 0.000 1.188 71 Y CA 0.192 58.292 58.100 0.001 0.000 1.286 71 Y CB -0.197 38.302 38.460 0.065 0.000 1.072 71 Y HN 0.089 nan 8.280 nan 0.000 0.517 72 M N -1.308 118.300 119.600 0.013 0.000 2.751 72 M HA -0.274 4.207 4.480 0.002 0.000 0.199 72 M C -0.508 175.807 176.300 0.026 0.000 0.550 72 M CA 0.538 55.835 55.300 -0.006 0.000 0.640 72 M CB -2.692 29.882 32.600 -0.043 0.000 2.351 72 M HN 0.191 nan 8.290 nan 0.000 0.613 73 L N 0.821 122.079 121.223 0.058 0.000 2.514 73 L HA 0.125 4.466 4.340 0.002 0.000 0.280 73 L C 1.130 178.017 176.870 0.028 0.000 1.223 73 L CA 0.838 55.701 54.840 0.038 0.000 0.864 73 L CB 0.293 42.372 42.059 0.034 0.000 1.118 73 L HN 0.285 nan 8.230 nan 0.000 0.494 74 R N 1.302 121.815 120.500 0.022 0.000 2.836 74 R HA 0.348 4.689 4.340 0.002 0.000 0.269 74 R C -0.887 175.430 176.300 0.029 0.000 1.010 74 R CA -1.288 54.826 56.100 0.023 0.000 0.930 74 R CB 1.051 31.358 30.300 0.013 0.000 1.218 74 R HN 0.471 nan 8.270 nan 0.000 0.473 75 N N 0.683 119.402 118.700 0.031 0.000 2.357 75 N HA 0.008 4.750 4.740 0.002 0.000 0.257 75 N C 1.085 176.612 175.510 0.028 0.000 1.250 75 N CA 1.852 54.923 53.050 0.035 0.000 0.862 75 N CB 0.659 39.163 38.487 0.028 0.000 1.066 75 N HN 0.898 nan 8.380 nan 0.000 0.468 76 G N 1.304 110.124 108.800 0.033 0.000 2.225 76 G HA2 -0.263 3.699 3.960 0.002 0.000 0.254 76 G HA3 -0.263 3.699 3.960 0.002 0.000 0.254 76 G C -0.092 174.820 174.900 0.021 0.000 0.988 76 G CA 0.130 45.245 45.100 0.025 0.000 0.625 76 G HN 0.598 nan 8.290 nan 0.000 0.527 77 D N 1.035 121.446 120.400 0.020 0.000 2.368 77 D HA 0.502 5.143 4.640 0.002 0.000 0.240 77 D C 0.618 176.927 176.300 0.014 0.000 1.169 77 D CA 0.811 54.816 54.000 0.008 0.000 0.906 77 D CB 0.774 41.573 40.800 -0.002 0.000 1.187 77 D HN 0.128 nan 8.370 nan 0.000 0.435 78 T N 1.690 116.244 114.554 -0.000 0.000 2.823 78 T HA 0.517 4.868 4.350 0.002 0.000 0.279 78 T C 0.203 174.893 174.700 -0.017 0.000 0.998 78 T CA -0.614 61.490 62.100 0.007 0.000 0.994 78 T CB 0.846 69.719 68.868 0.008 0.000 0.960 78 T HN 0.109 nan 8.240 nan 0.000 0.448 79 M N 2.455 122.056 119.600 0.002 0.000 2.393 79 M HA 0.395 4.876 4.480 0.002 0.000 0.316 79 M C -0.276 176.053 176.300 0.050 0.000 1.087 79 M CA -0.719 54.571 55.300 -0.016 0.000 0.937 79 M CB 2.325 34.901 32.600 -0.042 0.000 1.668 79 M HN 0.509 nan 8.290 nan 0.000 0.438 80 E N 1.613 121.851 120.200 0.064 0.000 2.227 80 E HA 0.182 4.533 4.350 0.002 0.000 0.282 80 E C -1.582 175.136 176.600 0.196 0.000 1.015 80 E CA -0.437 56.038 56.400 0.125 0.000 0.823 80 E CB 1.602 31.373 29.700 0.118 0.000 1.081 80 E HN 0.437 nan 8.360 nan 0.000 0.396 81 Y N 4.296 124.670 120.300 0.124 0.000 2.535 81 Y HA 0.189 4.740 4.550 0.002 0.000 0.349 81 Y C -0.269 175.792 175.900 0.268 0.000 0.992 81 Y CA -0.308 57.909 58.100 0.194 0.000 1.248 81 Y CB 0.270 38.821 38.460 0.152 0.000 1.124 81 Y HN 0.393 nan 8.280 nan 0.000 0.520 82 R N 5.173 125.703 120.500 0.051 0.000 2.807 82 R HA 0.394 4.735 4.340 0.002 0.000 0.276 82 R C -1.172 175.133 176.300 0.009 0.000 0.979 82 R CA -1.079 55.073 56.100 0.087 0.000 0.928 82 R CB 1.253 31.521 30.300 -0.052 0.000 1.191 82 R HN 0.623 nan 8.270 nan 0.000 0.471 83 K N 2.861 123.115 120.400 -0.243 0.000 2.379 83 K HA 0.043 4.364 4.320 0.002 0.000 0.284 83 K C 0.181 176.521 176.600 -0.434 0.000 1.044 83 K CA 0.141 55.894 56.287 -0.890 0.000 0.974 83 K CB 0.866 32.889 32.500 -0.796 0.000 0.962 83 K HN 0.567 nan 8.250 nan 0.000 0.474 84 K N 1.978 121.997 120.400 -0.635 0.000 2.116 84 K HA -0.039 4.282 4.320 0.002 0.000 0.203 84 K C 0.260 176.595 176.600 -0.442 0.000 1.052 84 K CA 0.771 56.628 56.287 -0.717 0.000 0.952 84 K CB 0.211 32.186 32.500 -0.875 0.000 0.729 84 K HN 0.591 nan 8.250 nan 0.000 0.446 85 Q N 1.917 121.475 119.800 -0.403 0.000 2.311 85 Q HA 0.041 4.382 4.340 0.002 0.000 0.272 85 Q C -0.199 175.677 176.000 -0.208 0.000 1.012 85 Q CA 0.670 56.309 55.803 -0.274 0.000 0.891 85 Q CB 1.028 29.625 28.738 -0.235 0.000 1.201 85 Q HN 0.326 nan 8.270 nan 0.000 0.391 86 R N 1.710 122.115 120.500 -0.157 0.000 2.774 86 R HA 0.684 5.025 4.340 0.002 0.000 0.272 86 R C -2.899 173.347 176.300 -0.090 0.000 1.000 86 R CA -2.089 53.943 56.100 -0.112 0.000 0.906 86 R CB 1.544 31.788 30.300 -0.095 0.000 1.227 86 R HN 0.225 nan 8.270 nan 0.000 0.468 87 P HA 0.197 nan 4.420 nan 0.000 0.297 87 P C -1.316 175.952 177.300 -0.053 0.000 1.319 87 P CA -0.602 62.464 63.100 -0.057 0.000 0.810 87 P CB 1.368 33.042 31.700 -0.042 0.000 0.947 88 L N 4.193 125.381 121.223 -0.057 0.000 2.305 88 L HA 0.421 4.762 4.340 0.002 0.000 0.284 88 L C -0.058 176.785 176.870 -0.046 0.000 1.013 88 L CA -0.556 54.250 54.840 -0.057 0.000 0.819 88 L CB 1.272 43.289 42.059 -0.070 0.000 1.227 88 L HN 0.169 nan 8.230 nan 0.000 0.417 89 K N 6.804 127.181 120.400 -0.038 0.000 2.338 89 K HA 0.409 4.730 4.320 0.002 0.000 0.290 89 K C -0.896 175.687 176.600 -0.029 0.000 1.069 89 K CA -0.072 56.198 56.287 -0.028 0.000 0.941 89 K CB 0.542 33.031 32.500 -0.017 0.000 1.023 89 K HN 0.487 nan 8.250 nan 0.000 0.477 90 I N 3.201 123.756 120.570 -0.026 0.000 2.406 90 I HA 0.255 4.426 4.170 0.002 0.000 0.290 90 I C 0.238 176.350 176.117 -0.008 0.000 0.999 90 I CA -0.761 60.527 61.300 -0.020 0.000 1.124 90 I CB 1.554 39.539 38.000 -0.026 0.000 1.289 90 I HN 0.517 nan 8.210 nan 0.000 0.441 91 R N 6.233 126.734 120.500 0.002 0.000 2.296 91 R HA 0.288 4.629 4.340 0.002 0.000 0.323 91 R C 0.076 176.388 176.300 0.019 0.000 1.067 91 R CA -0.468 55.638 56.100 0.011 0.000 0.946 91 R CB 0.602 30.912 30.300 0.016 0.000 0.991 91 R HN 0.462 nan 8.270 nan 0.000 0.448 92 M N 4.264 123.873 119.600 0.014 0.000 2.103 92 M HA -0.005 4.476 4.480 0.002 0.000 0.291 92 M C 1.590 177.914 176.300 0.041 0.000 1.216 92 M CA 0.228 55.541 55.300 0.020 0.000 1.132 92 M CB 0.145 32.750 32.600 0.008 0.000 1.396 92 M HN 0.662 nan 8.290 nan 0.000 0.479 93 L N 0.716 121.974 121.223 0.058 0.000 2.079 93 L HA -0.232 4.109 4.340 0.002 0.000 0.210 93 L C 1.552 178.453 176.870 0.052 0.000 1.081 93 L CA 1.287 56.171 54.840 0.074 0.000 0.752 93 L CB -0.819 41.301 42.059 0.102 0.000 0.896 93 L HN 0.724 nan 8.230 nan 0.000 0.433 94 D N -0.492 119.931 120.400 0.038 0.000 2.336 94 D HA 0.035 4.677 4.640 0.002 0.000 0.229 94 D C 1.478 177.790 176.300 0.021 0.000 1.061 94 D CA 0.733 54.749 54.000 0.027 0.000 0.875 94 D CB 0.108 40.921 40.800 0.021 0.000 0.904 94 D HN 0.304 nan 8.370 nan 0.000 0.525 95 G N -0.007 108.806 108.800 0.023 0.000 2.225 95 G HA2 -0.303 3.658 3.960 0.002 0.000 0.254 95 G HA3 -0.303 3.658 3.960 0.002 0.000 0.254 95 G C 0.598 175.505 174.900 0.011 0.000 0.988 95 G CA 0.643 45.753 45.100 0.017 0.000 0.625 95 G HN 0.813 nan 8.290 nan 0.000 0.527 96 T N -1.487 113.072 114.554 0.009 0.000 2.828 96 T HA 0.615 4.966 4.350 0.002 0.000 0.290 96 T C 0.119 174.820 174.700 0.002 0.000 1.019 96 T CA -0.034 62.068 62.100 0.004 0.000 1.031 96 T CB 2.403 71.272 68.868 0.002 0.000 1.001 96 T HN 0.878 nan 8.240 nan 0.000 0.531 97 V N 2.027 121.941 119.914 -0.001 0.000 2.409 97 V HA 0.462 4.583 4.120 0.002 0.000 0.291 97 V C 0.142 176.231 176.094 -0.009 0.000 1.020 97 V CA -0.853 61.444 62.300 -0.004 0.000 0.848 97 V CB 1.248 33.069 31.823 -0.003 0.000 0.990 97 V HN 0.850 nan 8.190 nan 0.000 0.430 98 K N 2.212 122.603 120.400 -0.014 0.000 2.156 98 K HA 0.665 4.986 4.320 0.002 0.000 0.254 98 K C -0.524 176.061 176.600 -0.024 0.000 0.950 98 K CA -0.582 55.693 56.287 -0.019 0.000 0.849 98 K CB 2.005 34.491 32.500 -0.024 0.000 1.100 98 K HN 0.616 nan 8.250 nan 0.000 0.434 99 T N 3.080 117.618 114.554 -0.025 0.000 2.788 99 T HA 0.458 4.809 4.350 0.002 0.000 0.296 99 T C -0.612 174.067 174.700 -0.036 0.000 1.009 99 T CA -0.501 61.581 62.100 -0.029 0.000 0.949 99 T CB 0.161 69.014 68.868 -0.024 0.000 0.946 99 T HN 0.268 nan 8.240 nan 0.000 0.453 100 I N 3.514 124.057 120.570 -0.045 0.000 2.569 100 I HA 0.428 4.599 4.170 0.002 0.000 0.296 100 I C -0.166 175.913 176.117 -0.063 0.000 1.028 100 I CA -0.827 60.441 61.300 -0.053 0.000 1.082 100 I CB 1.883 39.849 38.000 -0.056 0.000 1.264 100 I HN 0.351 nan 8.210 nan 0.000 0.429 101 M N 6.383 125.942 119.600 -0.068 0.000 2.146 101 M HA 0.410 4.891 4.480 0.002 0.000 0.352 101 M C -0.371 175.870 176.300 -0.098 0.000 1.343 101 M CA -0.324 54.926 55.300 -0.083 0.000 1.115 101 M CB 0.466 33.018 32.600 -0.080 0.000 1.657 101 M HN 0.411 nan 8.290 nan 0.000 0.471 102 V N 0.247 120.093 119.914 -0.113 0.000 3.040 102 V HA 0.643 4.764 4.120 0.002 0.000 0.312 102 V C -0.764 175.227 176.094 -0.171 0.000 1.115 102 V CA -1.062 61.160 62.300 -0.130 0.000 0.998 102 V CB 2.433 34.187 31.823 -0.116 0.000 1.042 102 V HN 0.707 nan 8.190 nan 0.000 0.433 103 D N 1.665 121.947 120.400 -0.196 0.000 2.396 103 D HA 0.215 4.856 4.640 0.002 0.000 0.225 103 D C 0.622 176.749 176.300 -0.288 0.000 1.121 103 D CA 0.115 53.948 54.000 -0.279 0.000 0.853 103 D CB 1.504 42.142 40.800 -0.270 0.000 1.043 103 D HN 0.833 nan 8.370 nan 0.000 0.500 104 D N 1.881 122.094 120.400 -0.311 0.000 2.311 104 D HA -0.187 4.454 4.640 0.002 0.000 0.212 104 D C 1.517 177.704 176.300 -0.188 0.000 0.972 104 D CA 1.496 55.395 54.000 -0.168 0.000 0.887 104 D CB 0.387 41.198 40.800 0.017 0.000 0.915 104 D HN 0.322 nan 8.370 nan 0.000 0.497 105 S N -1.569 113.811 115.700 -0.534 0.000 2.558 105 S HA 0.082 4.553 4.470 0.002 0.000 0.217 105 S C 0.847 175.362 174.600 -0.141 0.000 0.975 105 S CA -0.320 57.649 58.200 -0.384 0.000 0.912 105 S CB 0.171 62.979 63.200 -0.654 0.000 0.776 105 S HN -0.100 nan 8.310 nan 0.000 0.526 106 K N 3.390 123.695 120.400 -0.159 0.000 2.118 106 K HA 0.316 4.637 4.320 0.002 0.000 0.264 106 K C 0.695 177.252 176.600 -0.071 0.000 1.000 106 K CA -0.071 56.151 56.287 -0.107 0.000 0.929 106 K CB 0.973 33.394 32.500 -0.131 0.000 1.021 106 K HN 0.482 nan 8.250 nan 0.000 0.463 107 T N -2.481 112.040 114.554 -0.055 0.000 2.802 107 T HA 0.054 4.405 4.350 0.002 0.000 0.305 107 T C 1.633 176.273 174.700 -0.100 0.000 1.053 107 T CA -0.642 61.424 62.100 -0.057 0.000 1.058 107 T CB 0.409 69.261 68.868 -0.027 0.000 0.988 