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 2w96_1_A DATA FIRST_RESID 6 DATA SEQUENCE LCCEVETIXX XXXXXXXXXD RVLRAMLKAE ETCAPSVSYF KCVQKEVLPS DATA SEQUENCE MRKIVATWML EVCEEQKCEE EVFPLAMNYL DRFLSLEPVK KSRLQLLGAT DATA SEQUENCE CMFVASKMKE TIPLTAEKLC IYTDNSIRPE ELLQMELLLV NKLKWNLAAM DATA SEQUENCE TPHDFIEHFL SKMPEAEENK QIIRKHAQTF VALCATDVKF ISNPPSMVAA DATA SEQUENCE GSVVAAVQGL NLRSPNNFLS YYRLTRFLSR VIKCDPDCLR ACQEQIEALL DATA SEQUENCE ESSLRQAQQN 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.869 176.870 -0.001 0.000 1.165 6 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 6 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 7 C N 1.046 120.346 119.300 0.000 0.000 2.138 7 C HA 0.452 4.912 4.460 0.001 0.000 0.398 7 C C 1.509 176.501 174.990 0.004 0.000 1.029 7 C CA -0.740 58.280 59.018 0.003 0.000 1.426 7 C CB -1.113 26.629 27.740 0.003 0.000 1.652 7 C HN 0.917 nan 8.230 nan 0.000 0.486 8 C N 1.758 121.062 119.300 0.006 0.000 2.837 8 C HA -0.119 4.342 4.460 0.001 0.000 0.392 8 C C 2.109 177.103 174.990 0.006 0.000 1.226 8 C CA 0.684 59.706 59.018 0.007 0.000 1.766 8 C CB -0.118 27.628 27.740 0.010 0.000 2.631 8 C HN 0.907 nan 8.230 nan 0.000 0.656 9 E N -0.307 119.896 120.200 0.006 0.000 2.452 9 E HA 0.105 4.456 4.350 0.001 0.000 0.197 9 E C 0.766 177.370 176.600 0.006 0.000 1.022 9 E CA 0.373 56.776 56.400 0.005 0.000 0.890 9 E CB 0.328 30.030 29.700 0.004 0.000 0.918 9 E HN 0.571 nan 8.360 nan 0.000 0.496 10 V N -0.095 119.824 119.914 0.007 0.000 6.522 10 V HA 0.317 4.438 4.120 0.001 0.000 0.165 10 V C 0.876 176.976 176.094 0.010 0.000 1.400 10 V CA 0.139 62.444 62.300 0.008 0.000 1.067 10 V CB 1.005 32.833 31.823 0.008 0.000 2.145 10 V HN 0.283 nan 8.190 nan 0.000 0.311 11 E N -1.500 118.707 120.200 0.012 0.000 1.379 11 E HA -0.083 4.268 4.350 0.001 0.000 0.192 11 E C 0.487 177.095 176.600 0.014 0.000 0.755 11 E CA 0.871 57.279 56.400 0.013 0.000 1.015 11 E CB -0.472 29.235 29.700 0.012 0.000 4.096 11 E HN 0.675 nan 8.360 nan 0.000 0.558 12 T N -0.579 113.982 114.554 0.012 0.000 2.954 12 T HA 0.597 4.948 4.350 0.001 0.000 0.252 12 T C 1.004 175.711 174.700 0.013 0.000 0.983 12 T CA 0.863 62.970 62.100 0.013 0.000 0.941 12 T CB 0.927 69.801 68.868 0.010 0.000 1.141 12 T HN 0.999 nan 8.240 nan 0.000 0.500 26 R N 1.297 121.827 120.500 0.051 0.000 2.115 26 R HA 0.091 4.432 4.340 0.001 0.000 0.226 26 R C 2.130 178.433 176.300 0.005 0.000 1.100 26 R CA 0.647 56.763 56.100 0.025 0.000 0.980 26 R CB -0.775 29.539 30.300 0.023 0.000 0.875 26 R HN 0.292 nan 8.270 nan 0.000 0.445 27 V N 1.330 121.248 119.914 0.008 0.000 2.255 27 V HA -0.163 3.958 4.120 0.001 0.000 0.243 27 V C 2.171 178.177 176.094 -0.147 0.000 1.038 27 V CA 1.511 63.782 62.300 -0.048 0.000 1.008 27 V CB -0.561 31.257 31.823 -0.008 0.000 0.645 27 V HN 0.173 nan 8.190 nan 0.000 0.449 28 L N 1.173 122.263 121.223 -0.222 0.000 2.043 28 L HA -0.213 4.127 4.340 0.001 0.000 0.212 28 L C 2.674 179.502 176.870 -0.069 0.000 1.075 28 L CA 2.761 57.425 54.840 -0.293 0.000 0.752 28 L CB -1.152 40.799 42.059 -0.180 0.000 0.891 28 L HN 0.444 nan 8.230 nan 0.000 0.432 29 R N -0.790 119.699 120.500 -0.018 0.000 2.127 29 R HA -0.162 4.179 4.340 0.001 0.000 0.238 29 R C 2.034 178.336 176.300 0.004 0.000 1.134 29 R CA 1.311 57.418 56.100 0.012 0.000 0.975 29 R CB -0.257 30.050 30.300 0.012 0.000 0.865 29 R HN 0.546 nan 8.270 nan 0.000 0.447 30 A N 0.681 123.485 122.820 -0.027 0.000 1.897 30 A HA -0.098 4.222 4.320 0.001 0.000 0.215 30 A C 2.165 179.731 177.584 -0.030 0.000 1.181 30 A CA 1.106 53.126 52.037 -0.027 0.000 0.620 30 A CB -0.317 18.658 19.000 -0.041 0.000 0.821 30 A HN 0.305 nan 8.150 nan 0.000 0.443 31 M N -0.329 119.221 119.600 -0.084 0.000 2.108 31 M HA -0.130 4.351 4.480 0.001 0.000 0.261 31 M C 2.018 178.402 176.300 0.139 0.000 1.066 31 M CA 1.405 56.642 55.300 -0.105 0.000 1.107 31 M CB -0.562 31.756 32.600 -0.471 0.000 1.356 31 M HN 0.342 nan 8.290 nan 0.000 0.406 32 L N -0.216 121.117 121.223 0.183 0.000 2.131 32 L HA -0.215 4.126 4.340 0.001 0.000 0.210 32 L C 2.437 179.361 176.870 0.091 0.000 1.092 32 L CA 1.289 56.237 54.840 0.180 0.000 0.759 32 L CB -0.592 41.540 42.059 0.122 0.000 0.903 32 L HN 0.323 nan 8.230 nan 0.000 0.435 33 K N 0.020 120.455 120.400 0.058 0.000 2.007 33 K HA -0.075 4.246 4.320 0.001 0.000 0.206 33 K C 2.311 178.934 176.600 0.039 0.000 1.047 33 K CA 1.165 57.474 56.287 0.036 0.000 0.937 33 K CB -0.262 32.251 32.500 0.021 0.000 0.718 33 K HN 0.218 nan 8.250 nan 0.000 0.438 34 A N 2.528 125.372 122.820 0.040 0.000 1.884 34 A HA -0.299 4.022 4.320 0.001 0.000 0.219 34 A C 2.145 179.763 177.584 0.057 0.000 1.197 34 A CA 2.309 54.370 52.037 0.042 0.000 0.637 34 A CB -0.816 18.201 19.000 0.029 0.000 0.827 34 A HN 0.589 nan 8.150 nan 0.000 0.450 35 E N 0.117 120.368 120.200 0.084 0.000 2.118 35 E HA -0.266 4.085 4.350 0.001 0.000 0.195 35 E C 1.620 178.240 176.600 0.035 0.000 0.992 35 E CA 1.485 57.932 56.400 0.077 0.000 0.804 35 E CB -0.483 29.288 29.700 0.119 0.000 0.741 35 E HN 0.741 nan 8.360 nan 0.000 0.458 36 E N 0.432 120.650 120.200 0.030 0.000 2.160 36 E HA -0.190 4.161 4.350 0.001 0.000 0.195 36 E C 2.185 178.796 176.600 0.019 0.000 0.991 36 E CA 1.856 58.264 56.400 0.014 0.000 0.810 36 E CB -0.233 29.475 29.700 0.013 0.000 0.742 36 E HN 0.589 nan 8.360 nan 0.000 0.466 37 T N -2.290 112.282 114.554 0.030 0.000 3.085 37 T HA -0.021 4.330 4.350 0.001 0.000 0.263 37 T C 1.442 176.168 174.700 0.043 0.000 1.127 37 T CA 0.367 62.488 62.100 0.034 0.000 1.103 37 T CB -0.130 68.760 68.868 0.037 0.000 0.921 37 T HN 0.116 nan 8.240 nan 0.000 0.510 38 C N 2.506 121.833 119.300 0.045 0.000 2.742 38 C HA 0.797 5.258 4.460 0.001 0.000 0.283 38 C C 1.200 176.215 174.990 0.041 0.000 1.451 38 C CA -1.403 57.651 59.018 0.059 0.000 1.785 38 C CB -1.685 26.102 27.740 0.078 0.000 2.664 38 C HN 0.743 nan 8.230 nan 0.000 0.544 39 A N 3.042 125.876 122.820 0.024 0.000 2.366 39 A HA 0.606 4.927 4.320 0.001 0.000 0.272 39 A C -1.598 176.007 177.584 0.034 0.000 1.135 39 A CA -0.568 51.475 52.037 0.011 0.000 0.804 39 A CB 0.143 19.141 19.000 -0.002 0.000 1.064 39 A HN 0.410 nan 8.150 nan 0.000 0.499 40 P HA 0.171 nan 4.420 nan 0.000 0.282 40 P C -0.003 177.358 177.300 0.102 0.000 1.286 40 P CA -0.329 62.828 63.100 0.096 0.000 0.777 40 P CB 0.605 32.404 31.700 0.166 0.000 1.184 41 S N -1.070 114.729 115.700 0.165 0.000 2.508 41 S HA 0.150 4.621 4.470 0.001 0.000 0.284 41 S C 0.987 175.661 174.600 0.124 0.000 1.192 41 S CA -0.770 57.511 58.200 0.135 0.000 1.070 41 S CB 0.484 63.766 63.200 0.136 0.000 1.004 41 S HN 0.282 nan 8.310 nan 0.000 0.493 42 V N 4.614 124.555 119.914 0.045 0.000 2.809 42 V HA 0.013 4.134 4.120 0.001 0.000 0.256 42 V C 1.505 177.577 176.094 -0.035 0.000 1.080 42 V CA 2.078 64.376 62.300 -0.004 0.000 1.102 42 V CB -0.082 31.741 31.823 0.001 0.000 0.705 42 V HN 0.947 nan 8.190 nan 0.000 0.475 43 S N -1.352 114.349 115.700 0.002 0.000 2.588 43 S HA 0.105 4.576 4.470 0.001 0.000 0.245 43 S C 1.263 175.893 174.600 0.050 0.000 1.021 43 S CA 0.023 58.233 58.200 0.017 0.000 1.006 43 S CB -0.570 62.649 63.200 0.032 0.000 0.830 43 S HN 0.787 nan 8.310 nan 0.000 0.468 44 Y N -0.816 119.486 120.300 0.002 0.000 2.373 44 Y HA 0.260 4.811 4.550 0.001 0.000 0.293 44 Y C 1.403 177.248 175.900 -0.093 0.000 1.129 44 Y CA 0.073 58.120 58.100 -0.088 0.000 1.226 44 Y CB -0.585 37.769 38.460 -0.176 0.000 1.000 44 Y HN 0.258 nan 8.280 nan 0.000 0.549 45 F N 1.455 121.395 119.950 -0.017 0.000 2.293 45 F HA -0.044 4.483 4.527 0.001 0.000 0.300 45 F C 2.535 178.366 175.800 0.052 0.000 1.086 45 F CA 1.606 59.640 58.000 0.056 0.000 1.375 45 F CB -0.081 38.873 39.000 -0.077 0.000 1.045 45 F HN 0.023 nan 8.300 nan 0.000 0.516 46 K N -0.400 120.116 120.400 0.194 0.000 2.078 46 K HA -0.061 4.259 4.320 0.001 0.000 0.203 46 K C 1.879 178.533 176.600 0.091 0.000 1.043 46 K CA 1.395 57.753 56.287 0.117 0.000 0.960 46 K CB -0.275 32.271 32.500 0.077 0.000 0.761 46 K HN 0.224 nan 8.250 nan 0.000 0.448 47 C N 0.372 119.722 119.300 0.083 0.000 2.514 47 C HA 0.141 4.602 4.460 0.001 0.000 0.271 47 C C 2.147 177.165 174.990 0.047 0.000 1.399 47 C CA -0.170 58.882 59.018 0.057 0.000 1.765 47 C CB -0.085 27.683 27.740 0.047 0.000 1.893 47 C HN 0.308 nan 8.230 nan 0.000 0.531 48 V N -1.597 118.356 119.914 0.065 0.000 3.137 48 V HA 0.088 4.209 4.120 0.001 0.000 0.236 48 V C 0.343 176.450 176.094 0.021 0.000 1.260 48 V CA 0.650 62.963 62.300 0.021 0.000 1.244 48 V CB -0.377 31.433 31.823 -0.021 0.000 1.016 48 V HN 0.280 nan 8.190 nan 0.000 0.477 49 Q N 0.906 120.749 119.800 0.073 