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 2xlp_1_A DATA FIRST_RESID 7 DATA SEQUENCE ATRIAILGAG PSGMAQLRAF QSAQEKGAEI PELVCFEKQA DWGGQWNYTW DATA SEQUENCE RTGLDENGEP VHSSMYRYLW SSGPKECLEF ADYTFDEHFG KPIASYPPRE DATA SEQUENCE VLWDYIKGRV EKAGVRKYIR FNTAVRHVEF NEDSQTFTVT VQDHTTDTIY DATA SEQUENCE SAAFDYVVCC TGHFSTPYVP EFEGFEKFGG RILHAHDFRD ALEFKDKTVL DATA SEQUENCE LVGSSYSAED IGSQCYKYGA KKLISCYRTA PMGYKWPENW DERPNLVRVD DATA SEQUENCE TENAYFADGS SEKVDAIILC TGYIHHFPFL NDDLRLVTNN RLWPLNLYKG DATA SEQUENCE VVWEDNPKFF YIGMQDQWYS FNMFDAQAWY ARDVIMGRLP LPSKEEMKAD DATA SEQUENCE SMAWREKELT LVTAEEMYTY QGDYIQNLID MTDYPSFDIP ATNKTFLEWK DATA SEQUENCE HHKKENIMTF RDHSYRSLMT GTMAPKHHTP WIDALDDSLE AYLSDK 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.587 177.584 0.005 0.000 1.274 7 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 7 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 8 T N 0.371 114.943 114.554 0.030 0.000 2.934 8 T HA 0.382 4.732 4.350 0.000 0.000 0.306 8 T C 0.143 174.879 174.700 0.059 0.000 1.042 8 T CA 0.613 62.758 62.100 0.075 0.000 1.145 8 T CB 0.059 69.010 68.868 0.139 0.000 0.982 8 T HN 0.509 nan 8.240 nan 0.000 0.544 9 R N 4.451 125.017 120.500 0.111 0.000 2.513 9 R HA 0.550 4.890 4.340 0.000 0.000 0.301 9 R C -0.927 175.544 176.300 0.285 0.000 0.968 9 R CA -0.854 55.315 56.100 0.115 0.000 0.872 9 R CB 0.817 31.130 30.300 0.023 0.000 1.177 9 R HN 0.558 nan 8.270 nan 0.000 0.444 10 I N 2.909 123.578 120.570 0.166 0.000 2.433 10 I HA 0.453 4.623 4.170 0.000 0.000 0.292 10 I C -0.034 176.013 176.117 -0.115 0.000 1.001 10 I CA -0.879 60.453 61.300 0.054 0.000 1.119 10 I CB 1.573 39.410 38.000 -0.272 0.000 1.289 10 I HN 0.670 nan 8.210 nan 0.000 0.438 11 A N 7.582 130.162 122.820 -0.399 0.000 2.304 11 A HA 0.821 5.141 4.320 0.000 0.000 0.323 11 A C -0.464 176.844 177.584 -0.461 0.000 1.195 11 A CA -0.447 51.132 52.037 -0.763 0.000 0.826 11 A CB 0.626 18.857 19.000 -1.283 0.000 1.184 11 A HN 0.639 nan 8.150 nan 0.000 0.496 12 I N 3.177 123.513 120.570 -0.389 0.000 2.362 12 I HA 0.260 4.430 4.170 0.000 0.000 0.289 12 I C -0.723 175.264 176.117 -0.217 0.000 0.994 12 I CA -0.241 60.889 61.300 -0.284 0.000 1.158 12 I CB 1.597 39.454 38.000 -0.240 0.000 1.315 12 I HN 0.493 nan 8.210 nan 0.000 0.451 13 L N 6.789 127.890 121.223 -0.204 0.000 2.259 13 L HA 0.746 5.086 4.340 0.000 0.000 0.288 13 L C 0.512 177.310 176.870 -0.120 0.000 1.051 13 L CA -0.499 54.240 54.840 -0.169 0.000 0.824 13 L CB 0.543 42.449 42.059 -0.255 0.000 1.206 13 L HN 0.889 nan 8.230 nan 0.000 0.429 14 G N 2.586 111.326 108.800 -0.100 0.000 2.911 14 G HA2 0.122 4.082 3.960 0.000 0.000 0.686 14 G HA3 0.122 4.082 3.960 0.000 0.000 0.686 14 G C -0.368 174.505 174.900 -0.045 0.000 1.136 14 G CA -0.343 44.712 45.100 -0.075 0.000 0.764 14 G HN 0.873 nan 8.290 nan 0.000 0.626 15 A N 1.459 124.288 122.820 0.013 0.000 2.911 15 A HA 0.801 5.121 4.320 0.000 0.000 0.304 15 A C 1.278 178.977 177.584 0.191 0.000 1.144 15 A CA 1.093 53.198 52.037 0.113 0.000 0.988 15 A CB -0.195 18.910 19.000 0.175 0.000 1.141 15 A HN 2.164 nan 8.150 nan 0.000 0.552 16 G N 0.016 108.881 108.800 0.109 0.000 2.494 16 G HA2 0.420 4.380 3.960 0.000 0.000 0.270 16 G HA3 0.420 4.380 3.960 0.000 0.000 0.270 16 G C -1.287 173.665 174.900 0.085 0.000 1.423 16 G CA -1.025 44.165 45.100 0.150 0.000 1.055 16 G HN 0.104 nan 8.290 nan 0.000 0.536 17 P HA -0.097 nan 4.420 nan 0.000 0.217 17 P C 2.126 179.445 177.300 0.031 0.000 1.151 17 P CA 1.756 64.878 63.100 0.036 0.000 0.849 17 P CB 0.165 31.982 31.700 0.194 0.000 0.787 18 S N -1.098 114.552 115.700 -0.083 0.000 2.362 18 S HA -0.014 4.456 4.470 0.000 0.000 0.221 18 S C 2.180 176.757 174.600 -0.038 0.000 1.032 18 S CA 1.311 59.444 58.200 -0.111 0.000 0.973 18 S CB -1.298 61.737 63.200 -0.275 0.000 0.849 18 S HN 0.239 nan 8.310 nan 0.000 0.465 19 G N 1.758 110.533 108.800 -0.041 0.000 2.446 19 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 19 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 19 G C 1.398 176.280 174.900 -0.031 0.000 1.168 19 G CA 0.959 46.035 45.100 -0.039 0.000 0.771 19 G HN 0.393 nan 8.290 nan 0.000 0.551 20 M N 0.901 120.483 119.600 -0.029 0.000 2.108 20 M HA -0.050 4.430 4.480 0.000 0.000 0.261 20 M C 3.008 179.237 176.300 -0.118 0.000 1.066 20 M CA 1.579 56.821 55.300 -0.098 0.000 1.107 20 M CB -0.246 32.215 32.600 -0.231 0.000 1.356 20 M HN 0.308 nan 8.290 nan 0.000 0.406 21 A N -0.547 122.238 122.820 -0.058 0.000 1.933 21 A HA -0.220 4.100 4.320 0.000 0.000 0.218 21 A C 2.006 179.570 177.584 -0.033 0.000 1.175 21 A CA 1.828 53.872 52.037 0.012 0.000 0.628 21 A CB -0.661 18.440 19.000 0.168 0.000 0.814 21 A HN 0.458 nan 8.150 nan 0.000 0.444 22 Q N -0.041 119.727 119.800 -0.053 0.000 2.079 22 Q HA -0.057 4.283 4.340 0.000 0.000 0.200 22 Q C 1.871 177.822 176.000 -0.082 0.000 0.974 22 Q CA 1.608 57.348 55.803 -0.106 0.000 0.840 22 Q CB -0.502 28.192 28.738 -0.072 0.000 0.898 22 Q HN 0.655 nan 8.270 nan 0.000 0.430 23 L N -0.033 121.155 121.223 -0.058 0.000 2.012 23 L HA -0.225 4.115 4.340 0.000 0.000 0.210 23 L C 2.562 179.375 176.870 -0.095 0.000 1.073 23 L CA 1.654 56.465 54.840 -0.048 0.000 0.748 23 L CB -0.472 41.588 42.059 0.001 0.000 0.891 23 L HN 0.195 nan 8.230 nan 0.000 0.431 24 R N 0.688 121.096 120.500 -0.154 0.000 2.096 24 R HA -0.121 4.219 4.340 0.000 0.000 0.235 24 R C 2.128 178.184 176.300 -0.406 0.000 1.127 24 R CA 1.669 57.648 56.100 -0.201 0.000 0.968 24 R CB -0.697 29.492 30.300 -0.185 0.000 0.861 24 R HN 0.321 nan 8.270 nan 0.000 0.440 25 A N -0.517 121.873 122.820 -0.716 0.000 1.902 25 A HA -0.078 4.242 4.320 0.000 0.000 0.217 25 A C 2.041 179.060 177.584 -0.942 0.000 1.181 25 A CA 1.402 52.562 52.037 -1.461 0.000 0.623 25 A CB -0.718 17.322 19.000 -1.601 0.000 0.818 25 A HN 0.373 nan 8.150 nan 0.000 0.443 26 F N -0.320 119.313 119.950 -0.529 0.000 2.128 26 F HA -0.137 4.390 4.527 0.000 0.000 0.295 26 F C 2.654 178.275 175.800 -0.298 0.000 1.100 26 F CA 1.656 59.415 58.000 -0.401 0.000 1.260 26 F CB -0.361 38.408 39.000 -0.385 0.000 1.009 26 F HN 0.239 nan 8.300 nan 0.000 0.476 27 Q N 0.356 120.119 119.800 -0.061 0.000 2.181 27 Q HA -0.171 4.169 4.340 0.000 0.000 0.205 27 Q C 2.114 178.073 176.000 -0.069 0.000 0.980 27 Q CA 1.901 57.687 55.803 -0.029 0.000 0.862 27 Q CB -0.298 28.442 28.738 0.002 0.000 0.905 27 Q HN 0.329 nan 8.270 nan 0.000 0.429 28 S N 0.054 115.664 115.700 -0.149 0.000 2.406 28 S HA 0.011 4.481 4.470 0.000 0.000 0.228 28 S C 1.863 176.416 174.600 -0.078 0.000 1.020 28 S CA 0.786 58.935 58.200 -0.085 0.000 0.965 28 S CB -0.113 63.068 63.200 -0.031 0.000 0.798 28 S HN 0.548 nan 8.310 nan 0.000 0.488 29 A N 1.081 123.809 122.820 -0.153 0.000 1.968 29 A HA -0.103 4.217 4.320 0.000 0.000 0.217 29 A C 2.036 179.591 177.584 -0.048 0.000 1.169 29 A CA 1.304 53.275 52.037 -0.110 0.000 0.638 29 A CB -0.506 18.386 19.000 -0.178 0.000 0.812 29 A HN 0.537 nan 8.150 nan 0.000 0.446 30 Q N -0.630 119.150 119.800 -0.034 0.000 2.123 30 Q HA -0.208 4.132 4.340 0.000 0.000 0.199 30 Q C 1.964 177.962 176.000 -0.003 0.000 0.966 30 Q CA 1.682 57.481 55.803 -0.007 0.000 0.845 30 Q CB -0.088 28.655 28.738 0.009 0.000 0.907 30 Q HN 0.649 nan 8.270 nan 0.000 0.439 31 E N 0.914 121.111 120.200 -0.006 0.000 2.106 31 E HA -0.148 4.202 4.350 0.000 0.000 0.192 31 E C 1.095 177.696 176.600 0.003 0.000 0.984 31 E CA 1.346 57.746 56.400 0.000 0.000 0.806 31 E CB 0.102 29.803 29.700 0.001 0.000 0.750 31 E HN 0.204 nan 8.360 nan 0.000 0.458 32 K N -1.153 119.248 120.400 0.002 0.000 2.525 32 K HA 0.144 4.464 4.320 0.000 0.000 0.192 32 K C 0.747 177.349 176.600 0.003 0.000 1.029 32 K CA 0.495 56.785 56.287 0.006 0.000 1.029 32 K CB 0.272 32.778 32.500 0.011 0.000 0.814 32 K HN 0.326 nan 8.250 nan 0.000 0.503 33 G N 0.464 109.265 108.800 0.000 0.000 2.179 33 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 33 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 33 G C 0.206 175.106 174.900 -0.001 0.000 0.990 33 G CA -0.126 44.975 45.100 0.001 0.000 0.646 33 G HN 0.431 nan 8.290 nan 0.000 0.517 34 A N -0.003 122.814 122.820 -0.005 0.000 2.386 34 A HA 0.622 4.942 4.320 0.000 0.000 0.248 34 A C 0.422 178.004 177.584 -0.003 0.000 1.082 34 A CA 0.779 52.812 52.037 -0.006 0.000 0.789 34 A CB 0.420 19.410 19.000 -0.015 0.000 1.025 34 A HN 0.794 nan 8.150 nan 0.000 0.490 35 E N 0.668 120.867 120.200 -0.001 0.000 2.229 35 E HA 0.487 4.837 4.350 0.000 0.000 0.283 35 E C -0.351 176.248 176.600 -0.002 0.000 1.030 35 E CA -0.392 56.007 56.400 -0.002 0.000 0.836 35 E CB 0.429 30.128 29.700 -0.001 0.000 1.068 35 E HN 0.560 nan 8.360 nan 0.000 0.401 36 I N 1.174 121.737 120.570 -0.012 0.000 2.910 36 I HA 0.673 4.843 4.170 0.000 0.000 0.310 36 I C -2.301 173.757 176.117 -0.098 0.000 1.043 36 I CA -2.834 58.453 61.300 -0.022 0.000 1.053 36 I CB 1.293 39.294 38.000 0.002 0.000 1.242 36 I HN 0.377 nan 8.210 nan 0.000 0.452 37 P HA 0.176 nan 4.420 nan 0.000 0.272 37 P C -0.963 176.170 177.300 -0.279 0.000 1.254 37 P CA -0.277 62.693 63.100 -0.217 0.000 0.795 37 P CB 0.382 31.898 31.700 -0.306 0.000 1.022 38 E N -0.058 120.030 120.200 -0.187 0.000 2.331 38 E HA 0.313 4.663 4.350 0.000 0.000 0.272 38 E C -0.602 175.840 176.600 -0.264 0.000 1.036 38 E CA -0.334 55.965 56.400 -0.170 0.000 0.864 38 E CB 0.390 30.050 29.700 -0.067 0.000 1.035 38 E HN 0.277 nan 8.360 nan 0.000 0.408 39 L N 2.554 123.570 121.223 -0.344 0.000 2.341 39 L HA 0.552 4.892 4.340 0.000 0.000 0.278 39 L C -0.828 175.919 176.870 -0.205 0.000 1.005 39 L CA -1.017 53.554 54.840 -0.449 0.000 0.818 39 L CB 1.668 43.174 42.059 -0.922 0.000 1.259 39 L HN 0.221 nan 8.230 nan 0.000 0.418 40 V N 1.782 121.568 119.914 -0.213 0.000 2.577 40 V HA 0.334 4.454 4.120 0.000 0.000 0.303 40 V C -0.719 175.043 176.094 -0.554 0.000 1.042 40 V CA -0.600 61.512 62.300 -0.313 0.000 0.872 40 V CB 2.130 33.822 31.823 -0.218 0.000 0.998 40 V HN 0.934 nan 8.190 nan 0.000 0.423 41 C N 6.475 125.455 119.300 -0.533 0.000 2.379 41 C HA 0.808 5.268 4.460 0.000 0.000 0.323 41 C C -0.746 173.905 174.990 -0.564 0.000 1.262 41 C CA -0.577 58.159 59.018 -0.471 0.000 1.581 41 C CB -0.101 27.473 27.740 -0.277 0.000 2.221 41 C HN 0.676 nan 8.230 nan 0.000 0.497 42 F N 3.903 123.706 119.950 -0.245 0.000 2.436 42 F HA 0.625 5.152 4.527 0.000 0.000 0.340 42 F C 0.227 175.890 175.800 -0.228 0.000 1.113 42 F CA -0.136 57.726 58.000 -0.230 0.000 1.022 42 F CB 1.537 40.395 39.000 -0.236 0.000 1.128 42 F HN 0.637 nan 8.300 nan 0.000 0.466 43 E N 2.090 122.281 120.200 -0.015 0.000 2.278 43 E HA 0.282 4.632 4.350 0.000 0.000 0.272 43 E C -0.175 176.465 176.600 0.067 0.000 0.890 43 E CA -0.790 55.598 56.400 -0.021 0.000 0.770 43 E CB 1.405 31.057 29.700 -0.080 0.000 1.212 43 E HN 0.582 nan 8.360 nan 0.000 0.415 44 K N 2.696 123.127 120.400 0.051 0.000 2.305 44 K HA 0.121 4.441 4.320 0.000 0.000 0.199 44 K C 0.353 177.025 176.600 0.120 0.000 1.047 44 K CA 0.365 56.705 56.287 0.089 0.000 0.976 44 K CB 0.248 32.782 32.500 0.057 0.000 0.765 44 K HN 0.455 nan 8.250 nan 0.000 0.474 45 Q N 0.090 119.969 119.800 0.131 0.000 2.316 45 Q HA 0.324 4.664 4.340 0.000 0.000 0.215 45 Q C 0.636 176.762 176.000 0.210 0.000 1.020 45 Q CA -0.087 55.798 55.803 0.137 0.000 0.970 45 Q CB 0.966 29.779 28.738 0.124 0.000 1.187 45 Q HN 0.312 nan 8.270 nan 0.000 0.546 46 A N 0.208 123.090 122.820 0.104 0.000 2.275 46 A HA 0.076 4.396 4.320 0.000 0.000 0.212 46 A C -0.215 177.210 177.584 -0.265 0.000 1.201 46 A CA 0.512 52.552 52.037 0.005 0.000 0.843 46 A CB 0.231 19.222 19.000 -0.014 0.000 0.873 46 A HN 0.625 nan 8.150 nan 0.000 0.492 47 D N -2.131 118.197 120.400 -0.120 0.000 2.648 47 D HA 0.423 5.063 4.640 0.000 0.000 0.244 47 D C -0.978 175.531 176.300 0.350 0.000 1.244 47 D CA -0.556 53.285 54.000 -0.265 0.000 0.772 47 D CB 0.629 41.433 40.800 0.006 0.000 1.379 47 D HN 0.135 nan 8.370 nan 0.000 0.428 48 W N 1.467 122.964 121.300 0.328 0.000 2.089 48 W HA 0.647 5.307 4.660 0.000 0.000 0.362 48 W C 0.887 177.693 176.519 0.479 0.000 1.362 48 W CA -0.380 57.221 57.345 0.427 0.000 1.460 48 W CB -0.783 28.901 29.460 0.373 0.000 1.204 48 W HN 0.778 nan 8.180 nan 0.000 0.657 49 G N -1.365 107.796 108.800 0.602 0.000 2.336 49 G HA2 0.293 4.253 3.960 0.000 0.000 0.194 49 G HA3 0.293 4.253 3.960 0.000 0.000 0.194 49 G C 0.985 176.178 174.900 0.488 0.000 0.999 49 G CA 0.637 46.090 45.100 0.588 0.000 0.669 49 G HN 2.078 nan 8.290 nan 0.000 0.482 50 G N 0.238 109.251 108.800 0.354 0.000 2.531 50 G HA2 -0.260 3.700 3.960 0.000 0.000 0.274 50 G HA3 -0.260 3.700 3.960 0.000 0.000 0.274 50 G C 1.045 176.115 174.900 0.284 0.000 1.159 50 G CA 1.232 46.499 45.100 0.278 0.000 0.969 50 G HN 0.982 nan 8.290 nan 0.000 0.554 51 Q N -0.321 119.622 119.800 0.239 0.000 2.096 51 Q HA -0.177 4.163 4.340 0.000 0.000 0.208 51 Q C 2.519 178.426 176.000 -0.154 0.000 0.993 51 Q CA 2.873 58.654 55.803 -0.038 0.000 0.862 51 Q CB -0.349 28.224 28.738 -0.274 0.000 0.915 51 Q HN 0.742 nan 8.270 nan 0.000 0.416 52 W N 1.244 122.605 121.300 0.101 0.000 2.538 52 W HA -0.087 4.573 4.660 0.000 0.000 0.254 52 W C 0.824 177.103 176.519 -0.401 0.000 1.249 52 W CA 0.102 57.455 57.345 0.014 0.000 1.253 52 W CB -0.401 29.202 29.460 0.238 0.000 1.130 52 W HN 0.060 nan 8.180 nan 0.000 0.618 53 N N 1.027 119.598 118.700 -0.215 0.000 2.555 53 N HA -0.042 4.698 4.740 0.000 0.000 0.244 53 N C -0.853 174.471 175.510 -0.310 0.000 1.114 53 N CA -0.699 52.038 53.050 -0.521 0.000 0.963 53 N CB -0.377 38.045 38.487 -0.108 0.000 1.276 53 N HN 0.080 nan 8.380 nan 0.000 0.510 54 Y N 2.769 122.806 120.300 -0.438 0.000 2.497 54 Y HA 0.265 4.815 4.550 0.000 0.000 0.334 54 Y C 0.344 176.136 175.900 -0.180 0.000 1.199 54 Y CA 0.486 58.437 58.100 -0.249 0.000 1.425 54 Y CB 0.618 38.961 38.460 -0.195 0.000 1.291 54 Y HN 0.360 nan 8.280 nan 0.000 0.562 55 T N 6.918 120.871 114.554 -1.002 0.000 2.909 55 T HA 0.195 4.545 4.350 0.000 0.000 0.299 55 T C 0.336 174.413 174.700 -1.039 0.000 1.073 55 T CA -0.551 61.060 62.100 -0.815 0.000 0.999 55 T CB 0.352 68.878 68.868 -0.570 0.000 1.098 55 T HN 0.860 nan 8.240 nan 0.000 0.477 56 W N 3.723 124.714 121.300 -0.515 0.000 2.678 56 W HA 0.215 4.875 4.660 0.000 0.000 0.256 56 W C 0.366 176.758 176.519 -0.212 0.000 1.280 56 W CA -0.590 56.585 57.345 -0.284 0.000 1.345 56 W CB -0.563 28.854 29.460 -0.073 0.000 1.118 56 W HN 0.424 nan 8.180 nan 0.000 0.629 57 R N 1.298 121.196 120.500 -1.005 0.000 2.694 57 R HA 0.308 4.648 4.340 0.000 0.000 0.268 57 R C -0.327 175.730 176.300 -0.403 0.000 1.061 57 R CA 0.608 56.155 56.100 -0.922 0.000 1.133 57 R CB 0.772 30.440 30.300 -1.054 0.000 1.020 57 R HN -0.248 nan 8.270 nan 0.000 0.475 58 T N -0.277 114.129 114.554 -0.247 0.000 2.933 58 T HA 0.486 4.836 4.350 0.000 0.000 0.305 58 T C 0.415 175.083 174.700 -0.053 0.000 1.092 58 T CA 0.517 62.547 62.100 -0.117 0.000 1.008 58 T CB 1.669 70.520 68.868 -0.028 0.000 1.102 58 T HN 0.818 nan 8.240 nan 0.000 0.469 59 G N 3.245 112.056 108.800 0.019 0.000 4.026 59 G HA2 -0.188 3.772 3.960 0.000 0.000 0.309 59 G HA3 -0.188 3.772 3.960 0.000 0.000 0.309 59 G C -0.922 173.997 174.900 0.032 0.000 1.411 59 G CA 0.180 45.312 45.100 0.053 0.000 1.037 59 G HN 0.760 nan 8.290 nan 0.000 0.687 60 L N 2.930 124.147 121.223 -0.010 0.000 2.346 60 L HA 0.615 4.955 4.340 0.000 0.000 0.276 60 L C 0.363 177.183 176.870 -0.082 0.000 1.006 60 L CA -0.437 54.387 54.840 -0.026 0.000 0.817 60 L CB 1.539 43.590 42.059 -0.013 0.000 1.272 60 L HN 0.838 nan 8.230 nan 0.000 0.421 61 D N 1.846 122.187 120.400 -0.097 0.000 2.398 61 D HA 0.020 4.660 4.640 0.000 0.000 0.264 61 D C 