107 T HN 0.140 nan 8.240 nan 0.000 0.539 108 V N 1.823 121.644 119.914 -0.156 0.000 2.332 108 V HA -0.197 3.924 4.120 0.002 0.000 0.248 108 V C 3.044 179.035 176.094 -0.171 0.000 1.055 108 V CA 2.510 64.653 62.300 -0.261 0.000 1.038 108 V CB -1.603 29.896 31.823 -0.540 0.000 0.651 108 V HN 1.105 nan 8.190 nan 0.000 0.450 109 T N -0.227 114.292 114.554 -0.060 0.000 2.635 109 T HA -0.229 4.123 4.350 0.002 0.000 0.267 109 T C 1.688 176.374 174.700 -0.022 0.000 1.040 109 T CA 1.893 64.025 62.100 0.053 0.000 1.156 109 T CB -0.444 68.490 68.868 0.109 0.000 0.863 109 T HN 0.500 nan 8.240 nan 0.000 0.430 110 D N 0.708 121.075 120.400 -0.056 0.000 2.144 110 D HA -0.023 4.618 4.640 0.002 0.000 0.199 110 D C 2.087 178.319 176.300 -0.112 0.000 0.984 110 D CA 1.002 54.946 54.000 -0.093 0.000 0.834 110 D CB -0.275 40.475 40.800 -0.083 0.000 0.955 110 D HN 0.407 nan 8.370 nan 0.000 0.465 111 M N -0.175 119.361 119.600 -0.106 0.000 2.132 111 M HA -0.105 4.376 4.480 0.002 0.000 0.263 111 M C 2.205 178.447 176.300 -0.096 0.000 1.065 111 M CA 0.660 55.894 55.300 -0.110 0.000 1.122 111 M CB -0.173 32.357 32.600 -0.116 0.000 1.365 111 M HN 0.008 nan 8.290 nan 0.000 0.411 112 L N 0.675 121.855 121.223 -0.071 0.000 2.081 112 L HA -0.212 4.129 4.340 0.002 0.000 0.212 112 L C 2.244 179.078 176.870 -0.060 0.000 1.080 112 L CA 1.923 56.749 54.840 -0.022 0.000 0.754 112 L CB -0.369 41.741 42.059 0.084 0.000 0.893 112 L HN 0.276 nan 8.230 nan 0.000 0.433 113 M N -1.518 117.987 119.600 -0.159 0.000 2.117 113 M HA -0.188 4.293 4.480 0.002 0.000 0.262 113 M C 2.040 178.236 176.300 -0.174 0.000 1.065 113 M CA 2.222 57.338 55.300 -0.306 0.000 1.114 113 M CB -0.658 31.641 32.600 -0.501 0.000 1.361 113 M HN 0.280 nan 8.290 nan 0.000 0.408 114 T N 1.128 115.598 114.554 -0.139 0.000 2.674 114 T HA -0.102 4.249 4.350 0.002 0.000 0.265 114 T C 1.758 176.404 174.700 -0.090 0.000 1.039 114 T CA 1.370 63.405 62.100 -0.108 0.000 1.150 114 T CB -0.382 68.423 68.868 -0.105 0.000 0.864 114 T HN 0.285 nan 8.240 nan 0.000 0.427 115 I N 0.870 121.388 120.570 -0.087 0.000 2.118 115 I HA -0.251 3.920 4.170 0.002 0.000 0.241 115 I C 2.768 178.835 176.117 -0.084 0.000 1.070 115 I CA 1.090 62.343 61.300 -0.079 0.000 1.327 115 I CB -0.552 37.404 38.000 -0.072 0.000 1.034 115 I HN 0.333 nan 8.210 nan 0.000 0.405 116 C N 0.682 119.929 119.300 -0.088 0.000 2.401 116 C HA -0.199 4.262 4.460 0.002 0.000 0.276 116 C C 3.175 178.121 174.990 -0.073 0.000 1.233 116 C CA 0.998 59.954 59.018 -0.103 0.000 1.753 116 C CB -1.362 26.341 27.740 -0.062 0.000 2.029 116 C HN 0.631 nan 8.230 nan 0.000 0.478 117 A N -0.000 122.784 122.820 -0.060 0.000 1.930 117 A HA -0.181 4.140 4.320 0.002 0.000 0.217 117 A C 2.205 179.761 177.584 -0.047 0.000 1.175 117 A CA 1.648 53.658 52.037 -0.046 0.000 0.627 117 A CB -0.555 18.415 19.000 -0.050 0.000 0.815 117 A HN 0.624 nan 8.150 nan 0.000 0.443 118 R N 0.079 120.547 120.500 -0.054 0.000 2.081 118 R HA -0.064 4.277 4.340 0.002 0.000 0.235 118 R C 1.814 178.086 176.300 -0.046 0.000 1.131 118 R CA 1.705 57.776 56.100 -0.048 0.000 0.960 118 R CB -0.401 29.868 30.300 -0.051 0.000 0.856 118 R HN 0.746 nan 8.270 nan 0.000 0.436 119 I N -3.180 117.356 120.570 -0.057 0.000 3.749 119 I HA 0.335 4.506 4.170 0.002 0.000 0.314 119 I C 0.565 176.652 176.117 -0.050 0.000 1.267 119 I CA 0.650 61.917 61.300 -0.055 0.000 1.169 119 I CB 0.360 38.319 38.000 -0.069 0.000 1.009 119 I HN 0.289 nan 8.210 nan 0.000 0.444 120 G N 2.245 111.019 108.800 -0.043 0.000 2.132 120 G HA2 -0.231 3.731 3.960 0.002 0.000 0.234 120 G HA3 -0.231 3.731 3.960 0.002 0.000 0.234 120 G C -0.082 174.801 174.900 -0.027 0.000 0.989 120 G CA 0.071 45.154 45.100 -0.029 0.000 0.676 120 G HN 0.484 nan 8.290 nan 0.000 0.522 121 I N 1.653 122.192 120.570 -0.050 0.000 2.321 121 I HA 0.351 4.523 4.170 0.002 0.000 0.291 121 I C 1.786 177.907 176.117 0.007 0.000 0.998 121 I CA 0.088 61.361 61.300 -0.045 0.000 1.227 121 I CB 1.642 39.535 38.000 -0.178 0.000 1.368 121 I HN 0.232 nan 8.210 nan 0.000 0.466 122 T N 0.733 115.314 114.554 0.045 0.000 3.031 122 T HA 0.055 4.406 4.350 0.002 0.000 0.254 122 T C 0.945 175.714 174.700 0.115 0.000 1.060 122 T CA 0.292 62.436 62.100 0.074 0.000 1.135 122 T CB -0.177 68.722 68.868 0.052 0.000 0.896 122 T HN 0.355 nan 8.240 nan 0.000 0.472 123 N N 2.636 121.397 118.700 0.101 0.000 3.178 123 N HA 0.183 4.925 4.740 0.002 0.000 0.300 123 N C 0.780 176.357 175.510 0.112 0.000 1.242 123 N CA -0.144 52.944 53.050 0.064 0.000 1.192 123 N CB -0.103 38.427 38.487 0.071 0.000 1.463 123 N HN 0.768 nan 8.380 nan 0.000 0.539 124 H N -0.896 118.246 119.070 0.120 0.000 2.489 124 H HA -0.081 4.476 4.556 0.002 0.000 0.293 124 H C 0.870 176.320 175.328 0.204 0.000 1.066 124 H CA 1.260 57.394 56.048 0.143 0.000 1.305 124 H CB 0.095 29.892 29.762 0.059 0.000 1.386 124 H HN 0.240 nan 8.280 nan 0.000 0.551 125 D N 0.921 121.058 120.400 -0.440 0.000 2.336 125 D HA -0.098 4.543 4.640 0.002 0.000 0.229 125 D C 0.799 177.059 176.300 -0.066 0.000 1.061 125 D CA 0.242 54.115 54.000 -0.211 0.000 0.875 125 D CB -0.323 40.300 40.800 -0.295 0.000 0.904 125 D HN 0.711 nan 8.370 nan 0.000 0.525 126 E N -1.134 119.064 120.200 -0.003 0.000 2.476 126 E HA 0.104 4.455 4.350 0.002 0.000 0.196 126 E C -0.535 175.859 176.600 -0.344 0.000 1.029 126 E CA -0.131 56.181 56.400 -0.146 0.000 0.896 126 E CB 0.312 29.899 29.700 -0.189 0.000 1.012 126 E HN 0.341 nan 8.360 nan 0.000 0.475 127 Y N -0.142 120.177 120.300 0.032 0.000 2.598 127 Y HA 0.382 4.934 4.550 0.002 0.000 0.340 127 Y C 0.344 176.290 175.900 0.076 0.000 1.038 127 Y CA -0.929 57.211 58.100 0.066 0.000 1.100 127 Y CB 2.027 40.536 38.460 0.082 0.000 1.281 127 Y HN -0.164 nan 8.280 nan 0.000 0.488 128 S N 0.795 116.647 115.700 0.253 0.000 2.651 128 S HA 0.796 5.267 4.470 0.002 0.000 0.279 128 S C -1.829 172.961 174.600 0.317 0.000 1.148 128 S CA -0.944 57.405 58.200 0.248 0.000 0.837 128 S CB 1.263 64.465 63.200 0.005 0.000 1.138 128 S HN 0.579 nan 8.310 nan 0.000 0.478 129 L N 1.341 122.838 121.223 0.456 0.000 2.325 129 L HA 0.809 5.150 4.340 0.002 0.000 0.278 129 L C -1.014 175.955 176.870 0.165 0.000 1.023 129 L CA -1.015 53.941 54.840 0.193 0.000 0.811 129 L CB 1.930 44.004 42.059 0.025 0.000 1.249 129 L HN 0.563 nan 8.230 nan 0.000 0.431 130 V N 2.397 122.369 119.914 0.097 0.000 2.735 130 V HA 0.469 4.590 4.120 0.002 0.000 0.310 130 V C -0.100 176.016 176.094 0.038 0.000 1.061 130 V CA -0.722 61.629 62.300 0.085 0.000 0.913 130 V CB 2.222 34.109 31.823 0.107 0.000 1.005 130 V HN 0.710 nan 8.190 nan 0.000 0.428 131 R N 1.714 122.229 120.500 0.025 0.000 2.546 131 R HA 0.364 4.705 4.340 0.002 0.000 0.266 131 R C 0.571 176.882 176.300 0.019 0.000 1.086 131 R CA -0.390 55.712 56.100 0.004 0.000 1.160 131 R CB 0.781 31.077 30.300 -0.007 0.000 1.138 131 R HN 0.819 nan 8.270 nan 0.000 0.567 132 E N 1.436 121.636 120.200 0.000 0.000 2.451 132 E HA 0.116 4.467 4.350 0.002 0.000 0.194 132 E C -0.827 175.772 176.600 -0.002 0.000 1.027 132 E CA -0.085 56.316 56.400 0.002 0.000 0.914 132 E CB 0.426 30.122 29.700 -0.007 0.000 1.054 132 E HN 0.189 nan 8.360 nan 0.000 0.461 174 L N 5.613 126.276 121.223 -0.933 0.000 2.305 174 L HA 0.279 4.620 4.340 0.002 0.000 0.284 174 L C 0.119 176.211 176.870 -1.297 0.000 1.013 174 L CA -0.861 53.457 54.840 -0.870 0.000 0.819 174 L CB 1.379 43.191 42.059 -0.411 0.000 1.227 174 L HN 0.336 nan 8.230 nan 0.000 0.417 175 D N 1.674 121.354 120.400 -1.200 0.000 2.363 175 D HA -0.027 4.614 4.640 0.002 0.000 0.263 175 D C 0.885 177.076 176.300 -0.183 0.000 1.258 175 D CA 0.259 53.880 54.000 -0.632 0.000 0.907 175 D CB 0.745 41.379 40.800 -0.277 0.000 1.107 175 D HN 0.376 nan 8.370 nan 0.000 0.495 176 H N 1.896 120.846 119.070 -0.201 0.000 2.555 176 H HA 0.170 4.727 4.556 0.002 0.000 0.269 176 H C 1.875 177.179 175.328 -0.041 0.000 0.988 176 H CA 0.943 56.932 56.048 -0.098 0.000 1.178 176 H CB 0.445 30.187 29.762 -0.033 0.000 1.373 176 H HN 0.523 nan 8.280 nan 0.000 0.588 177 G N -0.537 108.308 108.800 0.075 0.000 3.042 177 G HA2 0.061 4.022 3.960 0.002 0.000 0.212 177 G HA3 0.061 4.022 3.960 0.002 0.000 0.212 177 G C 0.558 175.472 174.900 0.023 0.000 1.166 177 G CA -0.259 44.873 45.100 0.053 0.000 0.767 177 G HN 0.196 nan 8.290 nan 0.000 0.546 178 R N -0.441 120.051 120.500 -0.014 0.000 2.902 178 R HA 0.553 4.894 4.340 0.002 0.000 0.258 178 R C 0.170 176.442 176.300 -0.047 0.000 1.071 178 R CA -0.512 55.578 56.100 -0.017 0.000 1.024 178 R CB 0.979 31.269 30.300 -0.016 0.000 1.184 178 R HN 0.144 nan 8.270 nan 0.000 0.492 179 T N -1.587 112.956 114.554 -0.017 0.000 2.882 179 T HA 0.211 4.562 4.350 0.002 0.000 0.287 179 T C 1.494 176.165 174.700 -0.048 0.000 1.014 179 T CA -0.666 61.419 62.100 -0.024 0.000 1.049 179 T CB 0.587 69.479 68.868 0.039 0.000 1.001 179 T HN 0.415 nan 8.240 nan 0.000 0.525 180 L N 0.596 121.781 121.223 -0.063 0.000 2.017 180 L HA -0.050 4.291 4.340 0.002 0.000 0.208 180 L C 3.185 180.037 176.870 -0.029 0.000 1.073 180 L CA 1.768 56.565 54.840 -0.073 0.000 0.745 180 L CB -0.601 41.408 42.059 -0.082 0.000 0.894 180 L HN 0.819 nan 8.230 nan 0.000 0.432 181 R N 1.182 121.691 120.500 0.014 0.000 2.083 181 R HA -0.240 4.102 4.340 0.002 0.000 0.237 181 R C 2.108 178.434 176.300 0.042 0.000 1.137 181 R CA 2.179 58.307 56.100 0.047 0.000 0.951 181 R CB -0.347 30.024 30.300 0.118 0.000 0.851 181 R HN 0.604 nan 8.270 nan 0.000 0.434 182 E N -0.095 120.132 120.200 0.045 0.000 2.418 182 E HA -0.180 4.171 4.350 0.002 0.000 0.197 182 E C 1.221 177.834 176.600 0.022 0.000 1.026 182 E CA 0.784 57.209 56.400 0.041 0.000 0.862 182 E CB 0.050 29.779 29.700 0.048 0.000 0.799 182 E HN 0.568 nan 8.360 nan 0.000 0.518 183 Q N -0.019 119.781 119.800 0.001 0.000 2.319 183 Q HA 0.163 4.504 4.340 0.002 0.000 0.202 183 Q C 0.687 176.685 176.000 -0.003 0.000 0.896 183 Q CA 0.299 56.097 55.803 -0.008 0.000 0.942 183 Q CB 0.995 29.703 28.738 -0.050 0.000 1.083 183 Q HN 0.537 nan 8.270 nan 0.000 0.510 184 G N 0.620 109.421 108.800 0.001 0.000 2.157 184 G HA2 -0.243 3.718 3.960 0.002 0.000 0.248 184 G HA3 -0.243 3.718 3.960 0.002 0.000 0.248 184 G C 0.189 175.079 174.900 -0.017 0.000 0.979 184 G CA -0.015 45.087 45.100 0.003 0.000 0.650 184 G HN 0.217 nan 8.290 nan 0.000 0.529 185 V N 1.299 121.190 119.914 -0.038 0.000 2.521 185 V HA 0.299 4.420 4.120 0.002 0.000 0.286 185 V C 0.836 176.882 176.094 -0.079 0.000 1.034 185 V CA 0.198 62.456 62.300 -0.070 0.000 1.045 185 V CB 1.083 32.854 31.823 -0.086 0.000 0.974 185 V HN 0.432 nan 8.190 nan 0.000 0.480 186 E N 3.261 123.382 120.200 -0.132 0.000 2.283 186 E HA 0.220 4.571 4.350 0.002 0.000 0.271 186 E C 0.564 177.040 176.600 -0.206 0.000 1.031 186 E CA -0.455 55.865 56.400 -0.133 0.000 0.868 186 E CB 1.348 30.985 29.700 -0.104 0.000 1.094 186 E HN 0.656 nan 8.360 nan 0.000 0.401 187 E N 0.814 120.968 120.200 -0.077 0.000 2.338 187 E HA -0.173 4.178 4.350 0.002 0.000 0.197 187 E C 1.471 178.039 176.600 -0.054 0.000 1.007 187 E CA 0.633 56.999 56.400 -0.057 0.000 0.849 187 E CB -0.047 29.645 29.700 -0.014 0.000 0.774 187 E HN 0.524 nan 8.360 nan 0.000 0.506 188 H N -0.090 118.966 119.070 -0.023 0.000 2.539 188 H HA 0.218 4.775 4.556 0.002 0.000 0.267 188 H C 0.111 175.427 175.328 -0.021 0.000 0.982 188 H CA -0.030 56.005 56.048 -0.022 0.000 1.146 188 H CB 0.032 29.782 29.762 -0.019 0.000 1.382 188 H HN 0.037 nan 8.280 nan 0.000 0.577 189 E N 1.857 121.779 120.200 -0.463 0.000 2.390 189 E HA 0.147 4.498 4.350 0.002 0.000 0.261 189 E C -0.355 176.173 176.600 -0.119 0.000 1.076 189 E CA -0.119 56.103 56.400 -0.295 0.000 0.905 189 E CB 0.984 30.506 29.700 -0.298 0.000 0.984 189 E HN 0.170 nan 8.360 nan 0.000 0.427 190 T N 2.788 117.304 114.554 -0.063 0.000 2.837 190 T HA 0.378 4.730 4.350 0.002 0.000 0.285 190 T C -0.049 174.627 174.700 -0.039 0.000 0.984 190 T CA -0.540 61.538 62.100 -0.038 0.000 1.049 190 T CB 0.394 69.254 68.868 -0.012 0.000 0.947 190 T HN 0.203 nan 8.240 nan 0.000 0.472 191 L N 2.896 124.098 121.223 -0.036 0.000 2.334 191 L HA 0.642 4.983 4.340 0.002 0.000 0.272 191 L C -0.404 176.466 176.870 0.001 0.000 1.020 191 L CA -1.221 53.605 54.840 -0.024 0.000 0.812 191 L CB 1.392 43.428 42.059 -0.039 0.000 1.264 191 L HN 0.422 nan 8.230 nan 0.000 0.439 192 L N 2.377 123.614 121.223 0.023 0.000 2.309 192 L HA 0.462 4.803 4.340 0.002 0.000 0.282 192 L C -0.706 176.206 176.870 0.070 0.000 1.036 192 L CA -0.325 54.541 54.840 0.043 0.000 0.806 192 L CB 1.509 43.599 42.059 0.052 0.000 1.220 192 L HN 0.435 nan 8.230 nan 0.000 0.429 193 L N 5.785 127.056 121.223 0.080 0.000 2.278 193 L HA 0.477 4.818 4.340 0.002 0.000 0.287 193 L C -0.365 176.618 176.870 0.189 0.000 1.072 193 L CA 0.432 55.350 54.840 0.129 0.000 0.819 193 L CB 0.203 42.314 42.059 0.086 0.000 1.176 193 L HN 0.779 nan 8.230 nan 0.000 0.435 194 R N 4.693 125.329 120.500 0.228 0.000 2.561 194 R HA 0.467 4.808 4.340 0.002 0.000 0.297 194 R C -0.712 175.683 176.300 0.158 0.000 0.969 194 R CA -0.872 55.337 56.100 0.182 0.000 0.879 194 R CB 1.205 31.583 30.300 0.130 0.000 1.178 194 R HN 0.711 nan 8.270 nan 0.000 0.445 195 R N 3.182 123.710 120.500 0.046 0.000 2.340 195 R HA 0.142 4.483 4.340 0.002 0.000 0.300 195 R C -0.435 175.805 176.300 -0.101 0.000 1.069 195 R CA -0.206 55.736 56.100 -0.264 0.000 0.984 195 R CB 0.749 30.872 30.300 -0.296 0.000 1.003 195 R HN 0.504 nan 8.270 nan 0.000 0.459 196 K N 3.328 123.645 120.400 -0.139 0.000 2.436 196 K HA -0.040 4.281 4.320 0.002 0.000 0.275 196 K C -0.374 176.274 176.600 0.081 0.000 0.999 196 K CA 0.281 56.567 56.287 -0.002 0.000 0.980 196 K CB 0.402 32.885 32.500 -0.028 0.000 0.919 196 K HN 0.347 nan 8.250 nan 0.000 0.484 197 F N 3.807 123.766 119.950 0.014 0.000 2.394 197 F HA 0.422 4.950 4.527 0.002 0.000 0.340 197 F C -0.857 175.020 175.800 0.128 0.000 1.105 197 F CA -0.934 57.092 58.000 0.044 0.000 1.124 197 F CB 0.586 39.598 39.000 0.019 0.000 1.145 197 F HN 0.394 nan 8.300 nan 0.000 0.505 198 F N 8.023 127.511 119.950 -0.769 0.000 2.573 198 F HA 0.499 5.027 4.527 0.002 0.000 0.316 198 F C -2.423 172.921 175.800 -0.760 0.000 1.148 198 F CA -1.209 56.442 58.000 -0.581 0.000 0.940 198 F CB 0.987 39.816 39.000 -0.285 0.000 1.214 198 F HN 0.480 nan 8.300 nan 0.000 0.448 199 Y N 4.639 123.932 120.300 -1.679 0.000 2.482 199 Y HA 0.622 5.173 4.550 0.002 0.000 0.334 199 Y C -1.522 173.801 175.900 -0.961 0.000 1.091 199 Y CA -0.343 56.958 58.100 -1.331 0.000 1.027 199 Y CB 1.843 39.898 38.460 -0.675 0.000 1.306 199 Y HN 0.794 nan 8.280 nan 0.000 0.446 200 S N 3.935 118.731 115.700 -1.507 0.000 2.550 200 S HA 0.836 5.307 4.470 0.002 0.000 0.270 200 S C -1.767 172.346 174.600 -0.812 0.000 1.145 200 S CA -0.520 57.210 58.200 -0.784 0.000 0.852 200 S CB 2.752 65.787 63.200 -0.276 0.000 1.119 200 S HN 0.823 nan 8.310 nan 0.000 0.465 201 D N -0.165 120.015 120.400 -0.366 0.000 2.895 201 D HA 0.226 4.867 4.640 0.002 0.000 0.320 201 D C 1.035 177.297 176.300 -0.064 0.000 1.249 201 D CA -0.375 53.509 54.000 -0.194 0.000 0.997 201 D CB -0.201 40.545 40.800 -0.091 0.000 1.430 201 D HN 0.577 nan 8.370 nan 0.000 0.558 202 Q N -0.241 119.544 119.800 -0.026 0.000 2.226 202 Q HA -0.054 4.288 4.340 0.002 0.000 0.204 202 Q C 0.834 176.842 176.000 0.013 0.000 0.975 202 Q CA 1.632 57.431 55.803 -0.005 0.000 0.866 202 Q CB -0.557 28.182 28.738 0.002 0.000 0.915 202 Q HN 0.492 nan 8.270 nan 0.000 0.440 203 N N -0.168 118.548 118.700 0.027 0.000 2.368 203 N HA 0.124 4.865 4.740 0.002 0.000 0.178 203 N C -0.327 175.219 175.510 0.059 0.000 1.021 203 N CA 0.378 53.455 53.050 0.045 0.000 0.875 203 N CB 1.131 39.644 38.487 0.042 0.000 1.020 203 N HN 0.020 nan 8.380 nan 0.000 0.433 204 V N 0.234 120.194 119.914 0.076 0.000 2.971 204 V HA 0.370 4.492 4.120 0.002 0.000 0.309 204 V C -1.969 174.172 176.094 0.078 0.000 1.130 204 V CA -0.693 61.665 62.300 0.096 0.000 0.964 204 V CB 2.310 34.214 31.823 0.135 0.000 1.029 204 V HN -0.031 nan 8.190 nan 0.000 0.427 205 D N 2.700 123.145 120.400 0.076 0.000 2.575 205 D HA 0.312 4.953 4.640 0.002 0.000 0.250 205 D C 0.910 177.271 176.300 0.102 0.000 1.279 205 D CA 0.364 54.403 54.000 0.066 0.000 0.925 205 D CB 2.308 43.145 40.800 0.061 0.000 1.261 205 D HN 0.647 nan 8.370 nan 0.000 0.567 206 S N 3.495 119.265 115.700 0.118 0.000 2.442 206 S HA -0.153 4.318 4.470 0.002 0.000 0.236 206 S C 1.414 176.112 174.600 0.164 0.000 1.007 206 S CA 0.608 58.910 58.200 0.170 0.000 0.965 206 S CB -0.076 63.245 63.200 0.203 0.000 0.773 206 S HN 0.507 nan 8.310 nan 0.000 0.504 207 R N 1.037 121.641 120.500 0.172 0.000 2.307 207 R HA 0.209 4.550 4.340 0.002 0.000 0.199 207 R C -0.047 176.298 176.300 0.076 0.000 1.000 207 R CA 0.790 56.964 56.100 0.124 0.000 1.023 207 R CB -0.133 30.232 30.300 0.109 0.000 0.908 207 R HN 0.353 nan 8.270 nan 0.000 0.473 208 D N 0.436 120.880 120.400 0.072 0.000 2.404 208 D HA 0.142 4.783 4.640 0.002 0.000 0.267 208 D C -1.878 174.449 176.300 0.046 0.000 1.194 208 D CA -2.540 51.490 54.000 0.049 0.000 0.910 208 D CB 1.479 42.306 40.800 0.045 0.000 1.090 208 D HN -0.161 nan 8.370 nan 0.000 0.511 209 P HA -0.132 nan 4.420 nan 0.000 0.216 209 P C 1.654 178.967 177.300 0.022 0.000 1.150 209 P CA 0.399 63.515 63.100 0.027 0.000 0.837 209 P CB 0.652 32.361 31.700 0.015 0.000 0.786 210 V N 0.514 120.440 119.914 0.020 0.000 2.270 210 V HA -0.246 3.875 4.120 0.002 0.000 0.245 210 V C 2.976 179.085 176.094 0.025 0.000 1.043 210 V CA 2.076 64.387 62.300 0.018 0.000 1.014 210 V CB -1.270 30.561 31.823 0.014 0.000 0.645 210 V HN 0.159 nan 8.190 nan 0.000 0.447 211 Q N -0.645 119.172 119.800 0.029 0.000 2.084 211 Q HA -0.248 4.093 4.340 0.002 0.000 0.202 211 Q C 2.277 178.305 176.000 0.047 0.000 0.978 211 Q CA 2.021 57.845 55.803 0.035 0.000 0.844 211 Q CB -0.234 28.526 28.738 0.036 0.000 0.898 211 Q HN 0.523 nan 8.270 nan 0.000 0.426 212 L N 1.555 122.809 121.223 0.051 0.000 2.043 212 L HA -0.223 4.118 4.340 0.002 0.000 0.212 212 L C 1.876 178.790 176.870 0.074 0.000 1.075 212 L CA 2.441 57.317 54.840 0.061 0.000 0.752 212 L CB -0.914 41.176 42.059 0.051 0.000 0.891 212 L HN 0.308 nan 8.230 nan 0.000 0.432 213 N N -1.035 117.701 118.700 0.060 0.000 2.244 213 N HA -0.157 4.584 4.740 0.002 0.000 0.183 213 N C 1.811 177.369 175.510 0.080 0.000 1.016 213 N CA 1.360 54.463 53.050 0.088 0.000 0.866 213 N CB -0.215 38.303 38.487 0.051 0.000 0.980 213 N HN 0.464 nan 8.380 nan 0.000 0.430 214 L N -0.353 120.898 121.223 0.046 0.000 2.017 214 L HA -0.146 4.195 4.340 0.002 0.000 0.208 214 L C 2.113 178.999 176.870 0.026 0.000 1.073 214 L CA 0.665 55.519 54.840 0.023 0.000 0.745 214 L CB -0.565 41.506 42.059 0.019 0.000 0.894 214 L HN 0.297 nan 8.230 nan 0.000 0.432 215 L N -0.883 120.375 121.223 0.058 0.000 2.093 215 L HA -0.237 4.104 4.340 0.002 0.000 0.208 215 L C 2.419 179.342 176.870 0.088 0.000 1.085 215 L CA 1.773 56.660 54.840 0.077 0.000 0.755 215 L CB -1.015 41.101 42.059 0.096 0.000 0.904 215 L HN 0.235 nan 8.230 nan 0.000 0.435 216 Y N -0.409 119.869 120.300 -0.037 0.000 2.114 216 Y HA -0.201 4.350 4.550 0.002 0.000 0.284 216 Y C 2.361 178.155 175.900 -0.178 0.000 1.143 216 Y CA 2.173 60.201 58.100 -0.120 0.000 1.135 216 Y CB -0.780 37.582 38.460 -0.163 0.000 0.980 216 Y HN -0.028 nan 8.280 nan 0.000 0.499 217 V N 1.255 120.941 119.914 -0.380 0.000 2.287 217 V HA -0.383 3.738 4.120 0.002 0.000 0.248 217 V C 2.513 178.425 176.094 -0.303 0.000 1.053 217 V CA 2.410 64.449 62.300 -0.435 0.000 1.027 217 V CB -0.980 30.722 31.823 -0.201 0.000 0.646 217 V HN 0.548 nan 8.190 nan 0.000 0.447 218 Q N -0.172 119.534 119.800 -0.156 0.000 2.061 218 Q HA -0.241 4.100 4.340 0.002 0.000 0.204 218 Q C 2.265 178.221 176.000 -0.072 0.000 0.984 218 Q CA 2.226 57.975 55.803 -0.090 0.000 0.846 218 Q CB -0.304 28.418 28.738 -0.027 0.000 0.902 218 Q HN 0.635 nan 8.270 nan 0.000 0.421 219 A N 1.157 123.962 122.820 -0.026 0.000 1.898 219 A HA -0.199 4.122 4.320 0.002 0.000 0.216 219 A C 2.139 179.732 177.584 0.015 0.000 1.181 219 A CA 1.471 53.570 52.037 0.103 0.000 0.620 219 A CB -0.684 18.469 19.000 0.255 0.000 0.819 219 A HN 0.426 nan 8.150 nan 0.000 