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 2xlr_1_D DATA FIRST_RESID 5 DATA SEQUENCE SMATRIAILG AGPSGMAQLR AFQSAQEKGA EIPELVCFEK QADWGGQWNY DATA SEQUENCE TWRTGLDENG EPVHSSMYRY LWSDGPKECL EFADYTFDEH FGKPIASYPP DATA SEQUENCE REVLWDYIKG RVEKAGVRKY IRFNTAVRHV EFNEDSQTFT VTVQDHTTDT DATA SEQUENCE IYSAAFDYVV CCTGHFSTPY VPEFEGFEKF GGRILHAHDF RDALEFKDKT DATA SEQUENCE VLLVGSSYSA EDIGSQCYKY GAKKLISCYR TAPMGYKWPE NWDERPNLVR DATA SEQUENCE VDTENAYFAD GSSEKVDAII LCTGYIHHFP FLNDDLRLVT NNRLWPLNLY DATA SEQUENCE KGVVWEDNPK FFYIGMQDQW YSFNMFDAQA WYARDVIMGR LPLPSKEEMK DATA SEQUENCE ADSMAWREKE LTLVTAEEMY TYQGDYIQNL IDMTDYPSFD IPATNKTFLE DATA SEQUENCE WKHHKKENIM TFRDHSYRSL MTGTMAPKHH TPWIDALDDS LEAYLSD 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.600 174.600 -0.001 0.000 1.055 5 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 5 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 6 M N 1.945 121.545 119.600 -0.001 0.000 2.226 6 M HA 0.365 4.845 4.480 -0.000 0.000 0.324 6 M C 1.422 177.733 176.300 0.018 0.000 1.112 6 M CA 0.407 55.715 55.300 0.013 0.000 1.176 6 M CB 0.885 33.496 32.600 0.017 0.000 1.430 6 M HN 0.430 nan 8.290 nan 0.000 0.462 7 A N 1.003 123.841 122.820 0.030 0.000 2.019 7 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 7 A C 1.089 178.697 177.584 0.040 0.000 1.164 7 A CA 1.704 53.758 52.037 0.028 0.000 0.644 7 A CB -1.166 17.852 19.000 0.031 0.000 0.805 7 A HN 0.875 nan 8.150 nan 0.000 0.449 8 T N -1.852 112.746 114.554 0.075 0.000 2.900 8 T HA 0.417 4.767 4.350 -0.000 0.000 0.307 8 T C -0.030 174.720 174.700 0.083 0.000 1.065 8 T CA -0.343 61.829 62.100 0.119 0.000 1.105 8 T CB 0.790 69.803 68.868 0.242 0.000 0.979 8 T HN 0.383 nan 8.240 nan 0.000 0.544 9 R N 1.482 122.062 120.500 0.133 0.000 2.534 9 R HA 0.580 4.920 4.340 -0.000 0.000 0.301 9 R C -1.002 175.493 176.300 0.325 0.000 0.961 9 R CA -0.872 55.317 56.100 0.149 0.000 0.871 9 R CB 0.933 31.256 30.300 0.037 0.000 1.170 9 R HN 0.559 nan 8.270 nan 0.000 0.446 10 I N 2.565 123.259 120.570 0.206 0.000 2.474 10 I HA 0.464 4.633 4.170 -0.000 0.000 0.294 10 I C -0.079 175.960 176.117 -0.129 0.000 1.005 10 I CA -1.038 60.303 61.300 0.068 0.000 1.113 10 I CB 1.611 39.463 38.000 -0.247 0.000 1.289 10 I HN 0.672 nan 8.210 nan 0.000 0.436 11 A N 7.433 129.970 122.820 -0.472 0.000 2.304 11 A HA 0.825 5.145 4.320 -0.000 0.000 0.323 11 A C -0.445 176.845 177.584 -0.490 0.000 1.195 11 A CA -0.448 51.103 52.037 -0.810 0.000 0.826 11 A CB 0.608 18.770 19.000 -1.397 0.000 1.184 11 A HN 0.625 nan 8.150 nan 0.000 0.496 12 I N 2.959 123.281 120.570 -0.414 0.000 2.378 12 I HA 0.286 4.455 4.170 -0.000 0.000 0.291 12 I C -0.787 175.192 176.117 -0.230 0.000 0.992 12 I CA -0.336 60.784 61.300 -0.301 0.000 1.154 12 I CB 1.632 39.478 38.000 -0.257 0.000 1.315 12 I HN 0.495 nan 8.210 nan 0.000 0.448 13 L N 6.479 127.585 121.223 -0.195 0.000 2.262 13 L HA 0.776 5.116 4.340 -0.000 0.000 0.288 13 L C 0.424 177.232 176.870 -0.105 0.000 1.035 13 L CA -0.555 54.196 54.840 -0.149 0.000 0.820 13 L CB 0.893 42.820 42.059 -0.220 0.000 1.204 13 L HN 0.877 nan 8.230 nan 0.000 0.424 14 G N 2.540 111.288 108.800 -0.087 0.000 2.788 14 G HA2 0.134 4.094 3.960 -0.000 0.000 0.686 14 G HA3 0.134 4.094 3.960 -0.000 0.000 0.686 14 G C -0.333 174.549 174.900 -0.030 0.000 1.147 14 G CA -0.296 44.769 45.100 -0.058 0.000 0.755 14 G HN 0.923 nan 8.290 nan 0.000 0.634 15 A N 1.220 124.057 122.820 0.029 0.000 2.705 15 A HA 0.805 5.125 4.320 -0.000 0.000 0.294 15 A C 1.242 178.958 177.584 0.220 0.000 1.039 15 A CA 1.130 53.247 52.037 0.133 0.000 1.005 15 A CB -0.118 19.000 19.000 0.196 0.000 1.192 15 A HN 2.199 nan 8.150 nan 0.000 0.513 16 G N -0.036 108.854 108.800 0.150 0.000 2.509 16 G HA2 0.444 4.403 3.960 -0.000 0.000 0.269 16 G HA3 0.444 4.403 3.960 -0.000 0.000 0.269 16 G C -1.375 173.630 174.900 0.176 0.000 1.416 16 G CA -1.047 44.182 45.100 0.215 0.000 1.052 16 G HN 0.055 nan 8.290 nan 0.000 0.542 17 P HA -0.081 nan 4.420 nan 0.000 0.216 17 P C 2.256 179.661 177.300 0.175 0.000 1.153 17 P CA 1.810 65.064 63.100 0.257 0.000 0.858 17 P CB 0.099 32.151 31.700 0.585 0.000 0.789 18 S N -0.785 114.885 115.700 -0.050 0.000 2.368 18 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 18 S C 2.179 176.789 174.600 0.017 0.000 1.030 18 S CA 1.600 59.746 58.200 -0.090 0.000 0.999 18 S CB -1.394 61.648 63.200 -0.262 0.000 0.844 18 S HN 0.280 nan 8.310 nan 0.000 0.459 19 G N 1.013 109.819 108.800 0.011 0.000 2.403 19 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 19 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 19 G C 1.384 176.298 174.900 0.022 0.000 1.154 19 G CA 0.529 45.630 45.100 0.002 0.000 0.784 19 G HN 0.379 nan 8.290 nan 0.000 0.538 20 M N 0.926 120.553 119.600 0.045 0.000 2.080 20 M HA -0.006 4.474 4.480 -0.000 0.000 0.260 20 M C 3.013 179.322 176.300 0.015 0.000 1.068 20 M CA 1.507 56.811 55.300 0.006 0.000 1.109 20 M CB -0.188 32.365 32.600 -0.079 0.000 1.342 20 M HN 0.294 nan 8.290 nan 0.000 0.405 21 A N -0.533 122.342 122.820 0.091 0.000 1.940 21 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 21 A C 1.994 179.630 177.584 0.087 0.000 1.176 21 A CA 2.011 54.150 52.037 0.170 0.000 0.631 21 A CB -0.688 18.494 19.000 0.303 0.000 0.814 21 A HN 0.484 nan 8.150 nan 0.000 0.446 22 Q N -0.262 119.556 119.800 0.029 0.000 2.123 22 Q HA 0.052 4.391 4.340 -0.000 0.000 0.199 22 Q C 1.839 177.826 176.000 -0.023 0.000 0.966 22 Q CA 1.297 57.082 55.803 -0.030 0.000 0.845 22 Q CB -0.436 28.282 28.738 -0.034 0.000 0.907 22 Q HN 0.654 nan 8.270 nan 0.000 0.439 23 L N -0.041 121.165 121.223 -0.028 0.000 2.046 23 L HA -0.149 4.190 4.340 -0.000 0.000 0.208 23 L C 2.595 179.425 176.870 -0.067 0.000 1.077 23 L CA 1.719 56.525 54.840 -0.055 0.000 0.747 23 L CB -0.428 41.623 42.059 -0.012 0.000 0.896 23 L HN 0.234 nan 8.230 nan 0.000 0.432 24 R N 0.541 120.997 120.500 -0.073 0.000 2.115 24 R HA -0.133 4.207 4.340 -0.000 0.000 0.230 24 R C 2.229 178.347 176.300 -0.303 0.000 1.111 24 R CA 1.332 57.376 56.100 -0.094 0.000 0.976 24 R CB -0.258 30.023 30.300 -0.033 0.000 0.870 24 R HN 0.281 nan 8.270 nan 0.000 0.445 25 A N 0.351 122.815 122.820 -0.592 0.000 1.877 25 A HA -0.095 4.224 4.320 -0.000 0.000 0.216 25 A C 1.922 178.953 177.584 -0.921 0.000 1.186 25 A CA 1.199 52.416 52.037 -1.366 0.000 0.620 25 A CB -0.740 17.504 19.000 -1.261 0.000 0.822 25 A HN 0.406 nan 8.150 nan 0.000 0.443 26 F N 0.005 119.630 119.950 -0.541 0.000 2.171 26 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 26 F C 2.687 178.304 175.800 -0.305 0.000 1.090 26 F CA 1.760 59.513 58.000 -0.412 0.000 1.293 26 F CB -0.235 38.527 39.000 -0.397 0.000 1.013 26 F HN 0.287 nan 8.300 nan 0.000 0.486 27 Q N 0.145 119.901 119.800 -0.074 0.000 2.050 27 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 27 Q C 2.327 178.290 176.000 -0.060 0.000 0.980 27 Q CA 1.903 57.686 55.803 -0.033 0.000 0.840 27 Q CB -0.410 28.330 28.738 0.003 0.000 0.898 27 Q HN 0.307 nan 8.270 nan 0.000 0.424 28 S N 0.427 116.056 115.700 -0.119 0.000 2.370 28 S HA -0.166 4.304 4.470 -0.000 0.000 0.226 28 S C 1.940 176.498 174.600 -0.071 0.000 1.033 28 S CA 1.260 59.426 58.200 -0.057 0.000 1.011 28 S CB -0.349 62.846 63.200 -0.008 0.000 0.852 28 S HN 0.583 nan 8.310 nan 0.000 0.457 29 A N 0.766 123.489 122.820 -0.162 0.000 1.908 29 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 29 A C 2.076 179.629 177.584 -0.051 0.000 1.181 29 A CA 1.803 53.767 52.037 -0.122 0.000 0.627 29 A CB -0.650 18.234 19.000 -0.194 0.000 0.818 29 A HN 0.599 nan 8.150 nan 0.000 0.445 30 Q N -0.915 118.865 119.800 -0.034 0.000 2.123 30 Q HA -0.204 4.136 4.340 -0.000 0.000 0.199 30 Q C 2.008 178.007 176.000 -0.001 0.000 0.966 30 Q CA 1.628 57.427 55.803 -0.006 0.000 0.845 30 Q CB -0.098 28.646 28.738 0.011 0.000 0.907 30 Q HN 0.663 nan 8.270 nan 0.000 0.439 31 E N 1.045 121.243 120.200 -0.002 0.000 2.160 31 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 31 E C 1.015 177.618 176.600 0.005 0.000 0.991 31 E CA 1.424 57.826 56.400 0.004 0.000 0.810 31 E CB 0.078 29.782 29.700 0.006 0.000 0.742 31 E HN 0.227 nan 8.360 nan 0.000 0.466 32 K N -1.251 119.151 120.400 0.004 0.000 2.505 32 K HA 0.179 4.499 4.320 -0.000 0.000 0.192 32 K C 0.774 177.376 176.600 0.004 0.000 1.025 32 K CA 0.484 56.776 56.287 0.008 0.000 1.086 32 K CB 0.379 32.887 32.500 0.013 0.000 0.840 32 K HN 0.295 nan 8.250 nan 0.000 0.514 33 G N 0.661 109.462 108.800 0.002 0.000 2.179 33 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 33 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 33 G C 0.121 175.022 174.900 0.001 0.000 0.990 33 G CA -0.129 44.973 45.100 0.002 0.000 0.646 33 G HN 0.421 nan 8.290 nan 0.000 0.517 34 A N -0.011 122.807 122.820 -0.004 0.000 2.340 34 A HA 0.698 5.018 4.320 -0.000 0.000 0.268 34 A C 0.330 177.914 177.584 0.001 0.000 1.100 34 A CA 0.206 52.240 52.037 -0.005 0.000 0.803 34 A CB 0.565 19.555 19.000 -0.017 0.000 1.043 34 A HN 0.504 nan 8.150 nan 0.000 0.488 35 E N 1.272 121.474 120.200 0.003 0.000 2.129 35 E HA 0.378 4.728 4.350 -0.000 0.000 0.283 35 E C -0.180 176.427 176.600 0.011 0.000 1.080 35 E CA -0.194 56.209 56.400 0.006 0.000 0.867 35 E CB 0.145 29.848 29.700 0.006 0.000 1.056 35 E HN 0.556 nan 8.360 nan 0.000 0.404 36 I N 1.658 122.233 120.570 0.009 0.000 2.664 36 I HA 0.626 4.796 4.170 -0.000 0.000 0.308 36 I C -2.378 173.707 176.117 -0.055 0.000 0.984 36 I CA -2.951 58.358 61.300 0.015 0.000 1.213 36 I CB 1.204 39.232 38.000 0.046 0.000 1.379 36 I HN 0.292 nan 8.210 nan 0.000 0.501 37 P HA 0.094 nan 4.420 nan 0.000 0.273 37 P C -0.944 176.228 177.300 -0.213 0.000 1.250 37 P CA -0.244 62.768 63.100 -0.146 0.000 0.793 37 P CB 0.335 31.933 31.700 -0.169 0.000 1.011 38 E N 0.630 120.755 120.200 -0.125 0.000 2.414 38 E HA 0.107 4.457 4.350 -0.000 0.000 0.263 38 E C -0.316 176.168 176.600 -0.193 0.000 1.000 38 E CA 0.332 56.667 56.400 -0.108 0.000 0.914 38 E CB 0.147 29.828 29.700 -0.031 0.000 0.948 38 E HN 0.343 nan 8.360 nan 0.000 0.444 39 L N 2.072 123.153 121.223 -0.237 0.000 2.365 39 L HA 0.517 4.857 4.340 -0.000 0.000 0.273 39 L C -0.479 176.310 176.870 -0.136 0.000 1.000 39 L CA -1.061 53.568 54.840 -0.352 0.000 0.819 39 L CB 1.824 43.410 42.059 -0.788 0.000 1.284 39 L HN 0.136 nan 8.230 nan 0.000 0.418 40 V N 1.550 121.359 119.914 -0.175 0.000 2.531 40 V HA 0.352 4.472 4.120 -0.000 0.000 0.301 40 V C -0.678 175.081 176.094 -0.558 0.000 1.034 40 V CA -0.604 61.520 62.300 -0.294 0.000 0.865 40 V CB 2.170 33.879 31.823 -0.190 0.000 0.995 40 V HN 0.931 nan 8.190 nan 0.000 0.424 41 C N 6.348 125.317 119.300 -0.552 0.000 2.379 41 C HA 0.790 5.250 4.460 -0.000 0.000 0.323 41 C C -0.691 173.896 174.990 -0.670 0.000 1.262 41 C CA -0.619 58.084 59.018 -0.524 0.000 1.581 41 C CB -0.136 27.428 27.740 -0.294 0.000 2.221 41 C HN 0.680 nan 8.230 nan 0.000 0.497 42 F N 4.063 123.871 119.950 -0.236 0.000 2.415 42 F HA 0.587 5.114 4.527 -0.000 0.000 0.348 42 F C 0.248 175.912 175.800 -0.226 0.000 1.119 42 F CA -0.191 57.672 58.000 -0.228 0.000 1.069 42 F CB 1.349 40.207 39.000 -0.238 0.000 1.124 42 F HN 0.606 nan 8.300 nan 0.000 0.472 43 E N 2.600 122.776 120.200 -0.040 0.000 2.246 43 E HA 0.277 4.627 4.350 -0.000 0.000 0.266 43 E C 0.138 176.776 176.600 0.063 0.000 0.880 43 E CA -0.781 55.599 56.400 -0.033 0.000 0.762 43 E CB 1.401 31.038 29.700 -0.106 0.000 1.180 43 E HN 0.591 nan 8.360 nan 0.000 0.416 44 K N 3.036 123.472 120.400 0.060 0.000 2.228 44 K HA 0.062 4.381 4.320 -0.000 0.000 0.202 44 K C 0.264 176.948 176.600 0.140 0.000 1.051 44 K CA 0.480 56.829 56.287 0.102 0.000 0.960 44 K CB 0.164 32.708 32.500 0.075 0.000 0.743 44 K HN 0.501 nan 8.250 nan 0.000 0.458 45 Q N 0.064 119.952 119.800 0.147 0.000 2.407 45 Q HA 0.269 4.608 4.340 -0.000 0.000 0.214 45 Q C 0.900 177.041 176.000 0.234 0.000 1.043 45 Q CA -0.042 55.855 55.803 0.157 0.000 0.983 45 Q CB 0.887 29.711 28.738 0.144 0.000 1.211 45 Q HN 0.303 nan 8.270 nan 0.000 0.564 46 A N 0.096 122.996 122.820 0.133 0.000 2.123 46 A HA -0.003 4.317 4.320 -0.000 0.000 0.214 46 A C 0.117 177.575 177.584 -0.210 0.000 1.152 46 A CA 0.849 52.911 52.037 0.043 0.000 0.728 46 A CB 0.242 19.248 19.000 0.011 0.000 0.814 46 A HN 0.668 nan 8.150 nan 0.000 0.464 47 D N -2.634 117.717 120.400 -0.080 0.000 2.596 47 D HA 0.476 5.116 4.640 -0.000 0.000 0.262 47 D C -0.803 175.699 176.300 0.337 0.000 1.210 47 D CA -0.607 53.227 54.000 -0.276 0.000 0.873 47 D CB 0.755 41.544 40.800 -0.017 0.000 1.408 47 D HN 0.168 nan 8.370 nan 0.000 0.441 48 W N 0.586 122.110 121.300 0.372 0.000 2.116 48 W HA 0.635 5.295 4.660 -0.000 0.000 0.374 48 W C 0.830 177.642 176.519 0.489 0.000 1.445 48 W CA -0.589 57.044 57.345 0.479 0.000 1.582 48 W CB -0.882 28.840 29.460 0.438 0.000 1.263 48 W HN 0.731 nan 8.180 nan 0.000 0.683 49 G N -1.424 107.777 108.800 0.668 0.000 2.255 49 G HA2 0.257 4.217 3.960 -0.000 0.000 0.196 49 G HA3 0.257 4.217 3.960 -0.000 0.000 0.196 49 G C 1.050 176.248 174.900 0.497 0.000 0.998 49 G CA 0.682 46.166 45.100 0.639 0.000 0.656 49 G HN 2.041 nan 8.290 nan 0.000 0.490 50 G N 0.309 109.318 108.800 0.349 0.000 2.596 50 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.304 50 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.304 50 G C 1.122 176.175 174.900 0.255 0.000 1.189 50 G CA 1.383 46.633 45.100 0.249 0.000 0.986 50 G HN 0.990 nan 8.290 nan 0.000 0.548 51 Q N -0.236 119.699 119.800 0.225 0.000 2.152 51 Q HA -0.143 4.196 4.340 -0.000 0.000 0.206 51 Q C 2.535 178.386 176.000 -0.248 0.000 0.985 51 Q CA 2.688 58.458 55.803 -0.056 0.000 0.863 51 Q CB -0.260 28.315 28.738 -0.272 0.000 0.904 51 Q HN 0.753 nan 8.270 nan 0.000 0.422 52 W N 1.200 122.510 121.300 0.017 0.000 2.525 52 W HA -0.059 4.601 4.660 -0.000 0.000 0.259 52 W C 0.974 177.149 176.519 -0.572 0.000 1.253 52 W CA 0.095 57.336 57.345 -0.173 0.000 1.262 52 W CB -0.295 29.143 29.460 -0.036 0.000 1.122 52 W HN 0.056 nan 8.180 nan 0.000 0.607 53 N N 1.105 119.639 118.700 -0.277 0.000 2.605 53 N HA -0.075 4.665 4.740 -0.000 0.000 0.258 53 N C -0.795 174.597 175.510 -0.196 0.000 1.156 53 N CA -0.598 52.198 53.050 -0.424 0.000 1.008 53 N CB -0.660 37.790 38.487 -0.062 0.000 1.354 53 N HN 0.113 nan 8.380 nan 0.000 0.509 54 Y N 2.476 122.593 120.300 -0.306 0.000 2.597 54 Y HA 0.209 4.759 4.550 -0.000 0.000 0.336 54 Y C 0.435 176.274 175.900 -0.102 0.000 1.216 54 Y CA 0.656 58.653 58.100 -0.172 0.000 1.463 54 Y CB 0.578 38.956 38.460 -0.136 0.000 1.303 54 Y HN 0.348 nan 8.280 nan 0.000 0.576 55 T N 6.677 120.649 114.554 -0.970 0.000 2.903 55 T HA 0.203 4.553 4.350 -0.000 0.000 0.299 55 T C 0.214 174.337 174.700 -0.962 0.000 1.093 55 T CA -0.536 61.117 62.100 -0.745 0.000 1.002 55 T CB 0.375 68.939 68.868 -0.508 0.000 1.127 55 T HN 0.847 nan 8.240 nan 0.000 0.488 56 W N 3.377 124.422 121.300 -0.425 0.000 2.905 56 W HA 0.252 4.912 4.660 -0.000 0.000 0.251 56 W C 0.307 176.714 176.519 -0.187 0.000 1.305 56 W CA -0.615 56.589 57.345 -0.235 0.000 1.465 56 W CB -0.637 28.794 29.460 -0.047 0.000 1.122 56 W HN 0.425 nan 8.180 nan 0.000 0.659 57 R N 1.282 121.176 120.500 -1.010 0.000 2.679 57 R HA 0.411 4.751 4.340 -0.000 0.000 0.269 57 R C -0.336 175.717 176.300 -0.412 0.000 1.076 57 R CA 0.417 55.953 56.100 -0.939 0.000 1.160 57 R CB 0.702 30.386 30.300 -1.026 0.000 1.054 57 R HN -0.274 nan 8.270 nan 0.000 0.507 58 T N -0.396 114.003 114.554 -0.259 0.000 2.933 58 T HA 0.476 4.826 4.350 -0.000 0.000 0.305 58 T C 0.397 175.066 174.700 -0.052 0.000 1.092 58 T CA 0.405 62.436 62.100 -0.114 0.000 1.008 58 T CB 1.762 70.612 68.868 -0.030 0.000 1.102 58 T HN 0.841 nan 8.240 nan 0.000 0.469 59 G N 2.872 111.686 108.800 0.023 0.000 3.274 59 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.313 59 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.313 59 G C -0.855 174.058 174.900 