0.913 177.128 176.300 -0.141 0.000 1.263 61 D CA -0.163 53.743 54.000 -0.157 0.000 1.037 61 D CB 0.340 41.055 40.800 -0.142 0.000 1.101 61 D HN 0.616 nan 8.370 nan 0.000 0.551 62 E N -0.007 120.105 120.200 -0.146 0.000 2.333 62 E HA -0.238 4.112 4.350 0.000 0.000 0.198 62 E C 0.378 176.905 176.600 -0.122 0.000 1.007 62 E CA 1.072 57.414 56.400 -0.098 0.000 0.845 62 E CB -0.729 28.939 29.700 -0.054 0.000 0.766 62 E HN 0.602 nan 8.360 nan 0.000 0.507 63 N N -0.002 118.568 118.700 -0.217 0.000 2.280 63 N HA 0.181 4.921 4.740 0.000 0.000 0.192 63 N C 0.840 176.191 175.510 -0.264 0.000 1.109 63 N CA 0.393 53.216 53.050 -0.378 0.000 0.855 63 N CB 0.995 38.882 38.487 -1.001 0.000 0.974 63 N HN 0.353 nan 8.380 nan 0.000 0.482 64 G N 0.506 109.217 108.800 -0.148 0.000 2.157 64 G HA2 -0.230 3.730 3.960 0.000 0.000 0.239 64 G HA3 -0.230 3.730 3.960 0.000 0.000 0.239 64 G C -0.290 174.586 174.900 -0.040 0.000 0.982 64 G CA -0.296 44.764 45.100 -0.067 0.000 0.650 64 G HN 0.186 nan 8.290 nan 0.000 0.527 65 E N 1.264 121.427 120.200 -0.061 0.000 2.373 65 E HA 0.362 4.712 4.350 0.000 0.000 0.263 65 E C -2.227 174.387 176.600 0.023 0.000 1.073 65 E CA -2.004 54.401 56.400 0.009 0.000 0.894 65 E CB 0.521 30.235 29.700 0.023 0.000 1.008 65 E HN 0.164 nan 8.360 nan 0.000 0.420 66 P HA -0.069 nan 4.420 nan 0.000 0.265 66 P C -0.054 177.299 177.300 0.089 0.000 1.187 66 P CA 0.142 63.285 63.100 0.073 0.000 0.766 66 P CB 0.316 32.071 31.700 0.090 0.000 0.820 67 V N 3.338 123.307 119.914 0.091 0.000 2.655 67 V HA -0.075 4.045 4.120 0.000 0.000 0.300 67 V C 1.871 178.075 176.094 0.183 0.000 1.044 67 V CA 0.657 62.999 62.300 0.071 0.000 1.095 67 V CB 0.140 31.953 31.823 -0.016 0.000 0.952 67 V HN 0.699 nan 8.190 nan 0.000 0.485 68 H N 2.743 121.844 119.070 0.052 0.000 2.370 68 H HA 0.120 4.676 4.556 0.000 0.000 0.304 68 H C 1.645 177.048 175.328 0.124 0.000 1.055 68 H CA 1.301 57.406 56.048 0.096 0.000 1.373 68 H CB 0.309 30.101 29.762 0.049 0.000 1.423 68 H HN 0.635 nan 8.280 nan 0.000 0.533 69 S N -0.421 115.279 115.700 0.001 0.000 2.549 69 S HA 0.095 4.565 4.470 0.000 0.000 0.279 69 S C 0.706 175.195 174.600 -0.185 0.000 1.321 69 S CA -0.034 58.105 58.200 -0.102 0.000 1.054 69 S CB 0.710 63.834 63.200 -0.126 0.000 0.899 69 S HN 0.460 nan 8.310 nan 0.000 0.497 70 S N 4.335 119.955 115.700 -0.134 0.000 2.557 70 S HA 0.275 4.745 4.470 0.000 0.000 0.223 70 S C 0.370 174.957 174.600 -0.023 0.000 0.969 70 S CA -0.218 57.958 58.200 -0.040 0.000 0.927 70 S CB -0.101 63.195 63.200 0.161 0.000 0.806 70 S HN 0.674 nan 8.310 nan 0.000 0.489 71 M N 1.898 121.419 119.600 -0.132 0.000 2.288 71 M HA 0.384 4.864 4.480 0.000 0.000 0.334 71 M C -0.607 175.709 176.300 0.026 0.000 1.150 71 M CA -0.427 54.744 55.300 -0.216 0.000 1.118 71 M CB 0.829 33.263 32.600 -0.278 0.000 1.501 71 M HN 0.303 nan 8.290 nan 0.000 0.462 72 Y N -1.480 118.941 120.300 0.201 0.000 2.602 72 Y HA 0.673 5.223 4.550 0.000 0.000 0.342 72 Y C -0.301 175.558 175.900 -0.069 0.000 1.029 72 Y CA -1.802 56.397 58.100 0.165 0.000 1.080 72 Y CB 0.442 39.012 38.460 0.184 0.000 1.284 72 Y HN 0.401 nan 8.280 nan 0.000 0.485 73 R N 0.943 121.318 120.500 -0.209 0.000 2.638 73 R HA -0.080 4.260 4.340 0.000 0.000 0.268 73 R C -0.731 175.294 176.300 -0.459 0.000 1.006 73 R CA 0.581 56.221 56.100 -0.768 0.000 1.088 73 R CB -0.831 28.624 30.300 -1.408 0.000 0.950 73 R HN 1.060 nan 8.270 nan 0.000 0.419 74 Y N -3.063 117.326 120.300 0.149 0.000 4.936 74 Y HA -0.280 4.270 4.550 0.000 0.000 0.260 74 Y C 0.580 176.834 175.900 0.590 0.000 0.928 74 Y CA -0.002 58.311 58.100 0.355 0.000 1.869 74 Y CB -2.369 36.205 38.460 0.190 0.000 1.344 74 Y HN 0.587 nan 8.280 nan 0.000 0.521 75 L N 0.873 122.408 121.223 0.520 0.000 2.490 75 L HA 0.253 4.593 4.340 0.000 0.000 0.274 75 L C -0.114 177.151 176.870 0.658 0.000 1.201 75 L CA 0.315 55.420 54.840 0.441 0.000 0.869 75 L CB 0.261 42.242 42.059 -0.129 0.000 1.123 75 L HN 0.187 nan 8.230 nan 0.000 0.484 76 W N 3.050 124.529 121.300 0.297 0.000 2.864 76 W HA 0.394 5.054 4.660 0.000 0.000 0.343 76 W C 0.060 176.743 176.519 0.274 0.000 1.109 76 W CA -0.988 56.519 57.345 0.270 0.000 1.192 76 W CB 1.327 30.971 29.460 0.307 0.000 1.426 76 W HN 0.515 nan 8.180 nan 0.000 0.529 77 S N 1.028 117.011 115.700 0.472 0.000 2.571 77 S HA -0.035 4.435 4.470 0.000 0.000 0.298 77 S C 1.232 176.121 174.600 0.481 0.000 1.280 77 S CA 1.054 59.491 58.200 0.395 0.000 1.052 77 S CB 0.486 63.803 63.200 0.195 0.000 0.799 77 S HN 0.573 nan 8.310 nan 0.000 0.501 78 S N 3.337 119.262 115.700 0.374 0.000 2.503 78 S HA 0.369 4.839 4.470 0.000 0.000 0.215 78 S C 0.820 175.751 174.600 0.551 0.000 1.003 78 S CA 0.154 58.660 58.200 0.511 0.000 0.910 78 S CB -0.069 63.351 63.200 0.366 0.000 0.790 78 S HN 0.998 nan 8.310 nan 0.000 0.514 79 G N 1.187 110.017 108.800 0.049 0.000 2.788 79 G HA2 0.653 4.613 3.960 0.000 0.000 0.293 79 G HA3 0.653 4.613 3.960 0.000 0.000 0.293 79 G C -3.417 171.077 174.900 -0.676 0.000 1.305 79 G CA -2.317 42.407 45.100 -0.626 0.000 1.005 79 G HN 0.061 nan 8.290 nan 0.000 0.496 80 P HA 0.104 nan 4.420 nan 0.000 0.267 80 P C 0.779 177.655 177.300 -0.706 0.000 1.209 80 P CA -0.163 62.338 63.100 -0.999 0.000 0.763 80 P CB 0.935 31.941 31.700 -1.156 0.000 0.816 81 K N 3.007 123.047 120.400 -0.600 0.000 2.286 81 K HA -0.240 4.080 4.320 0.000 0.000 0.203 81 K C 0.819 177.231 176.600 -0.313 0.000 1.045 81 K CA 1.746 57.754 56.287 -0.465 0.000 0.935 81 K CB -0.269 31.802 32.500 -0.716 0.000 0.737 81 K HN 0.186 nan 8.250 nan 0.000 0.460 82 E N 0.459 120.441 120.200 -0.362 0.000 2.268 82 E HA -0.066 4.284 4.350 0.000 0.000 0.195 82 E C 1.476 177.899 176.600 -0.295 0.000 0.995 82 E CA 1.049 57.305 56.400 -0.240 0.000 0.836 82 E CB -0.131 29.445 29.700 -0.206 0.000 0.763 82 E HN 0.406 nan 8.360 nan 0.000 0.491 83 C N 0.183 119.187 119.300 -0.493 0.000 2.618 83 C HA 0.169 4.629 4.460 0.000 0.000 0.264 83 C C 1.681 176.478 174.990 -0.322 0.000 1.334 83 C CA -0.169 58.501 59.018 -0.579 0.000 1.731 83 C CB -0.855 26.167 27.740 -1.197 0.000 1.852 83 C HN 0.456 nan 8.230 nan 0.000 0.566 84 L N -0.653 120.400 121.223 -0.283 0.000 3.229 84 L HA 0.449 4.789 4.340 0.000 0.000 0.286 84 L C 0.132 176.896 176.870 -0.177 0.000 1.239 84 L CA 0.118 54.799 54.840 -0.265 0.000 1.035 84 L CB -0.478 41.261 42.059 -0.534 0.000 1.408 84 L HN 0.150 nan 8.230 nan 0.000 0.593 85 E N 1.391 121.511 120.200 -0.134 0.000 2.354 85 E HA 0.245 4.595 4.350 0.000 0.000 0.269 85 E C -0.910 175.567 176.600 -0.205 0.000 1.036 85 E CA -0.681 55.614 56.400 -0.175 0.000 0.876 85 E CB 0.704 30.381 29.700 -0.039 0.000 1.009 85 E HN 0.264 nan 8.360 nan 0.000 0.416 86 F N 2.635 122.593 119.950 0.014 0.000 2.495 86 F HA 0.158 4.685 4.527 0.000 0.000 0.365 86 F C 1.318 177.035 175.800 -0.137 0.000 1.090 86 F CA 0.004 57.984 58.000 -0.035 0.000 1.235 86 F CB 0.732 39.714 39.000 -0.030 0.000 1.119 86 F HN 0.643 nan 8.300 nan 0.000 0.562 87 A N 2.072 124.871 122.820 -0.035 0.000 2.125 87 A HA -0.152 4.168 4.320 0.000 0.000 0.219 87 A C 1.619 179.076 177.584 -0.211 0.000 1.156 87 A CA 1.701 53.600 52.037 -0.231 0.000 0.671 87 A CB -0.683 18.085 19.000 -0.387 0.000 0.794 87 A HN 0.771 nan 8.150 nan 0.000 0.459 88 D N -3.847 116.472 120.400 -0.135 0.000 2.469 88 D HA 0.105 4.745 4.640 0.000 0.000 0.215 88 D C -0.348 175.999 176.300 0.079 0.000 1.154 88 D CA -0.249 53.695 54.000 -0.093 0.000 0.832 88 D CB -0.161 40.548 40.800 -0.151 0.000 1.008 88 D HN 0.341 nan 8.370 nan 0.000 0.506 89 Y N 1.474 121.756 120.300 -0.030 0.000 2.389 89 Y HA 0.219 4.769 4.550 0.000 0.000 0.333 89 Y C -0.442 175.512 175.900 0.090 0.000 1.168 89 Y CA -0.739 57.354 58.100 -0.012 0.000 1.383 89 Y CB 0.229 38.604 38.460 -0.141 0.000 1.146 89 Y HN -0.046 nan 8.280 nan 0.000 0.503 90 T N -0.401 114.070 114.554 -0.138 0.000 2.766 90 T HA 0.162 4.512 4.350 0.000 0.000 0.295 90 T C 0.906 175.548 174.700 -0.097 0.000 1.024 90 T CA -0.060 61.993 62.100 -0.078 0.000 1.018 90 T CB 0.598 69.448 68.868 -0.030 0.000 1.002 90 T HN 0.392 nan 8.240 nan 0.000 0.532 91 F N 0.472 120.441 119.950 0.032 0.000 2.234 91 F HA 0.051 4.578 4.527 0.000 0.000 0.299 91 F C 2.321 178.187 175.800 0.109 0.000 1.087 91 F CA 1.064 59.081 58.000 0.029 0.000 1.340 91 F CB -0.559 38.391 39.000 -0.084 0.000 1.031 91 F HN 0.562 nan 8.300 nan 0.000 0.500 92 D N 0.089 120.613 120.400 0.207 0.000 2.092 92 D HA -0.222 4.418 4.640 0.000 0.000 0.193 92 D C 2.190 178.517 176.300 0.045 0.000 0.994 92 D CA 1.426 55.498 54.000 0.121 0.000 0.828 92 D CB -0.494 40.347 40.800 0.069 0.000 0.963 92 D HN 0.370 nan 8.370 nan 0.000 0.450 93 E N -0.554 119.610 120.200 -0.060 0.000 2.085 93 E HA -0.264 4.086 4.350 0.000 0.000 0.194 93 E C 2.023 178.509 176.600 -0.190 0.000 0.994 93 E CA 1.222 57.528 56.400 -0.157 0.000 0.801 93 E CB -0.003 29.523 29.700 -0.290 0.000 0.743 93 E HN 0.350 nan 8.360 nan 0.000 0.453 94 H N -1.455 117.414 119.070 -0.336 0.000 2.372 94 H HA -0.021 4.535 4.556 0.000 0.000 0.301 94 H C 1.255 176.416 175.328 -0.279 0.000 1.065 94 H CA 1.790 57.627 56.048 -0.353 0.000 1.364 94 H CB -0.028 29.516 29.762 -0.364 0.000 1.406 94 H HN 0.151 nan 8.280 nan 0.000 0.521 95 F N -0.752 119.207 119.950 0.015 0.000 2.714 95 F HA 0.268 4.795 4.527 0.000 0.000 0.294 95 F C 2.125 177.911 175.800 -0.023 0.000 1.120 95 F CA 0.725 58.718 58.000 -0.013 0.000 1.398 95 F CB 0.289 39.365 39.000 0.125 0.000 1.120 95 F HN 0.396 nan 8.300 nan 0.000 0.589 96 G N 1.167 110.044 108.800 0.128 0.000 2.168 96 G HA2 -0.324 3.636 3.960 0.000 0.000 0.263 96 G HA3 -0.324 3.636 3.960 0.000 0.000 0.263 96 G C 0.082 175.034 174.900 0.087 0.000 0.977 96 G CA 0.655 45.800 45.100 0.075 0.000 0.659 96 G HN 0.562 nan 8.290 nan 0.000 0.533 97 K N -1.742 118.733 120.400 0.124 0.000 2.610 97 K HA 0.607 4.927 4.320 0.000 0.000 0.278 97 K C -3.365 173.274 176.600 0.065 0.000 0.964 97 K CA -1.886 54.447 56.287 0.075 0.000 0.859 97 K CB 0.671 33.202 32.500 0.052 0.000 1.434 97 K HN -0.039 nan 8.250 nan 0.000 0.410 98 P HA 0.103 nan 4.420 nan 0.000 0.266 98 P C -0.674 176.591 177.300 -0.059 0.000 1.193 98 P CA -0.058 63.036 63.100 -0.008 0.000 0.770 98 P CB 0.251 31.942 31.700 -0.014 0.000 0.836 99 I N -2.080 118.422 120.570 -0.114 0.000 3.095 99 I HA 0.814 4.984 4.170 0.000 0.000 0.310 99 I C -0.346 175.681 176.117 -0.151 0.000 1.196 99 I CA -1.707 59.491 61.300 -0.169 0.000 0.985 99 I CB 1.941 39.779 38.000 -0.270 0.000 1.250 99 I HN 0.271 nan 8.210 nan 0.000 0.446 100 A N 2.172 124.925 122.820 -0.111 0.000 2.364 100 A HA 0.356 4.676 4.320 0.000 0.000 0.258 100 A C 0.980 178.517 177.584 -0.078 0.000 1.131 100 A CA 0.259 52.274 52.037 -0.037 0.000 0.800 100 A CB -0.036 18.984 19.000 0.033 0.000 1.086 100 A HN 0.820 nan 8.150 nan 0.000 0.508 101 S N -1.731 113.968 115.700 -0.001 0.000 2.548 101 S HA 0.172 4.642 4.470 0.000 0.000 0.215 101 S C -0.746 173.622 174.600 -0.386 0.000 0.976 101 S CA 0.559 58.663 58.200 -0.159 0.000 0.908 101 S CB -0.250 62.969 63.200 0.031 0.000 0.781 101 S HN 0.503 nan 8.310 nan 0.000 0.519 102 Y N 1.364 121.677 120.300 0.020 0.000 2.662 102 Y HA 0.376 4.926 4.550 0.000 0.000 0.358 102 Y C -2.922 172.906 175.900 -0.120 0.000 1.041 102 Y CA -2.627 55.510 58.100 0.062 0.000 1.184 102 Y CB 0.614 39.234 38.460 0.268 0.000 1.114 102 Y HN 0.042 nan 8.280 nan 0.000 0.650 103 P HA 0.141 nan 4.420 nan 0.000 0.271 103 P C -2.488 174.412 177.300 -0.665 0.000 1.218 103 P CA -1.301 61.334 63.100 -0.776 0.000 0.780 103 P CB 0.497 31.850 31.700 -0.578 0.000 0.901 104 P HA 0.083 nan 4.420 nan 0.000 0.271 104 P C 1.098 178.345 177.300 -0.088 0.000 1.233 104 P CA -0.267 62.451 63.100 -0.637 0.000 0.789 104 P CB 0.527 31.799 31.700 -0.714 0.000 0.951 105 R N 1.400 122.001 120.500 0.168 0.000 2.115 105 R HA -0.260 4.080 4.340 0.000 0.000 0.239 105 R C 1.895 178.426 176.300 0.385 0.000 1.133 105 R CA 2.225 58.560 56.100 0.392 0.000 0.935 105 R CB -0.765 29.693 30.300 0.263 0.000 0.853 105 R HN 0.527 nan 8.270 nan 0.000 0.433 106 E N -0.336 120.024 120.200 0.266 0.000 2.171 106 E HA -0.180 4.170 4.350 0.000 0.000 0.197 106 E C 1.865 178.682 176.600 0.362 0.000 0.997 106 E CA 1.579 58.204 56.400 0.374 0.000 0.810 106 E CB 0.138 30.008 29.700 0.283 0.000 0.738 106 E HN 0.288 nan 8.360 nan 0.000 0.467 107 V N 0.779 120.801 119.914 0.179 0.000 2.323 107 V HA -0.227 3.893 4.120 0.000 0.000 0.244 107 V C 2.364 178.654 176.094 0.326 0.000 1.041 107 V CA 1.230 63.641 62.300 0.184 0.000 1.025 107 V CB -0.350 31.355 31.823 -0.195 0.000 0.656 107 V HN 0.310 nan 8.190 nan 0.000 0.451 108 L N -1.457 119.892 121.223 0.211 0.000 2.093 108 L HA -0.193 4.147 4.340 0.000 0.000 0.208 108 L C 2.361 179.333 176.870 0.171 0.000 1.085 108 L CA 1.843 56.785 54.840 0.170 0.000 0.755 108 L CB -0.553 41.425 42.059 -0.135 0.000 0.904 108 L HN 0.526 nan 8.230 nan 0.000 0.435 109 W N 1.793 123.146 121.300 0.087 0.000 2.302 109 W HA -0.313 4.347 4.660 0.000 0.000 0.320 109 W C 2.238 178.794 176.519 0.062 0.000 1.241 109 W CA 2.089 59.503 57.345 0.115 0.000 1.264 109 W CB -0.581 29.036 29.460 0.262 0.000 1.154 109 W HN 0.266 nan 8.180 nan 0.000 0.483 110 D N -2.006 118.486 120.400 0.154 0.000 2.104 110 D HA -0.324 4.316 4.640 0.000 0.000 0.194 110 D C 2.174 178.367 176.300 -0.179 0.000 0.994 110 D CA 1.983 55.975 54.000 -0.013 0.000 0.830 110 D CB -0.659 40.301 40.800 0.265 0.000 0.959 110 D HN 0.199 nan 8.370 nan 0.000 0.452 111 Y N 1.542 121.667 120.300 -0.292 0.000 2.097 111 Y HA -0.198 4.352 4.550 0.000 0.000 0.282 111 Y C 2.059 177.682 175.900 -0.462 0.000 1.152 111 Y CA 2.163 59.870 58.100 -0.655 0.000 1.136 111 Y CB -0.726 37.637 38.460 -0.161 0.000 0.975 111 Y HN 0.218 nan 8.280 nan 0.000 0.498 112 I N -1.522 118.802 120.570 -0.409 0.000 2.315 112 I HA -0.211 3.959 4.170 0.000 0.000 0.248 112 I C 2.105 177.828 176.117 -0.656 0.000 1.117 112 I CA 1.647 62.636 61.300 -0.518 0.000 1.404 112 I CB -0.634 37.073 38.000 -0.489 0.000 1.071 112 I HN 0.078 nan 8.210 nan 0.000 0.419 113 K N 1.736 121.748 120.400 -0.647 0.000 2.063 113 K HA -0.076 4.244 4.320 0.000 0.000 0.208 113 K C 2.291 178.521 176.600 -0.617 0.000 1.048 113 K CA 1.586 57.403 56.287 -0.783 0.000 0.928 113 K CB -0.585 31.536 32.500 -0.631 0.000 0.713 113 K HN 0.595 nan 8.250 nan 0.000 0.442 114 G N 1.599 110.100 108.800 -0.498 0.000 2.476 114 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 114 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 114 G C 1.490 176.015 174.900 -0.625 0.000 1.164 114 G CA 1.032 45.955 45.100 -0.295 0.000 0.768 114 G HN 0.272 nan 8.290 nan 0.000 0.560 115 R N 0.195 120.005 120.500 -1.150 0.000 2.083 115 R HA -0.088 4.252 4.340 0.000 0.000 0.237 115 R C 2.720 178.531 176.300 -0.815 0.000 1.137 115 R CA 2.044 57.245 56.100 -1.497 0.000 0.951 115 R CB -0.354 29.030 30.300 -1.526 0.000 0.851 115 R HN 0.399 nan 8.270 nan 0.000 0.434 116 V N -2.144 117.336 119.914 -0.724 0.000 3.129 116 V HA 0.007 4.127 4.120 0.000 0.000 0.259 116 V C 1.507 177.464 176.094 -0.229 0.000 1.116 116 V CA 1.252 63.236 62.300 -0.528 0.000 1.127 116 V CB -0.229 31.142 31.823 -0.754 0.000 0.742 116 V HN 0.255 nan 8.190 nan 0.000 0.474 117 E N 1.175 121.251 120.200 -0.207 0.000 2.028 117 E HA -0.161 4.189 4.350 0.000 0.000 0.190 117 E C 2.208 178.784 176.600 -0.041 0.000 0.984 117 E CA 1.357 57.764 56.400 0.012 0.000 0.800 117 E CB -0.247 29.466 29.700 0.021 0.000 0.758 117 E HN 0.635 nan 8.360 nan 0.000 0.448 118 K N 0.718 121.047 120.400 -0.120 0.000 2.089 118 K HA -0.211 4.109 4.320 0.000 0.000 0.210 118 K C 1.932 178.486 176.600 -0.077 0.000 1.048 118 K CA 1.517 57.752 56.287 -0.086 0.000 