0.442 220 R N -0.303 120.052 120.500 -0.242 0.000 2.073 220 R HA -0.169 4.172 4.340 0.002 0.000 0.234 220 R C 1.314 177.489 176.300 -0.208 0.000 1.134 220 R CA 1.941 57.843 56.100 -0.331 0.000 0.952 220 R CB -0.444 29.294 30.300 -0.937 0.000 0.850 220 R HN 0.413 nan 8.270 nan 0.000 0.433 221 D N 0.703 120.968 120.400 -0.225 0.000 2.144 221 D HA -0.136 4.505 4.640 0.002 0.000 0.199 221 D C 1.438 177.679 176.300 -0.097 0.000 0.984 221 D CA 1.117 55.024 54.000 -0.155 0.000 0.834 221 D CB -0.330 40.382 40.800 -0.147 0.000 0.955 221 D HN 0.276 nan 8.370 nan 0.000 0.465 222 D N 0.062 120.421 120.400 -0.068 0.000 2.144 222 D HA -0.044 4.598 4.640 0.002 0.000 0.200 222 D C 2.289 178.580 176.300 -0.015 0.000 0.978 222 D CA 0.313 54.298 54.000 -0.025 0.000 0.833 222 D CB -0.097 40.710 40.800 0.012 0.000 0.961 222 D HN 0.260 nan 8.370 nan 0.000 0.470 223 I N 0.534 121.069 120.570 -0.059 0.000 2.163 223 I HA -0.230 3.941 4.170 0.002 0.000 0.240 223 I C 2.378 178.452 176.117 -0.070 0.000 1.081 223 I CA 0.710 61.928 61.300 -0.136 0.000 1.353 223 I CB -0.137 37.675 38.000 -0.312 0.000 1.054 223 I HN -0.045 nan 8.210 nan 0.000 0.407 224 L N 1.130 122.318 121.223 -0.060 0.000 2.079 224 L HA -0.217 4.124 4.340 0.002 0.000 0.210 224 L C 1.897 178.741 176.870 -0.044 0.000 1.081 224 L CA 1.579 56.393 54.840 -0.043 0.000 0.752 224 L CB -0.856 41.157 42.059 -0.077 0.000 0.896 224 L HN 0.499 nan 8.230 nan 0.000 0.433 225 N N -0.219 118.449 118.700 -0.054 0.000 2.322 225 N HA 0.049 4.790 4.740 0.002 0.000 0.194 225 N C 1.213 176.694 175.510 -0.049 0.000 1.126 225 N CA 0.728 53.748 53.050 -0.051 0.000 0.845 225 N CB 0.480 38.934 38.487 -0.055 0.000 0.976 225 N HN 0.246 nan 8.380 nan 0.000 0.475 226 G N -0.910 107.861 108.800 -0.047 0.000 2.205 226 G HA2 -0.364 3.597 3.960 0.002 0.000 0.261 226 G HA3 -0.364 3.597 3.960 0.002 0.000 0.261 226 G C 1.221 176.102 174.900 -0.032 0.000 0.980 226 G CA 0.505 45.573 45.100 -0.054 0.000 0.632 226 G HN 0.355 nan 8.290 nan 0.000 0.533 227 S N -0.651 115.040 115.700 -0.015 0.000 2.383 227 S HA -0.071 4.400 4.470 0.002 0.000 0.229 227 S C 1.015 175.674 174.600 0.098 0.000 1.030 227 S CA 1.348 59.554 58.200 0.010 0.000 1.002 227 S CB -0.164 63.025 63.200 -0.018 0.000 0.829 227 S HN 0.828 nan 8.310 nan 0.000 0.467 228 H N 2.034 121.079 119.070 -0.040 0.000 2.690 228 H HA 0.296 4.853 4.556 0.002 0.000 0.280 228 H C -3.039 172.253 175.328 -0.060 0.000 1.138 228 H CA -2.803 53.235 56.048 -0.017 0.000 1.241 228 H CB 0.718 30.459 29.762 -0.036 0.000 1.394 228 H HN 0.097 nan 8.280 nan 0.000 0.489 229 P HA -0.005 nan 4.420 nan 0.000 0.276 229 P C -0.749 176.483 177.300 -0.113 0.000 1.235 229 P CA -0.167 62.845 63.100 -0.147 0.000 0.772 229 P CB 1.414 32.895 31.700 -0.364 0.000 0.871 230 V N 0.134 120.019 119.914 -0.049 0.000 3.040 230 V HA 0.740 4.862 4.120 0.002 0.000 0.312 230 V C 0.103 176.293 176.094 0.158 0.000 1.115 230 V CA -1.099 61.212 62.300 0.017 0.000 0.998 230 V CB 1.571 33.382 31.823 -0.020 0.000 1.042 230 V HN 0.587 nan 8.190 nan 0.000 0.433 231 S N 1.828 117.585 115.700 0.094 0.000 2.587 231 S HA 0.228 4.699 4.470 0.002 0.000 0.260 231 S C 0.714 175.224 174.600 -0.149 0.000 1.353 231 S CA 0.400 58.640 58.200 0.066 0.000 0.995 231 S CB 0.189 63.398 63.200 0.014 0.000 0.912 231 S HN 1.175 nan 8.310 nan 0.000 0.568 232 F N 1.409 121.015 119.950 -0.573 0.000 2.095 232 F HA -0.096 4.432 4.527 0.002 0.000 0.298 232 F C 1.812 177.344 175.800 -0.447 0.000 1.104 232 F CA 2.031 59.454 58.000 -0.961 0.000 1.232 232 F CB -0.812 37.776 39.000 -0.687 0.000 0.987 232 F HN 0.619 nan 8.300 nan 0.000 0.475 233 D N 0.472 120.649 120.400 -0.372 0.000 2.104 233 D HA -0.179 4.462 4.640 0.002 0.000 0.194 233 D C 2.251 178.329 176.300 -0.369 0.000 0.994 233 D CA 1.316 55.080 54.000 -0.394 0.000 0.830 233 D CB -0.263 40.420 40.800 -0.196 0.000 0.959 233 D HN 0.260 nan 8.370 nan 0.000 0.452 234 K N 0.723 120.973 120.400 -0.250 0.000 2.057 234 K HA 0.003 4.324 4.320 0.002 0.000 0.206 234 K C 2.126 178.643 176.600 -0.137 0.000 1.050 234 K CA 0.803 56.951 56.287 -0.232 0.000 0.935 234 K CB -0.437 32.024 32.500 -0.066 0.000 0.715 234 K HN 0.053 nan 8.250 nan 0.000 0.439 235 A N 1.164 123.947 122.820 -0.061 0.000 1.917 235 A HA -0.226 4.095 4.320 0.002 0.000 0.219 235 A C 2.627 180.170 177.584 -0.068 0.000 1.182 235 A CA 1.922 53.990 52.037 0.051 0.000 0.633 235 A CB -1.027 17.982 19.000 0.014 0.000 0.819 235 A HN 0.395 nan 8.150 nan 0.000 0.448 236 C N -1.009 118.087 119.300 -0.341 0.000 2.457 236 C HA -0.016 4.445 4.460 0.002 0.000 0.278 236 C C 2.593 177.414 174.990 -0.282 0.000 1.309 236 C CA 0.851 59.659 59.018 -0.349 0.000 1.735 236 C CB -1.230 26.168 27.740 -0.569 0.000 1.992 236 C HN 0.690 nan 8.230 nan 0.000 0.493 237 E N 0.445 120.428 120.200 -0.361 0.000 2.058 237 E HA -0.204 4.148 4.350 0.002 0.000 0.194 237 E C 1.802 178.137 176.600 -0.442 0.000 0.997 237 E CA 1.472 57.590 56.400 -0.471 0.000 0.801 237 E CB -0.315 29.056 29.700 -0.548 0.000 0.746 237 E HN 0.680 nan 8.360 nan 0.000 0.450 238 F N 0.882 120.726 119.950 -0.176 0.000 2.126 238 F HA -0.224 4.304 4.527 0.002 0.000 0.299 238 F C 2.490 178.387 175.800 0.162 0.000 1.096 238 F CA 0.965 58.895 58.000 -0.116 0.000 1.255 238 F CB -0.250 38.590 39.000 -0.266 0.000 0.997 238 F HN 0.044 nan 8.300 nan 0.000 0.479 239 A N 0.132 123.114 122.820 0.271 0.000 2.015 239 A HA -0.004 4.317 4.320 0.002 0.000 0.219 239 A C 2.474 180.171 177.584 0.189 0.000 1.163 239 A CA 1.441 53.672 52.037 0.323 0.000 0.646 239 A CB -1.523 17.626 19.000 0.248 0.000 0.806 239 A HN 0.407 nan 8.150 nan 0.000 0.448 240 G N -0.694 108.092 108.800 -0.023 0.000 2.440 240 G HA2 -0.189 3.772 3.960 0.002 0.000 0.218 240 G HA3 -0.189 3.772 3.960 0.002 0.000 0.218 240 G C 1.286 176.175 174.900 -0.018 0.000 1.154 240 G CA 1.199 46.243 45.100 -0.093 0.000 0.767 240 G HN 0.417 nan 8.290 nan 0.000 0.552 241 F N 0.692 120.736 119.950 0.156 0.000 2.134 241 F HA -0.014 4.514 4.527 0.002 0.000 0.299 241 F C 2.837 178.756 175.800 0.197 0.000 1.097 241 F CA 1.273 59.385 58.000 0.185 0.000 1.264 241 F CB -0.765 38.407 39.000 0.287 0.000 1.001 241 F HN 0.199 nan 8.300 nan 0.000 0.479 242 Q N -0.434 119.671 119.800 0.509 0.000 2.096 242 Q HA -0.218 4.123 4.340 0.002 0.000 0.204 242 Q C 2.365 178.494 176.000 0.215 0.000 0.982 242 Q CA 2.121 58.148 55.803 0.373 0.000 0.850 242 Q CB -0.375 28.619 28.738 0.426 0.000 0.901 242 Q HN 0.448 nan 8.270 nan 0.000 0.422 243 C N 0.293 119.700 119.300 0.180 0.000 2.432 243 C HA -0.131 4.330 4.460 0.002 0.000 0.277 243 C C 2.680 177.553 174.990 -0.195 0.000 1.249 243 C CA 1.096 60.073 59.018 -0.069 0.000 1.725 243 C CB -0.867 26.574 27.740 -0.498 0.000 2.028 243 C HN 0.640 nan 8.230 nan 0.000 0.477 244 Q N 0.835 120.612 119.800 -0.039 0.000 2.112 244 Q HA -0.160 4.181 4.340 0.002 0.000 0.206 244 Q C 1.746 177.799 176.000 0.090 0.000 0.987 244 Q CA 1.960 57.892 55.803 0.215 0.000 0.858 244 Q CB -0.370 28.549 28.738 0.301 0.000 0.905 244 Q HN 0.694 nan 8.270 nan 0.000 0.420 245 I N -0.421 120.148 120.570 -0.001 0.000 2.286 245 I HA -0.246 3.925 4.170 0.002 0.000 0.245 245 I C 2.303 178.336 176.117 -0.140 0.000 1.104 245 I CA 1.202 62.442 61.300 -0.099 0.000 1.397 245 I CB -0.170 37.703 38.000 -0.212 0.000 1.072 245 I HN 0.282 nan 8.210 nan 0.000 0.417 246 Q N -0.333 119.301 119.800 -0.276 0.000 2.212 246 Q HA -0.002 4.339 4.340 0.002 0.000 0.199 246 Q C 1.515 177.222 176.000 -0.490 0.000 0.950 246 Q CA 1.259 56.760 55.803 -0.503 0.000 0.863 246 Q CB 0.215 28.443 28.738 -0.850 0.000 0.944 246 Q HN 0.500 nan 8.270 nan 0.000 0.465 247 F N -0.866 119.172 119.950 0.146 0.000 2.746 247 F HA 0.339 4.867 4.527 0.002 0.000 0.313 247 F C 1.195 177.130 175.800 0.226 0.000 1.095 247 F CA -0.058 58.059 58.000 0.195 0.000 1.224 247 F CB 0.918 39.994 39.000 0.126 0.000 1.060 247 F HN 0.059 nan 8.300 nan 0.000 0.584 248 G N 1.143 110.121 108.800 0.297 0.000 2.741 248 G HA2 -0.213 3.748 3.960 0.002 0.000 0.222 248 G HA3 -0.213 3.748 3.960 0.002 0.000 0.222 248 G C -2.872 172.265 174.900 0.396 0.000 1.364 248 G CA -1.411 43.860 45.100 0.285 0.000 0.866 248 G HN -0.045 nan 8.290 nan 0.000 0.555 249 P HA 0.205 nan 4.420 nan 0.000 0.267 249 P C 0.163 177.530 177.300 0.112 0.000 1.200 249 P CA 0.266 63.468 63.100 0.171 0.000 0.772 249 P CB 0.242 32.002 31.700 0.099 0.000 0.855 250 H N 2.603 121.451 119.070 -0.371 0.000 3.070 250 H HA 0.044 4.601 4.556 0.002 0.000 0.313 250 H C 0.208 175.462 175.328 -0.124 0.000 0.997 250 H CA 0.835 56.598 56.048 -0.475 0.000 1.438 250 H CB -0.116 29.180 29.762 -0.775 0.000 1.455 250 H HN 0.176 nan 8.280 nan 0.000 0.575 251 N N 4.051 122.452 118.700 -0.497 0.000 2.524 251 N HA 0.055 4.796 4.740 0.002 0.000 0.261 251 N C 0.163 175.197 175.510 -0.793 0.000 0.998 251 N CA -0.411 52.291 53.050 -0.580 0.000 0.915 251 N CB 0.855 38.979 38.487 -0.605 0.000 1.187 251 N HN 0.794 nan 8.380 nan 0.000 0.507 252 E N 1.582 121.486 120.200 -0.494 0.000 2.204 252 E HA -0.143 4.208 4.350 0.002 0.000 0.195 252 E C 0.783 177.180 176.600 -0.339 0.000 0.990 252 E CA 1.117 57.299 56.400 -0.364 0.000 0.821 252 E CB 0.324 29.942 29.700 -0.136 0.000 0.750 252 E HN 0.690 nan 8.360 nan 0.000 0.477 253 Q N -0.017 119.588 119.800 -0.325 0.000 2.230 253 Q HA -0.103 4.238 4.340 0.002 0.000 0.202 253 Q C 1.958 177.757 176.000 -0.334 0.000 0.963 253 Q CA 0.916 56.560 55.803 -0.265 0.000 0.866 253 Q CB 0.148 28.765 28.738 -0.202 0.000 0.931 253 Q HN 0.035 nan 8.270 nan 0.000 0.452 254 K N -0.238 119.839 120.400 -0.539 0.000 2.329 254 K HA 0.018 4.339 4.320 0.002 0.000 0.198 254 K C 0.045 176.137 176.600 -0.847 0.000 1.085 254 K CA 0.166 56.072 56.287 -0.635 0.000 0.961 254 K CB 0.442 32.495 32.500 -0.745 0.000 0.971 254 K HN 0.199 nan 8.250 nan 0.000 0.502 255 H N 2.142 120.679 119.070 -0.888 0.000 2.680 255 H HA 0.104 4.661 4.556 0.002 0.000 0.224 255 H C -0.719 174.027 175.328 -0.970 0.000 1.866 255 H CA -0.654 54.705 56.048 -1.148 0.000 1.302 255 H CB 0.217 29.232 29.762 -1.245 0.000 1.709 255 H HN 0.159 nan 8.280 