0.023 0.000 1.295 59 G CA 0.244 45.370 45.100 0.043 0.000 1.004 59 G HN 0.723 nan 8.290 nan 0.000 0.614 60 L N 2.850 124.064 121.223 -0.014 0.000 2.342 60 L HA 0.653 4.993 4.340 -0.000 0.000 0.271 60 L C 0.400 177.222 176.870 -0.080 0.000 1.008 60 L CA -0.383 54.442 54.840 -0.026 0.000 0.818 60 L CB 1.594 43.643 42.059 -0.017 0.000 1.296 60 L HN 0.869 nan 8.230 nan 0.000 0.427 61 D N 0.031 120.377 120.400 -0.091 0.000 2.478 61 D HA 0.099 4.739 4.640 -0.000 0.000 0.274 61 D C 0.741 176.963 176.300 -0.129 0.000 1.234 61 D CA -0.221 53.693 54.000 -0.143 0.000 1.069 61 D CB 0.325 41.049 40.800 -0.127 0.000 1.113 61 D HN 0.634 nan 8.370 nan 0.000 0.571 62 E N -0.750 119.372 120.200 -0.131 0.000 2.209 62 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 62 E C 0.751 177.280 176.600 -0.119 0.000 0.993 62 E CA 1.305 57.651 56.400 -0.089 0.000 0.819 62 E CB -0.713 28.956 29.700 -0.053 0.000 0.745 62 E HN 0.472 nan 8.360 nan 0.000 0.477 63 N N -0.321 118.253 118.700 -0.211 0.000 2.236 63 N HA 0.178 4.918 4.740 -0.000 0.000 0.196 63 N C 0.727 176.066 175.510 -0.285 0.000 1.114 63 N CA 0.304 53.119 53.050 -0.391 0.000 0.859 63 N CB 1.376 39.276 38.487 -0.980 0.000 0.982 63 N HN 0.292 nan 8.380 nan 0.000 0.493 64 G N 0.320 109.031 108.800 -0.148 0.000 2.176 64 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.253 64 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.253 64 G C -0.280 174.597 174.900 -0.038 0.000 0.979 64 G CA -0.179 44.878 45.100 -0.071 0.000 0.641 64 G HN 0.224 nan 8.290 nan 0.000 0.530 65 E N 1.156 121.324 120.200 -0.055 0.000 2.313 65 E HA 0.406 4.756 4.350 -0.000 0.000 0.272 65 E C -2.420 174.195 176.600 0.026 0.000 1.038 65 E CA -2.148 54.263 56.400 0.017 0.000 0.863 65 E CB 0.848 30.571 29.700 0.038 0.000 1.060 65 E HN 0.123 nan 8.360 nan 0.000 0.402 66 P HA -0.060 nan 4.420 nan 0.000 0.264 66 P C -0.160 177.194 177.300 0.091 0.000 1.183 66 P CA 0.066 63.209 63.100 0.071 0.000 0.763 66 P CB 0.356 32.111 31.700 0.090 0.000 0.807 67 V N 3.514 123.480 119.914 0.087 0.000 2.585 67 V HA -0.085 4.035 4.120 -0.000 0.000 0.296 67 V C 1.748 177.958 176.094 0.193 0.000 1.035 67 V CA 0.768 63.114 62.300 0.077 0.000 1.084 67 V CB 0.127 31.945 31.823 -0.009 0.000 0.953 67 V HN 0.702 nan 8.190 nan 0.000 0.483 68 H N 3.102 122.210 119.070 0.063 0.000 2.344 68 H HA 0.113 4.668 4.556 -0.000 0.000 0.307 68 H C 1.683 177.084 175.328 0.123 0.000 1.057 68 H CA 1.308 57.420 56.048 0.107 0.000 1.373 68 H CB 0.306 30.105 29.762 0.063 0.000 1.421 68 H HN 0.640 nan 8.280 nan 0.000 0.532 69 S N -0.392 115.328 115.700 0.033 0.000 2.549 69 S HA 0.078 4.548 4.470 -0.000 0.000 0.279 69 S C 0.687 175.167 174.600 -0.200 0.000 1.321 69 S CA -0.009 58.140 58.200 -0.084 0.000 1.054 69 S CB 0.723 63.858 63.200 -0.108 0.000 0.899 69 S HN 0.456 nan 8.310 nan 0.000 0.497 70 S N 4.344 119.959 115.700 -0.142 0.000 2.557 70 S HA 0.269 4.739 4.470 -0.000 0.000 0.223 70 S C 0.373 174.978 174.600 0.009 0.000 0.969 70 S CA -0.238 57.929 58.200 -0.055 0.000 0.927 70 S CB -0.130 63.168 63.200 0.163 0.000 0.806 70 S HN 0.693 nan 8.310 nan 0.000 0.489 71 M N 2.102 121.636 119.600 -0.110 0.000 2.250 71 M HA 0.348 4.828 4.480 -0.000 0.000 0.344 71 M C -0.471 175.862 176.300 0.055 0.000 1.150 71 M CA -0.328 54.866 55.300 -0.176 0.000 1.147 71 M CB 0.692 33.138 32.600 -0.257 0.000 1.498 71 M HN 0.312 nan 8.290 nan 0.000 0.461 72 Y N -0.969 119.467 120.300 0.226 0.000 2.650 72 Y HA 0.697 5.247 4.550 -0.000 0.000 0.331 72 Y C -0.152 175.763 175.900 0.024 0.000 1.082 72 Y CA -1.749 56.484 58.100 0.222 0.000 1.171 72 Y CB 0.321 38.913 38.460 0.220 0.000 1.326 72 Y HN 0.382 nan 8.280 nan 0.000 0.513 73 R N 0.426 120.876 120.500 -0.084 0.000 2.698 73 R HA -0.039 4.301 4.340 -0.000 0.000 0.266 73 R C -0.799 175.246 176.300 -0.425 0.000 1.026 73 R CA 0.247 55.940 56.100 -0.679 0.000 1.102 73 R CB -0.792 28.691 30.300 -1.361 0.000 0.978 73 R HN 1.008 nan 8.270 nan 0.000 0.436 74 Y N -2.955 117.429 120.300 0.141 0.000 4.668 74 Y HA -0.272 4.278 4.550 -0.000 0.000 0.234 74 Y C 0.410 176.638 175.900 0.547 0.000 1.056 74 Y CA 0.005 58.315 58.100 0.351 0.000 2.025 74 Y CB -2.436 36.164 38.460 0.234 0.000 1.613 74 Y HN 0.570 nan 8.280 nan 0.000 0.653 75 L N 0.130 121.634 121.223 0.469 0.000 2.395 75 L HA 0.519 4.859 4.340 -0.000 0.000 0.269 75 L C -0.152 177.146 176.870 0.713 0.000 1.133 75 L CA -0.225 54.863 54.840 0.414 0.000 0.812 75 L CB 0.484 42.439 42.059 -0.172 0.000 1.125 75 L HN 0.168 nan 8.230 nan 0.000 0.452 76 W N 2.093 123.560 121.300 0.279 0.000 2.975 76 W HA 0.404 5.063 4.660 -0.000 0.000 0.342 76 W C 0.012 176.702 176.519 0.285 0.000 1.168 76 W CA -0.994 56.510 57.345 0.265 0.000 1.141 76 W CB 1.185 30.832 29.460 0.312 0.000 1.445 76 W HN 0.444 nan 8.180 nan 0.000 0.560 77 S N 1.590 117.602 115.700 0.521 0.000 2.599 77 S HA -0.130 4.340 4.470 -0.000 0.000 0.303 77 S C 1.017 175.936 174.600 0.532 0.000 1.267 77 S CA 0.934 59.410 58.200 0.460 0.000 1.055 77 S CB 0.228 63.626 63.200 0.330 0.000 0.790 77 S HN 0.459 nan 8.310 nan 0.000 0.500 78 D N 2.981 123.628 120.400 0.412 0.000 2.354 78 D HA 0.210 4.850 4.640 -0.000 0.000 0.209 78 D C 0.728 177.300 176.300 0.452 0.000 1.015 78 D CA 0.470 54.767 54.000 0.496 0.000 0.867 78 D CB -0.222 40.799 40.800 0.369 0.000 0.933 78 D HN 0.492 nan 8.370 nan 0.000 0.520 79 G N -0.602 108.259 108.800 0.103 0.000 2.798 79 G HA2 0.577 4.537 3.960 -0.000 0.000 0.286 79 G HA3 0.577 4.537 3.960 -0.000 0.000 0.286 79 G C -3.136 171.487 174.900 -0.462 0.000 1.389 79 G CA -1.758 42.980 45.100 -0.604 0.000 0.894 79 G HN -0.172 nan 8.290 nan 0.000 0.488 80 P HA 0.176 nan 4.420 nan 0.000 0.276 80 P C 0.715 177.686 177.300 -0.548 0.000 1.235 80 P CA -0.422 62.160 63.100 -0.865 0.000 0.772 80 P CB 1.348 32.418 31.700 -1.049 0.000 0.871 81 K N 2.731 122.857 120.400 -0.457 0.000 2.152 81 K HA -0.235 4.085 4.320 -0.000 0.000 0.206 81 K C 0.888 177.402 176.600 -0.143 0.000 1.048 81 K CA 1.749 57.871 56.287 -0.276 0.000 0.933 81 K CB -0.412 31.775 32.500 -0.521 0.000 0.721 81 K HN 0.153 nan 8.250 nan 0.000 0.447 82 E N 0.794 120.852 120.200 -0.238 0.000 2.171 82 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 82 E C 1.798 178.288 176.600 -0.183 0.000 0.997 82 E CA 1.379 57.702 56.400 -0.129 0.000 0.810 82 E CB -0.422 29.196 29.700 -0.137 0.000 0.738 82 E HN 0.395 nan 8.360 nan 0.000 0.467 83 C N -0.299 118.779 119.300 -0.370 0.000 2.500 83 C HA 0.070 4.529 4.460 -0.000 0.000 0.273 83 C C 1.770 176.606 174.990 -0.256 0.000 1.428 83 C CA 0.246 58.958 59.018 -0.510 0.000 1.766 83 C CB -0.880 26.220 27.740 -1.068 0.000 1.817 83 C HN 0.457 nan 8.230 nan 0.000 0.543 84 L N -0.747 120.383 121.223 -0.155 0.000 2.858 84 L HA 0.385 4.725 4.340 -0.000 0.000 0.251 84 L C 0.561 177.372 176.870 -0.099 0.000 1.149 84 L CA 0.291 55.069 54.840 -0.103 0.000 0.955 84 L CB -1.040 40.937 42.059 -0.136 0.000 1.289 84 L HN 0.153 nan 8.230 nan 0.000 0.542 85 E N 1.323 121.494 120.200 -0.048 0.000 2.529 85 E HA -0.028 4.322 4.350 -0.000 0.000 0.259 85 E C -0.807 175.704 176.600 -0.149 0.000 0.966 85 E CA -0.315 56.005 56.400 -0.134 0.000 0.937 85 E CB 0.240 29.978 29.700 0.064 0.000 0.923 85 E HN 0.259 nan 8.360 nan 0.000 0.468 86 F N 3.224 123.173 119.950 -0.003 0.000 2.572 86 F HA 0.061 4.588 4.527 -0.000 0.000 0.370 86 F C 1.415 177.136 175.800 -0.132 0.000 1.103 86 F CA 0.579 58.542 58.000 -0.062 0.000 1.286 86 F CB 0.674 39.645 39.000 -0.050 0.000 1.105 86 F HN 0.695 nan 8.300 nan 0.000 0.583 87 A N 2.358 125.183 122.820 0.009 0.000 1.877 87 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 87 A C 1.853 179.379 177.584 -0.097 0.000 1.186 87 A CA 1.786 53.740 52.037 -0.138 0.000 0.620 87 A CB -0.696 18.117 19.000 -0.312 0.000 0.822 87 A HN 0.783 nan 8.150 nan 0.000 0.443 88 D N -3.393 116.946 120.400 -0.102 0.000 2.340 88 D HA 0.046 4.686 4.640 -0.000 0.000 0.220 88 D C -0.108 176.199 176.300 0.012 0.000 1.039 88 D CA 0.173 54.120 54.000 -0.090 0.000 0.866 88 D CB -0.157 40.562 40.800 -0.134 0.000 0.913 88 D HN 0.404 nan 8.370 nan 0.000 0.523 89 Y N 0.967 121.189 120.300 -0.129 0.000 2.330 89 Y HA 0.349 4.899 4.550 -0.000 0.000 0.324 89 Y C -0.692 175.208 175.900 0.000 0.000 1.093 89 Y CA -1.001 57.001 58.100 -0.164 0.000 1.103 89 Y CB 1.322 39.505 38.460 -0.462 0.000 1.183 89 Y HN -0.053 nan 8.280 nan 0.000 0.433 90 T N 1.056 115.448 114.554 -0.270 0.000 2.948 90 T HA 0.352 4.702 4.350 -0.000 0.000 0.285 90 T C 0.679 175.361 174.700 -0.029 0.000 1.019 90 T CA -0.380 61.672 62.100 -0.080 0.000 1.013 90 T CB 0.897 69.756 68.868 -0.015 0.000 1.117 90 T HN 0.411 nan 8.240 nan 0.000 0.533 91 F N 0.919 120.967 119.950 0.163 0.000 2.134 91 F HA 0.020 4.547 4.527 -0.000 0.000 0.299 91 F C 2.127 178.058 175.800 0.219 0.000 1.097 91 F CA 1.401 59.520 58.000 0.199 0.000 1.264 91 F CB -0.537 38.493 39.000 0.050 0.000 1.001 91 F HN 0.565 nan 8.300 nan 0.000 0.479 92 D N -0.224 120.346 120.400 0.284 0.000 2.097 92 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 92 D C 2.115 178.467 176.300 0.086 0.000 0.984 92 D CA 1.217 55.326 54.000 0.182 0.000 0.826 92 D CB -0.712 40.156 40.800 0.113 0.000 0.973 92 D HN 0.360 nan 8.370 nan 0.000 0.460 93 E N -0.150 120.039 120.200 -0.019 0.000 2.065 93 E HA -0.325 4.025 4.350 -0.000 0.000 0.201 93 E C 2.044 178.550 176.600 -0.156 0.000 1.016 93 E CA 1.511 57.833 56.400 -0.130 0.000 0.818 93 E CB -0.070 29.463 29.700 -0.279 0.000 0.749 93 E HN 0.402 nan 8.360 nan 0.000 0.453 94 H N -1.219 117.672 119.070 -0.299 0.000 2.307 94 H HA 0.008 4.564 4.556 -0.000 0.000 0.303 94 H C -0.149 175.050 175.328 -0.214 0.000 1.073 94 H CA 1.323 57.192 56.048 -0.299 0.000 1.338 94 H CB 0.020 29.583 29.762 -0.333 0.000 1.389 94 H HN 0.010 nan 8.280 nan 0.000 0.503 95 F N 0.558 120.588 119.950 0.133 0.000 2.371 95 F HA 0.276 4.803 4.527 -0.000 0.000 0.363 95 F C 1.610 177.434 175.800 0.039 0.000 1.122 95 F CA -0.143 57.903 58.000 0.076 0.000 1.129 95 F CB 1.339 40.467 39.000 0.212 0.000 1.173 95 F HN 0.271 nan 8.300 nan 0.000 0.489 96 G N 3.290 112.171 108.800 0.136 0.000 2.631 96 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.221 96 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.221 96 G C 0.580 175.548 174.900 0.113 0.000 1.095 96 G CA 0.801 45.959 45.100 0.097 0.000 0.727 96 G HN 0.596 nan 8.290 nan 0.000 0.587 97 K N -0.599 119.891 120.400 0.150 0.000 2.331 97 K HA 0.670 4.990 4.320 -0.000 0.000 0.238 97 K C -3.116 173.538 176.600 0.090 0.000 1.058 97 K CA -2.318 54.025 56.287 0.094 0.000 0.871 97 K CB 1.156 33.692 32.500 0.061 0.000 1.292 97 K HN -0.206 nan 8.250 nan 0.000 0.470 98 P HA 0.308 nan 4.420 nan 0.000 0.282 98 P C -0.717 176.551 177.300 -0.055 0.000 1.249 98 P CA -0.497 62.606 63.100 0.005 0.000 0.806 98 P CB 0.605 32.306 31.700 0.001 0.000 0.984 99 I N -1.903 118.593 120.570 -0.124 0.000 3.145 99 I HA 0.836 5.006 4.170 -0.000 0.000 0.313 99 I C -0.137 175.891 176.117 -0.147 0.000 1.122 99 I CA -1.785 59.411 61.300 -0.173 0.000 0.987 99 I CB 1.777 39.610 38.000 -0.279 0.000 1.236 99 I HN 0.283 nan 8.210 nan 0.000 0.453 100 A N 1.802 124.566 122.820 -0.092 0.000 2.387 100 A HA 0.272 4.592 4.320 -0.000 0.000 0.251 100 A C 1.067 178.626 177.584 -0.042 0.000 1.113 100 A CA 0.225 52.260 52.037 -0.003 0.000 0.794 100 A CB 0.025 19.084 19.000 0.098 0.000 1.069 100 A HN 0.815 nan 8.150 nan 0.000 0.506 101 S N -1.460 114.250 115.700 0.016 0.000 2.527 101 S HA 0.106 4.576 4.470 -0.000 0.000 0.222 101 S C -0.573 173.802 174.600 -0.374 0.000 0.985 101 S CA 0.779 58.875 58.200 -0.172 0.000 0.921 101 S CB -0.328 62.853 63.200 -0.031 0.000 0.772 101 S HN 0.518 nan 8.310 nan 0.000 0.529 102 Y N 1.522 121.881 120.300 0.098 0.000 2.662 102 Y HA 0.364 4.913 4.550 -0.000 0.000 0.358 102 Y C -2.795 173.073 175.900 -0.054 0.000 1.041 102 Y CA -2.673 55.506 58.100 0.132 0.000 1.184 102 Y CB 0.751 39.414 38.460 0.338 0.000 1.114 102 Y HN 0.069 nan 8.280 nan 0.000 0.650 103 P HA 0.198 nan 4.420 nan 0.000 0.275 103 P C -2.626 174.305 177.300 -0.615 0.000 1.228 103 P CA -1.720 60.939 63.100 -0.735 0.000 0.786 103 P CB 0.726 32.079 31.700 -0.579 0.000 0.927 104 P HA 0.127 nan 4.420 nan 0.000 0.272 104 P C 1.218 178.432 177.300 -0.143 0.000 1.230 104 P CA -0.245 62.440 63.100 -0.692 0.000 0.788 104 P CB 0.453 31.681 31.700 -0.787 0.000 0.949 105 R N 1.736 122.304 120.500 0.114 0.000 2.113 105 R HA -0.248 4.092 4.340 -0.000 0.000 0.244 105 R C 1.816 178.317 176.300 0.334 0.000 1.142 105 R CA 2.099 58.400 56.100 0.334 0.000 0.953 105 R CB -0.411 30.016 30.300 0.212 0.000 0.860 105 R HN 0.539 nan 8.270 nan 0.000 0.438 106 E N -0.447 119.874 120.200 0.201 0.000 2.153 106 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 106 E C 1.897 178.694 176.600 0.328 0.000 0.988 106 E CA 1.170 57.752 56.400 0.303 0.000 0.811 106 E CB 0.201 30.026 29.700 0.208 0.000 0.746 106 E HN 0.209 nan 8.360 nan 0.000 0.466 107 V N 1.005 121.014 119.914 0.159 0.000 2.283 107 V HA -0.243 3.877 4.120 -0.000 0.000 0.243 107 V C 2.385 178.680 176.094 0.336 0.000 1.039 107 V CA 1.305 63.718 62.300 0.190 0.000 1.016 107 V CB -0.380 31.351 31.823 -0.154 0.000 0.650 107 V HN 0.348 nan 8.190 nan 0.000 0.449 108 L N -1.427 119.932 121.223 0.227 0.000 2.042 108 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 108 L C 2.368 179.368 176.870 0.217 0.000 1.076 108 L CA 2.117 57.083 54.840 0.210 0.000 0.749 108 L CB -0.542 41.530 42.059 0.020 0.000 0.893 108 L HN 0.540 nan 8.230 nan 0.000 0.432 109 W N 1.532 122.877 121.300 0.074 0.000 2.363 109 W HA -0.237 4.422 4.660 -0.000 0.000 0.296 109 W C 2.218 178.757 176.519 0.033 0.000 1.212 109 W CA 1.715 59.093 57.345 0.055 0.000 1.260 109 W CB -0.421 29.175 29.460 0.227 0.000 1.131 109 W HN 0.241 nan 8.180 nan 0.000 0.530 110 D N -1.593 118.883 120.400 0.127 0.000 2.123 110 D HA -0.313 4.327 4.640 -0.000 0.000 0.196 110 D C 2.117 178.269 176.300 -0.246 0.000 0.992 110 D CA 1.878 55.855 54.000 -0.037 0.000 0.833 110 D CB -0.712 40.238 40.800 0.250 0.000 0.954 110 D HN 0.217 nan 8.370 nan 0.000 0.455 111 Y N 1.304 121.389 120.300 -0.357 0.000 2.128 111 Y HA -0.163 4.387 4.550 -0.000 0.000 0.284 111 Y C 2.095 177.695 175.900 -0.500 0.000 1.154 111 Y CA 2.013 59.677 58.100 -0.727 0.000 1.149 111 Y CB -0.542 37.830 38.460 -0.145 0.000 0.976 111 Y HN 0.206 nan 8.280 nan 0.000 0.505 112 I N -0.676 119.655 120.570 -0.398 0.000 2.439 112 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 112 I C 1.915 177.626 176.117 -0.676 0.000 1.139 112 I CA 1.567 62.560 61.300 -0.511 0.000 1.438 112 I CB -0.438 37.276 38.000 -0.477 0.000 1.085 112 I HN 0.194 nan 8.210 nan 0.000 0.427 113 K N 1.347 121.340 120.400 -0.678 0.000 2.097 113 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 113 K C 2.176 178.415 176.600 -0.601 0.000 1.050 113 K CA 1.313 57.157 56.287 -0.740 0.000 0.938 113 K CB -0.462 31.617 32.500 -0.702 0.000 0.718 113 K HN 0.572 nan 8.250 nan 0.000 0.442 114 G N 1.478 109.962 108.800 -0.525 0.000 2.513 114 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.219 114 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.219 114 G C 1.482 175.895 174.900 -0.812 0.000 1.160 114 G CA 0.990 45.856 45.100 -0.391 0.000 0.767 114 G HN 0.258 nan 8.290 nan 0.000 0.571 115 R N 0.048 119.752 120.500 -1.327 0.000 2.073 115 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 115 R C 2.805 178.601 176.300 -0.840 0.000 1.134 115 R CA 1.864 57.051 56.100 -1.522 0.000 0.952 115 R CB -0.312 28.962 30.300 -1.710 0.000 0.850 115 R HN 0.370 nan 8.270 nan 0.000 0.433 116 V N -1.397 118.078 119.914 -0.731 0.000 2.667 116 V HA -0.080 4.040 4.120 -0.000 0.000 0.252 116 V C 1.708 177.643 176.094 -0.264 0.000 1.065 116 V CA 1.552 63.545 62.300 -0.512 0.000 1.083 116 V CB -0.573 30.787 31.823 -0.772 0.000 0.692 116 V HN 0.267 nan 8.190 nan 0.000 