0.000 2.259 49 Q HA 0.356 4.697 4.340 0.001 0.000 0.249 49 Q C 0.013 176.075 176.000 0.104 0.000 0.914 49 Q CA 0.053 55.906 55.803 0.084 0.000 0.904 49 Q CB 1.778 30.598 28.738 0.137 0.000 1.213 49 Q HN 0.336 nan 8.270 nan 0.000 0.428 50 K N 0.875 121.322 120.400 0.079 0.000 2.370 50 K HA 0.122 4.443 4.320 0.001 0.000 0.194 50 K C 0.968 177.617 176.600 0.081 0.000 1.070 50 K CA 0.481 56.812 56.287 0.072 0.000 0.998 50 K CB 0.922 33.449 32.500 0.046 0.000 0.911 50 K HN 0.481 nan 8.250 nan 0.000 0.533 51 E N -0.106 120.148 120.200 0.091 0.000 2.354 51 E HA 0.123 4.473 4.350 0.001 0.000 0.203 51 E C -0.278 176.400 176.600 0.128 0.000 0.841 51 E CA -0.043 56.410 56.400 0.089 0.000 1.046 51 E CB 0.664 30.404 29.700 0.066 0.000 1.040 51 E HN -0.183 nan 8.360 nan 0.000 0.504 52 V N 3.625 123.638 119.914 0.166 0.000 2.485 52 V HA 0.032 4.152 4.120 0.001 0.000 0.287 52 V C 0.062 176.395 176.094 0.398 0.000 1.022 52 V CA 0.695 63.141 62.300 0.243 0.000 1.067 52 V CB 0.018 31.976 31.823 0.224 0.000 0.967 52 V HN 0.128 nan 8.190 nan 0.000 0.479 53 L N 6.878 128.284 121.223 0.306 0.000 2.319 53 L HA 0.437 4.778 4.340 0.001 0.000 0.267 53 L C -1.553 175.331 176.870 0.023 0.000 1.011 53 L CA -1.875 53.050 54.840 0.142 0.000 0.818 53 L CB 1.925 43.996 42.059 0.020 0.000 1.316 53 L HN 0.319 nan 8.230 nan 0.000 0.432 54 P HA -0.196 nan 4.420 nan 0.000 0.216 54 P C 1.505 178.761 177.300 -0.073 0.000 1.150 54 P CA 1.541 64.363 63.100 -0.463 0.000 0.843 54 P CB 0.156 31.481 31.700 -0.624 0.000 0.787 55 S N -2.009 113.656 115.700 -0.059 0.000 2.423 55 S HA -0.111 4.360 4.470 0.001 0.000 0.231 55 S C 1.858 176.492 174.600 0.058 0.000 1.014 55 S CA 1.061 59.264 58.200 0.006 0.000 0.965 55 S CB -1.215 61.981 63.200 -0.007 0.000 0.785 55 S HN 0.074 nan 8.310 nan 0.000 0.495 56 M N 0.978 120.630 119.600 0.087 0.000 2.193 56 M HA 0.093 4.573 4.480 0.001 0.000 0.265 56 M C 2.677 179.075 176.300 0.162 0.000 1.071 56 M CA 1.212 56.582 55.300 0.117 0.000 1.140 56 M CB -0.383 32.294 32.600 0.128 0.000 1.369 56 M HN 0.267 nan 8.290 nan 0.000 0.423 57 R N 1.271 121.912 120.500 0.234 0.000 2.096 57 R HA -0.246 4.095 4.340 0.001 0.000 0.240 57 R C 2.147 178.574 176.300 0.211 0.000 1.139 57 R CA 2.157 58.422 56.100 0.275 0.000 0.952 57 R CB -0.213 30.346 30.300 0.431 0.000 0.854 57 R HN 0.131 nan 8.270 nan 0.000 0.436 58 K N 0.658 121.156 120.400 0.163 0.000 2.074 58 K HA -0.133 4.188 4.320 0.001 0.000 0.209 58 K C 1.959 178.642 176.600 0.139 0.000 1.048 58 K CA 1.757 58.124 56.287 0.133 0.000 0.926 58 K CB -0.284 32.268 32.500 0.087 0.000 0.713 58 K HN 0.276 nan 8.250 nan 0.000 0.444 59 I N -0.128 120.519 120.570 0.128 0.000 2.163 59 I HA -0.259 3.912 4.170 0.001 0.000 0.240 59 I C 2.025 178.253 176.117 0.185 0.000 1.081 59 I CA 1.051 62.428 61.300 0.128 0.000 1.353 59 I CB -0.182 37.872 38.000 0.089 0.000 1.054 59 I HN -0.013 nan 8.210 nan 0.000 0.407 60 V N 1.039 121.069 119.914 0.193 0.000 2.343 60 V HA -0.293 3.827 4.120 0.001 0.000 0.247 60 V C 2.673 178.979 176.094 0.352 0.000 1.051 60 V CA 1.941 64.403 62.300 0.270 0.000 1.036 60 V CB -1.135 30.813 31.823 0.209 0.000 0.654 60 V HN 0.495 nan 8.190 nan 0.000 0.451 61 A N -0.275 122.715 122.820 0.282 0.000 1.902 61 A HA -0.253 4.068 4.320 0.001 0.000 0.217 61 A C 2.504 180.224 177.584 0.228 0.000 1.181 61 A CA 2.512 54.743 52.037 0.324 0.000 0.623 61 A CB -0.969 18.202 19.000 0.285 0.000 0.818 61 A HN 0.489 nan 8.150 nan 0.000 0.443 62 T N -2.531 112.113 114.554 0.149 0.000 2.867 62 T HA -0.187 4.164 4.350 0.001 0.000 0.268 62 T C 1.524 176.228 174.700 0.006 0.000 1.057 62 T CA 1.742 63.859 62.100 0.028 0.000 1.136 62 T CB -0.373 68.525 68.868 0.050 0.000 0.874 62 T HN 0.631 nan 8.240 nan 0.000 0.466 63 W N 1.542 122.824 121.300 -0.030 0.000 2.333 63 W HA -0.097 4.564 4.660 0.002 0.000 0.316 63 W C 2.106 178.566 176.519 -0.099 0.000 1.215 63 W CA 1.681 59.002 57.345 -0.039 0.000 1.278 63 W CB -0.517 28.947 29.460 0.007 0.000 1.154 63 W HN 0.241 nan 8.180 nan 0.000 0.486 64 M N 0.033 119.510 119.600 -0.206 0.000 2.149 64 M HA -0.237 4.243 4.480 0.001 0.000 0.261 64 M C 2.256 178.182 176.300 -0.623 0.000 1.064 64 M CA 1.542 56.587 55.300 -0.424 0.000 1.102 64 M CB -0.887 31.777 32.600 0.106 0.000 1.369 64 M HN 0.144 nan 8.290 nan 0.000 0.408 65 L N 0.437 121.165 121.223 -0.826 0.000 2.072 65 L HA -0.172 4.169 4.340 0.001 0.000 0.205 65 L C 1.852 178.332 176.870 -0.649 0.000 1.079 65 L CA 1.970 56.120 54.840 -1.151 0.000 0.752 65 L CB -0.522 40.750 42.059 -1.312 0.000 0.906 65 L HN 0.355 nan 8.230 nan 0.000 0.436 66 E N -0.537 119.358 120.200 -0.509 0.000 2.077 66 E HA -0.193 4.158 4.350 0.001 0.000 0.193 66 E C 2.216 178.538 176.600 -0.463 0.000 0.989 66 E CA 1.358 57.531 56.400 -0.378 0.000 0.800 66 E CB -0.046 29.505 29.700 -0.247 0.000 0.746 66 E HN 0.362 nan 8.360 nan 0.000 0.452 67 V N 0.961 120.434 119.914 -0.735 0.000 2.255 67 V HA -0.349 3.772 4.120 0.001 0.000 0.247 67 V C 2.442 178.159 176.094 -0.629 0.000 1.051 67 V CA 1.792 63.514 62.300 -0.963 0.000 1.018 67 V CB -0.536 30.518 31.823 -1.281 0.000 0.641 67 V HN 0.495 nan 8.190 nan 0.000 0.445 68 C N -0.341 118.661 119.300 -0.498 0.000 2.413 68 C HA -0.167 4.293 4.460 0.001 0.000 0.276 68 C C 2.663 177.501 174.990 -0.253 0.000 1.248 68 C CA 0.991 59.817 59.018 -0.320 0.000 1.742 68 C CB -1.103 26.480 27.740 -0.261 0.000 2.017 68 C HN 0.624 nan 8.230 nan 0.000 0.481 69 E N 0.565 120.600 120.200 -0.275 0.000 2.051 69 E HA -0.237 4.114 4.350 0.001 0.000 0.192 69 E C 2.108 178.622 176.600 -0.143 0.000 0.991 69 E CA 1.284 57.570 56.400 -0.191 0.000 0.799 69 E CB -0.220 29.363 29.700 -0.195 0.000 0.748 69 E HN 0.538 nan 8.360 nan 0.000 0.449 70 E N 0.654 120.759 120.200 -0.159 0.000 2.077 70 E HA -0.181 4.169 4.350 0.001 0.000 0.193 70 E C 1.780 178.360 176.600 -0.033 0.000 0.989 70 E CA 1.197 57.562 56.400 -0.058 0.000 0.800 70 E CB 0.119 29.835 29.700 0.027 0.000 0.746 70 E HN 0.077 nan 8.360 nan 0.000 0.452 71 Q N 0.180 119.919 119.800 -0.102 0.000 2.403 71 Q HA 0.075 4.415 4.340 0.001 0.000 0.203 71 Q C -0.243 175.722 176.000 -0.058 0.000 0.932 71 Q CA 0.236 56.005 55.803 -0.057 0.000 0.945 71 Q CB 0.258 28.937 28.738 -0.099 0.000 1.045 71 Q HN 0.268 nan 8.270 nan 0.000 0.511 72 K N 0.103 120.458 120.400 -0.075 0.000 3.278 72 K HA -0.180 4.141 4.320 0.001 0.000 0.270 72 K C -0.472 176.088 176.600 -0.066 0.000 0.955 72 K CA 0.098 56.346 56.287 -0.064 0.000 0.723 72 K CB -2.214 30.262 32.500 -0.040 0.000 1.382 72 K HN 0.252 nan 8.250 nan 0.000 0.461 73 C N 1.757 121.004 119.300 -0.088 0.000 2.700 73 C HA 0.059 4.519 4.460 0.001 0.000 0.397 73 C C 1.250 176.193 174.990 -0.077 0.000 1.301 73 C CA -0.714 58.254 59.018 -0.083 0.000 2.219 73 C CB 0.305 27.985 27.740 -0.101 0.000 2.699 73 C HN 0.392 nan 8.230 nan 0.000 0.669 74 E N 1.543 121.699 120.200 -0.075 0.000 2.529 74 E HA -0.064 4.287 4.350 0.001 0.000 0.259 74 E C 0.923 177.447 176.600 -0.128 0.000 0.966 74 E CA 0.380 56.728 56.400 -0.087 0.000 0.937 74 E CB 0.260 29.911 29.700 -0.083 0.000 0.923 74 E HN 0.554 nan 8.360 nan 0.000 0.468 75 E N 2.330 122.436 120.200 -0.157 0.000 2.187 75 E HA -0.236 4.114 4.350 0.001 0.000 0.199 75 E C 1.317 177.620 176.600 -0.496 0.000 1.004 75 E CA 1.633 57.878 56.400 -0.258 0.000 0.813 75 E CB 0.059 29.621 29.700 -0.230 0.000 0.736 75 E HN 0.462 nan 8.360 nan 0.000 0.468 76 E N -0.631 119.295 120.200 -0.456 0.000 2.347 76 E HA -0.071 4.279 4.350 0.001 0.000 0.196 76 E C 1.876 178.364 176.600 -0.187 0.000 1.008 76 E CA 0.431 56.599 56.400 -0.387 0.000 0.852 76 E CB 0.032 29.607 29.700 -0.209 0.000 0.783 76 E HN 0.063 nan 8.360 nan 0.000 0.505 77 V N 0.829 120.663 119.914 -0.134 0.000 2.332 77 V HA -0.261 3.860 4.120 0.001 0.000 0.248 77 V C 1.891 177.968 176.094 -0.027 0.000 1.055 77 V CA 1.770 64.022 62.300 -0.079 0.000 1.038 77 V CB -0.456 31.329 31.823 -0.064 0.000 0.651 77 V HN 0.294 nan 8.190 nan 0.000 0.450 78 F N 2.168 122.026 119.950 -0.152 0.000 2.098 78 F HA 0.029 4.557 4.527 0.001 0.000 0.294 78 F C -0.232 175.490 175.800 -0.130 0.000 1.107 78 F CA 1.138 59.054 58.000 -0.141 0.000 1.234 78 F CB -1.812 37.104 39.000 -0.140 0.000 1.002 78 F HN 0.249 nan 8.300 nan 0.000 0.472 79 P HA -0.160 nan 4.420 nan 0.000 0.217 79 P C 2.061 179.289 177.300 -0.121 0.000 1.150 79 P CA 1.249 64.164 63.100 -0.308 0.000 0.832 79 P CB -0.180 31.598 31.700 0.130 0.000 0.787 80 L N -0.077 121.045 121.223 -0.169 0.000 2.046 80 L HA -0.052 4.289 4.340 0.001 0.000 0.208 80 L C 2.280 178.785 176.870 -0.607 0.000 1.077 80 L CA 2.012 56.644 54.840 -0.347 0.000 0.747 80 L CB -1.572 