nan 0.000 0.537 256 K N -0.204 120.006 120.400 -0.318 0.000 2.393 256 K HA 0.731 5.052 4.320 0.002 0.000 0.241 256 K C -0.179 176.561 176.600 0.233 0.000 1.055 256 K CA -1.297 54.943 56.287 -0.078 0.000 0.951 256 K CB 1.002 33.460 32.500 -0.070 0.000 1.285 256 K HN 0.106 nan 8.250 nan 0.000 0.500 257 A N 0.090 123.035 122.820 0.209 0.000 2.567 257 A HA 0.345 4.666 4.320 0.002 0.000 0.240 257 A C 1.231 178.935 177.584 0.200 0.000 1.053 257 A CA 0.839 53.010 52.037 0.224 0.000 0.755 257 A CB -1.515 17.566 19.000 0.135 0.000 0.978 257 A HN 1.190 nan 8.150 nan 0.000 0.507 258 G N 1.147 110.063 108.800 0.194 0.000 2.179 258 G HA2 -0.327 3.634 3.960 0.002 0.000 0.260 258 G HA3 -0.327 3.634 3.960 0.002 0.000 0.260 258 G C 0.646 175.640 174.900 0.156 0.000 0.977 258 G CA 0.917 46.098 45.100 0.135 0.000 0.641 258 G HN 1.482 nan 8.290 nan 0.000 0.533 259 F N 0.736 120.750 119.950 0.107 0.000 2.259 259 F HA 0.447 4.975 4.527 0.002 0.000 0.298 259 F C 1.263 177.073 175.800 0.018 0.000 1.088 259 F CA 0.664 58.706 58.000 0.069 0.000 1.358 259 F CB 0.094 39.157 39.000 0.104 0.000 1.040 259 F HN 0.144 nan 8.300 nan 0.000 0.505 260 L N 0.943 122.156 121.223 -0.017 0.000 2.343 260 L HA 0.216 4.557 4.340 0.002 0.000 0.275 260 L C -0.564 176.259 176.870 -0.079 0.000 1.056 260 L CA -0.844 53.871 54.840 -0.208 0.000 0.804 260 L CB 0.744 42.598 42.059 -0.341 0.000 1.203 260 L HN -0.121 nan 8.230 nan 0.000 0.440 261 D N 2.537 122.948 120.400 0.019 0.000 2.380 261 D HA 0.168 4.809 4.640 0.002 0.000 0.230 261 D C 0.846 177.268 176.300 0.203 0.000 1.154 261 D CA -0.071 53.983 54.000 0.091 0.000 0.859 261 D CB 1.122 41.976 40.800 0.090 0.000 1.045 261 D HN 0.395 nan 8.370 nan 0.000 0.495 262 L N 3.194 124.498 121.223 0.134 0.000 2.275 262 L HA -0.114 4.227 4.340 0.002 0.000 0.215 262 L C 2.029 179.020 176.870 0.201 0.000 1.119 262 L CA 0.783 55.728 54.840 0.175 0.000 0.790 262 L CB -0.056 42.065 42.059 0.103 0.000 0.919 262 L HN 0.287 nan 8.230 nan 0.000 0.443 263 K N -0.189 120.296 120.400 0.141 0.000 2.280 263 K HA -0.138 4.184 4.320 0.002 0.000 0.202 263 K C 1.118 177.763 176.600 0.075 0.000 1.047 263 K CA 0.959 57.302 56.287 0.094 0.000 0.942 263 K CB -0.004 32.529 32.500 0.055 0.000 0.739 263 K HN 0.225 nan 8.250 nan 0.000 0.457 264 D N -1.042 119.426 120.400 0.113 0.000 2.339 264 D HA 0.024 4.665 4.640 0.002 0.000 0.217 264 D C 0.475 176.594 176.300 -0.302 0.000 1.050 264 D CA 0.678 54.636 54.000 -0.072 0.000 0.856 264 D CB 0.308 41.065 40.800 -0.071 0.000 0.922 264 D HN 0.163 nan 8.370 nan 0.000 0.518 265 F N -0.476 119.505 119.950 0.053 0.000 2.831 265 F HA 0.309 4.837 4.527 0.002 0.000 0.334 265 F C 0.534 176.386 175.800 0.087 0.000 1.071 265 F CA -0.096 57.947 58.000 0.072 0.000 1.172 265 F CB 1.178 40.217 39.000 0.064 0.000 1.054 265 F HN -0.264 nan 8.300 nan 0.000 0.572 266 L N 0.119 121.477 121.223 0.224 0.000 2.371 266 L HA 0.514 4.855 4.340 0.002 0.000 0.262 266 L C -2.561 174.408 176.870 0.166 0.000 1.006 266 L CA -2.292 52.681 54.840 0.223 0.000 0.818 266 L CB 2.109 44.335 42.059 0.279 0.000 1.354 266 L HN -0.336 nan 8.230 nan 0.000 0.415 267 P HA 0.057 nan 4.420 nan 0.000 0.265 267 P C -0.016 177.296 177.300 0.021 0.000 1.193 267 P CA -0.061 63.083 63.100 0.072 0.000 0.765 267 P CB 0.544 32.282 31.700 0.064 0.000 0.823 268 K N 2.670 123.051 120.400 -0.033 0.000 2.107 268 K HA -0.256 4.065 4.320 0.002 0.000 0.211 268 K C 1.736 178.279 176.600 -0.095 0.000 1.049 268 K CA 1.890 58.151 56.287 -0.043 0.000 0.927 268 K CB -0.204 32.264 32.500 -0.052 0.000 0.714 268 K HN 0.649 nan 8.250 nan 0.000 0.452 269 E N 0.428 120.488 120.200 -0.234 0.000 2.333 269 E HA -0.209 4.142 4.350 0.002 0.000 0.198 269 E C 0.726 177.137 176.600 -0.315 0.000 1.007 269 E CA 1.302 57.506 56.400 -0.326 0.000 0.845 269 E CB -0.113 29.306 29.700 -0.468 0.000 0.766 269 E HN 0.483 nan 8.360 nan 0.000 0.507 270 Y N 0.082 120.411 120.300 0.049 0.000 2.507 270 Y HA 0.197 4.748 4.550 0.002 0.000 0.254 270 Y C 2.028 177.975 175.900 0.078 0.000 1.171 270 Y CA -0.449 57.699 58.100 0.080 0.000 1.238 270 Y CB 0.494 39.121 38.460 0.278 0.000 1.148 270 Y HN -0.106 nan 8.280 nan 0.000 0.525 271 V N 0.703 120.704 119.914 0.144 0.000 2.407 271 V HA -0.218 3.903 4.120 0.002 0.000 0.245 271 V C 1.793 177.929 176.094 0.069 0.000 1.041 271 V CA 1.552 63.920 62.300 0.114 0.000 1.040 271 V CB -0.521 31.348 31.823 0.077 0.000 0.671 271 V HN 0.376 nan 8.190 nan 0.000 0.455 272 K N 0.963 121.383 120.400 0.033 0.000 2.965 272 K HA -0.037 4.284 4.320 0.002 0.000 0.248 272 K C 0.416 177.009 176.600 -0.010 0.000 0.874 272 K CA 0.529 56.821 56.287 0.007 0.000 1.063 272 K CB -0.215 32.278 32.500 -0.012 0.000 0.923 272 K HN 0.476 nan 8.250 nan 0.000 0.461 273 Q N 0.303 120.107 119.800 0.006 0.000 2.587 273 Q HA 0.279 4.620 4.340 0.002 0.000 0.293 273 Q C -1.042 174.972 176.000 0.022 0.000 1.083 273 Q CA -0.977 54.796 55.803 -0.051 0.000 0.792 273 Q CB 1.831 30.427 28.738 -0.237 0.000 1.484 273 Q HN 0.094 nan 8.270 nan 0.000 0.446 274 K N 0.415 120.827 120.400 0.020 0.000 3.216 274 K HA 0.136 4.457 4.320 0.002 0.000 0.277 274 K C 0.893 177.593 176.600 0.168 0.000 1.246 274 K CA 0.203 56.536 56.287 0.076 0.000 1.227 274 K CB -0.220 32.315 32.500 0.057 0.000 1.487 274 K HN 0.702 nan 8.250 nan 0.000 0.341 275 G N 0.528 109.460 108.800 0.221 0.000 2.484 275 G HA2 -0.235 3.726 3.960 0.002 0.000 0.218 275 G HA3 -0.235 3.726 3.960 0.002 0.000 0.218 275 G C 1.260 176.160 174.900 -0.000 0.000 1.130 275 G CA 0.215 45.464 45.100 0.247 0.000 0.784 275 G HN 0.478 nan 8.290 nan 0.000 0.543 276 E N 0.431 120.600 120.200 -0.051 0.000 2.058 276 E HA -0.150 4.202 4.350 0.002 0.000 0.194 276 E C 2.643 179.106 176.600 -0.229 0.000 0.997 276 E CA 0.794 57.050 56.400 -0.240 0.000 0.801 276 E CB -0.061 29.538 29.700 -0.169 0.000 0.746 276 E HN 0.364 nan 8.360 nan 0.000 0.450 277 R N 0.252 120.740 120.500 -0.020 0.000 2.105 277 R HA -0.130 4.212 4.340 0.002 0.000 0.239 277 R C 2.438 178.740 176.300 0.003 0.000 1.135 277 R CA 1.491 57.630 56.100 0.066 0.000 0.967 277 R CB -0.136 30.209 30.300 0.075 0.000 0.861 277 R HN 0.075 nan 8.270 nan 0.000 0.442 278 K N 0.426 120.793 120.400 -0.055 0.000 2.097 278 K HA -0.066 4.256 4.320 0.002 0.000 0.205 278 K C 2.065 178.566 176.600 -0.166 0.000 1.050 278 K CA 1.129 57.344 56.287 -0.120 0.000 0.938 278 K CB -0.035 32.345 32.500 -0.199 0.000 0.718 278 K HN 0.138 nan 8.250 nan 0.000 0.442 279 I N 0.048 120.492 120.570 -0.210 0.000 2.202 279 I HA -0.251 3.920 4.170 0.002 0.000 0.242 279 I C 1.811 177.869 176.117 -0.098 0.000 1.091 279 I CA 1.130 62.295 61.300 -0.226 0.000 1.368 279 I CB -0.215 37.582 38.000 -0.339 0.000 1.058 279 I HN 0.035 nan 8.210 nan 0.000 0.410 280 F N 0.907 120.827 119.950 -0.050 0.000 2.269 280 F HA -0.214 4.314 4.527 0.002 0.000 0.301 280 F C 2.640 178.279 175.800 -0.269 0.000 1.082 280 F CA 1.176 59.126 58.000 -0.084 0.000 1.360 280 F CB -0.963 38.039 39.000 0.004 0.000 1.041 280 F HN 0.122 nan 8.300 nan 0.000 0.512 281 Q N 0.567 120.362 119.800 -0.008 0.000 2.119 281 Q HA -0.060 4.281 4.340 0.002 0.000 0.201 281 Q C 2.193 178.115 176.000 -0.131 0.000 0.972 281 Q CA 1.703 57.446 55.803 -0.100 0.000 0.847 281 Q CB -0.453 28.238 28.738 -0.079 0.000 0.903 281 Q HN 0.287 nan 8.270 nan 0.000 0.433 282 A N -0.547 122.194 122.820 -0.132 0.000 1.873 282 A HA -0.213 4.108 4.320 0.002 0.000 0.215 282 A C 2.064 179.569 177.584 -0.132 0.000 1.186 282 A CA 1.593 53.513 52.037 -0.195 0.000 0.616 282 A CB -1.107 17.723 19.000 -0.284 0.000 0.823 282 A HN 0.708 nan 8.150 nan 0.000 0.442 283 H N -0.391 118.592 119.070 -0.145 0.000 2.289 283 H HA -0.207 4.350 4.556 0.002 0.000 0.296 283 H C 2.260 177.536 175.328 -0.088 0.000 1.091 283 H CA 1.967 57.987 56.048 -0.046 0.000 1.274 283 H CB -0.039 29.812 29.762 0.148 0.000 1.364 283 H HN 0.469 nan 8.280 nan 0.000 0.490 284 K N 0.079 120.296 120.400 -0.305 0.000 2.103 284 K HA -0.151 4.170 4.320 0.002 0.000 0.207 284 K C 1.828 178.344 176.600 -0.141 0.000 1.048 284 K CA 1.532 57.628 56.287 -0.318 0.000 0.930 284 K CB 0.049 32.314 32.500 -0.393 0.000 0.716 284 K HN 0.327 nan 8.250 nan 0.000 0.444 285 N N 0.398 119.023 118.700 -0.125 0.000 2.443 285 N HA -0.117 4.624 4.740 0.002 0.000 0.184 285 N C 1.322 176.801 175.510 -0.051 0.000 1.037 285 N CA 0.730 53.725 53.050 -0.091 0.000 0.896 285 N CB -0.408 38.010 38.487 -0.116 0.000 0.959 285 N HN 0.263 nan 8.380 nan 0.000 0.442 286 C N -0.232 119.051 119.300 -0.028 0.000 2.472 286 C HA 0.175 4.636 4.460 0.002 0.000 0.278 286 C C 1.969 176.988 174.990 0.048 0.000 1.447 286 C CA 0.186 59.234 59.018 0.051 0.000 1.773 286 C CB -1.461 26.361 27.740 0.137 0.000 1.793 286 C HN 0.589 nan 8.230 nan 0.000 0.544 287 G N 0.699 109.507 108.800 0.015 0.000 2.685 287 G HA2 -0.331 3.630 3.960 0.002 0.000 0.329 287 G HA3 -0.331 3.630 3.960 0.002 0.000 0.329 287 G C 0.494 175.420 174.900 0.043 0.000 1.271 287 G CA 0.934 46.045 45.100 0.018 0.000 1.003 287 G HN 0.433 nan 8.290 nan 0.000 0.549 288 Q N 0.454 120.284 119.800 0.050 0.000 2.212 288 Q HA 0.285 4.626 4.340 0.002 0.000 0.213 288 Q C 1.349 177.388 176.000 0.065 0.000 0.874 288 Q CA -0.018 55.825 55.803 0.065 0.000 0.965 288 Q CB 0.120 28.898 28.738 0.067 0.000 1.074 288 Q HN 0.700 nan 8.270 nan 0.000 0.473 289 M N 1.835 121.467 119.600 0.052 0.000 2.261 289 M HA -0.033 4.448 4.480 0.002 0.000 0.350 289 M C 0.343 176.648 176.300 0.009 0.000 1.343 289 M CA 0.196 55.504 55.300 0.014 0.000 1.003 289 M CB 0.585 33.196 32.600 0.017 0.000 1.848 289 M HN 0.156 nan 8.290 nan 0.000 0.456 290 S N 3.064 118.745 115.700 -0.032 0.000 2.589 290 S HA 0.042 4.514 4.470 0.002 0.000 0.265 290 S C 0.815 175.377 174.600 -0.064 0.000 1.342 290 S CA 0.024 58.215 58.200 -0.015 0.000 1.005 290 S CB 1.123 64.325 63.200 0.004 0.000 0.909 290 S HN 0.947 nan 8.310 nan 0.000 0.555 291 E N 0.636 120.807 120.200 -0.047 0.000 2.118 291 E HA -0.169 4.182 4.350 0.002 0.000 0.195 291 E C 1.592 178.103 176.600 -0.149 0.000 0.992 291 E CA 1.408 57.753 56.400 -0.092 0.000 0.804 291 E CB -0.222 