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 2xls_1_A DATA FIRST_RESID 5 DATA SEQUENCE SMATRIAILG AGPSGMAQLR AFQSAQEKGA EIPELVCFEK QADWGGQWNY DATA SEQUENCE TWRTGLDENG EPVHSSMYRY LWSKGPKECL 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 LEAYLS 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 0.000 174.591 174.600 -0.014 0.000 1.055 5 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 5 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 6 M N 1.892 121.480 119.600 -0.020 0.000 2.247 6 M HA 0.544 5.023 4.480 -0.001 0.000 0.326 6 M C 1.327 177.625 176.300 -0.003 0.000 1.134 6 M CA 0.526 55.821 55.300 -0.008 0.000 1.136 6 M CB 1.211 33.804 32.600 -0.011 0.000 1.454 6 M HN 0.276 nan 8.290 nan 0.000 0.467 7 A N 1.103 123.931 122.820 0.013 0.000 1.933 7 A HA -0.020 4.299 4.320 -0.001 0.000 0.218 7 A C 0.979 178.575 177.584 0.020 0.000 1.175 7 A CA 1.725 53.771 52.037 0.015 0.000 0.628 7 A CB -1.175 17.839 19.000 0.022 0.000 0.814 7 A HN 0.876 nan 8.150 nan 0.000 0.444 8 T N -2.402 112.181 114.554 0.048 0.000 2.816 8 T HA 0.545 4.894 4.350 -0.001 0.000 0.282 8 T C -0.066 174.668 174.700 0.057 0.000 0.993 8 T CA -0.668 61.485 62.100 0.088 0.000 0.994 8 T CB 1.239 70.231 68.868 0.206 0.000 1.025 8 T HN 0.335 nan 8.240 nan 0.000 0.529 9 R N 0.602 121.165 120.500 0.106 0.000 2.532 9 R HA 0.537 4.876 4.340 -0.001 0.000 0.297 9 R C -1.229 175.239 176.300 0.279 0.000 0.984 9 R CA -0.825 55.341 56.100 0.111 0.000 0.884 9 R CB 0.903 31.217 30.300 0.023 0.000 1.182 9 R HN 0.534 nan 8.270 nan 0.000 0.442 10 I N 2.562 123.228 120.570 0.160 0.000 2.493 10 I HA 0.497 4.667 4.170 -0.001 0.000 0.298 10 I C 0.051 176.122 176.117 -0.077 0.000 0.998 10 I CA -1.088 60.249 61.300 0.061 0.000 1.137 10 I CB 1.551 39.419 38.000 -0.221 0.000 1.310 10 I HN 0.662 nan 8.210 nan 0.000 0.445 11 A N 7.183 129.772 122.820 -0.385 0.000 2.303 11 A HA 0.829 5.149 4.320 -0.001 0.000 0.320 11 A C -0.545 176.773 177.584 -0.444 0.000 1.192 11 A CA -0.443 51.151 52.037 -0.738 0.000 0.821 11 A CB 0.651 18.840 19.000 -1.352 0.000 1.188 11 A HN 0.624 nan 8.150 nan 0.000 0.492 12 I N 3.169 123.524 120.570 -0.357 0.000 2.389 12 I HA 0.266 4.436 4.170 -0.001 0.000 0.288 12 I C -0.768 175.226 176.117 -0.205 0.000 0.999 12 I CA -0.283 60.859 61.300 -0.264 0.000 1.129 12 I CB 1.624 39.495 38.000 -0.216 0.000 1.288 12 I HN 0.506 nan 8.210 nan 0.000 0.444 13 L N 6.846 127.949 121.223 -0.200 0.000 2.259 13 L HA 0.757 5.097 4.340 -0.001 0.000 0.288 13 L C 0.486 177.289 176.870 -0.111 0.000 1.051 13 L CA -0.498 54.241 54.840 -0.168 0.000 0.824 13 L CB 0.631 42.525 42.059 -0.275 0.000 1.206 13 L HN 0.871 nan 8.230 nan 0.000 0.429 14 G N 2.597 111.343 108.800 -0.089 0.000 2.911 14 G HA2 0.147 4.106 3.960 -0.001 0.000 0.686 14 G HA3 0.147 4.106 3.960 -0.001 0.000 0.686 14 G C -0.424 174.455 174.900 -0.036 0.000 1.136 14 G CA -0.345 44.718 45.100 -0.062 0.000 0.764 14 G HN 0.873 nan 8.290 nan 0.000 0.626 15 A N 1.363 124.193 122.820 0.017 0.000 2.855 15 A HA 0.806 5.126 4.320 -0.001 0.000 0.301 15 A C 1.230 178.931 177.584 0.195 0.000 1.076 15 A CA 1.076 53.180 52.037 0.112 0.000 1.004 15 A CB -0.152 18.937 19.000 0.149 0.000 1.152 15 A HN 2.192 nan 8.150 nan 0.000 0.531 16 G N 0.034 108.909 108.800 0.124 0.000 2.553 16 G HA2 0.423 4.383 3.960 -0.001 0.000 0.278 16 G HA3 0.423 4.383 3.960 -0.001 0.000 0.278 16 G C -1.223 173.752 174.900 0.124 0.000 1.349 16 G CA -1.090 44.117 45.100 0.178 0.000 1.037 16 G HN 0.100 nan 8.290 nan 0.000 0.508 17 P HA -0.151 nan 4.420 nan 0.000 0.216 17 P C 2.154 179.515 177.300 0.102 0.000 1.154 17 P CA 2.184 65.336 63.100 0.087 0.000 0.865 17 P CB 0.051 31.902 31.700 0.253 0.000 0.789 18 S N -0.789 114.907 115.700 -0.007 0.000 2.357 18 S HA -0.056 4.414 4.470 -0.001 0.000 0.221 18 S C 2.290 176.878 174.600 -0.019 0.000 1.031 18 S CA 1.345 59.494 58.200 -0.085 0.000 0.982 18 S CB -1.654 61.357 63.200 -0.314 0.000 0.853 18 S HN 0.254 nan 8.310 nan 0.000 0.458 19 G N 2.783 111.572 108.800 -0.018 0.000 2.446 19 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.217 19 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.217 19 G C 1.450 176.343 174.900 -0.012 0.000 1.168 19 G CA 1.207 46.295 45.100 -0.020 0.000 0.771 19 G HN 0.473 nan 8.290 nan 0.000 0.551 20 M N 0.920 120.515 119.600 -0.007 0.000 2.202 20 M HA 0.005 4.485 4.480 -0.001 0.000 0.262 20 M C 2.924 179.165 176.300 -0.098 0.000 1.063 20 M CA 1.464 56.723 55.300 -0.069 0.000 1.097 20 M CB -0.466 32.013 32.600 -0.202 0.000 1.382 20 M HN 0.276 nan 8.290 nan 0.000 0.413 21 A N -0.046 122.747 122.820 -0.045 0.000 1.969 21 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 21 A C 2.109 179.691 177.584 -0.004 0.000 1.169 21 A CA 1.645 53.692 52.037 0.016 0.000 0.635 21 A CB -0.527 18.559 19.000 0.144 0.000 0.810 21 A HN 0.457 nan 8.150 nan 0.000 0.445 22 Q N -0.029 119.748 119.800 -0.038 0.000 2.083 22 Q HA 0.029 4.369 4.340 -0.001 0.000 0.198 22 Q C 1.817 177.765 176.000 -0.086 0.000 0.969 22 Q CA 1.410 57.156 55.803 -0.094 0.000 0.838 22 Q CB -0.461 28.237 28.738 -0.067 0.000 0.900 22 Q HN 0.642 nan 8.270 nan 0.000 0.436 23 L N -0.085 121.109 121.223 -0.049 0.000 2.056 23 L HA -0.139 4.201 4.340 -0.001 0.000 0.207 23 L C 2.514 179.339 176.870 -0.075 0.000 1.078 23 L CA 1.363 56.183 54.840 -0.033 0.000 0.749 23 L CB -0.436 41.633 42.059 0.016 0.000 0.901 23 L HN 0.168 nan 8.230 nan 0.000 0.433 24 R N 0.900 121.329 120.500 -0.119 0.000 2.091 24 R HA -0.155 4.185 4.340 -0.001 0.000 0.238 24 R C 2.168 178.246 176.300 -0.370 0.000 1.136 24 R CA 1.764 57.770 56.100 -0.157 0.000 0.959 24 R CB -0.730 29.496 30.300 -0.123 0.000 0.856 24 R HN 0.320 nan 8.270 nan 0.000 0.437 25 A N -0.443 121.968 122.820 -0.681 0.000 1.883 25 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 25 A C 2.104 179.120 177.584 -0.947 0.000 1.186 25 A CA 1.575 52.732 52.037 -1.467 0.000 0.624 25 A CB -0.806 17.279 19.000 -1.524 0.000 0.822 25 A HN 0.378 nan 8.150 nan 0.000 0.444 26 F N -0.216 119.420 119.950 -0.523 0.000 2.113 26 F HA -0.157 4.369 4.527 -0.001 0.000 0.297 26 F C 2.677 178.303 175.800 -0.290 0.000 1.103 26 F CA 1.689 59.454 58.000 -0.392 0.000 1.248 26 F CB -0.434 38.343 39.000 -0.372 0.000 0.999 26 F HN 0.261 nan 8.300 nan 0.000 0.475 27 Q N 0.315 120.082 119.800 -0.056 0.000 2.135 27 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 27 Q C 2.232 178.197 176.000 -0.057 0.000 0.981 27 Q CA 1.851 57.642 55.803 -0.021 0.000 0.856 27 Q CB -0.341 28.405 28.738 0.013 0.000 0.902 27 Q HN 0.324 nan 8.270 nan 0.000 0.425 28 S N 0.225 115.847 115.700 -0.130 0.000 2.382 28 S HA -0.091 4.379 4.470 -0.001 0.000 0.228 28 S C 1.868 176.421 174.600 -0.078 0.000 1.027 28 S CA 1.050 59.203 58.200 -0.079 0.000 0.991 28 S CB -0.199 62.970 63.200 -0.051 0.000 0.823 28 S HN 0.565 nan 8.310 nan 0.000 0.469 29 A N 0.984 123.710 122.820 -0.155 0.000 1.929 29 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 29 A C 2.047 179.602 177.584 -0.048 0.000 1.176 29 A CA 1.405 53.373 52.037 -0.115 0.000 0.628 29 A CB -0.527 18.363 19.000 -0.182 0.000 0.816 29 A HN 0.594 nan 8.150 nan 0.000 0.444 30 Q N -0.416 119.364 119.800 -0.033 0.000 2.172 30 Q HA -0.186 4.154 4.340 -0.001 0.000 0.200 30 Q C 1.802 177.801 176.000 -0.002 0.000 0.964 30 Q CA 1.654 57.453 55.803 -0.007 0.000 0.855 30 Q CB -0.144 28.599 28.738 0.008 0.000 0.918 30 Q HN 0.577 nan 8.270 nan 0.000 0.444 31 E N 0.865 121.063 120.200 -0.003 0.000 2.338 31 E HA -0.119 4.231 4.350 -0.001 0.000 0.197 31 E C 0.861 177.465 176.600 0.007 0.000 1.007 31 E CA 1.043 57.446 56.400 0.005 0.000 0.849 31 E CB 0.160 29.864 29.700 0.007 0.000 0.774 31 E HN 0.287 nan 8.360 nan 0.000 0.506 32 K N -1.071 119.332 120.400 0.005 0.000 2.417 32 K HA 0.217 4.537 4.320 -0.001 0.000 0.196 32 K C 0.631 177.235 176.600 0.006 0.000 1.023 32 K CA 0.468 56.761 56.287 0.009 0.000 1.122 32 K CB 0.656 33.165 32.500 0.014 0.000 0.850 32 K HN 0.236 nan 8.250 nan 0.000 0.521 33 G N 1.073 109.875 108.800 0.003 0.000 2.144 33 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.218 33 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.218 33 G C 0.194 175.095 174.900 0.001 0.000 0.988 33 G CA -0.042 45.060 45.100 0.003 0.000 0.659 33 G HN 0.436 nan 8.290 nan 0.000 0.522 34 A N -0.269 122.549 122.820 -0.003 0.000 2.313 34 A HA 0.694 5.014 4.320 -0.001 0.000 0.261 34 A C 0.377 177.960 177.584 -0.002 0.000 1.090 34 A CA 0.086 52.121 52.037 -0.004 0.000 0.807 34 A CB 0.521 19.514 19.000 -0.012 0.000 1.055 34 A HN 0.419 nan 8.150 nan 0.000 0.492 35 E N 0.008 120.207 120.200 -0.001 0.000 2.227 35 E HA 0.483 4.832 4.350 -0.001 0.000 0.282 35 E C -0.623 175.974 176.600 -0.005 0.000 1.015 35 E CA -0.238 56.160 56.400 -0.004 0.000 0.823 35 E CB 0.725 30.423 29.700 -0.003 0.000 1.081 35 E HN 0.555 nan 8.360 nan 0.000 0.396 36 I N 0.718 121.276 120.570 -0.019 0.000 2.910 36 I HA 0.650 4.820 4.170 -0.001 0.000 0.310 36 I C -2.547 173.498 176.117 -0.119 0.000 1.043 36 I CA -2.963 58.312 61.300 -0.041 0.000 1.053 36 I CB 1.451 39.436 38.000 -0.025 0.000 1.242 36 I HN 0.263 nan 8.210 nan 0.000 0.452 37 P HA 0.132 nan 4.420 nan 0.000 0.273 37 P C -0.927 176.214 177.300 -0.266 0.000 1.250 37 P CA -0.258 62.709 63.100 -0.222 0.000 0.793 37 P CB 0.376 31.905 31.700 -0.285 0.000 1.011 38 E N 0.129 120.229 120.200 -0.168 0.000 2.354 38 E HA 0.229 4.579 4.350 -0.001 0.000 0.269 38 E C -0.563 175.903 176.600 -0.225 0.000 1.036 38 E CA -0.179 56.133 56.400 -0.147 0.000 0.876 38 E CB 0.260 29.923 29.700 -0.063 0.000 1.009 38 E HN 0.297 nan 8.360 nan 0.000 0.416 39 L N 2.965 124.019 121.223 -0.282 0.000 2.341 39 L HA 0.519 4.859 4.340 -0.001 0.000 0.278 39 L C -0.759 176.011 176.870 -0.167 0.000 1.005 39 L CA -0.982 53.626 54.840 -0.386 0.000 0.818 39 L CB 1.727 43.284 42.059 -0.836 0.000 1.259 39 L HN 0.218 nan 8.230 nan 0.000 0.418 40 V N 1.649 121.463 119.914 -0.166 0.000 2.531 40 V HA 0.350 4.470 4.120 -0.001 0.000 0.301 40 V C -0.626 175.169 176.094 -0.498 0.000 1.034 40 V CA -0.632 61.507 62.300 -0.268 0.000 0.865 40 V CB 2.170 33.896 31.823 -0.163 0.000 0.995 40 V HN 0.923 nan 8.190 nan 0.000 0.424 41 C N 6.159 125.156 119.300 -0.504 0.000 2.351 41 C HA 0.804 5.264 4.460 -0.001 0.000 0.326 41 C C -0.704 173.923 174.990 -0.606 0.000 1.272 41 C CA -0.584 58.152 59.018 -0.470 0.000 1.650 41 C CB -0.041 27.540 27.740 -0.265 0.000 2.257 41 C HN 0.687 nan 8.230 nan 0.000 0.505 42 F N 3.822 123.629 119.950 -0.238 0.000 2.436 42 F HA 0.603 5.129 4.527 -0.001 0.000 0.340 42 F C 0.213 175.870 175.800 -0.239 0.000 1.113 42 F CA -0.198 57.663 58.000 -0.231 0.000 1.022 42 F CB 1.477 40.337 39.000 -0.234 0.000 1.128 42 F HN 0.624 nan 8.300 nan 0.000 0.466 43 E N 2.129 122.288 120.200 -0.069 0.000 2.275 43 E HA 0.320 4.670 4.350 -0.001 0.000 0.270 43 E C -0.143 176.486 176.600 0.049 0.000 0.882 43 E CA -0.793 55.571 56.400 -0.060 0.000 0.758 43 E CB 1.458 31.056 29.700 -0.170 0.000 1.195 43 E HN 0.585 nan 8.360 nan 0.000 0.419 44 K N 2.615 123.050 120.400 0.058 0.000 2.305 44 K HA 0.131 4.451 4.320 -0.001 0.000 0.199 44 K C 0.331 177.016 176.600 0.142 0.000 1.047 44 K CA 0.314 56.664 56.287 0.106 0.000 0.976 44 K CB 0.204 32.756 32.500 0.086 0.000 0.765 44 K HN 0.450 nan 8.250 nan 0.000 0.474 45 Q N 0.248 120.139 119.800 0.151 0.000 2.318 45 Q HA 0.298 4.638 4.340 -0.001 0.000 0.222 45 Q C 0.663 176.814 176.000 0.251 0.000 1.003 45 Q CA -0.082 55.819 55.803 0.164 0.000 0.936 45 Q CB 0.975 29.804 28.738 0.151 0.000 1.204 45 Q HN 0.312 nan 8.270 nan 0.000 0.524 46 A N 0.432 123.340 122.820 0.145 0.000 2.238 46 A HA 0.027 4.347 4.320 -0.001 0.000 0.208 46 A C -0.125 177.347 177.584 -0.186 0.000 1.177 46 A CA 0.630 52.699 52.037 0.052 0.000 0.804 46 A CB 0.154 19.160 19.000 0.011 0.000 0.823 46 A HN 0.644 nan 8.150 nan 0.000 0.482 47 D N -2.210 118.183 120.400 -0.010 0.000 2.623 47 D HA 0.440 5.079 4.640 -0.001 0.000 0.241 47 D C -0.912 175.657 176.300 0.448 0.000 1.241 47 D CA -0.571 53.342 54.000 -0.145 0.000 0.788 47 D CB 0.672 41.516 40.800 0.074 0.000 1.413 47 D HN 0.145 nan 8.370 nan 0.000 0.429 48 W N 1.444 122.991 121.300 0.412 0.000 2.089 48 W HA 0.657 5.317 4.660 -0.001 0.000 0.362 48 W C 0.829 177.652 176.519 0.507 0.000 1.362 48 W CA -0.375 57.254 57.345 0.473 0.000 1.460 48 W CB -0.716 28.987 29.460 0.405 0.000 1.204 48 W HN 0.729 nan 8.180 nan 0.000 0.657 49 G N -1.491 107.689 108.800 0.633 0.000 2.545 49 G HA2 0.291 4.250 3.960 -0.001 0.000 0.195 49 G HA3 0.291 4.250 3.960 -0.001 0.000 0.195 49 G C 1.017 176.209 174.900 0.485 0.000 1.009 49 G CA 0.735 46.196 45.100 0.601 0.000 0.703 49 G HN 2.001 nan 8.290 nan 0.000 0.479 50 G N 0.391 109.412 108.800 0.369 0.000 2.565 50 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.295 50 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.295 50 G C 1.086 176.175 174.900 0.315 0.000 1.165 50 G CA 1.303 46.587 45.100 0.306 0.000 0.977 50 G HN 0.968 nan 8.290 nan 0.000 0.546 51 Q N -0.146 119.835 119.800 0.302 0.000 2.181 51 Q HA -0.114 4.226 4.340 -0.001 0.000 0.205 51 Q C 2.495 178.409 176.000 -0.144 0.000 0.980 51 Q CA 2.527 58.339 55.803 0.015 0.000 0.862 51 Q CB -0.200 28.424 28.738 -0.192 0.000 0.905 51 Q HN 0.747 nan 8.270 nan 0.000 0.429 52 W N 0.951 122.286 121.300 0.057 0.000 2.800 52 W HA -0.000 4.659 4.660 -0.001 0.000 0.249 52 W C 0.803 176.995 176.519 -0.544 0.000 1.294 52 W CA -0.314 56.981 57.345 -0.083 0.000 1.402 52 W CB -0.201 29.330 29.460 0.118 0.000 1.126 52 W HN 0.016 nan 8.180 nan 0.000 0.652 53 N N 1.319 119.835 118.700 -0.307 0.000 2.421 53 N HA -0.072 4.668 4.740 -0.001 0.000 0.260 53 N C -0.850 174.479 175.510 -0.301 0.000 1.173 53 N CA -0.516 52.188 53.050 -0.575 0.000 0.960 53 N CB -0.382 38.020 38.487 -0.141 0.000 1.273 53 N HN 0.085 nan 8.380 nan 0.000 0.497 54 Y N 2.840 122.884 120.300 -0.427 0.000 2.497 54 Y HA 0.251 4.801 4.550 -0.001 0.000 0.334 54 Y C 0.344 176.155 175.900 -0.149 0.000 1.199 54 Y CA 0.403 58.367 58.100 -0.225 0.000 1.425 54 Y CB 0.652 39.012 38.460 -0.167 0.000 1.291 54 Y HN 0.354 nan 8.280 nan 0.000 0.562 55 T N 7.179 121.178 114.554 -0.926 0.000 2.893 55 T HA 0.185 4.535 4.350 -0.001 0.000 0.293 55 T C 0.404 174.511 174.700 -0.989 0.000 1.027 55 T CA -0.617 61.012 62.100 -0.785 0.000 0.988 55 T CB 0.348 68.895 68.868 -0.535 0.000 1.043 55 T HN 0.860 nan 8.240 nan 0.000 0.461 56 W N 4.222 125.233 121.300 -0.482 0.000 2.800 56 W HA 0.189 4.848 4.660 -0.001 0.000 0.249 56 W C 0.245 176.636 176.519 -0.213 0.000 1.294 56 W CA -0.566 56.611 57.345 -0.281 0.000 1.402 56 W CB -0.541 28.874 29.460 -0.075 0.000 1.126 56 W HN 0.419 nan 8.180 nan 0.000 0.652 57 R N 1.232 121.145 120.500 -0.978 0.000 2.582 57 R HA 0.394 4.734 4.340 -0.001 0.000 0.271 57 R C -0.444 175.600 176.300 -0.425 0.000 1.078 57 R CA 0.344 55.880 56.100 -0.940 0.000 1.127 57 R CB 1.030 30.699 30.300 -1.051 0.000 1.038 57 R HN -0.273 nan 8.270 nan 0.000 0.500 58 T N 0.115 114.508 114.554 -0.267 0.000 2.971 58 T HA 0.508 4.858 4.350 -0.001 0.000 0.304 58 T C 0.235 174.899 174.700 -0.060 0.000 1.038 58 T CA 0.532 62.557 62.100 -0.125 0.000 1.007 58 T CB 1.647 70.494 68.868 -0.035 0.000 1.055 58 T HN 0.855 nan 8.240 nan 0.000 0.451 59 G N 3.541 112.346 108.800 0.007 0.000 3.298 59 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.260 59 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.260 59 G C -1.371 173.545 174.900 0.028 0.000 1.681 59 G CA -0.334 44.791 45.100 0.041 0.000 1.094 59 G HN 0.743 nan 8.290 nan 0.000 0.575 60 L N 2.938 124.155 121.223 -0.010 0.000 2.341 60 L HA 0.593 4.933 4.340 -0.001 0.000 0.278 60 L C 0.447 177.274 176.870 -0.071 0.000 1.005 60 L CA -0.449 54.380 54.840 -0.019 0.000 