0.468 117 E N 0.990 121.038 120.200 -0.254 0.000 2.077 117 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 117 E C 2.265 178.821 176.600 -0.073 0.000 0.989 117 E CA 1.562 57.947 56.400 -0.025 0.000 0.800 117 E CB -0.222 29.467 29.700 -0.019 0.000 0.746 117 E HN 0.681 nan 8.360 nan 0.000 0.452 118 K N 0.605 120.898 120.400 -0.179 0.000 2.147 118 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 118 K C 1.948 178.482 176.600 -0.110 0.000 1.049 118 K CA 1.190 57.393 56.287 -0.139 0.000 0.936 118 K CB -0.055 32.331 32.500 -0.191 0.000 0.722 118 K HN 0.095 nan 8.250 nan 0.000 0.446 119 A N 0.464 123.199 122.820 -0.142 0.000 2.066 119 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 119 A C 1.423 179.000 177.584 -0.011 0.000 1.157 119 A CA 1.016 53.005 52.037 -0.080 0.000 0.670 119 A CB -0.617 18.318 19.000 -0.108 0.000 0.804 119 A HN 0.577 nan 8.150 nan 0.000 0.453 120 G N -0.879 107.925 108.800 0.007 0.000 2.221 120 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.265 120 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.265 120 G C 0.781 175.717 174.900 0.061 0.000 1.041 120 G CA 0.915 46.032 45.100 0.029 0.000 0.807 120 G HN 1.556 nan 8.290 nan 0.000 0.502 121 V N -2.546 117.461 119.914 0.156 0.000 3.649 121 V HA 0.331 4.450 4.120 -0.000 0.000 0.275 121 V C 2.265 178.515 176.094 0.259 0.000 1.281 121 V CA 1.523 63.982 62.300 0.264 0.000 1.143 121 V CB -0.139 31.851 31.823 0.278 0.000 0.892 121 V HN 0.424 nan 8.190 nan 0.000 0.441 122 R N 2.387 123.023 120.500 0.226 0.000 2.159 122 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 122 R C 2.293 178.553 176.300 -0.065 0.000 1.131 122 R CA 2.030 58.160 56.100 0.050 0.000 0.982 122 R CB -0.203 29.997 30.300 -0.165 0.000 0.868 122 R HN 0.805 nan 8.270 nan 0.000 0.453 123 K N -1.076 119.216 120.400 -0.179 0.000 2.442 123 K HA -0.157 4.163 4.320 -0.000 0.000 0.198 123 K C 0.673 177.052 176.600 -0.369 0.000 1.042 123 K CA 1.255 57.363 56.287 -0.298 0.000 0.958 123 K CB -0.064 32.192 32.500 -0.407 0.000 0.766 123 K HN 0.271 nan 8.250 nan 0.000 0.474 124 Y N 1.460 121.704 120.300 -0.094 0.000 2.523 124 Y HA 0.282 4.832 4.550 -0.000 0.000 0.279 124 Y C 0.767 176.526 175.900 -0.234 0.000 1.139 124 Y CA -0.417 57.593 58.100 -0.151 0.000 1.296 124 Y CB 0.177 38.545 38.460 -0.153 0.000 1.045 124 Y HN -0.071 nan 8.280 nan 0.000 0.538 125 I N 1.369 121.850 120.570 -0.149 0.000 2.365 125 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 125 I C -0.013 175.865 176.117 -0.400 0.000 1.004 125 I CA -0.491 60.576 61.300 -0.389 0.000 1.311 125 I CB 1.081 38.670 38.000 -0.684 0.000 1.401 125 I HN -0.123 nan 8.210 nan 0.000 0.491 126 R N 5.918 126.187 120.500 -0.385 0.000 2.233 126 R HA 0.423 4.763 4.340 -0.000 0.000 0.334 126 R C -0.966 175.228 176.300 -0.178 0.000 1.037 126 R CA -0.514 55.486 56.100 -0.167 0.000 0.920 126 R CB 0.693 30.992 30.300 -0.001 0.000 1.137 126 R HN 0.361 nan 8.270 nan 0.000 0.492 127 F N 1.258 121.218 119.950 0.016 0.000 2.399 127 F HA 0.077 4.604 4.527 -0.000 0.000 0.313 127 F C 1.763 177.601 175.800 0.064 0.000 1.202 127 F CA -0.088 57.927 58.000 0.025 0.000 1.192 127 F CB 0.391 39.377 39.000 -0.024 0.000 1.256 127 F HN 0.616 nan 8.300 nan 0.000 0.558 128 N N -0.171 118.709 118.700 0.300 0.000 2.714 128 N HA -0.201 4.538 4.740 -0.000 0.000 0.250 128 N C -1.038 174.592 175.510 0.200 0.000 1.117 128 N CA 0.552 53.740 53.050 0.230 0.000 0.719 128 N CB -0.555 38.054 38.487 0.204 0.000 1.081 128 N HN 0.559 nan 8.380 nan 0.000 0.557 129 T N 0.393 115.036 114.554 0.148 0.000 2.864 129 T HA 0.570 4.920 4.350 -0.000 0.000 0.299 129 T C -0.184 174.513 174.700 -0.004 0.000 1.011 129 T CA -0.200 61.937 62.100 0.061 0.000 0.975 129 T CB 1.611 70.567 68.868 0.147 0.000 0.962 129 T HN 0.339 nan 8.240 nan 0.000 0.448 130 A N 3.294 126.067 122.820 -0.079 0.000 2.309 130 A HA 0.670 4.990 4.320 -0.000 0.000 0.298 130 A C 0.249 177.686 177.584 -0.245 0.000 1.165 130 A CA -0.553 51.434 52.037 -0.085 0.000 0.821 130 A CB 0.416 19.445 19.000 0.049 0.000 1.102 130 A HN 0.693 nan 8.150 nan 0.000 0.500 131 V N 4.679 124.402 119.914 -0.319 0.000 2.470 131 V HA 0.114 4.234 4.120 -0.000 0.000 0.276 131 V C 1.191 177.137 176.094 -0.246 0.000 1.040 131 V CA -0.010 62.016 62.300 -0.456 0.000 1.008 131 V CB 0.532 31.922 31.823 -0.722 0.000 0.990 131 V HN 1.013 nan 8.190 nan 0.000 0.477 132 R N 1.879 122.289 120.500 -0.150 0.000 2.121 132 R HA 0.211 4.551 4.340 -0.000 0.000 0.206 132 R C 0.205 176.609 176.300 0.174 0.000 1.094 132 R CA 0.475 56.583 56.100 0.013 0.000 1.055 132 R CB 0.215 30.500 30.300 -0.024 0.000 0.964 132 R HN 0.762 nan 8.270 nan 0.000 0.473 133 H N -0.810 118.271 119.070 0.018 0.000 3.038 133 H HA 0.436 4.992 4.556 -0.000 0.000 0.362 133 H C -1.697 173.689 175.328 0.098 0.000 1.167 133 H CA -0.830 55.274 56.048 0.093 0.000 1.197 133 H CB 1.617 31.408 29.762 0.049 0.000 1.840 133 H HN -0.257 nan 8.280 nan 0.000 0.540 134 V N 4.470 124.505 119.914 0.201 0.000 2.531 134 V HA 0.419 4.539 4.120 -0.000 0.000 0.301 134 V C -0.353 175.708 176.094 -0.055 0.000 1.034 134 V CA -0.674 61.681 62.300 0.091 0.000 0.865 134 V CB 1.804 33.785 31.823 0.264 0.000 0.995 134 V HN 0.730 nan 8.190 nan 0.000 0.424 135 E N 2.817 123.002 120.200 -0.024 0.000 2.293 135 E HA 0.462 4.812 4.350 -0.000 0.000 0.270 135 E C -1.787 174.910 176.600 0.161 0.000 0.879 135 E CA -0.711 55.674 56.400 -0.024 0.000 0.756 135 E CB 3.201 32.782 29.700 -0.198 0.000 1.208 135 E HN 0.511 nan 8.360 nan 0.000 0.428 136 F N 3.051 122.966 119.950 -0.059 0.000 2.420 136 F HA 0.330 4.857 4.527 -0.000 0.000 0.342 136 F C -0.423 175.260 175.800 -0.194 0.000 1.113 136 F CA -0.774 57.072 58.000 -0.257 0.000 1.059 136 F CB 0.797 39.591 39.000 -0.342 0.000 1.128 136 F HN 0.244 nan 8.300 nan 0.000 0.475 137 N N 6.501 124.647 118.700 -0.925 0.000 2.444 137 N HA 0.098 4.838 4.740 -0.000 0.000 0.262 137 N C 0.554 175.502 175.510 -0.936 0.000 0.974 137 N CA -0.408 52.240 53.050 -0.669 0.000 0.933 137 N CB 1.581 39.822 38.487 -0.410 0.000 1.137 137 N HN 0.647 nan 8.380 nan 0.000 0.498 138 E N 1.611 121.498 120.200 -0.522 0.000 2.110 138 E HA -0.168 4.181 4.350 -0.000 0.000 0.193 138 E C 0.251 176.700 176.600 -0.252 0.000 0.988 138 E CA 1.472 57.684 56.400 -0.314 0.000 0.804 138 E CB 0.137 29.779 29.700 -0.096 0.000 0.745 138 E HN 0.553 nan 8.360 nan 0.000 0.458 139 D N 0.236 120.501 120.400 -0.226 0.000 2.117 139 D HA -0.103 4.536 4.640 -0.000 0.000 0.198 139 D C 1.927 178.128 176.300 -0.165 0.000 0.982 139 D CA 1.731 55.639 54.000 -0.155 0.000 0.828 139 D CB -0.097 40.631 40.800 -0.121 0.000 0.967 139 D HN 0.149 nan 8.370 nan 0.000 0.464 140 S N -0.843 114.719 115.700 -0.229 0.000 2.540 140 S HA 0.012 4.482 4.470 -0.000 0.000 0.218 140 S C 0.502 174.966 174.600 -0.227 0.000 0.977 140 S CA -0.281 57.805 58.200 -0.191 0.000 0.918 140 S CB 0.202 63.297 63.200 -0.175 0.000 0.806 140 S HN 0.004 nan 8.310 nan 0.000 0.496 141 Q N 1.626 121.209 119.800 -0.362 0.000 2.453 141 Q HA -0.143 4.197 4.340 -0.000 0.000 0.294 141 Q C -0.168 175.650 176.000 -0.303 0.000 1.295 141 Q CA 1.477 57.070 55.803 -0.350 0.000 0.853 141 Q CB -2.795 25.918 28.738 -0.042 0.000 1.193 141 Q HN 0.948 nan 8.270 nan 0.000 0.461 142 T N -3.575 110.671 114.554 -0.513 0.000 2.901 142 T HA 0.799 5.149 4.350 -0.000 0.000 0.293 142 T C -0.202 174.316 174.700 -0.304 0.000 1.084 142 T CA -0.838 61.122 62.100 -0.233 0.000 1.008 142 T CB 1.393 70.198 68.868 -0.105 0.000 1.170 142 T HN 0.083 nan 8.240 nan 0.000 0.509 143 F N 0.695 120.750 119.950 0.176 0.000 2.399 143 F HA 0.542 5.069 4.527 -0.000 0.000 0.334 143 F C 0.952 176.850 175.800 0.163 0.000 1.097 143 F CA -0.615 57.524 58.000 0.232 0.000 1.076 143 F CB 1.849 41.046 39.000 0.328 0.000 1.162 143 F HN 0.514 nan 8.300 nan 0.000 0.495 144 T N 3.236 117.943 114.554 0.254 0.000 2.758 144 T HA 0.509 4.859 4.350 -0.000 0.000 0.285 144 T C -0.539 174.264 174.700 0.172 0.000 0.981 144 T CA -0.545 61.656 62.100 0.168 0.000 0.965 144 T CB 1.037 69.925 68.868 0.034 0.000 0.927 144 T HN 0.233 nan 8.240 nan 0.000 0.448 145 V N 4.182 124.230 119.914 0.223 0.000 2.398 145 V HA 0.460 4.580 4.120 -0.000 0.000 0.286 145 V C 0.345 176.403 176.094 -0.059 0.000 1.026 145 V CA -0.707 61.641 62.300 0.079 0.000 0.868 145 V CB 1.725 33.599 31.823 0.085 0.000 0.982 145 V HN 0.918 nan 8.190 nan 0.000 0.443 146 T N 4.898 119.373 114.554 -0.131 0.000 2.794 146 T HA 0.687 5.037 4.350 -0.000 0.000 0.280 146 T C -0.316 174.168 174.700 -0.360 0.000 0.987 146 T CA -0.420 61.566 62.100 -0.190 0.000 0.993 146 T CB 1.531 70.371 68.868 -0.046 0.000 0.939 146 T HN 0.767 nan 8.240 nan 0.000 0.449 147 V N 1.551 121.128 119.914 -0.561 0.000 3.078 147 V HA 0.711 4.830 4.120 -0.000 0.000 0.311 147 V C -1.116 174.659 176.094 -0.531 0.000 1.138 147 V CA -1.231 60.683 62.300 -0.643 0.000 1.007 147 V CB 2.142 33.360 31.823 -1.009 0.000 1.045 147 V HN 0.834 nan 8.190 nan 0.000 0.432 148 Q N 1.662 121.218 119.800 -0.407 0.000 2.348 148 Q HA 0.391 4.731 4.340 -0.000 0.000 0.265 148 Q C -1.225 174.528 176.000 -0.411 0.000 0.998 148 Q CA -0.458 55.120 55.803 -0.375 0.000 0.831 148 Q CB 1.540 30.049 28.738 -0.380 0.000 1.251 148 Q HN 0.959 nan 8.270 nan 0.000 0.456 149 D N 2.372 122.654 120.400 -0.196 0.000 2.365 149 D HA 0.044 4.684 4.640 -0.000 0.000 0.237 149 D C 0.405 176.640 176.300 -0.108 0.000 1.190 149 D CA 0.001 53.968 54.000 -0.055 0.000 0.867 149 D CB 0.638 41.553 40.800 0.192 0.000 1.050 149 D HN 0.627 nan 8.370 nan 0.000 0.491 150 H N 2.334 121.446 119.070 0.071 0.000 2.524 150 H HA -0.027 4.529 4.556 -0.000 0.000 0.282 150 H C 1.354 176.718 175.328 0.061 0.000 1.016 150 H CA 0.814 56.897 56.048 0.058 0.000 1.270 150 H CB 0.216 30.006 29.762 0.047 0.000 1.394 150 H HN 0.402 nan 8.280 nan 0.000 0.568 151 T N -0.026 114.621 114.554 0.154 0.000 2.812 151 T HA -0.091 4.259 4.350 -0.000 0.000 0.264 151 T C 1.982 176.735 174.700 0.089 0.000 1.042 151 T CA 1.903 64.071 62.100 0.114 0.000 1.140 151 T CB -0.120 68.808 68.868 0.100 0.000 0.870 151 T HN 0.560 nan 8.240 nan 0.000 0.445 152 T N -1.071 113.532 114.554 0.082 0.000 3.105 152 T HA 0.206 4.555 4.350 -0.000 0.000 0.253 152 T C 0.380 175.119 174.700 0.065 0.000 1.047 152 T CA 0.205 62.343 62.100 0.065 0.000 0.944 152 T CB -0.222 68.678 68.868 0.054 0.000 1.016 152 T HN 0.191 nan 8.240 nan 0.000 0.544 153 D N 0.975 121.421 120.400 0.077 0.000 2.704 153 D HA -0.141 4.499 4.640 -0.000 0.000 0.232 153 D C -0.757 175.570 176.300 0.047 0.000 1.183 153 D CA 0.897 54.940 54.000 0.072 0.000 0.647 153 D CB -1.422 39.430 40.800 0.086 0.000 1.013 153 D HN 0.498 nan 8.370 nan 0.000 0.415 154 T N 0.775 115.355 114.554 0.042 0.000 2.876 154 T HA 0.651 5.001 4.350 -0.000 0.000 0.289 154 T C 0.295 175.036 174.700 0.068 0.000 1.014 154 T CA -0.608 61.536 62.100 0.074 0.000 0.986 154 T CB 1.314 70.251 68.868 0.116 0.000 1.021 154 T HN 0.116 nan 8.240 nan 0.000 0.458 155 I N 3.962 124.569 120.570 0.060 0.000 2.378 155 I HA 0.554 4.724 4.170 -0.000 0.000 0.291 155 I C -0.894 175.276 176.117 0.089 0.000 0.992 155 I CA -0.915 60.383 61.300 -0.003 0.000 1.154 155 I CB 1.106 39.087 38.000 -0.031 0.000 1.315 155 I HN 0.716 nan 8.210 nan 0.000 0.448 156 Y N 3.691 123.967 120.300 -0.039 0.000 2.644 156 Y HA 0.809 5.358 4.550 -0.000 0.000 0.338 156 Y C -0.731 175.157 175.900 -0.020 0.000 1.119 156 Y CA -1.162 56.927 58.100 -0.018 0.000 1.060 156 Y CB 1.334 39.793 38.460 -0.001 0.000 1.294 156 Y HN 0.476 nan 8.280 nan 0.000 0.472 157 S N 1.103 116.897 115.700 0.158 0.000 2.570 157 S HA 0.992 5.461 4.470 -0.000 0.000 0.286 157 S C -1.141 173.570 174.600 0.184 0.000 1.099 157 S CA -0.246 58.001 58.200 0.078 0.000 0.913 157 S CB 1.772 64.993 63.200 0.034 0.000 1.085 157 S HN 1.679 nan 8.310 nan 0.000 0.480 158 A N 0.786 123.711 122.820 0.176 0.000 2.539 158 A HA 0.931 5.250 4.320 -0.000 0.000 0.296 158 A C -0.393 177.170 177.584 -0.035 0.000 1.073 158 A CA -0.612 51.468 52.037 0.071 0.000 0.700 158 A CB 1.215 20.283 19.000 0.113 0.000 1.296 158 A HN 1.820 nan 8.150 nan 0.000 0.405 159 A N 0.621 123.294 122.820 -0.245 0.000 2.309 159 A HA 0.794 5.113 4.320 -0.000 0.000 0.298 159 A C -0.998 176.306 177.584 -0.466 0.000 1.165 159 A CA -0.068 51.859 52.037 -0.183 0.000 0.821 159 A CB -0.172 18.750 19.000 -0.130 0.000 1.102 159 A HN 0.756 nan 8.150 nan 0.000 0.500 160 F N 0.313 120.357 119.950 0.158 0.000 2.576 160 F HA 0.332 4.858 4.527 -0.000 0.000 0.313 160 F C 0.717 176.660 175.800 0.239 0.000 1.078 160 F CA -0.660 57.445 58.000 0.175 0.000 0.921 160 F CB 2.277 41.379 39.000 0.170 0.000 1.232 160 F HN 0.656 nan 8.300 nan 0.000 0.459 161 D N 0.744 121.356 120.400 0.354 0.000 2.194 161 D HA -0.054 4.585 4.640 -0.000 0.000 0.204 161 D C -0.459 175.835 176.300 -0.010 0.000 0.964 161 D CA 1.672 55.751 54.000 0.133 0.000 0.846 161 D CB 0.283 41.121 40.800 0.063 0.000 0.962 161 D HN 0.306 nan 8.370 nan 0.000 0.490 162 Y N -0.911 119.623 120.300 0.390 0.000 2.588 162 Y HA 0.418 4.968 4.550 -0.000 0.000 0.343 162 Y C -0.410 175.420 175.900 -0.116 0.000 1.065 162 Y CA -1.038 57.207 58.100 0.243 0.000 1.038 162 Y CB 2.202 40.796 38.460 0.223 0.000 1.297 162 Y HN -0.424 nan 8.280 nan 0.000 0.467 163 V N 2.439 122.175 119.914 -0.296 0.000 2.709 163 V HA 0.622 4.742 4.120 -0.000 0.000 0.308 163 V C -1.190 174.520 176.094 -0.640 0.000 1.062 163 V CA -0.909 61.029 62.300 -0.602 0.000 0.901 163 V CB 2.036 33.282 31.823 -0.962 0.000 1.003 163 V HN 0.508 nan 8.190 nan 0.000 0.425 164 V N 3.106 122.706 119.914 -0.523 0.000 2.444 164 V HA 0.379 4.498 4.120 -0.000 0.000 0.294 164 V C -0.175 175.648 176.094 -0.453 0.000 1.022 164 V CA -0.534 61.503 62.300 -0.438 0.000 0.850 164 V CB 1.640 33.304 31.823 -0.266 0.000 0.992 164 V HN 1.035 nan 8.190 nan 0.000 0.426 165 C N 5.869 124.849 119.300 -0.532 0.000 2.295 165 C HA 0.619 5.079 4.460 -0.000 0.000 0.331 165 C C 0.786 175.743 174.990 -0.054 0.000 1.280 165 C CA -0.142 58.692 59.018 -0.307 0.000 1.746 165 C CB -0.711 26.770 27.740 -0.433 0.000 2.328 165 C HN 1.001 nan 8.230 nan 0.000 0.521 166 C N 4.710 124.022 119.300 0.020 0.000 2.887 166 C HA 0.219 4.679 4.460 -0.000 0.000 0.240 166 C C 1.663 176.709 174.990 0.094 0.000 1.872 166 C CA -0.091 58.955 59.018 0.048 0.000 1.626 166 C CB -1.673 26.055 27.740 -0.021 0.000 3.115 166 C HN 0.991 nan 8.230 nan 0.000 0.488 167 T N -1.958 112.731 114.554 0.226 0.000 3.107 167 T HA 0.457 4.807 4.350 -0.000 0.000 0.249 167 T C 1.066 175.915 174.700 0.249 0.000 1.096 167 T CA 0.773 63.015 62.100 0.238 0.000 1.012 167 T CB 0.253 69.360 68.868 0.399 0.000 0.977 167 T HN 1.167 nan 8.240 nan 0.000 0.527 168 G N 2.267 111.192 108.800 0.210 0.000 2.829 168 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.628 168 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.628 168 G C -0.179 174.707 174.900 -0.023 0.000 1.412 168 G CA -0.082 45.066 45.100 0.080 0.000 0.864 168 G HN 1.091 nan 8.290 nan 0.000 0.544 169 H N -3.082 115.724 119.070 -0.439 0.000 2.865 169 H HA 0.576 5.132 4.556 -0.000 0.000 0.247 169 H C 0.202 175.121 175.328 -0.683 0.000 1.181 169 H CA -0.385 55.247 56.048 -0.694 0.000 0.975 169 H CB 0.191 29.239 29.762 -1.190 0.000 1.899 169 H HN 0.379 nan 8.280 nan 0.000 0.651 170 F N 0.416 120.059 119.950 -0.512 0.000 2.855 170 F HA 0.458 4.985 4.527 -0.000 0.000 0.317 170 F C 1.038 176.192 175.800 -1.076 0.000 1.169 170 F CA -0.395 57.048 58.000 -0.929 0.000 1.299 170 F CB 1.215 39.728 39.000 -0.812 0.000 0.962 170 F HN 0.216 nan 8.300 nan 0.000 0.506 171 S N -1.298 114.149 115.700 -0.421 0.000 2.575 171 S HA 0.096 4.565 4.470 -0.000 0.000 0.230 171 S C 0.799 175.255 174.600 -0.240 0.000 1.062 171 S CA 0.303 58.294 58.200 -0.349 0.000 0.913 171 S CB 0.458 63.324 63.200 -0.558 0.000 0.837 171 S HN 0.114 nan 8.310 nan 0.000 0.487 172 T N 4.730 119.258 114.554 -0.043 0.000 2.753 172 T HA 0.431 4.781 4.350 -0.000 0.000 0.297 172 T C -2.854 171.839 174.700 -0.011 0.000 0.981 172 T CA -1.382 60.655 62.100 -0.105 0.000 0.956 172 T CB 1.444 70.244 68.868 -0.114 0.000 0.936 172 T HN 0.027 nan 8.240 nan 0.000 0.463 173 P HA 0.136 nan 4.420 nan 0.000 0.275 173 P C -1.084 176.035 177.300 -0.301 0.000 1.228 173 P CA -0.520 62.232 63.100 -0.580 0.000 0.786 173 P CB 0.320 31.389 31.700 -1.052 0.000 0.927 174 Y N 3.632 123.753 120.300 -0.298 0.000 2.383 174 Y HA 0.400 4.950 4.550 -0.000 0.000 0.344 174 Y C -0.747 175.139 175.900 -0.022 0.000 0.986 174 Y CA -0.447 57.593 58.100 -0.099 0.000 1.175 174 Y CB 0.511 38.971 38.460 0.001 0.000 1.152 174 Y HN 0.034 nan 8.280 nan 0.000 0.511 175 V N 8.973 128.551 119.914 -0.559 0.000 2.327 175 V HA 0.334 4.453 4.120 -0.000 0.000 0.272 175 V C -2.109 173.759 176.094 -0.377 0.000 1.019 175 V CA -1.534 60.596 62.300 -0.283 0.000 0.814 175 V CB 0.311 32.057 31.823 -0.128 0.000 1.040 175 V HN 0.724 nan 8.190 nan 0.000 0.440 176 P HA 0.339 nan 4.420 nan 0.000 0.274 176 P C -0.467 176.745 177.300 -0.146 0.000 1.237 176 P CA -0.245 62.655 63.100 -0.334 0.000 0.793 176 P CB 1.557 33.102 31.700 -0.259 0.000 0.977 177 E N 0.370 120.399 120.200 -0.285 0.000 2.231 177 E HA 0.450 4.800 4.350 -0.000 0.000 0.277 177 E C -1.259 174.888 176.600 -0.755 0.000 0.999 177 E CA -0.529 55.697 56.400 -0.291 0.000 0.827 177 E CB 0.530 30.112 29.700 -0.197 0.000 1.101 177 E HN 0.245 nan 8.360 nan 0.000 0.393 178 F N 1.577 120.906 119.950 -1.035 0.000 2.532 178 F HA 0.223 4.750 4.527 -0.000 0.000 0.321 178 F C 0.464 175.758 175.800 -0.843 0.000 1.089 178 F CA -0.862 56.520 58.000 -1.029 0.000 0.926 178 F CB 1.643 39.849 39.000 -1.324 0.000 1.168 178 F HN 0.396 nan 8.300 nan 0.000 0.459 179 E N 1.248 121.278 120.200 -0.284 0.000 2.652 179 E HA 0.174 4.524 4.350 -0.000 0.000 0.255 179 E C 0.959 177.513 176.600 -0.077 0.000 0.952 179 E CA 1.297 57.602 56.400 -0.158 0.000 0.947 179 E CB 0.262 29.897 29.700 -0.109 0.000 0.912 179 E HN 0.952 nan 8.360 nan 0.000 0.489 180 G N 4.468 113.275 108.800 0.010 0.000 2.159 180 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.256 180 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.256 180 G C 0.492 175.576 174.900 0.306 0.000 0.977 180 G CA 0.149 45.325 45.100 0.126 0.000 0.652 180 G HN 0.572 nan 8.290 nan 0.000 0.531 181 F N 1.929 121.924 119.950 0.074 0.000 2.250 181 F HA -0.029 4.497 4.527 -0.000 0.000 0.301 181 F C 2.626 178.496 175.800 0.117 0.000 1.077 181 F CA 1.575 59.628 58.000 0.089 0.000 1.348 181 F CB -0.176 38.864 39.000 0.066 0.000 1.040 181 F HN 0.560 nan 8.300 nan 0.000 0.509 182 E N 0.586 120.950 120.200 0.273 0.000 2.347 182 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 182 E C 1.451 178.139 176.600 0.146 0.000 1.008 182 E CA 0.906 57.407 56.400 0.169 0.000 0.852 182 E CB -0.506 29.261 29.700 0.112 0.000 0.783 182 E HN 0.346 nan 8.360 nan 0.000 0.505 183 K N -0.166 120.342 120.400 0.180 0.000 2.308 183 K HA 0.130 4.449 4.320 -0.000 0.000 0.197 183 K C 0.510 177.207 176.600 0.161 0.000 1.049 183 K CA -0.276 56.097 56.287 0.142 0.000 0.991 183 K CB 0.068 32.645 32.500 0.128 0.000 0.836 183 K HN 0.025 nan 8.250 nan 0.000 0.500 184 F N 1.126 121.120 119.950 0.074 0.000 2.529 184 F HA 0.118 4.645 4.527 -0.000 0.000 0.365 184 F C 1.187 176.996 175.800 0.014 0.000 1.102 184 F CA -0.089 57.940 58.000 0.048 0.000 1.271 184 F CB 1.092 40.120 39.000 0.047 0.000 1.120 184 F HN 0.014 nan 8.300 nan 0.000 0.579 185 G N 4.067 112.353 108.800 -0.856 0.000 2.986 185 G HA2 0.254 4.214 3.960 -0.000 0.000 0.213 185 G HA3 0.254 4.214 3.960 -0.000 0.000 0.213 185 G C 0.569 175.081 174.900 -0.647 0.000 1.156 185 G CA 0.270 45.034 45.100 -0.560 0.000 0.763 185 G HN 1.008 nan 8.290 nan 0.000 0.547 186 G N -0.314 107.672 108.800 -1.356 0.000 2.504 186 G HA2 0.439 4.399 3.960 -0.000 0.000 0.288 186 G HA3 0.439 4.399 3.960 -0.000 0.000 0.288 186 G C -0.137 174.827 174.900 0.107 0.000 1.182 186 G CA -0.833 43.982 45.100 -0.475 0.000 0.894 186 G HN 0.296 nan 8.290 nan 0.000 0.521 187 R N -0.124 120.484 120.500 0.180 0.000 2.570 187 R HA 0.163 4.503 4.340 -0.000 0.000 0.277 187 R C -0.334 176.086 176.300 0.200 0.000 1.039 187 R CA 0.226 56.437 56.100 0.184 0.000 1.065 187 R CB 0.075 30.482 30.300 0.180 0.000 0.964 187 R HN 0.370 nan 8.270 nan 0.000 0.428 188 I N 6.945 127.557 120.570 0.070 0.000 2.465 188 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 188 I C -0.431 175.662 176.117 -0.040 0.000 1.014 188 I CA -0.961 60.276 61.300 -0.104 0.000 1.093 188 I CB 1.537 39.330 38.000 -0.345 0.000 1.267 188 I HN 0.559 nan 8.210 nan 0.000 0.431 189 L N 2.625 123.831 121.223 -0.029 0.000 2.568 189 L HA 0.638 4.978 4.340 -0.000 0.000 0.257 189 L C -1.002 175.908 176.870 0.066 0.000 1.024 189 L CA -0.879 53.998 54.840 0.061 0.000 0.854 189 L CB 2.275 44.414 42.059 0.134 0.000 1.460 189 L HN 0.513 nan 8.230 nan 0.000 0.409 190 H N 0.574 119.666 119.070 0.038 0.000 2.508 190 H HA 0.504 5.060 4.556 -0.000 0.000 0.344 190 H C 0.708 176.084 175.328 0.080 0.000 1.192 190 H CA 0.231 56.297 56.048 0.030 0.000 1.290 190 H CB 2.462 32.243 29.762 0.033 0.000 1.571 190 H HN 0.947 nan 8.280 nan 0.000 0.555 191 A N 2.420 125.057 122.820 -0.305 0.000 1.948 191 A HA -0.290 4.029 4.320 -0.000 0.000 0.220 191 A C 2.043 179.838 177.584 0.352 0.000 1.177 191 A CA 2.161 54.176 52.037 -0.036 0.000 0.636 191 A CB -1.139 17.763 19.000 -0.162 0.000 0.815 191 A HN 0.935 nan 8.150 nan 0.000 0.449 192 H N 0.114 119.522 119.070 0.564 0.000 2.460 192 H HA -0.112 4.444 4.556 -0.000 0.000 0.297 192 H C 0.636 176.140 175.328 0.293 0.000 1.103 192 H CA 1.896 58.223 56.048 0.465 0.000 1.292 192 H CB 0.032 30.044 29.762 0.416 0.000 1.376 192 H HN 0.464 nan 8.280 nan 0.000 0.531 193 D N -0.706 119.842 120.400 0.247 0.000 2.369 193 D HA -0.034 4.606 4.640 -0.000 0.000 0.211 193 D C -0.227 176.185 176.300 0.187 0.000 1.077 193 D CA -0.165 53.910 54.000 0.125 0.000 0.842 193 D CB -0.275 40.625 40.800 0.168 0.000 0.947 193 D HN 0.245 nan 8.370 nan 0.000 0.509 194 F N 2.378 122.384 119.950 0.094 0.000 2.538 194 F HA 0.083 4.610 4.527 -0.000 0.000 0.371 194 F C 1.241 177.136 175.800 0.159 0.000 1.087 194 F CA 0.206 58.272 58.000 0.111 0.000 1.250 194 F CB 0.703 39.709 39.000 0.010 0.000 1.110 194 F HN -0.317 nan 8.300 nan 0.000 0.570 195 R N 2.256 122.511 120.500 -0.408 0.000 2.502 195 R HA 0.138 4.478 4.340 -0.000 0.000 0.174 195 R C -0.611 175.433 176.300 -0.427 0.000 1.201 195 R CA 0.074 56.031 56.100 -0.238 0.000 1.151 195 R CB -0.439 29.831 30.300 -0.051 0.000 1.202 195 R HN 0.512 nan 8.270 nan 0.000 0.509 196 D N 0.653 120.797 120.400 -0.427 0.000 2.303 196 D HA 0.356 4.996 4.640 -0.000 0.000 0.236 196 D C 0.399 176.537 176.300 -0.271 0.000 1.068 196 D CA -0.140 53.650 54.000 -0.350 0.000 0.830 196 D CB 2.111 42.798 40.800 -0.188 0.000 1.109 196 D HN 0.185 nan 8.370 nan 0.000 0.496 197 A N 4.363 127.143 122.820 -0.068 0.000 2.070 197 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 197 A C 2.221 179.942 177.584 0.229 0.000 1.159 197 A CA 0.725 52.928 52.037 0.277 0.000 0.656 197 A CB -0.355 18.855 19.000 0.350 0.000 0.800 197 A HN 0.743 nan 8.150 nan 0.000 0.453 198 L N -0.603 120.680 121.223 0.100 0.000 2.261 198 L HA -0.199 4.141 4.340 -0.000 0.000 0.216 198 L C 2.491 179.338 176.870 -0.039 0.000 1.114 198 L CA 1.566 56.452 54.840 0.076 0.000 0.777 198 L CB -0.370 41.732 42.059 0.072 0.000 0.910 198 L HN 0.597 nan 8.230 nan 0.000 0.440 199 E N 0.233 120.305 120.200 -0.213 0.000 2.347 199 E HA -0.167 4.182 4.350 -0.000 0.000 0.196 199 E C 0.874 177.064 176.600 -0.684 0.000 1.008 199 E CA 0.809 56.894 56.400 -0.525 0.000 0.852 199 E CB 0.209 29.427 29.700 -0.803 0.000 0.783 199 E HN 0.498 nan 8.360 nan 0.000 0.505 200 F N 0.696 120.688 119.950 0.070 0.000 2.735 200 F HA 0.289 4.816 4.527 -0.000 0.000 0.304 200 F C 0.485 176.325 175.800 0.066 0.000 1.119 200 F CA -0.485 57.558 58.000 0.071 0.000 1.280 200 F CB 0.280 39.337 39.000 0.094 0.000 0.994 200 F HN -0.278 nan 8.300 nan 0.000 0.520 201 K N 1.657 122.151 120.400 0.156 0.000 2.448 201 K HA -0.054 4.265 4.320 -0.000 0.000 0.278 201 K C 0.170 176.825 176.600 0.092 0.000 1.009 201 K CA 0.582 56.941 56.287 0.121 0.000 0.995 201 K CB 0.192 32.740 32.500 0.079 0.000 0.917 201 K HN 0.236 nan 8.250 nan 0.000 0.481 202 D N 1.865 122.315 120.400 0.084 0.000 2.837 202 D HA -0.176 4.464 4.640 -0.000 0.000 0.230 202 D C -0.944 175.399 176.300 0.072 0.000 1.152 202 D CA 1.270 55.308 54.000 0.065 0.000 0.736 202 D CB -0.628 40.197 40.800 0.043 0.000 1.084 202 D HN 0.549 nan 8.370 nan 0.000 0.429 203 K N -0.624 119.837 120.400 0.101 0.000 2.395 203 K HA 0.563 4.882 4.320 -0.000 0.000 0.247 203 K C -0.222 176.424 176.600 0.077 0.000 0.973 203 K CA -0.665 55.686 56.287 0.106 0.000 0.828 203 K CB 1.719 34.322 32.500 0.171 0.000 1.272 203 K HN -0.218 nan 8.250 nan 0.000 0.439 204 T N 1.303 115.889 114.554 0.055 0.000 2.767 204 T HA 0.368 4.718 4.350 -0.000 0.000 0.288 204 T C -0.610 174.080 174.700 -0.018 0.000 0.963 204 T CA -0.623 61.480 62.100 0.005 0.000 1.019 204 T CB 0.780 69.654 68.868 0.011 0.000 0.923 204 T HN 0.157 nan 8.240 nan 0.000 0.468 205 V N 4.510 124.355 119.914 -0.115 0.000 2.531 205 V HA 0.489 4.609 4.120 -0.000 0.000 0.301 205 V C -0.574 175.360 176.094 -0.267 0.000 1.034 205 V CA -0.987 61.190 62.300 -0.206 0.000 0.865 205 V CB 1.845 33.466 31.823 -0.337 0.000 0.995 205 V HN 0.710 nan 8.190 nan 0.000 0.424 206 L N 6.425 127.503 121.223 -0.242 0.000 2.295 206 L HA 0.680 5.020 4.340 -0.000 0.000 0.285 206 L C -0.887 175.803 176.870 -0.301 0.000 1.035 206 L CA 0.091 54.789 54.840 -0.237 0.000 0.806 206 L CB 1.235 43.199 42.059 -0.159 0.000 1.214 206 L HN 0.571 nan 8.230 nan 0.000 0.426 207 L N 6.126 127.162 121.223 -0.311 0.000 2.319 207 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 207 L C -0.713 176.039 176.870 -0.196 0.000 1.005 207 L CA -0.737 53.922 54.840 -0.301 0.000 0.828 207 L CB 1.737 43.577 42.059 -0.365 0.000 1.227 207 L HN 0.328 nan 8.230 nan 0.000 0.415 208 V N 2.625 122.435 119.914 -0.173 0.000 2.439 208 V HA 0.897 5.017 4.120 -0.000 0.000 0.282 208 V C 0.643 176.714 176.094 -0.039 0.000 1.039 208 V CA -0.159 62.079 62.300 -0.104 0.000 0.913 208 V CB 0.886 32.628 31.823 -0.134 0.000 0.983 208 V HN 0.988 nan 8.190 nan 0.000 0.460 209 G N 3.918 112.735 108.800 0.029 0.000 2.570 209 G HA2 0.078 4.038 3.960 -0.000 0.000 0.686 209 G HA3 0.078 4.038 3.960 -0.000 0.000 0.686 209 G C -0.198 174.748 174.900 0.075 0.000 1.257 209 G CA -0.251 44.891 45.100 0.070 0.000 0.846 209 G HN 1.548 nan 8.290 nan 0.000 0.627 210 S N -1.176 114.581 115.700 0.095 0.000 2.902 210 S HA 0.717 5.187 4.470 -0.000 0.000 0.250 210 S C 0.431 175.056 174.600 0.042 0.000 1.046 210 S CA 0.863 59.115 58.200 0.086 0.000 1.069 210 S CB 0.793 64.057 63.200 0.106 0.000 0.967 210 S HN 1.638 nan 8.310 nan 0.000 0.530 211 S N -0.443 115.287 115.700 0.050 0.000 2.788 211 S HA 0.599 5.069 4.470 -0.000 0.000 0.291 211 S C 0.634 175.242 174.600 0.014 0.000 1.061 211 S CA -0.536 57.672 58.200 0.013 0.000 0.923 211 S CB 0.010 63.287 63.200 0.128 0.000 1.339 211 S HN 0.267 nan 8.310 nan 0.000 0.591 212 Y N 1.488 121.820 120.300 0.053 0.000 2.151 212 Y HA -0.140 4.409 4.550 -0.000 0.000 0.284 212 Y C 2.984 178.935 175.900 0.084 0.000 1.166 212 Y CA 2.047 60.185 58.100 0.062 0.000 1.163 212 Y CB -0.587 37.886 38.460 0.020 0.000 0.974 212 Y HN 0.426 nan 8.280 nan 0.000 0.511 213 S N -0.183 115.651 115.700 0.223 0.000 2.368 213 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 213 S C 2.320 176.937 174.600 0.028 0.000 1.029 213 S CA 0.885 59.163 58.200 0.131 0.000 0.988 213 S CB -0.721 62.525 63.200 0.077 0.000 0.838 213 S HN 0.512 nan 8.310 nan 0.000 0.462 214 A N 2.052 124.885 122.820 0.022 0.000 1.877 214 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 214 A C 2.048 179.678 177.584 0.076 0.000 1.186 214 A CA 1.510 53.532 52.037 -0.025 0.000 0.620 214 A CB -0.675 18.325 19.000 -0.001 0.000 0.822 214 A HN 0.554 nan 8.150 nan 0.000 0.443 215 E N -0.482 119.825 120.200 0.178 0.000 2.049 215 E HA -0.262 4.088 4.350 -0.000 0.000 0.198 215 E C 1.743 178.533 176.600 0.318 0.000 1.007 215 E CA 1.592 58.187 56.400 0.324 0.000 0.809 215 E CB -0.261 29.583 29.700 0.240 0.000 0.749 215 E HN 0.677 nan 8.360 nan 0.000 0.450 216 D N 0.006 120.550 120.400 0.240 0.000 2.162 216 D HA -0.036 4.603 4.640 -0.000 0.000 0.203 216 D C 1.826 178.215 176.300 0.149 0.000 0.967 216 D CA 0.614 54.782 54.000 0.280 0.000 0.840 216 D CB 0.128 41.161 40.800 0.389 0.000 0.972 216 D HN 0.072 nan 8.370 nan 0.000 0.482 217 I N -0.127 120.383 120.570 -0.099 0.000 2.439 217 I HA -0.041 4.128 4.170 -0.000 0.000 0.251 217 I C 2.414 178.320 176.117 -0.353 0.000 1.139 217 I CA 0.903 61.891 61.300 -0.520 0.000 1.438 217 I CB -0.375 37.073 38.000 -0.920 0.000 1.085 217 I HN 0.066 nan 8.210 nan 0.000 0.427 218 G N 0.420 109.092 108.800 -0.213 0.000 2.480 218 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 218 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 218 G C 1.746 176.704 174.900 0.097 0.000 1.200 218 G CA 1.017 45.894 45.100 -0.372 0.000 0.782 218 G HN 0.362 nan 8.290 nan 0.000 0.554 219 S N 0.637 116.658 115.700 0.535 0.000 2.380 219 S HA -0.182 4.287 4.470 -0.000 0.000 0.229 219 S C 2.422 177.409 174.600 0.644 0.000 1.043 219 S CA 1.554 60.175 58.200 0.702 0.000 1.038 219 S CB -0.259 63.261 63.200 0.534 0.000 0.872 219 S HN 0.399 nan 8.310 nan 0.000 0.456 220 Q N 0.122 120.204 119.800 0.471 0.000 2.167 220 Q HA 0.005 4.345 4.340 -0.000 0.000 0.202 220 Q C 2.488 178.777 176.000 0.482 0.000 0.970 220 Q CA 0.864 56.989 55.803 0.536 0.000 0.855 220 Q CB -0.921 28.120 28.738 0.506 0.000 0.911 220 Q HN 0.585 nan 8.270 nan 0.000 0.438 221 C N 0.150 119.635 119.300 0.308 0.000 2.466 221 C HA -0.111 4.349 4.460 -0.000 0.000 0.278 221 C C 2.554 177.714 174.990 0.284 0.000 1.288 221 C CA 0.256 59.432 59.018 0.264 0.000 1.722 221 C CB -1.152 26.609 27.740 0.035 0.000 2.017 221 C HN 0.527 nan 8.230 nan 0.000 0.488 222 Y N 2.679 123.084 120.300 0.176 0.000 2.097 222 Y HA -0.246 4.304 4.550 -0.000 0.000 0.282 222 Y C 2.507 178.514 175.900 0.179 0.000 1.152 222 Y CA 2.315 60.538 58.100 0.205 0.000 1.136 222 Y CB -0.696 37.977 38.460 0.355 0.000 0.975 222 Y HN 0.276 nan 8.280 nan 0.000 0.498 223 K N -1.245 119.138 120.400 -0.029 0.000 2.211 223 K HA -0.213 4.107 4.320 -0.000 0.000 0.204 223 K C 0.617 176.923 176.600 -0.490 0.000 1.047 223 K CA 1.762 57.806 56.287 -0.404 0.000 0.935 223 K CB -0.402 31.883 32.500 -0.358 0.000 0.728 223 K HN 0.487 nan 8.250 nan 0.000 0.452 224 Y N -0.947 119.265 120.300 -0.146 0.000 2.584 224 Y HA 0.285 4.835 4.550 -0.000 0.000 0.254 224 Y C 0.829 176.697 175.900 -0.054 0.000 1.177 224 Y CA 0.091 58.115 58.100 -0.127 0.000 1.216 224 Y CB 1.630 40.040 38.460 -0.083 0.000 1.172 224 Y HN 0.239 nan 8.280 nan 0.000 0.529 225 G N -0.168 108.656 108.800 0.040 0.000 2.143 225 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.175 225 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.175 225 G C 0.203 175.158 174.900 0.092 0.000 1.004 225 G CA -0.390 44.730 45.100 0.033 0.000 0.671 225 G HN 0.527 nan 8.290 nan 0.000 0.512 226 A N 0.242 123.143 122.820 0.134 0.000 2.540 226 A HA 0.571 4.891 4.320 -0.000 0.000 0.239 226 A C 1.466 179.113 177.584 0.105 0.000 1.061 226 A CA 1.461 53.576 52.037 0.131 0.000 0.758 226 A CB 0.380 19.444 19.000 0.108 0.000 0.991 226 A HN 0.783 nan 8.150 nan 0.000 0.502 227 K N 1.248 121.697 120.400 0.083 0.000 2.026 227 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 227 K C 0.695 177.334 176.600 0.066 0.000 1.048 227 K CA 1.952 58.280 56.287 0.069 0.000 0.929 227 K CB -0.059 32.473 32.500 0.053 0.000 0.713 227 K