29.431 29.700 -0.079 0.000 0.741 291 E HN 0.816 nan 8.360 nan 0.000 0.458 292 I N 0.658 121.165 120.570 -0.106 0.000 2.286 292 I HA -0.192 3.979 4.170 0.002 0.000 0.245 292 I C 2.594 178.588 176.117 -0.205 0.000 1.104 292 I CA 1.038 62.282 61.300 -0.093 0.000 1.397 292 I CB -0.230 37.791 38.000 0.034 0.000 1.072 292 I HN 0.210 nan 8.210 nan 0.000 0.417 293 E N 1.402 121.362 120.200 -0.400 0.000 2.118 293 E HA -0.266 4.086 4.350 0.002 0.000 0.195 293 E C 2.231 178.475 176.600 -0.594 0.000 0.992 293 E CA 1.433 57.269 56.400 -0.941 0.000 0.804 293 E CB 0.000 29.043 29.700 -1.095 0.000 0.741 293 E HN 0.490 nan 8.360 nan 0.000 0.458 294 A N 1.103 123.705 122.820 -0.363 0.000 1.898 294 A HA -0.188 4.133 4.320 0.002 0.000 0.216 294 A C 2.024 179.380 177.584 -0.381 0.000 1.181 294 A CA 1.633 53.491 52.037 -0.299 0.000 0.620 294 A CB -0.341 18.619 19.000 -0.068 0.000 0.819 294 A HN 0.150 nan 8.150 nan 0.000 0.442 295 K N -0.463 119.715 120.400 -0.371 0.000 2.063 295 K HA -0.093 4.228 4.320 0.002 0.000 0.208 295 K C 1.857 178.350 176.600 -0.179 0.000 1.048 295 K CA 1.481 57.539 56.287 -0.381 0.000 0.928 295 K CB -0.390 31.875 32.500 -0.391 0.000 0.713 295 K HN 0.288 nan 8.250 nan 0.000 0.442 296 V N 1.253 121.052 119.914 -0.192 0.000 2.343 296 V HA -0.235 3.886 4.120 0.002 0.000 0.247 296 V C 2.241 178.188 176.094 -0.244 0.000 1.051 296 V CA 1.627 63.854 62.300 -0.122 0.000 1.036 296 V CB -0.421 31.408 31.823 0.011 0.000 0.654 296 V HN 0.276 nan 8.190 nan 0.000 0.451 297 R N -1.494 118.737 120.500 -0.449 0.000 2.096 297 R HA -0.185 4.157 4.340 0.002 0.000 0.235 297 R C 2.284 178.228 176.300 -0.594 0.000 1.127 297 R CA 1.982 57.697 56.100 -0.642 0.000 0.968 297 R CB -0.466 29.241 30.300 -0.988 0.000 0.861 297 R HN 0.628 nan 8.270 nan 0.000 0.440 298 Y N 0.859 120.790 120.300 -0.616 0.000 2.070 298 Y HA -0.303 4.248 4.550 0.002 0.000 0.280 298 Y C 2.241 178.232 175.900 0.152 0.000 1.148 298 Y CA 1.673 59.744 58.100 -0.048 0.000 1.125 298 Y CB -0.176 38.386 38.460 0.170 0.000 0.975 298 Y HN -0.214 nan 8.280 nan 0.000 0.492 299 V N 0.657 120.783 119.914 0.352 0.000 2.332 299 V HA -0.352 3.769 4.120 0.002 0.000 0.248 299 V C 2.143 178.270 176.094 0.056 0.000 1.055 299 V CA 2.365 64.800 62.300 0.226 0.000 1.038 299 V CB -0.609 31.304 31.823 0.149 0.000 0.651 299 V HN 0.371 nan 8.190 nan 0.000 0.450 300 K N -0.526 119.852 120.400 -0.036 0.000 2.097 300 K HA -0.167 4.154 4.320 0.002 0.000 0.206 300 K C 2.087 178.654 176.600 -0.056 0.000 1.049 300 K CA 1.321 57.551 56.287 -0.095 0.000 0.933 300 K CB -0.343 32.041 32.500 -0.193 0.000 0.717 300 K HN 0.277 nan 8.250 nan 0.000 0.442 301 L N 1.086 122.298 121.223 -0.018 0.000 2.027 301 L HA -0.117 4.224 4.340 0.002 0.000 0.206 301 L C 2.202 179.206 176.870 0.223 0.000 1.074 301 L CA 1.758 56.605 54.840 0.012 0.000 0.745 301 L CB -0.679 41.292 42.059 -0.147 0.000 0.898 301 L HN 0.115 nan 8.230 nan 0.000 0.433 302 A N -0.311 122.745 122.820 0.394 0.000 1.883 302 A HA -0.231 4.091 4.320 0.002 0.000 0.217 302 A C 2.385 180.033 177.584 0.106 0.000 1.186 302 A CA 1.877 54.161 52.037 0.412 0.000 0.624 302 A CB -0.597 18.591 19.000 0.313 0.000 0.822 302 A HN 0.509 nan 8.150 nan 0.000 0.444 303 R N 0.229 120.527 120.500 -0.337 0.000 2.189 303 R HA -0.092 4.249 4.340 0.002 0.000 0.223 303 R C 2.406 178.587 176.300 -0.199 0.000 1.092 303 R CA 1.411 57.112 56.100 -0.665 0.000 0.989 303 R CB -0.398 29.581 30.300 -0.535 0.000 0.876 303 R HN 0.742 nan 8.270 nan 0.000 0.457 304 S N 0.573 116.242 115.700 -0.052 0.000 2.453 304 S HA 0.004 4.475 4.470 0.002 0.000 0.231 304 S C 1.060 175.702 174.600 0.070 0.000 1.005 304 S CA 0.218 58.421 58.200 0.006 0.000 0.949 304 S CB -0.210 62.990 63.200 -0.000 0.000 0.774 304 S HN 0.109 nan 8.310 nan 0.000 0.510 305 L N 1.837 123.153 121.223 0.154 0.000 2.380 305 L HA 0.280 4.621 4.340 0.002 0.000 0.273 305 L C 1.504 178.503 176.870 0.216 0.000 1.138 305 L CA -0.483 54.488 54.840 0.218 0.000 0.832 305 L CB 0.486 42.768 42.059 0.371 0.000 1.124 305 L HN 0.117 nan 8.230 nan 0.000 0.454 306 K N 0.650 121.153 120.400 0.172 0.000 2.218 306 K HA -0.163 4.158 4.320 0.002 0.000 0.205 306 K C 1.679 178.405 176.600 0.209 0.000 1.046 306 K CA 1.929 58.309 56.287 0.154 0.000 0.933 306 K CB -0.167 32.405 32.500 0.119 0.000 0.728 306 K HN 0.841 nan 8.250 nan 0.000 0.454 307 T N -2.294 112.440 114.554 0.300 0.000 3.113 307 T HA -0.071 4.281 4.350 0.002 0.000 0.256 307 T C 0.493 175.294 174.700 0.168 0.000 1.131 307 T CA -0.207 62.130 62.100 0.395 0.000 1.074 307 T CB -0.318 68.829 68.868 0.465 0.000 0.944 307 T HN 0.111 nan 8.240 nan 0.000 0.516 308 Y N 2.420 122.678 120.300 -0.070 0.000 2.511 308 Y HA 0.399 4.950 4.550 0.002 0.000 0.332 308 Y C 1.372 177.152 175.900 -0.201 0.000 1.177 308 Y CA 0.401 58.274 58.100 -0.378 0.000 1.422 308 Y CB 0.059 38.431 38.460 -0.148 0.000 1.271 308 Y HN 0.375 nan 8.280 nan 0.000 0.550 309 G N 3.505 111.775 108.800 -0.883 0.000 2.160 309 G HA2 -0.219 3.742 3.960 0.002 0.000 0.251 309 G HA3 -0.219 3.742 3.960 0.002 0.000 0.251 309 G C -0.817 173.914 174.900 -0.282 0.000 1.008 309 G CA 0.238 45.007 45.100 -0.551 0.000 0.724 309 G HN 0.716 nan 8.290 nan 0.000 0.514 310 V N 0.586 120.352 119.914 -0.248 0.000 2.483 310 V HA 0.624 4.745 4.120 0.002 0.000 0.295 310 V C 0.653 176.557 176.094 -0.318 0.000 1.035 310 V CA -0.416 61.714 62.300 -0.284 0.000 0.896 310 V CB 1.940 33.539 31.823 -0.373 0.000 0.986 310 V HN 0.310 nan 8.190 nan 0.000 0.447 311 S N 4.739 120.259 115.700 -0.300 0.000 2.474 311 S HA 0.576 5.047 4.470 0.002 0.000 0.276 311 S C -0.603 173.753 174.600 -0.407 0.000 1.227 311 S CA -0.107 57.936 58.200 -0.261 0.000 1.050 311 S CB -0.059 63.076 63.200 -0.108 0.000 0.939 311 S HN 0.452 nan 8.310 nan 0.000 0.490 312 F N 2.498 122.294 119.950 -0.256 0.000 2.450 312 F HA 0.620 5.148 4.527 0.001 0.000 0.332 312 F C -0.342 175.172 175.800 -0.476 0.000 1.093 312 F CA -0.800 57.096 58.000 -0.173 0.000 1.003 312 F CB 1.205 40.170 39.000 -0.058 0.000 1.151 312 F HN 0.412 nan 8.300 nan 0.000 0.474 313 F N 3.189 123.272 119.950 0.223 0.000 2.540 313 F HA 0.456 4.984 4.527 0.002 0.000 0.317 313 F C -0.760 175.129 175.800 0.147 0.000 1.104 313 F CA -1.027 57.047 58.000 0.123 0.000 0.913 313 F CB 1.615 40.636 39.000 0.034 0.000 1.170 313 F HN 0.097 nan 8.300 nan 0.000 0.450 314 L N 5.712 127.080 121.223 0.241 0.000 2.261 314 L HA 0.727 5.068 4.340 0.002 0.000 0.289 314 L C -0.429 176.539 176.870 0.163 0.000 1.059 314 L CA -0.395 54.547 54.840 0.169 0.000 0.816 314 L CB 0.353 42.466 42.059 0.090 0.000 1.191 314 L HN 0.486 nan 8.230 nan 0.000 0.431 315 V N 2.328 122.342 119.914 0.167 0.000 3.181 315 V HA 0.739 4.860 4.120 0.002 0.000 0.314 315 V C -0.657 175.506 176.094 0.114 0.000 1.173 315 V CA -1.028 61.354 62.300 0.136 0.000 1.052 315 V CB 2.063 33.975 31.823 0.148 0.000 1.123 315 V HN 0.688 nan 8.190 nan 0.000 0.454 316 K N 0.307 120.761 120.400 0.090 0.000 2.422 316 K HA 0.587 4.908 4.320 0.002 0.000 0.251 316 K C -1.318 175.322 176.600 0.068 0.000 0.933 316 K CA -0.526 55.807 56.287 0.078 0.000 0.798 316 K CB 2.628 35.162 32.500 0.057 0.000 1.238 316 K HN 0.829 nan 8.250 nan 0.000 0.428 317 E N 2.272 122.523 120.200 0.084 0.000 2.175 317 E HA 0.209 4.560 4.350 0.002 0.000 0.278 317 E C -0.940 175.698 176.600 0.062 0.000 0.969 317 E CA -0.717 55.729 56.400 0.077 0.000 0.796 317 E CB 1.808 31.593 29.700 0.141 0.000 1.104 317 E HN 0.166 nan 8.360 nan 0.000 0.395 318 K N 2.217 122.644 120.400 0.045 0.000 2.295 318 K HA 0.236 4.557 4.320 0.002 0.000 0.270 318 K C -0.224 176.407 176.600 0.051 0.000 1.011 318 K CA -0.024 56.288 56.287 0.040 0.000 0.953 318 K CB 0.559 33.076 32.500 0.028 0.000 0.956 318 K HN 0.249 nan 8.250 nan 0.000 0.477 319 M N 2.730 122.357 119.600 0.045 0.000 2.181 319 M HA 0.191 4.672 4.480 0.002 0.000 0.323 319 M C -0.330 175.992 176.300 0.036 0.000 1.004 319 M CA -0.770 54.557 55.300 0.046 0.000 0.941 319 M CB 1.270 33.896 32.600 0.043 0.000 1.579 319 M HN 0.466 nan 8.290 nan 0.000 0.427 320 K N 1.388 121.810 120.400 0.037 0.000 2.453 320 K HA 0.216 4.537 4.320 0.002 0.000 0.280 320 K C 1.078 177.692 176.600 0.024 0.000 1.045 320 K CA 1.468 57.772 56.287 0.029 0.000 1.059 320 K CB 0.154 32.671 32.500 0.028 0.000 0.901 320 K HN 0.939 nan 8.250 nan 0.000 0.475 321 G N 3.179 111.991 108.800 0.020 0.000 2.184 321 G HA2 -0.280 3.681 3.960 0.002 0.000 0.264 321 G HA3 -0.280 3.681 3.960 0.002 0.000 0.264 321 G C -0.365 174.545 174.900 0.017 0.000 0.975 321 G CA 0.580 45.690 45.100 0.016 0.000 0.642 321 G HN 0.596 nan 8.290 nan 0.000 0.536 322 K N -1.058 119.354 120.400 0.019 0.000 2.400 322 K HA 0.471 4.792 4.320 0.002 0.000 0.246 322 K C 0.694 177.305 176.600 0.019 0.000 0.995 322 K CA -0.615 55.683 56.287 0.019 0.000 0.840 322 K CB 1.158 33.671 32.500 0.022 0.000 1.293 322 K HN 0.045 nan 8.250 nan 0.000 0.445 323 N N 0.466 119.176 118.700 0.017 0.000 2.416 323 N HA -0.033 4.709 4.740 0.002 0.000 0.177 323 N C -0.346 175.176 175.510 0.020 0.000 1.036 323 N CA 0.568 53.628 53.050 0.017 0.000 0.901 323 N CB 0.257 38.753 38.487 0.014 0.000 0.976 323 N HN 0.180 nan 8.380 nan 0.000 0.444 324 K N 0.957 121.370 120.400 0.022 0.000 2.355 324 K HA 0.199 4.520 4.320 0.002 0.000 0.270 324 K C -0.538 176.080 176.600 0.030 0.000 1.003 324 K CA 0.193 56.494 56.287 0.025 0.000 0.957 324 K CB 0.707 33.222 32.500 0.025 0.000 0.939 324 K HN 0.019 nan 8.250 nan 0.000 0.482 325 L N 1.816 123.058 121.223 0.032 0.000 2.333 325 L HA 0.437 4.778 4.340 0.002 0.000 0.269 325 L C -0.778 176.120 176.870 0.046 0.000 1.010 325 L CA -1.113 53.751 54.840 0.040 0.000 0.818 325 L CB 2.039 44.120 42.059 0.037 0.000 1.306 325 L HN 0.245 nan 8.230 nan 0.000 0.430 326 V N 3.066 123.016 119.914 0.060 0.000 2.357 326 V HA 0.360 4.481 4.120 0.002 0.000 0.284 326 V C -2.102 174.039 176.094 0.079 0.000 1.018 326 V CA -1.753 60.587 62.300 0.067 0.000 0.841 326 V CB 1.569 33.439 31.823 0.079 0.000 0.991 326 V HN 0.563 nan 8.190 nan 0.000 0.437 327 P HA 0.300 nan 4.420 nan 0.000 0.266 327 P C -0.640 