0.818 60 L CB 1.323 43.377 42.059 -0.008 0.000 1.259 60 L HN 0.887 nan 8.230 nan 0.000 0.418 61 D N 2.181 122.530 120.400 -0.085 0.000 2.356 61 D HA -0.019 4.621 4.640 -0.001 0.000 0.258 61 D C 0.874 177.098 176.300 -0.126 0.000 1.279 61 D CA 0.056 53.971 54.000 -0.142 0.000 1.016 61 D CB 0.421 41.147 40.800 -0.124 0.000 1.107 61 D HN 0.626 nan 8.370 nan 0.000 0.544 62 E N -0.342 119.778 120.200 -0.132 0.000 2.358 62 E HA -0.143 4.207 4.350 -0.001 0.000 0.195 62 E C 0.491 177.022 176.600 -0.116 0.000 1.010 62 E CA 0.596 56.941 56.400 -0.091 0.000 0.856 62 E CB -0.684 28.986 29.700 -0.050 0.000 0.795 62 E HN 0.571 nan 8.360 nan 0.000 0.504 63 N N 0.243 118.817 118.700 -0.209 0.000 2.336 63 N HA 0.136 4.876 4.740 -0.001 0.000 0.189 63 N C 0.890 176.248 175.510 -0.253 0.000 1.113 63 N CA 0.479 53.305 53.050 -0.374 0.000 0.858 63 N CB 0.818 38.734 38.487 -0.951 0.000 0.970 63 N HN 0.375 nan 8.380 nan 0.000 0.471 64 G N 0.338 109.056 108.800 -0.137 0.000 2.176 64 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.232 64 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.232 64 G C -0.193 174.693 174.900 -0.025 0.000 0.986 64 G CA -0.325 44.740 45.100 -0.058 0.000 0.643 64 G HN 0.200 nan 8.290 nan 0.000 0.522 65 E N 1.180 121.356 120.200 -0.039 0.000 2.373 65 E HA 0.344 4.694 4.350 -0.001 0.000 0.263 65 E C -2.382 174.239 176.600 0.034 0.000 1.073 65 E CA -1.917 54.500 56.400 0.030 0.000 0.894 65 E CB 0.251 29.984 29.700 0.055 0.000 1.008 65 E HN 0.124 nan 8.360 nan 0.000 0.420 66 P HA -0.067 nan 4.420 nan 0.000 0.264 66 P C -0.288 177.073 177.300 0.102 0.000 1.183 66 P CA 0.205 63.356 63.100 0.084 0.000 0.763 66 P CB 0.356 32.119 31.700 0.105 0.000 0.807 67 V N 3.689 123.659 119.914 0.094 0.000 2.599 67 V HA -0.091 4.029 4.120 -0.001 0.000 0.300 67 V C 1.727 177.938 176.094 0.194 0.000 1.034 67 V CA 0.772 63.118 62.300 0.077 0.000 1.115 67 V CB 0.265 32.078 31.823 -0.016 0.000 0.934 67 V HN 0.696 nan 8.190 nan 0.000 0.485 68 H N 2.809 121.915 119.070 0.059 0.000 2.370 68 H HA 0.117 4.673 4.556 -0.001 0.000 0.304 68 H C 1.664 177.052 175.328 0.100 0.000 1.055 68 H CA 1.297 57.408 56.048 0.105 0.000 1.373 68 H CB 0.329 30.134 29.762 0.071 0.000 1.423 68 H HN 0.637 nan 8.280 nan 0.000 0.533 69 S N -0.522 115.183 115.700 0.008 0.000 2.549 69 S HA 0.088 4.557 4.470 -0.001 0.000 0.279 69 S C 0.876 175.348 174.600 -0.212 0.000 1.321 69 S CA -0.009 58.132 58.200 -0.098 0.000 1.054 69 S CB 0.799 63.930 63.200 -0.115 0.000 0.899 69 S HN 0.455 nan 8.310 nan 0.000 0.497 70 S N 4.111 119.727 115.700 -0.139 0.000 2.540 70 S HA 0.265 4.734 4.470 -0.001 0.000 0.218 70 S C 0.557 175.188 174.600 0.052 0.000 0.977 70 S CA -0.172 58.008 58.200 -0.034 0.000 0.918 70 S CB -0.065 63.234 63.200 0.166 0.000 0.806 70 S HN 0.692 nan 8.310 nan 0.000 0.496 71 M N 2.071 121.627 119.600 -0.073 0.000 2.240 71 M HA 0.272 4.752 4.480 -0.001 0.000 0.333 71 M C -0.490 175.855 176.300 0.076 0.000 1.110 71 M CA 0.027 55.238 55.300 -0.150 0.000 1.173 71 M CB 0.454 32.910 32.600 -0.240 0.000 1.458 71 M HN 0.298 nan 8.290 nan 0.000 0.458 72 Y N -1.255 119.168 120.300 0.204 0.000 2.633 72 Y HA 0.666 5.216 4.550 -0.001 0.000 0.339 72 Y C -0.378 175.515 175.900 -0.012 0.000 1.045 72 Y CA -1.805 56.407 58.100 0.186 0.000 1.098 72 Y CB 0.458 39.020 38.460 0.170 0.000 1.296 72 Y HN 0.398 nan 8.280 nan 0.000 0.494 73 R N 0.884 121.300 120.500 -0.140 0.000 2.638 73 R HA -0.044 4.296 4.340 -0.001 0.000 0.268 73 R C -0.922 175.165 176.300 -0.355 0.000 1.006 73 R CA 0.492 56.188 56.100 -0.673 0.000 1.088 73 R CB -0.769 28.722 30.300 -1.349 0.000 0.950 73 R HN 1.059 nan 8.270 nan 0.000 0.419 74 Y N -2.956 117.439 120.300 0.157 0.000 4.936 74 Y HA -0.257 4.293 4.550 -0.001 0.000 0.266 74 Y C 0.501 176.741 175.900 0.566 0.000 0.909 74 Y CA -0.030 58.283 58.100 0.354 0.000 1.828 74 Y CB -2.311 36.271 38.460 0.203 0.000 1.283 74 Y HN 0.612 nan 8.280 nan 0.000 0.511 75 L N 0.935 122.457 121.223 0.500 0.000 2.453 75 L HA 0.302 4.641 4.340 -0.001 0.000 0.272 75 L C -0.064 177.216 176.870 0.683 0.000 1.182 75 L CA 0.170 55.262 54.840 0.420 0.000 0.858 75 L CB 0.298 42.249 42.059 -0.180 0.000 1.120 75 L HN 0.166 nan 8.230 nan 0.000 0.474 76 W N 2.634 124.112 121.300 0.297 0.000 2.929 76 W HA 0.435 5.094 4.660 -0.001 0.000 0.345 76 W C 0.135 176.819 176.519 0.276 0.000 1.151 76 W CA -1.054 56.445 57.345 0.257 0.000 1.111 76 W CB 0.963 30.586 29.460 0.271 0.000 1.449 76 W HN 0.516 nan 8.180 nan 0.000 0.572 77 S N 1.174 117.169 115.700 0.492 0.000 2.554 77 S HA -0.067 4.403 4.470 -0.001 0.000 0.290 77 S C 1.101 175.976 174.600 0.459 0.000 1.309 77 S CA 0.645 59.075 58.200 0.383 0.000 1.047 77 S CB 0.448 63.757 63.200 0.181 0.000 0.828 77 S HN 0.572 nan 8.310 nan 0.000 0.509 78 K N 2.795 123.378 120.400 0.304 0.000 2.352 78 K HA 0.351 4.671 4.320 -0.001 0.000 0.194 78 K C 0.765 177.585 176.600 0.367 0.000 1.038 78 K CA 0.250 56.767 56.287 0.384 0.000 1.023 78 K CB 0.093 32.552 32.500 -0.069 0.000 0.840 78 K HN 0.531 nan 8.250 nan 0.000 0.519 79 G N 1.207 109.941 108.800 -0.111 0.000 2.730 79 G HA2 0.457 4.417 3.960 -0.001 0.000 0.289 79 G HA3 0.457 4.417 3.960 -0.001 0.000 0.289 79 G C -3.037 171.390 174.900 -0.788 0.000 1.341 79 G CA -2.100 42.517 45.100 -0.805 0.000 0.932 79 G HN -0.168 nan 8.290 nan 0.000 0.481 80 P HA 0.036 nan 4.420 nan 0.000 0.261 80 P C 0.847 177.686 177.300 -0.769 0.000 1.183 80 P CA 0.050 62.517 63.100 -1.055 0.000 0.761 80 P CB 0.798 31.779 31.700 -1.198 0.000 0.785 81 K N 3.150 123.165 120.400 -0.641 0.000 2.211 81 K HA -0.224 4.095 4.320 -0.001 0.000 0.204 81 K C 0.924 177.292 176.600 -0.387 0.000 1.047 81 K CA 1.647 57.639 56.287 -0.492 0.000 0.935 81 K CB -0.279 31.840 32.500 -0.635 0.000 0.728 81 K HN 0.145 nan 8.250 nan 0.000 0.452 82 E N 0.540 120.487 120.200 -0.423 0.000 2.265 82 E HA -0.099 4.250 4.350 -0.001 0.000 0.196 82 E C 1.466 177.876 176.600 -0.316 0.000 0.996 82 E CA 1.052 57.281 56.400 -0.284 0.000 0.832 82 E CB -0.221 29.336 29.700 -0.239 0.000 0.756 82 E HN 0.402 nan 8.360 nan 0.000 0.491 83 C N -0.126 118.867 119.300 -0.511 0.000 2.594 83 C HA 0.184 4.643 4.460 -0.001 0.000 0.265 83 C C 1.779 176.518 174.990 -0.417 0.000 1.351 83 C CA -0.163 58.481 59.018 -0.622 0.000 1.744 83 C CB -0.724 26.317 27.740 -1.164 0.000 1.890 83 C HN 0.476 nan 8.230 nan 0.000 0.551 84 L N -0.809 120.204 121.223 -0.350 0.000 3.069 84 L HA 0.432 4.772 4.340 -0.001 0.000 0.271 84 L C 0.313 177.049 176.870 -0.222 0.000 1.201 84 L CA 0.123 54.773 54.840 -0.317 0.000 1.015 84 L CB -0.474 41.248 42.059 -0.562 0.000 1.371 84 L HN 0.139 nan 8.230 nan 0.000 0.574 85 E N 1.388 121.485 120.200 -0.170 0.000 2.413 85 E HA 0.135 4.484 4.350 -0.001 0.000 0.263 85 E C -0.842 175.602 176.600 -0.260 0.000 1.015 85 E CA -0.451 55.810 56.400 -0.231 0.000 0.916 85 E CB 0.599 30.252 29.700 -0.079 0.000 0.947 85 E HN 0.259 nan 8.360 nan 0.000 0.440 86 F N 1.877 121.823 119.950 -0.006 0.000 2.484 86 F HA 0.161 4.687 4.527 -0.001 0.000 0.360 86 F C 1.237 176.957 175.800 -0.134 0.000 1.101 86 F CA -0.080 57.895 58.000 -0.043 0.000 1.251 86 F CB 0.757 39.740 39.000 -0.027 0.000 1.132 86 F HN 0.591 nan 8.300 nan 0.000 0.570 87 A N 1.662 124.477 122.820 -0.008 0.000 2.119 87 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 87 A C 1.504 178.983 177.584 -0.177 0.000 1.153 87 A CA 1.375 53.291 52.037 -0.203 0.000 0.692 87 A CB -0.663 18.103 19.000 -0.390 0.000 0.799 87 A HN 0.752 nan 8.150 nan 0.000 0.458 88 D N -3.604 116.730 120.400 -0.110 0.000 2.431 88 D HA 0.104 4.743 4.640 -0.001 0.000 0.213 88 D C -0.472 175.899 176.300 0.118 0.000 1.130 88 D CA -0.201 53.763 54.000 -0.060 0.000 0.834 88 D CB -0.107 40.623 40.800 -0.117 0.000 0.985 88 D HN 0.278 nan 8.370 nan 0.000 0.504 89 Y N 1.638 121.942 120.300 0.006 0.000 2.389 89 Y HA 0.216 4.766 4.550 -0.001 0.000 0.333 89 Y C -0.512 175.458 175.900 0.116 0.000 1.168 89 Y CA -0.933 57.188 58.100 0.034 0.000 1.383 89 Y CB 0.315 38.748 38.460 -0.044 0.000 1.146 89 Y HN -0.064 nan 8.280 nan 0.000 0.503 90 T N -0.671 113.801 114.554 -0.137 0.000 2.828 90 T HA 0.191 4.541 4.350 -0.001 0.000 0.290 90 T C 0.947 175.562 174.700 -0.142 0.000 1.019 90 T CA -0.185 61.854 62.100 -0.103 0.000 1.031 90 T CB 0.681 69.527 68.868 -0.036 0.000 1.001 90 T HN 0.347 nan 8.240 nan 0.000 0.531 91 F N 0.440 120.383 119.950 -0.012 0.000 2.293 91 F HA 0.054 4.581 4.527 -0.001 0.000 0.300 91 F C 2.153 178.024 175.800 0.119 0.000 1.086 91 F CA 0.895 58.902 58.000 0.012 0.000 1.375 91 F CB -0.508 38.440 39.000 -0.087 0.000 1.045 91 F HN 0.554 nan 8.300 nan 0.000 0.516 92 D N -0.002 120.522 120.400 0.208 0.000 2.084 92 D HA -0.203 4.437 4.640 -0.001 0.000 0.194 92 D C 2.191 178.525 176.300 0.058 0.000 0.990 92 D CA 1.358 55.436 54.000 0.130 0.000 0.826 92 D CB -0.497 40.346 40.800 0.071 0.000 0.971 92 D HN 0.355 nan 8.370 nan 0.000 0.453 93 E N -0.472 119.699 120.200 -0.049 0.000 2.085 93 E HA -0.271 4.079 4.350 -0.001 0.000 0.194 93 E C 2.001 178.491 176.600 -0.183 0.000 0.994 93 E CA 1.170 57.486 56.400 -0.140 0.000 0.801 93 E CB -0.028 29.520 29.700 -0.253 0.000 0.743 93 E HN 0.355 nan 8.360 nan 0.000 0.453 94 H N -1.434 117.429 119.070 -0.345 0.000 2.363 94 H HA -0.050 4.506 4.556 -0.001 0.000 0.301 94 H C 1.251 176.402 175.328 -0.296 0.000 1.074 94 H CA 1.941 57.768 56.048 -0.367 0.000 1.354 94 H CB -0.017 29.520 29.762 -0.375 0.000 1.397 94 H HN 0.168 nan 8.280 nan 0.000 0.516 95 F N -0.978 118.995 119.950 0.039 0.000 2.656 95 F HA 0.263 4.789 4.527 -0.001 0.000 0.291 95 F C 2.167 177.960 175.800 -0.012 0.000 1.122 95 F CA 0.745 58.755 58.000 0.016 0.000 1.427 95 F CB 0.351 39.434 39.000 0.137 0.000 1.125 95 F HN 0.395 nan 8.300 nan 0.000 0.583 96 G N 1.094 109.983 108.800 0.148 0.000 2.189 96 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.267 96 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.267 96 G C 0.255 175.210 174.900 0.092 0.000 0.975 96 G CA 0.764 45.914 45.100 0.083 0.000 0.644 96 G HN 0.547 nan 8.290 nan 0.000 0.537 97 K N -1.481 118.997 120.400 0.131 0.000 2.579 97 K HA 0.683 5.002 4.320 -0.001 0.000 0.284 97 K C -3.489 173.149 176.600 0.063 0.000 0.990 97 K CA -2.089 54.244 56.287 0.077 0.000 0.880 97 K CB 1.267 33.801 32.500 0.056 0.000 1.488 97 K HN -0.032 nan 8.250 nan 0.000 0.425 98 P HA 0.272 nan 4.420 nan 0.000 0.275 98 P C -0.820 176.432 177.300 -0.080 0.000 1.228 98 P CA -0.400 62.686 63.100 -0.023 0.000 0.786 98 P CB 0.421 32.108 31.700 -0.023 0.000 0.927 99 I N -1.753 118.730 120.570 -0.146 0.000 3.174 99 I HA 0.841 5.011 4.170 -0.001 0.000 0.313 99 I C -0.491 175.524 176.117 -0.170 0.000 1.155 99 I CA -1.742 59.441 61.300 -0.195 0.000 0.977 99 I CB 1.925 39.739 38.000 -0.311 0.000 1.248 99 I HN 0.238 nan 8.210 nan 0.000 0.453 100 A N 1.955 124.702 122.820 -0.121 0.000 2.409 100 A HA 0.332 4.652 4.320 -0.001 0.000 0.246 100 A C 1.020 178.570 177.584 -0.057 0.000 1.099 100 A CA 0.184 52.200 52.037 -0.035 0.000 0.789 100 A CB 0.128 19.143 19.000 0.024 0.000 1.053 100 A HN 0.821 nan 8.150 nan 0.000 0.503 101 S N -1.221 114.487 115.700 0.014 0.000 2.522 101 S HA 0.077 4.547 4.470 -0.001 0.000 0.227 101 S C -0.597 173.809 174.600 -0.324 0.000 0.986 101 S CA 0.959 59.078 58.200 -0.136 0.000 0.929 101 S CB -0.302 62.916 63.200 0.029 0.000 0.769 101 S HN 0.536 nan 8.310 nan 0.000 0.529 102 Y N 1.221 121.539 120.300 0.028 0.000 2.705 102 Y HA 0.395 4.945 4.550 -0.001 0.000 0.355 102 Y C -2.882 172.968 175.900 -0.083 0.000 1.039 102 Y CA -2.843 55.295 58.100 0.063 0.000 1.233 102 Y CB 0.672 39.274 38.460 0.237 0.000 1.103 102 Y HN 0.040 nan 8.280 nan 0.000 0.624 103 P HA 0.228 nan 4.420 nan 0.000 0.277 103 P C -2.566 174.351 177.300 -0.639 0.000 1.240 103 P CA -1.608 61.014 63.100 -0.797 0.000 0.798 103 P CB 0.726 32.069 31.700 -0.594 0.000 0.979 104 P HA 0.145 nan 4.420 nan 0.000 0.273 104 P C 1.178 178.443 177.300 -0.060 0.000 1.250 104 P CA -0.297 62.454 63.100 -0.582 0.000 0.793 104 P CB 0.485 31.778 31.700 -0.679 0.000 1.011 105 R N 1.164 121.767 120.500 0.172 0.000 2.112 105 R HA -0.244 4.096 4.340 -0.001 0.000 0.242 105 R C 1.881 178.428 176.300 0.412 0.000 1.137 105 R CA 2.087 58.425 56.100 0.397 0.000 0.944 105 R CB -0.575 29.863 30.300 0.230 0.000 0.857 105 R HN 0.528 nan 8.270 nan 0.000 0.435 106 E N -0.392 119.977 120.200 0.282 0.000 2.160 106 E HA -0.157 4.193 4.350 -0.001 0.000 0.195 106 E C 1.889 178.713 176.600 0.373 0.000 0.991 106 E CA 1.415 58.052 56.400 0.395 0.000 0.810 106 E CB 0.177 30.053 29.700 0.293 0.000 0.742 106 E HN 0.236 nan 8.360 nan 0.000 0.466 107 V N 1.010 121.042 119.914 0.198 0.000 2.379 107 V HA -0.221 3.898 4.120 -0.001 0.000 0.245 107 V C 2.354 178.647 176.094 0.331 0.000 1.044 107 V CA 1.140 63.571 62.300 0.217 0.000 1.036 107 V CB -0.319 31.443 31.823 -0.103 0.000 0.664 107 V HN 0.330 nan 8.190 nan 0.000 0.453 108 L N -1.495 119.869 121.223 0.236 0.000 2.093 108 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 108 L C 2.366 179.345 176.870 0.181 0.000 1.085 108 L CA 1.793 56.745 54.840 0.186 0.000 0.755 108 L CB -0.487 41.549 42.059 -0.038 0.000 0.904 108 L HN 0.531 nan 8.230 nan 0.000 0.435 109 W N 1.750 123.098 121.300 0.080 0.000 2.317 109 W HA -0.295 4.365 4.660 -0.001 0.000 0.318 109 W C 2.182 178.731 176.519 0.050 0.000 1.227 109 W CA 1.989 59.391 57.345 0.095 0.000 1.269 109 W CB -0.604 29.008 29.460 0.254 0.000 1.155 109 W HN 0.237 nan 8.180 nan 0.000 0.484 110 D N -1.909 118.555 120.400 0.107 0.000 2.133 110 D HA -0.312 4.327 4.640 -0.001 0.000 0.195 110 D C 2.112 178.294 176.300 -0.196 0.000 0.997 110 D CA 1.901 55.870 54.000 -0.053 0.000 0.840 110 D CB -0.595 40.331 40.800 0.210 0.000 0.947 110 D HN 0.207 nan 8.370 nan 0.000 0.452 111 Y N 1.253 121.374 120.300 -0.298 0.000 2.181 111 Y HA -0.125 4.425 4.550 -0.001 0.000 0.288 111 Y C 1.933 177.559 175.900 -0.456 0.000 1.146 111 Y CA 1.729 59.436 58.100 -0.655 0.000 1.164 111 Y CB -0.501 37.856 38.460 -0.171 0.000 0.982 111 Y HN 0.189 nan 8.280 nan 0.000 0.515 112 I N -2.001 118.312 120.570 -0.428 0.000 2.500 112 I HA -0.109 4.061 4.170 -0.001 0.000 0.252 112 I C 2.084 177.827 176.117 -0.624 0.000 1.142 112 I CA 1.253 62.251 61.300 -0.503 0.000 1.451 112 I CB -0.563 37.173 38.000 -0.441 0.000 1.093 112 I HN -0.015 nan 8.210 nan 0.000 0.430 113 K N 1.844 121.872 120.400 -0.620 0.000 2.057 113 K HA -0.039 4.280 4.320 -0.001 0.000 0.207 113 K C 2.283 178.532 176.600 -0.585 0.000 1.049 113 K CA 1.497 57.329 56.287 -0.759 0.000 0.931 113 K CB -0.529 31.595 32.500 -0.627 0.000 0.714 113 K HN 0.554 nan 8.250 nan 0.000 0.440 114 G N 1.566 110.098 108.800 -0.447 0.000 2.469 114 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.219 114 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.219 114 G C 1.486 176.057 174.900 -0.548 0.000 1.150 114 G CA 1.014 45.973 45.100 -0.236 0.000 0.763 114 G HN 0.270 nan 8.290 nan 0.000 0.561 115 R N 0.157 120.065 120.500 -0.987 0.000 2.081 115 R HA -0.053 4.287 4.340 -0.001 0.000 0.235 115 R C 2.684 178.535 176.300 -0.749 0.000 1.131 115 R CA 1.844 57.135 56.100 -1.348 0.000 0.960 115 R CB -0.257 29.219 30.300 -1.372 0.000 0.856 115 R HN 0.403 nan 8.270 nan 0.000 0.436 116 V N -2.377 117.150 119.914 -0.646 0.000 3.235 116 V HA 0.051 4.171 4.120 -0.001 0.000 0.259 116 V C 1.468 177.459 176.094 -0.171 0.000 1.133 116 V CA 1.035 63.072 62.300 -0.439 0.000 1.128 116 V CB -0.102 31.332 31.823 -0.648 0.000 0.757 116 V HN 0.226 nan 8.190 nan 0.000 0.469 117 E N 1.074 121.164 120.200 -0.184 0.000 2.072 117 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 117 E C 2.195 178.779 176.600 -0.028 0.000 0.985 117 E CA 1.346 57.760 56.400 0.023 0.000 0.801 117 E CB -0.153 