HN 0.698 nan 8.250 nan 0.000 0.439 228 K N -0.420 119.999 120.400 0.032 0.000 2.551 228 K HA 0.349 4.669 4.320 -0.000 0.000 0.269 228 K C -1.894 174.644 176.600 -0.103 0.000 0.949 228 K CA -0.785 55.499 56.287 -0.004 0.000 0.849 228 K CB 1.311 33.806 32.500 -0.008 0.000 1.411 228 K HN 0.046 nan 8.250 nan 0.000 0.432 229 L N 4.123 125.220 121.223 -0.209 0.000 2.386 229 L HA 0.625 4.965 4.340 -0.000 0.000 0.271 229 L C -0.767 175.809 176.870 -0.489 0.000 0.993 229 L CA -0.857 53.692 54.840 -0.485 0.000 0.819 229 L CB 1.929 43.410 42.059 -0.963 0.000 1.294 229 L HN 0.518 nan 8.230 nan 0.000 0.414 230 I N 1.293 121.588 120.570 -0.459 0.000 2.608 230 I HA 0.580 4.750 4.170 -0.000 0.000 0.295 230 I C -0.422 175.468 176.117 -0.378 0.000 1.049 230 I CA -0.449 60.639 61.300 -0.353 0.000 1.063 230 I CB 2.420 40.272 38.000 -0.247 0.000 1.248 230 I HN 0.647 nan 8.210 nan 0.000 0.424 231 S N 3.640 119.189 115.700 -0.253 0.000 2.538 231 S HA 0.772 5.242 4.470 -0.000 0.000 0.288 231 S C -0.645 173.922 174.600 -0.054 0.000 1.108 231 S CA -0.751 57.353 58.200 -0.160 0.000 0.971 231 S CB 1.497 64.639 63.200 -0.096 0.000 1.041 231 S HN 0.792 nan 8.310 nan 0.000 0.483 232 C N 1.566 120.856 119.300 -0.016 0.000 2.493 232 C HA 0.970 5.430 4.460 -0.000 0.000 0.326 232 C C -0.858 174.167 174.990 0.059 0.000 1.200 232 C CA -1.214 57.804 59.018 -0.001 0.000 1.739 232 C CB -0.555 27.212 27.740 0.045 0.000 2.300 232 C HN 0.989 nan 8.230 nan 0.000 0.500 233 Y N -0.470 119.851 120.300 0.036 0.000 2.446 233 Y HA 0.720 5.269 4.550 -0.000 0.000 0.345 233 Y C 1.004 176.943 175.900 0.065 0.000 0.984 233 Y CA -1.285 56.840 58.100 0.042 0.000 1.058 233 Y CB 0.959 39.433 38.460 0.024 0.000 1.220 233 Y HN 0.847 nan 8.280 nan 0.000 0.455 234 R N 0.643 121.246 120.500 0.171 0.000 2.062 234 R HA -0.065 4.275 4.340 -0.000 0.000 0.226 234 R C 1.446 177.845 176.300 0.166 0.000 1.125 234 R CA 2.205 58.376 56.100 0.118 0.000 0.966 234 R CB -0.119 30.262 30.300 0.136 0.000 0.861 234 R HN 1.016 nan 8.270 nan 0.000 0.433 235 T N -2.209 112.505 114.554 0.266 0.000 3.182 235 T HA 0.436 4.786 4.350 -0.000 0.000 0.244 235 T C -0.105 174.774 174.700 0.297 0.000 0.981 235 T CA 0.254 62.491 62.100 0.229 0.000 1.182 235 T CB 0.267 69.208 68.868 0.122 0.000 1.043 235 T HN 0.238 nan 8.240 nan 0.000 0.424 236 A N 2.315 125.236 122.820 0.167 0.000 2.401 236 A HA 0.835 5.155 4.320 -0.000 0.000 0.310 236 A C -2.949 174.289 177.584 -0.576 0.000 1.075 236 A CA -1.977 49.969 52.037 -0.152 0.000 0.746 236 A CB 1.251 20.177 19.000 -0.125 0.000 1.277 236 A HN 0.393 nan 8.150 nan 0.000 0.425 237 P HA 0.174 nan 4.420 nan 0.000 0.272 237 P C 0.982 178.023 177.300 -0.432 0.000 1.223 237 P CA -0.216 62.281 63.100 -1.004 0.000 0.784 237 P CB 0.387 31.582 31.700 -0.841 0.000 0.923 238 M N 0.932 120.390 119.600 -0.236 0.000 2.080 238 M HA -0.082 4.398 4.480 -0.000 0.000 0.260 238 M C 1.623 177.606 176.300 -0.529 0.000 1.068 238 M CA 2.271 57.413 55.300 -0.263 0.000 1.109 238 M CB -1.207 31.433 32.600 0.066 0.000 1.342 238 M HN 0.728 nan 8.290 nan 0.000 0.405 239 G N -1.030 107.551 108.800 -0.365 0.000 2.175 239 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 239 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 239 G C -0.138 174.451 174.900 -0.518 0.000 0.982 239 G CA -0.247 44.604 45.100 -0.415 0.000 0.641 239 G HN 0.352 nan 8.290 nan 0.000 0.527 240 Y N 0.351 120.344 120.300 -0.513 0.000 2.299 240 Y HA 0.513 5.063 4.550 -0.000 0.000 0.335 240 Y C 1.135 176.378 175.900 -1.096 0.000 1.287 240 Y CA -0.679 56.874 58.100 -0.913 0.000 1.424 240 Y CB 0.587 38.222 38.460 -1.376 0.000 1.326 240 Y HN 0.002 nan 8.280 nan 0.000 0.567 241 K N 2.553 122.529 120.400 -0.707 0.000 2.273 241 K HA 0.131 4.450 4.320 -0.000 0.000 0.287 241 K C -1.444 174.703 176.600 -0.756 0.000 1.089 241 K CA -0.185 55.750 56.287 -0.587 0.000 0.909 241 K CB 0.157 32.456 32.500 -0.336 0.000 1.123 241 K HN 0.582 nan 8.250 nan 0.000 0.473 242 W N 4.284 125.365 121.300 -0.364 0.000 2.253 242 W HA 0.273 4.933 4.660 -0.000 0.000 0.348 242 W C -1.500 174.812 176.519 -0.345 0.000 1.229 242 W CA -1.801 55.214 57.345 -0.550 0.000 1.335 242 W CB -0.248 28.674 29.460 -0.897 0.000 1.165 242 W HN 0.526 nan 8.180 nan 0.000 0.631 243 P HA -0.073 nan 4.420 nan 0.000 0.273 243 P C 0.548 177.866 177.300 0.029 0.000 1.258 243 P CA 0.088 63.118 63.100 -0.116 0.000 0.802 243 P CB 0.581 31.997 31.700 -0.474 0.000 1.040 244 E N 0.151 120.383 120.200 0.052 0.000 2.107 244 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 244 E C 0.964 177.627 176.600 0.104 0.000 0.982 244 E CA 0.825 57.270 56.400 0.075 0.000 0.809 244 E CB -0.216 29.528 29.700 0.072 0.000 0.756 244 E HN 0.463 nan 8.360 nan 0.000 0.459 245 N N -0.052 118.730 118.700 0.135 0.000 2.362 245 N HA -0.089 4.651 4.740 -0.000 0.000 0.211 245 N C -0.650 174.962 175.510 0.170 0.000 1.170 245 N CA 0.144 53.278 53.050 0.139 0.000 0.828 245 N CB -0.038 38.543 38.487 0.156 0.000 1.034 245 N HN 0.100 nan 8.380 nan 0.000 0.475 246 W N 2.426 123.694 121.300 -0.054 0.000 2.715 246 W HA 0.400 5.060 4.660 -0.000 0.000 0.331 246 W C -1.696 174.753 176.519 -0.116 0.000 1.031 246 W CA -1.184 56.087 57.345 -0.124 0.000 1.237 246 W CB 1.138 30.497 29.460 -0.169 0.000 1.378 246 W HN -0.050 nan 8.180 nan 0.000 0.454 247 D N 2.984 123.544 120.400 0.265 0.000 2.350 247 D HA 0.321 4.961 4.640 -0.000 0.000 0.238 247 D C -1.173 175.191 176.300 0.107 0.000 0.989 247 D CA -0.677 53.407 54.000 0.140 0.000 0.921 247 D CB 2.285 43.084 40.800 -0.002 0.000 1.297 247 D HN 0.346 nan 8.370 nan 0.000 0.490 248 E N 0.283 120.526 120.200 0.071 0.000 2.145 248 E HA 0.397 4.747 4.350 -0.000 0.000 0.270 248 E C -0.630 176.008 176.600 0.063 0.000 0.906 248 E CA -0.583 55.866 56.400 0.082 0.000 0.761 248 E CB 1.517 31.309 29.700 0.153 0.000 1.116 248 E HN 0.207 nan 8.360 nan 0.000 0.408 249 R N 3.420 123.907 120.500 -0.022 0.000 2.902 249 R HA 0.495 4.835 4.340 -0.000 0.000 0.258 249 R C -2.432 173.716 176.300 -0.254 0.000 1.071 249 R CA -2.146 53.866 56.100 -0.146 0.000 1.024 249 R CB 1.276 31.253 30.300 -0.538 0.000 1.184 249 R HN 0.362 nan 8.270 nan 0.000 0.492 250 P HA -0.004 nan 4.420 nan 0.000 0.274 250 P C -0.775 176.330 177.300 -0.325 0.000 1.260 250 P CA -0.424 62.265 63.100 -0.685 0.000 0.793 250 P CB 0.398 31.944 31.700 -0.256 0.000 1.048 251 N N 0.269 118.801 118.700 -0.280 0.000 2.441 251 N HA 0.008 4.748 4.740 -0.000 0.000 0.251 251 N C -0.494 175.054 175.510 0.064 0.000 1.242 251 N CA -0.044 52.966 53.050 -0.068 0.000 0.898 251 N CB -0.263 38.222 38.487 -0.004 0.000 1.100 251 N HN 0.258 nan 8.380 nan 0.000 0.443 252 L N 3.552 124.775 121.223 0.001 0.000 2.490 252 L HA 0.017 4.357 4.340 -0.000 0.000 0.274 252 L C 1.094 177.930 176.870 -0.057 0.000 1.201 252 L CA 0.316 55.002 54.840 -0.257 0.000 0.869 252 L CB 0.622 42.328 42.059 -0.587 0.000 1.123 252 L HN 0.514 nan 8.230 nan 0.000 0.484 253 V N 1.874 121.730 119.914 -0.097 0.000 3.307 253 V HA 0.447 4.567 4.120 -0.000 0.000 0.244 253 V C 0.479 176.579 176.094 0.009 0.000 1.196 253 V CA 0.509 62.821 62.300 0.019 0.000 1.132 253 V CB -0.551 31.271 31.823 -0.001 0.000 0.875 253 V HN 0.994 nan 8.190 nan 0.000 0.468 254 R N -1.083 119.387 120.500 -0.050 0.000 2.741 254 R HA 0.755 5.095 4.340 -0.000 0.000 0.276 254 R C -2.522 173.792 176.300 0.024 0.000 1.028 254 R CA -0.462 55.617 56.100 -0.035 0.000 0.865 254 R CB 2.094 32.347 30.300 -0.079 0.000 1.268 254 R HN -0.048 nan 8.270 nan 0.000 0.475 255 V N 0.903 120.861 119.914 0.073 0.000 3.130 255 V HA 0.446 4.566 4.120 -0.000 0.000 0.310 255 V C -1.140 175.098 176.094 0.240 0.000 1.158 255 V CA -0.173 62.231 62.300 0.174 0.000 1.029 255 V CB 2.263 34.146 31.823 0.100 0.000 1.057 255 V HN 1.055 nan 8.190 nan 0.000 0.436 256 D N -0.021 120.585 120.400 0.343 0.000 2.808 256 D HA 0.213 4.853 4.640 -0.000 0.000 0.249 256 D C 1.060 177.540 176.300 0.300 0.000 1.151 256 D CA 0.436 54.599 54.000 0.273 0.000 1.089 256 D CB 0.731 41.681 40.800 0.250 0.000 1.295 256 D HN 0.353 nan 8.370 nan 0.000 0.631 257 T N -1.690 112.974 114.554 0.183 0.000 2.803 257 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 257 T C 0.949 175.668 174.700 0.032 0.000 1.052 257 T CA 2.081 64.237 62.100 0.094 0.000 1.136 257 T CB -0.195 68.698 68.868 0.042 0.000 0.864 257 T HN 0.456 nan 8.240 nan 0.000 0.467 258 E N -0.777 119.498 120.200 0.124 0.000 2.633 258 E HA 0.217 4.566 4.350 -0.000 0.000 0.222 258 E C -0.307 176.417 176.600 0.207 0.000 0.899 258 E CA -0.285 56.170 56.400 0.093 0.000 1.292 258 E CB 0.733 30.454 29.700 0.034 0.000 1.257 258 E HN 0.363 nan 8.360 nan 0.000 0.626 259 N N 0.126 118.954 118.700 0.213 0.000 2.405 259 N HA 0.558 5.298 4.740 -0.000 0.000 0.285 259 N C -1.176 174.294 175.510 -0.066 0.000 1.262 259 N CA -0.467 52.595 53.050 0.020 0.000 0.773 259 N CB 2.064 40.446 38.487 -0.176 0.000 1.490 259 N HN -0.059 nan 8.380 nan 0.000 0.486 260 A N 0.804 123.441 122.820 -0.305 0.000 2.337 260 A HA 0.719 5.039 4.320 -0.000 0.000 0.329 260 A C -1.642 175.436 177.584 -0.843 0.000 1.146 260 A CA -0.435 51.317 52.037 -0.476 0.000 0.800 260 A CB 0.546 19.239 19.000 -0.511 0.000 1.220 260 A HN 0.587 nan 8.150 nan 0.000 0.472 261 Y N 0.299 120.228 120.300 -0.618 0.000 2.409 261 Y HA 0.659 5.209 4.550 -0.000 0.000 0.343 261 Y C -0.582 174.914 175.900 -0.673 0.000 0.973 261 Y CA -0.579 57.255 58.100 -0.443 0.000 1.064 261 Y CB 1.693 40.042 38.460 -0.184 0.000 1.207 261 Y HN 0.589 nan 8.280 nan 0.000 0.452 262 F N -0.354 119.626 119.950 0.051 0.000 2.556 262 F HA 0.598 5.125 4.527 -0.000 0.000 0.327 262 F C 1.125 176.926 175.800 0.002 0.000 1.059 262 F CA -1.096 56.896 58.000 -0.014 0.000 0.953 262 F CB 1.556 40.515 39.000 -0.068 0.000 1.227 262 F HN 0.586 nan 8.300 nan 0.000 0.478 263 A N 0.217 123.132 122.820 0.159 0.000 2.125 263 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 263 A C 1.594 179.223 177.584 0.074 0.000 1.156 263 A CA 1.749 53.832 52.037 0.077 0.000 0.671 263 A CB -0.969 18.046 19.000 0.026 0.000 0.794 263 A HN 0.786 nan 8.150 nan 0.000 0.459 264 D N -2.161 118.296 120.400 0.095 0.000 2.349 264 D HA 0.228 4.868 4.640 -0.000 0.000 0.224 264 D C 1.242 177.590 176.300 0.079 0.000 1.029 264 D CA 1.014 55.052 54.000 0.063 0.000 0.879 264 D CB -0.566 40.252 40.800 0.031 0.000 0.906 264 D HN 0.718 nan 8.370 nan 0.000 0.528 265 G N 0.142 109.012 108.800 0.116 0.000 2.225 265 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.254 265 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.254 265 G C 0.506 175.493 174.900 0.145 0.000 0.988 265 G CA 0.611 45.782 45.100 0.118 0.000 0.625 265 G HN 0.880 nan 8.290 nan 0.000 0.527 266 S N -0.239 115.551 115.700 0.150 0.000 2.606 266 S HA 0.669 5.139 4.470 -0.000 0.000 0.257 266 S C 0.248 174.987 174.600 0.231 0.000 1.327 266 S CA 1.228 59.513 58.200 0.141 0.000 0.984 266 S CB 1.720 64.948 63.200 0.047 0.000 0.941 266 S HN 2.238 nan 8.310 nan 0.000 0.576 267 S N 0.246 116.021 115.700 0.124 0.000 2.565 267 S HA 0.588 5.058 4.470 -0.000 0.000 0.274 267 S C -1.896 172.677 174.600 -0.044 0.000 1.144 267 S CA -0.716 57.450 58.200 -0.057 0.000 0.849 267 S CB 1.056 64.058 63.200 -0.330 0.000 1.103 267 S HN 1.020 nan 8.310 nan 0.000 0.455 268 E N 1.231 121.385 120.200 -0.077 0.000 2.409 268 E HA 0.347 4.697 4.350 -0.000 0.000 0.280 268 E C -1.755 174.823 176.600 -0.037 0.000 1.079 268 E CA -1.238 55.141 56.400 -0.036 0.000 0.840 268 E CB 0.813 30.522 29.700 0.014 0.000 1.309 268 E HN 0.484 nan 8.360 nan 0.000 0.447 269 K N 1.203 121.599 120.400 -0.007 0.000 2.326 269 K HA 0.372 4.692 4.320 -0.000 0.000 0.275 269 K C -1.092 175.540 176.600 0.054 0.000 1.018 269 K CA -0.099 56.204 56.287 0.026 0.000 0.962 269 K CB 1.133 33.648 32.500 0.025 0.000 0.953 269 K HN 0.383 nan 8.250 nan 0.000 0.475 270 V N 3.717 123.698 119.914 0.112 0.000 2.760 270 V HA 0.110 4.229 4.120 -0.000 0.000 0.309 270 V C 0.191 176.418 176.094 0.223 0.000 1.077 270 V CA -0.639 61.741 62.300 0.132 0.000 0.910 270 V CB 2.056 33.938 31.823 0.098 0.000 1.008 270 V HN 0.800 nan 8.190 nan 0.000 0.424 271 D N 2.519 123.022 120.400 0.172 0.000 2.301 271 D HA 0.351 4.990 4.640 -0.000 0.000 0.206 271 D C 0.430 176.904 176.300 0.290 0.000 0.979 271 D CA 1.139 55.249 54.000 0.183 0.000 0.874 271 D CB 1.206 42.089 40.800 0.138 0.000 0.968 271 D HN 0.659 nan 8.370 nan 0.000 0.510 272 A N 0.261 123.237 122.820 0.260 0.000 2.594 272 A HA 0.595 4.914 4.320 -0.000 0.000 0.296 272 A C -1.492 176.067 177.584 -0.040 0.000 1.061 272 A CA -0.610 51.551 52.037 0.207 0.000 0.689 272 A CB 1.148 20.301 19.000 0.256 0.000 1.280 272 A HN -0.005 nan 8.150 nan 0.000 0.406 273 I N 2.016 122.501 120.570 -0.142 0.000 2.465 273 I HA 0.475 4.645 4.170 -0.000 0.000 0.291 273 I C -0.910 175.054 176.117 -0.257 0.000 1.014 273 I CA -0.476 60.646 61.300 -0.298 0.000 1.093 273 I CB 1.851 39.554 38.000 -0.495 0.000 1.267 273 I HN 0.499 nan 8.210 nan 0.000 0.431 274 I N 6.747 127.146 120.570 -0.285 0.000 2.389 274 I HA 0.353 4.522 4.170 -0.000 0.000 0.288 274 I C -0.614 175.353 176.117 -0.251 0.000 0.999 274 I CA -0.598 60.541 61.300 -0.268 0.000 1.129 274 I CB 1.837 39.611 38.000 -0.376 0.000 1.288 274 I HN 0.313 nan 8.210 nan 0.000 0.444 275 L N 6.063 127.162 121.223 -0.208 0.000 2.260 275 L HA 0.311 4.650 4.340 -0.000 0.000 0.289 275 L C -0.302 176.337 176.870 -0.384 0.000 1.057 275 L CA -0.289 54.441 54.840 -0.183 0.000 0.811 275 L CB 0.934 42.981 42.059 -0.020 0.000 1.184 275 L HN 0.696 nan 8.230 nan 0.000 0.429 276 C N 1.394 120.534 119.300 -0.266 0.000 2.541 276 C HA 0.189 4.649 4.460 -0.000 0.000 0.405 276 C C 1.605 176.526 174.990 -0.115 0.000 1.345 276 C CA -0.423 58.437 59.018 -0.263 0.000 1.677 276 C CB -1.389 26.251 27.740 -0.167 0.000 2.361 276 C HN 0.884 nan 8.230 nan 0.000 0.583 277 T N -2.062 112.434 114.554 -0.096 0.000 3.105 277 T HA 0.501 4.851 4.350 -0.000 0.000 0.253 277 T C 1.011 175.863 174.700 0.253 0.000 1.047 277 T CA 0.590 62.788 62.100 0.163 0.000 0.944 277 T CB 0.377 69.421 68.868 0.292 0.000 1.016 277 T HN 1.038 nan 8.240 nan 0.000 0.544 278 G N 0.738 109.603 108.800 0.107 0.000 2.582 278 G HA2 0.045 4.004 3.960 -0.000 0.000 0.222 278 G HA3 0.045 4.004 3.960 -0.000 0.000 0.222 278 G C -1.320 173.473 174.900 -0.178 0.000 1.311 278 G CA -0.945 44.211 45.100 0.093 0.000 0.915 278 G HN 0.377 nan 8.290 nan 0.000 0.528 279 Y N -0.647 119.859 120.300 0.342 0.000 2.638 279 Y HA 0.758 5.308 4.550 -0.000 0.000 0.339 279 Y C 0.804 176.827 175.900 0.204 0.000 1.084 279 Y CA -0.549 57.700 58.100 0.249 0.000 1.068 279 Y CB 1.918 40.545 38.460 0.279 0.000 1.294 279 Y HN 0.842 nan 8.280 nan 0.000 0.480 280 I N -1.222 119.516 120.570 0.279 0.000 2.846 280 I HA 0.557 4.727 4.170 -0.000 0.000 0.307 280 I C -1.203 174.994 176.117 0.133 0.000 1.053 280 I CA -0.965 60.462 61.300 0.212 0.000 1.050 280 I CB 2.049 40.133 38.000 0.139 0.000 1.239 280 I HN 0.613 nan 8.210 nan 0.000 0.439 281 H N 3.613 122.677 119.070 -0.009 0.000 2.944 281 H HA 0.331 4.887 4.556 -0.000 0.000 0.278 281 H C -1.005 174.125 175.328 -0.330 0.000 1.083 281 H CA 0.524 56.467 56.048 -0.175 0.000 1.479 281 H CB -0.338 29.402 29.762 -0.036 0.000 1.486 281 H HN 0.513 nan 8.280 nan 0.000 0.493 282 H N 3.689 122.346 119.070 -0.688 0.000 2.727 282 H HA 0.282 4.838 4.556 -0.000 0.000 0.330 282 H C -1.488 173.319 175.328 -0.869 0.000 0.986 282 H CA -1.171 54.553 56.048 -0.539 0.000 1.251 282 H CB 0.083 29.692 29.762 -0.255 0.000 1.493 282 H HN 0.428 nan 8.280 nan 0.000 0.515 283 F N 7.256 126.943 119.950 -0.438 0.000 2.550 283 F HA 0.289 4.816 4.527 -0.000 0.000 0.348 283 F C -1.717 173.554 175.800 -0.882 0.000 1.219 283 F CA -2.069 55.468 58.000 -0.772 0.000 1.203 283 F CB 1.459 40.048 39.000 -0.684 0.000 1.436 283 F HN 0.499 nan 8.300 nan 0.000 0.541 284 P HA -0.171 nan 4.420 nan 0.000 