176.721 177.300 0.102 0.000 1.195 327 P CA -0.220 62.926 63.100 0.077 0.000 0.768 327 P CB 0.878 32.610 31.700 0.052 0.000 0.838 328 R N 1.865 122.443 120.500 0.131 0.000 2.680 328 R HA 0.555 4.896 4.340 0.002 0.000 0.269 328 R C -1.409 175.007 176.300 0.193 0.000 1.026 328 R CA -0.698 55.503 56.100 0.168 0.000 0.889 328 R CB 1.003 31.443 30.300 0.234 0.000 1.241 328 R HN 0.334 nan 8.270 nan 0.000 0.463 329 L N 3.653 124.998 121.223 0.204 0.000 2.282 329 L HA 0.530 4.871 4.340 0.002 0.000 0.288 329 L C -0.776 176.364 176.870 0.451 0.000 1.033 329 L CA -1.008 53.998 54.840 0.277 0.000 0.807 329 L CB 1.474 43.589 42.059 0.094 0.000 1.209 329 L HN 0.461 nan 8.230 nan 0.000 0.423 330 L N 3.491 125.021 121.223 0.512 0.000 2.305 330 L HA 0.745 5.086 4.340 0.002 0.000 0.284 330 L C 0.017 177.106 176.870 0.364 0.000 1.013 330 L CA 0.094 55.207 54.840 0.455 0.000 0.819 330 L CB 1.485 43.770 42.059 0.377 0.000 1.227 330 L HN 0.493 nan 8.230 nan 0.000 0.417 331 G N 6.072 114.934 108.800 0.104 0.000 2.452 331 G HA2 0.666 4.627 3.960 0.002 0.000 0.324 331 G HA3 0.666 4.627 3.960 0.002 0.000 0.324 331 G C -1.185 173.607 174.900 -0.180 0.000 1.214 331 G CA -0.479 44.312 45.100 -0.516 0.000 0.947 331 G HN 0.441 nan 8.290 nan 0.000 0.478 332 I N 1.654 122.126 120.570 -0.163 0.000 2.465 332 I HA 0.523 4.695 4.170 0.002 0.000 0.291 332 I C 0.420 176.484 176.117 -0.088 0.000 1.014 332 I CA -0.656 60.625 61.300 -0.032 0.000 1.093 332 I CB 1.380 39.440 38.000 0.099 0.000 1.267 332 I HN 0.657 nan 8.210 nan 0.000 0.431 333 T N 1.105 115.555 114.554 -0.172 0.000 2.864 333 T HA 0.452 4.803 4.350 0.002 0.000 0.289 333 T C 0.829 175.062 174.700 -0.779 0.000 1.082 333 T CA -0.803 61.066 62.100 -0.385 0.000 1.009 333 T CB 2.173 70.876 68.868 -0.275 0.000 1.234 333 T HN 0.525 nan 8.240 nan 0.000 0.526 334 K N 0.173 119.890 120.400 -1.138 0.000 2.218 334 K HA -0.154 4.167 4.320 0.002 0.000 0.205 334 K C 1.518 177.887 176.600 -0.384 0.000 1.046 334 K CA 2.003 57.732 56.287 -0.931 0.000 0.933 334 K CB -0.080 32.093 32.500 -0.545 0.000 0.728 334 K HN 0.668 nan 8.250 nan 0.000 0.454 335 E N -1.217 118.818 120.200 -0.276 0.000 2.465 335 E HA 0.048 4.399 4.350 0.002 0.000 0.209 335 E C 0.220 176.764 176.600 -0.094 0.000 0.951 335 E CA 0.032 56.346 56.400 -0.144 0.000 0.997 335 E CB 0.778 30.415 29.700 -0.105 0.000 1.025 335 E HN 0.383 nan 8.360 nan 0.000 0.500 336 C N -2.176 117.066 119.300 -0.096 0.000 3.306 336 C HA 0.711 5.172 4.460 0.002 0.000 0.335 336 C C -1.064 173.945 174.990 0.033 0.000 1.382 336 C CA -1.034 57.978 59.018 -0.010 0.000 1.254 336 C CB 0.806 28.541 27.740 -0.007 0.000 1.555 336 C HN -0.072 nan 8.230 nan 0.000 0.463 337 V N 2.796 122.807 119.914 0.162 0.000 2.555 337 V HA 0.721 4.842 4.120 0.002 0.000 0.302 337 V C 0.158 176.443 176.094 0.319 0.000 1.038 337 V CA -0.239 62.210 62.300 0.248 0.000 0.887 337 V CB 1.564 33.592 31.823 0.342 0.000 0.991 337 V HN 1.049 nan 8.190 nan 0.000 0.434 338 M N 3.624 123.362 119.600 0.231 0.000 2.465 338 M HA 0.707 5.188 4.480 0.002 0.000 0.316 338 M C -0.723 175.739 176.300 0.270 0.000 1.121 338 M CA -0.724 54.684 55.300 0.180 0.000 0.934 338 M CB 2.326 35.005 32.600 0.131 0.000 1.692 338 M HN 0.520 nan 8.290 nan 0.000 0.444 339 R N 2.643 123.241 120.500 0.163 0.000 2.265 339 R HA 0.707 5.048 4.340 0.002 0.000 0.328 339 R C -2.049 174.340 176.300 0.148 0.000 0.969 339 R CA -0.432 55.783 56.100 0.191 0.000 0.832 339 R CB 1.356 31.676 30.300 0.034 0.000 1.139 339 R HN 0.802 nan 8.270 nan 0.000 0.457 340 V N 4.137 124.182 119.914 0.219 0.000 2.540 340 V HA 0.140 4.261 4.120 0.002 0.000 0.302 340 V C -0.059 176.102 176.094 0.111 0.000 1.035 340 V CA -0.922 61.474 62.300 0.159 0.000 0.873 340 V CB 1.785 33.733 31.823 0.207 0.000 0.992 340 V HN 0.784 nan 8.190 nan 0.000 0.428 341 D N 3.372 123.815 120.400 0.072 0.000 2.450 341 D HA -0.034 4.607 4.640 0.002 0.000 0.247 341 D C 0.973 177.297 176.300 0.040 0.000 1.162 341 D CA 0.109 54.145 54.000 0.061 0.000 0.879 341 D CB 1.239 42.069 40.800 0.049 0.000 1.163 341 D HN 0.738 nan 8.370 nan 0.000 0.472 342 E N 4.129 124.355 120.200 0.044 0.000 2.204 342 E HA -0.181 4.170 4.350 0.002 0.000 0.194 342 E C 1.317 177.924 176.600 0.011 0.000 0.989 342 E CA 0.970 57.381 56.400 0.017 0.000 0.824 342 E CB 0.247 29.965 29.700 0.030 0.000 0.756 342 E HN 0.540 nan 8.360 nan 0.000 0.477 343 K N -0.350 120.072 120.400 0.037 0.000 2.121 343 K HA -0.027 4.294 4.320 0.002 0.000 0.203 343 K C 2.078 178.745 176.600 0.112 0.000 1.041 343 K CA 1.455 57.781 56.287 0.064 0.000 0.969 343 K CB 0.001 32.533 32.500 0.054 0.000 0.799 343 K HN 0.105 nan 8.250 nan 0.000 0.456 344 T N -2.083 112.520 114.554 0.081 0.000 3.037 344 T HA 0.187 4.538 4.350 0.002 0.000 0.251 344 T C 0.315 175.058 174.700 0.072 0.000 1.079 344 T CA 0.180 62.329 62.100 0.083 0.000 1.067 344 T CB 0.150 69.051 68.868 0.055 0.000 0.948 344 T HN 0.142 nan 8.240 nan 0.000 0.496 345 K N 0.842 121.272 120.400 0.050 0.000 3.341 345 K HA -0.156 4.165 4.320 0.002 0.000 0.305 345 K C 0.037 176.661 176.600 0.040 0.000 1.270 345 K CA 0.921 57.222 56.287 0.023 0.000 0.897 345 K CB -2.179 30.334 32.500 0.021 0.000 1.264 345 K HN 0.831 nan 8.250 nan 0.000 0.468 346 E N 0.604 120.829 120.200 0.041 0.000 2.384 346 E HA 0.146 4.497 4.350 0.002 0.000 0.266 346 E C -0.530 176.095 176.600 0.042 0.000 1.012 346 E CA -0.219 56.203 56.400 0.037 0.000 0.901 346 E CB 0.647 30.362 29.700 0.026 0.000 0.967 346 E HN 0.075 nan 8.360 nan 0.000 0.435 347 V N 7.600 127.537 119.914 0.038 0.000 2.372 347 V HA 0.029 4.150 4.120 0.002 0.000 0.261 347 V C 1.110 177.189 176.094 -0.025 0.000 1.055 347 V CA 0.165 62.481 62.300 0.027 0.000 0.930 347 V CB 0.280 32.119 31.823 0.026 0.000 1.031 347 V HN 0.666 nan 8.190 nan 0.000 0.479 348 I N 1.650 122.197 120.570 -0.038 0.000 3.645 348 I HA 0.360 4.531 4.170 0.002 0.000 0.300 348 I C 0.652 176.670 176.117 -0.164 0.000 1.260 348 I CA 0.538 61.795 61.300 -0.071 0.000 1.365 348 I CB 0.329 38.312 38.000 -0.029 0.000 1.077 348 I HN 0.625 nan 8.210 nan 0.000 0.439 349 Q N 1.156 120.805 119.800 -0.252 0.000 2.426 349 Q HA 0.440 4.781 4.340 0.002 0.000 0.278 349 Q C -1.547 174.067 176.000 -0.643 0.000 1.007 349 Q CA -0.643 54.849 55.803 -0.518 0.000 0.850 349 Q CB 2.624 30.951 28.738 -0.685 0.000 1.427 349 Q HN 0.371 nan 8.270 nan 0.000 0.391 350 E N 2.215 121.906 120.200 -0.847 0.000 2.366 350 E HA 0.486 4.837 4.350 0.002 0.000 0.278 350 E C -1.744 174.407 176.600 -0.749 0.000 0.923 350 E CA -0.542 55.501 56.400 -0.595 0.000 0.761 350 E CB 1.555 31.095 29.700 -0.267 0.000 1.231 350 E HN 0.501 nan 8.360 nan 0.000 0.443 351 W N 1.500 122.712 121.300 -0.147 0.000 3.022 351 W HA 0.299 4.959 4.660 0.001 0.000 0.335 351 W C -0.063 176.385 176.519 -0.119 0.000 1.133 351 W CA -0.866 56.361 57.345 -0.197 0.000 1.219 351 W CB 1.945 31.231 29.460 -0.289 0.000 1.409 351 W HN 0.447 nan 8.180 nan 0.000 0.507 352 S N 1.233 116.977 115.700 0.073 0.000 2.564 352 S HA 0.069 4.541 4.470 0.002 0.000 0.278 352 S C 0.859 175.481 174.600 0.037 0.000 1.333 352 S CA -0.301 57.907 58.200 0.015 0.000 1.048 352 S CB 0.820 63.988 63.200 -0.053 0.000 0.900 352 S HN 0.433 nan 8.310 nan 0.000 0.505 353 L N 4.574 125.803 121.223 0.010 0.000 2.127 353 L HA -0.065 4.276 4.340 0.002 0.000 0.211 353 L C 2.832 179.694 176.870 -0.014 0.000 1.089 353 L CA 2.509 57.344 54.840 -0.007 0.000 0.757 353 L CB -1.166 40.866 42.059 -0.045 0.000 0.899 353 L HN 1.003 nan 8.230 nan 0.000 0.434 354 T N -4.767 109.770 114.554 -0.027 0.000 3.051 354 T HA -0.123 4.228 4.350 0.002 0.000 0.269 354 T C 1.417 176.080 174.700 -0.063 0.000 1.127 354 T CA 1.409 63.498 62.100 -0.018 0.000 1.107 354 T CB -0.788 68.072 68.868 -0.014 0.000 0.898 354 T HN 0.471 nan 8.240 nan 0.000 0.517 355 N N 0.401 119.001 118.700 -0.166 0.000 2.412 355 N HA 0.263 5.004 4.740 0.002 0.000 0.184 355 N C -0.131 175.435 175.510 0.093 0.000 1.101 355 N CA -0.142 52.681 53.050 -0.379 0.000 0.881 355 N CB -0.058 38.081 38.487 -0.579 0.000 0.969 355 N HN 0.441 nan 8.380 nan 0.000 0.459 356 I N 1.366 122.007 120.570 0.118 0.000 2.471 356 I HA -0.025 4.146 4.170 0.002 0.000 0.286 356 I C 1.446 177.656 176.117 0.155 0.000 1.079 356 I CA 0.137 61.500 61.300 0.106 0.000 1.398 356 I CB 1.250 39.252 38.000 0.004 0.000 1.403 356 I HN 0.068 nan 8.210 nan 0.000 0.530 357 K N 7.029 127.506 120.400 0.128 0.000 2.141 357 K HA 0.181 4.502 4.320 0.002 0.000 0.202 357 K C 0.199 176.859 176.600 0.101 0.000 1.045 357 K CA 0.497 56.862 56.287 0.129 0.000 0.971 357 K CB 0.522 33.088 32.500 0.111 0.000 0.795 357 K HN 0.692 nan 8.250 nan 0.000 0.459 358 R N -1.038 119.483 120.500 0.035 0.000 2.734 358 R HA 0.383 4.724 4.340 0.002 0.000 0.271 358 R C -1.844 174.449 176.300 -0.011 0.000 1.021 358 R CA -1.142 54.929 56.100 -0.047 0.000 0.893 358 R CB 0.682 30.842 30.300 -0.234 0.000 1.244 358 R HN 0.147 nan 8.270 nan 0.000 0.464 359 W N -0.383 120.749 121.300 -0.280 0.000 3.167 359 W HA 0.853 5.513 4.660 0.001 0.000 0.324 359 W C -1.931 174.390 176.519 -0.329 0.000 1.230 359 W CA -1.023 56.095 57.345 -0.379 0.000 1.184 359 W CB 1.680 31.009 29.460 -0.218 0.000 1.414 359 W HN 0.868 nan 8.180 nan 0.000 0.551 360 A N 1.853 124.446 122.820 -0.378 0.000 2.459 360 A HA 0.902 5.223 4.320 0.002 0.000 0.296 360 A C -1.325 176.124 177.584 -0.224 0.000 1.039 360 A CA -0.523 51.327 52.037 -0.311 0.000 0.698 360 A CB 1.060 19.862 19.000 -0.329 0.000 1.261 360 A HN 1.624 nan 8.150 nan 0.000 0.405 361 A N 1.309 124.120 122.820 -0.015 0.000 2.340 361 A HA 0.923 5.244 4.320 0.002 0.000 0.331 361 A C 0.312 177.897 177.584 0.002 0.000 1.140 361 A CA 0.173 52.266 52.037 0.092 0.000 0.801 361 A CB 0.995 20.108 19.000 0.190 0.000 1.234 361 A HN 2.242 nan 8.150 nan 0.000 0.469 362 S N 0.899 116.605 115.700 0.011 0.000 2.740 362 S HA 0.730 5.201 4.470 0.002 0.000 0.300 362 S C -2.498 172.109 174.600 0.011 0.000 1.147 362 S CA -1.161 57.036 58.200 -0.005 0.000 0.871 362 S CB 1.164 64.351 63.200 -0.022 0.000 1.173 362 S HN 0.262 nan 8.310 nan 0.000 0.510 363 P HA 0.128 