0.926 118 K CB -0.129 32.309 32.500 -0.104 0.000 0.714 118 K HN 0.122 nan 8.250 nan 0.000 0.448 119 A N -0.081 122.670 122.820 -0.116 0.000 2.119 119 A HA 0.147 4.467 4.320 0.000 0.000 0.216 119 A C 1.511 179.087 177.584 -0.013 0.000 1.152 119 A CA 1.071 53.063 52.037 -0.074 0.000 0.708 119 A CB -0.434 18.497 19.000 -0.115 0.000 0.805 119 A HN 0.612 nan 8.150 nan 0.000 0.460 120 G N -0.927 107.877 108.800 0.007 0.000 2.153 120 G HA2 -0.268 3.692 3.960 0.000 0.000 0.252 120 G HA3 -0.268 3.692 3.960 0.000 0.000 0.252 120 G C 0.955 175.862 174.900 0.011 0.000 0.994 120 G CA 1.013 46.120 45.100 0.011 0.000 0.698 120 G HN 1.563 nan 8.290 nan 0.000 0.521 121 V N -1.796 118.184 119.914 0.110 0.000 3.510 121 V HA 0.253 4.373 4.120 0.000 0.000 0.270 121 V C 2.303 178.505 176.094 0.180 0.000 1.201 121 V CA 1.848 64.266 62.300 0.196 0.000 1.166 121 V CB -0.349 31.644 31.823 0.282 0.000 0.825 121 V HN 0.480 nan 8.190 nan 0.000 0.484 122 R N 2.378 122.970 120.500 0.155 0.000 2.127 122 R HA -0.204 4.136 4.340 0.000 0.000 0.238 122 R C 2.310 178.534 176.300 -0.126 0.000 1.134 122 R CA 2.108 58.175 56.100 -0.054 0.000 0.975 122 R CB -0.241 29.892 30.300 -0.278 0.000 0.865 122 R HN 0.812 nan 8.270 nan 0.000 0.447 123 K N -1.046 119.223 120.400 -0.218 0.000 2.360 123 K HA -0.162 4.158 4.320 0.000 0.000 0.201 123 K C 0.843 177.249 176.600 -0.323 0.000 1.046 123 K CA 1.312 57.419 56.287 -0.299 0.000 0.945 123 K CB -0.216 32.047 32.500 -0.395 0.000 0.750 123 K HN 0.254 nan 8.250 nan 0.000 0.464 124 Y N 1.451 121.683 120.300 -0.113 0.000 2.578 124 Y HA 0.235 4.785 4.550 0.000 0.000 0.297 124 Y C 0.628 176.376 175.900 -0.254 0.000 1.176 124 Y CA -0.215 57.786 58.100 -0.165 0.000 1.315 124 Y CB -0.025 38.342 38.460 -0.156 0.000 1.031 124 Y HN -0.036 nan 8.280 nan 0.000 0.524 125 I N 0.996 121.456 120.570 -0.184 0.000 2.378 125 I HA 0.310 4.480 4.170 0.000 0.000 0.291 125 I C -0.249 175.600 176.117 -0.447 0.000 0.992 125 I CA -0.771 60.268 61.300 -0.435 0.000 1.154 125 I CB 1.426 38.972 38.000 -0.757 0.000 1.315 125 I HN -0.151 nan 8.210 nan 0.000 0.448 126 R N 6.047 126.308 120.500 -0.397 0.000 2.233 126 R HA 0.437 4.777 4.340 0.000 0.000 0.334 126 R C -1.004 175.196 176.300 -0.166 0.000 1.037 126 R CA -0.487 55.512 56.100 -0.169 0.000 0.920 126 R CB 0.576 30.875 30.300 -0.002 0.000 1.137 126 R HN 0.334 nan 8.270 nan 0.000 0.492 127 F N 1.325 121.280 119.950 0.007 0.000 2.375 127 F HA 0.097 4.624 4.527 0.000 0.000 0.313 127 F C 1.716 177.551 175.800 0.059 0.000 1.176 127 F CA -0.188 57.821 58.000 0.015 0.000 1.142 127 F CB 0.425 39.404 39.000 -0.035 0.000 1.275 127 F HN 0.621 nan 8.300 nan 0.000 0.544 128 N N 0.063 118.937 118.700 0.289 0.000 2.725 128 N HA -0.196 4.544 4.740 0.000 0.000 0.249 128 N C -1.132 174.503 175.510 0.207 0.000 1.103 128 N CA 0.533 53.718 53.050 0.224 0.000 0.707 128 N CB -0.583 38.023 38.487 0.197 0.000 1.043 128 N HN 0.567 nan 8.380 nan 0.000 0.553 129 T N 0.373 115.023 114.554 0.161 0.000 2.847 129 T HA 0.567 4.917 4.350 0.000 0.000 0.291 129 T C -0.200 174.506 174.700 0.010 0.000 0.998 129 T CA -0.253 61.895 62.100 0.080 0.000 0.967 129 T CB 1.679 70.642 68.868 0.159 0.000 0.954 129 T HN 0.340 nan 8.240 nan 0.000 0.441 130 A N 3.201 125.992 122.820 -0.048 0.000 2.301 130 A HA 0.643 4.963 4.320 0.000 0.000 0.298 130 A C 0.299 177.738 177.584 -0.242 0.000 1.185 130 A CA -0.569 51.424 52.037 -0.073 0.000 0.830 130 A CB 0.340 19.381 19.000 0.067 0.000 1.112 130 A HN 0.716 nan 8.150 nan 0.000 0.508 131 V N 5.127 124.843 119.914 -0.329 0.000 2.446 131 V HA 0.047 4.167 4.120 0.000 0.000 0.276 131 V C 1.337 177.281 176.094 -0.250 0.000 1.030 131 V CA 0.095 62.114 62.300 -0.468 0.000 1.033 131 V CB 0.180 31.568 31.823 -0.725 0.000 0.993 131 V HN 0.988 nan 8.190 nan 0.000 0.477 132 R N 2.000 122.406 120.500 -0.157 0.000 2.090 132 R HA 0.158 4.498 4.340 0.000 0.000 0.219 132 R C 0.294 176.699 176.300 0.176 0.000 1.100 132 R CA 0.633 56.740 56.100 0.011 0.000 0.991 132 R CB 0.139 30.428 30.300 -0.020 0.000 0.893 132 R HN 0.778 nan 8.270 nan 0.000 0.443 133 H N -1.224 117.865 119.070 0.031 0.000 3.123 133 H HA 0.339 4.895 4.556 0.000 0.000 0.346 133 H C -1.778 173.611 175.328 0.102 0.000 1.138 133 H CA -0.753 55.358 56.048 0.105 0.000 1.273 133 H CB 1.371 31.165 29.762 0.053 0.000 1.926 133 H HN -0.270 nan 8.280 nan 0.000 0.524 134 V N 4.725 124.808 119.914 0.281 0.000 2.443 134 V HA 0.377 4.497 4.120 0.000 0.000 0.293 134 V C -0.139 175.966 176.094 0.019 0.000 1.021 134 V CA -0.647 61.745 62.300 0.153 0.000 0.848 134 V CB 1.605 33.607 31.823 0.298 0.000 0.998 134 V HN 0.709 nan 8.190 nan 0.000 0.424 135 E N 2.988 123.171 120.200 -0.027 0.000 2.227 135 E HA 0.548 4.898 4.350 0.000 0.000 0.268 135 E C -1.520 175.213 176.600 0.222 0.000 0.907 135 E CA -0.712 55.686 56.400 -0.003 0.000 0.786 135 E CB 2.691 32.287 29.700 -0.173 0.000 1.191 135 E HN 0.525 nan 8.360 nan 0.000 0.411 136 F N 3.100 123.046 119.950 -0.007 0.000 2.415 136 F HA 0.338 4.865 4.527 0.000 0.000 0.348 136 F C -0.568 175.125 175.800 -0.179 0.000 1.119 136 F CA -0.955 56.923 58.000 -0.204 0.000 1.069 136 F CB 0.734 39.570 39.000 -0.273 0.000 1.124 136 F HN 0.293 nan 8.300 nan 0.000 0.472 137 N N 6.439 124.672 118.700 -0.778 0.000 2.414 137 N HA 0.055 4.795 4.740 0.000 0.000 0.256 137 N C 0.759 175.730 175.510 -0.899 0.000 1.029 137 N CA -0.297 52.381 53.050 -0.620 0.000 0.948 137 N CB 1.439 39.696 38.487 -0.382 0.000 1.102 137 N HN 0.651 nan 8.380 nan 0.000 0.496 138 E N 1.758 121.627 120.200 -0.551 0.000 2.077 138 E HA -0.179 4.171 4.350 0.000 0.000 0.193 138 E C 1.074 177.495 176.600 -0.298 0.000 0.989 138 E CA 1.315 57.480 56.400 -0.391 0.000 0.800 138 E CB 0.008 29.618 29.700 -0.151 0.000 0.746 138 E HN 0.661 nan 8.360 nan 0.000 0.452 139 D N 0.157 120.415 120.400 -0.237 0.000 2.123 139 D HA -0.128 4.512 4.640 0.000 0.000 0.196 139 D C 1.764 177.960 176.300 -0.174 0.000 0.992 139 D CA 1.846 55.747 54.000 -0.165 0.000 0.833 139 D CB -0.555 40.168 40.800 -0.127 0.000 0.954 139 D HN 0.176 nan 8.370 nan 0.000 0.455 140 S N -2.007 113.552 115.700 -0.235 0.000 2.511 140 S HA 0.033 4.503 4.470 0.000 0.000 0.214 140 S C 0.569 175.033 174.600 -0.228 0.000 0.997 140 S CA -0.273 57.809 58.200 -0.196 0.000 0.908 140 S CB 0.137 63.233 63.200 -0.173 0.000 0.803 140 S HN 0.069 nan 8.310 nan 0.000 0.504 141 Q N 1.515 121.091 119.800 -0.375 0.000 2.478 141 Q HA -0.131 4.209 4.340 0.000 0.000 0.286 141 Q C -0.024 175.811 176.000 -0.275 0.000 1.299 141 Q CA 1.425 57.022 55.803 -0.343 0.000 0.826 141 Q CB -2.733 25.962 28.738 -0.073 0.000 1.199 141 Q HN 0.969 nan 8.270 nan 0.000 0.451 142 T N -3.866 110.410 114.554 -0.464 0.000 2.865 142 T HA 0.815 5.165 4.350 0.000 0.000 0.294 142 T C -0.377 174.168 174.700 -0.258 0.000 1.119 142 T CA -0.832 61.147 62.100 -0.202 0.000 1.007 142 T CB 1.528 70.350 68.868 -0.077 0.000 1.225 142 T HN 0.056 nan 8.240 nan 0.000 0.515 143 F N 0.638 120.714 119.950 0.209 0.000 2.443 143 F HA 0.561 5.088 4.527 0.000 0.000 0.335 143 F C 0.848 176.758 175.800 0.183 0.000 1.104 143 F CA -0.681 57.473 58.000 0.255 0.000 1.013 143 F CB 2.103 41.302 39.000 0.333 0.000 1.136 143 F HN 0.532 nan 8.300 nan 0.000 0.470 144 T N 3.262 117.981 114.554 0.275 0.000 2.743 144 T HA 0.441 4.791 4.350 0.000 0.000 0.292 144 T C -0.429 174.386 174.700 0.193 0.000 0.972 144 T CA -0.502 61.709 62.100 0.184 0.000 0.967 144 T CB 0.869 69.767 68.868 0.050 0.000 0.926 144 T HN 0.229 nan 8.240 nan 0.000 0.459 145 V N 4.759 124.826 119.914 0.255 0.000 2.370 145 V HA 0.352 4.472 4.120 0.000 0.000 0.279 145 V C 0.507 176.570 176.094 -0.051 0.000 1.029 145 V CA -0.613 61.742 62.300 0.092 0.000 0.870 145 V CB 1.357 33.229 31.823 0.082 0.000 0.984 145 V HN 0.914 nan 8.190 nan 0.000 0.451 146 T N 5.333 119.813 114.554 -0.123 0.000 2.767 146 T HA 0.643 4.993 4.350 0.000 0.000 0.284 146 T C -0.199 174.284 174.700 -0.362 0.000 0.973 146 T CA -0.374 61.609 62.100 -0.194 0.000 0.996 146 T CB 1.450 70.284 68.868 -0.057 0.000 0.927 146 T HN 0.713 nan 8.240 nan 0.000 0.456 147 V N 1.567 121.140 119.914 -0.569 0.000 3.040 147 V HA 0.728 4.848 4.120 0.000 0.000 0.312 147 V C -1.072 174.702 176.094 -0.534 0.000 1.115 147 V CA -1.272 60.641 62.300 -0.644 0.000 0.998 147 V CB 2.133 33.359 31.823 -0.994 0.000 1.042 147 V HN 0.825 nan 8.190 nan 0.000 0.433 148 Q N 1.567 121.126 119.800 -0.403 0.000 2.333 148 Q HA 0.376 4.716 4.340 0.000 0.000 0.265 148 Q C -1.289 174.471 176.000 -0.401 0.000 0.989 148 Q CA -0.480 55.096 55.803 -0.378 0.000 0.842 148 Q CB 1.648 30.146 28.738 -0.400 0.000 1.262 148 Q HN 0.953 nan 8.270 nan 0.000 0.451 149 D N 2.536 122.815 120.400 -0.202 0.000 2.347 149 D HA 0.057 4.697 4.640 0.000 0.000 0.235 149 D C 0.296 176.530 176.300 -0.110 0.000 1.149 149 D CA -0.008 53.969 54.000 -0.039 0.000 0.850 149 D CB 0.720 41.642 40.800 0.203 0.000 1.061 149 D HN 0.699 nan 8.370 nan 0.000 0.487 150 H N 2.306 121.419 119.070 0.073 0.000 2.535 150 H HA -0.011 4.545 4.556 0.000 0.000 0.273 150 H C 1.319 176.683 175.328 0.059 0.000 0.983 150 H CA 0.719 56.801 56.048 0.056 0.000 1.238 150 H CB 0.366 30.154 29.762 0.044 0.000 1.412 150 H HN 0.411 nan 8.280 nan 0.000 0.562 151 T N 0.105 114.756 114.554 0.161 0.000 2.777 151 T HA -0.118 4.232 4.350 0.000 0.000 0.266 151 T C 2.138 176.890 174.700 0.088 0.000 1.040 151 T CA 2.057 64.225 62.100 0.113 0.000 1.141 151 T CB -0.229 68.699 68.868 0.099 0.000 0.868 151 T HN 0.560 nan 8.240 nan 0.000 0.444 152 T N -1.402 113.200 114.554 0.080 0.000 3.040 152 T HA 0.177 4.527 4.350 0.000 0.000 0.250 152 T C 0.502 175.238 174.700 0.060 0.000 1.058 152 T CA 0.461 62.598 62.100 0.062 0.000 0.988 152 T CB -0.190 68.710 68.868 0.053 0.000 0.993 152 T HN 0.211 nan 8.240 nan 0.000 0.519 153 D N 1.217 121.656 120.400 0.065 0.000 2.697 153 D HA -0.127 4.513 4.640 0.000 0.000 0.238 153 D C -0.877 175.444 176.300 0.035 0.000 1.152 153 D CA 0.884 54.916 54.000 0.054 0.000 0.666 153 D CB -1.484 39.360 40.800 0.074 0.000 1.037 153 D HN 0.568 nan 8.370 nan 0.000 0.423 154 T N 0.607 115.183 114.554 0.037 0.000 2.876 154 T HA 0.648 4.998 4.350 0.000 0.000 0.289 154 T C 0.540 175.277 174.700 0.061 0.000 1.014 154 T CA -0.665 61.479 62.100 0.073 0.000 0.986 154 T CB 1.511 70.455 68.868 0.127 0.000 1.021 154 T HN 0.122 nan 8.240 nan 0.000 0.458 155 I N 3.829 124.424 120.570 0.043 0.000 2.354 155 I HA 0.536 4.706 4.170 0.000 0.000 0.292 155 I C -0.722 175.434 176.117 0.065 0.000 0.989 155 I CA -0.878 60.406 61.300 -0.027 0.000 1.188 155 I CB 0.752 38.725 38.000 -0.044 0.000 1.342 155 I HN 0.728 nan 8.210 nan 0.000 0.457 156 Y N 4.017 124.296 120.300 -0.035 0.000 2.644 156 Y HA 0.830 5.380 4.550 0.000 0.000 0.338 156 Y C -0.686 175.207 175.900 -0.012 0.000 1.119 156 Y CA -1.188 56.905 58.100 -0.012 0.000 1.060 156 Y CB 1.305 39.767 38.460 0.004 0.000 1.294 156 Y HN 0.503 nan 8.280 nan 0.000 0.472 157 S N 1.020 116.840 115.700 0.201 0.000 2.618 157 S HA 1.000 5.470 4.470 0.000 0.000 0.277 157 S C -1.256 173.482 174.600 0.230 0.000 1.138 157 S CA -0.285 57.977 58.200 0.102 0.000 0.844 157 S CB 1.727 64.944 63.200 0.027 0.000 1.127 157 S HN 1.802 nan 8.310 nan 0.000 0.474 158 A N 0.329 123.275 122.820 0.210 0.000 2.587 158 A HA 0.942 5.262 4.320 0.000 0.000 0.293 158 A C -0.531 177.053 177.584 -0.000 0.000 1.087 158 A CA -0.551 51.558 52.037 0.121 0.000 0.692 158 A CB 1.119 20.249 19.000 0.216 0.000 1.291 158 A HN 1.905 nan 8.150 nan 0.000 0.407 159 A N 0.419 123.083 122.820 -0.261 0.000 2.312 159 A HA 0.876 5.196 4.320 0.000 0.000 0.326 159 A C -1.046 176.249 177.584 -0.483 0.000 1.172 159 A CA -0.201 51.727 52.037 -0.181 0.000 0.821 159 A CB 0.104 19.030 19.000 -0.123 0.000 1.166 159 A HN 0.856 nan 8.150 nan 0.000 0.493 160 F N -0.108 119.946 119.950 0.173 0.000 2.613 160 F HA 0.353 4.880 4.527 0.000 0.000 0.310 160 F C 0.623 176.578 175.800 0.258 0.000 1.085 160 F CA -0.665 57.449 58.000 0.190 0.000 0.945 160 F CB 2.239 41.350 39.000 0.186 0.000 1.298 160 F HN 0.640 nan 8.300 nan 0.000 0.455 161 D N 0.278 120.898 120.400 0.367 0.000 2.271 161 D HA -0.007 4.633 4.640 0.000 0.000 0.206 161 D C -0.530 175.824 176.300 0.091 0.000 0.967 161 D CA 1.450 55.554 54.000 0.173 0.000 0.867 161 D CB 0.414 41.252 40.800 0.063 0.000 0.960 161 D HN 0.295 nan 8.370 nan 0.000 0.509 162 Y N -0.536 120.011 120.300 0.410 0.000 2.553 162 Y HA 0.432 4.982 4.550 0.000 0.000 0.347 162 Y C -0.382 175.474 175.900 -0.075 0.000 1.019 162 Y CA -1.036 57.232 58.100 0.280 0.000 1.032 162 Y CB 2.325 40.943 38.460 0.265 0.000 1.284 162 Y HN -0.420 nan 8.280 nan 0.000 0.466 163 V N 2.849 122.621 119.914 -0.238 0.000 2.638 163 V HA 0.521 4.641 4.120 0.000 0.000 0.306 163 V C -1.091 174.642 176.094 -0.602 0.000 1.052 163 V CA -0.890 61.056 62.300 -0.589 0.000 0.885 163 V CB 1.956 33.187 31.823 -0.986 0.000 0.999 163 V HN 0.525 nan 8.190 nan 0.000 0.424 164 V N 3.688 123.315 119.914 -0.478 0.000 2.357 164 V HA 0.320 4.440 4.120 0.000 0.000 0.284 164 V C 0.024 175.840 176.094 -0.464 0.000 1.018 164 V CA -0.518 61.542 62.300 -0.400 0.000 0.841 164 V CB 1.532 33.205 31.823 -0.251 0.000 0.991 164 V HN 1.011 nan 8.190 nan 0.000 0.437 165 C N 6.349 125.307 119.300 -0.569 0.000 2.325 165 C HA 0.536 4.996 4.460 0.000 0.000 0.347 165 C C 0.782 175.741 174.990 -0.051 0.000 1.263 165 C CA -0.270 58.549 59.018 -0.331 0.000 1.806 165 C CB -1.104 26.359 27.740 -0.461 0.000 2.405 165 C HN 0.993 nan 8.230 nan 0.000 0.537 166 C N 4.892 124.194 119.300 0.003 0.000 3.114 166 C HA 0.245 4.705 4.460 0.000 0.000 0.215 166 C C 1.508 176.542 174.990 0.074 0.000 1.759 166 C CA -0.297 58.742 59.018 0.036 0.000 1.455 166 C CB -1.722 25.995 27.740 -0.039 0.000 2.528 166 C HN 0.975 nan 8.230 nan 0.000 0.511 167 T N -2.148 112.530 114.554 0.206 0.000 3.105 167 T HA 0.483 4.833 4.350 0.000 0.000 0.253 167 T C 1.008 175.835 174.700 0.213 0.000 1.047 167 T CA 0.695 62.912 62.100 0.195 0.000 0.944 167 T CB 0.289 69.355 68.868 0.330 0.000 1.016 167 T HN 1.210 nan 8.240 nan 0.000 0.544 168 G N 2.362 111.266 108.800 0.173 0.000 2.829 168 G HA2 -0.103 3.857 3.960 0.000 0.000 0.628 168 G HA3 -0.103 3.857 3.960 0.000 0.000 0.628 168 G C -0.183 174.670 174.900 -0.077 0.000 1.412 168 G CA -0.010 45.112 45.100 0.035 0.000 0.864 168 G HN 1.181 nan 8.290 nan 0.000 0.544 169 H N -3.218 115.568 119.070 -0.472 0.000 2.904 169 H HA 0.582 5.138 4.556 0.000 0.000 0.242 169 H C 0.062 174.946 175.328 -0.741 0.000 1.193 169 H CA -0.446 55.163 56.048 -0.733 0.000 0.946 169 H CB 0.062 29.055 29.762 -1.282 0.000 2.135 169 H HN 0.409 nan 8.280 nan 0.000 0.652 170 F N 0.552 120.175 119.950 -0.544 0.000 2.881 170 F HA 0.461 4.988 4.527 0.000 0.000 0.343 170 F C 0.801 175.895 175.800 -1.177 0.000 1.233 170 F CA -0.418 57.012 58.000 -0.951 0.000 1.262 170 F CB 1.130 39.655 39.000 -0.792 0.000 0.980 170 F HN 0.217 nan 8.300 nan 0.000 0.506 171 S N -1.585 113.821 115.700 -0.489 0.000 2.670 171 S HA 0.076 4.546 4.470 0.000 0.000 0.241 171 S C 0.793 175.262 174.600 -0.219 0.000 1.077 171 S CA 0.178 58.157 58.200 -0.368 0.000 0.899 171 S CB 0.540 63.471 63.200 -0.448 0.000 0.835 171 S HN 0.117 nan 8.310 nan 0.000 0.481 172 T N 5.225 119.761 114.554 -0.030 0.000 2.738 172 T HA 0.391 4.741 4.350 0.000 0.000 0.298 172 T C -2.855 171.848 174.700 0.004 0.000 0.962 172 T CA -1.382 60.668 62.100 -0.083 0.000 0.972 172 T CB 1.195 70.008 68.868 -0.091 0.000 0.928 172 T HN 0.035 nan 8.240 nan 0.000 0.474 173 P HA 0.115 nan 4.420 nan 0.000 0.275 173 P C -0.980 176.105 177.300 -0.358 0.000 1.227 173 P CA -0.562 62.146 63.100 -0.653 0.000 0.781 173 P CB 0.290 31.295 31.700 -1.158 0.000 0.906 174 Y N 4.002 124.076 120.300 -0.375 0.000 2.404 174 Y HA 0.365 4.915 4.550 0.000 0.000 0.344 174 Y C -0.596 175.257 175.900 -0.078 0.000 0.995 174 Y CA -0.484 57.528 58.100 -0.146 0.000 1.201 174 Y CB 0.449 38.896 38.460 -0.021 0.000 1.151 174 Y HN 0.060 nan 8.280 nan 0.000 0.517 175 V N 9.287 128.868 119.914 -0.556 0.000 2.383 175 V HA 0.281 4.401 4.120 0.000 0.000 0.264 175 V C -2.111 173.738 176.094 -0.409 0.000 1.001 175 V CA -1.500 60.602 62.300 -0.329 0.000 0.828 175 V CB 0.424 32.165 31.823 -0.137 0.000 1.069 175 V HN 0.736 nan 8.190 nan 0.000 0.451 176 P HA 0.255 nan 4.420 nan 0.000 0.272 176 P C -0.351 176.828 177.300 -0.202 0.000 1.223 176 P CA -0.107 62.740 63.100 -0.423 0.000 0.784 176 P CB 1.566 33.034 31.700 -0.386 0.000 0.923 177 E N 0.808 120.827 120.200 -0.303 0.000 2.277 177 E HA 0.416 4.766 4.350 0.000 0.000 0.274 177 E C -1.206 174.944 176.600 -0.749 0.000 1.022 177 E CA -0.504 55.724 56.400 -0.288 0.000 0.853 177 E CB 0.464 30.050 29.700 -0.190 0.000 1.086 177 E HN 0.264 nan 8.360 nan 0.000 0.397 178 F N 1.433 120.807 119.950 -0.960 0.000 2.551 178 F HA 0.199 4.726 4.527 0.000 0.000 0.316 178 F C 0.339 175.646 175.800 -0.821 0.000 1.089 178 F CA -0.848 56.574 58.000 -0.963 0.000 0.915 178 F CB 1.693 39.978 39.000 -1.191 0.000 1.186 178 F HN 0.388 nan 8.300 nan 0.000 0.456 179 E N 1.276 121.316 120.200 -0.267 0.000 2.480 179 E HA 0.276 4.626 4.350 0.000 0.000 0.258 179 E C 0.944 177.480 176.600 -0.106 0.000 0.984 179 E CA 1.307 57.609 56.400 -0.163 0.000 0.930 179 E CB 0.381 30.017 29.700 -0.107 0.000 0.936 179 E HN 0.938 nan 8.360 nan 0.000 0.466 180 G N 4.772 113.561 108.800 -0.018 0.000 2.213 180 G HA2 -0.279 3.681 3.960 0.000 0.000 0.226 180 G HA3 -0.279 3.681 3.960 0.000 0.000 0.226 180 G C 0.627 175.686 174.900 0.265 0.000 0.992 180 G CA 0.127 45.286 45.100 0.100 0.000 0.632 180 G HN 0.564 nan 8.290 nan 0.000 0.511 181 F N 2.433 122.425 119.950 0.070 0.000 2.192 181 F HA -0.062 4.465 4.527 0.000 0.000 0.301 181 F C 2.506 178.372 175.800 0.110 0.000 1.079 181 F CA 1.880 59.928 58.000 0.080 0.000 1.303 181 F CB -0.548 38.484 39.000 0.053 0.000 1.024 181 F HN 0.493 nan 8.300 nan 0.000 0.494 182 E N -0.103 120.257 120.200 0.266 0.000 2.478 182 E HA -0.126 4.224 4.350 0.000 0.000 0.198 182 E C 1.407 178.094 176.600 0.145 0.000 1.046 182 E CA 0.837 57.337 56.400 0.167 0.000 0.870 182 E CB -0.586 29.179 29.700 0.108 0.000 0.818 182 E HN 0.300 nan 8.360 nan 0.000 0.527 183 K N -0.810 119.699 120.400 0.182 0.000 2.435 183 K HA 0.199 4.519 4.320 0.000 0.000 0.199 183 K C -0.068 176.630 176.600 0.163 0.000 1.153 183 K CA -0.482 55.889 56.287 0.140 0.000 0.974 183 K CB 0.263 32.833 32.500 0.118 0.000 0.997 183 K HN 0.051 nan 8.250 nan 0.000 0.547 184 F N 1.079 121.079 119.950 0.084 0.000 2.629 184 F HA 0.023 4.550 4.527 0.000 0.000 0.369 184 F C 1.281 177.097 175.800 0.026 0.000 1.125 184 F CA 0.518 58.554 58.000 0.060 0.000 1.330 184 F CB 0.964 40.002 39.000 0.062 0.000 1.071 184 F HN 0.081 nan 8.300 nan 0.000 0.595 185 G N 3.764 112.068 108.800 -0.826 0.000 2.921 185 G HA2 0.296 4.256 3.960 0.000 0.000 0.213 185 G HA3 0.296 4.256 3.960 0.000 0.000 0.213 185 G C 0.601 175.183 174.900 -0.530 0.000 1.143 185 G CA 0.338 45.133 45.100 -0.508 0.000 0.764 185 G HN 1.019 nan 8.290 nan 0.000 0.542 186 G N -0.247 107.959 108.800 -0.990 0.000 2.532 186 G HA2 0.467 4.427 3.960 0.000 0.000 0.291 186 G HA3 0.467 4.427 3.960 0.000 0.000 0.291 186 G C -0.317 174.675 174.900 0.154 0.000 1.349 186 G CA -0.961 43.991 45.100 -0.247 0.000 1.038 186 G HN 0.353 nan 8.290 nan 0.000 0.518 187 R N -0.818 119.817 120.500 0.225 0.000 2.390 187 R HA 0.431 4.771 4.340 0.000 0.000 0.291 187 R C -0.481 175.911 176.300 0.154 0.000 1.070 187 R CA -0.247 55.963 56.100 0.183 0.000 1.014 187 R CB 0.284 30.698 30.300 0.189 0.000 1.007 187 R HN 0.326 nan 8.270 nan 0.000 0.466 188 I N 6.779 127.369 120.570 0.035 0.000 2.441 188 I HA 0.390 4.560 4.170 0.000 0.000 0.295 188 I C -0.584 175.499 176.117 -0.057 0.000 0.994 188 I CA -1.025 60.190 61.300 -0.142 0.000 1.144 188 I CB 1.574 39.341 38.000 -0.389 0.000 1.314 188 I HN 0.591 nan 8.210 nan 0.000 0.445 189 L N 2.612 123.803 121.223 -0.054 0.000 2.540 189 L HA 0.605 4.945 4.340 0.000 0.000 0.256 189 L C -0.903 175.994 176.870 0.045 0.000 1.001 189 L CA -0.882 53.985 54.840 0.045 0.000 0.843 189 L CB 2.085 44.219 42.059 0.125 0.000 1.436 189 L HN 0.515 nan 8.230 nan 0.000 0.410 190 H N 1.182 120.269 119.070 0.028 0.000 2.505 190 H HA 0.431 4.987 4.556 0.000 0.000 0.351 190 H C 0.905 176.286 175.328 0.088 0.000 1.151 190 H CA 0.450 56.513 56.048 0.025 0.000 1.339 190 H CB 2.374 32.147 29.762 0.019 0.000 1.483 190 H HN 0.985 nan 8.280 nan 0.000 0.558 191 A N 3.436 125.999 122.820 -0.429 0.000 1.929 191 A HA -0.357 3.963 4.320 0.000 0.000 0.221 191 A C 2.115 179.897 177.584 0.330 0.000 1.211 191 A CA 2.452 54.433 52.037 -0.093 0.000 0.657 191 A CB -1.393 17.488 19.000 -0.200 0.000 0.827 191 A HN 0.982 nan 8.150 nan 0.000 0.462 192 H N 0.122 119.508 119.070 0.526 0.000 2.437 192 H HA -0.157 4.399 4.556 0.000 0.000 0.296 192 H C 0.782 176.296 175.328 0.310 0.000 1.121 192 H CA 2.116 58.460 56.048 0.494 0.000 1.255 192 H CB -0.040 30.025 29.762 0.505 0.000 1.366 192 H HN 0.531 nan 8.280 nan 0.000 0.512 193 D N -0.754 119.793 120.400 0.244 0.000 2.349 193 D HA -0.049 4.591 4.640 0.000 0.000 0.214 193 D C -0.145 176.269 176.300 0.190 0.000 1.063 193 D CA -0.173 53.903 54.000 0.127 0.000 0.847 193 D CB -0.374 40.525 40.800 0.165 0.000 0.933 193 D HN 0.260 nan 8.370 nan 0.000 0.513 194 F N 2.755 122.771 119.950 0.110 0.000 2.557 194 F HA 0.006 4.534 4.527 0.000 0.000 0.384 194 F C 1.200 177.108 175.800 0.180 0.000 1.057 194 F CA 0.138 58.218 58.000 0.133 0.000 1.169 194 F CB 0.534 39.558 39.000 0.040 0.000 1.070 194 F HN -0.315 nan 8.300 nan 0.000 0.554 195 R N 2.466 122.737 120.500 -0.382 0.000 2.006 195 R HA 0.134 4.474 4.340 0.000 0.000 0.181 195 R C -0.418 175.581 176.300 -0.501 0.000 1.617 195 R CA 0.285 56.229 56.100 -0.260 0.000 1.276 195 R CB -0.585 29.688 30.300 -0.045 0.000 1.107 195 R HN 0.509 nan 8.270 nan 0.000 0.474 196 D N 0.686 120.811 120.400 -0.458 0.000 2.349 196 D HA 0.323 4.963 4.640 0.000 0.000 0.232 196 D C 0.585 176.712 176.300 -0.288 0.000 1.071 196 D CA -0.125 53.647 54.000 -0.381 0.000 0.832 196 D CB 1.925 42.602 40.800 -0.205 0.000 1.086 196 D HN 0.204 nan 8.370 nan 0.000 0.504 197 A N 4.510 127.270 122.820 -0.101 0.000 1.986 197 A HA -0.176 4.144 4.320 0.000 0.000 0.220 197 A C 2.257 179.982 177.584 0.234 0.000 1.171 197 A CA 1.021 53.236 52.037 0.296 0.000 0.640 197 A CB -0.519 18.734 19.000 0.421 0.000 0.811 197 A HN 0.763 nan 8.150 nan 0.000 0.451 198 L N -0.549 120.745 121.223 0.118 0.000 2.351 198 L HA -0.220 4.120 4.340 0.000 0.000 0.220 198 L C 2.482 179.328 176.870 -0.040 0.000 1.127 198 L CA 1.542 56.428 54.840 0.077 0.000 0.786 198 L CB -0.494 41.607 42.059 0.070 0.000 0.914 198 L HN 0.610 nan 8.230 nan 0.000 0.443 199 E N 0.314 120.393 120.200 -0.201 0.000 2.268 199 E HA -0.176 4.174 4.350 0.000 0.000 0.195 199 E C 1.044 177.289 176.600 -0.592 0.000 0.995 199 E CA 0.912 57.025 56.400 -0.477 0.000 0.836 199 E CB 0.193 29.446 29.700 -0.745 0.000 0.763 199 E HN 0.497 nan 8.360 nan 0.000 0.491 200 F N 0.802 120.797 119.950 0.075 0.000 2.654 200 F HA 0.242 4.769 4.527 0.000 0.000 0.303 200 F C 0.597 176.434 175.800 0.061 0.000 1.099 200 F CA -0.396 57.648 58.000 0.073 0.000 1.270 200 F CB 0.250 39.310 39.000 0.100 0.000 1.024 200 F HN -0.246 nan 8.300 nan 0.000 0.548 201 K N 1.847 122.339 120.400 0.154 0.000 2.451 201 K HA -0.062 4.258 4.320 0.000 0.000 0.280 201 K C -0.069 176.582 176.600 0.084 0.000 1.020 201 K CA 0.646 57.000 56.287 0.111 0.000 1.008 201 K CB 0.165 32.710 32.500 0.075 0.000 0.917 201 K HN 0.267 nan 8.250 nan 0.000 0.478 202 D N 1.904 122.349 120.400 0.076 0.000 2.981 202 D HA -0.147 4.493 4.640 0.000 0.000 0.223 202 D C -0.916 175.424 176.300 0.067 0.000 1.151 202 D CA 1.140 55.174 54.000 0.057 0.000 0.827 202 D CB -0.665 40.158 40.800 0.038 0.000 1.101 202 D HN 0.612 nan 8.370 nan 0.000 0.426 203 K N -0.615 119.841 120.400 0.094 0.000 2.443 203 K HA 0.527 4.847 4.320 0.000 0.000 0.251 203 K C -0.386 176.254 176.600 0.066 0.000 0.972 203 K CA -0.612 55.736 56.287 0.101 0.000 0.833 203 K CB 1.864 34.470 32.500 0.176 0.000 1.317 203 K HN -0.214 nan 8.250 nan 0.000 0.441 204 T N 1.443 116.025 114.554 0.046 0.000 2.744 204 T HA 0.317 4.667 4.350 0.000 0.000 0.291 204 T C -0.610 174.072 174.700 -0.030 0.000 0.957 204 T CA -0.552 61.547 62.100 -0.002 0.000 1.002 204 T CB 0.733 69.605 68.868 0.006 0.000 0.919 204 T HN 0.135 nan 8.240 nan 0.000 0.468 205 V N 4.962 124.799 119.914 -0.128 0.000 2.444 205 V HA 0.395 4.515 4.120 0.000 0.000 0.294 205 V C -0.362 175.570 176.094 -0.271 0.000 1.022 205 V CA -0.962 61.198 62.300 -0.233 0.000 0.850 205 V CB 1.583 33.180 31.823 -0.377 0.000 0.992 205 V HN 0.682 nan 8.190 nan 0.000 0.426 206 L N 7.058 128.144 121.223 -0.228 0.000 2.290 206 L HA 0.572 4.912 4.340 0.000 0.000 0.284 206 L C -0.637 176.064 176.870 -0.280 0.000 1.078 206 L CA 0.259 54.971 54.840 -0.213 0.000 0.815 206 L CB 0.886 42.857 42.059 -0.147 0.000 1.162 206 L HN 0.557 nan 8.230 nan 0.000 0.435 207 L N 6.470 127.522 121.223 -0.285 0.000 2.295 207 L HA 0.445 4.785 4.340 0.000 0.000 0.281 207 L C -0.568 176.195 176.870 -0.179 0.000 1.018 207 L CA -0.751 53.920 54.840 -0.282 0.000 0.841 207 L CB 1.528 43.381 42.059 -0.343 0.000 1.218 207 L HN 0.295 nan 8.230 nan 0.000 0.424 208 V N 3.088 122.906 119.914 -0.161 0.000 2.455 208 V HA 0.791 4.912 4.120 0.000 0.000 0.273 208 V C 0.827 176.903 176.094 -0.029 0.000 1.045 208 V CA 0.125 62.365 62.300 -0.099 0.000 0.976 208 V CB 0.315 32.065 31.823 -0.122 0.000 0.993 208 V HN 0.990 nan 8.190 nan 0.000 0.475 209 G N 4.003 112.822 108.800 0.031 0.000 2.406 209 G HA2 0.214 4.174 3.960 0.000 0.000 0.680 209 G HA3 0.214 4.174 3.960 0.000 0.000 0.680 209 G C -0.270 174.689 174.900 0.099 0.000 1.338 209 G CA -0.208 44.939 45.100 0.078 0.000 0.941 209 G HN 1.514 nan 8.290 nan 0.000 0.633 210 S N -1.285 114.488 115.700 0.121 0.000 3.025 210 S HA 0.706 5.176 4.470 0.000 0.000 0.251 210 S C 0.302 174.954 174.600 0.086 0.000 0.954 210 S CA 0.941 59.217 58.200 0.127 0.000 1.092 210 S CB 0.579 63.872 63.200 0.155 0.000 1.079 210 S HN 1.677 nan 8.310 nan 0.000 0.543 211 S N -0.445 115.302 115.700 0.079 0.000 2.788 211 S HA 0.611 5.081 4.470 0.000 0.000 0.291 211 S C 0.594 175.225 174.600 0.052 0.000 1.061 211 S CA -0.529 57.682 58.200 0.019 0.000 0.923 211 S CB 0.050 63.306 63.200 0.093 0.000 1.339 211 S HN 0.323 nan 8.310 nan 0.000 0.591 212 Y N 1.080 121.429 120.300 0.083 0.000 2.256 212 Y HA -0.081 4.469 4.550 0.000 0.000 0.288 212 Y C 2.963 178.932 175.900 0.114 0.000 1.155 212 Y CA 1.533 59.690 58.100 0.095 0.000 1.203 212 Y CB -0.536 37.958 38.460 0.056 0.000 0.980 212 Y HN 0.345 nan 8.280 nan 0.000 0.530 213 S N -0.374 115.470 115.700 0.240 0.000 2.368 213 S HA -0.181 4.289 4.470 0.000 0.000 0.224 213 S C 2.342 176.976 174.600 0.057 0.000 1.029 213 S CA 0.900 59.193 58.200 0.155 0.000 0.988 213 S CB -0.558 62.703 63.200 0.102 0.000 0.838 213 S HN 0.526 nan 8.310 nan 0.000 0.462 214 A N 1.649 124.501 122.820 0.054 0.000 1.858 214 A HA -0.163 4.157 4.320 0.000 0.000 0.216 214 A C 1.905 179.561 177.584 0.120 0.000 1.190 214 A CA 1.660 53.707 52.037 0.017 0.000 0.617 214 A CB -0.794 18.233 19.000 0.046 0.000 0.827 214 A HN 0.556 nan 8.150 nan 0.000 0.443 215 E N -0.638 119.699 120.200 0.230 0.000 2.068 215 E HA -0.296 4.054 4.350 0.000 0.000 0.207 215 E C 1.786 178.596 176.600 0.350 0.000 1.032 215 E CA 1.773 58.389 56.400 0.360 0.000 0.839 215 E CB -0.270 29.599 29.700 0.282 0.000 0.758 215 E HN 0.689 nan 8.360 nan 0.000 0.457 216 D N -0.268 120.298 120.400 0.276 0.000 2.162 216 D HA -0.020 4.620 4.640 0.000 0.000 0.203 216 D C 1.814 178.197 176.300 0.139 0.000 0.967 216 D CA 0.537 54.712 54.000 0.292 0.000 0.840 216 D CB 0.132 41.170 40.800 0.395 0.000 0.972 216 D HN 0.080 nan 8.370 nan 0.000 0.482 217 I N -0.142 120.364 120.570 -0.106 0.000 2.439 217 I HA -0.029 4.141 4.170 0.000 0.000 0.251 217 I C 2.385 178.267 176.117 -0.393 0.000 1.139 217 I CA 0.845 61.828 61.300 -0.528 0.000 1.438 217 I CB -0.331 37.123 38.000 -0.910 0.000 1.085 217 I HN 0.075 nan 8.210 nan 0.000 0.427 218 G N 0.408 109.044 108.800 -0.274 0.000 2.480 218 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 218 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 218 G C 1.732 176.630 174.900 -0.003 0.000 1.200 218 G CA 1.061 45.865 45.100 -0.494 0.000 0.782 218 G HN 0.361 nan 8.290 nan 0.000 0.554 219 S N 0.585 116.556 115.700 0.453 0.000 2.380 219 S HA -0.193 4.277 4.470 0.000 0.000 0.229 219 S C 2.444 177.420 174.600 0.627 0.000 1.043 219 S CA 1.636 60.237 58.200 0.669 0.000 1.038 219 S CB -0.255 63.285 63.200 0.567 0.000 0.872 219 S HN 0.425 nan 8.310 nan 0.000 0.456 220 Q N 0.196 120.266 119.800 0.449 0.000 2.083 220 Q HA 0.016 4.356 4.340 0.000 0.000 0.198 220 Q C 2.577 178.843 176.000 0.443 0.000 0.969 220 Q CA 0.916 57.023 55.803 0.507 0.000 0.838 220 Q CB -1.064 27.966 28.738 0.485 0.000 0.900 220 Q HN 0.568 nan 8.270 nan 0.000 0.436 221 C N 0.591 120.050 119.300 0.264 0.000 2.432 221 C HA -0.167 4.293 4.460 0.000 0.000 0.277 221 C C 2.578 177.704 174.990 0.226 0.000 1.249 221 C CA 0.641 59.791 59.018 0.220 0.000 1.725 221 C CB -1.210 26.524 27.740 -0.010 0.000 2.028 221 C HN 0.528 nan 8.230 nan 0.000 0.477 222 Y N 2.375 122.735 120.300 0.101 0.000 2.014 222 Y HA -0.274 4.276 4.550 0.000 0.000 0.270 222 Y C 2.554 178.526 175.900 0.120 0.000 1.145 222 Y CA 2.367 60.551 58.100 0.140 0.000 1.106 222 Y CB -0.897 37.730 38.460 0.279 0.000 0.968 222 Y HN 0.252 nan 8.280 nan 0.000 0.484 223 K N -1.156 119.194 120.400 -0.084 0.000 2.189 223 K HA -0.268 4.052 4.320 0.000 0.000 0.207 223 K C 0.946 177.228 176.600 -0.529 0.000 1.046 223 K CA 2.133 58.154 56.287 -0.443 0.000 0.928 223 K CB -0.521 31.736 32.500 -0.405 0.000 0.720 223 K HN 0.532 nan 8.250 nan 0.000 0.458 224 Y N -0.623 119.581 120.300 -0.160 0.000 2.607 224 Y HA 0.271 4.821 4.550 0.000 0.000 0.266 224 Y C 0.657 176.514 175.900 -0.072 0.000 1.178 224 Y CA 0.126 58.142 58.100 -0.140 0.000 1.226 224 Y CB 1.336 39.738 38.460 -0.096 0.000 1.144 224 Y HN 0.240 nan 8.280 nan 0.000 0.528 225 G N 0.592 109.385 108.800 -0.012 0.000 2.325 225 G HA2 -0.033 3.927 3.960 0.000 0.000 0.248 225 G HA3 -0.033 3.927 3.960 0.000 0.000 0.248 225 G C 0.014 174.953 174.900 0.066 0.000 1.108 225 G CA -0.201 44.896 45.100 -0.006 0.000 0.881 225 G HN 0.583 nan 8.290 nan 0.000 0.494 226 A N -0.052 122.829 122.820 0.101 0.000 2.371 226 A HA 0.730 5.050 4.320 0.000 0.000 0.257 226 A C 1.441 179.074 177.584 0.082 0.000 1.089 226 A CA 0.881 52.982 52.037 0.106 0.000 0.794 226 A CB 0.603 19.660 19.000 0.094 0.000 1.029 226 A HN 0.855 nan 8.150 nan 0.000 0.488 227 K N 0.834 121.274 120.400 0.066 0.000 2.032 227 K HA -0.120 4.200 4.320 0.000 0.000 0.209 227 K C 0.599 177.230 176.600 0.052 0.000 1.048 227 K CA 1.926 58.246 56.287 0.055 0.000 0.927 227 K CB -0.045 32.480 32.500 0.043 0.000 0.712 227 K HN 0.643 nan 8.250 nan 0.000 0.441 228 K N -0.422 119.990 120.400 0.019 0.000 2.568 228 K HA 0.315 4.635 4.320 0.000 0.000 0.273 228 K C -1.931 174.594 176.600 -0.125 0.000 0.951 228 K CA -0.698 55.579 56.287 -0.017 0.000 0.854 228 K CB 1.295 33.788 32.500 -0.011 0.000 1.424 228 K HN 0.058 nan 8.250 nan 0.000 0.427 229 L N 4.240 125.333 121.223 -0.218 0.000 2.409 229 L HA 0.557 4.897 