29.560 29.700 0.021 0.000 0.750 117 E HN 0.649 nan 8.360 nan 0.000 0.452 118 K N 0.702 121.030 120.400 -0.119 0.000 2.097 118 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 118 K C 1.988 178.543 176.600 -0.074 0.000 1.050 118 K CA 1.149 57.384 56.287 -0.088 0.000 0.938 118 K CB -0.046 32.380 32.500 -0.122 0.000 0.718 118 K HN 0.078 nan 8.250 nan 0.000 0.442 119 A N 0.424 123.178 122.820 -0.110 0.000 2.119 119 A HA 0.098 4.417 4.320 -0.001 0.000 0.217 119 A C 1.399 178.982 177.584 -0.001 0.000 1.153 119 A CA 1.107 53.108 52.037 -0.061 0.000 0.692 119 A CB -0.598 18.346 19.000 -0.092 0.000 0.799 119 A HN 0.574 nan 8.150 nan 0.000 0.458 120 G N -0.917 107.894 108.800 0.017 0.000 2.198 120 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.260 120 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.260 120 G C 0.797 175.713 174.900 0.026 0.000 1.025 120 G CA 0.953 46.067 45.100 0.024 0.000 0.769 120 G HN 1.550 nan 8.290 nan 0.000 0.507 121 V N -2.357 117.633 119.914 0.126 0.000 3.649 121 V HA 0.338 4.457 4.120 -0.001 0.000 0.275 121 V C 2.230 178.439 176.094 0.193 0.000 1.281 121 V CA 1.492 63.919 62.300 0.212 0.000 1.143 121 V CB -0.127 31.876 31.823 0.300 0.000 0.892 121 V HN 0.437 nan 8.190 nan 0.000 0.441 122 R N 2.441 123.033 120.500 0.153 0.000 2.120 122 R HA -0.169 4.171 4.340 -0.001 0.000 0.234 122 R C 2.308 178.544 176.300 -0.106 0.000 1.123 122 R CA 1.972 58.052 56.100 -0.033 0.000 0.975 122 R CB -0.199 29.937 30.300 -0.273 0.000 0.866 122 R HN 0.790 nan 8.270 nan 0.000 0.446 123 K N -0.907 119.371 120.400 -0.204 0.000 2.360 123 K HA -0.176 4.144 4.320 -0.001 0.000 0.201 123 K C 0.835 177.229 176.600 -0.344 0.000 1.046 123 K CA 1.383 57.492 56.287 -0.295 0.000 0.940 123 K CB -0.243 32.021 32.500 -0.394 0.000 0.748 123 K HN 0.267 nan 8.250 nan 0.000 0.465 124 Y N 1.510 121.757 120.300 -0.088 0.000 2.583 124 Y HA 0.226 4.775 4.550 -0.001 0.000 0.293 124 Y C 0.810 176.579 175.900 -0.219 0.000 1.157 124 Y CA -0.166 57.850 58.100 -0.141 0.000 1.315 124 Y CB 0.010 38.389 38.460 -0.136 0.000 1.021 124 Y HN -0.035 nan 8.280 nan 0.000 0.536 125 I N 0.948 121.443 120.570 -0.126 0.000 2.359 125 I HA 0.306 4.476 4.170 -0.001 0.000 0.294 125 I C -0.101 175.811 176.117 -0.342 0.000 0.987 125 I CA -0.755 60.335 61.300 -0.349 0.000 1.225 125 I CB 1.463 39.086 38.000 -0.628 0.000 1.366 125 I HN -0.158 nan 8.210 nan 0.000 0.466 126 R N 5.727 126.012 120.500 -0.357 0.000 2.247 126 R HA 0.428 4.768 4.340 -0.001 0.000 0.329 126 R C -1.050 175.171 176.300 -0.133 0.000 1.014 126 R CA -0.506 55.513 56.100 -0.137 0.000 0.907 126 R CB 0.761 31.052 30.300 -0.015 0.000 1.146 126 R HN 0.357 nan 8.270 nan 0.000 0.499 127 F N 1.336 121.294 119.950 0.013 0.000 2.378 127 F HA 0.106 4.633 4.527 -0.001 0.000 0.319 127 F C 1.753 177.592 175.800 0.065 0.000 1.155 127 F CA -0.090 57.924 58.000 0.022 0.000 1.157 127 F CB 0.497 39.480 39.000 -0.028 0.000 1.252 127 F HN 0.596 nan 8.300 nan 0.000 0.550 128 N N 0.325 119.207 118.700 0.304 0.000 2.725 128 N HA -0.206 4.534 4.740 -0.001 0.000 0.249 128 N C -1.002 174.637 175.510 0.215 0.000 1.103 128 N CA 0.584 53.777 53.050 0.238 0.000 0.707 128 N CB -0.561 38.053 38.487 0.211 0.000 1.043 128 N HN 0.552 nan 8.380 nan 0.000 0.553 129 T N 0.398 115.048 114.554 0.161 0.000 2.809 129 T HA 0.598 4.948 4.350 -0.001 0.000 0.284 129 T C -0.286 174.423 174.700 0.015 0.000 0.992 129 T CA -0.169 61.977 62.100 0.075 0.000 0.957 129 T CB 1.661 70.624 68.868 0.159 0.000 0.942 129 T HN 0.336 nan 8.240 nan 0.000 0.439 130 A N 3.393 126.174 122.820 -0.065 0.000 2.276 130 A HA 0.682 5.001 4.320 -0.001 0.000 0.316 130 A C 0.195 177.647 177.584 -0.220 0.000 1.229 130 A CA -0.581 51.417 52.037 -0.065 0.000 0.851 130 A CB 0.443 19.488 19.000 0.075 0.000 1.165 130 A HN 0.706 nan 8.150 nan 0.000 0.513 131 V N 4.466 124.201 119.914 -0.300 0.000 2.529 131 V HA 0.069 4.188 4.120 -0.001 0.000 0.292 131 V C 1.248 177.218 176.094 -0.207 0.000 1.028 131 V CA 0.263 62.299 62.300 -0.439 0.000 1.074 131 V CB 0.414 31.808 31.823 -0.716 0.000 0.958 131 V HN 1.026 nan 8.190 nan 0.000 0.481 132 R N 1.725 122.145 120.500 -0.133 0.000 2.164 132 R HA 0.215 4.555 4.340 -0.001 0.000 0.198 132 R C 0.077 176.500 176.300 0.204 0.000 1.028 132 R CA 0.331 56.454 56.100 0.038 0.000 1.083 132 R CB 0.320 30.614 30.300 -0.011 0.000 1.026 132 R HN 0.768 nan 8.270 nan 0.000 0.514 133 H N -0.506 118.579 119.070 0.025 0.000 3.029 133 H HA 0.405 4.961 4.556 -0.001 0.000 0.358 133 H C -1.639 173.741 175.328 0.086 0.000 1.129 133 H CA -0.771 55.333 56.048 0.093 0.000 1.230 133 H CB 1.572 31.363 29.762 0.047 0.000 1.827 133 H HN -0.257 nan 8.280 nan 0.000 0.530 134 V N 4.375 124.343 119.914 0.090 0.000 2.540 134 V HA 0.473 4.593 4.120 -0.001 0.000 0.302 134 V C -0.114 175.910 176.094 -0.118 0.000 1.035 134 V CA -0.711 61.611 62.300 0.036 0.000 0.873 134 V CB 1.791 33.735 31.823 0.203 0.000 0.992 134 V HN 0.748 nan 8.190 nan 0.000 0.428 135 E N 2.329 122.509 120.200 -0.033 0.000 2.317 135 E HA 0.528 4.878 4.350 -0.001 0.000 0.270 135 E C -1.822 174.886 176.600 0.179 0.000 0.885 135 E CA -0.728 55.657 56.400 -0.026 0.000 0.760 135 E CB 3.003 32.595 29.700 -0.180 0.000 1.227 135 E HN 0.541 nan 8.360 nan 0.000 0.434 136 F N 2.930 122.838 119.950 -0.070 0.000 2.415 136 F HA 0.355 4.881 4.527 -0.000 0.000 0.348 136 F C -0.587 175.093 175.800 -0.201 0.000 1.119 136 F CA -0.875 56.958 58.000 -0.278 0.000 1.069 136 F CB 0.805 39.590 39.000 -0.359 0.000 1.124 136 F HN 0.275 nan 8.300 nan 0.000 0.472 137 N N 6.596 124.810 118.700 -0.809 0.000 2.426 137 N HA 0.079 4.818 4.740 -0.001 0.000 0.257 137 N C 0.618 175.598 175.510 -0.884 0.000 1.002 137 N CA -0.381 52.301 53.050 -0.614 0.000 0.942 137 N CB 1.560 39.824 38.487 -0.370 0.000 1.112 137 N HN 0.650 nan 8.380 nan 0.000 0.499 138 E N 1.723 121.596 120.200 -0.545 0.000 2.085 138 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 138 E C 0.983 177.420 176.600 -0.272 0.000 0.994 138 E CA 1.478 57.663 56.400 -0.357 0.000 0.801 138 E CB 0.068 29.695 29.700 -0.123 0.000 0.743 138 E HN 0.671 nan 8.360 nan 0.000 0.453 139 D N 0.277 120.543 120.400 -0.223 0.000 2.117 139 D HA -0.119 4.521 4.640 -0.001 0.000 0.198 139 D C 1.849 178.045 176.300 -0.174 0.000 0.982 139 D CA 1.779 55.684 54.000 -0.158 0.000 0.828 139 D CB -0.663 40.065 40.800 -0.120 0.000 0.967 139 D HN 0.138 nan 8.370 nan 0.000 0.464 140 S N -1.423 114.138 115.700 -0.232 0.000 2.501 140 S HA -0.020 4.449 4.470 -0.001 0.000 0.220 140 S C 0.643 175.104 174.600 -0.232 0.000 0.997 140 S CA -0.094 57.987 58.200 -0.199 0.000 0.919 140 S CB -0.139 62.956 63.200 -0.176 0.000 0.778 140 S HN 0.141 nan 8.310 nan 0.000 0.523 141 Q N 1.462 121.028 119.800 -0.390 0.000 2.478 141 Q HA -0.134 4.206 4.340 -0.001 0.000 0.286 141 Q C -0.097 175.740 176.000 -0.273 0.000 1.299 141 Q CA 1.351 56.934 55.803 -0.366 0.000 0.826 141 Q CB -2.797 25.898 28.738 -0.071 0.000 1.199 141 Q HN 0.935 nan 8.270 nan 0.000 0.451 142 T N -3.659 110.623 114.554 -0.453 0.000 2.887 142 T HA 0.827 5.177 4.350 -0.001 0.000 0.292 142 T C -0.297 174.246 174.700 -0.260 0.000 1.087 142 T CA -0.815 61.174 62.100 -0.185 0.000 1.009 142 T CB 1.565 70.377 68.868 -0.094 0.000 1.203 142 T HN 0.082 nan 8.240 nan 0.000 0.518 143 F N 0.501 120.557 119.950 0.177 0.000 2.450 143 F HA 0.568 5.095 4.527 -0.000 0.000 0.332 143 F C 0.700 176.597 175.800 0.162 0.000 1.093 143 F CA -0.726 57.409 58.000 0.224 0.000 1.003 143 F CB 2.249 41.426 39.000 0.294 0.000 1.151 143 F HN 0.540 nan 8.300 nan 0.000 0.474 144 T N 3.013 117.725 114.554 0.263 0.000 2.756 144 T HA 0.468 4.818 4.350 -0.001 0.000 0.290 144 T C -0.499 174.299 174.700 0.164 0.000 0.985 144 T CA -0.537 61.671 62.100 0.180 0.000 0.955 144 T CB 0.962 69.864 68.868 0.058 0.000 0.930 144 T HN 0.223 nan 8.240 nan 0.000 0.451 145 V N 4.460 124.506 119.914 0.221 0.000 2.370 145 V HA 0.425 4.545 4.120 -0.001 0.000 0.279 145 V C 0.381 176.446 176.094 -0.049 0.000 1.029 145 V CA -0.581 61.754 62.300 0.058 0.000 0.870 145 V CB 1.552 33.397 31.823 0.036 0.000 0.984 145 V HN 0.936 nan 8.190 nan 0.000 0.451 146 T N 5.061 119.538 114.554 -0.127 0.000 2.794 146 T HA 0.681 5.031 4.350 -0.001 0.000 0.280 146 T C -0.286 174.202 174.700 -0.352 0.000 0.987 146 T CA -0.447 61.545 62.100 -0.180 0.000 0.993 146 T CB 1.565 70.410 68.868 -0.038 0.000 0.939 146 T HN 0.696 nan 8.240 nan 0.000 0.449 147 V N 1.326 120.910 119.914 -0.551 0.000 3.040 147 V HA 0.710 4.830 4.120 -0.001 0.000 0.312 147 V C -0.963 174.825 176.094 -0.510 0.000 1.115 147 V CA -1.285 60.645 62.300 -0.616 0.000 0.998 147 V CB 2.075 33.341 31.823 -0.928 0.000 1.042 147 V HN 0.838 nan 8.190 nan 0.000 0.433 148 Q N 1.458 121.022 119.800 -0.393 0.000 2.325 148 Q HA 0.380 4.720 4.340 -0.001 0.000 0.262 148 Q C -1.229 174.526 176.000 -0.409 0.000 0.968 148 Q CA -0.470 55.106 55.803 -0.378 0.000 0.877 148 Q CB 1.550 30.047 28.738 -0.402 0.000 1.253 148 Q HN 0.944 nan 8.270 nan 0.000 0.448 149 D N 2.215 122.482 120.400 -0.222 0.000 2.339 149 D HA 0.060 4.700 4.640 -0.001 0.000 0.241 149 D C 0.251 176.492 176.300 -0.099 0.000 1.183 149 D CA 0.020 53.982 54.000 -0.063 0.000 0.859 149 D CB 0.725 41.631 40.800 0.177 0.000 1.067 149 D HN 0.656 nan 8.370 nan 0.000 0.484 150 H N 2.292 121.406 119.070 0.073 0.000 2.544 150 H HA 0.016 4.571 4.556 -0.001 0.000 0.269 150 H C 1.326 176.691 175.328 0.062 0.000 0.970 150 H CA 0.653 56.736 56.048 0.059 0.000 1.219 150 H CB 0.406 30.198 29.762 0.050 0.000 1.421 150 H HN 0.410 nan 8.280 nan 0.000 0.555 151 T N 0.089 114.749 114.554 0.176 0.000 2.737 151 T HA -0.112 4.238 4.350 -0.001 0.000 0.265 151 T C 2.041 176.799 174.700 0.096 0.000 1.038 151 T CA 2.081 64.254 62.100 0.122 0.000 1.144 151 T CB -0.198 68.733 68.868 0.106 0.000 0.866 151 T HN 0.544 nan 8.240 nan 0.000 0.434 152 T N -1.432 113.176 114.554 0.090 0.000 3.060 152 T HA 0.187 4.537 4.350 -0.001 0.000 0.249 152 T C 0.526 175.268 174.700 0.069 0.000 1.079 152 T CA 0.422 62.564 62.100 0.071 0.000 1.013 152 T CB -0.100 68.806 68.868 0.063 0.000 0.975 152 T HN 0.209 nan 8.240 nan 0.000 0.518 153 D N 1.969 122.415 120.400 0.076 0.000 2.746 153 D HA -0.134 4.505 4.640 -0.001 0.000 0.236 153 D C -0.153 176.174 176.300 0.045 0.000 1.129 153 D CA 1.249 55.289 54.000 0.066 0.000 0.691 153 D CB -1.440 39.407 40.800 0.079 0.000 1.077 153 D HN 0.792 nan 8.370 nan 0.000 0.432 154 T N -2.010 112.574 114.554 0.050 0.000 2.908 154 T HA 0.761 5.111 4.350 -0.001 0.000 0.290 154 T C 0.496 175.235 174.700 0.064 0.000 1.034 154 T CA -1.009 61.136 62.100 0.074 0.000 1.010 154 T CB 2.005 70.943 68.868 0.118 0.000 1.068 154 T HN 0.153 nan 8.240 nan 0.000 0.481 155 I N 2.869 123.472 120.570 0.055 0.000 2.406 155 I HA 0.552 4.721 4.170 -0.001 0.000 0.290 155 I C -0.978 175.184 176.117 0.076 0.000 0.999 155 I CA -1.146 60.142 61.300 -0.021 0.000 1.124 155 I CB 1.416 39.393 38.000 -0.038 0.000 1.289 155 I HN 0.871 nan 8.210 nan 0.000 0.441 156 Y N 3.472 123.756 120.300 -0.027 0.000 2.644 156 Y HA 0.818 5.368 4.550 -0.001 0.000 0.338 156 Y C -0.827 175.071 175.900 -0.004 0.000 1.119 156 Y CA -1.081 57.015 58.100 -0.007 0.000 1.060 156 Y CB 1.213 39.678 38.460 0.008 0.000 1.294 156 Y HN 0.489 nan 8.280 nan 0.000 0.472 157 S N 0.502 116.335 115.700 0.221 0.000 2.632 157 S HA 1.011 5.481 4.470 -0.001 0.000 0.289 157 S C -0.969 173.773 174.600 0.236 0.000 1.115 157 S CA -0.494 57.786 58.200 0.133 0.000 0.889 157 S CB 1.863 65.103 63.200 0.066 0.000 1.116 157 S HN 1.473 nan 8.310 nan 0.000 0.486 158 A N 0.133 123.080 122.820 0.211 0.000 2.594 158 A HA 0.930 5.249 4.320 -0.001 0.000 0.291 158 A C -0.941 176.653 177.584 0.017 0.000 1.105 158 A CA -0.667 51.434 52.037 0.105 0.000 0.694 158 A CB 1.121 20.220 19.000 0.165 0.000 1.291 158 A HN 1.585 nan 8.150 nan 0.000 0.410 159 A N 0.377 123.063 122.820 -0.223 0.000 2.317 159 A HA 0.860 5.179 4.320 -0.001 0.000 0.327 159 A C -1.113 176.222 177.584 -0.415 0.000 1.178 159 A CA -0.233 51.718 52.037 -0.143 0.000 0.817 159 A CB 0.124 19.066 19.000 -0.097 0.000 1.189 159 A HN 0.810 nan 8.150 nan 0.000 0.489 160 F N 0.091 120.129 119.950 0.146 0.000 2.599 160 F HA 0.363 4.890 4.527 -0.001 0.000 0.311 160 F C 0.754 176.682 175.800 0.213 0.000 1.076 160 F CA -0.626 57.466 58.000 0.154 0.000 0.937 160 F CB 2.269 41.357 39.000 0.145 0.000 1.282 160 F HN 0.653 nan 8.300 nan 0.000 0.460 161 D N 0.319 120.912 120.400 0.321 0.000 2.240 161 D HA -0.015 4.625 4.640 -0.001 0.000 0.206 161 D C -0.575 175.693 176.300 -0.052 0.000 0.963 161 D CA 1.477 55.534 54.000 0.095 0.000 0.863 161 D CB 0.406 41.197 40.800 -0.016 0.000 0.973 161 D HN 0.277 nan 8.370 nan 0.000 0.501 162 Y N -0.586 119.924 120.300 0.350 0.000 2.553 162 Y HA 0.407 4.957 4.550 -0.001 0.000 0.347 162 Y C -0.368 175.432 175.900 -0.166 0.000 1.019 162 Y CA -0.987 57.232 58.100 0.198 0.000 1.032 162 Y CB 2.244 40.830 38.460 0.210 0.000 1.284 162 Y HN -0.426 nan 8.280 nan 0.000 0.466 163 V N 2.930 122.635 119.914 -0.349 0.000 2.577 163 V HA 0.519 4.638 4.120 -0.001 0.000 0.303 163 V C -1.047 174.638 176.094 -0.682 0.000 1.042 163 V CA -0.913 60.988 62.300 -0.665 0.000 0.872 163 V CB 1.843 33.032 31.823 -1.057 0.000 0.998 163 V HN 0.521 nan 8.190 nan 0.000 0.423 164 V N 3.607 123.229 119.914 -0.485 0.000 2.347 164 V HA 0.309 4.428 4.120 -0.001 0.000 0.280 164 V C 0.083 175.906 176.094 -0.451 0.000 1.021 164 V CA -0.506 61.551 62.300 -0.405 0.000 0.847 164 V CB 1.517 33.201 31.823 -0.232 0.000 0.990 164 V HN 1.014 nan 8.190 nan 0.000 0.444 165 C N 6.322 125.293 119.300 -0.548 0.000 2.303 165 C HA 0.513 4.973 4.460 -0.001 0.000 0.341 165 C C 0.796 175.746 174.990 -0.068 0.000 1.244 165 C CA -0.253 58.565 59.018 -0.333 0.000 1.765 165 C CB -1.188 26.258 27.740 -0.489 0.000 2.379 165 C HN 0.996 nan 8.230 nan 0.000 0.530 166 C N 4.827 124.120 119.300 -0.011 0.000 2.955 166 C HA 0.228 4.687 4.460 -0.001 0.000 0.229 166 C C 1.651 176.688 174.990 0.078 0.000 1.842 166 C CA -0.216 58.819 59.018 0.027 0.000 1.539 166 C CB -1.639 26.079 27.740 -0.036 0.000 2.869 166 C HN 0.979 nan 8.230 nan 0.000 0.503 167 T N -2.133 112.545 114.554 0.207 0.000 3.086 167 T HA 0.465 4.814 4.350 -0.001 0.000 0.250 167 T C 0.989 175.844 174.700 0.259 0.000 1.074 167 T CA 0.763 63.002 62.100 0.232 0.000 0.988 167 T CB 0.216 69.310 68.868 0.377 0.000 0.988 167 T HN 1.201 nan 8.240 nan 0.000 0.530 168 G N 2.189 111.116 108.800 0.212 0.000 2.814 168 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.677 168 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.677 168 G C -0.179 174.706 174.900 -0.024 0.000 1.429 168 G CA -0.029 45.127 45.100 0.092 0.000 0.868 168 G HN 1.144 nan 8.290 nan 0.000 0.553 169 H N -2.680 116.121 119.070 -0.448 0.000 2.865 169 H HA 0.585 5.141 4.556 -0.001 0.000 0.247 169 H C 0.267 175.136 175.328 -0.765 0.000 1.181 169 H CA -0.384 55.223 56.048 -0.734 0.000 0.975 169 H CB 0.164 29.188 29.762 -1.230 0.000 1.899 169 H HN 0.381 nan 8.280 nan 0.000 0.651 170 F N 0.817 120.469 119.950 -0.497 0.000 2.908 170 F HA 0.436 4.963 4.527 -0.001 0.000 0.328 170 F C 0.722 175.854 175.800 -1.112 0.000 1.211 170 F CA -0.413 57.065 58.000 -0.870 0.000 1.291 170 F CB 1.029 39.583 39.000 -0.743 0.000 0.962 170 F HN 0.212 nan 8.300 nan 0.000 0.505 171 S N -1.866 113.561 115.700 -0.456 0.000 2.593 171 S HA 0.084 4.554 4.470 -0.001 0.000 0.235 171 S C 0.708 175.161 174.600 -0.245 0.000 1.059 171 S CA 0.034 58.027 58.200 -0.346 0.000 0.953 171 S CB 0.546 63.481 63.200 -0.441 0.000 0.897 171 S HN 0.118 nan 8.310 nan 0.000 0.507 172 T N 4.998 119.512 114.554 -0.067 0.000 2.753 172 T HA 0.407 4.757 4.350 -0.001 0.000 0.297 172 T C -2.881 171.818 174.700 -0.003 0.000 