40.278 42.059 -0.349 0.000 0.896 80 L HN -0.111 nan 8.230 nan 0.000 0.432 81 A N -0.993 121.602 122.820 -0.376 0.000 1.933 81 A HA -0.186 4.135 4.320 0.001 0.000 0.218 81 A C 2.167 179.707 177.584 -0.073 0.000 1.175 81 A CA 1.926 53.845 52.037 -0.196 0.000 0.628 81 A CB -0.489 18.510 19.000 -0.001 0.000 0.814 81 A HN 0.468 nan 8.150 nan 0.000 0.444 82 M N 0.112 119.619 119.600 -0.154 0.000 2.175 82 M HA -0.107 4.374 4.480 0.001 0.000 0.264 82 M C 2.017 178.402 176.300 0.141 0.000 1.063 82 M CA 1.255 56.521 55.300 -0.056 0.000 1.119 82 M CB -1.662 30.724 32.600 -0.358 0.000 1.377 82 M HN 0.667 nan 8.290 nan 0.000 0.415 83 N N 0.398 119.188 118.700 0.150 0.000 2.069 83 N HA -0.221 4.519 4.740 0.001 0.000 0.191 83 N C 1.688 177.327 175.510 0.215 0.000 1.031 83 N CA 1.516 54.661 53.050 0.158 0.000 0.852 83 N CB -0.073 38.444 38.487 0.050 0.000 1.018 83 N HN 0.219 nan 8.380 nan 0.000 0.423 84 Y N 1.434 121.780 120.300 0.077 0.000 2.128 84 Y HA -0.146 4.405 4.550 0.002 0.000 0.284 84 Y C 2.559 178.500 175.900 0.068 0.000 1.154 84 Y CA 0.543 58.675 58.100 0.053 0.000 1.149 84 Y CB -1.156 37.315 38.460 0.018 0.000 0.976 84 Y HN 0.096 nan 8.280 nan 0.000 0.505 85 L N -0.100 121.266 121.223 0.238 0.000 2.017 85 L HA -0.208 4.133 4.340 0.001 0.000 0.208 85 L C 1.987 178.921 176.870 0.108 0.000 1.073 85 L CA 1.921 56.860 54.840 0.165 0.000 0.745 85 L CB -0.451 41.699 42.059 0.153 0.000 0.894 85 L HN 0.041 nan 8.230 nan 0.000 0.432 86 D N -0.344 120.137 120.400 0.135 0.000 2.144 86 D HA -0.170 4.470 4.640 0.001 0.000 0.199 86 D C 2.328 178.603 176.300 -0.040 0.000 0.984 86 D CA 1.133 55.191 54.000 0.097 0.000 0.834 86 D CB -0.082 40.891 40.800 0.289 0.000 0.955 86 D HN 0.362 nan 8.370 nan 0.000 0.465 87 R N -0.456 120.086 120.500 0.070 0.000 2.075 87 R HA -0.088 4.253 4.340 0.001 0.000 0.232 87 R C 2.232 178.532 176.300 -0.001 0.000 1.126 87 R CA 0.734 56.864 56.100 0.051 0.000 0.963 87 R CB -0.405 29.969 30.300 0.123 0.000 0.858 87 R HN 0.138 nan 8.270 nan 0.000 0.435 88 F N 0.816 120.702 119.950 -0.108 0.000 2.134 88 F HA -0.146 4.382 4.527 0.001 0.000 0.299 88 F C 1.689 177.348 175.800 -0.235 0.000 1.097 88 F CA 1.161 59.081 58.000 -0.133 0.000 1.264 88 F CB -0.078 38.865 39.000 -0.094 0.000 1.001 88 F HN -0.080 nan 8.300 nan 0.000 0.479 89 L N -0.300 120.743 121.223 -0.299 0.000 2.362 89 L HA -0.107 4.234 4.340 0.001 0.000 0.219 89 L C 2.316 178.669 176.870 -0.861 0.000 1.134 89 L CA 1.290 55.734 54.840 -0.659 0.000 0.807 89 L CB -1.337 40.139 42.059 -0.971 0.000 0.927 89 L HN 0.049 nan 8.230 nan 0.000 0.447 90 S N -1.270 114.052 115.700 -0.630 0.000 2.522 90 S HA 0.113 4.584 4.470 0.001 0.000 0.227 90 S C 1.677 176.142 174.600 -0.226 0.000 0.986 90 S CA 0.540 58.554 58.200 -0.309 0.000 0.929 90 S CB 0.184 63.317 63.200 -0.111 0.000 0.769 90 S HN 0.360 nan 8.310 nan 0.000 0.529 91 L N -0.303 120.724 121.223 -0.327 0.000 2.803 91 L HA 0.362 4.703 4.340 0.001 0.000 0.246 91 L C 0.021 176.671 176.870 -0.368 0.000 1.100 91 L CA 0.344 55.006 54.840 -0.297 0.000 0.919 91 L CB 0.442 42.332 42.059 -0.282 0.000 1.285 91 L HN 0.052 nan 8.230 nan 0.000 0.522 92 E N 0.460 120.342 120.200 -0.529 0.000 2.292 92 E HA 0.376 4.727 4.350 0.001 0.000 0.272 92 E C -2.596 173.810 176.600 -0.323 0.000 0.881 92 E CA -1.891 54.220 56.400 -0.482 0.000 0.754 92 E CB 2.732 31.927 29.700 -0.842 0.000 1.201 92 E HN -0.224 nan 8.360 nan 0.000 0.425 93 P HA 0.199 nan 4.420 nan 0.000 0.280 93 P C -0.648 176.629 177.300 -0.040 0.000 1.244 93 P CA -0.354 62.694 63.100 -0.087 0.000 0.784 93 P CB 0.814 32.488 31.700 -0.043 0.000 0.913 94 V N 4.002 123.918 119.914 0.003 0.000 2.680 94 V HA 0.314 4.435 4.120 0.001 0.000 0.309 94 V C 0.319 176.444 176.094 0.052 0.000 1.052 94 V CA -0.881 61.454 62.300 0.059 0.000 0.908 94 V CB 1.928 33.820 31.823 0.115 0.000 1.001 94 V HN 0.418 nan 8.190 nan 0.000 0.431 95 K N 2.706 123.135 120.400 0.048 0.000 2.270 95 K HA 0.207 4.528 4.320 0.001 0.000 0.276 95 K C 1.015 177.641 176.600 0.042 0.000 1.023 95 K CA -0.481 55.829 56.287 0.039 0.000 0.955 95 K CB 1.033 33.550 32.500 0.027 0.000 0.975 95 K HN 0.726 nan 8.250 nan 0.000 0.471 96 K N 0.200 120.627 120.400 0.045 0.000 2.281 96 K HA -0.173 4.148 4.320 0.001 0.000 0.203 96 K C 1.683 178.294 176.600 0.019 0.000 1.046 96 K CA 1.809 58.123 56.287 0.045 0.000 0.938 96 K CB -0.102 32.428 32.500 0.050 0.000 0.737 96 K HN 0.534 nan 8.250 nan 0.000 0.458 97 S N 0.908 116.614 115.700 0.009 0.000 2.453 97 S HA 0.014 4.484 4.470 0.001 0.000 0.231 97 S C 1.776 176.364 174.600 -0.021 0.000 1.005 97 S CA -0.053 58.140 58.200 -0.011 0.000 0.949 97 S CB -0.055 63.139 63.200 -0.011 0.000 0.774 97 S HN 0.278 nan 8.310 nan 0.000 0.510 98 R N 0.148 120.646 120.500 -0.004 0.000 2.300 98 R HA 0.311 4.652 4.340 0.001 0.000 0.199 98 R C 1.776 178.072 176.300 -0.008 0.000 0.920 98 R CA 0.042 56.136 56.100 -0.009 0.000 1.046 98 R CB -0.787 29.520 30.300 0.013 0.000 0.984 98 R HN 0.370 nan 8.270 nan 0.000 0.493 99 L N 1.976 123.203 121.223 0.007 0.000 2.012 99 L HA -0.220 4.121 4.340 0.001 0.000 0.210 99 L C 2.508 179.374 176.870 -0.007 0.000 1.073 99 L CA 1.936 56.792 54.840 0.027 0.000 0.748 99 L CB -0.592 41.499 42.059 0.054 0.000 0.891 99 L HN 0.167 nan 8.230 nan 0.000 0.431 100 Q N -1.328 118.425 119.800 -0.080 0.000 2.124 100 Q HA -0.232 4.109 4.340 0.001 0.000 0.202 100 Q C 2.211 178.118 176.000 -0.155 0.000 0.977 100 Q CA 1.801 57.486 55.803 -0.196 0.000 0.850 100 Q CB -0.273 28.249 28.738 -0.360 0.000 0.901 100 Q HN 0.493 nan 8.270 nan 0.000 0.429 101 L N 0.491 121.650 121.223 -0.107 0.000 2.046 101 L HA -0.142 4.199 4.340 0.001 0.000 0.208 101 L C 2.071 178.909 176.870 -0.052 0.000 1.077 101 L CA 1.531 56.323 54.840 -0.080 0.000 0.747 101 L CB -0.765 41.250 42.059 -0.074 0.000 0.896 101 L HN 0.434 nan 8.230 nan 0.000 0.432 102 L N -0.112 121.084 121.223 -0.046 0.000 2.017 102 L HA 0.031 4.371 4.340 0.001 0.000 0.208 102 L C 2.351 179.233 176.870 0.020 0.000 1.073 102 L CA 2.115 56.915 54.840 -0.067 0.000 0.745 102 L CB -1.466 40.567 42.059 -0.042 0.000 0.894 102 L HN 0.290 nan 8.230 nan 0.000 0.432 103 G N -1.068 107.792 108.800 0.101 0.000 2.422 103 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 103 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 103 G C 1.565 176.651 174.900 0.310 0.000 1.146 103 G CA 0.792 46.028 45.100 0.228 0.000 0.769 103 G HN 0.649 nan 8.290 nan 0.000 0.547 104 A N 0.130 123.137 122.820 0.312 0.000 1.968 104 A HA 0.069 4.390 4.320 0.001 0.000 0.217 104 A C 2.504 180.207 177.584 0.198 0.000 1.169 104 A CA 2.229 54.473 52.037 0.345 0.000 0.638 104 A CB -0.628 18.548 19.000 0.293 0.000 0.812 104 A HN 0.279 nan 8.150 nan 0.000 0.446 105 T N -0.905 113.709 114.554 0.101 0.000 2.904 105 T HA -0.134 4.217 4.350 0.001 0.000 0.267 105 T C 1.852 176.637 174.700 0.142 0.000 1.059 105 T CA 1.395 63.541 62.100 0.076 0.000 1.137 105 T CB -0.590 68.240 68.868 -0.062 0.000 0.879 105 T HN 0.564 nan 8.240 nan 0.000 0.467 106 C N 1.188 120.570 119.300 0.137 0.000 2.425 106 C HA 0.087 4.548 4.460 0.001 0.000 0.277 106 C C 2.786 177.935 174.990 0.265 0.000 1.280 106 C CA 0.487 59.648 59.018 0.238 0.000 1.744 106 C CB -1.053 26.821 27.740 0.223 0.000 1.989 106 C HN 0.543 nan 8.230 nan 0.000 0.491 107 M N -0.739 118.983 119.600 0.204 0.000 2.200 107 M HA -0.075 4.405 4.480 0.001 0.000 0.265 107 M C 2.061 178.463 176.300 0.171 0.000 1.066 107 M CA 1.639 57.026 55.300 0.144 0.000 1.127 107 M CB -0.471 32.180 32.600 0.085 0.000 1.379 107 M HN 0.419 nan 8.290 nan 0.000 0.420 108 F N 0.802 120.781 119.950 0.048 0.000 2.075 108 F HA -0.193 4.334 4.527 0.001 0.000 0.297 108 F C 2.055 177.869 175.800 0.024 0.000 1.113 108 F CA 1.581 59.596 58.000 0.025 0.000 1.218 108 F CB -0.499 38.509 39.000 0.012 0.000 0.984 108 F HN -0.189 nan 8.300 nan 0.000 0.472 109 V N 0.455 120.411 119.914 0.069 0.000 2.343 109 V HA -0.268 3.853 4.120 0.001 0.000 0.247 109 V C 2.737 178.899 176.094 0.114 0.000 1.051 109 V CA 1.706 63.989 62.300 -0.028 0.000 1.036 109 V CB -1.759 30.012 31.823 -0.087 0.000 0.654 109 V HN 0.460 nan 8.190 nan 0.000 0.451 110 A N -0.538 122.434 122.820 0.254 0.000 1.933 110 A HA -0.233 4.088 4.320 0.001 0.000 0.218 110 A C 2.556 180.138 177.584 -0.004 0.000 1.175 110 A CA 2.214 54.317 52.037 0.111 0.000 0.628 110 A CB -0.725 18.246 19.000 -0.049 0.000 0.814 110 A HN 0.474 nan 8.150 nan 0.000 0.444 111 S N -0.588 115.092 115.700 -0.033 0.000 2.368 111 S HA -0.151 4.320 4.470 0.001 0.000 0.224 111 S C 2.014 176.548 174.600 -0.110 0.000 1.029 111 S CA 1.636 59.792 58.200 -0.073 0.000 0.988 111 S