4.340 0.000 0.000 0.272 229 L C -0.881 175.714 176.870 -0.458 0.000 0.980 229 L CA -0.855 53.687 54.840 -0.496 0.000 0.826 229 L CB 1.840 43.286 42.059 -1.022 0.000 1.268 229 L HN 0.493 nan 8.230 nan 0.000 0.407 230 I N 2.312 122.651 120.570 -0.384 0.000 2.406 230 I HA 0.418 4.588 4.170 0.000 0.000 0.290 230 I C -0.026 175.912 176.117 -0.298 0.000 0.999 230 I CA -0.203 60.931 61.300 -0.278 0.000 1.124 230 I CB 2.090 39.978 38.000 -0.186 0.000 1.289 230 I HN 0.586 nan 8.210 nan 0.000 0.441 231 S N 5.527 121.104 115.700 -0.205 0.000 2.502 231 S HA 0.763 5.233 4.470 0.000 0.000 0.304 231 S C -0.429 174.154 174.600 -0.028 0.000 1.097 231 S CA -0.737 57.393 58.200 -0.117 0.000 1.045 231 S CB 1.347 64.526 63.200 -0.036 0.000 1.019 231 S HN 0.795 nan 8.310 nan 0.000 0.481 232 C N 2.455 121.748 119.300 -0.012 0.000 2.529 232 C HA 0.970 5.430 4.460 0.000 0.000 0.329 232 C C -0.745 174.279 174.990 0.057 0.000 1.194 232 C CA -1.215 57.793 59.018 -0.016 0.000 1.779 232 C CB -0.484 27.260 27.740 0.006 0.000 2.322 232 C HN 0.980 nan 8.230 nan 0.000 0.500 233 Y N -0.290 120.036 120.300 0.043 0.000 2.485 233 Y HA 0.723 5.273 4.550 0.000 0.000 0.345 233 Y C 1.063 177.009 175.900 0.075 0.000 0.998 233 Y CA -1.275 56.859 58.100 0.056 0.000 1.059 233 Y CB 0.934 39.421 38.460 0.046 0.000 1.234 233 Y HN 0.842 nan 8.280 nan 0.000 0.461 234 R N 0.568 121.196 120.500 0.213 0.000 2.055 234 R HA -0.016 4.324 4.340 0.000 0.000 0.226 234 R C 0.702 177.141 176.300 0.231 0.000 1.135 234 R CA 2.292 58.490 56.100 0.164 0.000 0.959 234 R CB -0.139 30.259 30.300 0.163 0.000 0.854 234 R HN 1.026 nan 8.270 nan 0.000 0.431 235 T N -0.829 113.901 114.554 0.293 0.000 3.234 235 T HA 0.412 4.762 4.350 0.000 0.000 0.235 235 T C 0.211 175.058 174.700 0.244 0.000 0.971 235 T CA 0.273 62.506 62.100 0.222 0.000 1.292 235 T CB 0.154 69.094 68.868 0.120 0.000 0.994 235 T HN 0.271 nan 8.240 nan 0.000 0.412 236 A N 2.474 125.345 122.820 0.084 0.000 2.374 236 A HA 0.752 5.072 4.320 0.000 0.000 0.317 236 A C -2.844 174.380 177.584 -0.601 0.000 1.094 236 A CA -2.039 49.871 52.037 -0.211 0.000 0.765 236 A CB 0.893 19.810 19.000 -0.138 0.000 1.268 236 A HN 0.175 nan 8.150 nan 0.000 0.438 237 P HA 0.148 nan 4.420 nan 0.000 0.271 237 P C 0.888 177.972 177.300 -0.359 0.000 1.218 237 P CA -0.151 62.417 63.100 -0.888 0.000 0.780 237 P CB 0.583 31.853 31.700 -0.717 0.000 0.901 238 M N 1.455 120.972 119.600 -0.138 0.000 2.082 238 M HA -0.151 4.329 4.480 0.000 0.000 0.258 238 M C 1.524 177.591 176.300 -0.389 0.000 1.069 238 M CA 2.531 57.777 55.300 -0.089 0.000 1.102 238 M CB -1.084 31.687 32.600 0.285 0.000 1.336 238 M HN 0.782 nan 8.290 nan 0.000 0.404 239 G N -1.215 107.411 108.800 -0.290 0.000 2.141 239 G HA2 -0.235 3.725 3.960 0.000 0.000 0.231 239 G HA3 -0.235 3.725 3.960 0.000 0.000 0.231 239 G C -0.305 174.235 174.900 -0.600 0.000 0.984 239 G CA -0.324 44.522 45.100 -0.424 0.000 0.660 239 G HN 0.381 nan 8.290 nan 0.000 0.525 240 Y N -0.227 119.723 120.300 -0.584 0.000 2.326 240 Y HA 0.607 5.157 4.550 0.000 0.000 0.324 240 Y C 0.811 176.066 175.900 -1.076 0.000 1.291 240 Y CA -0.876 56.672 58.100 -0.920 0.000 1.348 240 Y CB 0.781 38.419 38.460 -1.370 0.000 1.294 240 Y HN 0.059 nan 8.280 nan 0.000 0.525 241 K N 1.900 121.932 120.400 -0.614 0.000 2.292 241 K HA 0.187 4.507 4.320 0.000 0.000 0.290 241 K C -1.730 174.518 176.600 -0.588 0.000 1.083 241 K CA -0.200 55.804 56.287 -0.472 0.000 0.918 241 K CB -0.192 32.155 32.500 -0.255 0.000 1.089 241 K HN 0.492 nan 8.250 nan 0.000 0.473 242 W N 5.104 126.221 121.300 -0.305 0.000 2.283 242 W HA 0.325 4.985 4.660 0.000 0.000 0.341 242 W C -1.506 174.837 176.519 -0.294 0.000 1.206 242 W CA -2.199 54.857 57.345 -0.481 0.000 1.294 242 W CB 0.083 29.048 29.460 -0.824 0.000 1.154 242 W HN 0.527 nan 8.180 nan 0.000 0.613 243 P HA -0.181 nan 4.420 nan 0.000 0.271 243 P C 0.904 178.240 177.300 0.060 0.000 1.228 243 P CA 0.189 63.246 63.100 -0.071 0.000 0.797 243 P CB 0.559 32.002 31.700 -0.428 0.000 0.914 244 E N 1.773 122.020 120.200 0.078 0.000 2.150 244 E HA -0.203 4.147 4.350 0.000 0.000 0.193 244 E C 0.576 177.246 176.600 0.117 0.000 0.985 244 E CA 1.101 57.556 56.400 0.092 0.000 0.814 244 E CB -0.279 29.471 29.700 0.082 0.000 0.752 244 E HN 0.432 nan 8.360 nan 0.000 0.466 245 N N 0.000 118.789 118.700 0.148 0.000 2.389 245 N HA -0.062 4.678 4.740 0.000 0.000 0.237 245 N C -0.783 174.833 175.510 0.176 0.000 1.148 245 N CA -0.129 53.008 53.050 0.144 0.000 0.854 245 N CB -0.426 38.150 38.487 0.150 0.000 1.115 245 N HN 0.117 nan 8.380 nan 0.000 0.492 246 W N 2.648 123.919 121.300 -0.047 0.000 2.830 246 W HA 0.379 5.039 4.660 0.000 0.000 0.335 246 W C -1.663 174.795 176.519 -0.101 0.000 1.043 246 W CA -1.206 56.066 57.345 -0.122 0.000 1.239 246 W CB 1.092 30.439 29.460 -0.188 0.000 1.378 246 W HN 0.108 nan 8.180 nan 0.000 0.456 247 D N 3.075 123.642 120.400 0.278 0.000 2.433 247 D HA 0.338 4.978 4.640 0.000 0.000 0.236 247 D C -0.999 175.373 176.300 0.120 0.000 1.026 247 D CA -0.584 53.514 54.000 0.163 0.000 0.884 247 D CB 2.551 43.378 40.800 0.045 0.000 1.384 247 D HN 0.299 nan 8.370 nan 0.000 0.477 248 E N 0.690 120.951 120.200 0.102 0.000 2.174 248 E HA 0.325 4.675 4.350 0.000 0.000 0.282 248 E C -0.190 176.442 176.600 0.054 0.000 0.992 248 E CA -0.600 55.871 56.400 0.118 0.000 0.803 248 E CB 1.955 31.790 29.700 0.225 0.000 1.090 248 E HN 0.202 nan 8.360 nan 0.000 0.396 249 R N 3.049 123.499 120.500 -0.083 0.000 2.832 249 R HA 0.467 4.807 4.340 0.000 0.000 0.271 249 R C -2.437 173.634 176.300 -0.381 0.000 0.996 249 R CA -2.157 53.792 56.100 -0.251 0.000 0.977 249 R CB 1.105 30.967 30.300 -0.730 0.000 1.168 249 R HN 0.319 nan 8.270 nan 0.000 0.482 250 P HA -0.032 nan 4.420 nan 0.000 0.275 250 P C -0.689 176.384 177.300 -0.378 0.000 1.270 250 P CA -0.429 62.210 63.100 -0.769 0.000 0.791 250 P CB 0.321 31.847 31.700 -0.291 0.000 1.089 251 N N -0.198 118.328 118.700 -0.291 0.000 2.453 251 N HA 0.087 4.827 4.740 0.000 0.000 0.253 251 N C -0.592 174.956 175.510 0.063 0.000 1.252 251 N CA -0.380 52.620 53.050 -0.085 0.000 0.917 251 N CB -0.040 38.407 38.487 -0.067 0.000 1.117 251 N HN 0.240 nan 8.380 nan 0.000 0.442 252 L N 3.172 124.381 121.223 -0.024 0.000 2.490 252 L HA 0.122 4.462 4.340 0.000 0.000 0.274 252 L C 0.876 177.658 176.870 -0.146 0.000 1.201 252 L CA 0.317 54.987 54.840 -0.283 0.000 0.869 252 L CB 0.888 42.574 42.059 -0.622 0.000 1.123 252 L HN 0.681 nan 8.230 nan 0.000 0.484 253 V N 2.607 122.436 119.914 -0.142 0.000 3.484 253 V HA 0.462 4.582 4.120 0.000 0.000 0.252 253 V C 0.424 176.513 176.094 -0.007 0.000 1.282 253 V CA 0.573 62.875 62.300 0.005 0.000 1.104 253 V CB -0.280 31.545 31.823 0.004 0.000 0.868 253 V HN 1.033 nan 8.190 nan 0.000 0.457 254 R N -1.050 119.409 120.500 -0.069 0.000 2.835 254 R HA 0.749 5.089 4.340 0.000 0.000 0.271 254 R C -2.429 173.890 176.300 0.031 0.000 1.013 254 R CA -0.305 55.767 56.100 -0.048 0.000 0.876 254 R CB 1.829 32.084 30.300 -0.076 0.000 1.348 254 R HN 0.028 nan 8.270 nan 0.000 0.453 255 V N 0.813 120.782 119.914 0.091 0.000 3.147 255 V HA 0.356 4.476 4.120 0.000 0.000 0.299 255 V C -1.508 174.731 176.094 0.241 0.000 1.302 255 V CA -0.194 62.218 62.300 0.186 0.000 1.015 255 V CB 2.383 34.275 31.823 0.115 0.000 1.086 255 V HN 1.068 nan 8.190 nan 0.000 0.437 256 D N 0.772 121.370 120.400 0.330 0.000 2.961 256 D HA 0.321 4.961 4.640 0.000 0.000 0.257 256 D C 0.939 177.407 176.300 0.281 0.000 1.211 256 D CA 0.399 54.553 54.000 0.257 0.000 1.066 256 D CB 0.441 41.368 40.800 0.213 0.000 1.291 256 D HN 0.311 nan 8.370 nan 0.000 0.629 257 T N -0.806 113.840 114.554 0.154 0.000 2.778 257 T HA -0.110 4.240 4.350 0.000 0.000 0.269 257 T C 0.693 175.367 174.700 -0.043 0.000 1.050 257 T CA 1.966 64.094 62.100 0.047 0.000 1.137 257 T CB -0.233 68.644 68.868 0.015 0.000 0.860 257 T HN 0.502 nan 8.240 nan 0.000 0.468 258 E N -0.795 119.451 120.200 0.076 0.000 2.633 258 E HA 0.176 4.526 4.350 0.000 0.000 0.222 258 E C -0.198 176.515 176.600 0.188 0.000 0.899 258 E CA -0.252 56.175 56.400 0.045 0.000 1.292 258 E CB 0.734 30.434 29.700 0.000 0.000 1.257 258 E HN 0.296 nan 8.360 nan 0.000 0.626 259 N N 0.761 119.578 118.700 0.194 0.000 2.312 259 N HA 0.596 5.336 4.740 0.000 0.000 0.296 259 N C -1.073 174.392 175.510 -0.074 0.000 1.193 259 N CA -0.474 52.579 53.050 0.006 0.000 0.773 259 N CB 2.117 40.491 38.487 -0.189 0.000 1.435 259 N HN -0.025 nan 8.380 nan 0.000 0.484 260 A N 0.873 123.510 122.820 -0.305 0.000 2.340 260 A HA 0.723 5.043 4.320 0.000 0.000 0.331 260 A C -1.622 175.449 177.584 -0.854 0.000 1.140 260 A CA -0.451 51.299 52.037 -0.478 0.000 0.801 260 A CB 0.577 19.259 19.000 -0.530 0.000 1.234 260 A HN 0.610 nan 8.150 nan 0.000 0.469 261 Y N 0.350 120.277 120.300 -0.623 0.000 2.391 261 Y HA 0.619 5.169 4.550 0.000 0.000 0.341 261 Y C -0.599 174.923 175.900 -0.630 0.000 0.965 261 Y CA -0.412 57.420 58.100 -0.446 0.000 1.067 261 Y CB 1.720 40.064 38.460 -0.194 0.000 1.199 261 Y HN 0.606 nan 8.280 nan 0.000 0.450 262 F N -0.194 119.784 119.950 0.046 0.000 2.541 262 F HA 0.613 5.140 4.527 0.000 0.000 0.331 262 F C 1.155 176.954 175.800 -0.001 0.000 1.057 262 F CA -1.077 56.911 58.000 -0.020 0.000 0.975 262 F CB 1.322 40.276 39.000 -0.077 0.000 1.246 262 F HN 0.564 nan 8.300 nan 0.000 0.484 263 A N -0.063 122.848 122.820 0.152 0.000 2.172 263 A HA -0.108 4.212 4.320 0.000 0.000 0.216 263 A C 1.741 179.370 177.584 0.075 0.000 1.154 263 A CA 1.269 53.352 52.037 0.077 0.000 0.701 263 A CB -0.795 18.225 19.000 0.034 0.000 0.789 263 A HN 0.826 nan 8.150 nan 0.000 0.465 264 D N -0.577 119.881 120.400 0.096 0.000 2.170 264 D HA -0.116 4.524 4.640 0.000 0.000 0.193 264 D C 1.754 178.104 176.300 0.082 0.000 1.004 264 D CA 2.465 56.510 54.000 0.074 0.000 0.860 264 D CB -0.224 40.624 40.800 0.080 0.000 0.931 264 D HN 0.652 nan 8.370 nan 0.000 0.448 265 G N -1.208 107.662 108.800 0.117 0.000 2.254 265 G HA2 -0.281 3.679 3.960 0.000 0.000 0.225 265 G HA3 -0.281 3.679 3.960 0.000 0.000 0.225 265 G C 0.599 175.585 174.900 0.142 0.000 1.003 265 G CA 0.903 46.071 45.100 0.112 0.000 0.622 265 G HN 0.717 nan 8.290 nan 0.000 0.507 266 S N 0.016 115.807 115.700 0.151 0.000 2.633 266 S HA 0.752 5.222 4.470 0.000 0.000 0.257 266 S C 0.304 175.025 174.600 0.202 0.000 1.265 266 S CA 1.115 59.402 58.200 0.145 0.000 0.980 266 S CB 1.632 64.882 63.200 0.085 0.000 1.017 266 S HN 2.363 nan 8.310 nan 0.000 0.577 267 S N -1.071 114.702 115.700 0.122 0.000 2.608 267 S HA 0.552 5.022 4.470 0.000 0.000 0.285 267 S C -1.440 173.124 174.600 -0.060 0.000 1.108 267 S CA -0.553 57.611 58.200 -0.059 0.000 0.858 267 S CB 0.708 63.637 63.200 -0.453 0.000 1.077 267 S HN 1.294 nan 8.310 nan 0.000 0.450 268 E N 0.852 121.002 120.200 -0.084 0.000 2.439 268 E HA 0.447 4.797 4.350 0.000 0.000 0.279 268 E C -1.596 174.975 176.600 -0.048 0.000 1.077 268 E CA -1.294 55.075 56.400 -0.052 0.000 0.849 268 E CB 0.880 30.586 29.700 0.011 0.000 1.408 268 E HN 0.500 nan 8.360 nan 0.000 0.457 269 K N 1.133 121.525 120.400 -0.014 0.000 2.401 269 K HA 0.306 4.626 4.320 0.000 0.000 0.278 269 K C -1.262 175.366 176.600 0.046 0.000 1.018 269 K CA -0.080 56.218 56.287 0.018 0.000 0.981 269 K CB 0.999 33.508 32.500 0.015 0.000 0.933 269 K HN 0.402 nan 8.250 nan 0.000 0.477 270 V N 4.141 124.116 119.914 0.101 0.000 2.777 270 V HA 0.096 4.216 4.120 0.000 0.000 0.306 270 V C 0.072 176.305 176.094 0.230 0.000 1.112 270 V CA -0.665 61.714 62.300 0.131 0.000 0.917 270 V CB 2.040 33.924 31.823 0.102 0.000 1.018 270 V HN 0.810 nan 8.190 nan 0.000 0.426 271 D N 2.643 123.146 120.400 0.171 0.000 2.301 271 D HA 0.341 4.981 4.640 0.000 0.000 0.206 271 D C 0.476 176.937 176.300 0.268 0.000 0.979 271 D CA 1.062 55.164 54.000 0.170 0.000 0.874 271 D CB 1.265 42.140 40.800 0.126 0.000 0.968 271 D HN 0.645 nan 8.370 nan 0.000 0.510 272 A N 0.459 123.424 122.820 0.241 0.000 2.547 272 A HA 0.619 4.939 4.320 0.000 0.000 0.297 272 A C -1.289 176.263 177.584 -0.054 0.000 1.056 272 A CA -0.595 51.550 52.037 0.180 0.000 0.688 272 A CB 1.294 20.413 19.000 0.199 0.000 1.282 272 A HN 0.001 nan 8.150 nan 0.000 0.400 273 I N 2.198 122.674 120.570 -0.156 0.000 2.406 273 I HA 0.449 4.619 4.170 0.000 0.000 0.290 273 I C -0.839 175.114 176.117 -0.273 0.000 0.999 273 I CA -0.396 60.718 61.300 -0.309 0.000 1.124 273 I CB 1.784 39.475 38.000 -0.514 0.000 1.289 273 I HN 0.486 nan 8.210 nan 0.000 0.441 274 I N 6.920 127.314 120.570 -0.294 0.000 2.382 274 I HA 0.294 4.464 4.170 0.000 0.000 0.285 274 I C -0.364 175.602 176.117 -0.253 0.000 1.007 274 I CA -0.534 60.601 61.300 -0.276 0.000 1.142 274 I CB 1.373 39.146 38.000 -0.378 0.000 1.289 274 I HN 0.352 nan 8.210 nan 0.000 0.453 275 L N 6.255 127.353 121.223 -0.208 0.000 2.385 275 L HA 0.151 4.491 4.340 0.000 0.000 0.281 275 L C -0.151 176.480 176.870 -0.398 0.000 1.106 275 L CA -0.094 54.637 54.840 -0.181 0.000 0.856 275 L CB 0.277 42.325 42.059 -0.020 0.000 1.186 275 L HN 0.721 nan 8.230 nan 0.000 0.453 276 C N 1.565 120.710 119.300 -0.259 0.000 2.626 276 C HA 0.184 4.644 4.460 0.000 0.000 0.356 276 C C 1.556 176.493 174.990 -0.087 0.000 1.398 276 C CA -0.445 58.423 59.018 -0.251 0.000 1.678 276 C CB -1.258 26.392 27.740 -0.149 0.000 2.430 276 C HN 0.859 nan 8.230 nan 0.000 0.561 277 T N -2.031 112.492 114.554 -0.052 0.000 3.176 277 T HA 0.501 4.851 4.350 0.000 0.000 0.263 277 T C 0.988 175.868 174.700 0.299 0.000 1.021 277 T CA 0.574 62.783 62.100 0.182 0.000 0.905 277 T CB 0.260 69.259 68.868 0.218 0.000 1.057 277 T HN 1.047 nan 8.240 nan 0.000 0.558 278 G N 0.897 109.798 108.800 0.168 0.000 2.725 278 G HA2 -0.055 3.905 3.960 0.000 0.000 0.220 278 G HA3 -0.055 3.905 3.960 0.000 0.000 0.220 278 G C -1.112 173.745 174.900 -0.071 0.000 1.357 278 G CA -0.852 44.354 45.100 0.177 0.000 0.866 278 G HN 0.436 nan 8.290 nan 0.000 0.548 279 Y N -0.781 119.728 120.300 0.348 0.000 2.602 279 Y HA 0.701 5.251 4.550 0.000 0.000 0.342 279 Y C 0.937 176.934 175.900 0.161 0.000 1.029 279 Y CA -0.543 57.693 58.100 0.228 0.000 1.080 279 Y CB 1.761 40.368 38.460 0.245 0.000 1.284 279 Y HN 0.790 nan 8.280 nan 0.000 0.485 280 I N -1.542 119.167 120.570 0.231 0.000 2.562 280 I HA 0.548 4.718 4.170 0.000 0.000 0.301 280 I C -0.922 175.240 176.117 0.076 0.000 1.003 280 I CA -1.024 60.366 61.300 0.149 0.000 1.127 280 I CB 1.438 39.492 38.000 0.089 0.000 1.304 280 I HN 0.519 nan 8.210 nan 0.000 0.446 281 H N 3.572 122.630 119.070 -0.020 0.000 3.026 281 H HA 0.277 4.833 4.556 0.000 0.000 0.289 281 H C -0.967 174.205 175.328 -0.261 0.000 1.022 281 H CA 0.863 56.806 56.048 -0.175 0.000 1.477 281 H CB -0.130 29.584 29.762 -0.080 0.000 1.510 281 H HN 0.584 nan 8.280 nan 0.000 0.535 282 H N 3.481 122.159 119.070 -0.653 0.000 2.934 282 H HA 0.269 4.825 4.556 0.000 0.000 0.340 282 H C -1.694 173.207 175.328 -0.711 0.000 1.008 282 H CA -1.065 54.707 56.048 -0.461 0.000 1.317 282 H CB 0.153 29.780 29.762 -0.224 0.000 1.670 282 H HN 0.449 nan 8.280 nan 0.000 0.516 283 F N 7.133 126.759 119.950 -0.540 0.000 2.550 283 F HA 0.291 4.818 4.527 0.000 0.000 0.348 283 F C -1.744 173.517 175.800 -0.899 0.000 1.219 283 F CA -1.966 55.571 58.000 -0.772 0.000 1.203 283 F CB 1.561 40.135 39.000 -0.709 0.000 1.436 283 F HN 0.481 nan 8.300 nan 0.000 0.541 284 P HA -0.156 nan 4.420 nan 0.000 0.231 284 P C 0.807 178.000 177.300 -0.178 0.000 1.158 284 P CA 1.121 64.008 63.100 -0.355 0.000 0.763 284 P CB -0.300 31.308 31.700 -0.153 0.000 0.805 285 F N -2.837 117.097 119.950 -0.028 0.000 2.664 285 F HA 0.448 4.975 4.527 0.000 0.000 0.303 285 F C 0.168 176.031 175.800 0.105 0.000 1.092 