0.981 172 T CA -1.533 60.498 62.100 -0.115 0.000 0.956 172 T CB 1.244 70.028 68.868 -0.140 0.000 0.936 172 T HN -0.020 nan 8.240 nan 0.000 0.463 173 P HA 0.066 nan 4.420 nan 0.000 0.268 173 P C -1.039 176.078 177.300 -0.305 0.000 1.205 173 P CA -0.451 62.298 63.100 -0.585 0.000 0.771 173 P CB 0.265 31.386 31.700 -0.966 0.000 0.858 174 Y N 3.878 123.980 120.300 -0.330 0.000 2.404 174 Y HA 0.414 4.964 4.550 -0.001 0.000 0.344 174 Y C -0.933 174.931 175.900 -0.059 0.000 0.970 174 Y CA -0.780 57.248 58.100 -0.120 0.000 1.180 174 Y CB 0.489 38.946 38.460 -0.005 0.000 1.138 174 Y HN 0.034 nan 8.280 nan 0.000 0.510 175 V N 9.478 129.078 119.914 -0.523 0.000 2.289 175 V HA 0.343 4.462 4.120 -0.001 0.000 0.272 175 V C -2.086 173.764 176.094 -0.407 0.000 1.026 175 V CA -1.477 60.621 62.300 -0.337 0.000 0.807 175 V CB 0.548 32.285 31.823 -0.145 0.000 1.044 175 V HN 0.726 nan 8.190 nan 0.000 0.443 176 P HA 0.377 nan 4.420 nan 0.000 0.277 176 P C -0.527 176.702 177.300 -0.119 0.000 1.240 176 P CA -0.362 62.522 63.100 -0.360 0.000 0.798 176 P CB 1.644 33.120 31.700 -0.373 0.000 0.979 177 E N 0.925 120.998 120.200 -0.212 0.000 2.231 177 E HA 0.433 4.783 4.350 -0.001 0.000 0.277 177 E C -1.152 175.122 176.600 -0.543 0.000 0.999 177 E CA -0.526 55.776 56.400 -0.163 0.000 0.827 177 E CB 0.554 30.182 29.700 -0.121 0.000 1.101 177 E HN 0.276 nan 8.360 nan 0.000 0.393 178 F N 1.201 120.618 119.950 -0.888 0.000 2.556 178 F HA 0.243 4.769 4.527 -0.001 0.000 0.327 178 F C 0.566 175.904 175.800 -0.770 0.000 1.059 178 F CA -0.924 56.561 58.000 -0.858 0.000 0.953 178 F CB 1.485 39.877 39.000 -1.013 0.000 1.227 178 F HN 0.378 nan 8.300 nan 0.000 0.478 179 E N 0.691 120.736 120.200 -0.259 0.000 2.415 179 E HA 0.268 4.618 4.350 -0.001 0.000 0.263 179 E C 0.875 177.395 176.600 -0.132 0.000 0.995 179 E CA 1.103 57.398 56.400 -0.175 0.000 0.915 179 E CB 0.508 30.138 29.700 -0.116 0.000 0.951 179 E HN 0.901 nan 8.360 nan 0.000 0.449 180 G N 4.527 113.300 108.800 -0.044 0.000 2.176 180 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.253 180 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.253 180 G C 0.576 175.607 174.900 0.219 0.000 0.979 180 G CA 0.209 45.349 45.100 0.066 0.000 0.641 180 G HN 0.573 nan 8.290 nan 0.000 0.530 181 F N 2.106 122.089 119.950 0.056 0.000 2.192 181 F HA -0.066 4.461 4.527 -0.001 0.000 0.301 181 F C 2.645 178.506 175.800 0.102 0.000 1.079 181 F CA 1.564 59.604 58.000 0.066 0.000 1.303 181 F CB -0.330 38.697 39.000 0.044 0.000 1.024 181 F HN 0.588 nan 8.300 nan 0.000 0.494 182 E N 1.493 121.848 120.200 0.260 0.000 2.472 182 E HA -0.201 4.149 4.350 -0.001 0.000 0.200 182 E C 1.176 177.862 176.600 0.143 0.000 1.046 182 E CA 1.117 57.616 56.400 0.165 0.000 0.871 182 E CB -0.514 29.250 29.700 0.107 0.000 0.806 182 E HN 0.578 nan 8.360 nan 0.000 0.533 183 K N -0.625 119.882 120.400 0.179 0.000 2.517 183 K HA 0.131 4.451 4.320 -0.001 0.000 0.210 183 K C 0.225 176.929 176.600 0.173 0.000 1.166 183 K CA -0.683 55.688 56.287 0.139 0.000 1.030 183 K CB -0.295 32.267 32.500 0.102 0.000 0.974 183 K HN -0.055 nan 8.250 nan 0.000 0.585 184 F N 2.436 122.435 119.950 0.081 0.000 2.602 184 F HA 0.226 4.752 4.527 -0.001 0.000 0.367 184 F C 1.275 177.088 175.800 0.021 0.000 1.126 184 F CA 0.908 58.941 58.000 0.055 0.000 1.321 184 F CB 1.254 40.291 39.000 0.062 0.000 1.094 184 F HN 0.153 nan 8.300 nan 0.000 0.594 185 G N 3.582 111.904 108.800 -0.797 0.000 3.044 185 G HA2 0.309 4.269 3.960 -0.001 0.000 0.223 185 G HA3 0.309 4.269 3.960 -0.001 0.000 0.223 185 G C 0.558 175.113 174.900 -0.575 0.000 1.123 185 G CA 0.332 45.132 45.100 -0.501 0.000 0.765 185 G HN 1.024 nan 8.290 nan 0.000 0.546 186 G N -0.368 107.752 108.800 -1.134 0.000 2.532 186 G HA2 0.482 4.442 3.960 -0.001 0.000 0.291 186 G HA3 0.482 4.442 3.960 -0.001 0.000 0.291 186 G C -0.415 174.509 174.900 0.041 0.000 1.349 186 G CA -0.899 43.956 45.100 -0.409 0.000 1.038 186 G HN 0.243 nan 8.290 nan 0.000 0.518 187 R N -0.654 119.959 120.500 0.189 0.000 2.357 187 R HA 0.409 4.749 4.340 -0.001 0.000 0.296 187 R C -0.405 175.989 176.300 0.156 0.000 1.052 187 R CA -0.323 55.878 56.100 0.168 0.000 0.988 187 R CB 0.427 30.835 30.300 0.181 0.000 1.025 187 R HN 0.362 nan 8.270 nan 0.000 0.469 188 I N 6.703 127.291 120.570 0.030 0.000 2.354 188 I HA 0.352 4.521 4.170 -0.001 0.000 0.292 188 I C -0.329 175.745 176.117 -0.070 0.000 0.989 188 I CA -0.898 60.310 61.300 -0.153 0.000 1.188 188 I CB 1.315 39.074 38.000 -0.402 0.000 1.342 188 I HN 0.514 nan 8.210 nan 0.000 0.457 189 L N 2.779 123.963 121.223 -0.065 0.000 2.491 189 L HA 0.648 4.987 4.340 -0.001 0.000 0.254 189 L C -0.846 176.043 176.870 0.031 0.000 1.048 189 L CA -0.885 53.972 54.840 0.029 0.000 0.855 189 L CB 2.175 44.301 42.059 0.111 0.000 1.466 189 L HN 0.501 nan 8.230 nan 0.000 0.409 190 H N 0.421 119.499 119.070 0.013 0.000 2.525 190 H HA 0.496 5.052 4.556 -0.001 0.000 0.340 190 H C 0.706 176.070 175.328 0.059 0.000 1.168 190 H CA 0.166 56.214 56.048 0.001 0.000 1.247 190 H CB 2.481 32.247 29.762 0.007 0.000 1.568 190 H HN 0.951 nan 8.280 nan 0.000 0.536 191 A N 2.557 125.128 122.820 -0.414 0.000 2.042 191 A HA -0.283 4.037 4.320 -0.001 0.000 0.222 191 A C 1.975 179.743 177.584 0.307 0.000 1.167 191 A CA 2.149 54.116 52.037 -0.117 0.000 0.649 191 A CB -1.051 17.798 19.000 -0.251 0.000 0.809 191 A HN 0.918 nan 8.150 nan 0.000 0.457 192 H N 0.020 119.381 119.070 0.485 0.000 2.456 192 H HA -0.066 4.489 4.556 -0.001 0.000 0.296 192 H C 0.536 176.035 175.328 0.285 0.000 1.079 192 H CA 1.732 58.057 56.048 0.462 0.000 1.322 192 H CB 0.083 30.130 29.762 0.475 0.000 1.388 192 H HN 0.446 nan 8.280 nan 0.000 0.538 193 D N -0.536 120.022 120.400 0.262 0.000 2.363 193 D HA -0.027 4.613 4.640 -0.001 0.000 0.214 193 D C -0.369 176.049 176.300 0.197 0.000 1.093 193 D CA -0.147 53.939 54.000 0.143 0.000 0.837 193 D CB -0.300 40.600 40.800 0.167 0.000 0.948 193 D HN 0.245 nan 8.370 nan 0.000 0.507 194 F N 2.346 122.352 119.950 0.092 0.000 2.467 194 F HA 0.149 4.676 4.527 -0.001 0.000 0.362 194 F C 1.114 177.005 175.800 0.151 0.000 1.090 194 F CA -0.048 58.014 58.000 0.103 0.000 1.202 194 F CB 0.710 39.705 39.000 -0.009 0.000 1.113 194 F HN -0.333 nan 8.300 nan 0.000 0.541 195 R N 2.246 122.500 120.500 -0.411 0.000 2.081 195 R HA 0.150 4.489 4.340 -0.001 0.000 0.158 195 R C -0.536 175.496 176.300 -0.446 0.000 1.886 195 R CA 0.042 55.995 56.100 -0.245 0.000 1.479 195 R CB -0.648 29.608 30.300 -0.072 0.000 1.254 195 R HN 0.504 nan 8.270 nan 0.000 0.475 196 D N 1.178 121.326 120.400 -0.421 0.000 2.317 196 D HA 0.288 4.928 4.640 -0.001 0.000 0.234 196 D C 0.618 176.705 176.300 -0.355 0.000 1.112 196 D CA -0.036 53.738 54.000 -0.377 0.000 0.840 196 D CB 1.864 42.536 40.800 -0.213 0.000 1.078 196 D HN 0.260 nan 8.370 nan 0.000 0.486 197 A N 4.336 127.057 122.820 -0.164 0.000 2.032 197 A HA -0.154 4.166 4.320 -0.001 0.000 0.221 197 A C 2.136 179.804 177.584 0.141 0.000 1.165 197 A CA 0.959 53.107 52.037 0.185 0.000 0.645 197 A CB -0.332 18.863 19.000 0.324 0.000 0.807 197 A HN 0.730 nan 8.150 nan 0.000 0.453 198 L N -0.660 120.584 121.223 0.036 0.000 2.551 198 L HA -0.094 4.246 4.340 -0.001 0.000 0.228 198 L C 2.319 179.133 176.870 -0.093 0.000 1.153 198 L CA 0.971 55.830 54.840 0.032 0.000 0.851 198 L CB -0.317 41.770 42.059 0.047 0.000 0.959 198 L HN 0.580 nan 8.230 nan 0.000 0.451 199 E N 0.534 120.563 120.200 -0.284 0.000 2.274 199 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 199 E C 0.853 177.095 176.600 -0.597 0.000 0.996 199 E CA 0.875 56.960 56.400 -0.525 0.000 0.840 199 E CB 0.229 29.439 29.700 -0.817 0.000 0.772 199 E HN 0.466 nan 8.360 nan 0.000 0.491 200 F N 0.869 120.855 119.950 0.061 0.000 2.708 200 F HA 0.300 4.827 4.527 -0.001 0.000 0.300 200 F C 0.516 176.346 175.800 0.049 0.000 1.118 200 F CA -0.377 57.660 58.000 0.060 0.000 1.307 200 F CB 0.273 39.323 39.000 0.085 0.000 0.986 200 F HN -0.289 nan 8.300 nan 0.000 0.522 201 K N 1.602 122.078 120.400 0.126 0.000 2.416 201 K HA -0.011 4.309 4.320 -0.001 0.000 0.283 201 K C 0.061 176.705 176.600 0.074 0.000 1.037 201 K CA 0.577 56.921 56.287 0.095 0.000 0.995 201 K CB 0.229 32.762 32.500 0.055 0.000 0.938 201 K HN 0.231 nan 8.250 nan 0.000 0.475 202 D N 1.703 122.143 120.400 0.067 0.000 3.090 202 D HA -0.160 4.480 4.640 -0.001 0.000 0.215 202 D C -0.784 175.550 176.300 0.057 0.000 1.140 202 D CA 1.236 55.265 54.000 0.049 0.000 0.937 202 D CB -0.629 40.190 40.800 0.031 0.000 1.108 202 D HN 0.534 nan 8.370 nan 0.000 0.420 203 K N -0.526 119.924 120.400 0.083 0.000 2.340 203 K HA 0.570 4.889 4.320 -0.001 0.000 0.244 203 K C -0.278 176.355 176.600 0.056 0.000 0.973 203 K CA -0.530 55.810 56.287 0.089 0.000 0.828 203 K CB 1.616 34.211 32.500 0.159 0.000 1.226 203 K HN -0.203 nan 8.250 nan 0.000 0.437 204 T N 1.224 115.800 114.554 0.036 0.000 2.744 204 T HA 0.347 4.697 4.350 -0.001 0.000 0.291 204 T C -0.638 174.035 174.700 -0.044 0.000 0.957 204 T CA -0.657 61.437 62.100 -0.011 0.000 1.002 204 T CB 0.788 69.655 68.868 -0.002 0.000 0.919 204 T HN 0.114 nan 8.240 nan 0.000 0.468 205 V N 4.590 124.421 119.914 -0.138 0.000 2.448 205 V HA 0.465 4.584 4.120 -0.001 0.000 0.295 205 V C -0.472 175.455 176.094 -0.279 0.000 1.025 205 V CA -0.966 61.184 62.300 -0.249 0.000 0.859 205 V CB 1.723 33.314 31.823 -0.387 0.000 0.988 205 V HN 0.699 nan 8.190 nan 0.000 0.431 206 L N 6.893 127.963 121.223 -0.255 0.000 2.282 206 L HA 0.641 4.981 4.340 -0.001 0.000 0.288 206 L C -0.806 175.879 176.870 -0.309 0.000 1.033 206 L CA 0.128 54.828 54.840 -0.234 0.000 0.807 206 L CB 1.081 43.046 42.059 -0.157 0.000 1.209 206 L HN 0.554 nan 8.230 nan 0.000 0.423 207 L N 6.263 127.299 121.223 -0.312 0.000 2.298 207 L HA 0.509 4.849 4.340 -0.001 0.000 0.284 207 L C -0.612 176.136 176.870 -0.203 0.000 1.013 207 L CA -0.807 53.845 54.840 -0.313 0.000 0.824 207 L CB 1.692 43.528 42.059 -0.372 0.000 1.221 207 L HN 0.296 nan 8.230 nan 0.000 0.418 208 V N 2.929 122.729 119.914 -0.191 0.000 2.408 208 V HA 0.864 4.983 4.120 -0.001 0.000 0.267 208 V C 0.700 176.763 176.094 -0.051 0.000 1.047 208 V CA -0.070 62.159 62.300 -0.117 0.000 0.937 208 V CB 0.381 32.105 31.823 -0.165 0.000 0.999 208 V HN 0.991 nan 8.190 nan 0.000 0.472 209 G N 3.714 112.527 108.800 0.022 0.000 2.326 209 G HA2 0.314 4.273 3.960 -0.001 0.000 0.413 209 G HA3 0.314 4.273 3.960 -0.001 0.000 0.413 209 G C -0.374 174.588 174.900 0.104 0.000 1.444 209 G CA -0.160 44.980 45.100 0.068 0.000 1.002 209 G HN 1.321 nan 8.290 nan 0.000 0.649 210 S N -1.127 114.655 115.700 0.136 0.000 2.941 210 S HA 0.722 5.192 4.470 -0.001 0.000 0.248 210 S C 0.140 174.834 174.600 0.157 0.000 0.962 210 S CA 0.800 59.096 58.200 0.160 0.000 1.092 210 S CB 0.624 63.934 63.200 0.183 0.000 1.113 210 S HN 1.454 nan 8.310 nan 0.000 0.512 211 S N -0.395 115.391 115.700 0.143 0.000 2.874 211 S HA 0.543 5.013 4.470 -0.001 0.000 0.318 211 S C 0.493 175.198 174.600 0.175 0.000 1.109 211 S CA -0.555 57.746 58.200 0.168 0.000 0.878 211 S CB 0.452 63.751 63.200 0.164 0.000 1.307 211 S HN 0.422 nan 8.310 nan 0.000 0.592 212 Y N 1.609 121.962 120.300 0.089 0.000 2.151 212 Y HA -0.164 4.385 4.550 -0.001 0.000 0.284 212 Y C 2.468 178.429 175.900 0.102 0.000 1.166 212 Y CA 2.654 60.811 58.100 0.096 0.000 1.163 212 Y CB -0.615 37.882 38.460 0.062 0.000 0.974 212 Y HN 0.537 nan 8.280 nan 0.000 0.511 213 S N 0.184 115.835 115.700 -0.082 0.000 2.359 213 S HA -0.285 4.185 4.470 -0.001 0.000 0.224 213 S C 2.238 176.693 174.600 -0.242 0.000 1.035 213 S CA 1.309 59.404 58.200 -0.175 0.000 1.018 213 S CB -0.880 62.283 63.200 -0.061 0.000 0.876 213 S HN 0.684 nan 8.310 nan 0.000 0.448 214 A N 1.366 124.103 122.820 -0.139 0.000 1.902 214 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 214 A C 1.956 179.518 177.584 -0.037 0.000 1.181 214 A CA 1.664 53.629 52.037 -0.120 0.000 0.623 214 A CB -0.638 18.342 19.000 -0.033 0.000 0.818 214 A HN 0.608 nan 8.150 nan 0.000 0.443 215 E N -0.494 119.739 120.200 0.054 0.000 2.023 215 E HA -0.246 4.104 4.350 -0.001 0.000 0.196 215 E C 1.771 178.435 176.600 0.106 0.000 1.003 215 E CA 1.494 58.013 56.400 0.199 0.000 0.809 215 E CB -0.264 29.552 29.700 0.193 0.000 0.755 215 E HN 0.634 nan 8.360 nan 0.000 0.449 216 D N 0.231 120.524 120.400 -0.178 0.000 2.123 216 D HA -0.050 4.590 4.640 -0.001 0.000 0.200 216 D C 1.856 178.092 176.300 -0.105 0.000 0.976 216 D CA 0.693 54.611 54.000 -0.138 0.000 0.831 216 D CB 0.089 40.663 40.800 -0.377 0.000 0.974 216 D HN 0.073 nan 8.370 nan 0.000 0.469 217 I N -0.111 120.254 120.570 -0.343 0.000 2.439 217 I HA -0.061 4.108 4.170 -0.001 0.000 0.251 217 I C 2.376 178.222 176.117 -0.452 0.000 1.139 217 I CA 0.900 61.818 61.300 -0.637 0.000 1.438 217 I CB -0.550 36.844 38.000 -1.009 0.000 1.085 217 I HN 0.073 nan 8.210 nan 0.000 0.427 218 G N 0.780 109.373 108.800 -0.346 0.000 2.459 218 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 218 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 218 G C 1.756 176.582 174.900 -0.123 0.000 1.183 218 G CA 1.016 45.806 45.100 -0.517 0.000 0.776 218 G HN 0.368 nan 8.290 nan 0.000 0.552 219 S N 0.631 116.517 115.700 0.310 0.000 2.370 219 S HA -0.145 4.325 4.470 -0.001 0.000 0.226 219 S C 2.439 177.400 174.600 0.602 0.000 1.033 219 S CA 1.417 59.976 58.200 0.599 0.000 1.011 219 S CB -0.249 63.265 63.200 0.524 0.000 0.852 219 S HN 0.372 nan 8.310 nan 0.000 0.457 220 Q N 0.429 120.505 119.800 0.460 0.000 2.124 220 Q HA -0.028 4.311 4.340 -0.001 0.000 0.202 220 Q C 2.522 178.801 176.000 0.464 0.000 0.977 220 Q CA 0.875 57.003 55.803 0.542 0.000 0.850 220 Q CB -1.152 27.910 28.738 0.541 0.000 0.901 220 Q HN 0.543 nan 8.270 nan 0.000 0.429 221 C N 0.434 119.899 119.300 0.275 0.000 2.432 221 C HA -0.170 4.290 4.460 -0.001 0.000 0.277 221 C C 2.630 177.754 174.990 0.223 0.000 1.249 221 C CA 0.695 59.846 59.018 0.222 0.000 1.725 221 C CB -1.170 26.540 27.740 -0.049 0.000 2.028 221 C HN 0.564 nan 8.230 nan 0.000 0.477 222 Y N 2.253 122.597 120.300 0.073 0.000 2.070 222 Y HA -0.230 4.319 4.550 -0.001 0.000 0.280 222 Y C 2.498 178.454 175.900 0.094 0.000 1.148 222 Y CA 2.359 60.520 58.100 0.101 0.000 1.125 222 Y CB -0.786 37.807 38.460 0.222 0.000 0.975 222 Y HN 0.260 nan 8.280 nan 0.000 0.492 223 K N -1.151 119.162 120.400 -0.145 0.000 2.281 223 K HA -0.211 4.108 4.320 -0.001 0.000 0.203 223 K C 0.648 176.903 176.600 -0.575 0.000 1.046 223 K CA 1.615 57.602 56.287 -0.500 0.000 0.938 223 K CB -0.390 31.843 32.500 -0.445 0.000 0.737 223 K HN 0.498 nan 8.250 nan 0.000 0.458 224 Y N -0.565 119.632 120.300 -0.171 0.000 2.555 224 Y HA 0.258 4.808 4.550 -0.001 0.000 0.259 224 Y C 0.851 176.701 175.900 -0.084 0.000 1.179 224 Y CA 0.175 58.188 58.100 -0.145 0.000 1.230 224 Y CB 1.362 39.763 38.460 -0.099 0.000 1.146 224 Y HN 0.228 nan 8.280 nan 0.000 0.526 225 G N 0.311 109.096 108.800 -0.025 0.000 2.167 225 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.194 225 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.194 225 G C 0.124 175.055 174.900 0.052 0.000 1.027 225 G CA -0.261 44.827 45.100 -0.019 0.000 0.717 225 G HN 0.570 nan 8.290 nan 0.000 0.501 226 A N 0.098 122.973 122.820 0.091 0.000 2.477 226 A HA 0.612 4.932 4.320 -0.001 0.000 0.246 226 A C 1.491 179.118 177.584 0.071 0.000 1.078 226 A CA 1.193 53.288 52.037 0.097 0.000 0.770 226 A CB 0.510 19.556 19.000 0.077 0.000 1.011 226 A HN 0.640 nan 8.150 nan 0.000 0.494 227 K N 1.375 121.809 120.400 0.057 0.000 1.991 227 K HA -0.108 4.211 4.320 -0.001 0.000 0.212 227 K C 0.539 177.166 176.600 0.044 0.000 1.049 227 K CA 1.694 58.010 56.287 0.047 0.000 0.932 227 K CB -0.050 32.472 32.500 0.037 0.000 0.717 227 K HN 0.667 nan 