CB -0.296 62.864 63.200 -0.068 0.000 0.838 111 S HN 0.603 nan 8.310 nan 0.000 0.462 112 K N 0.272 120.563 120.400 -0.181 0.000 2.103 112 K HA -0.043 4.277 4.320 0.001 0.000 0.207 112 K C 2.163 178.706 176.600 -0.094 0.000 1.048 112 K CA 1.336 57.510 56.287 -0.188 0.000 0.930 112 K CB -0.185 32.144 32.500 -0.285 0.000 0.716 112 K HN 0.382 nan 8.250 nan 0.000 0.444 113 M N 0.545 120.114 119.600 -0.051 0.000 2.200 113 M HA -0.080 4.401 4.480 0.001 0.000 0.265 113 M C 1.434 177.721 176.300 -0.021 0.000 1.066 113 M CA 1.537 56.831 55.300 -0.010 0.000 1.127 113 M CB -0.160 32.469 32.600 0.048 0.000 1.379 113 M HN -0.036 nan 8.290 nan 0.000 0.420 114 K N -0.040 120.337 120.400 -0.037 0.000 2.373 114 K HA 0.250 4.571 4.320 0.001 0.000 0.200 114 K C -0.054 176.518 176.600 -0.047 0.000 1.054 114 K CA 0.225 56.486 56.287 -0.044 0.000 1.065 114 K CB 1.086 33.550 32.500 -0.060 0.000 0.886 114 K HN 0.424 nan 8.250 nan 0.000 0.546 115 E N 0.491 120.661 120.200 -0.050 0.000 2.195 115 E HA 0.101 4.452 4.350 0.001 0.000 0.271 115 E C 0.464 177.041 176.600 -0.038 0.000 0.923 115 E CA -0.236 56.137 56.400 -0.046 0.000 0.790 115 E CB 2.021 31.692 29.700 -0.049 0.000 1.155 115 E HN -0.163 nan 8.360 nan 0.000 0.402 116 T N 1.438 115.974 114.554 -0.029 0.000 2.777 116 T HA -0.018 4.333 4.350 0.001 0.000 0.266 116 T C 0.790 175.477 174.700 -0.022 0.000 1.040 116 T CA 0.947 63.033 62.100 -0.022 0.000 1.141 116 T CB -0.052 68.806 68.868 -0.016 0.000 0.868 116 T HN 0.392 nan 8.240 nan 0.000 0.444 117 I N 3.156 123.713 120.570 -0.021 0.000 2.460 117 I HA 0.378 4.549 4.170 0.001 0.000 0.277 117 I C -2.481 173.623 176.117 -0.022 0.000 1.057 117 I CA -2.502 58.788 61.300 -0.016 0.000 1.179 117 I CB 1.756 39.752 38.000 -0.006 0.000 1.329 117 I HN 0.118 nan 8.210 nan 0.000 0.478 118 P HA 0.177 nan 4.420 nan 0.000 0.272 118 P C -0.226 177.068 177.300 -0.011 0.000 1.240 118 P CA -0.383 62.683 63.100 -0.056 0.000 0.791 118 P CB 0.592 32.218 31.700 -0.124 0.000 0.978 119 L N 0.536 121.766 121.223 0.011 0.000 2.485 119 L HA 0.154 4.495 4.340 0.001 0.000 0.275 119 L C 1.252 178.243 176.870 0.201 0.000 1.207 119 L CA 0.028 54.925 54.840 0.095 0.000 0.855 119 L CB -0.338 41.790 42.059 0.115 0.000 1.114 119 L HN 0.484 nan 8.230 nan 0.000 0.485 120 T N -0.769 113.911 114.554 0.211 0.000 2.922 120 T HA 0.432 4.783 4.350 0.001 0.000 0.285 120 T C 1.102 175.963 174.700 0.269 0.000 1.005 120 T CA -0.311 61.947 62.100 0.265 0.000 1.061 120 T CB 1.762 70.719 68.868 0.148 0.000 1.007 120 T HN 0.644 nan 8.240 nan 0.000 0.502 121 A N 0.881 123.815 122.820 0.190 0.000 1.948 121 A HA -0.145 4.176 4.320 0.001 0.000 0.220 121 A C 2.254 179.805 177.584 -0.055 0.000 1.177 121 A CA 2.094 54.011 52.037 -0.200 0.000 0.636 121 A CB -1.077 17.717 19.000 -0.344 0.000 0.815 121 A HN 1.044 nan 8.150 nan 0.000 0.449 122 E N -0.619 119.591 120.200 0.017 0.000 2.046 122 E HA -0.224 4.127 4.350 0.001 0.000 0.190 122 E C 2.030 178.669 176.600 0.065 0.000 0.982 122 E CA 1.420 57.836 56.400 0.027 0.000 0.800 122 E CB -0.086 29.631 29.700 0.029 0.000 0.756 122 E HN 0.385 nan 8.360 nan 0.000 0.449 123 K N 0.672 121.134 120.400 0.104 0.000 2.103 123 K HA -0.103 4.218 4.320 0.001 0.000 0.207 123 K C 2.007 178.768 176.600 0.268 0.000 1.048 123 K CA 1.156 57.536 56.287 0.155 0.000 0.930 123 K CB -0.361 32.243 32.500 0.173 0.000 0.716 123 K HN 0.192 nan 8.250 nan 0.000 0.444 124 L N -0.380 120.984 121.223 0.235 0.000 2.093 124 L HA -0.237 4.104 4.340 0.001 0.000 0.208 124 L C 2.346 179.402 176.870 0.309 0.000 1.085 124 L CA 1.129 56.144 54.840 0.292 0.000 0.755 124 L CB -0.330 41.848 42.059 0.198 0.000 0.904 124 L HN 0.270 nan 8.230 nan 0.000 0.435 125 C N -0.297 119.098 119.300 0.158 0.000 2.440 125 C HA -0.113 4.348 4.460 0.001 0.000 0.278 125 C C 2.671 177.725 174.990 0.108 0.000 1.295 125 C CA 0.175 59.254 59.018 0.101 0.000 1.738 125 C CB -0.639 27.115 27.740 0.023 0.000 1.987 125 C HN 0.433 nan 8.230 nan 0.000 0.492 126 I N -0.299 120.324 120.570 0.089 0.000 2.264 126 I HA -0.265 3.905 4.170 0.001 0.000 0.248 126 I C 2.145 178.267 176.117 0.009 0.000 1.111 126 I CA 1.891 63.193 61.300 0.003 0.000 1.382 126 I CB -0.423 37.530 38.000 -0.079 0.000 1.060 126 I HN 0.345 nan 8.210 nan 0.000 0.418 127 Y N 0.547 120.950 120.300 0.173 0.000 2.509 127 Y HA -0.158 4.393 4.550 0.001 0.000 0.293 127 Y C 2.684 178.830 175.900 0.411 0.000 1.133 127 Y CA 1.464 59.742 58.100 0.296 0.000 1.283 127 Y CB -0.457 38.185 38.460 0.304 0.000 1.001 127 Y HN 0.266 nan 8.280 nan 0.000 0.555 128 T N -4.157 110.607 114.554 0.351 0.000 3.144 128 T HA 0.070 4.421 4.350 0.001 0.000 0.249 128 T C 0.273 174.983 174.700 0.017 0.000 1.089 128 T CA 0.453 62.588 62.100 0.059 0.000 0.989 128 T CB -0.316 68.510 68.868 -0.071 0.000 0.992 128 T HN 0.187 nan 8.240 nan 0.000 0.540 129 D N 1.894 122.326 120.400 0.053 0.000 3.012 129 D HA -0.173 4.468 4.640 0.001 0.000 0.222 129 D C 0.129 176.424 176.300 -0.008 0.000 1.167 129 D CA 1.054 55.059 54.000 0.008 0.000 0.854 129 D CB -1.794 39.006 40.800 -0.000 0.000 1.107 129 D HN 0.576 nan 8.370 nan 0.000 0.421 130 N N -1.860 116.840 118.700 -0.000 0.000 2.741 130 N HA -0.242 4.498 4.740 0.001 0.000 0.250 130 N C 1.148 176.643 175.510 -0.026 0.000 1.115 130 N CA 1.156 54.199 53.050 -0.011 0.000 0.724 130 N CB -1.524 36.955 38.487 -0.014 0.000 1.090 130 N HN 0.483 nan 8.380 nan 0.000 0.558 131 S N -0.045 115.631 115.700 -0.040 0.000 2.402 131 S HA -0.020 4.451 4.470 0.001 0.000 0.229 131 S C 1.002 175.566 174.600 -0.060 0.000 1.021 131 S CA 0.769 58.935 58.200 -0.057 0.000 0.974 131 S CB 0.224 63.372 63.200 -0.086 0.000 0.800 131 S HN 0.525 nan 8.310 nan 0.000 0.484 132 I N -1.060 119.473 120.570 -0.062 0.000 2.947 132 I HA 0.710 4.881 4.170 0.001 0.000 0.314 132 I C -0.675 175.414 176.117 -0.046 0.000 1.028 132 I CA -1.418 59.845 61.300 -0.060 0.000 1.077 132 I CB 1.776 39.730 38.000 -0.076 0.000 1.274 132 I HN -0.018 nan 8.210 nan 0.000 0.485 133 R N 2.602 123.070 120.500 -0.053 0.000 2.807 133 R HA 0.456 4.797 4.340 0.001 0.000 0.276 133 R C -2.284 173.973 176.300 -0.072 0.000 0.979 133 R CA -1.577 54.492 56.100 -0.050 0.000 0.928 133 R CB 1.309 31.585 30.300 -0.041 0.000 1.191 133 R HN 0.342 nan 8.270 nan 0.000 0.471 134 P HA -0.203 nan 4.420 nan 0.000 0.216 134 P C 0.234 177.466 177.300 -0.113 0.000 1.153 134 P CA 1.417 64.451 63.100 -0.111 0.000 0.858 134 P CB 0.309 31.963 31.700 -0.077 0.000 0.789 135 E N -0.257 119.900 120.200 -0.072 0.000 2.153 135 E HA -0.174 4.176 4.350 0.001 0.000 0.194 135 E C 1.894 178.454 176.600 -0.067 0.000 0.988 135 E CA 1.009 57.374 56.400 -0.059 0.000 0.811 135 E CB -0.777 28.901 29.700 -0.036 0.000 0.746 135 E HN 0.425 nan 8.360 nan 0.000 0.466 136 E N 0.324 120.480 120.200 -0.072 0.000 2.077 136 E HA -0.166 4.185 4.350 0.001 0.000 0.193 136 E C 2.018 178.556 176.600 -0.102 0.000 0.989 136 E CA 0.731 57.087 56.400 -0.073 0.000 0.800 136 E CB -0.121 29.539 29.700 -0.067 0.000 0.746 136 E HN 0.145 nan 8.360 nan 0.000 0.452 137 L N 0.995 122.131 121.223 -0.145 0.000 2.017 137 L HA -0.185 4.156 4.340 0.001 0.000 0.208 137 L C 2.154 178.895 176.870 -0.215 0.000 1.073 137 L CA 1.377 56.087 54.840 -0.217 0.000 0.745 137 L CB -0.153 41.698 42.059 -0.347 0.000 0.894 137 L HN 0.128 nan 8.230 nan 0.000 0.432 138 L N -1.271 119.843 121.223 -0.182 0.000 2.131 138 L HA -0.228 4.113 4.340 0.001 0.000 0.210 138 L C 2.545 179.382 176.870 -0.054 0.000 1.092 138 L CA 1.272 56.052 54.840 -0.100 0.000 0.759 138 L CB -0.643 41.381 42.059 -0.059 0.000 0.903 138 L HN 0.428 nan 8.230 nan 0.000 0.435 139 Q N -0.987 118.778 119.800 -0.060 0.000 2.083 139 Q HA -0.139 4.202 4.340 0.001 0.000 0.198 139 Q C 2.382 178.349 176.000 -0.056 0.000 0.969 139 Q CA 1.032 56.811 55.803 -0.041 0.000 0.838 139 Q CB -0.020 28.699 28.738 -0.032 0.000 0.900 139 Q HN 0.376 nan 8.270 nan 0.000 0.436 140 M N 0.734 120.283 119.600 -0.086 0.000 2.108 140 M HA -0.206 4.274 4.480 0.001 0.000 0.261 140 M C 2.016 178.226 176.300 -0.150 0.000 1.066 140 M CA 1.510 56.733 55.300 -0.128 0.000 1.107 140 M CB -0.773 31.736 32.600 -0.153 0.000 1.356 140 M HN 0.296 nan 8.290 nan 0.000 0.406 141 E N 0.275 120.413 120.200 -0.105 0.000 2.097 141 E HA -0.227 4.123 4.350 0.001 0.000 0.196 141 E C 2.046 178.557 176.600 -0.148 0.000 1.000 141 E CA 1.326 57.672 56.400 -0.090 0.000 0.804 141 E CB -0.069 29.659 29.700 0.047 0.000 0.740 141 E HN 0.468 nan 8.360 nan 0.000 0.454 142 L N 0.196 121.364 121.223 -0.092 0.000 2.056 142 L HA -0.196 4.145 4.340 0.001 0.000 0.207 142 L C 2.572 179.411 176.870 -0.052 0.000 1.078 142 L CA 0.549 