285 F CA -0.938 57.073 58.000 0.017 0.000 1.305 285 F CB -0.382 38.639 39.000 0.035 0.000 1.054 285 F HN -0.327 nan 8.300 nan 0.000 0.565 286 L N 1.693 122.748 121.223 -0.279 0.000 2.346 286 L HA 0.470 4.810 4.340 0.000 0.000 0.274 286 L C -0.477 176.338 176.870 -0.091 0.000 1.007 286 L CA -1.115 53.625 54.840 -0.167 0.000 0.818 286 L CB 1.261 43.059 42.059 -0.437 0.000 1.284 286 L HN -0.001 nan 8.230 nan 0.000 0.424 287 N N 0.732 119.438 118.700 0.010 0.000 2.405 287 N HA 0.176 4.916 4.740 0.000 0.000 0.269 287 N C 0.427 175.921 175.510 -0.028 0.000 1.249 287 N CA -0.537 52.524 53.050 0.018 0.000 0.974 287 N CB 0.536 39.084 38.487 0.101 0.000 1.204 287 N HN 0.431 nan 8.380 nan 0.000 0.565 288 D N -0.107 120.301 120.400 0.013 0.000 2.218 288 D HA -0.139 4.501 4.640 0.000 0.000 0.204 288 D C 1.104 177.454 176.300 0.083 0.000 0.976 288 D CA 0.856 54.877 54.000 0.035 0.000 0.853 288 D CB -0.163 40.664 40.800 0.046 0.000 0.939 288 D HN 0.581 nan 8.370 nan 0.000 0.481 289 D N 0.311 120.757 120.400 0.078 0.000 2.178 289 D HA -0.162 4.478 4.640 0.000 0.000 0.201 289 D C 1.884 178.311 176.300 0.211 0.000 0.980 289 D CA 0.733 54.814 54.000 0.135 0.000 0.842 289 D CB -0.455 40.408 40.800 0.106 0.000 0.948 289 D HN 0.297 nan 8.370 nan 0.000 0.472 290 L N -1.029 120.131 121.223 -0.105 0.000 2.609 290 L HA 0.208 4.548 4.340 0.000 0.000 0.230 290 L C 1.385 177.593 176.870 -1.103 0.000 1.087 290 L CA -0.446 53.971 54.840 -0.705 0.000 0.874 290 L CB 0.286 41.807 42.059 -0.896 0.000 1.114 290 L HN -0.181 nan 8.230 nan 0.000 0.488 291 R N 1.915 122.086 120.500 -0.548 0.000 2.296 291 R HA 0.180 4.520 4.340 0.000 0.000 0.323 291 R C -0.450 175.584 176.300 -0.444 0.000 1.067 291 R CA -0.496 55.311 56.100 -0.488 0.000 0.946 291 R CB 0.572 30.760 30.300 -0.186 0.000 0.991 291 R HN -0.063 nan 8.270 nan 0.000 0.448 292 L N 5.755 126.574 121.223 -0.672 0.000 2.410 292 L HA 0.173 4.513 4.340 0.000 0.000 0.273 292 L C -1.097 175.757 176.870 -0.027 0.000 1.152 292 L CA 0.390 54.990 54.840 -0.401 0.000 0.855 292 L CB 1.264 42.794 42.059 -0.883 0.000 1.129 292 L HN 0.344 nan 8.230 nan 0.000 0.463 293 V N 5.314 125.238 119.914 0.017 0.000 2.444 293 V HA 0.727 4.847 4.120 0.000 0.000 0.294 293 V C 0.032 176.078 176.094 -0.079 0.000 1.022 293 V CA -0.280 62.028 62.300 0.014 0.000 0.850 293 V CB 1.311 33.159 31.823 0.042 0.000 0.992 293 V HN 0.942 nan 8.190 nan 0.000 0.426 294 T N 3.732 118.186 114.554 -0.166 0.000 2.827 294 T HA 0.314 4.665 4.350 0.000 0.000 0.328 294 T C -1.327 173.228 174.700 -0.241 0.000 1.598 294 T CA -0.739 61.212 62.100 -0.249 0.000 1.043 294 T CB 1.563 70.189 68.868 -0.403 0.000 1.447 294 T HN 0.825 nan 8.240 nan 0.000 0.491 295 N N 2.281 120.897 118.700 -0.140 0.000 2.434 295 N HA 0.258 4.998 4.740 0.000 0.000 0.266 295 N C -0.329 175.162 175.510 -0.031 0.000 1.223 295 N CA -0.526 52.497 53.050 -0.045 0.000 0.972 295 N CB 0.265 38.743 38.487 -0.015 0.000 1.207 295 N HN 0.582 nan 8.380 nan 0.000 0.525 296 N N -0.204 118.581 118.700 0.141 0.000 2.438 296 N HA 0.079 4.819 4.740 0.000 0.000 0.267 296 N C -0.601 175.023 175.510 0.190 0.000 1.222 296 N CA -0.039 53.158 53.050 0.244 0.000 0.930 296 N CB 0.027 38.754 38.487 0.400 0.000 1.083 296 N HN 0.708 nan 8.380 nan 0.000 0.476 297 R N 1.864 122.463 120.500 0.164 0.000 2.741 297 R HA 0.219 4.559 4.340 0.000 0.000 0.276 297 R C -0.236 176.197 176.300 0.221 0.000 1.028 297 R CA -0.841 55.367 56.100 0.179 0.000 0.865 297 R CB 0.075 30.442 30.300 0.112 0.000 1.268 297 R HN 0.268 nan 8.270 nan 0.000 0.475 298 L N -0.335 121.059 121.223 0.285 0.000 2.291 298 L HA 0.136 4.476 4.340 0.000 0.000 0.214 298 L C 0.490 177.634 176.870 0.457 0.000 1.120 298 L CA 1.005 56.086 54.840 0.402 0.000 0.799 298 L CB 0.010 42.328 42.059 0.432 0.000 0.925 298 L HN 0.455 nan 8.230 nan 0.000 0.446 299 W N 1.777 123.147 121.300 0.116 0.000 2.162 299 W HA 0.293 4.953 4.660 0.000 0.000 0.292 299 W C -2.771 173.760 176.519 0.020 0.000 0.998 299 W CA -1.865 55.526 57.345 0.076 0.000 1.570 299 W CB 1.047 30.622 29.460 0.193 0.000 1.644 299 W HN -0.171 nan 8.180 nan 0.000 0.360 300 P HA -0.029 nan 4.420 nan 0.000 0.267 300 P C -0.155 176.864 177.300 -0.469 0.000 1.200 300 P CA 0.093 62.982 63.100 -0.351 0.000 0.772 300 P CB 0.982 32.457 31.700 -0.375 0.000 0.855 301 L N 3.258 124.349 121.223 -0.220 0.000 2.439 301 L HA 0.322 4.662 4.340 0.000 0.000 0.259 301 L C 0.969 177.758 176.870 -0.135 0.000 1.129 301 L CA 0.378 55.145 54.840 -0.120 0.000 0.803 301 L CB -0.450 41.603 42.059 -0.009 0.000 1.161 301 L HN 0.482 nan 8.230 nan 0.000 0.462 302 N N 0.521 119.162 118.700 -0.099 0.000 3.003 302 N HA -0.174 4.566 4.740 0.000 0.000 0.237 302 N C -1.368 174.076 175.510 -0.110 0.000 0.969 302 N CA 0.939 53.881 53.050 -0.179 0.000 0.941 302 N CB -1.187 37.115 38.487 -0.308 0.000 1.098 302 N HN 0.410 nan 8.380 nan 0.000 0.563 303 L N 1.215 122.400 121.223 -0.063 0.000 2.377 303 L HA 0.364 4.704 4.340 0.000 0.000 0.270 303 L C -0.349 176.558 176.870 0.061 0.000 0.991 303 L CA -0.941 53.911 54.840 0.020 0.000 0.851 303 L CB 0.926 42.910 42.059 -0.125 0.000 1.218 303 L HN 0.104 nan 8.230 nan 0.000 0.420 304 Y N 5.437 125.783 120.300 0.076 0.000 2.442 304 Y HA 0.036 4.586 4.550 0.000 0.000 0.330 304 Y C 0.953 176.939 175.900 0.144 0.000 1.129 304 Y CA -0.241 57.943 58.100 0.139 0.000 1.365 304 Y CB 0.451 39.002 38.460 0.153 0.000 1.233 304 Y HN 0.511 nan 8.280 nan 0.000 0.529 305 K N 3.943 124.019 120.400 -0.540 0.000 3.048 305 K HA -0.246 4.074 4.320 0.000 0.000 0.274 305 K C 0.938 177.503 176.600 -0.058 0.000 1.098 305 K CA 1.102 57.145 56.287 -0.406 0.000 0.807 305 K CB -2.057 29.939 32.500 -0.839 0.000 1.217 305 K HN 1.447 nan 8.250 nan 0.000 0.477 306 G N -1.225 107.443 108.800 -0.219 0.000 2.162 306 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 306 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 306 G C 0.508 175.378 174.900 -0.049 0.000 0.976 306 G CA 1.031 45.853 45.100 -0.464 0.000 0.655 306 G HN 0.761 nan 8.290 nan 0.000 0.533 307 V N -1.236 118.756 119.914 0.131 0.000 3.294 307 V HA 0.412 4.532 4.120 0.000 0.000 0.255 307 V C 0.806 177.180 176.094 0.467 0.000 1.528 307 V CA 1.127 63.626 62.300 0.330 0.000 1.086 307 V CB 0.905 32.956 31.823 0.380 0.000 0.906 307 V HN 0.468 nan 8.190 nan 0.000 0.433 308 V N 2.377 122.560 119.914 0.447 0.000 2.461 308 V HA 0.224 4.344 4.120 0.000 0.000 0.275 308 V C -0.032 176.255 176.094 0.321 0.000 1.047 308 V CA -0.558 61.946 62.300 0.339 0.000 0.955 308 V CB 1.068 33.130 31.823 0.399 0.000 0.988 308 V HN 0.600 nan 8.190 nan 0.000 0.471 309 W N 4.833 126.166 121.300 0.055 0.000 2.529 309 W HA 0.122 4.782 4.660 0.000 0.000 0.319 309 W C 0.852 177.382 176.519 0.020 0.000 1.362 309 W CA -0.379 57.024 57.345 0.098 0.000 1.348 309 W CB 0.572 30.124 29.460 0.153 0.000 1.403 309 W HN 0.822 nan 8.180 nan 0.000 0.519 310 E N 2.299 122.298 120.200 -0.334 0.000 2.160 310 E HA -0.247 4.103 4.350 0.000 0.000 0.195 310 E C 1.159 177.508 176.600 -0.418 0.000 0.991 310 E CA 1.548 57.751 56.400 -0.329 0.000 0.810 310 E CB 0.253 29.791 29.700 -0.270 0.000 0.742 310 E HN 0.447 nan 8.360 nan 0.000 0.466 311 D N -0.341 119.608 120.400 -0.753 0.000 2.333 311 D HA -0.023 4.617 4.640 0.000 0.000 0.208 311 D C 0.244 176.422 176.300 -0.203 0.000 0.984 311 D CA 0.593 54.320 54.000 -0.455 0.000 0.873 311 D CB 0.229 40.750 40.800 -0.466 0.000 0.935 311 D HN -0.025 nan 8.370 nan 0.000 0.521 312 N N -0.033 118.612 118.700 -0.093 0.000 2.732 312 N HA 0.082 4.822 4.740 0.000 0.000 0.247 312 N C -2.580 172.964 175.510 0.056 0.000 1.305 312 N CA -1.209 51.835 53.050 -0.011 0.000 0.762 312 N CB 1.527 39.996 38.487 -0.030 0.000 1.361 312 N HN -0.231 nan 8.380 nan 0.000 0.545 313 P HA 0.019 nan 4.420 nan 0.000 0.251 313 P C 0.326 177.542 177.300 -0.141 0.000 1.251 313 P CA 0.616 63.669 63.100 -0.078 0.000 0.763 313 P CB 0.203 31.888 31.700 -0.025 0.000 1.067 314 K N -1.554 118.853 120.400 0.011 0.000 2.374 314 K HA 0.161 4.481 4.320 0.000 0.000 0.196 314 K C 0.126 176.846 176.600 0.200 0.000 1.023 314 K CA -0.147 56.276 56.287 0.227 0.000 1.103 314 K CB 0.073 32.713 32.500 0.233 0.000 0.848 314 K HN 0.096 nan 8.250 nan 0.000 0.528 315 F N 0.354 120.161 119.950 -0.239 0.000 2.480 315 F HA 0.462 4.989 4.527 0.000 0.000 0.329 315 F C -0.812 174.697 175.800 -0.486 0.000 1.091 315 F CA -0.960 56.847 58.000 -0.321 0.000 0.972 315 F CB 0.901 39.736 39.000 -0.274 0.000 1.150 315 F HN -0.245 nan 8.300 nan 0.000 0.467 316 F N 3.560 123.263 119.950 -0.412 0.000 2.599 316 F HA 0.496 5.023 4.527 0.000 0.000 0.311 316 F C -1.481 174.106 175.800 -0.355 0.000 1.076 316 F CA -1.026 56.893 58.000 -0.136 0.000 0.937 316 F CB 1.728 40.669 39.000 -0.098 0.000 1.282 316 F HN 0.244 nan 8.300 nan 0.000 0.460 317 Y N 2.799 123.229 120.300 0.216 0.000 2.391 317 Y HA 0.592 5.142 4.550 0.000 0.000 0.341 317 Y C -0.587 175.401 175.900 0.148 0.000 0.965 317 Y CA -1.004 57.170 58.100 0.123 0.000 1.067 317 Y CB 1.607 40.136 38.460 0.115 0.000 1.199 317 Y HN 0.191 nan 8.280 nan 0.000 0.450 318 I N 2.387 123.111 120.570 0.257 0.000 2.377 318 I HA 0.347 4.517 4.170 0.000 0.000 0.293 318 I C 0.892 177.124 176.117 0.192 0.000 0.987 318 I CA -0.713 60.711 61.300 0.206 0.000 1.185 318 I CB 1.037 39.098 38.000 0.102 0.000 1.341 318 I HN 0.895 nan 8.210 nan 0.000 0.455 319 G N 6.114 115.087 108.800 0.289 0.000 2.295 319 G HA2 -0.242 3.718 3.960 0.000 0.000 0.287 319 G HA3 -0.242 3.718 3.960 0.000 0.000 0.287 319 G C 0.642 175.767 174.900 0.374 0.000 1.055 319 G CA -0.048 45.267 45.100 0.359 0.000 0.922 319 G HN 0.493 nan 8.290 nan 0.000 0.503 320 M N -1.153 118.627 119.600 0.300 0.000 2.502 320 M HA 0.182 4.662 4.480 0.000 0.000 0.243 320 M C 1.320 177.606 176.300 -0.024 0.000 1.130 320 M CA 0.650 56.054 55.300 0.173 0.000 1.055 320 M CB -0.145 32.528 32.600 0.121 0.000 1.457 320 M HN 0.418 nan 8.290 nan 0.000 0.488 321 Q N 0.898 120.798 119.800 0.168 0.000 2.368 321 Q HA 0.112 4.452 4.340 0.000 0.000 0.237 321 Q C -0.115 176.114 176.000 0.381 0.000 0.987 321 Q CA 0.095 56.013 55.803 0.191 0.000 0.896 321 Q CB 0.435 29.322 28.738 0.248 0.000 1.241 321 Q HN 0.040 nan 8.270 nan 0.000 0.485 322 D N 0.594 121.224 120.400 0.384 0.000 2.400 322 D HA -0.026 4.614 4.640 0.000 0.000 0.238 322 D C -0.919 175.664 176.300 0.471 0.000 1.157 322 D CA 0.284 54.586 54.000 0.503 0.000 0.889 322 D CB 0.641 41.692 40.800 0.417 0.000 1.199 322 D HN 0.278 nan 8.370 nan 0.000 0.436 323 Q N 2.513 122.553 119.800 0.399 0.000 2.394 323 Q HA 0.270 4.610 4.340 0.000 0.000 0.259 323 Q C -0.204 175.817 176.000 0.035 0.000 1.021 323 Q CA -0.595 55.396 55.803 0.313 0.000 0.805 323 Q CB 1.424 30.398 28.738 0.394 0.000 1.226 323 Q HN 0.625 nan 8.270 nan 0.000 0.476 324 W N 0.794 122.198 121.300 0.173 0.000 2.720 324 W HA 0.103 4.763 4.660 0.000 0.000 0.301 324 W C 0.140 176.605 176.519 -0.090 0.000 1.097 324 W CA 0.041 57.334 57.345 -0.086 0.000 1.573 324 W CB -0.021 29.321 29.460 -0.197 0.000 1.160 324 W HN 0.505 nan 8.180 nan 0.000 0.520 325 Y N 1.697 122.168 120.300 0.284 0.000 2.511 325 Y HA 0.063 4.613 4.550 0.000 0.000 0.347 325 Y C 1.547 177.477 175.900 0.050 0.000 1.257 325 Y CA 0.922 59.177 58.100 0.259 0.000 1.469 325 Y CB 0.596 39.208 38.460 0.253 0.000 1.353 325 Y HN -0.019 nan 8.280 nan 0.000 0.617 326 S N -0.376 115.328 115.700 0.007 0.000 4.640 326 S HA 0.064 4.534 4.470 0.000 0.000 0.157 326 S C 1.261 175.358 174.600 -0.838 0.000 0.963 326 S CA -0.191 57.760 58.200 -0.414 0.000 1.235 326 S CB -0.267 62.844 63.200 -0.147 0.000 1.848 326 S HN 0.354 nan 8.310 nan 0.000 0.751 327 F N 5.087 124.796 119.950 -0.400 0.000 2.095 327 F HA 0.009 4.536 4.527 0.000 0.000 0.298 327 F C 2.315 178.063 175.800 -0.086 0.000 1.104 327 F CA 1.688 59.588 58.000 -0.167 0.000 1.232 327 F CB -1.561 37.349 39.000 -0.150 0.000 0.987 327 F HN 0.605 nan 8.300 nan 0.000 0.475 328 N N -0.272 118.490 118.700 0.103 0.000 2.463 328 N HA -0.111 4.629 4.740 0.000 0.000 0.181 328 N C 1.523 177.022 175.510 -0.018 0.000 1.078 328 N CA 0.744 53.844 53.050 0.084 0.000 0.902 328 N CB -0.849 37.659 38.487 0.034 0.000 0.970 328 N HN 0.360 nan 8.380 nan 0.000 0.451 329 M N -0.217 119.344 119.600 -0.064 0.000 2.077 329 M HA -0.045 4.435 4.480 0.000 0.000 0.261 329 M C 0.918 177.241 176.300 0.040 0.000 1.070 329 M CA 1.582 56.837 55.300 -0.075 0.000 1.125 329 M CB -0.118 32.476 32.600 -0.011 0.000 1.339 329 M HN 0.006 nan 8.290 nan 0.000 0.409 330 F N 1.269 121.337 119.950 0.196 0.000 2.120 330 F HA -0.264 4.263 4.527 0.000 0.000 0.300 330 F C 2.065 177.929 175.800 0.107 0.000 1.095 330 F CA 1.252 59.361 58.000 0.181 0.000 1.249 330 F CB -1.887 37.258 39.000 0.241 0.000 0.995 330 F HN 0.247 nan 8.300 nan 0.000 0.480 331 D N 0.299 120.821 120.400 0.203 0.000 2.087 331 D HA -0.174 4.466 4.640 0.000 0.000 0.192 331 D C 2.418 178.591 176.300 -0.212 0.000 0.993 331 D CA 1.795 55.798 54.000 0.005 0.000 0.828 331 D CB -0.832 39.762 40.800 -0.344 0.000 0.968 331 D HN 0.205 nan 8.370 nan 0.000 0.448 332 A N 0.581 123.128 122.820 -0.456 0.000 1.948 332 A HA -0.276 4.044 4.320 0.000 0.000 0.220 332 A C 2.119 179.655 177.584 -0.081 0.000 1.177 332 A CA 1.805 53.598 52.037 -0.407 0.000 0.636 332 A CB -0.655 18.113 19.000 -0.387 0.000 0.815 332 A HN 0.284 nan 8.150 nan 0.000 0.449 333 Q N -0.981 118.832 119.800 0.021 0.000 2.079 333 Q HA -0.042 4.298 4.340 0.000 0.000 0.200 333 Q C 2.480 178.583 176.000 0.171 0.000 0.974 333 Q CA 1.260 57.144 55.803 0.134 0.000 0.840 333 Q CB -0.338 28.535 28.738 0.223 0.000 0.898 333 Q HN 0.688 nan 8.270 nan 0.000 0.430 334 A N 0.483 123.404 122.820 0.169 0.000 1.898 334 A HA -0.165 4.155 4.320 0.000 0.000 0.216 334 A C 1.744 179.317 177.584 -0.019 0.000 1.181 334 A CA 0.754 52.830 52.037 0.064 0.000 0.620 334 A CB -0.949 18.108 19.000 0.095 0.000 0.819 334 A HN 0.523 nan 8.150 nan 0.000 0.442 335 W N -1.368 119.834 121.300 -0.163 0.000 2.358 335 W HA -0.226 4.434 4.660 0.000 0.000 0.303 335 W C 2.229 178.664 176.519 -0.141 0.000 1.208 335 W CA 1.639 58.887 57.345 -0.162 0.000 1.274 335 W CB -0.578 28.848 29.460 -0.058 0.000 1.138 335 W HN 0.595 nan 8.180 nan 0.000 0.515 336 Y N 1.235 121.573 120.300 0.063 0.000 2.097 336 Y HA -0.247 4.303 4.550 0.000 0.000 0.282 336 Y C 2.471 178.321 175.900 -0.083 0.000 1.152 336 Y CA 2.667 60.769 58.100 0.003 0.000 1.136 336 Y CB -0.936 37.529 38.460 0.009 0.000 0.975 336 Y HN -0.122 nan 8.280 nan 0.000 0.498 337 A N 1.023 123.739 122.820 -0.174 0.000 1.883 337 A HA -0.267 4.053 4.320 0.000 0.000 0.217 337 A C 2.443 179.621 177.584 -0.678 0.000 1.186 337 A CA 2.046 53.777 52.037 -0.510 0.000 0.624 337 A CB -0.982 17.696 19.000 -0.537 0.000 0.822 337 A HN 0.589 nan 8.150 nan 0.000 0.444 338 R N -0.426 119.683 120.500 -0.652 0.000 2.083 338 R HA -0.207 4.133 4.340 0.000 0.000 0.237 338 R C 1.397 177.360 176.300 -0.562 0.000 1.137 338 R CA 2.136 57.714 56.100 -0.870 0.000 0.951 338 R CB -0.488 29.081 30.300 -1.218 0.000 0.851 338 R HN 0.437 nan 8.270 nan 0.000 0.434 339 D N -0.120 120.023 120.400 -0.429 0.000 2.178 339 D HA -0.098 4.542 4.640 0.000 0.000 0.202 339 D C 1.949 178.084 176.300 -0.275 0.000 0.974 339 D CA 0.912 54.740 54.000 -0.286 0.000 0.841 339 D CB -0.039 40.658 40.800 -0.172 0.000 0.953 339 D HN 0.084 nan 8.370 nan 0.000 0.478 340 V N 0.910 120.594 119.914 -0.385 0.000 2.237 340 V HA -0.219 3.901 4.120 0.000 0.000 0.245 340 V C 2.498 178.494 176.094 -0.164 0.000 1.046 340 V CA 1.168 63.328 62.300 -0.233 0.000 1.007 340 V CB -0.401 31.327 31.823 -0.159 0.000 0.638 340 V HN 0.174 nan 8.190 nan 0.000 0.445 341 I N -0.568 