8.250 nan 0.000 0.441 228 K N 0.185 120.590 120.400 0.009 0.000 2.498 228 K HA 0.339 4.658 4.320 -0.001 0.000 0.254 228 K C -1.675 174.856 176.600 -0.114 0.000 0.933 228 K CA -0.618 55.657 56.287 -0.021 0.000 0.806 228 K CB 1.463 33.954 32.500 -0.015 0.000 1.301 228 K HN 0.064 nan 8.250 nan 0.000 0.432 229 L N 5.219 126.323 121.223 -0.198 0.000 2.356 229 L HA 0.574 4.914 4.340 -0.001 0.000 0.277 229 L C -0.507 176.121 176.870 -0.403 0.000 0.996 229 L CA -0.935 53.640 54.840 -0.442 0.000 0.822 229 L CB 1.675 43.188 42.059 -0.910 0.000 1.256 229 L HN 0.475 nan 8.230 nan 0.000 0.413 230 I N 2.169 122.528 120.570 -0.352 0.000 2.433 230 I HA 0.473 4.643 4.170 -0.001 0.000 0.292 230 I C -0.015 175.939 176.117 -0.272 0.000 1.001 230 I CA -0.378 60.770 61.300 -0.254 0.000 1.119 230 I CB 2.109 39.993 38.000 -0.192 0.000 1.289 230 I HN 0.655 nan 8.210 nan 0.000 0.438 231 S N 5.504 121.113 115.700 -0.152 0.000 2.521 231 S HA 0.773 5.242 4.470 -0.001 0.000 0.295 231 S C -0.625 173.979 174.600 0.005 0.000 1.098 231 S CA -0.662 57.487 58.200 -0.085 0.000 0.999 231 S CB 1.745 64.945 63.200 0.000 0.000 1.034 231 S HN 0.869 nan 8.310 nan 0.000 0.483 232 C N 2.281 121.597 119.300 0.027 0.000 2.712 232 C HA 0.972 5.431 4.460 -0.001 0.000 0.308 232 C C -1.043 173.995 174.990 0.080 0.000 1.201 232 C CA -1.115 57.921 59.018 0.029 0.000 1.554 232 C CB -0.243 27.536 27.740 0.066 0.000 2.117 232 C HN 1.050 nan 8.230 nan 0.000 0.480 233 Y N 0.491 120.834 120.300 0.072 0.000 2.485 233 Y HA 0.746 5.295 4.550 -0.001 0.000 0.345 233 Y C 0.988 176.947 175.900 0.097 0.000 0.998 233 Y CA -1.203 56.945 58.100 0.080 0.000 1.059 233 Y CB 1.077 39.578 38.460 0.070 0.000 1.234 233 Y HN 0.921 nan 8.280 nan 0.000 0.461 234 R N 0.447 121.085 120.500 0.231 0.000 2.112 234 R HA 0.044 4.383 4.340 -0.001 0.000 0.216 234 R C 0.336 176.775 176.300 0.232 0.000 1.080 234 R CA 1.788 57.990 56.100 0.171 0.000 0.996 234 R CB 0.027 30.427 30.300 0.166 0.000 0.902 234 R HN 0.980 nan 8.270 nan 0.000 0.449 235 T N -0.538 114.197 114.554 0.302 0.000 3.111 235 T HA 0.445 4.795 4.350 -0.001 0.000 0.236 235 T C -0.041 174.810 174.700 0.252 0.000 0.984 235 T CA 0.468 62.707 62.100 0.232 0.000 1.195 235 T CB 0.676 69.626 68.868 0.137 0.000 0.929 235 T HN 0.309 nan 8.240 nan 0.000 0.431 236 A N 1.991 124.885 122.820 0.124 0.000 2.549 236 A HA 0.710 5.030 4.320 -0.001 0.000 0.297 236 A C -3.002 174.213 177.584 -0.616 0.000 1.061 236 A CA -1.721 50.178 52.037 -0.231 0.000 0.690 236 A CB 1.071 19.996 19.000 -0.125 0.000 1.287 236 A HN 0.052 nan 8.150 nan 0.000 0.402 237 P HA 0.140 nan 4.420 nan 0.000 0.269 237 P C 0.926 178.044 177.300 -0.302 0.000 1.215 237 P CA -0.091 62.505 63.100 -0.841 0.000 0.780 237 P CB 0.544 31.840 31.700 -0.673 0.000 0.898 238 M N 1.594 121.152 119.600 -0.069 0.000 2.073 238 M HA -0.162 4.317 4.480 -0.001 0.000 0.258 238 M C 1.591 177.722 176.300 -0.282 0.000 1.070 238 M CA 2.894 58.199 55.300 0.007 0.000 1.103 238 M CB -1.034 31.796 32.600 0.383 0.000 1.321 238 M HN 0.791 nan 8.290 nan 0.000 0.405 239 G N -2.043 106.610 108.800 -0.245 0.000 2.176 239 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.232 239 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.232 239 G C -0.268 174.279 174.900 -0.589 0.000 0.986 239 G CA -0.372 44.487 45.100 -0.401 0.000 0.643 239 G HN 0.359 nan 8.290 nan 0.000 0.522 240 Y N 0.389 120.357 120.300 -0.554 0.000 2.314 240 Y HA 0.510 5.059 4.550 -0.001 0.000 0.334 240 Y C 0.927 176.138 175.900 -1.148 0.000 1.266 240 Y CA -0.276 57.262 58.100 -0.937 0.000 1.391 240 Y CB 0.759 38.369 38.460 -1.417 0.000 1.306 240 Y HN 0.156 nan 8.280 nan 0.000 0.558 241 K N 2.679 122.675 120.400 -0.674 0.000 2.273 241 K HA 0.214 4.534 4.320 -0.001 0.000 0.287 241 K C -1.499 174.704 176.600 -0.662 0.000 1.089 241 K CA -0.196 55.766 56.287 -0.542 0.000 0.909 241 K CB 0.086 32.415 32.500 -0.285 0.000 1.123 241 K HN 0.506 nan 8.250 nan 0.000 0.473 242 W N 4.625 125.727 121.300 -0.329 0.000 2.183 242 W HA 0.303 4.963 4.660 -0.001 0.000 0.348 242 W C -1.536 174.815 176.519 -0.281 0.000 1.257 242 W CA -2.065 54.980 57.345 -0.498 0.000 1.324 242 W CB -0.094 28.835 29.460 -0.886 0.000 1.144 242 W HN 0.510 nan 8.180 nan 0.000 0.622 243 P HA -0.147 nan 4.420 nan 0.000 0.271 243 P C 0.939 178.294 177.300 0.092 0.000 1.238 243 P CA 0.062 63.155 63.100 -0.012 0.000 0.794 243 P CB 0.482 32.013 31.700 -0.283 0.000 0.959 244 E N 1.646 121.907 120.200 0.101 0.000 2.153 244 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 244 E C 0.443 177.120 176.600 0.129 0.000 0.988 244 E CA 1.292 57.755 56.400 0.105 0.000 0.811 244 E CB -0.324 29.432 29.700 0.093 0.000 0.746 244 E HN 0.425 nan 8.360 nan 0.000 0.466 245 N N -0.247 118.552 118.700 0.166 0.000 2.279 245 N HA -0.030 4.710 4.740 -0.001 0.000 0.226 245 N C -0.763 174.850 175.510 0.173 0.000 1.126 245 N CA -0.234 52.905 53.050 0.148 0.000 0.846 245 N CB -0.312 38.262 38.487 0.145 0.000 1.050 245 N HN 0.138 nan 8.380 nan 0.000 0.502 246 W N 2.740 124.015 121.300 -0.042 0.000 2.781 246 W HA 0.416 5.075 4.660 -0.001 0.000 0.333 246 W C -1.660 174.807 176.519 -0.087 0.000 1.047 246 W CA -1.159 56.116 57.345 -0.116 0.000 1.236 246 W CB 1.250 30.605 29.460 -0.175 0.000 1.394 246 W HN 0.099 nan 8.180 nan 0.000 0.466 247 D N 3.244 123.853 120.400 0.349 0.000 2.671 247 D HA 0.269 4.909 4.640 -0.001 0.000 0.232 247 D C -1.100 175.279 176.300 0.131 0.000 1.114 247 D CA -0.526 53.581 54.000 0.179 0.000 0.858 247 D CB 2.408 43.243 40.800 0.059 0.000 1.544 247 D HN 0.309 nan 8.370 nan 0.000 0.471 248 E N 0.901 121.167 120.200 0.111 0.000 2.200 248 E HA 0.350 4.700 4.350 -0.001 0.000 0.283 248 E C -0.114 176.552 176.600 0.110 0.000 1.015 248 E CA -0.495 55.987 56.400 0.137 0.000 0.819 248 E CB 1.832 31.668 29.700 0.227 0.000 1.081 248 E HN 0.401 nan 8.360 nan 0.000 0.397 249 R N 2.064 122.577 120.500 0.021 0.000 2.888 249 R HA 0.598 4.938 4.340 -0.001 0.000 0.264 249 R C -2.859 173.243 176.300 -0.329 0.000 1.045 249 R CA -2.385 53.659 56.100 -0.093 0.000 0.962 249 R CB 0.294 30.387 30.300 -0.344 0.000 1.210 249 R HN 0.138 nan 8.270 nan 0.000 0.479 250 P HA -0.044 nan 4.420 nan 0.000 0.270 250 P C -0.670 176.448 177.300 -0.303 0.000 1.227 250 P CA -0.266 62.442 63.100 -0.653 0.000 0.788 250 P CB 0.397 31.961 31.700 -0.227 0.000 0.926 251 N N 0.542 119.083 118.700 -0.266 0.000 2.374 251 N HA -0.003 4.737 4.740 -0.001 0.000 0.241 251 N C -0.510 175.050 175.510 0.084 0.000 1.262 251 N CA -0.023 52.999 53.050 -0.048 0.000 0.880 251 N CB -0.176 38.318 38.487 0.011 0.000 1.105 251 N HN 0.237 nan 8.380 nan 0.000 0.438 252 L N 3.231 124.460 121.223 0.010 0.000 2.453 252 L HA 0.097 4.436 4.340 -0.001 0.000 0.272 252 L C 1.102 177.933 176.870 -0.065 0.000 1.182 252 L CA 0.259 54.934 54.840 -0.275 0.000 0.858 252 L CB 0.716 42.416 42.059 -0.599 0.000 1.120 252 L HN 0.499 nan 8.230 nan 0.000 0.474 253 V N 2.082 121.931 119.914 -0.110 0.000 3.484 253 V HA 0.467 4.587 4.120 -0.001 0.000 0.252 253 V C 0.511 176.600 176.094 -0.009 0.000 1.282 253 V CA 0.455 62.763 62.300 0.014 0.000 1.104 253 V CB -0.278 31.546 31.823 0.001 0.000 0.868 253 V HN 1.012 nan 8.190 nan 0.000 0.457 254 R N -1.039 119.417 120.500 -0.073 0.000 2.741 254 R HA 0.728 5.068 4.340 -0.001 0.000 0.274 254 R C -2.551 173.748 176.300 -0.002 0.000 1.029 254 R CA -0.202 55.864 56.100 -0.057 0.000 0.880 254 R CB 2.217 32.469 30.300 -0.079 0.000 1.264 254 R HN 0.019 nan 8.270 nan 0.000 0.465 255 V N 0.955 120.894 119.914 0.042 0.000 3.159 255 V HA 0.447 4.566 4.120 -0.001 0.000 0.308 255 V C -1.258 174.967 176.094 0.219 0.000 1.190 255 V CA -0.158 62.220 62.300 0.130 0.000 1.037 255 V CB 2.363 34.212 31.823 0.042 0.000 1.060 255 V HN 1.063 nan 8.190 nan 0.000 0.437 256 D N -0.484 120.103 120.400 0.312 0.000 3.225 256 D HA 0.265 4.905 4.640 -0.001 0.000 0.294 256 D C 0.902 177.377 176.300 0.291 0.000 1.306 256 D CA 0.558 54.715 54.000 0.263 0.000 1.019 256 D CB 0.326 41.266 40.800 0.233 0.000 1.344 256 D HN 0.399 nan 8.370 nan 0.000 0.615 257 T N -0.740 113.919 114.554 0.175 0.000 2.759 257 T HA -0.095 4.255 4.350 -0.001 0.000 0.269 257 T C 0.791 175.500 174.700 0.016 0.000 1.042 257 T CA 1.853 64.003 62.100 0.083 0.000 1.140 257 T CB -0.264 68.625 68.868 0.035 0.000 0.864 257 T HN 0.598 nan 8.240 nan 0.000 0.455 258 E N -0.422 119.841 120.200 0.104 0.000 2.665 258 E HA 0.187 4.537 4.350 -0.001 0.000 0.225 258 E C -0.229 176.492 176.600 0.201 0.000 0.922 258 E CA -0.310 56.132 56.400 0.069 0.000 1.242 258 E CB 0.563 30.269 29.700 0.010 0.000 1.197 258 E HN 0.303 nan 8.360 nan 0.000 0.581 259 N N 1.307 120.117 118.700 0.184 0.000 2.319 259 N HA 0.544 5.284 4.740 -0.001 0.000 0.305 259 N C -1.106 174.322 175.510 -0.136 0.000 1.103 259 N CA -0.303 52.734 53.050 -0.021 0.000 0.815 259 N CB 2.233 40.626 38.487 -0.157 0.000 1.288 259 N HN 0.005 nan 8.380 nan 0.000 0.493 260 A N 1.611 124.227 122.820 -0.340 0.000 2.330 260 A HA 0.671 4.991 4.320 -0.001 0.000 0.327 260 A C -1.499 175.601 177.584 -0.807 0.000 1.155 260 A CA -0.480 51.266 52.037 -0.485 0.000 0.803 260 A CB 0.465 19.180 19.000 -0.476 0.000 1.208 260 A HN 0.591 nan 8.150 nan 0.000 0.477 261 Y N 0.549 120.557 120.300 -0.487 0.000 2.409 261 Y HA 0.688 5.238 4.550 -0.001 0.000 0.339 261 Y C -0.408 175.148 175.900 -0.575 0.000 1.033 261 Y CA -0.572 57.326 58.100 -0.337 0.000 1.094 261 Y CB 1.564 39.937 38.460 -0.146 0.000 1.210 261 Y HN 0.605 nan 8.280 nan 0.000 0.456 262 F N -0.710 119.283 119.950 0.072 0.000 2.618 262 F HA 0.609 5.136 4.527 -0.001 0.000 0.332 262 F C 1.034 176.840 175.800 0.009 0.000 1.061 262 F CA -1.159 56.841 58.000 -0.001 0.000 0.974 262 F CB 1.489 40.454 39.000 -0.057 0.000 1.310 262 F HN 0.542 nan 8.300 nan 0.000 0.491 263 A N -0.082 122.849 122.820 0.185 0.000 2.172 263 A HA -0.090 4.230 4.320 -0.001 0.000 0.216 263 A C 1.213 178.843 177.584 0.077 0.000 1.154 263 A CA 1.528 53.617 52.037 0.088 0.000 0.701 263 A CB -0.927 18.096 19.000 0.037 0.000 0.789 263 A HN 0.718 nan 8.150 nan 0.000 0.465 264 D N -2.599 117.858 120.400 0.094 0.000 2.368 264 D HA 0.304 4.944 4.640 -0.001 0.000 0.218 264 D C 1.096 177.443 176.300 0.079 0.000 1.112 264 D CA 0.596 54.634 54.000 0.064 0.000 0.834 264 D CB -0.507 40.314 40.800 0.035 0.000 0.953 264 D HN 0.583 nan 8.370 nan 0.000 0.505 265 G N 0.253 109.121 108.800 0.113 0.000 2.205 265 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.261 265 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.261 265 G C 0.525 175.512 174.900 0.146 0.000 0.980 265 G CA 0.390 45.561 45.100 0.119 0.000 0.632 265 G HN 0.605 nan 8.290 nan 0.000 0.533 266 S N -0.346 115.445 115.700 0.153 0.000 2.589 266 S HA 0.642 5.112 4.470 -0.001 0.000 0.265 266 S C 0.332 175.079 174.600 0.245 0.000 1.342 266 S CA 0.588 58.875 58.200 0.144 0.000 1.005 266 S CB 1.873 65.093 63.200 0.033 0.000 0.909 266 S HN 1.995 nan 8.310 nan 0.000 0.555 267 S N -0.351 115.432 115.700 0.139 0.000 2.547 267 S HA 0.682 5.151 4.470 -0.001 0.000 0.270 267 S C -1.655 172.932 174.600 -0.021 0.000 1.150 267 S CA -0.710 57.484 58.200 -0.011 0.000 0.850 267 S CB 1.960 65.094 63.200 -0.109 0.000 1.118 267 S HN 0.926 nan 8.310 nan 0.000 0.461 268 E N 0.796 120.943 120.200 -0.088 0.000 2.388 268 E HA 0.334 4.684 4.350 -0.001 0.000 0.281 268 E C -1.922 174.653 176.600 -0.042 0.000 1.046 268 E CA -0.691 55.697 56.400 -0.020 0.000 0.825 268 E CB 1.385 31.120 29.700 0.059 0.000 1.243 268 E HN 0.589 nan 8.360 nan 0.000 0.438 269 K N 2.335 122.728 120.400 -0.011 0.000 2.276 269 K HA 0.436 4.755 4.320 -0.001 0.000 0.283 269 K C -1.307 175.319 176.600 0.043 0.000 1.044 269 K CA -0.221 56.075 56.287 0.015 0.000 0.944 269 K CB 1.070 33.578 32.500 0.014 0.000 1.012 269 K HN 0.326 nan 8.250 nan 0.000 0.472 270 V N 3.844 123.817 119.914 0.100 0.000 2.789 270 V HA 0.139 4.259 4.120 -0.001 0.000 0.311 270 V C 0.155 176.380 176.094 0.219 0.000 1.073 270 V CA -0.596 61.781 62.300 0.127 0.000 0.921 270 V CB 2.040 33.914 31.823 0.086 0.000 1.009 270 V HN 0.844 nan 8.190 nan 0.000 0.426 271 D N 2.219 122.713 120.400 0.156 0.000 2.323 271 D HA 0.355 4.994 4.640 -0.001 0.000 0.218 271 D C 0.358 176.793 176.300 0.224 0.000 0.973 271 D CA 1.010 55.098 54.000 0.145 0.000 0.890 271 D CB 1.327 42.189 40.800 0.103 0.000 1.011 271 D HN 0.632 nan 8.370 nan 0.000 0.499 272 A N 0.388 123.318 122.820 0.183 0.000 2.549 272 A HA 0.651 4.971 4.320 -0.001 0.000 0.297 272 A C -1.308 176.226 177.584 -0.084 0.000 1.061 272 A CA -0.550 51.562 52.037 0.126 0.000 0.690 272 A CB 1.401 20.445 19.000 0.074 0.000 1.287 272 A HN 0.007 nan 8.150 nan 0.000 0.402 273 I N 2.251 122.721 120.570 -0.167 0.000 2.406 273 I HA 0.413 4.583 4.170 -0.001 0.000 0.290 273 I C -0.787 175.147 176.117 -0.305 0.000 0.999 273 I CA -0.307 60.800 61.300 -0.323 0.000 1.124 273 I CB 1.714 39.414 38.000 -0.499 0.000 1.289 273 I HN 0.474 nan 8.210 nan 0.000 0.441 274 I N 7.051 127.418 120.570 -0.339 0.000 2.354 274 I HA 0.303 4.473 4.170 -0.001 0.000 0.286 274 I C -0.369 175.568 176.117 -0.300 0.000 1.007 274 I CA -0.624 60.482 61.300 -0.324 0.000 1.167 274 I CB 1.258 38.995 38.000 -0.439 0.000 1.320 274 I HN 0.350 nan 8.210 nan 0.000 0.458 275 L N 6.254 127.328 121.223 -0.249 0.000 2.385 275 L HA 0.159 4.499 4.340 -0.001 0.000 0.281 275 L C -0.067 176.543 176.870 -0.434 0.000 1.106 275 L CA -0.102 54.603 54.840 -0.224 0.000 0.856 275 L CB 0.356 42.381 42.059 -0.058 0.000 1.186 275 L HN 0.721 nan 8.230 nan 0.000 0.453 276 C N 1.646 120.755 119.300 -0.319 0.000 2.541 276 C HA 0.181 4.641 4.460 -0.001 0.000 0.405 276 C C 1.587 176.482 174.990 -0.159 0.000 1.345 276 C CA -0.389 58.432 59.018 -0.328 0.000 1.677 276 C CB -1.374 26.226 27.740 -0.234 0.000 2.361 276 C HN 0.868 nan 8.230 nan 0.000 0.583 277 T N -2.132 112.346 114.554 -0.127 0.000 3.134 277 T HA 0.503 4.853 4.350 -0.001 0.000 0.260 277 T C 0.952 175.798 174.700 0.244 0.000 1.027 277 T CA 0.564 62.735 62.100 0.119 0.000 0.913 277 T CB 0.289 69.248 68.868 0.152 0.000 1.046 277 T HN 1.029 nan 8.240 nan 0.000 0.553 278 G N 0.849 109.708 108.800 0.098 0.000 2.698 278 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.225 278 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.225 278 G C -1.150 173.679 174.900 -0.118 0.000 1.345 278 G CA -0.871 44.292 45.100 0.105 0.000 0.871 278 G HN 0.416 nan 8.290 nan 0.000 0.540 279 Y N -0.745 119.774 120.300 0.365 0.000 2.634 279 Y HA 0.748 5.298 4.550 -0.001 0.000 0.340 279 Y C 0.970 176.974 175.900 0.174 0.000 1.058 279 Y CA -0.590 57.653 58.100 0.239 0.000 1.081 279 Y CB 1.758 40.373 38.460 0.259 0.000 1.295 279 Y HN 0.806 nan 8.280 nan 0.000 0.487 280 I N -1.463 119.254 120.570 0.244 0.000 2.693 280 I HA 0.567 4.737 4.170 -0.001 0.000 0.303 280 I C -1.134 175.025 176.117 0.071 0.000 1.025 280 I CA -1.007 60.388 61.300 0.158 0.000 1.086 280 I CB 1.868 39.921 38.000 0.089 0.000 1.268 280 I HN 0.560 nan 8.210 nan 0.000 0.440 281 H N 3.281 122.327 119.070 -0.040 0.000 2.878 281 H HA 0.371 4.927 4.556 -0.001 0.000 0.290 281 H C -1.044 174.084 175.328 -0.333 0.000 1.065 281 H CA 0.606 56.528 56.048 -0.211 0.000 1.477 281 H CB -0.074 29.632 29.762 -0.094 0.000 1.484 281 H HN 0.563 nan 8.280 nan 0.000 0.504 282 H N 3.482 122.120 119.070 -0.719 0.000 2.840 282 H HA 0.289 4.844 4.556 -0.001 0.000 0.340 282 H C -1.702 173.116 175.328 -0.851 0.000 1.004 282 H CA -1.035 54.691 56.048 -0.536 0.000 1.288 282 H CB 0.181 29.784 29.762 -0.266 0.000 1.607 282 H HN 0.434 nan 8.280 nan 0.000 0.522 283 F N 7.079 126.706 119.950 -0.538 0.000 2.564 283 F HA 0.306 4.833 4.527 -0.001 0.000 0.368 283 F C -1.821 173.397 175.800 -0.971 0.000 1.127 283 F CA -2.030 55.483 58.000 -0.812 0.000 