55.349 54.840 -0.068 0.000 0.749 142 L CB -0.363 41.699 42.059 0.006 0.000 0.901 142 L HN 0.186 nan 8.230 nan 0.000 0.433 143 L N -0.761 120.438 121.223 -0.040 0.000 2.013 143 L HA -0.257 4.084 4.340 0.001 0.000 0.212 143 L C 2.375 179.249 176.870 0.006 0.000 1.073 143 L CA 1.660 56.510 54.840 0.015 0.000 0.753 143 L CB -0.693 41.377 42.059 0.020 0.000 0.890 143 L HN 0.185 nan 8.230 nan 0.000 0.432 144 L N -1.420 119.686 121.223 -0.195 0.000 2.005 144 L HA -0.140 4.201 4.340 0.001 0.000 0.207 144 L C 2.384 179.129 176.870 -0.207 0.000 1.072 144 L CA 1.604 56.276 54.840 -0.279 0.000 0.744 144 L CB -0.590 41.204 42.059 -0.443 0.000 0.895 144 L HN 0.024 nan 8.230 nan 0.000 0.433 145 V N 0.619 120.326 119.914 -0.346 0.000 2.287 145 V HA -0.321 3.799 4.120 0.001 0.000 0.248 145 V C 2.467 178.374 176.094 -0.312 0.000 1.053 145 V CA 2.054 64.027 62.300 -0.544 0.000 1.027 145 V CB -1.076 30.134 31.823 -1.021 0.000 0.646 145 V HN 0.527 nan 8.190 nan 0.000 0.447 146 N N 0.053 118.697 118.700 -0.093 0.000 2.104 146 N HA -0.150 4.590 4.740 0.001 0.000 0.190 146 N C 1.845 177.438 175.510 0.138 0.000 1.024 146 N CA 1.196 54.348 53.050 0.169 0.000 0.853 146 N CB -0.312 38.278 38.487 0.172 0.000 1.008 146 N HN 0.405 nan 8.380 nan 0.000 0.424 147 K N 0.731 121.197 120.400 0.111 0.000 2.148 147 K HA 0.051 4.371 4.320 0.001 0.000 0.204 147 K C 1.655 178.308 176.600 0.088 0.000 1.050 147 K CA 0.475 56.835 56.287 0.121 0.000 0.942 147 K CB -0.090 32.552 32.500 0.237 0.000 0.724 147 K HN 0.274 nan 8.250 nan 0.000 0.446 148 L N 0.459 121.719 121.223 0.062 0.000 2.591 148 L HA 0.062 4.402 4.340 0.001 0.000 0.228 148 L C 0.182 177.099 176.870 0.077 0.000 1.133 148 L CA 0.142 55.007 54.840 0.041 0.000 0.880 148 L CB -0.244 41.792 42.059 -0.039 0.000 1.033 148 L HN 0.123 nan 8.230 nan 0.000 0.450 149 K N -1.215 119.266 120.400 0.135 0.000 3.129 149 K HA -0.244 4.077 4.320 0.001 0.000 0.273 149 K C -0.434 176.376 176.600 0.350 0.000 1.123 149 K CA 0.640 57.061 56.287 0.223 0.000 0.800 149 K CB -1.679 30.898 32.500 0.128 0.000 1.238 149 K HN 0.366 nan 8.250 nan 0.000 0.492 150 W N -1.882 119.402 121.300 -0.027 0.000 3.207 150 W HA -0.243 4.418 4.660 0.001 0.000 0.291 150 W C 0.373 176.881 176.519 -0.018 0.000 1.105 150 W CA 0.891 58.215 57.345 -0.034 0.000 0.612 150 W CB -2.107 27.340 29.460 -0.022 0.000 2.140 150 W HN 0.350 nan 8.180 nan 0.000 1.420 151 N N 1.747 120.545 118.700 0.164 0.000 3.050 151 N HA 0.206 4.947 4.740 0.001 0.000 0.289 151 N C 0.770 176.348 175.510 0.112 0.000 1.209 151 N CA 0.408 53.532 53.050 0.123 0.000 1.154 151 N CB -0.310 38.238 38.487 0.102 0.000 1.444 151 N HN 0.300 nan 8.380 nan 0.000 0.529 152 L N -0.133 121.156 121.223 0.110 0.000 2.554 152 L HA 0.294 4.635 4.340 0.001 0.000 0.225 152 L C 1.210 178.224 176.870 0.240 0.000 1.104 152 L CA -0.051 54.886 54.840 0.161 0.000 0.866 152 L CB 0.019 42.094 42.059 0.027 0.000 1.047 152 L HN 0.298 nan 8.230 nan 0.000 0.468 153 A N 1.269 124.177 122.820 0.146 0.000 3.033 153 A HA 0.565 4.886 4.320 0.001 0.000 0.250 153 A C 0.869 178.504 177.584 0.086 0.000 1.633 153 A CA -0.160 51.937 52.037 0.101 0.000 1.290 153 A CB -0.796 18.246 19.000 0.070 0.000 1.048 153 A HN 0.231 nan 8.150 nan 0.000 0.648 154 A N 1.545 124.431 122.820 0.109 0.000 2.351 154 A HA 0.622 4.943 4.320 0.001 0.000 0.257 154 A C 0.686 178.298 177.584 0.047 0.000 1.087 154 A CA -0.348 51.738 52.037 0.082 0.000 0.798 154 A CB 0.081 19.140 19.000 0.098 0.000 1.033 154 A HN 0.526 nan 8.150 nan 0.000 0.488 155 M N 1.669 121.306 119.600 0.062 0.000 2.243 155 M HA 0.271 4.752 4.480 0.001 0.000 0.341 155 M C 0.799 177.167 176.300 0.114 0.000 1.130 155 M CA 0.365 55.712 55.300 0.079 0.000 1.162 155 M CB 0.225 32.938 32.600 0.189 0.000 1.497 155 M HN 0.917 nan 8.290 nan 0.000 0.456 156 T N -1.131 113.507 114.554 0.140 0.000 2.940 156 T HA 0.547 4.898 4.350 0.001 0.000 0.288 156 T C -2.328 172.543 174.700 0.284 0.000 1.045 156 T CA -1.812 60.415 62.100 0.212 0.000 1.018 156 T CB 1.880 70.885 68.868 0.229 0.000 1.151 156 T HN 0.293 nan 8.240 nan 0.000 0.529 157 P HA -0.055 nan 4.420 nan 0.000 0.219 157 P C 0.880 178.228 177.300 0.081 0.000 1.146 157 P CA 1.248 64.438 63.100 0.151 0.000 0.808 157 P CB -0.151 31.586 31.700 0.061 0.000 0.779 158 H N -1.101 118.039 119.070 0.118 0.000 2.423 158 H HA -0.089 4.467 4.556 0.001 0.000 0.297 158 H C 1.697 177.028 175.328 0.005 0.000 1.075 158 H CA 1.375 57.462 56.048 0.065 0.000 1.342 158 H CB -0.794 28.997 29.762 0.048 0.000 1.395 158 H HN 0.135 nan 8.280 nan 0.000 0.530 159 D N 0.170 120.625 120.400 0.090 0.000 2.104 159 D HA -0.155 4.485 4.640 0.001 0.000 0.194 159 D C 1.763 177.894 176.300 -0.281 0.000 0.994 159 D CA 1.199 55.124 54.000 -0.125 0.000 0.830 159 D CB -0.353 40.297 40.800 -0.250 0.000 0.959 159 D HN 0.329 nan 8.370 nan 0.000 0.452 160 F N 0.787 120.589 119.950 -0.247 0.000 2.187 160 F HA 0.034 4.562 4.527 0.001 0.000 0.295 160 F C 2.484 177.780 175.800 -0.841 0.000 1.091 160 F CA 0.210 57.835 58.000 -0.627 0.000 1.308 160 F CB -0.383 38.236 39.000 -0.634 0.000 1.030 160 F HN -0.124 nan 8.300 nan 0.000 0.487 161 I N 0.198 120.648 120.570 -0.200 0.000 2.068 161 I HA -0.339 3.832 4.170 0.001 0.000 0.238 161 I C 2.437 178.561 176.117 0.012 0.000 1.046 161 I CA 1.488 62.775 61.300 -0.022 0.000 1.306 161 I CB -0.473 37.559 38.000 0.053 0.000 1.023 161 I HN 0.116 nan 8.210 nan 0.000 0.399 162 E N -0.243 119.964 120.200 0.011 0.000 2.118 162 E HA -0.290 4.060 4.350 0.001 0.000 0.195 162 E C 1.974 178.591 176.600 0.028 0.000 0.992 162 E CA 1.565 57.986 56.400 0.036 0.000 0.804 162 E CB -0.627 29.092 29.700 0.033 0.000 0.741 162 E HN 0.619 nan 8.360 nan 0.000 0.458 163 H N -0.019 118.971 119.070 -0.134 0.000 2.299 163 H HA -0.112 4.445 4.556 0.001 0.000 0.302 163 H C 1.755 177.149 175.328 0.109 0.000 1.078 163 H CA 1.678 57.674 56.048 -0.087 0.000 1.323 163 H CB -0.194 29.438 29.762 -0.216 0.000 1.381 163 H HN 0.008 nan 8.280 nan 0.000 0.498 164 F N 0.105 120.172 119.950 0.194 0.000 2.065 164 F HA -0.195 4.332 4.527 0.001 0.000 0.298 164 F C 2.381 178.238 175.800 0.095 0.000 1.112 164 F CA 0.739 58.835 58.000 0.160 0.000 1.212 164 F CB -1.365 37.759 39.000 0.207 0.000 0.975 164 F HN 0.183 nan 8.300 nan 0.000 0.476 165 L N 0.340 121.726 121.223 0.273 0.000 2.129 165 L HA -0.243 4.098 4.340 0.001 0.000 0.212 165 L C 2.611 179.540 176.870 0.098 0.000 1.087 165 L CA 2.099 57.042 54.840 0.172 0.000 0.757 165 L CB -1.670 40.472 42.059 0.139 0.000 0.896 165 L HN 0.324 nan 8.230 nan 0.000 0.434 166 S N -1.698 114.026 115.700 0.039 0.000 2.515 166 S HA -0.110 4.361 4.470 0.001 0.000 0.231 166 S C 1.680 176.277 174.600 -0.006 0.000 0.987 166 S CA 0.546 58.739 58.200 -0.011 0.000 0.936 166 S CB -0.284 62.869 63.200 -0.078 0.000 0.766 166 S HN 0.489 nan 8.310 nan 0.000 0.528 167 K N 0.159 120.582 120.400 0.038 0.000 2.367 167 K HA 0.328 4.648 4.320 0.001 0.000 0.194 167 K C -0.004 176.654 176.600 0.098 0.000 1.027 167 K CA 0.156 56.494 56.287 0.084 0.000 1.075 167 K CB 0.127 32.729 32.500 0.171 0.000 0.845 167 K HN 0.452 nan 8.250 nan 0.000 0.529 168 M N 2.573 122.225 119.600 0.086 0.000 2.180 168 M HA 0.190 4.670 4.480 0.001 0.000 0.350 168 M C -2.092 174.226 176.300 0.029 0.000 1.125 168 M CA -2.062 53.271 55.300 0.056 0.000 1.031 168 M CB 1.319 33.974 32.600 0.093 0.000 1.623 168 M HN -0.251 nan 8.290 nan 0.000 0.451 169 P HA -0.012 nan 4.420 nan 0.000 0.277 169 P C -0.811 176.482 177.300 -0.010 0.000 1.617 169 P CA 0.419 63.513 63.100 -0.009 0.000 0.829 169 P CB -0.278 31.406 31.700 -0.027 0.000 1.774 170 E N 0.584 120.790 120.200 0.009 0.000 2.249 170 E HA 0.416 4.766 4.350 0.001 0.000 0.280 170 E C 0.481 177.074 176.600 -0.013 0.000 1.016 170 E CA -0.746 55.653 56.400 -0.003 0.000 0.830 170 E CB 1.522 31.254 29.700 0.053 0.000 1.081 170 E HN 0.144 nan 8.360 nan 0.000 0.395 171 A N 2.896 125.687 122.820 -0.049 0.000 2.520 171 A HA -0.044 4.277 4.320 0.001 0.000 0.235 171 A C 1.278 178.856 177.584 -0.010 0.000 1.065 171 A CA -0.134 51.880 52.037 -0.038 0.000 0.764 171 A CB 0.231 19.192 19.000 -0.066 0.000 1.002 171 A HN 0.580 nan 8.150 nan 0.000 0.502 172 E N 1.143 121.345 120.200 0.004 0.000 2.219 172 E HA -0.203 4.147 4.350 0.001 0.000 0.198 172 E C 1.667 178.287 176.600 0.032 0.000 0.998 172 E CA 1.924 58.338 56.400 0.023 0.000 0.818 172 E CB -0.033 29.679 29.700 0.020 0.000 0.741 172 E HN 0.822 nan 8.360 nan 0.000 0.477 173 E N 0.320 120.529 120.200 0.016 0.000 2.106 173 E HA -0.114 4.237 4.350 0.001 0.000 0.192 173 E C 1.813 178.448 176.600 0.059 0.000 0.984 173 E CA 0.809 57.226 56.400 