119.800 120.570 -0.337 0.000 2.194 341 I HA -0.348 3.822 4.170 0.000 0.000 0.246 341 I C 2.352 178.285 176.117 -0.306 0.000 1.093 341 I CA 1.961 62.943 61.300 -0.529 0.000 1.355 341 I CB -0.260 37.360 38.000 -0.634 0.000 1.046 341 I HN 0.286 nan 8.210 nan 0.000 0.413 342 M N -0.212 119.274 119.600 -0.190 0.000 2.659 342 M HA 0.056 4.536 4.480 0.000 0.000 0.243 342 M C 1.498 177.771 176.300 -0.046 0.000 1.111 342 M CA 0.954 56.202 55.300 -0.087 0.000 1.070 342 M CB 0.008 32.558 32.600 -0.082 0.000 1.525 342 M HN 0.526 nan 8.290 nan 0.000 0.517 343 G N 0.778 109.555 108.800 -0.040 0.000 2.176 343 G HA2 -0.297 3.663 3.960 0.000 0.000 0.253 343 G HA3 -0.297 3.663 3.960 0.000 0.000 0.253 343 G C 0.931 175.830 174.900 -0.001 0.000 0.979 343 G CA 0.416 45.520 45.100 0.006 0.000 0.641 343 G HN 0.470 nan 8.290 nan 0.000 0.530 344 R N -0.637 119.845 120.500 -0.030 0.000 2.236 344 R HA 0.342 4.682 4.340 0.000 0.000 0.208 344 R C 0.731 177.033 176.300 0.004 0.000 1.036 344 R CA 0.740 56.832 56.100 -0.014 0.000 1.001 344 R CB 0.131 30.414 30.300 -0.029 0.000 0.896 344 R HN 0.423 nan 8.270 nan 0.000 0.464 345 L N 1.963 123.181 121.223 -0.008 0.000 2.492 345 L HA 0.375 4.715 4.340 0.000 0.000 0.258 345 L C -2.518 174.387 176.870 0.059 0.000 1.028 345 L CA -2.172 52.687 54.840 0.032 0.000 0.900 345 L CB 1.885 43.946 42.059 0.004 0.000 1.191 345 L HN -0.180 nan 8.230 nan 0.000 0.459 346 P HA 0.149 nan 4.420 nan 0.000 0.276 346 P C -0.514 176.856 177.300 0.116 0.000 1.230 346 P CA -0.535 62.617 63.100 0.087 0.000 0.776 346 P CB 0.668 32.411 31.700 0.072 0.000 0.888 347 L N 5.174 126.464 121.223 0.112 0.000 2.456 347 L HA 0.258 4.598 4.340 0.000 0.000 0.272 347 L C -1.209 175.668 176.870 0.013 0.000 1.189 347 L CA -1.414 53.478 54.840 0.085 0.000 0.846 347 L CB -1.272 40.821 42.059 0.057 0.000 1.111 347 L HN 0.425 nan 8.230 nan 0.000 0.475 348 P HA 0.199 nan 4.420 nan 0.000 0.286 348 P C -0.356 176.885 177.300 -0.098 0.000 1.293 348 P CA -0.542 62.522 63.100 -0.061 0.000 0.770 348 P CB 0.271 31.932 31.700 -0.065 0.000 1.206 349 S N -1.053 114.608 115.700 -0.065 0.000 2.606 349 S HA 0.053 4.523 4.470 0.000 0.000 0.257 349 S C 1.296 175.838 174.600 -0.097 0.000 1.327 349 S CA -0.184 57.979 58.200 -0.060 0.000 0.984 349 S CB 0.358 63.539 63.200 -0.032 0.000 0.941 349 S HN 0.534 nan 8.310 nan 0.000 0.576 350 K N 0.418 120.771 120.400 -0.078 0.000 2.097 350 K HA -0.106 4.214 4.320 0.000 0.000 0.205 350 K C 2.080 178.639 176.600 -0.069 0.000 1.050 350 K CA 1.514 57.748 56.287 -0.090 0.000 0.938 350 K CB -0.251 32.203 32.500 -0.077 0.000 0.718 350 K HN 0.763 nan 8.250 nan 0.000 0.442 351 E N 0.337 120.511 120.200 -0.044 0.000 2.077 351 E HA -0.193 4.157 4.350 0.000 0.000 0.193 351 E C 1.796 178.393 176.600 -0.006 0.000 0.989 351 E CA 1.445 57.833 56.400 -0.020 0.000 0.800 351 E CB 0.104 29.798 29.700 -0.011 0.000 0.746 351 E HN 0.402 nan 8.360 nan 0.000 0.452 352 E N 0.182 120.371 120.200 -0.018 0.000 2.107 352 E HA -0.145 4.205 4.350 0.000 0.000 0.191 352 E C 2.091 178.704 176.600 0.021 0.000 0.982 352 E CA 0.811 57.216 56.400 0.009 0.000 0.809 352 E CB -0.016 29.687 29.700 0.004 0.000 0.756 352 E HN 0.264 nan 8.360 nan 0.000 0.459 353 M N 0.649 120.191 119.600 -0.097 0.000 2.065 353 M HA -0.200 4.280 4.480 0.000 0.000 0.259 353 M C 2.265 178.659 176.300 0.158 0.000 1.069 353 M CA 1.501 56.747 55.300 -0.089 0.000 1.110 353 M CB -0.250 32.171 32.600 -0.297 0.000 1.328 353 M HN -0.120 nan 8.290 nan 0.000 0.405 354 K N 0.584 121.027 120.400 0.072 0.000 2.044 354 K HA -0.129 4.191 4.320 0.000 0.000 0.210 354 K C 1.974 178.652 176.600 0.130 0.000 1.049 354 K CA 1.894 58.236 56.287 0.091 0.000 0.927 354 K CB -0.587 31.930 32.500 0.029 0.000 0.713 354 K HN 0.364 nan 8.250 nan 0.000 0.443 355 A N 1.052 123.937 122.820 0.108 0.000 1.908 355 A HA -0.263 4.057 4.320 0.000 0.000 0.218 355 A C 2.123 179.803 177.584 0.160 0.000 1.181 355 A CA 2.105 54.206 52.037 0.108 0.000 0.627 355 A CB -0.766 18.280 19.000 0.077 0.000 0.818 355 A HN 0.466 nan 8.150 nan 0.000 0.445 356 D N -0.476 120.067 120.400 0.239 0.000 2.084 356 D HA -0.115 4.525 4.640 0.000 0.000 0.194 356 D C 2.035 178.586 176.300 0.418 0.000 0.990 356 D CA 1.702 55.906 54.000 0.340 0.000 0.826 356 D CB 0.071 41.165 40.800 0.490 0.000 0.971 356 D HN 0.362 nan 8.370 nan 0.000 0.453 357 S N 0.237 116.203 115.700 0.443 0.000 2.399 357 S HA -0.164 4.306 4.470 0.000 0.000 0.231 357 S C 1.906 176.762 174.600 0.427 0.000 1.022 357 S CA 0.976 59.512 58.200 0.560 0.000 0.983 357 S CB -0.205 63.294 63.200 0.499 0.000 0.803 357 S HN 0.384 nan 8.310 nan 0.000 0.480 358 M N 1.519 121.273 119.600 0.257 0.000 2.132 358 M HA -0.080 4.400 4.480 0.000 0.000 0.263 358 M C 2.130 178.479 176.300 0.082 0.000 1.065 358 M CA 1.569 56.965 55.300 0.161 0.000 1.122 358 M CB -0.368 32.294 32.600 0.103 0.000 1.365 358 M HN 0.324 nan 8.290 nan 0.000 0.411 359 A N -0.101 122.747 122.820 0.046 0.000 1.908 359 A HA -0.215 4.105 4.320 0.000 0.000 0.218 359 A C 1.671 179.095 177.584 -0.267 0.000 1.181 359 A CA 1.764 53.738 52.037 -0.105 0.000 0.627 359 A CB -1.542 17.378 19.000 -0.133 0.000 0.818 359 A HN 0.826 nan 8.150 nan 0.000 0.445 360 W N -0.425 120.680 121.300 -0.325 0.000 2.350 360 W HA -0.131 4.529 4.660 0.000 0.000 0.289 360 W C 2.455 178.630 176.519 -0.574 0.000 1.215 360 W CA 1.698 58.611 57.345 -0.719 0.000 1.236 360 W CB -0.108 28.294 29.460 -1.763 0.000 1.130 360 W HN 0.365 nan 8.180 nan 0.000 0.541 361 R N 0.986 121.426 120.500 -0.101 0.000 2.093 361 R HA -0.059 4.281 4.340 0.000 0.000 0.224 361 R C 1.644 177.950 176.300 0.010 0.000 1.101 361 R CA 1.811 57.969 56.100 0.097 0.000 0.979 361 R CB -0.708 29.754 30.300 0.270 0.000 0.877 361 R HN 0.162 nan 8.270 nan 0.000 0.441 362 E N 0.181 120.362 120.200 -0.032 0.000 2.038 362 E HA -0.228 4.122 4.350 0.000 0.000 0.195 362 E C 1.755 178.298 176.600 -0.094 0.000 1.000 362 E CA 1.681 58.047 56.400 -0.056 0.000 0.803 362 E CB -0.096 29.565 29.700 -0.065 0.000 0.750 362 E HN 0.076 nan 8.360 nan 0.000 0.448 363 K N 1.235 121.554 120.400 -0.135 0.000 2.032 363 K HA -0.213 4.107 4.320 0.000 0.000 0.209 363 K C 1.954 178.422 176.600 -0.221 0.000 1.048 363 K CA 1.625 57.829 56.287 -0.138 0.000 0.927 363 K CB -0.145 32.283 32.500 -0.119 0.000 0.712 363 K HN 0.084 nan 8.250 nan 0.000 0.441 364 E N 0.105 120.132 120.200 -0.288 0.000 2.097 364 E HA -0.222 4.128 4.350 0.000 0.000 0.196 364 E C 1.794 178.253 176.600 -0.235 0.000 1.000 364 E CA 1.496 57.620 56.400 -0.460 0.000 0.804 364 E CB -0.115 29.469 29.700 -0.192 0.000 0.740 364 E HN 0.342 nan 8.360 nan 0.000 0.454 365 L N 0.162 121.313 121.223 -0.121 0.000 2.291 365 L HA -0.097 4.243 4.340 0.000 0.000 0.214 365 L C 2.501 179.322 176.870 -0.082 0.000 1.120 365 L CA 0.965 55.761 54.840 -0.073 0.000 0.799 365 L CB -0.220 41.818 42.059 -0.035 0.000 0.925 365 L HN 0.091 nan 8.230 nan 0.000 0.446 366 T N 0.147 114.637 114.554 -0.105 0.000 2.929 366 T HA -0.053 4.297 4.350 0.000 0.000 0.271 366 T C 0.706 175.344 174.700 -0.104 0.000 1.085 366 T CA 0.542 62.584 62.100 -0.097 0.000 1.125 366 T CB -0.145 68.661 68.868 -0.104 0.000 0.874 366 T HN -0.122 nan 8.240 nan 0.000 0.494 367 L N 1.771 122.913 121.223 -0.136 0.000 2.360 367 L HA 0.177 4.517 4.340 0.000 0.000 0.276 367 L C 1.083 177.897 176.870 -0.094 0.000 1.121 367 L CA 0.260 55.017 54.840 -0.137 0.000 0.845 367 L CB 0.858 42.801 42.059 -0.192 0.000 1.143 367 L HN -0.025 nan 8.230 nan 0.000 0.452 368 V N 0.478 120.338 119.914 -0.091 0.000 2.840 368 V HA 0.120 4.240 4.120 0.000 0.000 0.234 368 V C 0.953 177.002 176.094 -0.075 0.000 1.159 368 V CA 0.747 63.006 62.300 -0.069 0.000 1.194 368 V CB -0.020 31.767 31.823 -0.061 0.000 0.971 368 V HN 0.830 nan 8.190 nan 0.000 0.494 369 T N -1.017 113.471 114.554 -0.111 0.000 2.909 369 T HA 0.610 4.960 4.350 0.000 0.000 0.289 369 T C 1.301 175.873 174.700 -0.213 0.000 1.005 369 T CA 0.172 62.191 62.100 -0.134 0.000 1.084 369 T CB 1.760 70.543 68.868 -0.142 0.000 0.975 369 T HN 0.368 nan 8.240 nan 0.000 0.509 370 A N 1.206 123.911 122.820 -0.192 0.000 1.940 370 A HA -0.222 4.098 4.320 0.000 0.000 0.221 370 A C 2.253 179.345 177.584 -0.821 0.000 1.190 370 A CA 2.301 54.131 52.037 -0.346 0.000 0.647 370 A CB -1.190 17.748 19.000 -0.103 0.000 0.821 370 A HN 1.055 nan 8.150 nan 0.000 0.457 371 E N -0.372 119.430 120.200 -0.664 0.000 2.077 371 E HA -0.233 4.117 4.350 0.000 0.000 0.193 371 E C 1.908 177.977 176.600 -0.885 0.000 0.989 371 E CA 1.405 57.225 56.400 -0.966 0.000 0.800 371 E CB -0.171 29.308 29.700 -0.367 0.000 0.746 371 E HN 0.764 nan 8.360 nan 0.000 0.452 372 E N -0.197 119.710 120.200 -0.489 0.000 2.204 372 E HA -0.183 4.167 4.350 0.000 0.000 0.195 372 E C 2.087 178.509 176.600 -0.297 0.000 0.990 372 E CA 1.091 57.309 56.400 -0.303 0.000 0.821 372 E CB -0.006 29.578 29.700 -0.193 0.000 0.750 372 E HN 0.392 nan 8.360 nan 0.000 0.477 373 M N -0.084 119.243 119.600 -0.455 0.000 2.081 373 M HA -0.126 4.354 4.480 0.000 0.000 0.261 373 M C 2.335 178.423 176.300 -0.353 0.000 1.075 373 M CA 1.384 56.476 55.300 -0.346 0.000 1.133 373 M CB -0.373 32.024 32.600 -0.338 0.000 1.330 373 M HN 0.248 nan 8.290 nan 0.000 0.414 374 Y N -0.734 119.170 120.300 -0.661 0.000 2.352 374 Y HA -0.014 4.536 4.550 0.000 0.000 0.292 374 Y C 2.115 178.041 175.900 0.044 0.000 1.136 374 Y CA 1.171 59.013 58.100 -0.431 0.000 1.227 374 Y CB -2.218 35.762 38.460 -0.801 0.000 0.991 374 Y HN 0.076 nan 8.280 nan 0.000 0.545 375 T N 0.253 114.824 114.554 0.028 0.000 2.833 375 T HA -0.216 4.134 4.350 0.000 0.000 0.269 375 T C 1.444 176.257 174.700 0.189 0.000 1.054 375 T CA 1.746 63.945 62.100 0.165 0.000 1.135 375 T CB -0.597 68.283 68.868 0.021 0.000 0.869 375 T HN 0.656 nan 8.240 nan 0.000 0.466 376 Y N 1.453 121.782 120.300 0.050 0.000 2.206 376 Y HA -0.046 4.504 4.550 0.000 0.000 0.292 376 Y C 2.707 178.760 175.900 0.254 0.000 1.123 376 Y CA 1.357 59.527 58.100 0.118 0.000 1.142 376 Y CB -0.297 38.206 38.460 0.071 0.000 1.006 376 Y HN 0.084 nan 8.280 nan 0.000 0.518 377 Q N 0.003 120.040 119.800 0.396 0.000 2.135 377 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 377 Q C 2.332 178.396 176.000 0.107 0.000 0.981 377 Q CA 1.851 57.870 55.803 0.360 0.000 0.856 377 Q CB -0.608 28.457 28.738 0.545 0.000 0.902 377 Q HN 0.667 nan 8.270 nan 0.000 0.425 378 G N 0.243 109.112 108.800 0.115 0.000 2.422 378 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 378 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 378 G C 0.998 175.851 174.900 -0.077 0.000 1.146 378 G CA 0.973 46.025 45.100 -0.079 0.000 0.769 378 G HN 0.348 nan 8.290 nan 0.000 0.547 379 D N -0.639 119.770 120.400 0.015 0.000 2.144 379 D HA -0.097 4.543 4.640 0.000 0.000 0.200 379 D C 1.941 178.306 176.300 0.109 0.000 0.978 379 D CA 0.678 54.697 54.000 0.032 0.000 0.833 379 D CB -0.217 40.592 40.800 0.016 0.000 0.961 379 D HN 0.354 nan 8.370 nan 0.000 0.470 380 Y N 1.827 122.089 120.300 -0.064 0.000 2.114 380 Y HA -0.169 4.381 4.550 0.000 0.000 0.284 380 Y C 2.154 177.915 175.900 -0.231 0.000 1.143 380 Y CA 1.203 59.151 58.100 -0.252 0.000 1.135 380 Y CB -0.657 37.603 38.460 -0.333 0.000 0.980 380 Y HN -0.113 nan 8.280 nan 0.000 0.499 381 I N 0.095 120.398 120.570 -0.445 0.000 2.226 381 I HA -0.304 3.866 4.170 0.000 0.000 0.245 381 I C 2.488 178.377 176.117 -0.382 0.000 1.100 381 I CA 1.619 62.595 61.300 -0.541 0.000 1.374 381 I CB -0.555 37.155 38.000 -0.483 0.000 1.057 381 I HN 0.241 nan 8.210 nan 0.000 0.413 382 Q N 1.543 121.173 119.800 -0.283 0.000 2.062 382 Q HA -0.298 4.042 4.340 0.000 0.000 0.209 382 Q C 1.973 177.879 176.000 -0.155 0.000 0.996 382 Q CA 2.247 57.925 55.803 -0.208 0.000 0.859 382 Q CB -0.564 28.093 28.738 -0.136 0.000 0.920 382 Q HN 0.442 nan 8.270 nan 0.000 0.415 383 N N -0.721 117.906 118.700 -0.122 0.000 2.149 383 N HA -0.174 4.566 4.740 0.000 0.000 0.188 383 N C 1.762 177.175 175.510 -0.161 0.000 1.019 383 N CA 1.459 54.460 53.050 -0.082 0.000 0.857 383 N CB -0.109 38.388 38.487 0.017 0.000 0.997 383 N HN 0.331 nan 8.380 nan 0.000 0.426 384 L N 1.233 122.276 121.223 -0.299 0.000 1.988 384 L HA -0.143 4.197 4.340 0.000 0.000 0.207 384 L C 2.613 179.406 176.870 -0.129 0.000 1.071 384 L CA 1.152 55.819 54.840 -0.288 0.000 0.744 384 L CB -0.604 41.189 42.059 -0.444 0.000 0.893 384 L HN 0.243 nan 8.230 nan 0.000 0.433 385 I N -2.608 117.876 120.570 -0.143 0.000 2.454 385 I HA -0.218 3.952 4.170 0.000 0.000 0.254 385 I C 1.394 177.517 176.117 0.009 0.000 1.156 385 I CA 1.422 62.700 61.300 -0.036 0.000 1.433 385 I CB -0.527 37.477 38.000 0.007 0.000 1.082 385 I HN 0.168 nan 8.210 nan 0.000 0.432 386 D N 1.118 121.504 120.400 -0.022 0.000 2.378 386 D HA -0.022 4.618 4.640 0.000 0.000 0.222 386 D C 1.951 178.275 176.300 0.040 0.000 0.980 386 D CA 1.128 55.130 54.000 0.004 0.000 0.907 386 D CB 0.057 40.851 40.800 -0.010 0.000 0.899 386 D HN 0.533 nan 8.370 nan 0.000 0.527 387 M N -0.605 119.033 119.600 0.065 0.000 2.337 387 M HA 0.062 4.542 4.480 0.000 0.000 0.256 387 M C 0.604 176.985 176.300 0.134 0.000 1.075 387 M CA 0.254 55.621 55.300 0.111 0.000 1.024 387 M CB 0.816 33.514 32.600 0.163 0.000 1.429 387 M HN -0.103 nan 8.290 nan 0.000 0.497 388 T N -3.266 111.373 114.554 0.142 0.000 2.901 388 T HA 0.229 4.579 4.350 0.000 0.000 0.293 388 T C 0.297 175.102 174.700 0.176 0.000 1.084 388 T CA -0.769 61.443 62.100 0.186 0.000 1.008 388 T CB 1.677 70.719 68.868 0.289 0.000 1.170 388 T HN 0.193 nan 8.240 nan 0.000 0.509 389 D N -0.216 120.314 120.400 0.216 0.000 2.392 389 D HA -0.093 4.547 4.640 0.000 0.000 0.228 389 D C 0.302 176.679 176.300 0.129 0.000 1.003 389 D CA -0.160 53.941 54.000 0.168 0.000 0.917 389 D CB -0.844 40.053 40.800 0.163 0.000 0.890 389 D HN 0.602 nan 8.370 nan 0.000 0.532 390 Y N 2.199 122.448 120.300 -0.086 0.000 2.721 390 Y HA 0.136 4.686 4.550 0.000 0.000 0.329 390 Y C -1.899 173.883 175.900 -0.196 0.000 1.211 390 Y CA -1.949 55.869 58.100 -0.470 0.000 1.512 390 Y CB 0.239 38.246 38.460 -0.754 0.000 1.249 390 Y HN -0.105 nan 8.280 nan 0.000 0.549 391 P HA -0.040 nan 4.420 nan 0.000 0.261 391 P C -0.751 176.510 177.300 -0.066 0.000 1.183 391 P CA 0.217 63.135 63.100 -0.303 0.000 0.761 391 P CB 0.400 31.865 31.700 -0.392 0.000 0.785 392 S N 3.782 119.494 115.700 0.020 0.000 2.593 392 S HA 0.667 5.137 4.470 0.000 0.000 0.269 392 S C -0.275 174.420 174.600 0.158 0.000 1.334 392 S CA -0.284 57.955 58.200 0.065 0.000 1.015 392 S CB -0.113 63.079 63.200 -0.013 0.000 0.912 392 S HN 0.403 nan 8.310 nan 0.000 0.541 393 F N -1.235 118.723 119.950 0.013 0.000 2.711 393 F HA 0.574 5.101 4.527 0.000 0.000 0.313 393 F C -0.972 174.852 175.800 0.039 0.000 1.141 393 F CA -1.404 56.610 58.000 0.022 0.000 0.941 393 F CB 0.583 39.605 39.000 0.036 0.000 1.349 393 F HN 0.451 nan 8.300 nan 0.000 0.464 394 D N 1.850 122.357 120.400 0.178 0.000 2.359 394 D HA 0.248 4.888 4.640 0.000 0.000 0.250 394 D C 0.895 177.228 176.300 0.054 0.000 1.264 394 D CA 0.414 54.451 54.000 0.063 0.000 0.911 394 D CB 0.543 41.407 40.800 0.105 0.000 1.056 394 D HN 0.654 nan 8.370 nan 0.000 0.499 395 I N 5.148 125.646 120.570 -0.119 0.000 2.233 395 I HA -0.102 4.068 4.170 0.000 0.000 0.243 395 I C -0.758 175.437 176.117 0.130 0.000 1.093 395 I CA 0.307 61.592 61.300 -0.025 0.000 1.380 395 I CB -0.617 37.272 38.000 -0.184 0.000 1.067 395 I HN 0.340 nan 8.210 nan 0.000 0.413 396 P HA -0.224 nan 4.420 nan 0.000 0.216 396 P C 1.310 178.679 177.300 0.115 0.000 1.150 396 P CA 1.910 65.072 63.100 0.104 0.000 0.843 396 P CB -0.047 31.690 31.700 0.062 0.000 0.787 397 A N -1.481 121.399 122.820 0.100 