1.170 283 F CB 1.715 40.296 39.000 -0.698 0.000 1.397 283 F HN 0.476 nan 8.300 nan 0.000 0.493 284 P HA -0.068 nan 4.420 nan 0.000 0.242 284 P C 0.680 177.869 177.300 -0.185 0.000 1.197 284 P CA 0.737 63.573 63.100 -0.439 0.000 0.765 284 P CB -0.285 31.276 31.700 -0.233 0.000 0.936 285 F N -2.716 117.251 119.950 0.028 0.000 2.664 285 F HA 0.450 4.977 4.527 -0.001 0.000 0.303 285 F C 0.210 176.104 175.800 0.157 0.000 1.092 285 F CA -0.971 57.084 58.000 0.092 0.000 1.305 285 F CB -0.458 38.580 39.000 0.064 0.000 1.054 285 F HN -0.319 nan 8.300 nan 0.000 0.565 286 L N 1.624 122.777 121.223 -0.116 0.000 2.346 286 L HA 0.460 4.800 4.340 -0.001 0.000 0.274 286 L C -0.400 176.462 176.870 -0.014 0.000 1.007 286 L CA -0.954 53.849 54.840 -0.062 0.000 0.818 286 L CB 1.220 43.109 42.059 -0.282 0.000 1.284 286 L HN -0.005 nan 8.230 nan 0.000 0.424 287 N N 0.802 119.524 118.700 0.038 0.000 2.413 287 N HA 0.127 4.866 4.740 -0.001 0.000 0.266 287 N C 0.365 175.873 175.510 -0.003 0.000 1.238 287 N CA -0.493 52.587 53.050 0.050 0.000 0.972 287 N CB 0.639 39.190 38.487 0.108 0.000 1.210 287 N HN 0.474 nan 8.380 nan 0.000 0.547 288 D N -0.036 120.382 120.400 0.029 0.000 2.265 288 D HA -0.147 4.493 4.640 -0.001 0.000 0.208 288 D C 1.039 177.392 176.300 0.087 0.000 0.977 288 D CA 0.961 54.989 54.000 0.047 0.000 0.871 288 D CB -0.057 40.775 40.800 0.053 0.000 0.925 288 D HN 0.576 nan 8.370 nan 0.000 0.485 289 D N -0.362 120.086 120.400 0.079 0.000 2.277 289 D HA -0.104 4.536 4.640 -0.001 0.000 0.208 289 D C 1.864 178.289 176.300 0.209 0.000 0.962 289 D CA 0.364 54.445 54.000 0.135 0.000 0.865 289 D CB -0.226 40.632 40.800 0.097 0.000 0.939 289 D HN 0.287 nan 8.370 nan 0.000 0.510 290 L N -0.745 120.429 121.223 -0.082 0.000 2.701 290 L HA 0.218 4.557 4.340 -0.001 0.000 0.238 290 L C 1.135 177.384 176.870 -1.034 0.000 1.106 290 L CA -0.388 54.075 54.840 -0.628 0.000 0.898 290 L CB 0.603 42.184 42.059 -0.797 0.000 1.188 290 L HN -0.162 nan 8.230 nan 0.000 0.508 291 R N 1.610 121.815 120.500 -0.491 0.000 2.221 291 R HA 0.299 4.638 4.340 -0.001 0.000 0.327 291 R C -0.644 175.433 176.300 -0.372 0.000 1.033 291 R CA -0.652 55.178 56.100 -0.449 0.000 0.887 291 R CB 1.073 31.276 30.300 -0.163 0.000 1.057 291 R HN -0.075 nan 8.270 nan 0.000 0.455 292 L N 5.527 126.395 121.223 -0.592 0.000 2.410 292 L HA 0.231 4.570 4.340 -0.001 0.000 0.273 292 L C -1.207 175.665 176.870 0.003 0.000 1.152 292 L CA 0.269 54.913 54.840 -0.326 0.000 0.855 292 L CB 1.369 42.954 42.059 -0.790 0.000 1.129 292 L HN 0.402 nan 8.230 nan 0.000 0.463 293 V N 5.066 124.999 119.914 0.031 0.000 2.443 293 V HA 0.708 4.828 4.120 -0.001 0.000 0.293 293 V C -0.025 176.021 176.094 -0.080 0.000 1.021 293 V CA -0.305 62.004 62.300 0.014 0.000 0.848 293 V CB 1.230 33.078 31.823 0.042 0.000 0.998 293 V HN 0.939 nan 8.190 nan 0.000 0.424 294 T N 3.530 117.970 114.554 -0.189 0.000 2.786 294 T HA 0.388 4.738 4.350 -0.001 0.000 0.316 294 T C -1.394 173.145 174.700 -0.268 0.000 1.503 294 T CA -0.690 61.252 62.100 -0.263 0.000 1.019 294 T CB 1.778 70.416 68.868 -0.384 0.000 1.415 294 T HN 0.814 nan 8.240 nan 0.000 0.496 295 N N 2.032 120.641 118.700 -0.151 0.000 2.478 295 N HA 0.287 5.027 4.740 -0.001 0.000 0.275 295 N C -0.485 175.025 175.510 0.001 0.000 1.221 295 N CA -0.612 52.414 53.050 -0.040 0.000 0.979 295 N CB 0.322 38.800 38.487 -0.015 0.000 1.202 295 N HN 0.533 nan 8.380 nan 0.000 0.564 296 N N 0.023 118.817 118.700 0.157 0.000 2.427 296 N HA 0.065 4.804 4.740 -0.001 0.000 0.269 296 N C -0.681 174.944 175.510 0.192 0.000 1.235 296 N CA -0.023 53.178 53.050 0.251 0.000 0.934 296 N CB -0.163 38.561 38.487 0.395 0.000 1.121 296 N HN 0.626 nan 8.380 nan 0.000 0.480 297 R N 1.803 122.397 120.500 0.158 0.000 2.733 297 R HA 0.308 4.647 4.340 -0.001 0.000 0.272 297 R C 0.243 176.678 176.300 0.225 0.000 1.029 297 R CA -0.877 55.330 56.100 0.177 0.000 0.888 297 R CB 0.369 30.741 30.300 0.120 0.000 1.251 297 R HN 0.181 nan 8.270 nan 0.000 0.464 298 L N -0.407 120.991 121.223 0.291 0.000 2.201 298 L HA 0.118 4.458 4.340 -0.001 0.000 0.212 298 L C 0.410 177.559 176.870 0.466 0.000 1.105 298 L CA 1.074 56.160 54.840 0.410 0.000 0.775 298 L CB 0.026 42.362 42.059 0.461 0.000 0.913 298 L HN 0.459 nan 8.230 nan 0.000 0.440 299 W N 1.700 123.078 121.300 0.130 0.000 2.481 299 W HA 0.308 4.968 4.660 -0.001 0.000 0.285 299 W C -2.834 173.700 176.519 0.025 0.000 1.017 299 W CA -1.830 55.566 57.345 0.084 0.000 1.499 299 W CB 1.254 30.831 29.460 0.196 0.000 1.381 299 W HN -0.193 nan 8.180 nan 0.000 0.390 300 P HA 0.051 nan 4.420 nan 0.000 0.272 300 P C -0.594 176.436 177.300 -0.450 0.000 1.230 300 P CA -0.054 62.850 63.100 -0.327 0.000 0.788 300 P CB 1.083 32.574 31.700 -0.350 0.000 0.949 301 L N 2.884 123.988 121.223 -0.198 0.000 2.334 301 L HA 0.430 4.769 4.340 -0.001 0.000 0.275 301 L C 0.710 177.513 176.870 -0.112 0.000 1.036 301 L CA 0.190 54.970 54.840 -0.100 0.000 0.807 301 L CB 0.260 42.326 42.059 0.011 0.000 1.231 301 L HN 0.447 nan 8.230 nan 0.000 0.438 302 N N 1.293 119.936 118.700 -0.094 0.000 2.997 302 N HA -0.160 4.580 4.740 -0.001 0.000 0.214 302 N C -1.331 174.111 175.510 -0.112 0.000 0.904 302 N CA 0.987 53.922 53.050 -0.193 0.000 1.021 302 N CB -1.143 37.133 38.487 -0.352 0.000 1.040 302 N HN 0.421 nan 8.380 nan 0.000 0.573 303 L N 1.316 122.506 121.223 -0.056 0.000 2.298 303 L HA 0.408 4.748 4.340 -0.001 0.000 0.284 303 L C -0.202 176.692 176.870 0.040 0.000 1.013 303 L CA -0.966 53.890 54.840 0.026 0.000 0.824 303 L CB 0.933 42.924 42.059 -0.112 0.000 1.221 303 L HN 0.103 nan 8.230 nan 0.000 0.418 304 Y N 5.420 125.757 120.300 0.061 0.000 2.393 304 Y HA 0.107 4.657 4.550 -0.001 0.000 0.338 304 Y C 0.843 176.824 175.900 0.135 0.000 1.029 304 Y CA -0.504 57.669 58.100 0.122 0.000 1.239 304 Y CB 0.373 38.922 38.460 0.148 0.000 1.170 304 Y HN 0.549 nan 8.280 nan 0.000 0.515 305 K N 4.040 124.168 120.400 -0.453 0.000 3.349 305 K HA -0.237 4.083 4.320 -0.001 0.000 0.310 305 K C 0.946 177.489 176.600 -0.096 0.000 1.267 305 K CA 1.035 57.091 56.287 -0.385 0.000 0.920 305 K CB -1.917 30.154 32.500 -0.715 0.000 1.240 305 K HN 1.420 nan 8.250 nan 0.000 0.453 306 G N -0.618 108.012 108.800 -0.283 0.000 2.179 306 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.260 306 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.260 306 G C 0.536 175.415 174.900 -0.035 0.000 0.977 306 G CA 1.228 46.068 45.100 -0.433 0.000 0.641 306 G HN 0.918 nan 8.290 nan 0.000 0.533 307 V N -2.146 117.855 119.914 0.145 0.000 3.431 307 V HA 0.550 4.670 4.120 -0.001 0.000 0.255 307 V C 0.882 177.246 176.094 0.451 0.000 1.403 307 V CA 0.936 63.434 62.300 0.330 0.000 1.101 307 V CB 0.773 32.831 31.823 0.392 0.000 0.891 307 V HN 0.516 nan 8.190 nan 0.000 0.446 308 V N 2.584 122.762 119.914 0.440 0.000 2.461 308 V HA 0.231 4.351 4.120 -0.001 0.000 0.275 308 V C -0.035 176.260 176.094 0.335 0.000 1.047 308 V CA -0.528 61.974 62.300 0.337 0.000 0.955 308 V CB 0.954 33.017 31.823 0.401 0.000 0.988 308 V HN 0.637 nan 8.190 nan 0.000 0.471 309 W N 4.803 126.145 121.300 0.070 0.000 2.469 309 W HA 0.116 4.776 4.660 -0.001 0.000 0.321 309 W C 0.820 177.353 176.519 0.023 0.000 1.415 309 W CA -0.390 57.019 57.345 0.107 0.000 1.308 309 W CB 0.676 30.228 29.460 0.154 0.000 1.368 309 W HN 0.802 nan 8.180 nan 0.000 0.546 310 E N 2.267 122.268 120.200 -0.332 0.000 2.204 310 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 310 E C 1.178 177.528 176.600 -0.418 0.000 0.989 310 E CA 1.133 57.343 56.400 -0.316 0.000 0.824 310 E CB 0.256 29.789 29.700 -0.278 0.000 0.756 310 E HN 0.456 nan 8.360 nan 0.000 0.477 311 D N 0.114 120.051 120.400 -0.772 0.000 2.317 311 D HA -0.028 4.611 4.640 -0.001 0.000 0.211 311 D C 0.275 176.451 176.300 -0.207 0.000 0.966 311 D CA 0.690 54.411 54.000 -0.465 0.000 0.876 311 D CB 0.180 40.700 40.800 -0.468 0.000 0.927 311 D HN -0.033 nan 8.370 nan 0.000 0.519 312 N N -0.269 118.385 118.700 -0.077 0.000 2.664 312 N HA 0.108 4.847 4.740 -0.001 0.000 0.268 312 N C -2.653 172.898 175.510 0.068 0.000 1.222 312 N CA -1.180 51.862 53.050 -0.014 0.000 0.805 312 N CB 1.932 40.410 38.487 -0.014 0.000 1.399 312 N HN -0.267 nan 8.380 nan 0.000 0.547 313 P HA 0.168 nan 4.420 nan 0.000 0.253 313 P C 0.322 177.568 177.300 -0.090 0.000 1.281 313 P CA 0.480 63.550 63.100 -0.049 0.000 0.792 313 P CB 0.254 31.948 31.700 -0.009 0.000 1.193 314 K N -1.356 119.082 120.400 0.064 0.000 2.404 314 K HA 0.151 4.471 4.320 -0.001 0.000 0.194 314 K C 0.048 176.756 176.600 0.180 0.000 1.023 314 K CA -0.065 56.399 56.287 0.295 0.000 1.094 314 K CB -0.002 32.697 32.500 0.331 0.000 0.841 314 K HN 0.101 nan 8.250 nan 0.000 0.523 315 F N 0.529 120.332 119.950 -0.245 0.000 2.469 315 F HA 0.424 4.950 4.527 -0.001 0.000 0.332 315 F C -0.775 174.688 175.800 -0.561 0.000 1.103 315 F CA -1.056 56.734 58.000 -0.350 0.000 0.979 315 F CB 0.812 39.673 39.000 -0.231 0.000 1.137 315 F HN -0.240 nan 8.300 nan 0.000 0.463 316 F N 4.332 124.025 119.950 -0.429 0.000 2.563 316 F HA 0.495 5.022 4.527 -0.001 0.000 0.316 316 F C -1.333 174.265 175.800 -0.338 0.000 1.076 316 F CA -1.009 56.892 58.000 -0.166 0.000 0.921 316 F CB 1.616 40.531 39.000 -0.142 0.000 1.209 316 F HN 0.262 nan 8.300 nan 0.000 0.462 317 Y N 3.019 123.424 120.300 0.174 0.000 2.350 317 Y HA 0.577 5.127 4.550 -0.001 0.000 0.338 317 Y C -0.354 175.613 175.900 0.111 0.000 0.961 317 Y CA -0.869 57.282 58.100 0.085 0.000 1.100 317 Y CB 1.592 40.096 38.460 0.072 0.000 1.179 317 Y HN 0.265 nan 8.280 nan 0.000 0.454 318 I N 2.946 123.654 120.570 0.231 0.000 2.354 318 I HA 0.381 4.551 4.170 -0.001 0.000 0.292 318 I C 0.746 176.935 176.117 0.120 0.000 0.989 318 I CA -0.530 60.867 61.300 0.162 0.000 1.188 318 I CB 1.354 39.397 38.000 0.072 0.000 1.342 318 I HN 0.955 nan 8.210 nan 0.000 0.457 319 G N 5.875 114.780 108.800 0.176 0.000 2.212 319 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.255 319 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.255 319 G C 0.462 175.528 174.900 0.277 0.000 1.062 319 G CA -0.332 44.871 45.100 0.171 0.000 0.815 319 G HN 0.488 nan 8.290 nan 0.000 0.497 320 M N -0.792 118.945 119.600 0.229 0.000 2.428 320 M HA 0.242 4.722 4.480 -0.001 0.000 0.239 320 M C 1.308 177.571 176.300 -0.062 0.000 1.121 320 M CA 0.410 55.774 55.300 0.107 0.000 1.019 320 M CB -0.130 32.509 32.600 0.066 0.000 1.485 320 M HN 0.432 nan 8.290 nan 0.000 0.484 321 Q N 0.416 120.304 119.800 0.146 0.000 2.318 321 Q HA 0.156 4.496 4.340 -0.001 0.000 0.222 321 Q C -0.080 176.137 176.000 0.362 0.000 1.003 321 Q CA -0.003 55.907 55.803 0.179 0.000 0.936 321 Q CB 0.490 29.382 28.738 0.258 0.000 1.204 321 Q HN 0.029 nan 8.270 nan 0.000 0.524 322 D N 0.233 120.860 120.400 0.377 0.000 2.362 322 D HA 0.051 4.690 4.640 -0.001 0.000 0.242 322 D C -0.977 175.606 176.300 0.471 0.000 1.132 322 D CA 0.119 54.410 54.000 0.486 0.000 0.907 322 D CB 0.660 41.696 40.800 0.392 0.000 1.195 322 D HN 0.251 nan 8.370 nan 0.000 0.429 323 Q N 2.183 122.217 119.800 0.391 0.000 2.381 323 Q HA 0.261 4.600 4.340 -0.001 0.000 0.263 323 Q C -0.219 175.810 176.000 0.048 0.000 1.030 323 Q CA -0.571 55.430 55.803 0.331 0.000 0.772 323 Q CB 1.449 30.433 28.738 0.410 0.000 1.232 323 Q HN 0.607 nan 8.270 nan 0.000 0.476 324 W N 0.829 122.265 121.300 0.227 0.000 2.720 324 W HA 0.102 4.762 4.660 -0.001 0.000 0.301 324 W C 0.100 176.640 176.519 0.036 0.000 1.097 324 W CA 0.080 57.417 57.345 -0.014 0.000 1.573 324 W CB 0.089 29.454 29.460 -0.158 0.000 1.160 324 W HN 0.500 nan 8.180 nan 0.000 0.520 325 Y N 1.742 122.271 120.300 0.383 0.000 2.457 325 Y HA 0.077 4.627 4.550 -0.001 0.000 0.341 325 Y C 1.477 177.444 175.900 0.111 0.000 1.240 325 Y CA 0.711 59.000 58.100 0.315 0.000 1.437 325 Y CB 0.727 39.371 38.460 0.306 0.000 1.328 325 Y HN -0.068 nan 8.280 nan 0.000 0.588 326 S N 0.193 115.912 115.700 0.032 0.000 4.238 326 S HA 0.083 4.553 4.470 -0.001 0.000 0.167 326 S C 1.308 175.469 174.600 -0.732 0.000 0.921 326 S CA -0.205 57.807 58.200 -0.313 0.000 1.128 326 S CB -0.242 62.867 63.200 -0.152 0.000 1.636 326 S HN 0.373 nan 8.310 nan 0.000 0.753 327 F N 5.100 124.770 119.950 -0.466 0.000 2.091 327 F HA -0.046 4.480 4.527 -0.001 0.000 0.299 327 F C 2.261 177.974 175.800 -0.145 0.000 1.103 327 F CA 1.623 59.445 58.000 -0.298 0.000 1.228 327 F CB -1.525 37.379 39.000 -0.159 0.000 0.984 327 F HN 0.520 nan 8.300 nan 0.000 0.477 328 N N -0.206 118.550 118.700 0.093 0.000 2.446 328 N HA -0.111 4.629 4.740 -0.001 0.000 0.179 328 N C 1.563 177.078 175.510 0.010 0.000 1.054 328 N CA 0.743 53.838 53.050 0.074 0.000 0.905 328 N CB -0.984 37.500 38.487 -0.004 0.000 0.973 328 N HN 0.357 nan 8.380 nan 0.000 0.448 329 M N -0.136 119.463 119.600 -0.001 0.000 2.099 329 M HA -0.043 4.437 4.480 -0.001 0.000 0.262 329 M C 0.876 177.262 176.300 0.143 0.000 1.067 329 M CA 1.598 56.917 55.300 0.031 0.000 1.124 329 M CB -0.095 32.584 32.600 0.132 0.000 1.353 329 M HN -0.024 nan 8.290 nan 0.000 0.410 330 F N 0.956 121.023 119.950 0.195 0.000 2.202 330 F HA -0.184 4.343 4.527 -0.001 0.000 0.301 330 F C 1.958 177.805 175.800 0.079 0.000 1.082 330 F CA 1.033 59.133 58.000 0.167 0.000 1.313 330 F CB -1.765 37.367 39.000 0.221 0.000 1.024 330 F HN 0.243 nan 8.300 nan 0.000 0.495 331 D N 0.249 120.737 120.400 0.145 0.000 2.117 331 D HA -0.092 4.548 4.640 -0.001 0.000 0.198 331 D C 2.398 178.501 176.300 -0.329 0.000 0.982 331 D CA 1.510 55.450 54.000 -0.098 0.000 0.828 331 D CB -0.609 39.931 40.800 -0.435 0.000 0.967 331 D HN 0.183 nan 8.370 nan 0.000 0.464 332 A N 0.458 122.996 122.820 -0.469 0.000 1.933 332 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 332 A C 2.082 179.619 177.584 -0.079 0.000 1.175 332 A CA 1.482 53.275 52.037 -0.407 0.000 0.628 332 A CB -0.529 18.265 19.000 -0.343 0.000 0.814 332 A HN 0.220 nan 8.150 nan 0.000 0.444 333 Q N -0.861 118.953 119.800 0.023 0.000 2.020 333 Q HA -0.041 4.299 4.340 -0.001 0.000 0.198 333 Q C 2.506 178.601 176.000 0.158 0.000 0.974 333 Q CA 1.262 57.146 55.803 0.136 0.000 0.829 333 Q CB -0.362 28.500 28.738 0.207 0.000 0.894 333 Q HN 0.659 nan 8.270 nan 0.000 0.433 334 A N 0.528 123.437 122.820 0.149 0.000 1.940 334 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 334 A C 1.748 179.311 177.584 -0.035 0.000 1.176 334 A CA 0.961 53.024 52.037 0.044 0.000 0.631 334 A CB -0.988 18.059 19.000 0.079 0.000 0.814 334 A HN 0.558 nan 8.150 nan 0.000 0.446 335 W N -1.514 119.681 121.300 -0.176 0.000 2.381 335 W HA -0.189 4.471 4.660 -0.001 0.000 0.301 335 W C 2.184 178.617 176.519 -0.143 0.000 1.205 335 W CA 1.576 58.819 57.345 -0.170 0.000 1.285 335 W CB -0.486 28.930 29.460 -0.073 0.000 1.133 335 W HN 0.583 nan 8.180 nan 0.000 0.521 336 Y N 1.253 121.582 120.300 0.047 0.000 2.070 336 Y HA -0.253 4.297 4.550 -0.001 0.000 0.280 336 Y C 2.491 178.318 175.900 -0.121 0.000 1.148 336 Y CA 2.619 60.708 58.100 -0.019 0.000 1.125 336 Y CB -1.055 37.402 38.460 -0.004 0.000 0.975 336 Y HN -0.120 nan 8.280 nan 0.000 0.492 337 A N 1.026 123.669 122.820 -0.294 0.000 1.903 337 A HA -0.308 4.012 4.320 -0.001 0.000 0.219 337 A C 2.463 179.598 177.584 -0.749 0.000 1.191 337 A CA 2.281 53.944 52.037 -0.622 0.000 0.638 337 A CB -1.081 17.596 19.000 -0.539 0.000 0.823 337 A HN 0.591 nan 8.150 nan 0.000 0.451 338 R N -0.479 119.608 120.500 -0.689 0.000 2.097 338 R HA -0.242 4.098 4.340 -0.001 0.000 0.236 338 R C 1.683 177.639 176.300 -0.574 0.000 1.135 338 R CA 2.334 57.903 56.100 -0.886 0.000 0.934 338 R CB -0.624 28.950 30.300 -1.210 0.000 0.846 338 R HN 0.461 nan 8.270 nan 0.000 0.431 339 D N -0.184 119.947 120.400 -0.450 0.000 2.149 339 D HA -0.156 4.484 4.640 -0.001 0.000 0.198 339 D C 1.792 177.921 