0.029 0.000 0.806 173 E CB -0.176 29.527 29.700 0.006 0.000 0.750 173 E HN 0.157 nan 8.360 nan 0.000 0.458 174 N N 0.962 119.672 118.700 0.016 0.000 2.058 174 N HA -0.120 4.621 4.740 0.001 0.000 0.191 174 N C 1.420 177.069 175.510 0.231 0.000 1.037 174 N CA 1.120 54.223 53.050 0.088 0.000 0.848 174 N CB -0.155 38.239 38.487 -0.155 0.000 1.021 174 N HN 0.116 nan 8.380 nan 0.000 0.422 175 K N 0.324 120.806 120.400 0.137 0.000 2.063 175 K HA -0.181 4.140 4.320 0.001 0.000 0.208 175 K C 1.970 178.652 176.600 0.137 0.000 1.048 175 K CA 1.136 57.507 56.287 0.139 0.000 0.928 175 K CB -0.071 32.487 32.500 0.096 0.000 0.713 175 K HN 0.070 nan 8.250 nan 0.000 0.442 176 Q N 1.187 121.058 119.800 0.118 0.000 2.119 176 Q HA -0.040 4.301 4.340 0.001 0.000 0.201 176 Q C 1.744 177.824 176.000 0.133 0.000 0.972 176 Q CA 1.349 57.217 55.803 0.108 0.000 0.847 176 Q CB -0.067 28.721 28.738 0.084 0.000 0.903 176 Q HN 0.339 nan 8.270 nan 0.000 0.433 177 I N -0.533 120.132 120.570 0.159 0.000 2.252 177 I HA -0.236 3.935 4.170 0.001 0.000 0.245 177 I C 2.075 178.262 176.117 0.117 0.000 1.102 177 I CA 0.871 62.268 61.300 0.162 0.000 1.385 177 I CB -0.326 37.774 38.000 0.167 0.000 1.064 177 I HN 0.155 nan 8.210 nan 0.000 0.414 178 I N 0.475 121.107 120.570 0.105 0.000 2.208 178 I HA -0.313 3.858 4.170 0.001 0.000 0.245 178 I C 2.845 179.045 176.117 0.139 0.000 1.097 178 I CA 1.407 62.752 61.300 0.074 0.000 1.363 178 I CB -0.371 37.717 38.000 0.146 0.000 1.051 178 I HN 0.181 nan 8.210 nan 0.000 0.413 179 R N 0.833 121.420 120.500 0.144 0.000 2.081 179 R HA -0.217 4.124 4.340 0.001 0.000 0.235 179 R C 2.370 178.746 176.300 0.128 0.000 1.131 179 R CA 1.602 57.782 56.100 0.135 0.000 0.960 179 R CB -0.103 30.268 30.300 0.119 0.000 0.856 179 R HN 0.252 nan 8.270 nan 0.000 0.436 180 K N -0.656 119.830 120.400 0.142 0.000 2.001 180 K HA -0.185 4.136 4.320 0.001 0.000 0.208 180 K C 1.931 178.547 176.600 0.027 0.000 1.048 180 K CA 1.850 58.192 56.287 0.093 0.000 0.932 180 K CB -0.083 32.479 32.500 0.103 0.000 0.715 180 K HN 0.259 nan 8.250 nan 0.000 0.437 181 H N -0.193 118.823 119.070 -0.091 0.000 2.352 181 H HA -0.058 4.498 4.556 0.000 0.000 0.299 181 H C 1.839 177.013 175.328 -0.256 0.000 1.097 181 H CA 1.637 57.547 56.048 -0.230 0.000 1.311 181 H CB -0.322 29.344 29.762 -0.160 0.000 1.377 181 H HN 0.380 nan 8.280 nan 0.000 0.504 182 A N 0.588 123.489 122.820 0.136 0.000 1.969 182 A HA -0.184 4.137 4.320 0.001 0.000 0.218 182 A C 2.138 179.791 177.584 0.115 0.000 1.169 182 A CA 1.432 53.605 52.037 0.227 0.000 0.635 182 A CB -0.332 18.797 19.000 0.214 0.000 0.810 182 A HN 0.470 nan 8.150 nan 0.000 0.445 183 Q N -0.965 118.865 119.800 0.050 0.000 2.167 183 Q HA -0.096 4.245 4.340 0.001 0.000 0.202 183 Q C 2.050 178.074 176.000 0.040 0.000 0.970 183 Q CA 1.671 57.506 55.803 0.052 0.000 0.855 183 Q CB -0.288 28.529 28.738 0.132 0.000 0.911 183 Q HN 0.644 nan 8.270 nan 0.000 0.438 184 T N 0.607 115.114 114.554 -0.079 0.000 2.708 184 T HA -0.126 4.224 4.350 0.001 0.000 0.266 184 T C 1.285 175.943 174.700 -0.070 0.000 1.037 184 T CA 1.147 63.154 62.100 -0.156 0.000 1.146 184 T CB -0.253 68.390 68.868 -0.374 0.000 0.865 184 T HN 0.156 nan 8.240 nan 0.000 0.435 185 F N 1.229 121.205 119.950 0.044 0.000 2.126 185 F HA -0.083 4.445 4.527 0.001 0.000 0.299 185 F C 2.525 178.361 175.800 0.059 0.000 1.096 185 F CA 0.104 58.134 58.000 0.050 0.000 1.255 185 F CB -1.405 37.628 39.000 0.055 0.000 0.997 185 F HN -0.025 nan 8.300 nan 0.000 0.479 186 V N 0.124 120.174 119.914 0.227 0.000 2.287 186 V HA -0.330 3.791 4.120 0.001 0.000 0.248 186 V C 2.633 178.807 176.094 0.133 0.000 1.053 186 V CA 1.886 64.278 62.300 0.153 0.000 1.027 186 V CB -1.528 30.302 31.823 0.013 0.000 0.646 186 V HN 0.365 nan 8.190 nan 0.000 0.447 187 A N -0.587 122.336 122.820 0.173 0.000 1.933 187 A HA -0.145 4.175 4.320 0.001 0.000 0.218 187 A C 2.259 179.976 177.584 0.223 0.000 1.175 187 A CA 1.702 53.906 52.037 0.278 0.000 0.628 187 A CB -0.522 18.615 19.000 0.229 0.000 0.814 187 A HN 0.489 nan 8.150 nan 0.000 0.444 188 L N -0.823 120.494 121.223 0.156 0.000 1.989 188 L HA -0.287 4.053 4.340 0.001 0.000 0.211 188 L C 2.780 179.725 176.870 0.124 0.000 1.071 188 L CA 1.673 56.597 54.840 0.141 0.000 0.749 188 L CB -0.565 41.597 42.059 0.172 0.000 0.890 188 L HN 0.516 nan 8.230 nan 0.000 0.431 189 C N -0.616 118.766 119.300 0.136 0.000 2.413 189 C HA -0.184 4.276 4.460 0.001 0.000 0.276 189 C C 3.072 178.091 174.990 0.049 0.000 1.248 189 C CA 0.716 59.825 59.018 0.151 0.000 1.742 189 C CB -1.108 26.785 27.740 0.255 0.000 2.017 189 C HN 0.646 nan 8.230 nan 0.000 0.481 190 A N 0.703 123.356 122.820 -0.278 0.000 2.019 190 A HA -0.188 4.133 4.320 0.001 0.000 0.219 190 A C 2.215 179.603 177.584 -0.327 0.000 1.164 190 A CA 2.359 53.831 52.037 -0.942 0.000 0.644 190 A CB -0.958 17.159 19.000 -1.471 0.000 0.805 190 A HN 0.717 nan 8.150 nan 0.000 0.449 191 T N -2.767 111.792 114.554 0.008 0.000 3.085 191 T HA 0.061 4.412 4.350 0.001 0.000 0.263 191 T C 0.456 175.218 174.700 0.104 0.000 1.127 191 T CA 0.768 62.943 62.100 0.125 0.000 1.103 191 T CB -0.351 68.614 68.868 0.161 0.000 0.921 191 T HN 0.427 nan 8.240 nan 0.000 0.510 192 D N 0.330 120.787 120.400 0.094 0.000 2.268 192 D HA 0.393 5.033 4.640 0.001 0.000 0.249 192 D C 1.495 177.882 176.300 0.145 0.000 1.008 192 D CA -0.280 53.784 54.000 0.106 0.000 0.939 192 D CB 2.078 42.934 40.800 0.093 0.000 1.170 192 D HN -0.054 nan 8.370 nan 0.000 0.468 193 V N 1.099 121.081 119.914 0.114 0.000 2.720 193 V HA -0.153 3.968 4.120 0.001 0.000 0.256 193 V C 2.056 178.228 176.094 0.131 0.000 1.082 193 V CA 1.680 64.057 62.300 0.128 0.000 1.101 193 V CB -0.884 30.966 31.823 0.045 0.000 0.693 193 V HN 0.639 nan 8.190 nan 0.000 0.479 194 K N -0.057 120.413 120.400 0.117 0.000 2.103 194 K HA -0.233 4.088 4.320 0.001 0.000 0.207 194 K C 1.909 178.594 176.600 0.142 0.000 1.048 194 K CA 1.975 58.323 56.287 0.102 0.000 0.930 194 K CB -0.422 32.132 32.500 0.090 0.000 0.716 194 K HN 0.468 nan 8.250 nan 0.000 0.444 195 F N 1.477 121.445 119.950 0.030 0.000 2.373 195 F HA -0.127 4.401 4.527 0.001 0.000 0.300 195 F C 1.549 177.371 175.800 0.036 0.000 1.080 195 F CA 1.131 59.144 58.000 0.021 0.000 1.417 195 F CB 0.094 39.100 39.000 0.011 0.000 1.070 195 F HN 0.037 nan 8.300 nan 0.000 0.546 196 I N -1.878 118.784 120.570 0.153 0.000 2.480 196 I HA -0.184 3.986 4.170 0.001 0.000 0.251 196 I C 2.214 178.340 176.117 0.016 0.000 1.124 196 I CA 0.929 62.289 61.300 0.101 0.000 1.444 196 I CB -0.554 37.526 38.000 0.134 0.000 1.098 196 I HN -0.118 nan 8.210 nan 0.000 0.428 197 S N 0.363 116.067 115.700 0.007 0.000 2.414 197 S HA 0.013 4.484 4.470 0.001 0.000 0.227 197 S C 0.509 175.078 174.600 -0.052 0.000 1.022 197 S CA 0.659 58.849 58.200 -0.016 0.000 0.958 197 S CB -0.328 62.868 63.200 -0.007 0.000 0.797 197 S HN 0.408 nan 8.310 nan 0.000 0.493 198 N N 1.722 120.373 118.700 -0.083 0.000 2.372 198 N HA 0.416 5.157 4.740 0.001 0.000 0.291 198 N C -3.047 172.339 175.510 -0.207 0.000 1.024 198 N CA -1.617 51.363 53.050 -0.118 0.000 0.873 198 N CB 1.216 39.649 38.487 -0.090 0.000 1.206 198 N HN 0.016 nan 8.380 nan 0.000 0.486 199 P HA 0.071 nan 4.420 nan 0.000 0.269 199 P C -1.887 175.237 177.300 -0.293 0.000 1.217 199 P CA -1.021 61.942 63.100 -0.229 0.000 0.783 199 P CB 0.241 31.832 31.700 -0.182 0.000 0.898 200 P HA -0.229 nan 4.420 nan 0.000 0.217 200 P C 1.558 178.646 177.300 -0.353 0.000 1.148 200 P CA 1.934 64.894 63.100 -0.232 0.000 0.828 200 P CB -0.369 31.314 31.700 -0.029 0.000 0.783 201 S N -1.441 113.817 115.700 -0.737 0.000 2.348 201 S HA -0.172 4.299 4.470 0.001 0.000 0.221 201 S C 2.010 176.423 174.600 -0.310 0.000 1.033 201 S CA 1.272 58.875 58.200 -0.995 0.000 1.010 201 S CB -1.407 61.141 63.200 -1.087 0.000 0.891 201 S HN -0.076 nan 8.310 nan 0.000 0.442 202 M N 1.401 120.858 119.600 -0.237 0.000 2.073 202 M HA -0.061 4.420 4.480 0.001 0.000 0.258 202 M C 2.449 178.711 176.300 -0.065 0.000 1.070 202 M CA 1.300 56.526 55.300 -0.122 0.000 1.103 202 M CB -1.493 31.035 32.600 -0.121 0.000 1.321 202 M HN 0.292 nan 8.290 nan 0.000 0.405 203 V N 0.504 120.371 119.914 -0.078 0.000 2.287 203 V HA -0.282 3.839 4.120 0.001 0.000 0.248 203 V C 2.668 178.797 176.094 0.057 0.000 1.053 203 V CA 2.042 64.344 62.300 0.002 0.000 1.027 203 V CB -1.369 30.467 31.823 0.023 0.000 0.646 203 V HN 0.543 nan 8.190 nan 0.000 0.447 204 A N -0.380 122.477 122.820 0.061 0.000 1.972 204 A HA -0.095 4.225 4.320 0.001 0.000 0.219 204 A C 2.362 180.107 177.584 0.268 0.000 1.169 204 A CA 2.126 54.254 52.037 0.152 