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 2j7e_1_B DATA FIRST_RESID 3 DATA SEQUENCE VKKFPEGFLW GVATASYQIE GSPLADGAGM SIWHTFSHTP GNVKNGDTGD DATA SEQUENCE VACDHYNRWK EDIEIIEKLG VKAYRFSISW PRILPEGTGR VNQKGLDFYN DATA SEQUENCE RIIDTLLEKG ITPFVTIYHW DLPFALQLKG GWANREIADW FAEYSRVLFE DATA SEQUENCE NFGDRVKNWI TLNEPWVVAI VGHLYGVHAP GMRDIYVAFR AVHNLLRAHA DATA SEQUENCE RAVKVFRETV KDGKIGIVFN NGYFEPASEK EEDIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPDAXAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GLE 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.838 176.094 -0.427 0.000 1.182 3 V CA 0.000 62.159 62.300 -0.235 0.000 1.235 3 V CB 0.000 31.736 31.823 -0.144 0.000 1.184 4 K N 2.863 122.932 120.400 -0.551 0.000 2.579 4 K HA 0.544 4.845 4.320 -0.031 0.000 0.225 4 K C -0.745 175.521 176.600 -0.556 0.000 0.992 4 K CA -0.644 54.955 56.287 -1.147 0.000 1.018 4 K CB 1.838 33.322 32.500 -1.692 0.000 1.249 4 K HN 0.739 nan 8.250 nan 0.000 0.489 5 K N 1.888 122.214 120.400 -0.124 0.000 2.174 5 K HA 0.345 4.646 4.320 -0.031 0.000 0.275 5 K C -0.839 175.926 176.600 0.276 0.000 1.015 5 K CA -0.206 56.168 56.287 0.146 0.000 0.933 5 K CB 0.466 33.040 32.500 0.122 0.000 1.025 5 K HN 0.122 nan 8.250 nan 0.000 0.463 6 F N 3.731 123.784 119.950 0.172 0.000 2.408 6 F HA 0.395 4.899 4.527 -0.039 0.000 0.325 6 F C -1.432 174.394 175.800 0.043 0.000 1.082 6 F CA -2.102 55.913 58.000 0.025 0.000 1.032 6 F CB 0.374 39.158 39.000 -0.359 0.000 1.259 6 F HN 0.534 nan 8.300 nan 0.000 0.503 7 P HA 0.086 nan 4.420 nan 0.000 0.270 7 P C -0.691 176.734 177.300 0.208 0.000 1.216 7 P CA 0.115 63.314 63.100 0.165 0.000 0.788 7 P CB 0.170 31.974 31.700 0.174 0.000 0.883 8 E N 0.495 120.783 120.200 0.146 0.000 2.290 8 E HA 0.435 4.766 4.350 -0.031 0.000 0.277 8 E C 1.216 177.898 176.600 0.137 0.000 1.035 8 E CA -0.143 56.338 56.400 0.135 0.000 0.873 8 E CB -0.521 nan 29.700 nan 0.000 1.029 8 E HN 0.877 nan 8.360 nan 0.000 0.419 9 G N 1.711 110.600 108.800 0.149 0.000 2.176 9 G HA2 -0.224 3.717 3.960 -0.031 0.000 0.253 9 G HA3 -0.224 3.717 3.960 -0.031 0.000 0.253 9 G C 0.292 175.254 174.900 0.103 0.000 0.979 9 G CA -0.007 45.163 45.100 0.118 0.000 0.641 9 G HN 1.192 nan 8.290 nan 0.000 0.530 10 F N 0.942 120.881 119.950 -0.018 0.000 2.604 10 F HA 0.386 4.897 4.527 -0.028 0.000 0.393 10 F C 0.755 176.382 175.800 -0.287 0.000 1.043 10 F CA -0.317 57.582 58.000 -0.168 0.000 1.227 10 F CB 0.374 39.253 39.000 -0.202 0.000 1.016 10 F HN 0.119 nan 8.300 nan 0.000 0.556 11 L N 8.030 128.766 121.223 -0.812 0.000 2.278 11 L HA 0.240 4.561 4.340 -0.031 0.000 0.287 11 L C -1.356 175.052 176.870 -0.770 0.000 1.072 11 L CA -0.028 54.473 54.840 -0.564 0.000 0.819 11 L CB 0.077 41.917 42.059 -0.364 0.000 1.176 11 L HN 0.563 nan 8.230 nan 0.000 0.435 12 W N 4.386 125.541 121.300 -0.241 0.000 2.433 12 W HA 0.694 5.340 4.660 -0.024 0.000 0.315 12 W C 0.527 176.890 176.519 -0.261 0.000 1.087 12 W CA -0.384 56.872 57.345 -0.149 0.000 1.205 12 W CB 1.884 31.274 29.460 -0.118 0.000 1.288 12 W HN 0.688 nan 8.180 nan 0.000 0.504 13 G N 0.895 109.651 108.800 -0.073 0.000 2.694 13 G HA2 0.706 4.647 3.960 -0.031 0.000 0.290 13 G HA3 0.706 4.647 3.960 -0.031 0.000 0.290 13 G C -1.430 173.588 174.900 0.196 0.000 1.386 13 G CA -0.942 43.995 45.100 -0.272 0.000 0.872 13 G HN 0.616 nan 8.290 nan 0.000 0.475 14 V N -2.567 117.553 119.914 0.344 0.000 2.864 14 V HA 0.961 5.062 4.120 -0.031 0.000 0.314 14 V C 0.071 176.436 176.094 0.453 0.000 1.073 14 V CA -0.901 61.599 62.300 0.333 0.000 0.956 14 V CB 1.313 33.263 31.823 0.211 0.000 1.023 14 V HN 1.659 nan 8.190 nan 0.000 0.435 15 A N 2.446 125.413 122.820 0.245 0.000 2.365 15 A HA 1.000 5.301 4.320 -0.031 0.000 0.318 15 A C 0.019 177.487 177.584 -0.192 0.000 1.091 15 A CA 0.010 52.134 52.037 0.145 0.000 0.763 15 A CB 1.727 20.915 19.000 0.313 0.000 1.248 15 A HN 1.644 nan 8.150 nan 0.000 0.442 16 T N -1.572 112.900 114.554 -0.137 0.000 2.716 16 T HA 0.902 5.233 4.350 -0.031 0.000 0.286 16 T C -0.342 174.333 174.700 -0.043 0.000 1.052 16 T CA -0.226 61.691 62.100 -0.305 0.000 1.024 16 T CB 1.643 70.436 68.868 -0.125 0.000 1.349 16 T HN 2.052 nan 8.240 nan 0.000 0.525 17 A N 0.446 123.218 122.820 -0.080 0.000 2.449 17 A HA 0.710 5.011 4.320 -0.031 0.000 0.302 17 A C 1.177 178.741 177.584 -0.034 0.000 1.048 17 A CA -0.142 51.775 52.037 -0.201 0.000 0.708 17 A CB 1.387 19.958 19.000 -0.715 0.000 1.274 17 A HN 1.398 nan 8.150 nan 0.000 0.410 18 S N 1.288 117.052 115.700 0.107 0.000 2.369 18 S HA -0.321 4.130 4.470 -0.031 0.000 0.225 18 S C 1.680 176.389 174.600 0.182 0.000 1.043 18 S CA 2.274 60.621 58.200 0.244 0.000 1.074 18 S CB -0.935 62.496 63.200 0.385 0.000 0.962 18 S HN 1.035 nan 8.310 nan 0.000 0.433 19 Y N 2.438 122.787 120.300 0.083 0.000 2.352 19 Y HA 0.007 4.539 4.550 -0.032 0.000 0.292 19 Y C 2.643 178.461 175.900 -0.136 0.000 1.136 19 Y CA 1.486 59.604 58.100 0.030 0.000 1.227 19 Y CB -0.392 38.154 38.460 0.143 0.000 0.991 19 Y HN 0.377 nan 8.280 nan 0.000 0.545 20 Q N -0.448 119.232 119.800 -0.200 0.000 2.230 20 Q HA -0.057 4.264 4.340 -0.031 0.000 0.202 20 Q C 1.848 177.772 176.000 -0.126 0.000 0.963 20 Q CA 1.765 57.397 55.803 -0.286 0.000 0.866 20 Q CB 0.080 28.597 28.738 -0.367 0.000 0.931 20 Q HN 0.776 nan 8.270 nan 0.000 0.452 21 I N -4.665 115.856 120.570 -0.082 0.000 4.433 21 I HA 0.150 4.301 4.170 -0.031 0.000 0.322 21 I C 1.437 177.605 176.117 0.086 0.000 1.284 21 I CA -0.016 61.287 61.300 0.006 0.000 1.269 21 I CB 0.230 38.202 38.000 -0.047 0.000 1.219 21 I HN -0.133 nan 8.210 nan 0.000 0.436 22 E N 2.530 122.773 120.200 0.071 0.000 2.051 22 E HA 0.223 4.554 4.350 -0.031 0.000 0.189 22 E C 1.375 178.024 176.600 0.082 0.000 0.979 22 E CA 0.843 57.353 56.400 0.185 0.000 0.803 22 E CB -0.226 29.594 29.700 0.201 0.000 0.761 22 E HN 0.612 nan 8.360 nan 0.000 0.451 23 G N 0.777 109.528 108.800 -0.082 0.000 2.752 23 G HA2 -0.318 3.623 3.960 -0.031 0.000 0.234 23 G HA3 -0.318 3.623 3.960 -0.031 0.000 0.234 23 G C 0.083 174.879 174.900 -0.174 0.000 1.367 23 G CA -0.199 44.826 45.100 -0.126 0.000 0.879 23 G HN 0.331 nan 8.290 nan 0.000 0.563 24 S N -0.429 115.167 115.700 -0.172 0.000 3.550 24 S HA -0.168 4.283 4.470 -0.031 0.000 0.372 24 S C -0.384 173.998 174.600 -0.363 0.000 0.966 24 S CA 1.382 59.406 58.200 -0.294 0.000 1.229 24 S CB -0.863 62.065 63.200 -0.454 0.000 0.917 24 S HN 1.016 nan 8.310 nan 0.000 0.496 25 P HA -0.060 nan 4.420 nan 0.000 0.218 25 P C 1.048 178.252 177.300 -0.161 0.000 1.149 25 P CA 0.990 64.038 63.100 -0.086 0.000 0.817 25 P CB 0.032 31.806 31.700 0.124 0.000 0.785 26 L N -1.590 119.518 121.223 -0.192 0.000 2.640 26 L HA 0.293 4.614 4.340 -0.031 0.000 0.230 26 L C 1.274 178.043 176.870 -0.168 0.000 1.123 26 L CA -0.488 54.240 54.840 -0.187 0.000 0.900 26 L CB -0.451 41.492 42.059 -0.193 0.000 1.146 26 L HN -0.175 nan 8.230 nan 0.000 0.484 27 A N 0.370 123.043 122.820 -0.245 0.000 2.531 27 A HA 0.036 4.337 4.320 -0.031 0.000 0.236 27 A C 0.522 178.029 177.584 -0.129 0.000 1.062 27 A CA 0.197 52.103 52.037 -0.218 0.000 0.760 27 A CB -0.087 18.676 19.000 -0.394 0.000 0.995 27 A HN 0.532 nan 8.150 nan 0.000 0.501 28 D N 0.639 121.026 120.400 -0.023 0.000 2.800 28 D HA -0.183 4.438 4.640 -0.031 0.000 0.232 28 D C 0.942 177.264 176.300 0.037 0.000 1.137 28 D CA 2.329 56.355 54.000 0.043 0.000 0.718 28 D CB -1.525 39.355 40.800 0.133 0.000 1.084 28 D HN 2.027 nan 8.370 nan 0.000 0.432 29 G N -1.307 107.498 108.800 0.007 0.000 2.159 29 G HA2 -0.127 3.814 3.960 -0.031 0.000 0.256 29 G HA3 -0.127 3.814 3.960 -0.031 0.000 0.256 29 G C 0.526 175.433 174.900 0.011 0.000 0.977 29 G CA 0.693 45.801 45.100 0.013 0.000 0.652 29 G HN 1.266 nan 8.290 nan 0.000 0.531 30 A N 0.268 123.084 122.820 -0.007 0.000 2.462 30 A HA 0.660 4.961 4.320 -0.031 0.000 0.243 30 A C 1.212 178.778 177.584 -0.030 0.000 1.076 30 A CA 0.984 53.021 52.037 0.000 0.000 0.773 30 A CB 0.415 19.400 19.000 -0.026 0.000 1.010 30 A HN 1.770 nan 8.150 nan 0.000 0.493 31 G N 1.130 109.925 108.800 -0.008 0.000 2.537 31 G HA2 0.483 4.424 3.960 -0.031 0.000 0.273 31 G HA3 0.483 4.424 3.960 -0.031 0.000 0.273 31 G C 0.214 175.082 174.900 -0.053 0.000 1.189 31 G CA -0.836 44.245 45.100 -0.033 0.000 0.881 31 G HN 0.752 nan 8.290 nan 0.000 0.535 32 M N 0.924 120.473 119.600 -0.085 0.000 2.245 32 M HA 0.199 4.660 4.480 -0.031 0.000 0.330 32 M C 0.985 177.311 176.300 0.045 0.000 1.098 32 M CA -0.044 55.180 55.300 -0.127 0.000 1.172 32 M CB 1.008 33.482 32.600 -0.210 0.000 1.467 32 M HN 0.641 nan 8.290 nan 0.000 0.454 33 S N 2.072 117.840 115.700 0.113 0.000 2.745 33 S HA 0.448 4.899 4.470 -0.031 0.000 0.292 33 S C 0.952 175.684 174.600 0.220 0.000 1.133 33 S CA -1.005 57.306 58.200 0.185 0.000 0.998 33 S CB 0.756 64.095 63.200 0.232 0.000 1.087 33 S HN 0.803 nan 8.310 nan 0.000 0.551 34 I N -2.959 117.743 120.570 0.220 0.000 2.614 34 I HA 0.065 4.216 4.170 -0.031 0.000 0.258 34 I C 1.507 177.638 176.117 0.022 0.000 1.189 34 I CA 0.816 62.213 61.300 0.161 0.000 1.462 34 I CB -0.364 37.670 38.000 0.057 0.000 1.092 34 I HN 0.618 nan 8.210 nan 0.000 0.442 35 W N 1.041 122.342 121.300 0.001 0.000 2.523 35 W HA -0.030 4.611 4.660 -0.030 0.000 0.278 35 W C 2.674 179.171 176.519 -0.037 0.000 1.236 35 W CA 1.420 58.690 57.345 -0.124 0.000 1.306 35 W CB -0.364 28.768 29.460 -0.545 0.000 1.101 35 W HN 0.270 nan 8.180 nan 0.000 0.577 36 H N 0.039 119.187 119.070 0.129 0.000 2.267 36 H HA -0.217 4.320 4.556 -0.032 0.000 0.297 36 H C 2.415 177.888 175.328 0.241 0.000 1.080 36 H CA 3.257 59.487 56.048 0.302 0.000 1.278 36 H CB -0.363 29.508 29.762 0.182 0.000 1.365 36 H HN -0.003 nan 8.280 nan 0.000 0.489 37 T N -2.237 112.395 114.554 0.129 0.000 2.857 37 T HA -0.177 4.154 4.350 -0.031 0.000 0.266 37 T C 1.997 176.730 174.700 0.055 0.000 1.048 37 T CA 1.130 63.212 62.100 -0.031 0.000 1.139 37 T CB -0.784 67.920 68.868 -0.273 0.000 0.874 37 T HN 0.341 nan 8.240 nan 0.000 0.455 38 F N 3.152 123.058 119.950 -0.073 0.000 2.146 38 F HA -0.027 4.481 4.527 -0.032 0.000 0.298 38 F C 2.673 178.461 175.800 -0.021 0.000 1.096 38 F CA 1.590 59.508 