176.300 -0.285 0.000 0.990 339 D CA 1.410 55.235 54.000 -0.293 0.000 0.839 339 D CB -0.126 40.571 40.800 -0.172 0.000 0.948 339 D HN 0.275 nan 8.370 nan 0.000 0.460 340 V N -0.285 119.378 119.914 -0.419 0.000 2.379 340 V HA -0.130 3.989 4.120 -0.001 0.000 0.245 340 V C 2.102 178.061 176.094 -0.224 0.000 1.044 340 V CA 0.998 63.133 62.300 -0.275 0.000 1.036 340 V CB -0.471 31.216 31.823 -0.228 0.000 0.664 340 V HN 0.143 nan 8.190 nan 0.000 0.453 341 I N -0.048 120.281 120.570 -0.401 0.000 2.264 341 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 341 I C 2.594 178.536 176.117 -0.291 0.000 1.111 341 I CA 2.340 63.324 61.300 -0.526 0.000 1.382 341 I CB -0.181 37.457 38.000 -0.603 0.000 1.060 341 I HN 0.311 nan 8.210 nan 0.000 0.418 342 M N -0.363 119.127 119.600 -0.184 0.000 2.618 342 M HA 0.113 4.593 4.480 -0.001 0.000 0.240 342 M C 1.430 177.701 176.300 -0.048 0.000 1.123 342 M CA 0.758 56.010 55.300 -0.082 0.000 1.060 342 M CB 0.283 32.838 32.600 -0.075 0.000 1.535 342 M HN 0.482 nan 8.290 nan 0.000 0.507 343 G N 0.791 109.562 108.800 -0.048 0.000 2.176 343 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.253 343 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.253 343 G C 0.968 175.866 174.900 -0.003 0.000 0.979 343 G CA 0.469 45.568 45.100 -0.002 0.000 0.641 343 G HN 0.438 nan 8.290 nan 0.000 0.530 344 R N -0.711 119.772 120.500 -0.029 0.000 2.153 344 R HA 0.302 4.641 4.340 -0.001 0.000 0.218 344 R C 0.768 177.076 176.300 0.014 0.000 1.072 344 R CA 0.816 56.910 56.100 -0.010 0.000 0.990 344 R CB 0.048 30.333 30.300 -0.025 0.000 0.889 344 R HN 0.422 nan 8.270 nan 0.000 0.452 345 L N 1.801 123.026 121.223 0.003 0.000 2.345 345 L HA 0.403 4.743 4.340 -0.001 0.000 0.274 345 L C -2.420 174.492 176.870 0.070 0.000 0.999 345 L CA -2.288 52.586 54.840 0.057 0.000 0.849 345 L CB 1.923 44.029 42.059 0.079 0.000 1.220 345 L HN -0.189 nan 8.230 nan 0.000 0.422 346 P HA 0.213 nan 4.420 nan 0.000 0.274 346 P C -0.874 176.501 177.300 0.125 0.000 1.237 346 P CA -0.526 62.629 63.100 0.091 0.000 0.793 346 P CB 0.726 32.472 31.700 0.077 0.000 0.977 347 L N 3.324 124.611 121.223 0.107 0.000 2.343 347 L HA 0.490 4.830 4.340 -0.001 0.000 0.275 347 L C -1.542 175.342 176.870 0.024 0.000 1.056 347 L CA -1.839 53.054 54.840 0.090 0.000 0.804 347 L CB -0.402 41.698 42.059 0.068 0.000 1.203 347 L HN 0.409 nan 8.230 nan 0.000 0.440 348 P HA 0.301 nan 4.420 nan 0.000 0.293 348 P C -0.701 176.550 177.300 -0.083 0.000 1.298 348 P CA -0.520 62.551 63.100 -0.049 0.000 0.757 348 P CB 0.258 31.922 31.700 -0.059 0.000 1.262 349 S N -1.315 114.349 115.700 -0.059 0.000 2.624 349 S HA 0.151 4.620 4.470 -0.001 0.000 0.263 349 S C 1.181 175.728 174.600 -0.089 0.000 1.287 349 S CA -0.639 57.528 58.200 -0.057 0.000 0.990 349 S CB 0.800 63.983 63.200 -0.030 0.000 0.950 349 S HN 0.467 nan 8.310 nan 0.000 0.561 350 K N 0.470 120.824 120.400 -0.077 0.000 2.211 350 K HA -0.147 4.173 4.320 -0.001 0.000 0.204 350 K C 1.906 178.464 176.600 -0.070 0.000 1.047 350 K CA 1.488 57.721 56.287 -0.090 0.000 0.935 350 K CB -0.154 32.299 32.500 -0.077 0.000 0.728 350 K HN 0.729 nan 8.250 nan 0.000 0.452 351 E N 0.168 120.341 120.200 -0.046 0.000 2.046 351 E HA -0.165 4.184 4.350 -0.001 0.000 0.190 351 E C 1.778 178.374 176.600 -0.008 0.000 0.982 351 E CA 1.159 57.546 56.400 -0.022 0.000 0.800 351 E CB 0.118 29.811 29.700 -0.012 0.000 0.756 351 E HN 0.416 nan 8.360 nan 0.000 0.449 352 E N 0.457 120.648 120.200 -0.016 0.000 2.152 352 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 352 E C 2.127 178.738 176.600 0.019 0.000 0.983 352 E CA 0.698 57.106 56.400 0.012 0.000 0.818 352 E CB -0.081 29.627 29.700 0.013 0.000 0.758 352 E HN 0.257 nan 8.360 nan 0.000 0.467 353 M N 0.808 120.349 119.600 -0.098 0.000 2.080 353 M HA -0.202 4.277 4.480 -0.001 0.000 0.260 353 M C 2.248 178.621 176.300 0.121 0.000 1.068 353 M CA 1.540 56.759 55.300 -0.135 0.000 1.109 353 M CB -0.217 32.190 32.600 -0.323 0.000 1.342 353 M HN -0.096 nan 8.290 nan 0.000 0.405 354 K N 0.319 120.753 120.400 0.056 0.000 2.057 354 K HA -0.023 4.297 4.320 -0.001 0.000 0.206 354 K C 1.954 178.626 176.600 0.121 0.000 1.050 354 K CA 1.470 57.806 56.287 0.081 0.000 0.935 354 K CB -0.371 32.142 32.500 0.023 0.000 0.715 354 K HN 0.312 nan 8.250 nan 0.000 0.439 355 A N 1.187 124.068 122.820 0.102 0.000 1.877 355 A HA -0.256 4.063 4.320 -0.001 0.000 0.216 355 A C 2.095 179.774 177.584 0.157 0.000 1.186 355 A CA 2.120 54.219 52.037 0.104 0.000 0.620 355 A CB -0.781 18.264 19.000 0.076 0.000 0.822 355 A HN 0.481 nan 8.150 nan 0.000 0.443 356 D N -0.500 120.038 120.400 0.230 0.000 2.117 356 D HA -0.110 4.530 4.640 -0.001 0.000 0.197 356 D C 1.937 178.490 176.300 0.422 0.000 0.987 356 D CA 1.647 55.846 54.000 0.332 0.000 0.829 356 D CB 0.076 41.148 40.800 0.452 0.000 0.961 356 D HN 0.364 nan 8.370 nan 0.000 0.460 357 S N 0.200 116.157 115.700 0.429 0.000 2.402 357 S HA -0.123 4.346 4.470 -0.001 0.000 0.229 357 S C 1.908 176.761 174.600 0.422 0.000 1.021 357 S CA 0.723 59.250 58.200 0.546 0.000 0.974 357 S CB -0.160 63.340 63.200 0.499 0.000 0.800 357 S HN 0.365 nan 8.310 nan 0.000 0.484 358 M N 1.578 121.332 119.600 0.256 0.000 2.132 358 M HA -0.090 4.390 4.480 -0.001 0.000 0.263 358 M C 2.128 178.477 176.300 0.081 0.000 1.065 358 M CA 1.491 56.887 55.300 0.159 0.000 1.122 358 M CB -0.357 32.305 32.600 0.103 0.000 1.365 358 M HN 0.342 nan 8.290 nan 0.000 0.411 359 A N -0.117 122.734 122.820 0.052 0.000 1.883 359 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 359 A C 1.691 179.147 177.584 -0.214 0.000 1.186 359 A CA 1.851 53.837 52.037 -0.085 0.000 0.624 359 A CB -1.563 17.368 19.000 -0.116 0.000 0.822 359 A HN 0.812 nan 8.150 nan 0.000 0.444 360 W N -0.497 120.611 121.300 -0.320 0.000 2.374 360 W HA -0.118 4.541 4.660 -0.001 0.000 0.288 360 W C 2.470 178.630 176.519 -0.598 0.000 1.218 360 W CA 1.681 58.614 57.345 -0.686 0.000 1.245 360 W CB -0.092 28.392 29.460 -1.627 0.000 1.126 360 W HN 0.363 nan 8.180 nan 0.000 0.545 361 R N 1.061 121.486 120.500 -0.127 0.000 2.093 361 R HA -0.080 4.259 4.340 -0.001 0.000 0.224 361 R C 1.641 177.940 176.300 -0.001 0.000 1.101 361 R CA 1.833 57.971 56.100 0.064 0.000 0.979 361 R CB -0.725 29.728 30.300 0.255 0.000 0.877 361 R HN 0.178 nan 8.270 nan 0.000 0.441 362 E N 0.088 120.267 120.200 -0.035 0.000 2.058 362 E HA -0.244 4.106 4.350 -0.001 0.000 0.194 362 E C 1.727 178.271 176.600 -0.094 0.000 0.997 362 E CA 1.725 58.092 56.400 -0.056 0.000 0.801 362 E CB -0.080 29.582 29.700 -0.063 0.000 0.746 362 E HN 0.162 nan 8.360 nan 0.000 0.450 363 K N 1.219 121.539 120.400 -0.133 0.000 2.097 363 K HA -0.158 4.162 4.320 -0.001 0.000 0.205 363 K C 1.950 178.412 176.600 -0.230 0.000 1.050 363 K CA 1.201 57.399 56.287 -0.149 0.000 0.938 363 K CB 0.037 32.451 32.500 -0.144 0.000 0.718 363 K HN 0.014 nan 8.250 nan 0.000 0.442 364 E N 0.273 120.303 120.200 -0.284 0.000 2.130 364 E HA -0.208 4.142 4.350 -0.001 0.000 0.196 364 E C 1.715 178.180 176.600 -0.225 0.000 0.998 364 E CA 1.302 57.446 56.400 -0.427 0.000 0.806 364 E CB -0.040 29.556 29.700 -0.174 0.000 0.738 364 E HN 0.369 nan 8.360 nan 0.000 0.459 365 L N -0.123 121.026 121.223 -0.123 0.000 2.217 365 L HA -0.094 4.246 4.340 -0.001 0.000 0.211 365 L C 2.534 179.354 176.870 -0.083 0.000 1.107 365 L CA 0.894 55.690 54.840 -0.073 0.000 0.783 365 L CB -0.270 41.766 42.059 -0.038 0.000 0.919 365 L HN 0.084 nan 8.230 nan 0.000 0.442 366 T N 0.335 114.826 114.554 -0.106 0.000 2.822 366 T HA -0.105 4.245 4.350 -0.001 0.000 0.270 366 T C 0.714 175.350 174.700 -0.106 0.000 1.064 366 T CA 0.699 62.739 62.100 -0.101 0.000 1.131 366 T CB -0.191 68.609 68.868 -0.112 0.000 0.858 366 T HN -0.127 nan 8.240 nan 0.000 0.483 367 L N 1.641 122.782 121.223 -0.137 0.000 2.360 367 L HA 0.165 4.504 4.340 -0.001 0.000 0.276 367 L C 1.044 177.859 176.870 -0.091 0.000 1.121 367 L CA 0.327 55.083 54.840 -0.139 0.000 0.845 367 L CB 1.055 42.994 42.059 -0.200 0.000 1.143 367 L HN -0.025 nan 8.230 nan 0.000 0.452 368 V N 0.055 119.917 119.914 -0.087 0.000 3.090 368 V HA 0.161 4.281 4.120 -0.001 0.000 0.237 368 V C 0.810 176.867 176.094 -0.062 0.000 1.209 368 V CA 0.638 62.901 62.300 -0.062 0.000 1.209 368 V CB 0.253 32.041 31.823 -0.058 0.000 0.971 368 V HN 0.807 nan 8.190 nan 0.000 0.477 369 T N -1.525 112.970 114.554 -0.099 0.000 2.902 369 T HA 0.711 5.060 4.350 -0.001 0.000 0.283 369 T C 1.250 175.845 174.700 -0.175 0.000 1.009 369 T CA 0.169 62.202 62.100 -0.111 0.000 1.051 369 T CB 2.027 70.822 68.868 -0.121 0.000 0.999 369 T HN 0.304 nan 8.240 nan 0.000 0.474 370 A N 1.439 124.179 122.820 -0.134 0.000 1.940 370 A HA -0.233 4.087 4.320 -0.001 0.000 0.221 370 A C 2.214 179.389 177.584 -0.681 0.000 1.190 370 A CA 2.495 54.382 52.037 -0.250 0.000 0.647 370 A CB -1.297 17.709 19.000 0.011 0.000 0.821 370 A HN 1.087 nan 8.150 nan 0.000 0.457 371 E N -0.105 119.767 120.200 -0.546 0.000 2.085 371 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 371 E C 1.839 177.915 176.600 -0.874 0.000 0.994 371 E CA 1.735 57.623 56.400 -0.854 0.000 0.801 371 E CB -0.262 29.250 29.700 -0.313 0.000 0.743 371 E HN 0.746 nan 8.360 nan 0.000 0.453 372 E N -0.283 119.624 120.200 -0.488 0.000 2.150 372 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 372 E C 2.110 178.511 176.600 -0.332 0.000 0.985 372 E CA 1.268 57.473 56.400 -0.325 0.000 0.814 372 E CB -0.062 29.516 29.700 -0.203 0.000 0.752 372 E HN 0.414 nan 8.360 nan 0.000 0.466 373 M N 0.065 119.384 119.600 -0.468 0.000 2.062 373 M HA -0.145 4.335 4.480 -0.001 0.000 0.259 373 M C 2.409 178.433 176.300 -0.460 0.000 1.076 373 M CA 1.548 56.619 55.300 -0.381 0.000 1.122 373 M CB -0.546 31.857 32.600 -0.328 0.000 1.312 373 M HN 0.248 nan 8.290 nan 0.000 0.412 374 Y N -0.261 119.493 120.300 -0.911 0.000 2.315 374 Y HA -0.091 4.458 4.550 -0.001 0.000 0.288 374 Y C 2.084 177.950 175.900 -0.057 0.000 1.154 374 Y CA 1.383 59.110 58.100 -0.621 0.000 1.229 374 Y CB -2.209 35.684 38.460 -0.946 0.000 0.980 374 Y HN 0.114 nan 8.280 nan 0.000 0.540 375 T N 0.202 114.670 114.554 -0.143 0.000 2.821 375 T HA -0.208 4.141 4.350 -0.001 0.000 0.267 375 T C 1.466 176.249 174.700 0.137 0.000 1.046 375 T CA 1.560 63.707 62.100 0.078 0.000 1.139 375 T CB -0.711 68.132 68.868 -0.043 0.000 0.871 375 T HN 0.606 nan 8.240 nan 0.000 0.454 376 Y N 1.841 122.134 120.300 -0.011 0.000 2.128 376 Y HA -0.212 4.337 4.550 -0.001 0.000 0.284 376 Y C 2.715 178.743 175.900 0.213 0.000 1.154 376 Y CA 1.761 59.905 58.100 0.074 0.000 1.149 376 Y CB -0.445 38.043 38.460 0.046 0.000 0.976 376 Y HN 0.142 nan 8.280 nan 0.000 0.505 377 Q N -0.293 119.691 119.800 0.306 0.000 2.135 377 Q HA -0.145 4.195 4.340 -0.001 0.000 0.204 377 Q C 2.417 178.440 176.000 0.039 0.000 0.981 377 Q CA 1.813 57.782 55.803 0.276 0.000 0.856 377 Q CB -0.653 28.369 28.738 0.472 0.000 0.902 377 Q HN 0.661 nan 8.270 nan 0.000 0.425 378 G N 0.329 109.139 108.800 0.016 0.000 2.418 378 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.217 378 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.217 378 G C 0.955 175.807 174.900 -0.081 0.000 1.158 378 G CA 0.994 46.014 45.100 -0.132 0.000 0.771 378 G HN 0.348 nan 8.290 nan 0.000 0.545 379 D N -0.668 119.737 120.400 0.008 0.000 2.182 379 D HA -0.131 4.509 4.640 -0.001 0.000 0.201 379 D C 1.902 178.272 176.300 0.116 0.000 0.986 379 D CA 0.852 54.870 54.000 0.030 0.000 0.847 379 D CB -0.225 40.582 40.800 0.011 0.000 0.942 379 D HN 0.407 nan 8.370 nan 0.000 0.467 380 Y N 1.241 121.510 120.300 -0.051 0.000 2.153 380 Y HA -0.068 4.482 4.550 -0.001 0.000 0.289 380 Y C 2.148 177.940 175.900 -0.181 0.000 1.127 380 Y CA 1.007 59.008 58.100 -0.164 0.000 1.131 380 Y CB -0.638 37.651 38.460 -0.286 0.000 0.995 380 Y HN -0.119 nan 8.280 nan 0.000 0.505 381 I N 0.390 120.677 120.570 -0.472 0.000 2.208 381 I HA -0.325 3.844 4.170 -0.001 0.000 0.245 381 I C 2.485 178.381 176.117 -0.369 0.000 1.097 381 I CA 1.779 62.758 61.300 -0.535 0.000 1.363 381 I CB -0.461 37.279 38.000 -0.432 0.000 1.051 381 I HN 0.271 nan 8.210 nan 0.000 0.413 382 Q N 1.325 120.966 119.800 -0.266 0.000 2.112 382 Q HA -0.273 4.066 4.340 -0.001 0.000 0.206 382 Q C 1.943 177.853 176.000 -0.149 0.000 0.987 382 Q CA 1.994 57.676 55.803 -0.201 0.000 0.858 382 Q CB -0.455 28.205 28.738 -0.130 0.000 0.905 382 Q HN 0.416 nan 8.270 nan 0.000 0.420 383 N N -0.629 117.999 118.700 -0.119 0.000 2.104 383 N HA -0.158 4.582 4.740 -0.001 0.000 0.190 383 N C 1.710 177.127 175.510 -0.156 0.000 1.024 383 N CA 1.475 54.476 53.050 -0.080 0.000 0.853 383 N CB -0.099 38.393 38.487 0.009 0.000 1.008 383 N HN 0.342 nan 8.380 nan 0.000 0.424 384 L N 1.201 122.257 121.223 -0.279 0.000 2.056 384 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 384 L C 2.427 179.224 176.870 -0.122 0.000 1.078 384 L CA 0.897 55.571 54.840 -0.277 0.000 0.749 384 L CB -0.430 41.385 42.059 -0.407 0.000 0.901 384 L HN 0.262 nan 8.230 nan 0.000 0.433 385 I N -3.711 116.786 120.570 -0.121 0.000 2.928 385 I HA -0.100 4.069 4.170 -0.001 0.000 0.266 385 I C 1.269 177.392 176.117 0.010 0.000 1.234 385 I CA 0.942 62.229 61.300 -0.022 0.000 1.483 385 I CB -0.416 37.592 38.000 0.013 0.000 1.097 385 I HN 0.071 nan 8.210 nan 0.000 0.455 386 D N 1.289 121.676 120.400 -0.023 0.000 2.347 386 D HA 0.031 4.671 4.640 -0.001 0.000 0.215 386 D C 1.993 178.315 176.300 0.036 0.000 0.976 386 D CA 1.057 55.057 54.000 0.000 0.000 0.884 386 D CB 0.152 40.944 40.800 -0.014 0.000 0.915 386 D HN 0.478 nan 8.370 nan 0.000 0.526 387 M N -0.560 119.074 119.600 0.057 0.000 2.414 387 M HA 0.077 4.556 4.480 -0.001 0.000 0.251 387 M C 0.610 176.994 176.300 0.141 0.000 1.116 387 M CA 0.327 55.690 55.300 0.104 0.000 1.056 387 M CB 0.721 33.403 32.600 0.135 0.000 1.388 387 M HN -0.095 nan 8.290 nan 0.000 0.487 388 T N -3.164 111.482 114.554 0.152 0.000 2.907 388 T HA 0.276 4.625 4.350 -0.001 0.000 0.290 388 T C 0.107 174.924 174.700 0.195 0.000 1.066 388 T CA -0.761 61.463 62.100 0.207 0.000 1.012 388 T CB 1.690 70.753 68.868 0.324 0.000 1.184 388 T HN 0.152 nan 8.240 nan 0.000 0.522 389 D N -0.649 119.900 120.400 0.247 0.000 2.324 389 D HA -0.013 4.626 4.640 -0.001 0.000 0.235 389 D C 0.149 176.551 176.300 0.169 0.000 1.095 389 D CA -0.421 53.695 54.000 0.192 0.000 0.871 389 D CB -0.872 40.034 40.800 0.177 0.000 0.906 389 D HN 0.539 nan 8.370 nan 0.000 0.522 390 Y N 2.076 122.337 120.300 -0.064 0.000 2.810 390 Y HA 0.122 4.672 4.550 -0.001 0.000 0.332 390 Y C -1.918 173.894 175.900 -0.146 0.000 1.243 390 Y CA -1.857 55.995 58.100 -0.414 0.000 1.537 390 Y CB 0.253 38.358 38.460 -0.591 0.000 1.265 390 Y HN -0.060 nan 8.280 nan 0.000 0.572 391 P HA 0.014 nan 4.420 nan 0.000 0.264 391 P C -1.137 176.135 177.300 -0.047 0.000 1.193 391 P CA 0.089 63.050 63.100 -0.232 0.000 0.763 391 P CB 0.406 31.918 31.700 -0.313 0.000 0.810 392 S N 3.861 119.567 115.700 0.010 0.000 2.400 392 S HA 0.463 4.932 4.470 -0.001 0.000 0.295 392 S C 0.264 174.885 174.600 0.034 0.000 1.113 392 S CA -0.693 57.514 58.200 0.012 0.000 1.064 392 S CB -0.752 62.416 63.200 -0.053 0.000 0.990 392 S HN 0.308 nan 8.310 nan 0.000 0.502 393 F N 0.277 120.236 119.950 0.015 0.000 2.373 393 F HA 0.538 5.064 4.527 -0.001 0.000 0.302 393 F C 0.470 176.295 175.800 0.042 0.000 1.247 393 F CA -1.644 56.371 58.000 0.024 0.000 1.169 393 F CB 0.024 39.050 39.000 0.045 0.000 1.309 393 F HN 0.385 nan 8.300 nan 0.000 0.537 394 D N 0.729 121.201 120.400 0.120 0.000 2.422 394 D HA 0.167 4.806 4.640 -0.001 0.000 0.227 394 D C 0.884 177.210 176.300 0.044 0.000 1.190 394 D CA 0.063 54.083 54.000 0.033 0.000 0.905 394 D CB 0.476 41.330 40.800 0.090 0.000 1.034 394 D HN 0.595 nan 8.370 nan 