0.000 0.635 204 A CB -0.623 18.468 19.000 0.152 0.000 0.810 204 A HN 0.589 nan 8.150 nan 0.000 0.446 205 A N -0.598 122.365 122.820 0.240 0.000 1.874 205 A HA 0.244 4.565 4.320 0.001 0.000 0.214 205 A C 2.414 180.032 177.584 0.057 0.000 1.189 205 A CA 1.613 53.744 52.037 0.156 0.000 0.615 205 A CB -1.340 17.663 19.000 0.004 0.000 0.830 205 A HN 0.684 nan 8.150 nan 0.000 0.443 206 G N -0.382 108.428 108.800 0.018 0.000 2.440 206 G HA2 -0.174 3.787 3.960 0.001 0.000 0.218 206 G HA3 -0.174 3.787 3.960 0.001 0.000 0.218 206 G C 1.803 176.666 174.900 -0.062 0.000 1.154 206 G CA 1.430 46.508 45.100 -0.036 0.000 0.767 206 G HN 0.487 nan 8.290 nan 0.000 0.552 207 S N -0.031 115.680 115.700 0.019 0.000 2.368 207 S HA -0.077 4.394 4.470 0.001 0.000 0.224 207 S C 2.503 177.220 174.600 0.195 0.000 1.029 207 S CA 1.040 59.299 58.200 0.098 0.000 0.988 207 S CB -0.217 63.134 63.200 0.251 0.000 0.838 207 S HN 0.189 nan 8.310 nan 0.000 0.462 208 V N 1.685 121.711 119.914 0.188 0.000 2.295 208 V HA -0.156 3.965 4.120 0.001 0.000 0.246 208 V C 2.355 178.525 176.094 0.127 0.000 1.049 208 V CA 1.483 63.903 62.300 0.200 0.000 1.024 208 V CB -0.839 31.143 31.823 0.265 0.000 0.648 208 V HN 0.325 nan 8.190 nan 0.000 0.447 209 V N 0.360 120.313 119.914 0.065 0.000 2.233 209 V HA -0.303 3.818 4.120 0.001 0.000 0.247 209 V C 2.755 178.847 176.094 -0.003 0.000 1.050 209 V CA 2.270 64.586 62.300 0.026 0.000 1.010 209 V CB -1.261 30.555 31.823 -0.012 0.000 0.637 209 V HN 0.568 nan 8.190 nan 0.000 0.444 210 A N -0.235 122.523 122.820 -0.104 0.000 1.940 210 A HA -0.175 4.145 4.320 0.001 0.000 0.219 210 A C 2.393 179.985 177.584 0.014 0.000 1.176 210 A CA 2.415 54.321 52.037 -0.218 0.000 0.631 210 A CB -0.811 17.740 19.000 -0.748 0.000 0.814 210 A HN 0.610 nan 8.150 nan 0.000 0.446 211 A N -0.581 122.365 122.820 0.209 0.000 1.841 211 A HA 0.000 4.321 4.320 0.001 0.000 0.214 211 A C 2.216 179.801 177.584 0.001 0.000 1.195 211 A CA 1.836 54.040 52.037 0.278 0.000 0.611 211 A CB -1.112 18.073 19.000 0.308 0.000 0.835 211 A HN 0.470 nan 8.150 nan 0.000 0.443 212 V N 0.055 119.981 119.914 0.020 0.000 2.392 212 V HA -0.316 3.804 4.120 0.001 0.000 0.249 212 V C 2.659 178.742 176.094 -0.020 0.000 1.059 212 V CA 2.250 64.542 62.300 -0.013 0.000 1.051 212 V CB -0.961 30.941 31.823 0.130 0.000 0.658 212 V HN 0.603 nan 8.190 nan 0.000 0.455 213 Q N -0.005 119.815 119.800 0.033 0.000 1.993 213 Q HA -0.144 4.196 4.340 0.001 0.000 0.202 213 Q C 2.442 178.399 176.000 -0.071 0.000 0.984 213 Q CA 1.839 57.654 55.803 0.019 0.000 0.837 213 Q CB -0.613 28.154 28.738 0.048 0.000 0.902 213 Q HN 0.702 nan 8.270 nan 0.000 0.423 214 G N 0.897 109.667 108.800 -0.049 0.000 2.469 214 G HA2 -0.259 3.701 3.960 0.001 0.000 0.219 214 G HA3 -0.259 3.701 3.960 0.001 0.000 0.219 214 G C 1.420 176.233 174.900 -0.145 0.000 1.150 214 G CA 0.756 45.827 45.100 -0.048 0.000 0.763 214 G HN 0.185 nan 8.290 nan 0.000 0.561 215 L N 0.580 121.620 121.223 -0.306 0.000 1.970 215 L HA -0.160 4.181 4.340 0.001 0.000 0.212 215 L C 2.815 179.485 176.870 -0.334 0.000 1.071 215 L CA 1.575 56.075 54.840 -0.567 0.000 0.751 215 L CB -0.604 40.650 42.059 -1.341 0.000 0.889 215 L HN 0.320 nan 8.230 nan 0.000 0.432 216 N N 0.615 119.173 118.700 -0.237 0.000 2.137 216 N HA -0.245 4.496 4.740 0.001 0.000 0.190 216 N C 1.996 177.415 175.510 -0.152 0.000 1.017 216 N CA 1.428 54.426 53.050 -0.086 0.000 0.859 216 N CB -0.045 38.267 38.487 -0.291 0.000 1.002 216 N HN 0.145 nan 8.380 nan 0.000 0.428 217 L N 1.761 122.882 121.223 -0.171 0.000 2.079 217 L HA -0.095 4.246 4.340 0.001 0.000 0.210 217 L C 2.134 178.964 176.870 -0.068 0.000 1.081 217 L CA 1.619 56.385 54.840 -0.124 0.000 0.752 217 L CB -0.468 41.538 42.059 -0.087 0.000 0.896 217 L HN 0.188 nan 8.230 nan 0.000 0.433 218 R N -2.237 118.234 120.500 -0.049 0.000 2.310 218 R HA 0.179 4.519 4.340 0.001 0.000 0.202 218 R C 0.362 176.677 176.300 0.025 0.000 0.933 218 R CA 0.455 56.548 56.100 -0.011 0.000 1.054 218 R CB 0.139 30.434 30.300 -0.008 0.000 0.985 218 R HN 0.158 nan 8.270 nan 0.000 0.489 219 S N 0.272 116.000 115.700 0.048 0.000 2.413 219 S HA 0.270 4.740 4.470 0.001 0.000 0.170 219 S C -2.342 172.298 174.600 0.067 0.000 1.294 219 S CA -1.278 56.979 58.200 0.094 0.000 1.201 219 S CB 0.951 64.282 63.200 0.218 0.000 1.328 219 S HN -0.139 nan 8.310 nan 0.000 0.418 220 P HA 0.016 nan 4.420 nan 0.000 0.218 220 P C 0.802 178.098 177.300 -0.006 0.000 1.149 220 P CA 0.893 63.969 63.100 -0.041 0.000 0.817 220 P CB 0.146 31.825 31.700 -0.035 0.000 0.785 221 N N -1.472 117.230 118.700 0.003 0.000 2.270 221 N HA 0.048 4.789 4.740 0.001 0.000 0.198 221 N C 0.207 175.707 175.510 -0.016 0.000 1.117 221 N CA 0.322 53.371 53.050 -0.001 0.000 0.845 221 N CB -0.084 38.394 38.487 -0.015 0.000 0.980 221 N HN 0.153 nan 8.380 nan 0.000 0.486 222 N N 0.068 118.763 118.700 -0.008 0.000 2.402 222 N HA 0.299 5.039 4.740 0.001 0.000 0.294 222 N C -0.463 175.075 175.510 0.046 0.000 1.203 222 N CA -0.524 52.452 53.050 -0.123 0.000 0.838 222 N CB 1.117 39.451 38.487 -0.256 0.000 1.306 222 N HN -0.089 nan 8.380 nan 0.000 0.510 223 F N 0.137 120.111 119.950 0.040 0.000 2.983 223 F HA -0.202 4.325 4.527 -0.000 0.000 0.288 223 F C 1.276 177.192 175.800 0.193 0.000 0.980 223 F CA 0.012 58.058 58.000 0.076 0.000 0.965 223 F CB -1.525 37.498 39.000 0.040 0.000 0.967 223 F HN 0.397 nan 8.300 nan 0.000 0.800 224 L N -1.283 120.094 121.223 0.257 0.000 2.465 224 L HA -0.107 4.234 4.340 0.001 0.000 0.224 224 L C 2.008 178.978 176.870 0.166 0.000 1.145 224 L CA 1.035 56.051 54.840 0.292 0.000 0.834 224 L CB -0.352 41.772 42.059 0.108 0.000 0.944 224 L HN 0.324 nan 8.230 nan 0.000 0.451 225 S N -0.364 115.414 115.700 0.130 0.000 2.547 225 S HA -0.160 4.310 4.470 0.001 0.000 0.235 225 S C 1.716 176.315 174.600 -0.001 0.000 0.980 225 S CA 0.579 58.778 58.200 -0.002 0.000 0.941 225 S CB -0.320 62.887 63.200 0.011 0.000 0.763 225 S HN 0.608 nan 8.310 nan 0.000 0.532 226 Y N 0.459 120.811 120.300 0.086 0.000 2.274 226 Y HA 0.008 4.560 4.550 0.002 0.000 0.290 226 Y C 0.797 176.749 175.900 0.087 0.000 1.145 226 Y CA -0.105 58.043 58.100 0.080 0.000 1.203 226 Y CB -0.882 37.634 38.460 0.093 0.000 0.984 226 Y HN 0.278 nan 8.280 nan 0.000 0.533 227 Y N 4.248 123.764 120.300 -1.306 0.000 2.605 227 Y HA 0.139 4.690 4.550 0.001 0.000 0.336 227 Y C 0.733 176.386 175.900 -0.412 0.000 1.111 227 Y CA -0.246 57.241 58.100 -1.023 0.000 1.422 227 Y CB 0.115 38.051 38.460 -0.874 0.000 1.193 227 Y HN 0.314 nan 8.280 nan 0.000 0.526 228 R N 3.190 123.280 120.500 -0.685 0.000 3.741 228 R HA -0.287 4.054 4.340 0.001 0.000 0.292 228 R C 0.911 177.095 176.300 -0.193 0.000 1.176 228 R CA 0.657 56.488 56.100 -0.449 0.000 0.794 228 R CB -1.915 28.068 30.300 -0.527 0.000 1.213 228 R HN 0.693 nan 8.270 nan 0.000 0.494 229 L N 0.561 121.703 121.223 -0.136 0.000 2.131 229 L HA -0.132 4.209 4.340 0.001 0.000 0.210 229 L C 2.077 178.957 176.870 0.017 0.000 1.092 229 L CA 2.416 57.245 54.840 -0.019 0.000 0.759 229 L CB -0.348 41.713 42.059 0.003 0.000 0.903 229 L HN 0.243 nan 8.230 nan 0.000 0.435 230 T N -0.565 113.969 114.554 -0.034 0.000 2.674 230 T HA -0.251 4.100 4.350 0.001 0.000 0.265 230 T C 1.933 176.603 174.700 -0.051 0.000 1.039 230 T CA 1.762 63.833 62.100 -0.048 0.000 1.150 230 T CB -0.252 68.584 68.868 -0.055 0.000 0.864 230 T HN 0.404 nan 8.240 nan 0.000 0.427 231 R N 0.036 120.507 120.500 -0.047 0.000 2.083 231 R HA -0.126 4.215 4.340 0.001 0.000 0.237 231 R C 2.234 178.523 176.300 -0.019 0.000 1.137 231 R CA 1.598 57.672 56.100 -0.042 0.000 0.951 231 R CB -0.723 29.548 30.300 -0.048 0.000 0.851 231 R HN 0.357 nan 8.270 nan 0.000 0.434 232 F N 1.518 121.392 119.950 -0.127 0.000 2.043 232 F HA -0.227 4.301 4.527 0.002 0.000 0.297 232 F C 1.954 177.667 175.800 -0.145 0.000 1.121 232 F CA 1.932 59.861 58.000 -0.118 0.000 1.199 232 F CB -0.458 38.473 39.000 -0.116 0.000 0.968 232 F HN 0.013 nan 8.300 nan 0.000 0.478 233 L N -0.869 120.247 121.223 -0.179 0.000 2.083 233 L HA -0.226 4.115 4.340 0.001 0.000 0.209 233 L C 2.564 179.249 176.870 -0.307 0.000 1.083 233 L CA 1.294 55.900 54.840 -0.390 0.000 0.752 233 L CB -1.000 40.832 42.059 -0.379 0.000 0.899 233 L HN 0.124 nan 8.230 nan 0.000 0.433 234 S N -0.183 115.401 115.700 -0.193 0.000 2.372 234 S HA -0.244 4.227 4.470 0.001 0.000 0.227 234 S C 2.085 176.593 174.600 -0.154 0.000 1.044 234 S CA 1.566 59.679 58.200 -0.145 0.000 1.050 234 S CB -0.193 62.946 63.200 -0.101 0.000 0.901 234 S HN 0.381 nan 8.310 nan 0.000 0.447 235 R N 0.128 120.512 120.500 -0.193 0.000 2.066 235 R HA -0.018 