58.000 -0.137 0.000 1.275 38 F CB -0.363 38.381 39.000 -0.427 0.000 1.008 38 F HN 0.329 nan 8.300 nan 0.000 0.480 39 S N -1.501 114.300 115.700 0.169 0.000 2.436 39 S HA -0.157 4.294 4.470 -0.031 0.000 0.228 39 S C 1.769 176.316 174.600 -0.087 0.000 1.014 39 S CA 0.904 59.187 58.200 0.139 0.000 0.950 39 S CB -1.012 62.440 63.200 0.419 0.000 0.784 39 S HN 0.528 nan 8.310 nan 0.000 0.504 40 H N 1.471 120.477 119.070 -0.107 0.000 2.556 40 H HA 0.169 4.706 4.556 -0.031 0.000 0.268 40 H C -0.158 175.088 175.328 -0.136 0.000 0.996 40 H CA 0.729 56.683 56.048 -0.157 0.000 1.157 40 H CB -0.111 29.486 29.762 -0.275 0.000 1.355 40 H HN 0.379 nan 8.280 nan 0.000 0.597 41 T N 3.493 117.999 114.554 -0.081 0.000 2.744 41 T HA 0.201 4.532 4.350 -0.031 0.000 0.291 41 T C -2.321 172.290 174.700 -0.149 0.000 0.957 41 T CA -1.417 60.611 62.100 -0.121 0.000 1.002 41 T CB 1.660 70.421 68.868 -0.179 0.000 0.919 41 T HN 0.066 nan 8.240 nan 0.000 0.468 42 P HA 0.247 nan 4.420 nan 0.000 0.264 42 P C 1.060 178.303 177.300 -0.095 0.000 1.193 42 P CA 0.780 63.833 63.100 -0.079 0.000 0.763 42 P CB 0.381 32.053 31.700 -0.047 0.000 0.810 43 G N 2.999 111.749 108.800 -0.084 0.000 2.194 43 G HA2 -0.262 3.679 3.960 -0.031 0.000 0.236 43 G HA3 -0.262 3.679 3.960 -0.031 0.000 0.236 43 G C 1.188 176.026 174.900 -0.102 0.000 0.987 43 G CA 0.021 45.079 45.100 -0.071 0.000 0.635 43 G HN 0.461 nan 8.290 nan 0.000 0.520 44 N N -0.275 118.300 118.700 -0.209 0.000 2.290 44 N HA 0.202 4.923 4.740 -0.031 0.000 0.179 44 N C 0.748 176.200 175.510 -0.097 0.000 1.016 44 N CA 1.434 54.276 53.050 -0.347 0.000 0.871 44 N CB 0.292 38.157 38.487 -1.036 0.000 0.987 44 N HN 0.432 nan 8.380 nan 0.000 0.431 45 V N 1.203 121.109 119.914 -0.015 0.000 2.680 45 V HA 0.242 4.343 4.120 -0.031 0.000 0.309 45 V C 0.184 176.327 176.094 0.082 0.000 1.052 45 V CA -1.178 61.199 62.300 0.128 0.000 0.908 45 V CB 2.539 34.525 31.823 0.272 0.000 1.001 45 V HN -0.041 nan 8.190 nan 0.000 0.431 46 K N 3.373 123.821 120.400 0.080 0.000 2.524 46 K HA 0.021 4.322 4.320 -0.031 0.000 0.279 46 K C 0.651 177.287 176.600 0.059 0.000 0.993 46 K CA 0.487 56.807 56.287 0.055 0.000 1.030 46 K CB -0.009 32.516 32.500 0.042 0.000 0.891 46 K HN 0.809 nan 8.250 nan 0.000 0.488 47 N N 1.131 119.859 118.700 0.046 0.000 2.678 47 N HA -0.219 4.502 4.740 -0.031 0.000 0.250 47 N C 0.516 176.053 175.510 0.045 0.000 1.136 47 N CA 1.256 54.334 53.050 0.046 0.000 0.757 47 N CB -1.711 36.812 38.487 0.059 0.000 1.135 47 N HN 1.033 nan 8.380 nan 0.000 0.565 48 G N -0.175 108.647 108.800 0.038 0.000 2.283 48 G HA2 -0.315 3.626 3.960 -0.031 0.000 0.280 48 G HA3 -0.315 3.626 3.960 -0.031 0.000 0.280 48 G C -0.294 174.628 174.900 0.036 0.000 1.029 48 G CA 0.583 45.693 45.100 0.017 0.000 0.840 48 G HN 0.550 nan 8.290 nan 0.000 0.505 49 D N 0.303 120.777 120.400 0.122 0.000 2.362 49 D HA 0.551 5.172 4.640 -0.031 0.000 0.242 49 D C 1.130 177.531 176.300 0.168 0.000 1.132 49 D CA 1.146 55.269 54.000 0.205 0.000 0.907 49 D CB 1.292 42.279 40.800 0.312 0.000 1.195 49 D HN 0.561 nan 8.370 nan 0.000 0.429 50 T N -3.014 111.523 114.554 -0.029 0.000 2.838 50 T HA 0.604 4.935 4.350 -0.031 0.000 0.292 50 T C 0.736 175.044 174.700 -0.653 0.000 1.113 50 T CA -0.955 60.949 62.100 -0.327 0.000 1.008 50 T CB 1.562 70.190 68.868 -0.400 0.000 1.259 50 T HN 0.188 nan 8.240 nan 0.000 0.520 51 G N -0.202 108.109 108.800 -0.815 0.000 3.448 51 G HA2 0.212 4.153 3.960 -0.031 0.000 0.261 51 G HA3 0.212 4.153 3.960 -0.031 0.000 0.261 51 G C 0.459 175.072 174.900 -0.478 0.000 1.173 51 G CA -0.247 44.249 45.100 -1.006 0.000 0.835 51 G HN 0.721 nan 8.290 nan 0.000 0.534 52 D N 0.291 120.579 120.400 -0.187 0.000 2.133 52 D HA -0.121 4.500 4.640 -0.031 0.000 0.195 52 D C 2.409 178.657 176.300 -0.088 0.000 0.997 52 D CA 1.114 55.093 54.000 -0.036 0.000 0.840 52 D CB 0.311 41.129 40.800 0.031 0.000 0.947 52 D HN 0.283 nan 8.370 nan 0.000 0.452 53 V N -0.612 119.232 119.914 -0.116 0.000 2.854 53 V HA 0.341 4.442 4.120 -0.031 0.000 0.236 53 V C 1.441 177.477 176.094 -0.097 0.000 1.157 53 V CA 0.635 62.875 62.300 -0.100 0.000 1.187 53 V CB -0.281 31.477 31.823 -0.110 0.000 0.949 53 V HN 0.313 nan 8.190 nan 0.000 0.488 54 A N 0.238 122.986 122.820 -0.119 0.000 5.318 54 A HA -0.395 3.906 4.320 -0.031 0.000 0.329 54 A C 1.405 179.006 177.584 0.030 0.000 1.789 54 A CA 2.131 54.166 52.037 -0.003 0.000 0.711 54 A CB -1.984 17.025 19.000 0.015 0.000 1.398 54 A HN 0.710 nan 8.150 nan 0.000 0.392 55 C N -0.157 119.218 119.300 0.126 0.000 2.780 55 C HA 0.482 4.923 4.460 -0.031 0.000 0.287 55 C C 0.918 175.985 174.990 0.129 0.000 1.288 55 C CA 0.808 59.920 59.018 0.157 0.000 1.713 55 C CB -1.009 26.832 27.740 0.167 0.000 1.955 55 C HN 1.029 nan 8.230 nan 0.000 0.613 56 D N 0.712 121.176 120.400 0.106 0.000 2.782 56 D HA -0.285 4.336 4.640 -0.031 0.000 0.231 56 D C 0.706 177.121 176.300 0.191 0.000 1.163 56 D CA 1.062 55.133 54.000 0.119 0.000 0.680 56 D CB -1.507 39.334 40.800 0.069 0.000 1.062 56 D HN 0.770 nan 8.370 nan 0.000 0.425 57 H N -1.588 117.575 