0.225 284 P C 0.993 178.194 177.300 -0.165 0.000 1.148 284 P CA 1.236 64.111 63.100 -0.376 0.000 0.779 284 P CB -0.234 31.329 31.700 -0.228 0.000 0.780 285 F N -2.703 117.246 119.950 -0.001 0.000 2.732 285 F HA 0.399 4.926 4.527 -0.000 0.000 0.303 285 F C 0.331 176.215 175.800 0.141 0.000 1.110 285 F CA -0.716 57.318 58.000 0.056 0.000 1.355 285 F CB -0.493 38.540 39.000 0.055 0.000 1.081 285 F HN -0.309 nan 8.300 nan 0.000 0.565 286 L N 1.749 122.869 121.223 -0.171 0.000 2.346 286 L HA 0.445 4.784 4.340 -0.000 0.000 0.276 286 L C -0.460 176.381 176.870 -0.048 0.000 1.006 286 L CA -1.159 53.616 54.840 -0.107 0.000 0.817 286 L CB 1.152 42.998 42.059 -0.355 0.000 1.272 286 L HN 0.002 nan 8.230 nan 0.000 0.421 287 N N 1.017 119.739 118.700 0.036 0.000 2.379 287 N HA 0.135 4.875 4.740 -0.000 0.000 0.260 287 N C 0.419 175.921 175.510 -0.014 0.000 1.254 287 N CA -0.474 52.600 53.050 0.042 0.000 0.958 287 N CB 0.634 39.187 38.487 0.111 0.000 1.208 287 N HN 0.439 nan 8.380 nan 0.000 0.532 288 D N -0.203 120.211 120.400 0.022 0.000 2.310 288 D HA -0.123 4.516 4.640 -0.000 0.000 0.212 288 D C 0.972 177.325 176.300 0.087 0.000 0.965 288 D CA 0.783 54.808 54.000 0.043 0.000 0.879 288 D CB -0.118 40.717 40.800 0.057 0.000 0.921 288 D HN 0.568 nan 8.370 nan 0.000 0.510 289 D N -0.013 120.433 120.400 0.076 0.000 2.312 289 D HA -0.123 4.517 4.640 -0.000 0.000 0.211 289 D C 1.740 178.154 176.300 0.191 0.000 0.964 289 D CA 0.476 54.560 54.000 0.140 0.000 0.877 289 D CB -0.242 40.621 40.800 0.105 0.000 0.924 289 D HN 0.289 nan 8.370 nan 0.000 0.515 290 L N -1.053 120.082 121.223 -0.147 0.000 2.781 290 L HA 0.230 4.570 4.340 -0.000 0.000 0.245 290 L C 1.139 177.300 176.870 -1.182 0.000 1.118 290 L CA -0.466 53.897 54.840 -0.795 0.000 0.918 290 L CB 0.598 42.091 42.059 -0.943 0.000 1.246 290 L HN -0.194 nan 8.230 nan 0.000 0.526 291 R N 1.822 121.983 120.500 -0.565 0.000 2.234 291 R HA 0.286 4.626 4.340 -0.000 0.000 0.324 291 R C -0.630 175.436 176.300 -0.390 0.000 1.054 291 R CA -0.637 55.175 56.100 -0.479 0.000 0.912 291 R CB 0.961 31.156 30.300 -0.174 0.000 1.030 291 R HN -0.061 nan 8.270 nan 0.000 0.455 292 L N 5.669 126.536 121.223 -0.593 0.000 2.360 292 L HA 0.230 4.570 4.340 -0.000 0.000 0.276 292 L C -1.178 175.715 176.870 0.039 0.000 1.121 292 L CA 0.248 54.903 54.840 -0.308 0.000 0.845 292 L CB 1.348 42.914 42.059 -0.821 0.000 1.143 292 L HN 0.353 nan 8.230 nan 0.000 0.452 293 V N 5.296 125.247 119.914 0.062 0.000 2.444 293 V HA 0.753 4.873 4.120 -0.000 0.000 0.294 293 V C -0.001 176.059 176.094 -0.057 0.000 1.022 293 V CA -0.190 62.138 62.300 0.046 0.000 0.850 293 V CB 1.445 33.306 31.823 0.063 0.000 0.992 293 V HN 0.958 nan 8.190 nan 0.000 0.426 294 T N 3.627 118.091 114.554 -0.150 0.000 2.827 294 T HA 0.324 4.673 4.350 -0.000 0.000 0.328 294 T C -1.564 172.975 174.700 -0.269 0.000 1.598 294 T CA -0.778 61.177 62.100 -0.241 0.000 1.043 294 T CB 1.579 70.217 68.868 -0.383 0.000 1.447 294 T HN 0.775 nan 8.240 nan 0.000 0.491 295 N N 2.345 120.948 118.700 -0.160 0.000 2.493 295 N HA 0.268 5.007 4.740 -0.000 0.000 0.275 295 N C -0.346 175.127 175.510 -0.061 0.000 1.186 295 N CA -0.590 52.419 53.050 -0.069 0.000 0.978 295 N CB 0.225 38.700 38.487 -0.019 0.000 1.184 295 N HN 0.615 nan 8.380 nan 0.000 0.487 296 N N 0.165 118.940 118.700 0.126 0.000 2.434 296 N HA 0.020 4.760 4.740 -0.000 0.000 0.268 296 N C -0.498 175.136 175.510 0.207 0.000 1.256 296 N CA 0.029 53.231 53.050 0.252 0.000 0.914 296 N CB 0.024 38.771 38.487 0.433 0.000 1.088 296 N HN 0.698 nan 8.380 nan 0.000 0.478 297 R N 1.972 122.577 120.500 0.176 0.000 2.747 297 R HA 0.267 4.607 4.340 -0.000 0.000 0.272 297 R C -0.033 176.401 176.300 0.223 0.000 1.032 297 R CA -0.869 55.345 56.100 0.191 0.000 0.896 297 R CB 0.164 30.533 30.300 0.114 0.000 1.253 297 R HN 0.242 nan 8.270 nan 0.000 0.461 298 L N -0.491 120.880 121.223 0.247 0.000 2.141 298 L HA 0.124 4.464 4.340 -0.000 0.000 0.209 298 L C 0.530 177.630 176.870 0.383 0.000 1.094 298 L CA 1.064 56.090 54.840 0.310 0.000 0.763 298 L CB -0.006 42.193 42.059 0.232 0.000 0.908 298 L HN 0.456 nan 8.230 nan 0.000 0.437 299 W N 1.891 123.232 121.300 0.068 0.000 2.492 299 W HA 0.315 4.975 4.660 -0.000 0.000 0.287 299 W C -2.820 173.696 176.519 -0.004 0.000 1.008 299 W CA -1.991 55.376 57.345 0.036 0.000 1.557 299 W CB 1.157 30.702 29.460 0.142 0.000 1.419 299 W HN -0.206 nan 8.180 nan 0.000 0.408 300 P HA -0.039 nan 4.420 nan 0.000 0.268 300 P C -0.078 176.940 177.300 -0.469 0.000 1.205 300 P CA 0.168 63.054 63.100 -0.357 0.000 0.771 300 P CB 0.902 32.381 31.700 -0.368 0.000 0.858 301 L N 3.629 124.735 121.223 -0.196 0.000 2.456 301 L HA 0.252 4.592 4.340 -0.000 0.000 0.257 301 L C 1.085 177.870 176.870 -0.141 0.000 1.162 301 L CA 0.524 55.305 54.840 -0.099 0.000 0.808 301 L CB -0.600 41.459 42.059 0.001 0.000 1.136 301 L HN 0.475 nan 8.230 nan 0.000 0.466 302 N N 0.075 118.711 118.700 -0.107 0.000 2.979 302 N HA -0.190 4.550 4.740 -0.000 0.000 0.234 302 N C -1.207 174.216 175.510 -0.145 0.000 0.938 302 N CA 1.005 53.933 53.050 -0.204 0.000 0.961 302 N CB -1.135 37.133 38.487 -0.365 0.000 1.089 302 N HN 0.393 nan 8.380 nan 0.000 0.576 303 L N 1.245 122.410 121.223 -0.097 0.000 2.316 303 L HA 0.373 4.713 4.340 -0.000 0.000 0.280 303 L C -0.213 176.680 176.870 0.038 0.000 1.006 303 L CA -0.957 53.867 54.840 -0.027 0.000 0.836 303 L CB 0.818 42.762 42.059 -0.193 0.000 1.221 303 L HN 0.106 nan 8.230 nan 0.000 0.418 304 Y N 5.402 125.740 120.300 0.063 0.000 2.377 304 Y HA 0.109 4.659 4.550 -0.000 0.000 0.330 304 Y C 0.907 176.907 175.900 0.168 0.000 1.108 304 Y CA -0.482 57.700 58.100 0.136 0.000 1.308 304 Y CB 0.521 39.066 38.460 0.141 0.000 1.216 304 Y HN 0.522 nan 8.280 nan 0.000 0.518 305 K N 3.992 124.094 120.400 -0.496 0.000 3.193 305 K HA -0.240 4.080 4.320 -0.000 0.000 0.294 305 K C 0.966 177.541 176.600 -0.043 0.000 1.185 305 K CA 1.109 57.178 56.287 -0.362 0.000 0.866 305 K CB -1.958 30.131 32.500 -0.685 0.000 1.227 305 K HN 1.476 nan 8.250 nan 0.000 0.467 306 G N -0.921 107.733 108.800 -0.243 0.000 2.179 306 G HA2 -0.389 3.570 3.960 -0.000 0.000 0.260 306 G HA3 -0.389 3.570 3.960 -0.000 0.000 0.260 306 G C 0.587 175.466 174.900 -0.036 0.000 0.977 306 G CA 1.217 46.049 45.100 -0.446 0.000 0.641 306 G HN 0.977 nan 8.290 nan 0.000 0.533 307 V N -3.260 116.747 119.914 0.155 0.000 3.368 307 V HA 0.569 4.689 4.120 -0.000 0.000 0.255 307 V C 0.873 177.216 176.094 0.415 0.000 1.466 307 V CA 0.807 63.306 62.300 0.331 0.000 1.095 307 V CB 0.675 32.749 31.823 0.419 0.000 0.899 307 V HN 0.541 nan 8.190 nan 0.000 0.440 308 V N 2.875 123.017 119.914 0.380 0.000 2.432 308 V HA 0.239 4.359 4.120 -0.000 0.000 0.271 308 V C -0.048 176.205 176.094 0.265 0.000 1.046 308 V CA -0.499 61.950 62.300 0.248 0.000 0.945 308 V CB 0.922 32.947 31.823 0.337 0.000 0.992 308 V HN 0.646 nan 8.190 nan 0.000 0.471 309 W N 5.170 126.484 121.300 0.022 0.000 2.381 309 W HA 0.124 4.784 4.660 -0.001 0.000 0.321 309 W C 0.743 177.272 176.519 0.017 0.000 1.407 309 W CA -0.337 57.060 57.345 0.086 0.000 1.274 309 W CB 0.722 30.280 29.460 0.164 0.000 1.310 309 W HN 0.812 nan 8.180 nan 0.000 0.551 310 E N 2.493 122.439 120.200 -0.423 0.000 2.152 310 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 310 E C 1.251 177.609 176.600 -0.404 0.000 0.983 310 E CA 0.975 57.182 56.400 -0.323 0.000 0.818 310 E CB 0.180 29.732 29.700 -0.246 0.000 0.758 310 E HN 0.456 nan 8.360 nan 0.000 0.467 311 D N 0.652 120.601 120.400 -0.752 0.000 2.219 311 D HA -0.059 4.580 4.640 -0.000 0.000 0.205 311 D C 0.461 176.662 176.300 -0.164 0.000 0.970 311 D CA 0.934 54.675 54.000 -0.431 0.000 0.851 311 D CB 0.043 40.599 40.800 -0.407 0.000 0.943 311 D HN -0.019 nan 8.370 nan 0.000 0.488 312 N N -0.570 118.124 118.700 -0.011 0.000 2.594 312 N HA 0.132 4.871 4.740 -0.000 0.000 0.280 312 N C -2.585 172.987 175.510 0.103 0.000 1.156 312 N CA -1.446 51.630 53.050 0.044 0.000 0.831 312 N CB 2.059 40.561 38.487 0.025 0.000 1.379 312 N HN -0.266 nan 8.380 nan 0.000 0.536 313 P HA 0.153 nan 4.420 nan 0.000 0.253 313 P C 0.276 177.537 177.300 -0.064 0.000 1.260 313 P CA 0.550 63.627 63.100 -0.038 0.000 0.800 313 P CB 0.309 32.011 31.700 0.003 0.000 1.162 314 K N -1.325 119.135 120.400 0.100 0.000 2.404 314 K HA 0.142 4.462 4.320 -0.000 0.000 0.194 314 K C 0.050 176.833 176.600 0.304 0.000 1.023 314 K CA -0.030 56.478 56.287 0.369 0.000 1.094 314 K CB -0.012 32.699 32.500 0.351 0.000 0.841 314 K HN 0.128 nan 8.250 nan 0.000 0.523 315 F N 0.598 120.421 119.950 -0.212 0.000 2.495 315 F HA 0.436 4.963 4.527 -0.000 0.000 0.327 315 F C -0.907 174.567 175.800 -0.543 0.000 1.103 315 F CA -1.086 56.736 58.000 -0.298 0.000 0.949 315 F CB 0.959 39.821 39.000 -0.230 0.000 1.142 315 F HN -0.241 nan 8.300 nan 0.000 0.457 316 F N 4.104 123.799 119.950 -0.426 0.000 2.588 316 F HA 0.515 5.042 4.527 -0.000 0.000 0.314 316 F C -1.418 174.175 175.800 -0.345 0.000 1.069 316 F CA -1.048 56.855 58.000 -0.162 0.000 0.931 316 F CB 1.680 40.606 39.000 -0.124 0.000 1.260 316 F HN 0.251 nan 8.300 nan 0.000 0.465 317 Y N 2.858 123.274 120.300 0.194 0.000 2.376 317 Y HA 0.592 5.142 4.550 -0.000 0.000 0.340 317 Y C -0.510 175.474 175.900 0.141 0.000 0.965 317 Y CA -1.005 57.162 58.100 0.113 0.000 1.078 317 Y CB 1.620 40.141 38.460 0.100 0.000 1.193 317 Y HN 0.211 nan 8.280 nan 0.000 0.452 318 I N 2.325 123.046 120.570 0.252 0.000 2.404 318 I HA 0.371 4.540 4.170 -0.000 0.000 0.293 318 I C 0.900 177.135 176.117 0.197 0.000 0.992 318 I CA -0.575 60.852 61.300 0.212 0.000 1.149 318 I CB 1.120 39.190 38.000 0.116 0.000 1.315 318 I HN 0.910 nan 8.210 nan 0.000 0.446 319 G N 5.633 114.602 108.800 0.282 0.000 2.160 319 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.251 319 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.251 319 G C 0.718 175.828 174.900 0.350 0.000 1.008 319 G CA -0.076 45.210 45.100 0.310 0.000 0.724 319 G HN 0.451 nan 8.290 nan 0.000 0.514 320 M N -0.590 119.165 119.600 0.258 0.000 2.558 320 M HA 0.177 4.656 4.480 -0.000 0.000 0.255 320 M C 1.443 177.693 176.300 -0.082 0.000 1.113 320 M CA 0.688 56.043 55.300 0.092 0.000 1.097 320 M CB -0.509 32.144 32.600 0.088 0.000 1.426 320 M HN 0.414 nan 8.290 nan 0.000 0.488 321 Q N 0.919 120.790 119.800 0.118 0.000 2.492 321 Q HA 0.070 4.409 4.340 -0.000 0.000 0.238 321 Q C 0.005 176.207 176.000 0.337 0.000 1.045 321 Q CA 0.190 56.087 55.803 0.157 0.000 0.934 321 Q CB 0.219 29.082 28.738 0.209 0.000 1.276 321 Q HN 0.058 nan 8.270 nan 0.000 0.521 322 D N 0.592 121.225 120.400 0.388 0.000 2.423 322 D HA -0.037 4.603 4.640 -0.000 0.000 0.238 322 D C -0.857 175.797 176.300 0.591 0.000 1.142 322 D CA 0.251 54.585 54.000 0.558 0.000 0.884 322 D CB 0.624 41.754 40.800 0.551 0.000 1.199 322 D HN 0.289 nan 8.370 nan 0.000 0.438 323 Q N 2.768 122.874 119.800 0.511 0.000 2.462 323 Q HA 0.211 4.551 4.340 -0.000 0.000 0.247 323 Q C -0.132 175.979 176.000 0.184 0.000 1.044 323 Q CA -0.632 55.415 55.803 0.407 0.000 0.803 323 Q CB 1.091 30.061 28.738 0.388 0.000 1.190 323 Q HN 0.597 nan 8.270 nan 0.000 0.507 324 W N 0.654 122.024 121.300 0.117 0.000 2.633 324 W HA 0.068 4.727 4.660 -0.000 0.000 0.295 324 W C 0.214 176.625 176.519 -0.180 0.000 1.133 324 W CA 0.092 57.375 57.345 -0.104 0.000 1.490 324 W CB -0.060 29.343 29.460 -0.094 0.000 1.127 324 W HN 0.467 nan 8.180 nan 0.000 0.538 325 Y N 1.415 121.853 120.300 0.230 0.000 2.326 325 Y HA 0.179 4.729 4.550 -0.000 0.000 0.333 325 Y C 1.583 177.473 175.900 -0.018 0.000 1.240 325 Y CA 0.409 58.617 58.100 0.180 0.000 1.365 325 Y CB 0.998 39.582 38.460 0.207 0.000 1.289 325 Y HN -0.098 nan 8.280 nan 0.000 0.548 326 S N 0.438 116.085 115.700 -0.087 0.000 3.248 326 S HA 0.083 4.553 4.470 -0.000 0.000 0.173 326 S C 1.377 175.383 174.600 -0.991 0.000 0.749 326 S CA -0.108 57.771 58.200 -0.536 0.000 0.898 326 S CB -0.491 62.422 63.200 -0.479 0.000 1.027 326 S HN 0.385 nan 8.310 nan 0.000 0.781 327 F N 4.582 124.243 119.950 -0.482 0.000 2.091 327 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 327 F C 2.473 178.106 175.800 -0.278 0.000 1.103 327 F CA 1.410 59.188 58.000 -0.371 0.000 1.228 327 F CB -1.394 37.382 39.000 -0.373 0.000 0.984 327 F HN 0.436 nan 8.300 nan 0.000 0.477 328 N N 0.335 118.995 118.700 -0.067 0.000 2.223 328 N HA -0.219 4.521 4.740 -0.000 0.000 0.185 328 N C 1.931 177.383 175.510 -0.097 0.000 1.016 328 N CA 1.477 54.485 53.050 -0.070 0.000 0.863 328 N CB -0.659 37.727 38.487 -0.169 0.000 0.983 328 N HN 0.382 nan 8.380 nan 0.000 0.429 329 M N 0.664 120.188 119.600 -0.126 0.000 2.117 329 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 329 M C 1.332 177.644 176.300 0.019 0.000 1.065 329 M CA 1.594 56.835 55.300 -0.098 0.000 1.114 329 M CB -0.069 32.516 32.600 -0.025 0.000 1.361 329 M HN -0.109 nan 8.290 nan 0.000 0.408 330 F N 0.895 120.939 119.950 0.156 0.000 2.134 330 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 330 F C 2.158 178.021 175.800 0.105 0.000 1.097 330 F CA 1.024 59.127 58.000 0.171 0.000 1.264 330 F CB -1.674 37.477 39.000 0.251 0.000 1.001 330 F HN 0.217 nan 8.300 nan 0.000 0.479 331 D N 0.276 120.780 120.400 0.172 0.000 2.123 331 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 331 D C 2.398 178.514 176.300 -0.306 0.000 0.992 331 D CA 1.571 55.543 54.000 -0.047 0.000 0.833 331 D CB -0.617 39.947 40.800 -0.393 0.000 0.954 331 D HN 0.208 nan 8.370 nan 0.000 0.455 332 A N 0.762 123.320 122.820 -0.437 0.000 1.902 332 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 332 A C 2.136 179.680 177.584 -0.067 0.000 1.181 332 A CA 1.628 53.443 52.037 -0.369 0.000 0.623 332 A CB -0.630 18.173 19.000 -0.328 0.000 0.818 332 A HN 0.256 nan 8.150 nan 0.000 0.443 333 Q N -0.681 119.137 119.800 0.030 0.000 2.050 333 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 333 Q C 2.461 178.569 176.000 0.180 0.000 0.980 333 Q CA 1.410 57.308 55.803 0.157 0.000 0.840 333 Q CB -0.407 28.471 28.738 0.233 0.000 0.898 333 Q HN 0.668 nan 8.270 nan 0.000 0.424 334 A N 0.638 123.562 122.820 0.173 0.000 1.933 334 A HA -0.179 4.140 4.320 -0.000 0.000 0.218 334 A C 1.760 179.345 177.584 0.002 0.000 1.175 334 A CA 0.885 52.972 52.037 0.083 0.000 0.628 334 A CB -0.993 18.084 19.000 0.128 0.000 0.814 334 A HN 0.540 nan 8.150 nan 0.000 0.444 335 W N -1.429 119.775 121.300 -0.160 0.000 2.358 335 W HA -0.215 4.445 4.660 -0.000 0.000 0.303 335 W C 2.210 178.651 176.519 -0.130 0.000 1.208 335 W CA 1.660 58.912 57.345 -0.154 0.000 1.274 335 W CB -0.520 28.892 29.460 -0.080 0.000 1.138 335 W HN 0.603 nan 8.180 nan 0.000 0.515 336 Y N 1.160 121.498 120.300 0.064 0.000 2.145 336 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 336 Y C 2.436 178.289 175.900 -0.078 0.000 1.145 336 Y CA 2.468 60.569 58.100 0.001 0.000 1.148 336 Y CB -0.936 37.525 38.460 0.002 0.000 0.981 336 Y HN -0.130 nan 8.280 nan 0.000 0.507 337 A N 1.302 123.950 122.820 -0.287 0.000 1.902 337 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 337 A C 2.260 179.426 177.584 -0.696 0.000 1.181 337 A CA 2.128 53.833 52.037 -0.553 0.000 0.623 337 A CB -0.799 17.895 19.000 -0.510 0.000 0.818 337 A HN 0.677 nan 8.150 nan 0.000 0.443 338 R N -0.268 119.821 120.500 -0.685 0.000 2.096 338 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 338 R C 1.213 177.158 176.300 -0.591 0.000 1.127 338 R CA 1.847 57.420 56.100 -0.878 0.000 0.968 338 R CB -0.785 28.561 30.300 -1.590 0.000 0.861 338 R HN 0.294 nan 8.270 nan 0.000 0.440 339 D N 0.515 120.639 120.400 -0.459 0.000 2.144 339 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 339 D C 1.960 178.101 176.300 -0.265 0.000 0.978 339 D CA 1.442 55.267 54.000 -0.291 0.000 0.833 339 D CB -0.104 40.603 40.800 -0.154 0.000 0.961 339 D HN 0.203 nan 8.370 nan 0.000 0.470 340 V N 0.015 119.706 119.914 -0.372 0.000 