4.323 4.340 0.001 0.000 0.232 235 R C 2.293 178.467 176.300 -0.211 0.000 1.131 235 R CA 1.291 57.279 56.100 -0.187 0.000 0.955 235 R CB -0.605 29.575 30.300 -0.201 0.000 0.851 235 R HN 0.250 nan 8.270 nan 0.000 0.432 236 V N 1.416 121.129 119.914 -0.336 0.000 2.255 236 V HA -0.274 3.846 4.120 0.001 0.000 0.247 236 V C 2.277 178.323 176.094 -0.080 0.000 1.051 236 V CA 1.829 63.986 62.300 -0.239 0.000 1.018 236 V CB -0.429 31.175 31.823 -0.365 0.000 0.641 236 V HN 0.314 nan 8.190 nan 0.000 0.445 237 I N -0.787 119.716 120.570 -0.112 0.000 2.315 237 I HA -0.195 3.976 4.170 0.001 0.000 0.248 237 I C 1.381 177.470 176.117 -0.046 0.000 1.117 237 I CA 1.075 62.348 61.300 -0.046 0.000 1.404 237 I CB -0.087 37.856 38.000 -0.096 0.000 1.071 237 I HN 0.356 nan 8.210 nan 0.000 0.419 238 K N -0.059 120.299 120.400 -0.070 0.000 3.218 238 K HA -0.176 4.145 4.320 0.001 0.000 0.276 238 K C -0.131 176.435 176.600 -0.056 0.000 1.173 238 K CA 0.673 56.927 56.287 -0.056 0.000 0.812 238 K CB -2.263 30.217 32.500 -0.033 0.000 1.275 238 K HN 0.635 nan 8.250 nan 0.000 0.504 239 C N -1.985 117.273 119.300 -0.070 0.000 2.484 239 C HA 0.696 5.157 4.460 0.001 0.000 0.409 239 C C 0.391 175.345 174.990 -0.060 0.000 1.434 239 C CA -1.101 57.877 59.018 -0.066 0.000 1.913 239 C CB 1.508 29.202 27.740 -0.077 0.000 2.028 239 C HN 0.422 nan 8.230 nan 0.000 0.516 240 D N 1.546 121.913 120.400 -0.054 0.000 2.295 240 D HA 0.335 4.976 4.640 0.001 0.000 0.248 240 D C -1.306 174.962 176.300 -0.053 0.000 1.154 240 D CA -1.978 51.993 54.000 -0.048 0.000 0.857 240 D CB 1.487 42.262 40.800 -0.040 0.000 1.117 240 D HN 0.389 nan 8.370 nan 0.000 0.468 241 P HA -0.086 nan 4.420 nan 0.000 0.222 241 P C 0.337 177.607 177.300 -0.049 0.000 1.147 241 P CA 0.813 63.879 63.100 -0.056 0.000 0.790 241 P CB 0.555 32.222 31.700 -0.054 0.000 0.780 242 D N -1.044 119.331 120.400 -0.043 0.000 2.305 242 D HA -0.024 4.616 4.640 0.001 0.000 0.206 242 D C 1.921 178.198 176.300 -0.038 0.000 0.974 242 D CA 0.468 54.445 54.000 -0.038 0.000 0.871 242 D CB -0.565 40.215 40.800 -0.032 0.000 0.947 242 D HN 0.173 nan 8.370 nan 0.000 0.516 243 C N 0.755 120.030 119.300 -0.041 0.000 2.446 243 C HA -0.050 4.411 4.460 0.001 0.000 0.277 243 C C 2.645 177.607 174.990 -0.047 0.000 1.275 243 C CA -0.034 58.959 59.018 -0.042 0.000 1.727 243 C CB -0.836 26.877 27.740 -0.044 0.000 2.010 243 C HN 0.265 nan 8.230 nan 0.000 0.486 244 L N 1.418 122.609 121.223 -0.053 0.000 2.046 244 L HA -0.095 4.246 4.340 0.001 0.000 0.208 244 L C 2.684 179.522 176.870 -0.053 0.000 1.077 244 L CA 1.801 56.607 54.840 -0.057 0.000 0.747 244 L CB -0.873 41.146 42.059 -0.067 0.000 0.896 244 L HN 0.268 nan 8.230 nan 0.000 0.432 245 R N -0.699 119.772 120.500 -0.049 0.000 2.080 245 R HA -0.206 4.134 4.340 0.001 0.000 0.236 245 R C 2.206 178.480 176.300 -0.043 0.000 1.137 245 R CA 1.740 57.813 56.100 -0.045 0.000 0.943 245 R CB -0.519 29.757 30.300 -0.039 0.000 0.846 245 R HN 0.492 nan 8.270 nan 0.000 0.431 246 A N 0.560 123.357 122.820 -0.038 0.000 1.873 246 A HA -0.281 4.040 4.320 0.001 0.000 0.218 246 A C 2.577 180.138 177.584 -0.037 0.000 1.193 246 A CA 1.773 53.790 52.037 -0.034 0.000 0.629 246 A CB -1.531 17.451 19.000 -0.029 0.000 0.826 246 A HN 0.729 nan 8.150 nan 0.000 0.447 247 C N -0.543 118.733 119.300 -0.040 0.000 2.376 247 C HA -0.251 4.210 4.460 0.001 0.000 0.275 247 C C 2.811 177.766 174.990 -0.058 0.000 1.200 247 C CA 2.112 61.105 59.018 -0.041 0.000 1.756 247 C CB -1.460 26.255 27.740 -0.042 0.000 2.050 247 C HN 0.746 nan 8.230 nan 0.000 0.460 248 Q N 0.019 119.775 119.800 -0.074 0.000 2.096 248 Q HA -0.252 4.089 4.340 0.001 0.000 0.204 248 Q C 2.101 178.030 176.000 -0.118 0.000 0.982 248 Q CA 2.299 58.033 55.803 -0.114 0.000 0.850 248 Q CB -0.308 28.369 28.738 -0.101 0.000 0.901 248 Q HN 0.798 nan 8.270 nan 0.000 0.422 249 E N -0.004 120.151 120.200 -0.076 0.000 2.150 249 E HA -0.191 4.160 4.350 0.001 0.000 0.193 249 E C 2.140 178.711 176.600 -0.049 0.000 0.985 249 E CA 1.027 57.391 56.400 -0.060 0.000 0.814 249 E CB 0.045 29.722 29.700 -0.040 0.000 0.752 249 E HN 0.470 nan 8.360 nan 0.000 0.466 250 Q N 0.384 120.159 119.800 -0.041 0.000 2.124 250 Q HA -0.153 4.188 4.340 0.001 0.000 0.202 250 Q C 2.185 178.171 176.000 -0.023 0.000 0.977 250 Q CA 1.062 56.851 55.803 -0.023 0.000 0.850 250 Q CB -0.081 28.650 28.738 -0.012 0.000 0.901 250 Q HN 0.342 nan 8.270 nan 0.000 0.429 251 I N 0.754 121.286 120.570 -0.063 0.000 2.202 251 I HA -0.266 3.904 4.170 0.001 0.000 0.242 251 I C 1.947 178.004 176.117 -0.100 0.000 1.091 251 I CA 1.291 62.534 61.300 -0.095 0.000 1.368 251 I CB -0.118 37.737 38.000 -0.241 0.000 1.058 251 I HN 0.224 nan 8.210 nan 0.000 0.410 252 E N 0.814 120.932 120.200 -0.137 0.000 2.110 252 E HA -0.198 4.153 4.350 0.001 0.000 0.193 252 E C 2.289 178.891 176.600 0.003 0.000 0.988 252 E CA 1.204 57.561 56.400 -0.071 0.000 0.804 252 E CB -0.199 29.454 29.700 -0.077 0.000 0.745 252 E HN 0.514 nan 8.360 nan 0.000 0.458 253 A N 0.994 123.811 122.820 -0.004 0.000 1.902 253 A HA -0.157 4.164 4.320 0.001 0.000 0.217 253 A C 2.117 179.721 177.584 0.033 0.000 1.181 253 A CA 0.968 53.012 52.037 0.013 0.000 0.623 253 A CB -0.433 18.570 19.000 0.004 0.000 0.818 253 A HN 0.167 nan 8.150 nan 0.000 0.443 254 L N -1.044 120.205 121.223 0.043 0.000 2.141 254 L HA -0.052 4.288 4.340 0.001 0.000 0.209 254 L C 2.212 179.137 176.870 0.090 0.000 1.094 254 L CA 1.409 56.288 54.840 0.065 0.000 0.763 254 L CB -0.529 41.577 42.059 0.079 0.000 0.908 254 L HN 0.431 nan 8.230 nan 0.000 0.437 255 L N -0.876 120.422 121.223 0.124 0.000 2.179 255 L HA -0.086 4.255 4.340 0.001 0.000 0.208 255 L C 2.158 179.082 176.870 0.091 0.000 1.096 255 L CA 1.466 56.397 54.840 0.151 0.000 0.779 255 L CB -0.456 41.774 42.059 0.286 0.000 0.922 255 L HN 0.289 nan 8.230 nan 0.000 0.443 256 E N -1.158 119.085 120.200 0.072 0.000 2.478 256 E HA -0.041 4.309 4.350 0.001 0.000 0.198 256 E C 1.283 177.904 176.600 0.036 0.000 1.046 256 E CA 0.714 57.142 56.400 0.048 0.000 0.870 256 E CB 0.084 29.806 29.700 0.037 0.000 0.818 256 E HN 0.416 nan 8.360 nan 0.000 0.527 257 S N -0.241 115.483 115.700 0.039 0.000 2.572 257 S HA 0.098 4.569 4.470 0.001 0.000 0.228 257 S C 1.310 175.928 174.600 0.030 0.000 0.963 257 S CA -0.224 57.994 58.200 0.030 0.000 0.939 257 S CB 0.636 63.853 63.200 0.029 0.000 0.804 257 S HN 0.037 nan 8.310 nan 0.000 0.480 258 S N 2.031 117.751 115.700 0.034 0.000 2.558 258 S HA 0.071 4.542 4.470 0.001 0.000 0.217 258 S C 1.328 175.936 174.600 0.014 0.000 0.975 258 S CA 0.188 58.403 58.200 0.025 0.000 0.912 258 S CB -0.180 63.037 63.200 0.028 0.000 0.776 258 S HN 0.598 nan 8.310 nan 0.000 0.526 259 L N -1.088 120.144 121.223 0.016 0.000 2.628 259 L HA 0.464 4.804 4.340 0.001 0.000 0.229 259 L C 1.421 178.297 176.870 0.010 0.000 1.137 259 L CA 0.607 55.453 54.840 0.010 0.000 0.909 259 L CB -0.271 41.795 42.059 0.011 0.000 1.137 259 L HN -0.076 nan 8.230 nan 0.000 0.470 260 R N -0.555 119.952 120.500 0.012 0.000 2.221 260 R HA 0.194 4.535 4.340 0.001 0.000 0.195 260 R C 1.765 178.071 176.300 0.010 0.000 0.956 260 R CA 0.372 56.479 56.100 0.011 0.000 1.064 260 R CB -0.001 30.307 30.300 0.013 0.000 1.049 260 R HN 0.450 nan 8.270 nan 0.000 0.534 261 Q N 0.201 120.008 119.800 0.011 0.000 2.378 261 Q HA 0.069 4.410 4.340 0.001 0.000 0.205 261 Q C 1.691 177.693 176.000 0.004 0.000 0.954 261 Q CA 1.045 56.854 55.803 0.009 0.000 0.901 261 Q CB 0.330 29.075 28.738 0.011 0.000 0.981 261 Q HN 0.270 nan 8.270 nan 0.000 0.483 262 A N 0.538 123.359 122.820 0.002 0.000 1.984 262 A HA -0.047 4.274 4.320 0.001 0.000 0.214 262 A C 1.335 178.919 177.584 0.000 0.000 1.173 262 A CA 0.612 52.648 52.037 -0.002 0.000 0.673 262 A CB 0.310 19.308 19.000 -0.004 0.000 0.830 262 A HN 0.221 nan 8.150 nan 0.000 0.453 263 Q N -0.648 119.154 119.800 0.003 0.000 2.155 263 Q HA 0.087 4.427 4.340 0.001 0.000 0.273 263 Q C 0.684 176.687 176.000 0.005 0.000 0.857 263 Q CA -0.011 55.795 55.803 0.004 0.000 1.116 263 Q CB 0.679 29.419 28.738 0.004 0.000 1.209 263 Q HN 0.841 nan 8.270 nan 0.000 0.460 264 Q N -1.083 118.721 119.800 0.007 0.000 2.378 264 Q HA 0.054 4.395 4.340 0.001 0.000 0.205 264 Q C 0.489 176.494 176.000 0.008 0.000 0.954 264 Q CA 0.842 56.650 55.803 0.008 0.000 0.901 264 Q CB 0.264 29.009 28.738 0.011 0.000 0.981 264 Q HN 0.031 nan 8.270 nan 0.000 0.483 265 N N 0.000 118.704 118.700 0.007 0.000 1.763 265 N HA 0.000 4.741 4.740 0.001 0.000 0.220 265 N CA 0.000 53.053 53.050 0.006 0.000 0.885 265 N CB 0.000 38.491 38.487 0.006 0.000 1.341 265 N HN 0.000 nan 8.380 nan 0.000 0.667