119.070 0.155 0.000 2.489 57 H HA -0.150 4.387 4.556 -0.032 0.000 0.293 57 H C 1.714 177.278 175.328 0.395 0.000 1.066 57 H CA 1.853 58.042 56.048 0.235 0.000 1.305 57 H CB -0.141 29.758 29.762 0.227 0.000 1.386 57 H HN 0.456 nan 8.280 nan 0.000 0.551 58 Y N 0.555 121.015 120.300 0.266 0.000 2.256 58 Y HA -0.221 4.310 4.550 -0.032 0.000 0.288 58 Y C 1.613 177.679 175.900 0.276 0.000 1.155 58 Y CA 1.829 59.979 58.100 0.084 0.000 1.203 58 Y CB -0.018 38.325 38.460 -0.194 0.000 0.980 58 Y HN 0.373 nan 8.280 nan 0.000 0.530 59 N N -0.685 118.167 118.700 0.253 0.000 2.454 59 N HA 0.063 4.784 4.740 -0.031 0.000 0.177 59 N C 0.771 176.278 175.510 -0.006 0.000 1.049 59 N CA 0.539 53.675 53.050 0.144 0.000 0.887 59 N CB 0.075 38.621 38.487 0.099 0.000 1.095 59 N HN 0.343 nan 8.380 nan 0.000 0.446 60 R N 1.185 121.655 120.500 -0.050 0.000 2.552 60 R HA 0.146 4.467 4.340 -0.031 0.000 0.314 60 R C 1.407 177.478 176.300 -0.382 0.000 1.041 60 R CA -0.325 55.642 56.100 -0.223 0.000 1.076 60 R CB -0.124 30.110 30.300 -0.110 0.000 1.290 60 R HN 0.363 nan 8.270 nan 0.000 0.563 61 W N 1.369 122.392 121.300 -0.461 0.000 2.342 61 W HA -0.174 4.467 4.660 -0.032 0.000 0.297 61 W C 1.217 177.487 176.519 -0.415 0.000 1.213 61 W CA 0.811 57.696 57.345 -0.767 0.000 1.251 61 W CB -0.580 28.500 29.460 -0.632 0.000 1.136 61 W HN 0.034 nan 8.180 nan 0.000 0.526 62 K N 1.465 121.202 120.400 -1.105 0.000 2.057 62 K HA -0.245 4.056 4.320 -0.031 0.000 0.206 62 K C 2.326 178.659 176.600 -0.445 0.000 1.050 62 K CA 1.989 57.739 56.287 -0.895 0.000 0.935 62 K CB -0.478 31.265 32.500 -1.260 0.000 0.715 62 K HN 0.191 nan 8.250 nan 0.000 0.439 63 E N 0.477 120.435 120.200 -0.402 0.000 2.058 63 E HA -0.254 4.077 4.350 -0.031 0.000 0.194 63 E C 1.247 177.738 176.600 -0.182 0.000 0.997 63 E CA 1.843 58.096 56.400 -0.245 0.000 0.801 63 E CB -0.092 29.482 29.700 -0.210 0.000 0.746 63 E HN 0.328 nan 8.360 nan 0.000 0.450 64 D N 0.611 120.904 120.400 -0.178 0.000 2.149 64 D HA -0.156 4.465 4.640 -0.031 0.000 0.198 64 D C 2.114 178.325 176.300 -0.148 0.000 0.990 64 D CA 1.101 55.035 54.000 -0.110 0.000 0.839 64 D CB -0.209 40.592 40.800 0.001 0.000 0.948 64 D HN 0.369 nan 8.370 nan 0.000 0.460 65 I N 1.026 121.498 120.570 -0.164 0.000 2.252 65 I HA -0.228 3.924 4.170 -0.031 0.000 0.245 65 I C 2.187 178.227 176.117 -0.129 0.000 1.102 65 I CA 1.080 62.276 61.300 -0.173 0.000 1.385 65 I CB -0.269 37.673 38.000 -0.096 0.000 1.064 65 I HN -0.029 nan 8.210 nan 0.000 0.414 66 E N 1.047 121.173 120.200 -0.123 0.000 2.110 66 E HA -0.202 4.130 4.350 -0.031 0.000 0.193 66 E C 2.247 178.802 176.600 -0.076 0.000 0.988 66 E CA 1.209 57.553 56.400 -0.094 0.000 0.804 66 E CB -0.109 29.528 29.700 -0.105 0.000 0.745 66 E HN 0.517 nan 8.360 nan 0.000 0.458 67 I N 0.995 121.513 120.570 -0.086 0.000 2.264 67 I HA -0.276 3.875 4.170 -0.031 0.000 0.248 67 I C 2.249 178.333 176.117 -0.055 0.000 1.111 67 I CA 1.088 62.348 61.300 -0.066 0.000 1.382 67 I CB -0.437 37.520 38.000 -0.071 0.000 1.060 67 I HN 0.134 nan 8.210 nan 0.000 0.418 68 I N 0.456 120.979 120.570 -0.077 0.000 2.193 68 I HA -0.246 3.905 4.170 -0.031 0.000 0.240 68 I C 2.690 178.797 176.117 -0.017 0.000 1.084 68 I CA 1.307 62.578 61.300 -0.048 0.000 1.365 68 I CB -0.696 37.244 38.000 -0.101 0.000 1.064 68 I HN 0.248 nan 8.210 nan 0.000 0.410 69 E N 2.249 122.431 120.200 -0.030 0.000 2.070 69 E HA -0.336 3.996 4.350 -0.031 0.000 0.197 69 E C 2.406 179.000 176.600 -0.010 0.000 1.004 69 E CA 2.556 58.947 56.400 -0.014 0.000 0.805 69 E CB -0.052 29.635 29.700 -0.022 0.000 0.744 69 E HN 0.456 nan 8.360 nan 0.000 0.451 70 K N 0.960 121.351 120.400 -0.015 0.000 2.147 70 K HA -0.078 4.223 4.320 -0.031 0.000 0.205 70 K C 2.114 178.722 176.600 0.012 0.000 1.049 70 K CA 1.612 57.898 56.287 -0.002 0.000 0.936 70 K CB -0.791 31.708 32.500 -0.002 0.000 0.722 70 K HN 0.266 nan 8.250 nan 0.000 0.446 71 L N -1.107 120.121 121.223 0.009 0.000 2.592 71 L HA 0.261 4.582 4.340 -0.031 0.000 0.227 71 L C 1.899 178.764 176.870 -0.009 0.000 1.127 71 L CA 0.410 55.259 54.840 0.015 0.000 0.884 71 L CB 0.086 42.161 42.059 0.028 0.000 1.065 71 L HN 0.553 nan 8.230 nan 0.000 0.457 72 G N 0.276 109.072 108.800 -0.006 0.000 2.189 72 G HA2 -0.293 3.648 3.960 -0.031 0.000 0.267 72 G HA3 -0.293 3.648 3.960 -0.031 0.000 0.267 72 G C 0.498 175.395 174.900 -0.006 0.000 0.975 72 G CA 0.265 45.356 45.100 -0.016 0.000 0.644 72 G HN 0.133 nan 8.290 nan 0.000 0.537 73 V N 0.240 120.167 119.914 0.022 0.000 2.752 73 V HA 0.319 4.420 4.120 -0.031 0.000 0.306 73 V C 1.830 177.979 176.094 0.091 0.000 1.099 73 V CA 2.350 64.700 62.300 0.083 0.000 1.240 73 V CB 0.661 32.599 31.823 0.190 0.000 0.887 73 V HN 0.873 nan 8.190 nan 0.000 0.499 74 K N 2.734 123.198 120.400 0.106 0.000 2.348 74 K HA 0.696 4.997 4.320 -0.031 0.000 0.194 74 K C 0.668 177.336 176.600 0.112 0.000 1.052 74 K CA 0.849 57.195 56.287 0.098 0.000 1.004 74 K CB 0.470 33.028 32.500 0.098 0.000 0.873 74 K HN 1.117 nan 8.250 nan 0.000 0.523 75 A N 0.033 122.908 122.820 0.092 0.000 2.355 75 A HA 0.686 