nan 4.420 nan 0.000 0.228 363 P C 0.309 177.616 177.300 0.012 0.000 1.151 363 P CA 1.013 64.117 63.100 0.007 0.000 0.770 363 P CB -0.015 31.686 31.700 0.001 0.000 0.786 364 K N -1.739 118.668 120.400 0.012 0.000 2.477 364 K HA 0.207 4.528 4.320 0.002 0.000 0.208 364 K C 0.295 176.907 176.600 0.020 0.000 1.117 364 K CA 0.095 56.391 56.287 0.015 0.000 1.039 364 K CB 0.882 33.387 32.500 0.008 0.000 0.937 364 K HN 0.118 nan 8.250 nan 0.000 0.570 365 S N -0.413 115.302 115.700 0.025 0.000 2.625 365 S HA 0.630 5.101 4.470 0.002 0.000 0.271 365 S C -1.624 173.024 174.600 0.080 0.000 1.161 365 S CA -0.904 57.313 58.200 0.029 0.000 0.820 365 S CB 1.578 64.770 63.200 -0.013 0.000 1.137 365 S HN 0.076 nan 8.310 nan 0.000 0.470 366 F N 0.668 120.562 119.950 -0.094 0.000 2.561 366 F HA 0.725 5.254 4.527 0.003 0.000 0.313 366 F C -1.098 174.621 175.800 -0.135 0.000 1.126 366 F CA 0.030 57.966 58.000 -0.108 0.000 0.918 366 F CB 2.272 41.199 39.000 -0.121 0.000 1.199 366 F HN 0.776 nan 8.300 nan 0.000 0.444 367 T N 6.882 120.796 114.554 -1.067 0.000 2.881 367 T HA 0.560 4.911 4.350 0.002 0.000 0.290 367 T C -0.977 173.190 174.700 -0.888 0.000 1.000 367 T CA -0.507 61.142 62.100 -0.752 0.000 0.978 367 T CB 1.471 70.058 68.868 -0.468 0.000 0.997 367 T HN 0.477 nan 8.240 nan 0.000 0.443 368 L N 3.073 123.907 121.223 -0.649 0.000 2.282 368 L HA 0.553 4.894 4.340 0.002 0.000 0.288 368 L C -0.325 176.075 176.870 -0.783 0.000 1.033 368 L CA -0.775 53.640 54.840 -0.709 0.000 0.807 368 L CB 1.243 42.828 42.059 -0.790 0.000 1.209 368 L HN 0.540 nan 8.230 nan 0.000 0.423 369 D N 2.328 122.286 120.400 -0.737 0.000 2.381 369 D HA 0.274 4.915 4.640 0.002 0.000 0.235 369 D C -0.181 175.875 176.300 -0.407 0.000 1.068 369 D CA -0.332 53.377 54.000 -0.484 0.000 0.832 369 D CB 1.055 41.565 40.800 -0.482 0.000 1.101 369 D HN 0.221 nan 8.370 nan 0.000 0.515 370 F N 2.206 122.221 119.950 0.109 0.000 2.664 370 F HA 0.344 4.871 4.527 0.001 0.000 0.303 370 F C 1.933 177.894 175.800 0.268 0.000 1.092 370 F CA 0.123 58.213 58.000 0.149 0.000 1.305 370 F CB 0.082 39.162 39.000 0.133 0.000 1.054 370 F HN 0.601 nan 8.300 nan 0.000 0.565 371 G N 0.943 109.936 108.800 0.322 0.000 2.614 371 G HA2 -0.382 3.579 3.960 0.002 0.000 0.303 371 G HA3 -0.382 3.579 3.960 0.002 0.000 0.303 371 G C 0.784 175.817 174.900 0.223 0.000 1.270 371 G CA 0.677 45.925 45.100 0.246 0.000 0.988 371 G HN 0.238 nan 8.290 nan 0.000 0.551 372 D N -0.133 120.329 120.400 0.104 0.000 2.378 372 D HA 0.049 4.690 4.640 0.002 0.000 0.222 372 D C 1.987 178.247 176.300 -0.067 0.000 0.980 372 D CA 0.955 54.948 54.000 -0.011 0.000 0.907 372 D CB -0.138 40.597 40.800 -0.108 0.000 0.899 372 D HN 0.469 nan 8.370 nan 0.000 0.527 373 Y N 0.897 121.292 120.300 0.158 0.000 2.200 373 Y HA -0.110 4.441 4.550 0.002 0.000 0.290 373 Y C 1.554 177.538 175.900 0.140 0.000 1.137 373 Y CA 0.864 59.054 58.100 0.151 0.000 1.163 373 Y CB 0.145 38.720 38.460 0.192 0.000 0.988 373 Y HN 0.055 nan 8.280 nan 0.000 0.518 374 Q N -0.677 119.314 119.800 0.318 0.000 2.565 374 Q HA 0.288 4.629 4.340 0.002 0.000 0.294 374 Q C -1.862 174.260 176.000 0.204 0.000 1.005 374 Q CA -1.070 54.874 55.803 0.236 0.000 0.771 374 Q CB 1.826 30.718 28.738 0.257 0.000 1.486 374 Q HN 0.013 nan 8.270 nan 0.000 0.422 375 D N -0.027 120.459 120.400 0.143 0.000 2.347 375 D HA 0.524 5.165 4.640 0.002 0.000 0.235 375 D C -0.372 175.983 176.300 0.093 0.000 1.149 375 D CA 1.306 55.360 54.000 0.090 0.000 0.850 375 D CB 0.580 41.413 40.800 0.055 0.000 1.061 375 D HN 0.948 nan 8.370 nan 0.000 0.487 376 G N 2.376 111.196 108.800 0.033 0.000 2.911 376 G HA2 -0.106 3.855 3.960 0.002 0.000 0.686 376 G HA3 -0.106 3.855 3.960 0.002 0.000 0.686 376 G C -0.958 174.028 174.900 0.144 0.000 1.136 376 G CA -1.030 44.059 45.100 -0.018 0.000 0.764 376 G HN 0.262 nan 8.290 nan 0.000 0.626 377 Y N 0.313 120.688 120.300 0.126 0.000 2.357 377 Y HA 0.516 5.068 4.550 0.004 0.000 0.340 377 Y C 0.695 176.710 175.900 0.192 0.000 1.260 377 Y CA -1.024 57.119 58.100 0.072 0.000 1.425 377 Y CB 0.470 38.892 38.460 -0.064 0.000 1.326 377 Y HN 0.659 nan 8.280 nan 0.000 0.580 378 Y N 1.143 121.559 120.300 0.194 0.000 2.353 378 Y HA 0.517 5.068 4.550 0.001 0.000 0.340 378 Y C -0.718 175.211 175.900 0.048 0.000 0.972 378 Y CA -0.870 57.334 58.100 0.173 0.000 1.157 378 Y CB 0.623 39.232 38.460 0.248 0.000 1.157 378 Y HN 0.537 nan 8.280 nan 0.000 0.495 379 S N 5.499 121.021 115.700 -0.296 0.000 2.500 379 S HA 0.768 5.239 4.470 0.002 0.000 0.301 379 S C -0.926 173.456 174.600 -0.364 0.000 1.092 379 S CA -0.740 57.283 58.200 -0.295 0.000 1.030 379 S CB 1.460 64.594 63.200 -0.110 0.000 1.031 379 S HN 0.704 nan 8.310 nan 0.000 0.483 380 V N 0.239 120.005 119.914 -0.246 0.000 2.962 380 V HA 0.657 4.778 4.120 0.002 0.000 0.313 380 V C -1.343 174.738 176.094 -0.023 0.000 1.099 380 V CA -1.094 61.126 62.300 -0.134 0.000 0.971 380 V CB 1.888 33.654 31.823 -0.096 0.000 1.028 380 V HN 0.673 nan 8.190 nan 0.000 0.430 381 Q N 1.761 121.564 119.800 0.005 0.000 2.267 381 Q HA 0.747 5.088 4.340 0.002 0.000 0.255 381 Q C -0.065 175.960 176.000 0.042 0.000 0.923 381 Q CA 0.217 56.034 55.803 0.023 0.000 0.925 381 Q CB 1.403 30.154 28.738 0.023 0.000 1.195 381 Q HN 1.120 nan 8.270 nan 0.000 0.417 382 T N -0.820 113.760 114.554 0.043 0.000 3.003 382 T HA 0.243 4.594 4.350 0.002 0.000 0.354 382 T C 0.046 174.768 174.700 0.036 0.000 1.651 382 T CA -0.117 62.011 62.100 0.047 0.000 1.103 382 T CB 0.826 69.720 68.868 0.043 0.000 1.450 382 T HN 0.607 nan 8.240 nan 0.000 0.484 383 T N 0.080 114.655 114.554 0.036 0.000 3.086 383 T HA 0.354 4.705 4.350 0.002 0.000 0.250 383 T C 0.655 175.369 174.700 0.023 0.000 1.074 383 T CA 0.082 62.199 62.100 0.028 0.000 0.988 383 T CB -0.037 68.848 68.868 0.029 0.000 0.988 383 T HN 0.668 nan 8.240 nan 0.000 0.530 384 E N 0.645 120.853 120.200 0.014 0.000 2.569 384 E HA 0.289 4.640 4.350 0.002 0.000 0.205 384 E C 1.876 178.400 176.600 -0.126 0.000 1.006 384 E CA -0.303 56.090 56.400 -0.012 0.000 0.985 384 E CB 0.221 29.967 29.700 0.077 0.000 1.060 384 E HN 0.580 nan 8.360 nan 0.000 0.460 385 G N 1.767 110.524 108.800 -0.072 0.000 2.440 385 G HA2 -0.283 3.678 3.960 0.002 0.000 0.218 385 G HA3 -0.283 3.678 3.960 0.002 0.000 0.218 385 G C 1.431 176.284 174.900 -0.078 0.000 1.154 385 G CA 0.492 45.554 45.100 -0.063 0.000 0.767 385 G HN 0.167 nan 8.290 nan 0.000 0.552 386 E N 0.718 120.901 120.200 -0.029 0.000 2.110 386 E HA -0.160 4.191 4.350 0.002 0.000 0.193 386 E C 2.834 179.397 176.600 -0.062 0.000 0.988 386 E CA 1.339 57.732 56.400 -0.011 0.000 0.804 386 E CB -0.181 29.518 29.700 -0.002 0.000 0.745 386 E HN 0.706 nan 8.360 nan 0.000 0.458 387 Q N 0.452 120.194 119.800 -0.097 0.000 2.123 387 Q HA -0.080 4.261 4.340 0.002 0.000 0.199 387 Q C 2.364 178.216 176.000 -0.247 0.000 0.966 387 Q CA 0.949 56.697 55.803 -0.091 0.000 0.845 387 Q CB -0.576 28.177 28.738 0.025 0.000 0.907 387 Q HN 0.336 nan 8.270 nan 0.000 0.439 388 I N 1.923 122.139 120.570 -0.590 0.000 2.226 388 I HA -0.233 3.938 4.170 0.002 0.000 0.245 388 I C 2.634 178.406 176.117 -0.575 0.000 1.100 388 I CA 1.144 61.885 61.300 -0.931 0.000 1.374 388 I CB -0.535 36.561 38.000 -1.506 0.000 1.057 388 I HN 0.185 nan 8.210 nan 0.000 0.413 389 A N 0.230 122.862 122.820 -0.312 0.000 1.902 389 A HA -0.296 4.025 4.320 0.002 0.000 0.217 389 A C 2.265 179.907 177.584 0.096 0.000 1.181 389 A CA 2.049 54.172 52.037 0.144 0.000 0.623 389 A CB -0.636 18.587 19.000 0.372 0.000 0.818 389 A HN 0.435 nan 8.150 nan 0.000 0.443 390 Q N -0.899 118.896 119.800 -0.008 0.000 2.079 390 Q HA -0.100 4.241 4.340 0.002 0.000 0.200 390 Q C 1.848 177.778 176.000 -0.117 0.000 0.974 390 Q CA 1.521 57.310 55.803 -0.022 0.000 0.840 390 Q CB -0.393 28.323 28.738 -0.036 0.000 0.898 390 Q HN 0.496 nan 8.270 nan 0.000 0.430 391 L N -0.107 121.011 121.223 -0.175 0.000 2.017 391 L HA -0.110 4.231 4.340 0.002 0.000 0.208 391 L C 1.990 178.650 176.870 -0.350 0.000 1.073 391 L CA 1.637 56.311 54.840 -0.278 0.000 0.745 391 L CB -0.536 41.436 42.059 -0.145 0.000 0.894 391 L HN 0.366 nan 8.230 nan 0.000 0.432 392 I N -0.637 119.770 120.570 -0.272 0.000 2.127 392 I HA -0.366 3.805 4.170 0.002 0.000 0.241 392 I C 2.593 178.489 176.117 -0.369 0.000 1.075 392 I CA 1.466 62.552 61.300 -0.357 0.000 1.334 392 I CB -0.673 36.934 38.000 -0.655 0.000 1.040 392 I HN 0.346 nan 8.210 nan 0.000 0.405 393 A N 0.773 123.478 122.820 -0.192 0.000 1.908 393 A HA -0.184 4.137 4.320 0.002 0.000 0.218 393 A C 2.453 180.031 177.584 -0.010 0.000 1.181 393 A CA 2.093 54.185 52.037 0.091 0.000 0.627 393 A CB -1.589 17.591 19.000 0.300 0.000 0.818 393 A HN 0.492 nan 8.150 nan 0.000 0.445 394 G N -1.738 106.985 108.800 -0.128 0.000 2.440 394 G HA2 -0.216 3.746 3.960 0.002 0.000 0.218 394 G HA3 -0.216 3.746 3.960 0.002 0.000 0.218 394 G C 1.448 176.274 174.900 -0.124 0.000 1.154 394 G CA 1.268 46.265 45.100 -0.171 0.000 0.767 394 G HN 0.513 nan 8.290 nan 0.000 0.552 395 Y N 0.361 120.617 120.300 -0.073 0.000 2.220 395 Y HA 0.136 4.687 4.550 0.002 0.000 0.291 395 Y C 2.699 178.556 175.900 -0.072 0.000 1.129 395 Y CA -0.094 57.960 58.100 -0.077 0.000 1.161 395 Y CB -0.539 37.858 38.460 -0.105 0.000 0.997 395 Y HN 0.127 nan 8.280 nan 0.000 0.522 396 I N -0.089 120.508 120.570 0.045 0.000 2.179 396 I HA -0.310 3.861 4.170 0.002 0.000 0.242 396 I C 1.917 178.077 176.117 0.071 0.000 1.088 396 I CA 1.467 62.780 61.300 0.022 0.000 1.357 396 I CB -0.392 37.576 38.000 -0.053 0.000 1.051 396 I HN 0.079 nan 8.210 nan 0.000 0.409 397 D N 1.209 121.655 120.400 0.078 0.000 2.248 397 D HA -0.189 4.452 4.640 0.002 0.000 0.191 397 D C 0.964 177.300 176.300 0.060 0.000 1.013 397 D CA 1.550 55.592 54.000 0.071 0.000 0.883 397 D CB -0.404 40.427 40.800 0.052 0.000 0.915 397 D HN 0.459 nan 8.370 nan 0.000 0.448 398 I N 0.000 120.609 120.570 0.064 0.000 2.984 398 I HA 0.000 4.171 4.170 0.002 0.000 0.288 398 I CA 0.000 61.334 61.300 0.057 0.000 1.566 398 I CB 0.000 38.038 38.000 0.064 0.000 1.214 398 I HN 0.000 nan 8.210 nan 0.000 0.494