0.000 2.014 397 A HA -0.100 4.220 4.320 0.000 0.000 0.218 397 A C 2.110 179.740 177.584 0.077 0.000 1.163 397 A CA 1.878 53.968 52.037 0.089 0.000 0.652 397 A CB -1.589 17.461 19.000 0.083 0.000 0.808 397 A HN 0.160 nan 8.150 nan 0.000 0.449 398 T N 0.825 115.454 114.554 0.125 0.000 2.812 398 T HA -0.112 4.238 4.350 0.000 0.000 0.264 398 T C 1.814 176.521 174.700 0.012 0.000 1.042 398 T CA 1.237 63.366 62.100 0.048 0.000 1.140 398 T CB -0.378 68.635 68.868 0.243 0.000 0.870 398 T HN 0.487 nan 8.240 nan 0.000 0.445 399 N N 1.693 120.523 118.700 0.217 0.000 2.037 399 N HA -0.121 4.619 4.740 0.000 0.000 0.196 399 N C 1.849 177.447 175.510 0.146 0.000 1.034 399 N CA 1.098 54.314 53.050 0.276 0.000 0.861 399 N CB -0.269 38.450 38.487 0.386 0.000 1.039 399 N HN 0.312 nan 8.380 nan 0.000 0.427 400 K N 0.447 120.919 120.400 0.119 0.000 2.059 400 K HA -0.085 4.235 4.320 0.000 0.000 0.212 400 K C 2.042 178.653 176.600 0.018 0.000 1.050 400 K CA 1.467 57.805 56.287 0.085 0.000 0.927 400 K CB -0.982 31.568 32.500 0.084 0.000 0.714 400 K HN 0.324 nan 8.250 nan 0.000 0.447 401 T N 1.178 115.688 114.554 -0.074 0.000 2.788 401 T HA -0.103 4.247 4.350 0.000 0.000 0.268 401 T C 1.784 176.299 174.700 -0.309 0.000 1.044 401 T CA 1.081 63.063 62.100 -0.198 0.000 1.139 401 T CB -0.296 68.362 68.868 -0.350 0.000 0.867 401 T HN 0.030 nan 8.240 nan 0.000 0.454 402 F N 1.008 120.754 119.950 -0.340 0.000 2.134 402 F HA 0.009 4.536 4.527 0.000 0.000 0.299 402 F C 2.117 177.825 175.800 -0.154 0.000 1.097 402 F CA 0.269 58.029 58.000 -0.400 0.000 1.264 402 F CB -0.950 37.360 39.000 -1.151 0.000 1.001 402 F HN 0.059 nan 8.300 nan 0.000 0.479 403 L N 0.467 121.700 121.223 0.016 0.000 2.012 403 L HA -0.228 4.112 4.340 0.000 0.000 0.210 403 L C 2.138 178.942 176.870 -0.110 0.000 1.073 403 L CA 1.907 56.766 54.840 0.032 0.000 0.748 403 L CB -0.931 41.181 42.059 0.088 0.000 0.891 403 L HN 0.191 nan 8.230 nan 0.000 0.431 404 E N -1.491 118.703 120.200 -0.011 0.000 2.058 404 E HA -0.304 4.046 4.350 0.000 0.000 0.194 404 E C 1.849 178.356 176.600 -0.155 0.000 0.997 404 E CA 1.627 57.993 56.400 -0.057 0.000 0.801 404 E CB -0.560 29.214 29.700 0.123 0.000 0.746 404 E HN 0.703 nan 8.360 nan 0.000 0.450 405 W N 2.396 123.612 121.300 -0.140 0.000 2.318 405 W HA -0.244 4.416 4.660 0.000 0.000 0.313 405 W C 1.905 178.420 176.519 -0.006 0.000 1.221 405 W CA 1.463 58.816 57.345 0.013 0.000 1.266 405 W CB -0.122 29.317 29.460 -0.036 0.000 1.150 405 W HN -0.171 nan 8.180 nan 0.000 0.496 406 K N 0.021 120.285 120.400 -0.227 0.000 2.020 406 K HA -0.233 4.087 4.320 0.000 0.000 0.212 406 K C 1.925 178.357 176.600 -0.281 0.000 1.050 406 K CA 2.398 58.435 56.287 -0.415 0.000 0.929 406 K CB -1.443 30.915 32.500 -0.236 0.000 0.714 406 K HN 0.511 nan 8.250 nan 0.000 0.443 407 H N -1.239 117.735 119.070 -0.160 0.000 2.353 407 H HA -0.077 4.479 4.556 0.000 0.000 0.300 407 H C 2.062 177.327 175.328 -0.105 0.000 1.090 407 H CA 1.556 57.522 56.048 -0.136 0.000 1.327 407 H CB -0.122 29.563 29.762 -0.128 0.000 1.383 407 H HN 0.500 nan 8.280 nan 0.000 0.508 408 H N 0.190 119.265 119.070 0.008 0.000 2.421 408 H HA -0.079 4.477 4.556 0.000 0.000 0.298 408 H C 2.033 177.289 175.328 -0.119 0.000 1.087 408 H CA 0.781 56.756 56.048 -0.121 0.000 1.330 408 H CB 0.250 29.899 29.762 -0.189 0.000 1.388 408 H HN 0.259 nan 8.280 nan 0.000 0.526 409 K N 0.652 120.955 120.400 -0.162 0.000 2.076 409 K HA -0.075 4.245 4.320 0.000 0.000 0.204 409 K C 2.119 178.574 176.600 -0.241 0.000 1.051 409 K CA 0.613 56.641 56.287 -0.433 0.000 0.949 409 K CB 0.116 32.098 32.500 -0.863 0.000 0.726 409 K HN 0.117 nan 8.250 nan 0.000 0.443 410 K N 1.313 121.692 120.400 -0.035 0.000 2.057 410 K HA -0.179 4.141 4.320 0.000 0.000 0.207 410 K C 1.833 178.434 176.600 0.003 0.000 1.049 410 K CA 1.488 57.812 56.287 0.062 0.000 0.931 410 K CB 0.113 32.636 32.500 0.038 0.000 0.714 410 K HN 0.127 nan 8.250 nan 0.000 0.440 411 E N 0.223 120.432 120.200 0.014 0.000 2.033 411 E HA -0.181 4.169 4.350 0.000 0.000 0.199 411 E C 0.328 176.921 176.600 -0.012 0.000 1.011 411 E CA 1.144 57.556 56.400 0.020 0.000 0.815 411 E CB 0.042 29.792 29.700 0.082 0.000 0.755 411 E HN 0.097 nan 8.360 nan 0.000 0.451 412 N N -0.937 117.753 118.700 -0.017 0.000 2.616 412 N HA 0.012 4.752 4.740 0.000 0.000 0.281 412 N C -0.454 174.999 175.510 -0.095 0.000 1.145 412 N CA -0.200 52.813 53.050 -0.062 0.000 0.919 412 N CB 0.932 39.416 38.487 -0.004 0.000 1.509 412 N HN -0.026 nan 8.380 nan 0.000 0.537 413 I N 2.813 123.216 120.570 -0.279 0.000 2.567 413 I HA 0.011 4.181 4.170 0.000 0.000 0.257 413 I C 1.228 177.290 176.117 -0.092 0.000 1.184 413 I CA 1.316 62.379 61.300 -0.396 0.000 1.451 413 I CB 0.096 37.556 38.000 -0.901 0.000 1.089 413 I HN 0.651 nan 8.210 nan 0.000 0.441 414 M N -0.926 118.633 119.600 -0.069 0.000 2.441 414 M HA 0.169 4.649 4.480 0.000 0.000 0.244 414 M C 1.354 177.636 176.300 -0.031 0.000 1.122 414 M CA 0.807 56.108 55.300 0.002 0.000 1.041 414 M CB -0.910 31.779 32.600 0.149 0.000 1.438 414 M HN 0.421 nan 8.290 nan 0.000 0.484 415 T N -3.511 111.026 114.554 -0.027 0.000 3.170 415 T HA 0.126 4.476 4.350 0.000 0.000 0.288 415 T C 1.090 175.780 174.700 -0.016 0.000 0.992 415 T CA -0.491 61.594 62.100 -0.025 0.000 0.909 415 T CB -0.926 67.975 68.868 0.055 0.000 1.133 415 T HN 0.236 nan 8.240 nan 0.000 0.530 416 F N 2.012 121.892 119.950 -0.117 0.000 2.333 416 F HA 0.287 4.815 4.527 0.000 0.000 0.300 416 F C 1.890 177.589 175.800 -0.168 0.000 1.083 416 F CA 0.171 58.135 58.000 -0.060 0.000 1.395 416 F CB -0.486 38.446 39.000 -0.114 0.000 1.056 416 F HN -0.003 nan 8.300 nan 0.000 0.529 417 R N 0.594 120.388 120.500 -1.177 0.000 2.323 417 R HA -0.025 4.315 4.340 0.000 0.000 0.198 417 R C 0.621 176.772 176.300 -0.248 0.000 0.988 417 R CA 0.653 56.004 56.100 -1.248 0.000 1.041 417 R CB -0.381 29.155 30.300 -1.273 0.000 0.926 417 R HN 0.399 nan 8.270 nan 0.000 0.476 418 D N -0.670 119.693 120.400 -0.062 0.000 2.367 418 D HA 0.020 4.660 4.640 0.000 0.000 0.207 418 D C 0.475 176.743 176.300 -0.053 0.000 1.034 418 D CA 0.382 54.390 54.000 0.012 0.000 0.861 418 D CB 0.285 41.056 40.800 -0.049 0.000 0.943 418 D HN 0.290 nan 8.370 nan 0.000 0.515 419 H N 0.423 119.477 119.070 -0.027 0.000 2.660 419 H HA 0.369 4.925 4.556 0.000 0.000 0.374 419 H C 0.166 175.432 175.328 -0.104 0.000 1.291 419 H CA 0.335 56.296 56.048 -0.144 0.000 1.437 419 H CB 1.085 30.596 29.762 -0.418 0.000 1.509 419 H HN -0.157 nan 8.280 nan 0.000 0.614 420 S N -0.103 115.414 115.700 -0.305 0.000 2.564 420 S HA 0.507 4.977 4.470 0.000 0.000 0.274 420 S C -1.442 172.769 174.600 -0.649 0.000 1.124 420 S CA -0.783 57.213 58.200 -0.340 0.000 0.869 420 S CB 1.502 64.633 63.200 -0.115 0.000 1.105 420 S HN 0.471 nan 8.310 nan 0.000 0.472 421 Y N 0.323 120.643 120.300 0.032 0.000 2.638 421 Y HA 0.617 5.167 4.550 0.000 0.000 0.339 421 Y C 0.146 176.031 175.900 -0.026 0.000 1.084 421 Y CA -1.549 56.559 58.100 0.014 0.000 1.068 421 Y CB 1.206 39.650 38.460 -0.027 0.000 1.294 421 Y HN 0.649 nan 8.280 nan 0.000 0.480 422 R N 0.195 120.776 120.500 0.135 0.000 2.349 422 R HA 0.574 4.914 4.340 0.000 0.000 0.299 422 R C -0.231 176.095 176.300 0.043 0.000 1.027 422 R CA -0.667 55.472 56.100 0.065 0.000 0.958 422 R CB 1.582 31.916 30.300 0.056 0.000 1.047 422 R HN 0.614 nan 8.270 nan 0.000 0.468 423 S N 3.275 118.990 115.700 0.026 0.000 2.546 423 S HA 0.022 4.492 4.470 0.000 0.000 0.290 423 S C 1.061 175.680 174.600 0.031 0.000 1.290 423 S CA -0.706 57.508 58.200 0.022 0.000 1.069 423 S CB 0.316 63.541 63.200 0.042 0.000 0.846 423 S HN 0.635 nan 8.310 nan 0.000 0.495 424 L N 4.887 126.127 121.223 0.029 0.000 2.591 424 L HA 0.113 4.453 4.340 0.000 0.000 0.228 424 L C 1.580 178.492 176.870 0.070 0.000 1.133 424 L CA 0.550 55.430 54.840 0.068 0.000 0.880 424 L CB -1.197 40.935 42.059 0.122 0.000 1.033 424 L HN 0.701 nan 8.230 nan 0.000 0.450 425 M N -0.667 118.952 119.600 0.032 0.000 2.556 425 M HA 0.050 4.530 4.480 0.000 0.000 0.264 425 M C 2.152 178.469 176.300 0.027 0.000 1.163 425 M CA 1.488 56.799 55.300 0.019 0.000 1.186 425 M CB -1.193 31.396 32.600 -0.018 0.000 1.321 425 M HN 0.322 nan 8.290 nan 0.000 0.485 426 T N -3.326 111.247 114.554 0.032 0.000 3.023 426 T HA 0.403 4.753 4.350 0.000 0.000 0.249 426 T C 1.600 176.319 174.700 0.031 0.000 1.050 426 T CA 1.168 63.286 62.100 0.031 0.000 1.088 426 T CB 0.416 69.305 68.868 0.035 0.000 0.946 426 T HN 0.498 nan 8.240 nan 0.000 0.480 427 G N 1.694 110.516 108.800 0.035 0.000 2.284 427 G HA2 -0.265 3.695 3.960 0.000 0.000 0.230 427 G HA3 -0.265 3.695 3.960 0.000 0.000 0.230 427 G C 0.490 175.408 174.900 0.031 0.000 1.021 427 G CA 0.433 45.554 45.100 0.034 0.000 0.619 427 G HN 1.307 nan 8.290 nan 0.000 0.510 428 T N -0.347 114.224 114.554 0.028 0.000 2.928 428 T HA 0.520 4.870 4.350 0.000 0.000 0.305 428 T C 0.588 175.300 174.700 0.019 0.000 1.035 428 T CA 0.610 62.723 62.100 0.022 0.000 1.145 428 T CB 1.410 70.291 68.868 0.021 0.000 0.963 428 T HN 0.836 nan 8.240 nan 0.000 0.545 429 M N 3.307 122.916 119.600 0.015 0.000 2.233 429 M HA 0.535 5.015 4.480 0.000 0.000 0.350 429 M C 0.089 176.385 176.300 -0.006 0.000 1.176 429 M CA -0.281 55.025 55.300 0.009 0.000 1.150 429 M CB 0.209 32.813 32.600 0.007 0.000 1.530 429 M HN 0.921 nan 8.290 nan 0.000 0.459 430 A N 6.902 129.713 122.820 -0.016 0.000 2.327 430 A HA 0.721 5.041 4.320 0.000 0.000 0.283 430 A C -2.431 175.132 177.584 -0.034 0.000 1.127 430 A CA -1.392 50.623 52.037 -0.035 0.000 0.810 430 A CB -0.597 18.371 19.000 -0.053 0.000 1.066 430 A HN 0.714 nan 8.150 nan 0.000 0.492 431 P HA 0.142 nan 4.420 nan 0.000 0.272 431 P C -0.352 176.935 177.300 -0.022 0.000 1.230 431 P CA -0.287 62.794 63.100 -0.031 0.000 0.788 431 P CB 0.589 32.268 31.700 -0.035 0.000 0.949 432 K N 0.551 120.938 120.400 -0.021 0.000 2.286 432 K HA 0.015 4.335 4.320 0.000 0.000 0.256 432 K C 0.498 177.111 176.600 0.022 0.000 0.999 432 K CA 0.045 56.332 56.287 -0.001 0.000 0.908 432 K CB -0.019 32.465 32.500 -0.025 0.000 0.981 432 K HN 0.556 nan 8.250 nan 0.000 0.500 433 H N 0.348 119.378 119.070 -0.067 0.000 2.482 433 H HA 0.096 4.652 4.556 0.000 0.000 0.344 433 H C 0.731 175.982 175.328 -0.128 0.000 1.151 433 H CA -0.118 55.829 56.048 -0.168 0.000 1.300 433 H CB 0.909 30.585 29.762 -0.142 0.000 1.494 433 H HN 0.741 nan 8.280 nan 0.000 0.542 434 H N 0.295 118.912 119.070 -0.754 0.000 2.518 434 H HA 0.079 4.635 4.556 0.000 0.000 0.292 434 H C -0.440 174.681 175.328 -0.344 0.000 1.068 434 H CA 1.015 56.763 56.048 -0.500 0.000 1.275 434 H CB -0.230 29.261 29.762 -0.451 0.000 1.375 434 H HN 0.345 nan 8.280 nan 0.000 0.563 435 T N 1.610 116.018 114.554 -0.243 0.000 2.952 435 T HA 0.379 4.729 4.350 0.000 0.000 0.305 435 T C -2.866 171.929 174.700 0.159 0.000 1.064 435 T CA -1.528 60.612 62.100 0.067 0.000 1.008 435 T CB 2.560 71.544 68.868 0.194 0.000 1.078 435 T HN -0.010 nan 8.240 nan 0.000 0.459 436 P HA 0.133 nan 4.420 nan 0.000 0.272 436 P C 0.148 177.531 177.300 0.138 0.000 1.230 436 P CA -0.584 62.590 63.100 0.123 0.000 0.788 436 P CB 0.841 32.574 31.700 0.055 0.000 0.949 437 W N 2.867 124.139 121.300 -0.047 0.000 2.315 437 W HA -0.221 4.439 4.660 0.000 0.000 0.323 437 W C 1.920 178.297 176.519 -0.236 0.000 1.233 437 W CA 1.345 58.542 57.345 -0.247 0.000 1.267 437 W CB -0.931 28.276 29.460 -0.423 0.000 1.160 437 W HN 0.307 nan 8.180 nan 0.000 0.474 438 I N 0.917 121.345 120.570 -0.236 0.000 2.530 438 I HA -0.293 3.877 4.170 0.000 0.000 0.257 438 I C 1.453 177.273 176.117 -0.494 0.000 1.179 438 I CA 2.196 63.212 61.300 -0.474 0.000 1.440 438 I CB -0.407 37.532 38.000 -0.101 0.000 1.087 438 I HN 0.015 nan 8.210 nan 0.000 0.440 439 D N 0.621 120.834 120.400 -0.311 0.000 2.388 439 D HA 0.228 4.868 4.640 0.000 0.000 0.208 439 D C 1.075 177.272 176.300 -0.173 0.000 1.035 439 D CA 0.531 54.397 54.000 -0.222 0.000 0.875 439 D CB 0.149 40.888 40.800 -0.102 0.000 0.984 439 D HN 0.337 nan 8.370 nan 0.000 0.508 440 A N 1.514 124.258 122.820 -0.126 0.000 2.785 440 A HA 0.113 4.433 4.320 0.000 0.000 0.294 440 A C 1.008 178.590 177.584 -0.002 0.000 1.597 440 A CA -0.061 52.028 52.037 0.086 0.000 1.283 440 A CB -0.322 18.938 19.000 0.433 0.000 1.088 440 A HN 0.004 nan 8.150 nan 0.000 0.568 441 L N 0.817 122.017 121.223 -0.040 0.000 2.307 441 L HA 0.109 4.449 4.340 0.000 0.000 0.211 441 L C 0.800 177.760 176.870 0.151 0.000 1.099 441 L CA 1.027 55.811 54.840 -0.095 0.000 0.816 441 L CB -0.336 41.615 42.059 -0.180 0.000 0.952 441 L HN 0.640 nan 8.230 nan 0.000 0.455 442 D N -0.165 120.361 120.400 0.210 0.000 2.280 442 D HA 0.052 4.692 4.640 0.000 0.000 0.243 442 D C 0.310 176.832 176.300 0.371 0.000 1.129 442 D CA -0.135 54.026 54.000 0.268 0.000 0.848 442 D CB 1.226 42.150 40.800 0.206 0.000 1.107 442 D HN 0.180 nan 8.370 nan 0.000 0.471 443 D N 0.962 121.603 120.400 0.402 0.000 2.340 443 D HA -0.034 4.606 4.640 0.000 0.000 0.217 443 D C 0.361 176.786 176.300 0.208 0.000 1.081 443 D CA -0.318 53.915 54.000 0.388 0.000 0.842 443 D CB -0.356 40.730 40.800 0.476 0.000 0.934 443 D HN 0.175 nan 8.370 nan 0.000 0.511 444 S N 0.324 116.147 115.700 0.205 0.000 2.576 444 S HA 0.078 4.548 4.470 0.000 0.000 0.276 444 S C 1.384 176.086 174.600 0.171 0.000 1.339 444 S CA -0.908 57.394 58.200 0.169 0.000 1.039 444 S CB 1.339 64.638 63.200 0.163 0.000 0.902 444 S HN 0.106 nan 8.310 nan 0.000 0.516 445 L N 1.839 123.163 121.223 0.168 0.000 1.978 445 L HA -0.174 4.166 4.340 0.000 0.000 0.218 445 L C 2.368 179.366 176.870 0.212 0.000 1.075 445 L CA 2.765 57.718 54.840 0.188 0.000 0.767 445 L CB -1.761 40.432 42.059 0.224 0.000 0.890 445 L HN 1.125 nan 8.230 nan 0.000 0.434 446 E N -0.421 119.891 120.200 0.186 0.000 2.048 446 E HA -0.274 4.076 4.350 0.000 0.000 0.202 446 E C 2.053 178.758 176.600 0.176 0.000 1.021 446 E CA 1.849 58.346 56.400 0.163 0.000 0.825 446 E CB -0.112 29.669 29.700 0.134 0.000 0.756 446 E HN 0.637 nan 8.360 nan 0.000 0.454 447 A N -0.133 122.805 122.820 0.196 0.000 1.978 447 A HA -0.208 4.112 4.320 0.000 0.000 0.220 447 A C 2.004 179.803 177.584 0.358 0.000 1.170 447 A CA 1.573 53.749 52.037 0.232 0.000 0.636 447 A CB -0.772 18.370 19.000 0.235 0.000 0.810 447 A HN 0.617 nan 8.150 nan 0.000 0.448 448 Y N -0.592 119.816 120.300 0.180 0.000 2.420 448 Y HA 0.173 4.723 4.550 0.000 0.000 0.292 448 Y C 1.734 177.734 175.900 0.168 0.000 1.119 448 Y CA 1.107 59.301 58.100 0.157 0.000 1.229 448 Y CB 0.097 38.491 38.460 -0.109 0.000 1.026 448 Y HN 0.179 nan 8.280 nan 0.000 0.554 449 L N -0.546 120.806 121.223 0.215 0.000 2.513 449 L HA 0.051 4.391 4.340 0.000 0.000 0.222 449 L C 1.784 178.703 176.870 0.081 0.000 1.096 449 L CA 0.506 55.408 54.840 0.104 0.000 0.857 449 L CB -0.303 41.838 42.059 0.137 0.000 1.026 449 L HN 0.229 nan 8.230 nan 0.000 0.469 450 S N 0.012 115.773 115.700 0.102 0.000 2.298 450 S HA 0.037 4.507 4.470 0.000 0.000 0.245 450 S C 0.081 174.680 174.600 -0.001 0.000 1.230 450 S CA 0.017 58.239 58.200 0.037 0.000 1.009 450 S CB 0.619 63.828 63.200 0.016 0.000 1.019 450 S HN 0.325 nan 8.310 nan 0.000 0.459 451 D N -0.641 119.675 120.400 -0.140 0.000 2.714 451 D HA 0.318 4.958 4.640 0.000 0.000 0.264 451 D C -0.661 175.351 176.300 -0.480 0.000 1.231 451 D CA -0.486 53.316 54.000 -0.329 0.000 0.802 451 D CB -0.039 40.684 40.800 -0.129 0.000 1.319 451 D HN 0.474 nan 8.370 nan 0.000 0.528 452 K N 0.000 119.966 120.400 -0.723 0.000 2.780 452 K HA 0.000 4.320 4.320 0.000 0.000 0.191 452 K CA 0.000 56.022 56.287 -0.442 0.000 0.838 452 K CB 0.000 32.343 32.500 -0.261 0.000 1.064 452 K HN 0.000 nan 8.250 nan 0.000 0.543