4.987 4.320 -0.031 0.000 0.317 75 A C -1.620 176.182 177.584 0.364 0.000 1.094 75 A CA -0.610 51.517 52.037 0.150 0.000 0.764 75 A CB 0.869 19.770 19.000 -0.165 0.000 1.230 75 A HN 0.454 nan 8.150 nan 0.000 0.448 76 Y N 2.136 122.640 120.300 0.339 0.000 2.326 76 Y HA 0.513 5.043 4.550 -0.032 0.000 0.331 76 Y C 0.060 176.244 175.900 0.473 0.000 0.962 76 Y CA -0.952 57.377 58.100 0.381 0.000 1.167 76 Y CB 1.162 39.785 38.460 0.271 0.000 1.148 76 Y HN 0.720 nan 8.280 nan 0.000 0.463 77 R N 7.592 128.140 120.500 0.081 0.000 2.198 77 R HA 0.444 4.765 4.340 -0.031 0.000 0.339 77 R C -1.728 174.322 176.300 -0.417 0.000 1.020 77 R CA -0.293 55.666 56.100 -0.236 0.000 0.864 77 R CB 0.085 30.111 30.300 -0.456 0.000 1.105 77 R HN 0.603 nan 8.270 nan 0.000 0.463 78 F N 0.696 120.303 119.950 -0.573 0.000 2.613 78 F HA 0.583 5.090 4.527 -0.032 0.000 0.314 78 F C -0.862 174.820 175.800 -0.198 0.000 1.075 78 F CA -1.119 56.598 58.000 -0.471 0.000 0.945 78 F CB 1.346 39.963 39.000 -0.638 0.000 1.310 78 F HN 0.326 nan 8.300 nan 0.000 0.467 79 S N 1.874 117.571 115.700 -0.004 0.000 2.638 79 S HA 0.800 5.251 4.470 -0.031 0.000 0.298 79 S C -0.797 173.858 174.600 0.092 0.000 1.111 79 S CA -0.719 57.473 58.200 -0.013 0.000 1.027 79 S CB 1.497 64.754 63.200 0.094 0.000 1.064 79 S HN 0.723 nan 8.310 nan 0.000 0.525 80 I N 1.668 122.244 120.570 0.010 0.000 2.437 80 I HA 0.321 4.472 4.170 -0.031 0.000 0.298 80 I C 0.345 176.613 176.117 0.251 0.000 0.984 80 I CA -0.512 60.724 61.300 -0.106 0.000 1.214 80 I CB 1.986 39.852 38.000 -0.223 0.000 1.365 80 I HN 0.722 nan 8.210 nan 0.000 0.469 81 S N 5.849 121.764 115.700 0.360 0.000 2.411 81 S HA 0.022 4.473 4.470 -0.031 0.000 0.304 81 S C 0.823 175.699 174.600 0.461 0.000 1.098 81 S CA -0.459 58.018 58.200 0.463 0.000 1.068 81 S CB 0.072 63.576 63.200 0.506 0.000 1.032 81 S HN 0.681 nan 8.310 nan 0.000 0.511 82 W N 7.583 128.987 121.300 0.173 0.000 2.290 82 W HA -0.094 4.548 4.660 -0.031 0.000 0.323 82 W C -1.373 175.100 176.519 -0.076 0.000 1.260 82 W CA 1.583 58.802 57.345 -0.209 0.000 1.266 82 W CB -1.681 27.562 29.460 -0.361 0.000 1.149 82 W HN 0.597 nan 8.180 nan 0.000 0.482 83 P HA -0.095 nan 4.420 nan 0.000 0.233 83 P C 1.449 178.852 177.300 0.173 0.000 1.167 83 P CA 1.357 64.537 63.100 0.133 0.000 0.770 83 P CB -0.277 31.463 31.700 0.067 0.000 0.837 84 R N -0.533 120.125 120.500 0.262 0.000 2.115 84 R HA 0.010 4.331 4.340 -0.031 0.000 0.230 84 R C 2.037 178.518 176.300 0.302 0.000 1.111 84 R CA 0.959 57.227 56.100 0.280 0.000 0.976 84 R CB -0.285 30.264 30.300 0.415 0.000 0.870 84 R HN 0.222 nan 8.270 nan 0.000 0.445 85 I N 0.068 120.843 120.570 0.342 0.000 2.628 85 I HA 0.012 4.163 4.170 -0.031 0.000 0.255 85 I C 0.705 176.964 176.117 0.237 0.000 1.119 85 I CA 0.881 62.373 61.300 0.320 0.000 1.448 85 I CB -0.132 38.102 38.000 0.390 0.000 1.133 85 I HN 0.015 nan 8.210 nan 0.000 0.438 86 L N 1.535 122.904 121.223 0.244 0.000 2.454 86 L HA 0.287 4.608 4.340 -0.031 0.000 0.258 86 L C -1.861 175.065 176.870 0.094 0.000 1.025 86 L CA -1.110 53.836 54.840 0.176 0.000 0.901 86 L CB 1.932 44.139 42.059 0.246 0.000 1.210 86 L HN -0.171 nan 8.230 nan 0.000 0.457 87 P HA -0.141 nan 4.420 nan 0.000 0.218 87 P C 0.672 177.942 177.300 -0.050 0.000 1.148 87 P CA 1.245 64.352 63.100 0.011 0.000 0.822 87 P CB 0.343 32.052 31.700 0.014 0.000 0.784 88 E N -1.958 118.202 120.200 -0.066 0.000 2.463 88 E HA 0.208 4.539 4.350 -0.031 0.000 0.193 88 E C 1.378 177.840 176.600 -0.230 0.000 1.041 88 E CA 0.342 56.662 56.400 -0.132 0.000 0.879 88 E CB -0.233 29.405 29.700 -0.104 0.000 0.997 88 E HN 0.132 nan 8.360 nan 0.000 0.478 89 G N 1.603 110.272 108.800 -0.219 0.000 2.458 89 G HA2 -0.352 3.589 3.960 -0.031 0.000 0.237 89 G HA3 -0.352 3.589 3.960 -0.031 0.000 0.237 89 G C 0.721 175.625 174.900 0.007 0.000 1.113 89 G CA 0.927 45.833 45.100 -0.322 0.000 0.655 89 G HN 0.436 nan 8.290 nan 0.000 0.513 90 T N -3.213 111.295 114.554 -0.077 0.000 2.838 90 T HA 0.839 5.170 4.350 -0.031 0.000 0.292 90 T C 1.302 176.006 174.700 0.006 0.000 1.113 90 T CA 0.838 62.948 62.100 0.018 0.000 1.008 90 T CB 1.835 70.676 68.868 -0.044 0.000 1.259 90 T HN 2.287 nan 8.240 nan 0.000 0.520 91 G N 1.106 109.926 108.800 0.032 0.000 2.728 91 G HA2 -0.207 3.734 3.960 -0.031 0.000 0.269 91 G HA3 -0.207 3.734 3.960 -0.031 0.000 0.269 91 G C 0.183 175.101 174.900 0.030 0.000 1.334 91 G CA 0.128 45.240 45.100 0.020 0.000 0.974 91 G HN 1.213 nan 8.290 nan 0.000 0.550 92 R N 0.356 120.870 120.500 0.022 0.000 2.421 92 R HA 0.484 4.806 4.340 -0.031 0.000 0.305 92 R C 0.539 176.869 176.300 0.051 0.000 1.039 92 R CA 0.539 56.657 56.100 0.030 0.000 1.003 92 R CB 0.088 30.401 30.300 0.021 0.000 0.959 92 R HN 1.128 nan 8.270 nan 0.000 0.427 93 V N 4.821 124.767 119.914 0.054 0.000 2.546 93 V HA 0.232 4.333 4.120 -0.031 0.000 0.284 93 V C 0.512 176.655 176.094 0.082 0.000 1.050 93 V CA -0.565 61.778 62.300 0.073 0.000 0.981 93 V CB 1.416 33.271 31.823 0.053 0.000 0.990 93 V HN 0.913 nan 8.190 nan 0.000 0.474 94 N N 3.232 121.999 118.700 0.112 