2.453 340 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 340 V C 2.044 178.023 176.094 -0.192 0.000 1.048 340 V CA 1.098 63.266 62.300 -0.220 0.000 1.049 340 V CB -0.408 31.325 31.823 -0.149 0.000 0.672 340 V HN 0.127 nan 8.190 nan 0.000 0.457 341 I N -0.173 120.172 120.570 -0.375 0.000 2.226 341 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 341 I C 2.593 178.524 176.117 -0.310 0.000 1.100 341 I CA 2.265 63.245 61.300 -0.532 0.000 1.374 341 I CB -0.170 37.456 38.000 -0.624 0.000 1.057 341 I HN 0.298 nan 8.210 nan 0.000 0.413 342 M N -0.310 119.167 119.600 -0.206 0.000 2.619 342 M HA 0.080 4.560 4.480 -0.000 0.000 0.251 342 M C 1.431 177.698 176.300 -0.055 0.000 1.106 342 M CA 0.911 56.151 55.300 -0.100 0.000 1.086 342 M CB 0.161 32.699 32.600 -0.105 0.000 1.465 342 M HN 0.477 nan 8.290 nan 0.000 0.506 343 G N 0.670 109.438 108.800 -0.054 0.000 2.157 343 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.248 343 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.248 343 G C 0.911 175.812 174.900 0.000 0.000 0.979 343 G CA 0.359 45.459 45.100 0.000 0.000 0.650 343 G HN 0.445 nan 8.290 nan 0.000 0.529 344 R N -0.697 119.786 120.500 -0.027 0.000 2.148 344 R HA 0.251 4.591 4.340 -0.000 0.000 0.223 344 R C 0.741 177.053 176.300 0.020 0.000 1.088 344 R CA 0.853 56.948 56.100 -0.008 0.000 0.985 344 R CB 0.035 30.318 30.300 -0.029 0.000 0.880 344 R HN 0.434 nan 8.270 nan 0.000 0.451 345 L N 1.854 123.087 121.223 0.017 0.000 2.388 345 L HA 0.399 4.739 4.340 -0.000 0.000 0.267 345 L C -2.466 174.459 176.870 0.091 0.000 0.995 345 L CA -2.260 52.624 54.840 0.075 0.000 0.864 345 L CB 1.867 43.992 42.059 0.110 0.000 1.216 345 L HN -0.238 nan 8.230 nan 0.000 0.430 346 P HA 0.151 nan 4.420 nan 0.000 0.271 346 P C -0.571 176.809 177.300 0.133 0.000 1.216 346 P CA -0.470 62.691 63.100 0.101 0.000 0.776 346 P CB 0.671 32.420 31.700 0.082 0.000 0.881 347 L N 5.368 126.666 121.223 0.125 0.000 2.417 347 L HA 0.354 4.694 4.340 -0.000 0.000 0.268 347 L C -1.573 175.318 176.870 0.036 0.000 1.158 347 L CA -1.497 53.410 54.840 0.110 0.000 0.819 347 L CB -1.035 41.077 42.059 0.088 0.000 1.112 347 L HN 0.382 nan 8.230 nan 0.000 0.458 348 P HA 0.248 nan 4.420 nan 0.000 0.275 348 P C -0.699 176.544 177.300 -0.095 0.000 1.266 348 P CA -0.632 62.433 63.100 -0.058 0.000 0.793 348 P CB 0.302 31.943 31.700 -0.098 0.000 1.074 349 S N -0.565 115.096 115.700 -0.064 0.000 2.589 349 S HA 0.064 4.533 4.470 -0.000 0.000 0.265 349 S C 1.267 175.808 174.600 -0.097 0.000 1.342 349 S CA -0.317 57.846 58.200 -0.060 0.000 1.005 349 S CB 0.534 63.714 63.200 -0.033 0.000 0.909 349 S HN 0.501 nan 8.310 nan 0.000 0.555 350 K N 0.867 121.218 120.400 -0.082 0.000 2.103 350 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 350 K C 2.005 178.559 176.600 -0.077 0.000 1.048 350 K CA 1.938 58.168 56.287 -0.095 0.000 0.930 350 K CB -0.324 32.129 32.500 -0.078 0.000 0.716 350 K HN 0.804 nan 8.250 nan 0.000 0.444 351 E N 0.480 120.650 120.200 -0.051 0.000 2.038 351 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 351 E C 1.844 178.431 176.600 -0.021 0.000 1.000 351 E CA 1.961 58.344 56.400 -0.029 0.000 0.803 351 E CB 0.051 29.740 29.700 -0.017 0.000 0.750 351 E HN 0.391 nan 8.360 nan 0.000 0.448 352 E N 0.083 120.263 120.200 -0.032 0.000 2.118 352 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 352 E C 2.111 178.697 176.600 -0.023 0.000 0.992 352 E CA 1.159 57.550 56.400 -0.015 0.000 0.804 352 E CB -0.146 29.543 29.700 -0.018 0.000 0.741 352 E HN 0.344 nan 8.360 nan 0.000 0.458 353 M N 0.600 120.112 119.600 -0.146 0.000 2.086 353 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 353 M C 2.210 178.566 176.300 0.094 0.000 1.067 353 M CA 1.327 56.516 55.300 -0.185 0.000 1.116 353 M CB -0.244 32.113 32.600 -0.405 0.000 1.348 353 M HN -0.124 nan 8.290 nan 0.000 0.407 354 K N 0.823 121.245 120.400 0.036 0.000 2.063 354 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 354 K C 2.015 178.682 176.600 0.113 0.000 1.048 354 K CA 1.715 58.044 56.287 0.071 0.000 0.928 354 K CB -0.623 31.887 32.500 0.016 0.000 0.713 354 K HN 0.342 nan 8.250 nan 0.000 0.442 355 A N 0.973 123.848 122.820 0.092 0.000 1.877 355 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 355 A C 2.122 179.793 177.584 0.146 0.000 1.186 355 A CA 2.001 54.093 52.037 0.093 0.000 0.620 355 A CB -0.729 18.309 19.000 0.064 0.000 0.822 355 A HN 0.424 nan 8.150 nan 0.000 0.443 356 D N -0.242 120.291 120.400 0.222 0.000 2.123 356 D HA -0.116 4.523 4.640 -0.000 0.000 0.196 356 D C 1.998 178.558 176.300 0.433 0.000 0.992 356 D CA 1.708 55.910 54.000 0.338 0.000 0.833 356 D CB 0.106 41.198 40.800 0.487 0.000 0.954 356 D HN 0.394 nan 8.370 nan 0.000 0.455 357 S N 0.374 116.338 115.700 0.441 0.000 2.383 357 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 357 S C 1.964 176.794 174.600 0.383 0.000 1.026 357 S CA 0.781 59.305 58.200 0.541 0.000 0.981 357 S CB -0.201 63.311 63.200 0.520 0.000 0.818 357 S HN 0.365 nan 8.310 nan 0.000 0.472 358 M N 1.772 121.512 119.600 0.232 0.000 2.117 358 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 358 M C 2.207 178.536 176.300 0.048 0.000 1.065 358 M CA 1.641 57.022 55.300 0.134 0.000 1.114 358 M CB -0.408 32.243 32.600 0.085 0.000 1.361 358 M HN 0.365 nan 8.290 nan 0.000 0.408 359 A N -0.228 122.602 122.820 0.017 0.000 1.908 359 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 359 A C 1.653 179.070 177.584 -0.278 0.000 1.181 359 A CA 1.814 53.773 52.037 -0.130 0.000 0.627 359 A CB -1.488 17.413 19.000 -0.165 0.000 0.818 359 A HN 0.813 nan 8.150 nan 0.000 0.445 360 W N -0.546 120.538 121.300 -0.360 0.000 2.402 360 W HA -0.087 4.572 4.660 -0.000 0.000 0.286 360 W C 2.462 178.602 176.519 -0.631 0.000 1.221 360 W CA 1.496 58.409 57.345 -0.720 0.000 1.257 360 W CB -0.137 28.276 29.460 -1.746 0.000 1.120 360 W HN 0.334 nan 8.180 nan 0.000 0.551 361 R N 1.225 121.605 120.500 -0.199 0.000 2.066 361 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 361 R C 1.668 177.951 176.300 -0.030 0.000 1.131 361 R CA 2.039 58.151 56.100 0.020 0.000 0.955 361 R CB -0.890 29.535 30.300 0.208 0.000 0.851 361 R HN 0.199 nan 8.270 nan 0.000 0.432 362 E N 0.043 120.210 120.200 -0.054 0.000 2.070 362 E HA -0.253 4.097 4.350 -0.000 0.000 0.197 362 E C 1.787 178.324 176.600 -0.105 0.000 1.004 362 E CA 1.811 58.169 56.400 -0.070 0.000 0.805 362 E CB -0.143 29.513 29.700 -0.074 0.000 0.744 362 E HN 0.117 nan 8.360 nan 0.000 0.451 363 K N 1.351 121.664 120.400 -0.144 0.000 2.147 363 K HA -0.189 4.131 4.320 -0.000 0.000 0.205 363 K C 1.893 178.374 176.600 -0.199 0.000 1.049 363 K CA 1.464 57.665 56.287 -0.144 0.000 0.936 363 K CB -0.026 32.381 32.500 -0.156 0.000 0.722 363 K HN 0.092 nan 8.250 nan 0.000 0.446 364 E N 0.182 120.232 120.200 -0.250 0.000 2.150 364 E HA -0.152 4.197 4.350 -0.000 0.000 0.193 364 E C 1.759 178.207 176.600 -0.253 0.000 0.985 364 E CA 0.942 57.067 56.400 -0.458 0.000 0.814 364 E CB -0.034 29.505 29.700 -0.269 0.000 0.752 364 E HN 0.377 nan 8.360 nan 0.000 0.466 365 L N 0.445 121.588 121.223 -0.133 0.000 2.201 365 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 365 L C 2.540 179.358 176.870 -0.087 0.000 1.105 365 L CA 1.059 55.849 54.840 -0.082 0.000 0.775 365 L CB -0.349 41.682 42.059 -0.045 0.000 0.913 365 L HN 0.129 nan 8.230 nan 0.000 0.440 366 T N 0.153 114.643 114.554 -0.107 0.000 2.803 366 T HA -0.079 4.271 4.350 -0.000 0.000 0.269 366 T C 0.755 175.396 174.700 -0.098 0.000 1.052 366 T CA 0.558 62.602 62.100 -0.094 0.000 1.136 366 T CB -0.162 68.646 68.868 -0.099 0.000 0.864 366 T HN -0.116 nan 8.240 nan 0.000 0.467 367 L N 1.449 122.589 121.223 -0.139 0.000 2.455 367 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 367 L C 1.096 177.915 176.870 -0.084 0.000 1.174 367 L CA 0.425 55.185 54.840 -0.134 0.000 0.869 367 L CB 0.812 42.739 42.059 -0.220 0.000 1.130 367 L HN -0.031 nan 8.230 nan 0.000 0.474 368 V N 0.186 120.063 119.914 -0.061 0.000 2.948 368 V HA 0.116 4.235 4.120 -0.000 0.000 0.234 368 V C 0.857 176.940 176.094 -0.018 0.000 1.205 368 V CA 0.814 63.094 62.300 -0.034 0.000 1.234 368 V CB 0.456 32.262 31.823 -0.027 0.000 1.020 368 V HN 0.867 nan 8.190 nan 0.000 0.491 369 T N -1.198 113.344 114.554 -0.020 0.000 2.918 369 T HA 0.626 4.976 4.350 -0.000 0.000 0.283 369 T C 1.285 175.986 174.700 0.002 0.000 1.001 369 T CA 0.194 62.295 62.100 0.001 0.000 1.041 369 T CB 1.833 70.704 68.868 0.005 0.000 1.028 369 T HN 0.303 nan 8.240 nan 0.000 0.511 370 A N 0.670 123.528 122.820 0.064 0.000 1.892 370 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 370 A C 2.254 179.862 177.584 0.039 0.000 1.188 370 A CA 2.132 54.249 52.037 0.133 0.000 0.631 370 A CB -1.200 17.947 19.000 0.245 0.000 0.822 370 A HN 1.049 nan 8.150 nan 0.000 0.447 371 E N -0.378 119.857 120.200 0.059 0.000 2.085 371 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 371 E C 1.913 178.521 176.600 0.013 0.000 0.994 371 E CA 1.473 57.909 56.400 0.061 0.000 0.801 371 E CB -0.152 29.587 29.700 0.065 0.000 0.743 371 E HN 0.767 nan 8.360 nan 0.000 0.453 372 E N -0.337 119.850 120.200 -0.023 0.000 2.150 372 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 372 E C 2.071 178.626 176.600 -0.075 0.000 0.985 372 E CA 1.046 57.426 56.400 -0.033 0.000 0.814 372 E CB 0.041 29.713 29.700 -0.046 0.000 0.752 372 E HN 0.349 nan 8.360 nan 0.000 0.466 373 M N -0.662 118.805 119.600 -0.222 0.000 2.098 373 M HA -0.159 4.321 4.480 -0.000 0.000 0.262 373 M C 2.752 178.796 176.300 -0.427 0.000 1.072 373 M CA 2.002 57.025 55.300 -0.461 0.000 1.133 373 M CB -0.675 31.363 32.600 -0.938 0.000 1.344 373 M HN 0.363 nan 8.290 nan 0.000 0.414 374 Y N 0.191 120.257 120.300 -0.390 0.000 2.241 374 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 374 Y C 2.553 178.568 175.900 0.191 0.000 1.166 374 Y CA 2.331 60.415 58.100 -0.027 0.000 1.203 374 Y CB -2.102 36.415 38.460 0.095 0.000 0.977 374 Y HN 0.385 nan 8.280 nan 0.000 0.529 375 T N -1.516 113.112 114.554 0.124 0.000 2.812 375 T HA -0.130 4.220 4.350 -0.000 0.000 0.264 375 T C 1.694 176.487 174.700 0.155 0.000 1.042 375 T CA 1.490 63.680 62.100 0.150 0.000 1.140 375 T CB -0.670 68.256 68.868 0.098 0.000 0.870 375 T HN 0.781 nan 8.240 nan 0.000 0.445 376 Y N 1.738 122.046 120.300 0.013 0.000 2.145 376 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 376 Y C 2.710 178.705 175.900 0.159 0.000 1.145 376 Y CA 1.728 59.863 58.100 0.058 0.000 1.148 376 Y CB -0.329 38.129 38.460 -0.004 0.000 0.981 376 Y HN 0.145 nan 8.280 nan 0.000 0.507 377 Q N -0.222 119.721 119.800 0.239 0.000 2.124 377 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 377 Q C 2.402 178.414 176.000 0.020 0.000 0.977 377 Q CA 1.616 57.547 55.803 0.213 0.000 0.850 377 Q CB -0.586 28.357 28.738 0.342 0.000 0.901 377 Q HN 0.641 nan 8.270 nan 0.000 0.429 378 G N 0.547 109.353 108.800 0.011 0.000 2.421 378 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 378 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 378 G C 0.995 175.818 174.900 -0.128 0.000 1.171 378 G CA 1.063 46.070 45.100 -0.155 0.000 0.775 378 G HN 0.364 nan 8.290 nan 0.000 0.543 379 D N -0.703 119.681 120.400 -0.027 0.000 2.178 379 D HA -0.100 4.539 4.640 -0.000 0.000 0.202 379 D C 1.934 178.276 176.300 0.069 0.000 0.974 379 D CA 0.726 54.729 54.000 0.004 0.000 0.841 379 D CB -0.234 40.576 40.800 0.017 0.000 0.953 379 D HN 0.394 nan 8.370 nan 0.000 0.478 380 Y N 1.621 121.853 120.300 -0.114 0.000 2.163 380 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 380 Y C 2.123 177.884 175.900 -0.232 0.000 1.136 380 Y CA 1.114 59.051 58.100 -0.272 0.000 1.147 380 Y CB -0.594 37.642 38.460 -0.373 0.000 0.987 380 Y HN -0.120 nan 8.280 nan 0.000 0.509 381 I N 0.209 120.506 120.570 -0.455 0.000 2.226 381 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 381 I C 2.486 178.389 176.117 -0.357 0.000 1.100 381 I CA 1.732 62.721 61.300 -0.517 0.000 1.374 381 I CB -0.499 37.256 38.000 -0.409 0.000 1.057 381 I HN 0.247 nan 8.210 nan 0.000 0.413 382 Q N 1.413 121.052 119.800 -0.268 0.000 2.096 382 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 382 Q C 1.981 177.892 176.000 -0.148 0.000 0.982 382 Q CA 2.006 57.692 55.803 -0.194 0.000 0.850 382 Q CB -0.447 28.201 28.738 -0.151 0.000 0.901 382 Q HN 0.415 nan 8.270 nan 0.000 0.422 383 N N -0.530 118.088 118.700 -0.136 0.000 2.166 383 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 383 N C 1.676 177.074 175.510 -0.187 0.000 1.019 383 N CA 1.278 54.271 53.050 -0.095 0.000 0.856 383 N CB -0.056 38.442 38.487 0.019 0.000 0.993 383 N HN 0.357 nan 8.380 nan 0.000 0.426 384 L N 1.419 122.446 121.223 -0.326 0.000 2.005 384 L HA -0.110 4.229 4.340 -0.000 0.000 0.207 384 L C 2.602 179.393 176.870 -0.133 0.000 1.072 384 L CA 0.982 55.628 54.840 -0.324 0.000 0.744 384 L CB -0.585 41.201 42.059 -0.455 0.000 0.895 384 L HN 0.229 nan 8.230 nan 0.000 0.433 385 I N -1.941 118.564 120.570 -0.108 0.000 2.493 385 I HA -0.213 3.957 4.170 -0.000 0.000 0.254 385 I C 1.421 177.560 176.117 0.036 0.000 1.160 385 I CA 1.491 62.799 61.300 0.013 0.000 1.445 385 I CB -0.536 37.525 38.000 0.101 0.000 1.086 385 I HN 0.222 nan 8.210 nan 0.000 0.433 386 D N 1.396 121.793 120.400 -0.005 0.000 2.310 386 D HA -0.081 4.559 4.640 -0.000 0.000 0.212 386 D C 2.115 178.441 176.300 0.043 0.000 0.965 386 D CA 1.247 55.255 54.000 0.014 0.000 0.879 386 D CB -0.058 40.741 40.800 -0.002 0.000 0.921 386 D HN 0.511 nan 8.370 nan 0.000 0.510 387 M N -0.125 119.508 119.600 0.055 0.000 2.541 387 M HA 0.021 4.501 4.480 -0.000 0.000 0.252 387 M C 0.781 177.170 176.300 0.148 0.000 1.125 387 M CA 0.455 55.819 55.300 0.107 0.000 1.091 387 M CB 0.357 33.038 32.600 0.135 0.000 1.420 387 M HN -0.050 nan 8.290 nan 0.000 0.486 388 T N -3.870 110.780 114.554 0.160 0.000 2.831 388 T HA 0.241 4.591 4.350 -0.000 0.000 0.287 388 T C 0.254 175.071 174.700 0.195 0.000 1.070 388 T CA -0.699 61.526 62.100 0.210 0.000 1.010 388 T CB 1.298 70.366 68.868 0.333 0.000 1.264 388 T HN 0.157 nan 8.240 nan 0.000 0.532 389 D N -0.955 119.590 120.400 0.242 0.000 2.378 389 D HA -0.045 4.595 4.640 -0.000 0.000 0.227 389 D C 0.206 176.603 176.300 0.162 0.000 1.012 389 D CA -0.179 53.937 54.000 0.192 0.000 0.905 389 D CB -0.839 40.071 40.800 0.183 0.000 0.895 389 D HN 0.548 nan 8.370 nan 0.000 0.532 390 Y N 2.380 122.668 120.300 -0.020 0.000 2.620 390 Y HA 0.173 4.722 4.550 -0.000 0.000 0.330 390 Y C -1.900 173.908 175.900 -0.153 0.000 1.186 390 Y CA -2.062 55.819 58.100 -0.365 0.000 1.467 390 Y CB 0.450 38.504 38.460 -0.676 0.000 1.262 390 Y HN -0.059 nan 8.280 nan 0.000 0.550 391 P HA 0.041 nan 4.420 nan 0.000 0.271 391 P C -0.700 176.568 177.300 -0.053 0.000 1.220 391 P CA -0.022 62.926 63.100 -0.255 0.000 0.768 391 P CB 0.989 32.485 31.700 -0.341 0.000 0.848 392 S N 2.541 118.259 115.700 0.030 0.000 2.585 392 S HA 0.488 4.958 4.470 -0.000 0.000 0.273 392 S C 0.213 174.910 174.600 0.162 0.000 1.339 392 S CA -0.078 58.166 58.200 0.073 0.000 1.028 392 S CB -0.270 62.921 63.200 -0.014 0.000 0.906 392 S HN 0.483 nan 8.310 nan 0.000 0.528 393 F N -0.625 119.322 119.950 -0.004 0.000 2.706 393 F HA 0.607 5.134 4.527 -0.000 0.000 0.328 393 F C -0.565 175.252 175.800 0.030 0.000 1.123 393 F CA -1.629 56.377 58.000 0.010 0.000 0.978 393 F CB 0.351 39.367 39.000 0.028 0.000 1.404 393 F HN 0.278 nan 8.300 nan 0.000 0.497 394 D N 1.289 121.748 120.400 0.098 0.000 2.483 394 D HA 0.290 4.929 4.640 -0.000 0.000 0.220 394 D C 1.009 177.280 176.300 -0.048 0.000 1.173 394 D CA 0.289 54.285 54.000 -0.007 0.000 0.964 394 D CB 0.138 40.980 40.800 0.070 0.000 1.046 394 D HN 0.606 nan 8.370 nan 0.000 0.517 395 I N 4.135 124.554 120.570 -0.252 0.000 2.202 395 I HA -0.130 4.039 4.170 -0.000 0.000 0.242 395 I C -0.724 175.439 176.117 0.076 0.000 1.091 395 I