0.000 0.507 395 I N 5.626 126.136 120.570 -0.099 0.000 2.252 395 I HA -0.098 4.071 4.170 -0.001 0.000 0.245 395 I C -0.920 175.289 176.117 0.154 0.000 1.102 395 I CA 0.625 61.935 61.300 0.017 0.000 1.385 395 I CB -0.446 37.484 38.000 -0.116 0.000 1.064 395 I HN 0.379 nan 8.210 nan 0.000 0.414 396 P HA -0.151 nan 4.420 nan 0.000 0.217 396 P C 1.434 178.811 177.300 0.129 0.000 1.150 396 P CA 1.688 64.860 63.100 0.119 0.000 0.832 396 P CB -0.049 31.694 31.700 0.072 0.000 0.787 397 A N -0.867 122.017 122.820 0.108 0.000 2.019 397 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 397 A C 2.031 179.663 177.584 0.081 0.000 1.164 397 A CA 2.176 54.267 52.037 0.092 0.000 0.644 397 A CB -1.750 17.300 19.000 0.083 0.000 0.805 397 A HN 0.210 nan 8.150 nan 0.000 0.449 398 T N 0.298 114.930 114.554 0.129 0.000 2.942 398 T HA -0.087 4.263 4.350 -0.001 0.000 0.265 398 T C 1.703 176.425 174.700 0.037 0.000 1.062 398 T CA 1.060 63.188 62.100 0.047 0.000 1.139 398 T CB -0.353 68.654 68.868 0.231 0.000 0.883 398 T HN 0.452 nan 8.240 nan 0.000 0.468 399 N N 1.466 120.315 118.700 0.249 0.000 2.104 399 N HA -0.072 4.667 4.740 -0.001 0.000 0.190 399 N C 1.805 177.435 175.510 0.200 0.000 1.024 399 N CA 0.991 54.241 53.050 0.334 0.000 0.853 399 N CB -0.204 38.541 38.487 0.430 0.000 1.008 399 N HN 0.207 nan 8.380 nan 0.000 0.424 400 K N 0.521 121.003 120.400 0.136 0.000 2.057 400 K HA 0.013 4.332 4.320 -0.001 0.000 0.207 400 K C 2.086 178.708 176.600 0.037 0.000 1.049 400 K CA 1.048 57.393 56.287 0.096 0.000 0.931 400 K CB -1.200 31.345 32.500 0.074 0.000 0.714 400 K HN 0.262 nan 8.250 nan 0.000 0.440 401 T N 1.028 115.546 114.554 -0.059 0.000 2.746 401 T HA -0.086 4.264 4.350 -0.001 0.000 0.267 401 T C 1.738 176.288 174.700 -0.250 0.000 1.039 401 T CA 1.138 63.123 62.100 -0.192 0.000 1.142 401 T CB -0.366 68.284 68.868 -0.364 0.000 0.866 401 T HN -0.009 nan 8.240 nan 0.000 0.444 402 F N 1.072 120.859 119.950 -0.272 0.000 2.095 402 F HA -0.001 4.526 4.527 -0.001 0.000 0.298 402 F C 2.166 177.937 175.800 -0.048 0.000 1.104 402 F CA 0.345 58.163 58.000 -0.304 0.000 1.232 402 F CB -1.009 37.373 39.000 -1.029 0.000 0.987 402 F HN 0.048 nan 8.300 nan 0.000 0.475 403 L N 0.421 121.736 121.223 0.154 0.000 2.043 403 L HA -0.230 4.110 4.340 -0.001 0.000 0.212 403 L C 2.125 179.122 176.870 0.211 0.000 1.075 403 L CA 1.921 56.927 54.840 0.277 0.000 0.752 403 L CB -0.825 41.389 42.059 0.259 0.000 0.891 403 L HN 0.197 nan 8.230 nan 0.000 0.432 404 E N -1.503 118.753 120.200 0.094 0.000 2.051 404 E HA -0.285 4.065 4.350 -0.001 0.000 0.192 404 E C 1.840 178.386 176.600 -0.090 0.000 0.991 404 E CA 1.461 57.831 56.400 -0.050 0.000 0.799 404 E CB -0.537 29.200 29.700 0.060 0.000 0.748 404 E HN 0.711 nan 8.360 nan 0.000 0.449 405 W N 2.575 123.837 121.300 -0.064 0.000 2.318 405 W HA -0.227 4.433 4.660 -0.001 0.000 0.313 405 W C 1.899 178.466 176.519 0.080 0.000 1.221 405 W CA 1.359 58.745 57.345 0.069 0.000 1.266 405 W CB -0.088 29.373 29.460 0.002 0.000 1.150 405 W HN -0.189 nan 8.180 nan 0.000 0.496 406 K N -0.176 120.150 120.400 -0.123 0.000 2.044 406 K HA -0.235 4.084 4.320 -0.001 0.000 0.210 406 K C 2.070 178.531 176.600 -0.233 0.000 1.049 406 K CA 2.097 58.198 56.287 -0.310 0.000 0.927 406 K CB -1.364 31.116 32.500 -0.033 0.000 0.713 406 K HN 0.456 nan 8.250 nan 0.000 0.443 407 H N -0.563 118.400 119.070 -0.178 0.000 2.321 407 H HA -0.090 4.466 4.556 -0.001 0.000 0.300 407 H C 2.181 177.457 175.328 -0.086 0.000 1.087 407 H CA 1.718 57.685 56.048 -0.135 0.000 1.319 407 H CB -0.152 29.528 29.762 -0.137 0.000 1.379 407 H HN 0.528 nan 8.280 nan 0.000 0.501 408 H N 0.502 119.591 119.070 0.032 0.000 2.422 408 H HA -0.089 4.467 4.556 -0.001 0.000 0.298 408 H C 2.319 177.595 175.328 -0.086 0.000 1.098 408 H CA 0.789 56.786 56.048 -0.085 0.000 1.315 408 H CB 0.272 29.914 29.762 -0.199 0.000 1.382 408 H HN 0.234 nan 8.280 nan 0.000 0.523 409 K N 0.869 121.188 120.400 -0.135 0.000 2.057 409 K HA -0.093 4.226 4.320 -0.001 0.000 0.206 409 K C 2.074 178.531 176.600 -0.238 0.000 1.050 409 K CA 0.926 56.965 56.287 -0.412 0.000 0.935 409 K CB 0.085 32.093 32.500 -0.820 0.000 0.715 409 K HN 0.248 nan 8.250 nan 0.000 0.439 410 K N 1.080 121.429 120.400 -0.085 0.000 2.026 410 K HA -0.184 4.136 4.320 -0.001 0.000 0.208 410 K C 2.047 178.623 176.600 -0.039 0.000 1.048 410 K CA 1.583 57.859 56.287 -0.018 0.000 0.929 410 K CB -0.091 32.330 32.500 -0.132 0.000 0.713 410 K HN 0.211 nan 8.250 nan 0.000 0.439 411 E N 0.431 120.625 120.200 -0.010 0.000 2.033 411 E HA -0.166 4.184 4.350 -0.001 0.000 0.199 411 E C 0.621 177.218 176.600 -0.006 0.000 1.011 411 E CA 0.920 57.332 56.400 0.019 0.000 0.815 411 E CB 0.010 29.765 29.700 0.092 0.000 0.755 411 E HN 0.096 nan 8.360 nan 0.000 0.451 412 N N -0.778 117.920 118.700 -0.003 0.000 2.616 412 N HA 0.025 4.764 4.740 -0.001 0.000 0.281 412 N C -0.494 174.986 175.510 -0.049 0.000 1.145 412 N CA -0.212 52.819 53.050 -0.032 0.000 0.919 412 N CB 1.175 39.679 38.487 0.028 0.000 1.509 412 N HN -0.049 nan 8.380 nan 0.000 0.537 413 I N 2.936 123.380 120.570 -0.211 0.000 2.916 413 I HA 0.053 4.223 4.170 -0.001 0.000 0.267 413 I C 1.197 177.298 176.117 -0.027 0.000 1.263 413 I CA 1.191 62.298 61.300 -0.321 0.000 1.471 413 I CB 0.142 37.681 38.000 -0.768 0.000 1.089 413 I HN 0.608 nan 8.210 nan 0.000 0.468 414 M N -1.014 118.592 119.600 0.010 0.000 2.371 414 M HA 0.213 4.693 4.480 -0.001 0.000 0.246 414 M C 1.241 177.575 176.300 0.057 0.000 1.103 414 M CA 0.665 56.015 55.300 0.084 0.000 1.010 414 M CB -0.712 32.014 32.600 0.210 0.000 1.457 414 M HN 0.417 nan 8.290 nan 0.000 0.486 415 T N -3.401 111.177 114.554 0.040 0.000 3.275 415 T HA 0.147 4.497 4.350 -0.001 0.000 0.298 415 T C 0.949 175.675 174.700 0.044 0.000 0.988 415 T CA -0.528 61.586 62.100 0.024 0.000 0.936 415 T CB -0.998 67.915 68.868 0.076 0.000 1.159 415 T HN 0.223 nan 8.240 nan 0.000 0.519 416 F N 1.572 121.475 119.950 -0.079 0.000 2.407 416 F HA 0.381 4.907 4.527 -0.001 0.000 0.299 416 F C 1.967 177.690 175.800 -0.129 0.000 1.097 416 F CA -0.056 57.940 58.000 -0.007 0.000 1.422 416 F CB -0.345 38.621 39.000 -0.057 0.000 1.067 416 F HN -0.001 nan 8.300 nan 0.000 0.539 417 R N 0.592 120.369 120.500 -1.206 0.000 2.323 417 R HA -0.024 4.315 4.340 -0.001 0.000 0.198 417 R C 0.341 176.421 176.300 -0.368 0.000 0.988 417 R CA 0.606 55.876 56.100 -1.384 0.000 1.041 417 R CB -0.375 29.123 30.300 -1.337 0.000 0.926 417 R HN 0.367 nan 8.270 nan 0.000 0.476 418 D N -0.531 119.796 120.400 -0.122 0.000 2.340 418 D HA 0.058 4.697 4.640 -0.001 0.000 0.217 418 D C 0.319 176.563 176.300 -0.093 0.000 1.081 418 D CA 0.340 54.329 54.000 -0.018 0.000 0.842 418 D CB 0.340 41.099 40.800 -0.067 0.000 0.934 418 D HN 0.261 nan 8.370 nan 0.000 0.511 419 H N -0.291 118.782 119.070 0.005 0.000 2.570 419 H HA 0.518 5.074 4.556 -0.001 0.000 0.342 419 H C -0.061 175.194 175.328 -0.121 0.000 1.245 419 H CA -0.283 55.693 56.048 -0.121 0.000 1.318 419 H CB 1.674 31.247 29.762 -0.316 0.000 1.694 419 H HN -0.192 nan 8.280 nan 0.000 0.592 420 S N -0.006 115.525 115.700 -0.281 0.000 2.549 420 S HA 0.513 4.982 4.470 -0.001 0.000 0.280 420 S C -1.524 172.730 174.600 -0.577 0.000 1.109 420 S CA -0.708 57.306 58.200 -0.310 0.000 0.905 420 S CB 1.400 64.532 63.200 -0.114 0.000 1.081 420 S HN 0.417 nan 8.310 nan 0.000 0.477 421 Y N 0.293 120.610 120.300 0.029 0.000 2.609 421 Y HA 0.610 5.160 4.550 -0.001 0.000 0.342 421 Y C 0.064 175.936 175.900 -0.046 0.000 1.058 421 Y CA -1.278 56.822 58.100 -0.000 0.000 1.055 421 Y CB 1.237 39.667 38.460 -0.050 0.000 1.292 421 Y HN 0.622 nan 8.280 nan 0.000 0.476 422 R N 0.833 121.408 120.500 0.125 0.000 2.368 422 R HA 0.546 4.886 4.340 -0.001 0.000 0.302 422 R C -0.206 176.108 176.300 0.023 0.000 1.002 422 R CA -0.465 55.666 56.100 0.051 0.000 0.929 422 R CB 1.432 31.760 30.300 0.047 0.000 1.073 422 R HN 0.730 nan 8.270 nan 0.000 0.464 423 S N 3.348 119.052 115.700 0.008 0.000 2.549 423 S HA 0.042 4.512 4.470 -0.001 0.000 0.286 423 S C 1.040 175.652 174.600 0.020 0.000 1.314 423 S CA -0.626 57.578 58.200 0.008 0.000 1.062 423 S CB 0.420 63.640 63.200 0.032 0.000 0.865 423 S HN 0.614 nan 8.310 nan 0.000 0.498 424 L N 4.752 125.986 121.223 0.017 0.000 2.592 424 L HA 0.174 4.514 4.340 -0.001 0.000 0.227 424 L C 1.518 178.430 176.870 0.070 0.000 1.127 424 L CA 0.658 55.532 54.840 0.056 0.000 0.884 424 L CB -0.974 41.141 42.059 0.093 0.000 1.065 424 L HN 0.705 nan 8.230 nan 0.000 0.457 425 M N -0.989 118.634 119.600 0.039 0.000 2.718 425 M HA 0.093 4.573 4.480 -0.001 0.000 0.259 425 M C 2.007 178.326 176.300 0.032 0.000 1.240 425 M CA 1.354 56.673 55.300 0.032 0.000 1.210 425 M CB -1.034 31.566 32.600 -0.000 0.000 1.281 425 M HN 0.264 nan 8.290 nan 0.000 0.515 426 T N -3.207 111.368 114.554 0.033 0.000 3.023 426 T HA 0.427 4.777 4.350 -0.001 0.000 0.249 426 T C 1.561 176.278 174.700 0.029 0.000 1.050 426 T CA 0.984 63.102 62.100 0.030 0.000 1.088 426 T CB 0.456 69.344 68.868 0.035 0.000 0.946 426 T HN 0.503 nan 8.240 nan 0.000 0.480 427 G N 1.530 110.348 108.800 0.030 0.000 2.234 427 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.235 427 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.235 427 G C 0.315 175.229 174.900 0.023 0.000 0.997 427 G CA -0.005 45.111 45.100 0.027 0.000 0.623 427 G HN 0.806 nan 8.290 nan 0.000 0.514 428 T N 1.692 116.259 114.554 0.021 0.000 2.933 428 T HA 0.367 4.717 4.350 -0.001 0.000 0.306 428 T C 0.467 175.171 174.700 0.008 0.000 1.045 428 T CA 0.986 63.095 62.100 0.014 0.000 1.143 428 T CB 1.315 70.193 68.868 0.017 0.000 1.003 428 T HN 0.614 nan 8.240 nan 0.000 0.540 429 M N 2.934 122.535 119.600 0.003 0.000 2.314 429 M HA 0.581 5.060 4.480 -0.001 0.000 0.342 429 M C -0.054 176.234 176.300 -0.020 0.000 1.171 429 M CA -0.463 54.835 55.300 -0.003 0.000 1.098 429 M CB 0.687 33.287 32.600 -0.001 0.000 1.559 429 M HN 0.722 nan 8.290 nan 0.000 0.459 430 A N 6.293 129.095 122.820 -0.030 0.000 2.363 430 A HA 0.676 4.995 4.320 -0.001 0.000 0.270 430 A C -2.452 175.107 177.584 -0.041 0.000 1.121 430 A CA -1.315 50.691 52.037 -0.050 0.000 0.800 430 A CB -0.775 18.187 19.000 -0.064 0.000 1.052 430 A HN 0.694 nan 8.150 nan 0.000 0.493 431 P HA 0.143 nan 4.420 nan 0.000 0.272 431 P C -0.418 176.868 177.300 -0.023 0.000 1.240 431 P CA -0.438 62.641 63.100 -0.034 0.000 0.791 431 P CB 0.546 32.223 31.700 -0.039 0.000 0.978 432 K N 0.812 121.199 120.400 -0.023 0.000 2.414 432 K HA -0.012 4.307 4.320 -0.001 0.000 0.272 432 K C 0.516 177.128 176.600 0.019 0.000 0.993 432 K CA -0.030 56.253 56.287 -0.006 0.000 0.964 432 K CB -0.020 32.463 32.500 -0.029 0.000 0.925 432 K HN 0.524 nan 8.250 nan 0.000 0.487 433 H N 1.193 120.220 119.070 -0.072 0.000 2.671 433 H HA 0.020 4.576 4.556 -0.001 0.000 0.372 433 H C 0.756 176.008 175.328 -0.126 0.000 1.227 433 H CA 0.389 56.335 56.048 -0.170 0.000 1.426 433 H CB 0.800 30.471 29.762 -0.152 0.000 1.480 433 H HN 0.732 nan 8.280 nan 0.000 0.611 434 H N -0.667 117.884 119.070 -0.865 0.000 2.559 434 H HA 0.212 4.767 4.556 -0.001 0.000 0.273 434 H C -0.493 174.618 175.328 -0.361 0.000 1.000 434 H CA 0.511 56.234 56.048 -0.542 0.000 1.195 434 H CB -0.022 29.441 29.762 -0.497 0.000 1.368 434 H HN 0.314 nan 8.280 nan 0.000 0.592 435 T N 1.176 115.556 114.554 -0.289 0.000 2.993 435 T HA 0.336 4.685 4.350 -0.001 0.000 0.312 435 T C -2.900 171.895 174.700 0.158 0.000 1.115 435 T CA -1.474 60.659 62.100 0.055 0.000 1.027 435 T CB 2.391 71.361 68.868 0.170 0.000 1.116 435 T HN -0.075 nan 8.240 nan 0.000 0.464 436 P HA 0.094 nan 4.420 nan 0.000 0.269 436 P C 0.084 177.442 177.300 0.097 0.000 1.209 436 P CA -0.424 62.735 63.100 0.098 0.000 0.776 436 P CB 0.658 32.378 31.700 0.034 0.000 0.876 437 W N 4.429 125.689 121.300 -0.068 0.000 2.318 437 W HA -0.219 4.440 4.660 -0.001 0.000 0.313 437 W C 1.728 178.099 176.519 -0.247 0.000 1.221 437 W CA 1.283 58.467 57.345 -0.268 0.000 1.266 437 W CB -0.796 28.395 29.460 -0.448 0.000 1.150 437 W HN 0.329 nan 8.180 nan 0.000 0.496 438 I N 0.715 121.104 120.570 -0.302 0.000 2.700 438 I HA -0.249 3.921 4.170 -0.001 0.000 0.261 438 I C 1.403 177.206 176.117 -0.524 0.000 1.219 438 I CA 2.072 63.054 61.300 -0.529 0.000 1.463 438 I CB -0.360 37.562 38.000 -0.131 0.000 1.092 438 I HN -0.034 nan 8.210 nan 0.000 0.452 439 D N 0.505 120.707 120.400 -0.330 0.000 2.423 439 D HA 0.253 4.892 4.640 -0.001 0.000 0.208 439 D C 1.082 177.279 176.300 -0.172 0.000 1.068 439 D CA 0.422 54.284 54.000 -0.230 0.000 0.860 439 D CB 0.293 41.027 40.800 -0.109 0.000 0.992 439 D HN 0.307 nan 8.370 nan 0.000 0.504 440 A N 1.519 124.262 122.820 -0.129 0.000 2.981 440 A HA 0.102 4.422 4.320 -0.001 0.000 0.280 440 A C 1.118 178.715 177.584 0.021 0.000 1.797 440 A CA -0.113 51.978 52.037 0.091 0.000 1.456 440 A CB -0.580 18.675 19.000 0.425 0.000 1.057 440 A HN 0.012 nan 8.150 nan 0.000 0.602 441 L N 0.274 121.462 121.223 -0.060 0.000 2.465 441 L HA 0.021 4.361 4.340 -0.001 0.000 0.224 441 L C 0.650 177.614 176.870 0.157 0.000 1.145 441 L CA 1.120 55.911 54.840 -0.082 0.000 0.834 441 L CB -0.351 41.613 42.059 -0.158 0.000 0.944 441 L HN 0.548 nan 8.230 nan 0.000 0.451 442 D N -0.522 120.018 120.400 0.234 0.000 2.373 442 D HA 0.056 4.695 4.640 -0.001 0.000 0.227 442 D C 0.555 177.080 176.300 0.374 0.000 1.091 442 D CA -0.247 53.922 54.000 0.283 0.000 0.840 442 D CB 1.073 42.005 40.800 0.220 0.000 1.060 442 D HN 0.155 nan 8.370 nan 0.000 0.502 443 D N 1.210 121.863 120.400 0.422 0.000 2.363 443 D HA -0.091 4.549 4.640 -0.001 0.000 0.226 443 D C 0.561 176.984 176.300 0.206 0.000 1.020 443 D CA -0.086 54.155 54.000 0.401 0.000 0.892 443 D CB -0.284 40.792 40.800 0.460 0.000 0.900 443 D HN 0.201 nan 8.370 nan 0.000 0.531 444 S N 0.373 116.194 115.700 0.202 0.000 2.585 444 S HA 0.089 4.558 4.470 -0.001 0.000 0.273 444 S C 1.266 175.966 174.600 0.168 0.000 1.339 444 S CA -0.844 57.455 58.200 0.165 0.000 1.028 444 S CB 1.279 64.576 63.200 0.161 0.000 0.906 444 S HN 0.119 nan 8.310 nan 0.000 0.528 445 L N 1.757 123.081 121.223 0.168 0.000 2.083 445 L HA 0.019 4.359 4.340 -0.001 0.000 0.209 445 L C 2.185 179.184 176.870 0.215 0.000 1.083 445 L CA 2.158 57.113 54.840 0.190 0.000 0.752 445 L CB -2.040 40.150 42.059 0.217 0.000 0.899 445 L HN 1.043 nan 8.230 nan 0.000 0.433 446 E N -0.121 120.189 120.200 0.183 0.000 2.058 446 E HA -0.232 4.118 4.350 -0.001 0.000 0.194 446 E C 2.075 178.775 176.600 0.166 0.000 0.997 446 E CA 1.531 58.026 56.400 0.158 0.000 0.801 446 E CB -0.036 29.741 29.700 0.129 0.000 0.746 446 E HN 0.654 nan 8.360 nan 0.000 0.450 447 A N 0.203 123.137 122.820 0.190 0.000 1.902 447 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 447 A C 2.023 179.813 177.584 0.342 0.000 1.181 447 A CA 1.410 53.582 52.037 0.225 0.000 0.623 447 A CB -0.909 18.232 19.000 0.235 0.000 0.818 447 A HN 0.528 nan 8.150 nan 0.000 0.443 448 Y N 0.072 120.479 120.300 0.178 0.000 2.274 448 Y HA -0.074 4.476 4.550 -0.001 0.000 0.290 448 Y C 1.765 177.784 175.900 0.198 0.000 1.145 448 Y CA 1.790 59.977 58.100 0.143 0.000 1.203 448 Y CB -0.031 38.354 38.460 -0.126 0.000 0.984 448 Y HN 0.213 nan 8.280 nan 0.000 0.533 449 L N -0.510 120.837 121.223 0.208 0.000 2.554 449 L HA 0.082 4.422 4.340 -0.001 0.000 0.225 449 L C 1.400 178.315 176.870 0.075 0.000 1.104 449 L CA 0.226 55.131 54.840 0.109 0.000 0.866 449 L CB -0.363 41.788 42.059 0.153 0.000 1.047 449 L HN 0.131 nan 8.230 nan 0.000 0.468 450 S N 0.000 115.746 115.700 0.076 0.000 2.498 450 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 450 S CA 0.000 58.201 58.200 0.001 0.000 1.107 450 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 450 S HN 0.000 nan 8.310 nan 0.000 0.517