0.000 2.462 94 N HA 0.164 4.886 4.740 -0.031 0.000 0.242 94 N C 0.729 176.324 175.510 0.141 0.000 1.010 94 N CA -0.308 52.812 53.050 0.117 0.000 0.939 94 N CB 1.442 40.004 38.487 0.126 0.000 1.127 94 N HN 0.628 nan 8.380 nan 0.000 0.509 95 Q N 3.512 123.380 119.800 0.115 0.000 2.112 95 Q HA -0.143 4.178 4.340 -0.031 0.000 0.206 95 Q C 0.976 177.067 176.000 0.150 0.000 0.987 95 Q CA 1.957 57.833 55.803 0.121 0.000 0.858 95 Q CB 0.080 28.872 28.738 0.089 0.000 0.905 95 Q HN 0.633 nan 8.270 nan 0.000 0.420 96 K N -1.207 119.277 120.400 0.140 0.000 2.209 96 K HA -0.049 4.252 4.320 -0.031 0.000 0.204 96 K C 1.848 178.577 176.600 0.214 0.000 1.048 96 K CA 1.052 57.431 56.287 0.153 0.000 0.940 96 K CB -0.396 32.181 32.500 0.127 0.000 0.729 96 K HN 0.414 nan 8.250 nan 0.000 0.451 97 G N 0.709 109.661 108.800 0.253 0.000 2.394 97 G HA2 -0.180 3.762 3.960 -0.031 0.000 0.215 97 G HA3 -0.180 3.762 3.960 -0.031 0.000 0.215 97 G C 1.402 176.600 174.900 0.497 0.000 1.165 97 G CA 0.287 45.611 45.100 0.372 0.000 0.784 97 G HN 0.092 nan 8.290 nan 0.000 0.535 98 L N 0.575 122.047 121.223 0.416 0.000 2.012 98 L HA -0.114 4.207 4.340 -0.031 0.000 0.210 98 L C 2.582 179.698 176.870 0.410 0.000 1.073 98 L CA 1.361 56.500 54.840 0.497 0.000 0.748 98 L CB -0.428 41.814 42.059 0.304 0.000 0.891 98 L HN 0.111 nan 8.230 nan 0.000 0.431 99 D N -0.288 120.258 120.400 0.244 0.000 2.116 99 D HA -0.248 4.373 4.640 -0.031 0.000 0.193 99 D C 1.851 178.153 176.300 0.002 0.000 0.998 99 D CA 1.292 55.363 54.000 0.118 0.000 0.836 99 D CB -0.312 40.544 40.800 0.092 0.000 0.951 99 D HN 0.222 nan 8.370 nan 0.000 0.449 100 F N 0.341 120.198 119.950 -0.155 0.000 2.095 100 F HA -0.254 4.255 4.527 -0.031 0.000 0.298 100 F C 1.972 177.434 175.800 -0.563 0.000 1.104 100 F CA 1.410 59.130 58.000 -0.466 0.000 1.232 100 F CB -0.528 38.165 39.000 -0.511 0.000 0.987 100 F HN -0.033 nan 8.300 nan 0.000 0.475 101 Y N 0.123 120.274 120.300 -0.248 0.000 2.337 101 Y HA -0.085 4.446 4.550 -0.032 0.000 0.293 101 Y C 2.436 178.000 175.900 -0.560 0.000 1.123 101 Y CA 1.121 58.945 58.100 -0.461 0.000 1.201 101 Y CB -1.079 37.262 38.460 -0.199 0.000 1.011 101 Y HN 0.057 nan 8.280 nan 0.000 0.545 102 N N 0.524 119.072 118.700 -0.254 0.000 2.104 102 N HA -0.163 4.558 4.740 -0.031 0.000 0.190 102 N C 1.828 177.191 175.510 -0.244 0.000 1.024 102 N CA 1.299 54.235 53.050 -0.189 0.000 0.853 102 N CB -0.311 38.205 38.487 0.048 0.000 1.008 102 N HN 0.367 nan 8.380 nan 0.000 0.424 103 R N 0.491 120.772 120.500 -0.365 0.000 2.091 103 R HA -0.047 4.274 4.340 -0.031 0.000 0.238 103 R C 2.297 178.247 176.300 -0.582 0.000 1.136 103 R CA 0.977 56.785 56.100 -0.487 0.000 0.959 103 R CB -0.385 29.464 30.300 -0.751 0.000 0.856 103 R HN 0.280 nan 8.270 nan 0.000 0.437 104 I N 0.492 120.601 120.570 -0.769 0.000 2.252 104 I HA -0.270 3.881 4.170 -0.031 0.000 0.245 104 I C 2.272 178.220 176.117 -0.282 0.000 1.102 104 I CA 1.272 62.232 61.300 -0.566 0.000 1.385 104 I CB -0.176 37.380 38.000 -0.740 0.000 1.064 104 I HN 0.116 nan 8.210 nan 0.000 0.414 105 I N 0.546 120.972 120.570 -0.240 0.000 2.142 105 I HA -0.314 3.837 4.170 -0.031 0.000 0.240 105 I C 2.168 178.259 176.117 -0.043 0.000 1.078 105 I CA 1.450 62.695 61.300 -0.091 0.000 1.343 105 I CB -0.495 37.434 38.000 -0.120 0.000 1.046 105 I HN 0.223 nan 8.210 nan 0.000 0.405 106 D N 0.585 120.949 120.400 -0.059 0.000 2.087 106 D HA -0.173 4.448 4.640 -0.031 0.000 0.192 106 D C 2.190 178.499 176.300 0.014 0.000 0.993 106 D CA 1.992 55.986 54.000 -0.009 0.000 0.828 106 D CB -0.721 40.074 40.800 -0.009 0.000 0.968 106 D HN 0.270 nan 8.370 nan 0.000 0.448 107 T N 1.581 116.147 114.554 0.020 0.000 2.653 107 T HA -0.178 4.153 4.350 -0.031 0.000 0.268 107 T C 2.259 176.985 174.700 0.042 0.000 1.035 107 T CA 0.888 63.025 62.100 0.061 0.000 1.154 107 T CB -0.508 68.457 68.868 0.161 0.000 0.862 107 T HN 0.127 nan 8.240 nan 0.000 0.441 108 L N -0.191 121.053 121.223 0.034 0.000 2.042 108 L HA -0.110 4.211 4.340 -0.031 0.000 0.210 108 L C 2.445 179.355 176.870 0.067 0.000 1.076 108 L CA 0.909 55.785 54.840 0.060 0.000 0.749 108 L CB -0.541 41.582 42.059 0.106 0.000 0.893 108 L HN 0.199 nan 8.230 nan 0.000 0.432 109 L N -0.333 120.926 121.223 0.059 0.000 2.017 109 L HA -0.229 4.092 4.340 -0.031 0.000 0.208 109 L C 2.559 179.458 176.870 0.048 0.000 1.073 109 L CA 1.648 56.523 54.840 0.058 0.000 0.745 109 L CB -0.766 41.325 42.059 0.053 0.000 0.894 109 L HN 0.262 nan 8.230 nan 0.000 0.432 110 E N 0.015 120.239 120.200 0.040 0.000 2.219 110 E HA -0.243 4.088 4.350 -0.031 0.000 0.198 110 E C 1.168 177.785 176.600 0.028 0.000 0.998 110 E CA 1.134 57.553 56.400 0.033 0.000 0.818 110 E CB 0.135 29.854 29.700 0.031 0.000 0.741 110 E HN 0.472 nan 8.360 nan 0.000 0.477 111 K N -1.060 119.359 120.400 0.031 0.000 2.399 111 K HA 0.160 4.461 4.320 -0.031 0.000 0.204 111 K C 0.684 177.306 176.600 0.036 0.000 1.023 111 K CA 0.413 56.715 56.287 0.025 0.000 1.127 111 K CB 0.999 33.508 32.500 0.014 0.000 0.856 111 K HN 0.171 nan 8.250 nan 0.000 0.514 112 G N 2.451 111.278 