CA 0.606 61.836 61.300 -0.116 0.000 1.368 395 I CB -0.627 37.212 38.000 -0.269 0.000 1.058 395 I HN 0.321 nan 8.210 nan 0.000 0.410 396 P HA -0.210 nan 4.420 nan 0.000 0.216 396 P C 1.382 178.732 177.300 0.084 0.000 1.153 396 P CA 1.937 65.077 63.100 0.065 0.000 0.858 396 P CB -0.059 31.660 31.700 0.031 0.000 0.789 397 A N -1.072 121.789 122.820 0.069 0.000 1.969 397 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 397 A C 2.110 179.734 177.584 0.067 0.000 1.169 397 A CA 2.142 54.221 52.037 0.069 0.000 0.635 397 A CB -1.748 17.291 19.000 0.064 0.000 0.810 397 A HN 0.197 nan 8.150 nan 0.000 0.445 398 T N 0.869 115.481 114.554 0.097 0.000 2.777 398 T HA -0.139 4.210 4.350 -0.000 0.000 0.266 398 T C 1.770 176.487 174.700 0.028 0.000 1.040 398 T CA 1.301 63.413 62.100 0.020 0.000 1.141 398 T CB -0.463 68.510 68.868 0.175 0.000 0.868 398 T HN 0.475 nan 8.240 nan 0.000 0.444 399 N N 1.387 120.235 118.700 0.247 0.000 2.060 399 N HA -0.107 4.632 4.740 -0.000 0.000 0.195 399 N C 1.825 177.486 175.510 0.251 0.000 1.028 399 N CA 1.195 54.452 53.050 0.344 0.000 0.861 399 N CB -0.331 38.331 38.487 0.292 0.000 1.029 399 N HN 0.179 nan 8.380 nan 0.000 0.428 400 K N 0.437 120.927 120.400 0.151 0.000 2.103 400 K HA 0.022 4.341 4.320 -0.000 0.000 0.207 400 K C 2.013 178.679 176.600 0.110 0.000 1.048 400 K CA 1.084 57.443 56.287 0.120 0.000 0.930 400 K CB -0.971 31.581 32.500 0.085 0.000 0.716 400 K HN 0.309 nan 8.250 nan 0.000 0.444 401 T N 0.318 114.897 114.554 0.041 0.000 2.867 401 T HA -0.056 4.294 4.350 -0.000 0.000 0.268 401 T C 1.585 176.276 174.700 -0.015 0.000 1.057 401 T CA 0.872 62.958 62.100 -0.024 0.000 1.136 401 T CB -0.290 68.465 68.868 -0.187 0.000 0.874 401 T HN -0.015 nan 8.240 nan 0.000 0.466 402 F N 1.089 121.085 119.950 0.077 0.000 2.102 402 F HA 0.047 4.573 4.527 -0.000 0.000 0.298 402 F C 2.068 178.055 175.800 0.310 0.000 1.105 402 F CA 0.114 58.237 58.000 0.205 0.000 1.239 402 F CB -0.964 38.153 39.000 0.196 0.000 0.991 402 F HN 0.034 nan 8.300 nan 0.000 0.474 403 L N 0.310 121.769 121.223 0.393 0.000 2.051 403 L HA -0.261 4.079 4.340 -0.000 0.000 0.214 403 L C 2.288 179.266 176.870 0.179 0.000 1.076 403 L CA 1.766 56.754 54.840 0.246 0.000 0.758 403 L CB -1.144 41.012 42.059 0.162 0.000 0.890 403 L HN 0.213 nan 8.230 nan 0.000 0.433 404 E N -2.253 118.041 120.200 0.158 0.000 2.106 404 E HA -0.280 4.070 4.350 -0.000 0.000 0.192 404 E C 1.970 178.537 176.600 -0.056 0.000 0.984 404 E CA 1.261 57.673 56.400 0.020 0.000 0.806 404 E CB -0.340 29.436 29.700 0.127 0.000 0.750 404 E HN 0.612 nan 8.360 nan 0.000 0.458 405 W N 2.193 123.486 121.300 -0.011 0.000 2.358 405 W HA -0.160 4.500 4.660 -0.000 0.000 0.303 405 W C 1.750 178.305 176.519 0.061 0.000 1.208 405 W CA 1.139 58.535 57.345 0.085 0.000 1.274 405 W CB 0.032 29.539 29.460 0.077 0.000 1.138 405 W HN -0.207 nan 8.180 nan 0.000 0.515 406 K N -0.492 119.816 120.400 -0.153 0.000 2.057 406 K HA -0.242 4.078 4.320 -0.000 0.000 0.207 406 K C 2.151 178.600 176.600 -0.251 0.000 1.049 406 K CA 1.806 57.839 56.287 -0.424 0.000 0.931 406 K CB -1.323 31.093 32.500 -0.141 0.000 0.714 406 K HN 0.428 nan 8.250 nan 0.000 0.440 407 H N 0.459 119.430 119.070 -0.164 0.000 2.353 407 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 407 H C 1.740 177.033 175.328 -0.059 0.000 1.090 407 H CA 1.644 57.631 56.048 -0.102 0.000 1.327 407 H CB 0.088 29.812 29.762 -0.064 0.000 1.383 407 H HN 0.434 nan 8.280 nan 0.000 0.508 408 H N 0.088 119.108 119.070 -0.083 0.000 2.422 408 H HA -0.081 4.475 4.556 -0.000 0.000 0.298 408 H C 2.375 177.522 175.328 -0.301 0.000 1.098 408 H CA 0.805 56.729 56.048 -0.208 0.000 1.315 408 H CB 0.408 30.067 29.762 -0.171 0.000 1.382 408 H HN 0.305 nan 8.280 nan 0.000 0.523 409 K N 0.649 120.846 120.400 -0.339 0.000 2.062 409 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 409 K C 2.163 178.443 176.600 -0.534 0.000 1.051 409 K CA 0.615 56.516 56.287 -0.643 0.000 0.941 409 K CB 0.163 32.038 32.500 -1.040 0.000 0.719 409 K HN 0.118 nan 8.250 nan 0.000 0.440 410 K N 1.275 121.481 120.400 -0.324 0.000 2.044 410 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 410 K C 1.979 178.428 176.600 -0.253 0.000 1.049 410 K CA 1.702 57.876 56.287 -0.189 0.000 0.927 410 K CB -0.123 32.238 32.500 -0.232 0.000 0.713 410 K HN 0.275 nan 8.250 nan 0.000 0.443 411 E N 0.360 120.374 120.200 -0.310 0.000 2.012 411 E HA -0.156 4.193 4.350 -0.000 0.000 0.197 411 E C 0.737 177.219 176.600 -0.197 0.000 1.007 411 E CA 0.909 57.171 56.400 -0.230 0.000 0.816 411 E CB -0.030 29.567 29.700 -0.172 0.000 0.762 411 E HN 0.079 nan 8.360 nan 0.000 0.451 412 N N -0.602 117.980 118.700 -0.196 0.000 2.533 412 N HA 0.060 4.800 4.740 -0.000 0.000 0.289 412 N C -0.341 175.021 175.510 -0.246 0.000 1.103 412 N CA -0.199 52.728 53.050 -0.205 0.000 0.877 412 N CB 1.273 39.694 38.487 -0.111 0.000 1.419 412 N HN -0.028 nan 8.380 nan 0.000 0.517 413 I N 3.097 123.408 120.570 -0.433 0.000 2.493 413 I HA -0.031 4.139 4.170 -0.000 0.000 0.254 413 I C 1.395 177.386 176.117 -0.209 0.000 1.160 413 I CA 1.375 62.353 61.300 -0.537 0.000 1.445 413 I CB 0.128 37.529 38.000 -0.999 0.000 1.086 413 I HN 0.628 nan 8.210 nan 0.000 0.433 414 M N -0.700 118.782 119.600 -0.197 0.000 2.558 414 M HA 0.075 4.554 4.480 -0.000 0.000 0.255 414 M C 1.776 177.954 176.300 -0.203 0.000 1.113 414 M CA 1.292 56.508 55.300 -0.140 0.000 1.097 414 M CB -1.427 31.211 32.600 0.064 0.000 1.426 414 M HN 0.482 nan 8.290 nan 0.000 0.488 415 T N -3.231 111.241 114.554 -0.137 0.000 3.040 415 T HA 0.072 4.422 4.350 -0.000 0.000 0.266 415 T C 1.349 175.987 174.700 -0.104 0.000 1.005 415 T CA -0.418 61.621 62.100 -0.100 0.000 0.906 415 T CB -0.780 68.096 68.868 0.013 0.000 1.082 415 T HN 0.271 nan 8.240 nan 0.000 0.531 416 F N 2.230 122.059 119.950 -0.203 0.000 2.287 416 F HA 0.165 4.692 4.527 -0.000 0.000 0.301 416 F C 2.021 177.736 175.800 -0.140 0.000 1.069 416 F CA 0.458 58.371 58.000 -0.145 0.000 1.372 416 F CB -0.570 38.306 39.000 -0.207 0.000 1.056 416 F HN 0.012 nan 8.300 nan 0.000 0.523 417 R N 0.478 120.218 120.500 -1.266 0.000 2.276 417 R HA -0.060 4.280 4.340 -0.000 0.000 0.203 417 R C 0.877 177.075 176.300 -0.171 0.000 1.017 417 R CA 0.860 56.191 56.100 -1.281 0.000 1.010 417 R CB -0.401 29.080 30.300 -1.365 0.000 0.900 417 R HN 0.378 nan 8.270 nan 0.000 0.469 418 D N -0.511 119.904 120.400 0.026 0.000 2.349 418 D HA 0.000 4.640 4.640 -0.000 0.000 0.215 418 D C 0.466 176.861 176.300 0.157 0.000 1.016 418 D CA 0.526 54.619 54.000 0.154 0.000 0.870 418 D CB 0.177 41.014 40.800 0.062 0.000 0.917 418 D HN 0.306 nan 8.370 nan 0.000 0.524 419 H N 0.079 119.254 119.070 0.175 0.000 2.534 419 H HA 0.349 4.904 4.556 -0.000 0.000 0.364 419 H C 0.267 175.661 175.328 0.110 0.000 1.328 419 H CA 0.133 56.227 56.048 0.077 0.000 1.415 419 H CB 1.157 30.902 29.762 -0.028 0.000 1.573 419 H HN -0.129 nan 8.280 nan 0.000 0.601 420 S N -0.120 115.523 115.700 -0.094 0.000 2.632 420 S HA 0.553 5.023 4.470 -0.000 0.000 0.289 420 S C -1.389 172.913 174.600 -0.497 0.000 1.115 420 S CA -0.811 57.314 58.200 -0.124 0.000 0.889 420 S CB 1.591 64.769 63.200 -0.037 0.000 1.116 420 S HN 0.480 nan 8.310 nan 0.000 0.486 421 Y N -0.105 120.225 120.300 0.050 0.000 2.644 421 Y HA 0.607 5.157 4.550 -0.000 0.000 0.338 421 Y C -0.058 175.839 175.900 -0.005 0.000 1.119 421 Y CA -1.298 56.823 58.100 0.034 0.000 1.060 421 Y CB 1.379 39.833 38.460 -0.010 0.000 1.294 421 Y HN 0.637 nan 8.280 nan 0.000 0.472 422 R N 0.876 121.474 120.500 0.164 0.000 2.346 422 R HA 0.542 4.882 4.340 -0.000 0.000 0.311 422 R C -0.381 175.962 176.300 0.073 0.000 0.983 422 R CA -0.456 55.697 56.100 0.089 0.000 0.880 422 R CB 1.468 31.813 30.300 0.075 0.000 1.100 422 R HN 0.702 nan 8.270 nan 0.000 0.453 423 S N 3.799 119.534 115.700 0.058 0.000 2.549 423 S HA 0.037 4.507 4.470 -0.000 0.000 0.286 423 S C 1.091 175.730 174.600 0.065 0.000 1.314 423 S CA -0.668 57.570 58.200 0.062 0.000 1.062 423 S CB 0.424 63.674 63.200 0.083 0.000 0.865 423 S HN 0.614 nan 8.310 nan 0.000 0.498 424 L N 5.010 126.273 121.223 0.067 0.000 2.599 424 L HA 0.166 4.506 4.340 -0.000 0.000 0.230 424 L C 1.636 178.561 176.870 0.091 0.000 1.141 424 L CA 0.890 55.780 54.840 0.084 0.000 0.877 424 L CB -1.062 41.063 42.059 0.111 0.000 1.009 424 L HN 0.714 nan 8.230 nan 0.000 0.447 425 M N -1.388 118.261 119.600 0.082 0.000 2.567 425 M HA 0.137 4.617 4.480 -0.000 0.000 0.261 425 M C 1.615 177.951 176.300 0.060 0.000 1.180 425 M CA 1.000 56.342 55.300 0.070 0.000 1.143 425 M CB -0.631 32.007 32.600 0.062 0.000 1.319 425 M HN 0.367 nan 8.290 nan 0.000 0.490 426 T N -4.317 110.275 114.554 0.064 0.000 3.058 426 T HA 0.392 4.742 4.350 -0.000 0.000 0.278 426 T C 1.379 176.109 174.700 0.049 0.000 0.974 426 T CA 0.697 62.830 62.100 0.055 0.000 0.893 426 T CB 0.355 69.262 68.868 0.065 0.000 1.138 426 T HN 0.479 nan 8.240 nan 0.000 0.529 427 G N 2.217 111.048 108.800 0.051 0.000 2.205 427 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.269 427 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.269 427 G C 0.243 175.168 174.900 0.042 0.000 0.977 427 G CA 0.739 45.866 45.100 0.045 0.000 0.652 427 G HN 0.960 nan 8.290 nan 0.000 0.539 428 T N 0.030 114.610 114.554 0.044 0.000 2.884 428 T HA 0.564 4.914 4.350 -0.000 0.000 0.298 428 T C 0.407 175.128 174.700 0.034 0.000 0.998 428 T CA -0.181 61.941 62.100 0.037 0.000 1.124 428 T CB 1.852 70.743 68.868 0.039 0.000 0.931 428 T HN 0.322 nan 8.240 nan 0.000 0.531 429 M N 3.160 122.776 119.600 0.026 0.000 2.200 429 M HA 0.491 4.971 4.480 -0.000 0.000 0.355 429 M C 0.162 176.467 176.300 0.010 0.000 1.283 429 M CA -0.768 54.545 55.300 0.022 0.000 1.124 429 M CB -0.049 32.560 32.600 0.015 0.000 1.625 429 M HN 0.822 nan 8.290 nan 0.000 0.463 430 A N 7.986 130.811 122.820 0.008 0.000 2.440 430 A HA 0.580 4.899 4.320 -0.000 0.000 0.251 430 A C -2.339 175.240 177.584 -0.008 0.000 1.089 430 A CA -1.182 50.848 52.037 -0.012 0.000 0.779 430 A CB -0.912 18.076 19.000 -0.020 0.000 1.022 430 A HN 0.695 nan 8.150 nan 0.000 0.492 431 P HA 0.119 nan 4.420 nan 0.000 0.272 431 P C -0.425 176.877 177.300 0.003 0.000 1.230 431 P CA -0.381 62.712 63.100 -0.013 0.000 0.788 431 P CB 0.541 32.226 31.700 -0.024 0.000 0.949 432 K N 1.246 121.647 120.400 0.001 0.000 2.382 432 K HA 0.009 4.328 4.320 -0.000 0.000 0.275 432 K C 0.241 176.860 176.600 0.033 0.000 1.009 432 K CA -0.159 56.142 56.287 0.024 0.000 0.970 432 K CB 0.039 32.537 32.500 -0.003 0.000 0.934 432 K HN 0.517 nan 8.250 nan 0.000 0.479 433 H N 1.438 120.488 119.070 -0.033 0.000 2.615 433 H HA 0.038 4.594 4.556 -0.000 0.000 0.363 433 H C 0.965 176.240 175.328 -0.089 0.000 1.148 433 H CA 0.443 56.408 56.048 -0.138 0.000 1.401 433 H CB 0.873 30.564 29.762 -0.119 0.000 1.461 433 H HN 0.793 nan 8.280 nan 0.000 0.588 434 H N 0.195 118.774 119.070 -0.817 0.000 2.422 434 H HA 0.042 4.598 4.556 -0.000 0.000 0.298 434 H C -0.157 174.995 175.328 -0.292 0.000 1.098 434 H CA 1.189 56.941 56.048 -0.493 0.000 1.315 434 H CB -0.270 29.207 29.762 -0.475 0.000 1.382 434 H HN 0.359 nan 8.280 nan 0.000 0.523 435 T N 3.129 117.565 114.554 -0.197 0.000 2.841 435 T HA 0.354 4.704 4.350 -0.000 0.000 0.283 435 T C -2.723 172.093 174.700 0.194 0.000 1.000 435 T CA -1.590 60.587 62.100 0.128 0.000 0.977 435 T CB 2.419 71.435 68.868 0.247 0.000 0.979 435 T HN 0.142 nan 8.240 nan 0.000 0.446 436 P HA 0.043 nan 4.420 nan 0.000 0.272 436 P C 0.205 177.596 177.300 0.152 0.000 1.223 436 P CA -0.510 62.678 63.100 0.148 0.000 0.784 436 P CB 1.100 32.847 31.700 0.078 0.000 0.923 437 W N 3.769 125.057 121.300 -0.021 0.000 2.318 437 W HA -0.232 4.428 4.660 -0.000 0.000 0.313 437 W C 1.931 178.315 176.519 -0.226 0.000 1.221 437 W CA 1.312 58.527 57.345 -0.216 0.000 1.266 437 W CB -0.773 28.450 29.460 -0.395 0.000 1.150 437 W HN 0.305 nan 8.180 nan 0.000 0.496 438 I N 0.870 121.411 120.570 -0.047 0.000 2.423 438 I HA -0.267 3.902 4.170 -0.000 0.000 0.254 438 I C 1.463 177.317 176.117 -0.438 0.000 1.151 438 I CA 2.148 63.282 61.300 -0.278 0.000 1.421 438 I CB -0.488 37.526 38.000 0.022 0.000 1.079 438 I HN 0.005 nan 8.210 nan 0.000 0.431 439 D N 0.622 120.858 120.400 -0.274 0.000 2.389 439 D HA 0.244 4.884 4.640 -0.000 0.000 0.206 439 D C 0.949 177.129 176.300 -0.199 0.000 1.055 439 D CA 0.482 54.345 54.000 -0.227 0.000 0.856 439 D CB 0.284 41.023 40.800 -0.101 0.000 0.957 439 D HN 0.372 nan 8.370 nan 0.000 0.509 440 A N 1.529 124.235 122.820 -0.190 0.000 2.906 440 A HA 0.129 4.449 4.320 -0.000 0.000 0.289 440 A C 1.184 178.730 177.584 -0.064 0.000 1.675 440 A CA -0.168 51.890 52.037 0.036 0.000 1.372 440 A CB -0.334 18.881 19.000 0.359 0.000 1.091 440 A HN -0.009 nan 8.150 nan 0.000 0.579 441 L N 0.666 121.821 121.223 -0.114 0.000 2.109 441 L HA 0.006 4.345 4.340 -0.000 0.000 0.207 441 L C 1.103 178.046 176.870 0.121 0.000 1.086 441 L CA 1.379 56.120 54.840 -0.166 0.000 0.760 441 L CB -0.495 41.443 42.059 -0.203 0.000 0.910 441 L HN 0.674 nan 8.230 nan 0.000 0.437 442 D N -0.301 120.211 120.400 0.186 0.000 2.308 442 D HA 0.044 4.684 4.640 -0.000 0.000 0.251 442 D C 0.196 176.701 176.300 0.341 0.000 1.127 442 D CA -0.125 54.028 54.000 0.255 0.000 0.876 442 D CB 1.189 42.109 40.800 0.201 0.000 1.176 442 D HN 0.230 nan 8.370 nan 0.000 0.446 443 D N 0.528 121.144 120.400 0.361 0.000 2.431 443 D HA -0.005 4.635 4.640 -0.000 0.000 0.213 443 D C 0.049 176.451 176.300 0.169 0.000 1.130 443 D CA -0.343 53.859 54.000 0.338 0.000 0.834 443 D CB -0.480 40.601 40.800 0.468 0.000 0.985 443 D HN 0.186 nan 8.370 nan 0.000 0.504 444 S N 0.723 116.530 115.700 0.177 0.000 2.572 444 S HA 0.076 4.546 4.470 -0.000 0.000 0.279 444 S C 1.383 176.072 174.600 0.149 0.000 1.341 444 S CA -0.834 57.454 58.200 0.146 0.000 1.043 444 S CB 1.513 64.803 63.200 0.149 0.000 0.887 444 S HN 0.143 nan 8.310 nan 0.000 0.516 445 L N 1.880 123.192 121.223 0.148 0.000 2.017 445 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 445 L C 2.353 179.351 176.870 0.212 0.000 1.073 445 L CA 2.126 57.071 54.840 0.175 0.000 0.745 445 L CB -2.024 40.159 42.059 0.206 0.000 0.894 445 L HN 0.877 nan 8.230 nan 0.000 0.432 446 E N 1.209 121.518 120.200 0.182 0.000 2.070 446 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 446 E C 2.151 178.858 176.600 0.179 0.000 1.004 446 E CA 1.694 58.193 56.400 0.164 0.000 0.805 446 E CB -1.120 28.657 29.700 0.128 0.000 0.744 446 E HN 0.600 nan 8.360 nan 0.000 0.451 447 A N 0.757 123.696 122.820 0.199 0.000 1.898 447 A HA -0.172 4.147 4.320 -0.000 0.000 0.216 447 A C 2.167 179.972 177.584 0.369 0.000 1.181 447 A CA 1.374 53.553 52.037 0.236 0.000 0.620 447 A CB -0.919 18.222 19.000 0.235 0.000 0.819 447 A HN 0.319 nan 8.150 nan 0.000 0.442 448 Y N 0.307 120.719 120.300 0.187 0.000 2.224 448 Y HA -0.102 4.447 4.550 -0.000 0.000 0.289 448 Y C 1.938 177.973 175.900 0.225 0.000 1.146 448 Y CA 1.724 59.928 58.100 0.173 0.000 1.182 448 Y CB -0.129 38.277 38.460 -0.091 0.000 0.983 448 Y HN 0.210 nan 8.280 nan 0.000 0.524 449 L N -0.511 120.863 121.223 0.252 0.000 2.240 449 L HA -0.065 4.274 4.340 -0.000 0.000 0.211 449 L C 1.906 178.831 176.870 0.093 0.000 1.106 449 L CA 0.673 55.591 54.840 0.131 0.000 0.793 449 L CB -0.701 41.460 42.059 0.170 0.000 0.927 449 L HN 0.238 nan 8.230 nan 0.000 0.446 450 S N -0.106 115.660 115.700 0.111 0.000 2.587 450 S HA 0.087 4.557 4.470 -0.000 0.000 0.252 450 S C -0.297 174.296 174.600 -0.011 0.000 1.282 450 S CA -0.200 58.022 58.200 0.036 0.000 0.977 450 S CB 0.612 63.817 63.200 0.010 0.000 1.015 450 S HN 0.320 nan 8.310 nan 0.000 0.557 451 D N 0.000 120.319 120.400 -0.135 0.000 6.856 451 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 451 D CA 0.000 53.804 54.000 -0.327 0.000 0.868 451 D CB 0.000 40.704 40.800 -0.160 0.000 0.688 451 D HN 0.000 nan 8.370 nan 0.000 0.683