108.800 0.046 0.000 2.258 112 G HA2 -0.270 3.671 3.960 -0.031 0.000 0.274 112 G HA3 -0.270 3.671 3.960 -0.031 0.000 0.274 112 G C 0.025 174.969 174.900 0.074 0.000 1.021 112 G CA 0.120 45.254 45.100 0.057 0.000 0.798 112 G HN 0.334 nan 8.290 nan 0.000 0.507 113 I N 1.087 121.709 120.570 0.087 0.000 2.331 113 I HA 0.267 4.418 4.170 -0.031 0.000 0.292 113 I C 0.707 176.922 176.117 0.164 0.000 0.998 113 I CA -0.552 60.823 61.300 0.125 0.000 1.267 113 I CB 1.416 39.493 38.000 0.127 0.000 1.386 113 I HN -0.034 nan 8.210 nan 0.000 0.476 114 T N 8.251 122.918 114.554 0.189 0.000 2.779 114 T HA 0.183 4.514 4.350 -0.031 0.000 0.296 114 T C -2.288 172.602 174.700 0.317 0.000 0.938 114 T CA -0.947 61.286 62.100 0.222 0.000 1.119 114 T CB 0.251 69.264 68.868 0.241 0.000 0.891 114 T HN 0.388 nan 8.240 nan 0.000 0.526 115 P HA 0.242 nan 4.420 nan 0.000 0.276 115 P C -0.891 176.463 177.300 0.090 0.000 1.264 115 P CA -0.440 62.813 63.100 0.254 0.000 0.769 115 P CB 0.148 31.964 31.700 0.193 0.000 0.840 116 F N 3.203 123.068 119.950 -0.141 0.000 2.371 116 F HA 0.185 4.694 4.527 -0.030 0.000 0.363 116 F C 0.535 175.973 175.800 -0.603 0.000 1.122 116 F CA -0.650 57.138 58.000 -0.354 0.000 1.129 116 F CB 1.172 39.943 39.000 -0.382 0.000 1.173 116 F HN 0.041 nan 8.300 nan 0.000 0.489 117 V N 3.822 123.327 119.914 -0.682 0.000 2.350 117 V HA 0.228 4.329 4.120 -0.031 0.000 0.276 117 V C 0.107 175.954 176.094 -0.411 0.000 1.028 117 V CA -0.649 61.130 62.300 -0.867 0.000 0.860 117 V CB 1.215 32.351 31.823 -1.146 0.000 0.990 117 V HN 0.686 nan 8.190 nan 0.000 0.453 118 T N 6.950 121.318 114.554 -0.309 0.000 2.737 118 T HA 0.328 4.659 4.350 -0.031 0.000 0.296 118 T C 1.490 176.223 174.700 0.055 0.000 0.922 118 T CA -0.061 62.006 62.100 -0.054 0.000 1.079 118 T CB 0.685 69.566 68.868 0.021 0.000 0.892 118 T HN 0.420 nan 8.240 nan 0.000 0.514 119 I N 1.801 122.480 120.570 0.182 0.000 2.226 119 I HA -0.086 4.065 4.170 -0.031 0.000 0.245 119 I C 0.482 176.906 176.117 0.511 0.000 1.100 119 I CA 1.280 62.721 61.300 0.235 0.000 1.374 119 I CB 0.050 38.105 38.000 0.091 0.000 1.057 119 I HN 0.559 nan 8.210 nan 0.000 0.413 120 Y N -0.067 120.484 120.300 0.417 0.000 2.327 120 Y HA 0.347 4.878 4.550 -0.031 0.000 0.325 120 Y C -0.371 175.748 175.900 0.365 0.000 0.999 120 Y CA -0.992 57.424 58.100 0.527 0.000 1.195 120 Y CB 0.719 39.577 38.460 0.664 0.000 1.132 120 Y HN 0.023 nan 8.280 nan 0.000 0.455 121 H N 6.378 125.314 119.070 -0.223 0.000 2.591 121 H HA 0.222 4.759 4.556 -0.032 0.000 0.241 121 H C -0.870 174.173 175.328 -0.474 0.000 1.292 121 H CA -0.131 55.661 56.048 -0.426 0.000 1.022 121 H CB 0.052 29.646 29.762 -0.281 0.000 1.875 121 H HN 0.825 nan 8.280 nan 0.000 0.570 122 W N -0.200 120.541 121.300 -0.932 0.000 1.266 122 W HA -0.202 4.439 4.660 -0.031 0.000 0.245 122 W C -0.465 176.063 176.519 0.015 0.000 1.005 122 W CA 0.586 57.628 57.345 -0.506 0.000 0.396 122 W CB -2.136 27.121 29.460 -0.338 0.000 2.016 122 W HN 0.558 nan 8.180 nan 0.000 1.120 123 D N 1.335 121.874 120.400 0.231 0.000 2.767 123 D HA 0.407 5.029 4.640 -0.031 0.000 0.241 123 D C 0.280 176.863 176.300 0.472 0.000 1.187 123 D CA -0.355 53.902 54.000 0.428 0.000 0.999 123 D CB -0.269 40.773 40.800 0.403 0.000 1.042 123 D HN 0.074 nan 8.370 nan 0.000 0.510 124 L N 1.309 122.875 121.223 0.572 0.000 2.514 124 L HA 0.202 4.524 4.340 -0.031 0.000 0.280 124 L C -2.302 174.575 176.870 0.010 0.000 1.223 124 L CA -1.103 53.943 54.840 0.343 0.000 0.864 124 L CB 0.236 42.434 42.059 0.232 0.000 1.118 124 L HN 0.035 nan 8.230 nan 0.000 0.494 125 P HA -0.056 nan 4.420 nan 0.000 0.264 125 P C 0.172 177.358 177.300 -0.191 0.000 1.193 125 P CA 0.203 63.129 63.100 -0.290 0.000 0.763 125 P CB 0.232 31.586 31.700 -0.577 0.000 0.810 126 F N 5.005 124.854 119.950 -0.169 0.000 2.154 126 F HA -0.289 4.219 4.527 -0.032 0.000 0.301 126 F C 2.082 177.768 175.800 -0.189 0.000 1.087 126 F CA 2.129 60.049 58.000 -0.134 0.000 1.274 126 F CB -0.706 38.252 39.000 -0.071 0.000 1.009 126 F HN 0.368 nan 8.300 nan 0.000 0.485 127 A N 0.277 122.949 122.820 -0.246 0.000 1.940 127 A HA -0.168 4.134 4.320 -0.031 0.000 0.219 127 A C 2.273 179.553 177.584 -0.507 0.000 1.176 127 A CA 1.933 53.756 52.037 -0.355 0.000 0.631 127 A CB -1.081 17.753 19.000 -0.276 0.000 0.814 127 A HN 0.508 nan 8.150 nan 0.000 0.446 128 L N -1.540 119.335 121.223 -0.580 0.000 2.270 128 L HA -0.097 4.224 4.340 -0.031 0.000 0.210 128 L C 2.660 179.265 176.870 -0.442 0.000 1.104 128 L CA 1.058 55.482 54.840 -0.694 0.000 0.804 128 L CB -0.352 41.210 42.059 -0.829 0.000 0.937 128 L HN 0.379 nan 8.230 nan 0.000 0.450 129 Q N 0.894 120.445 119.800 -0.415 0.000 2.170 129 Q HA -0.142 4.179 4.340 -0.031 0.000 0.203 129 Q C 2.127 177.919 176.000 -0.347 0.000 0.976 129 Q CA 1.556 57.165 55.803 -0.324 0.000 0.858 129 Q CB -0.285 28.267 28.738 -0.310 0.000 0.907 129 Q HN 0.466 nan 8.270 nan 0.000 0.433 130 L N -0.362 120.560 121.223 -0.502 0.000 2.265 130 L HA -0.145 4.176 4.340 -0.031 0.000 0.215 130 L C 1.397 178.135 176.870 -0.219 0.000 1.117 130 L CA 1.198 55.804 54.840 -0.390 0.000 0.782 130 L CB -0.124 41.674 42.059 -0.435 0.000 0.914 130 L HN 0.077 nan 8.230 nan 0.000 0.441 131 K N -0.629 119.651 120.400 -0.200 0.000 2.437 131 K HA 0.240 4.541 4.320 -0.031 0.000 0.205 131 K C 1.001 177.655 176.600 0.089 0.000 1.026 131 K CA 0.507 56.769 56.287 -0.041 0.000 1.153 131 K CB 0.768 33.226 32.500 -0.069 0.000 0.863 131 K HN 0.250 nan 8.250 nan 0.000 0.502 132 G N -0.073 108.732 108.800 0.008 0.000 2.213 132 G HA2 -0.272 3.669 3.960 -0.031 0.000 0.226 132 G HA3 -0.272 3.669 3.960 -0.031 0.000 0.226 132 G C 0.749 175.678 174.900 0.047 0.000 0.992 132 G CA -0.121 45.002 45.100 0.038 0.000 0.632 132 G HN 0.606 nan 8.290 nan 0.000 0.511 133 G N -0.222 108.608 108.800 0.050 0.000 2.651 133 G HA2 -0.364 3.577 3.960 -0.031 0.000 0.315 133 G HA3 -0.364 3.577 3.960 -0.031 0.000 0.315 133 G C 0.939 175.744 174.900 -0.158 0.000 1.258 133 G CA 1.255 46.301 45.100 -0.091 0.000 1.002 133 G HN 1.116 nan 8.290 nan 0.000 0.551 134 W N 1.333 122.648 121.300 0.026 0.000 2.611 134 W HA 0.351 4.992 4.660 -0.031 0.000 0.251 134 W C 2.906 179.328 176.519 -0.162 0.000 1.265 134 W CA 1.172 58.454 57.345 -0.105 0.000 1.295 134 W CB -0.229 29.123 29.460 -0.179 0.000 1.129 134 W HN 0.715 nan 8.180 nan 0.000 0.630 135 A N -0.045 122.792 122.820 0.028 0.000 2.066 135 A HA -0.097 4.204 4.320 -0.031 0.000 0.218 135 A C 1.076 178.653 177.584 -0.011 0.000 1.157 135 A CA 0.717 52.748 52.037 -0.010 0.000 0.670 135 A CB -0.464 18.538 19.000 0.003 0.000 0.804 135 A HN 0.108 nan 8.150 nan 0.000 0.453 136 N N -0.034 118.633 118.700 -0.054 0.000 2.422 136 N HA 0.199 4.920 4.740 -0.031 0.000 0.266 136 N C 0.768 176.133 175.510 -0.242 0.000 1.007 136 N CA -0.318 52.654 53.050 -0.130 0.000 0.941 136 N CB 0.728 39.136 38.487 -0.133 0.000 1.115 136 N HN 0.245 nan 8.380 nan 0.000 0.492 137 R N 2.141 122.543 120.500 -0.164 0.000 2.139 137 R HA -0.139 4.182 4.340 -0.031 0.000 0.243 137 R C 0.892 177.007 176.300 -0.309 0.000 1.145 137 R CA 1.533 57.542 56.100 -0.151 0.000 0.976 137 R CB 0.156 30.416 30.300 -0.067 0.000 0.866 137 R HN 0.703 nan 8.270 nan 0.000 0.449 138 E N 0.404 120.305 120.200 -0.499 0.000 2.265 138 E HA -0.198 4.133 4.350 -0.031 0.000 0.196 138 E C 1.825 177.608 176.600 -1.361 0.000 0.996 138 E CA 0.659 56.588 56.400 -0.786 0.000 0.832 138 E CB -0.194 29.090 29.700 -0.693 0.000 0.756 138 E HN 0.358 nan 8.360 nan 0.000 0.491 139 I N 0.951 120.715 120.570 -1.343 0.000 2.399 139 I HA -0.319 3.832 4.170 -0.031 0.000 0.254 139 I C 2.186 178.153 176.117 -0.251 0.000 1.146 139 I CA 0.964 61.753 61.300 -0.852 0.000 1.412 139 I CB 0.020 37.704 38.000 -0.526 0.000 1.076 139 I HN 0.068 nan 8.210 nan 0.000 0.432 140 A N 0.051 122.752 122.820 -0.199 0.000 1.933 140 A HA -0.222 4.079 4.320 -0.031 0.000 0.218 140 A C 1.874 179.478 177.584 0.034 0.000 1.175 140 A CA 2.045 54.084 52.037 0.004 0.000 0.628 140 A CB -0.616 18.375 19.000 -0.015 0.000 0.814 140 A HN 0.451 nan 8.150 nan 0.000 0.444 141 D N -0.742 119.606 120.400 -0.087 0.000 2.084 141 D HA -0.152 4.469 4.640 -0.031 0.000 0.196 141 D C 1.785 178.204 176.300 0.198 0.000 0.985 141 D CA 1.091 55.097 54.000 0.011 0.000 0.826 141 D CB -0.432 40.348 40.800 -0.032 0.000 0.978 141 D HN 0.663 nan 8.370 nan 0.000 0.456 142 W N 0.520 121.911 121.300 0.152 0.000 2.338 142 W HA -0.117 4.523 4.660 -0.032 0.000 0.304 142 W C 2.263 178.995 176.519 0.355 0.000 1.212 142 W CA 0.030 57.529 57.345 0.257 0.000 1.264 142 W CB -1.607 28.006 29.460 0.255 0.000 1.142 142 W HN -0.017 nan 8.180 nan 0.000 0.512 143 F N 1.015 121.166 119.950 0.335 0.000 2.206 143 F HA 0.019 4.527 4.527 -0.032 0.000 0.298 143 F C 2.389 178.167 175.800 -0.036 0.000 1.090 143 F CA 1.729 59.780 58.000 0.085 0.000 1.323 143 F CB -0.840 38.240 39.000 0.133 0.000 1.028 143 F HN -0.157 nan 8.300 nan 0.000 0.492 144 A N 0.043 122.880 122.820 0.028 0.000 1.865 144 A HA -0.285 4.016 4.320 -0.031 0.000 0.217 144 A C 2.264 179.757 177.584 -0.151 0.000 1.191 144 A CA 1.990 53.973 52.037 -0.091 0.000 0.623 144 A CB -1.165 17.839 19.000 0.007 0.000 0.826 144 A HN 0.542 nan 8.150 nan 0.000 0.444 145 E N -1.621 118.569 120.200 -0.018 0.000 2.058 145 E HA -0.270 4.061 4.350 -0.031 0.000 0.194 145 E C 1.934 178.477 176.600 -0.097 0.000 0.997 145 E CA 1.673 58.066 56.400 -0.011 0.000 0.801 145 E CB -0.415 29.350 29.700 0.108 0.000 0.746 145 E HN 0.665 nan 8.360 nan 0.000 0.450 146 Y N 1.516 121.644 120.300 -0.288 0.000 2.128 146 Y HA -0.214 4.317 4.550 -0.032 0.000 0.284 146 Y C 2.431 177.902 175.900 -0.715 0.000 1.154 146 Y CA 1.949 59.730 58.100 -0.531 0.000 1.149 146 Y CB -0.733 37.126 38.460 -1.002 0.000 0.976 146 Y HN 0.009 nan 8.280 nan 0.000 0.505 147 S N 0.435 115.451 115.700 -1.140 0.000 2.359 147 S HA -0.229 4.223 4.470 -0.031 0.000 0.224 147 S C 2.109 175.883 174.600 -1.377 0.000 1.035 147 S CA 1.422 58.719 58.200 -1.505 0.000 1.018 147 S CB -0.446 62.001 63.200 -1.255 0.000 0.876 147 S HN 0.509 nan 8.310 nan 0.000 0.448 148 R N 0.857 120.945 120.500 -0.686 0.000 2.096 148 R HA -0.131 4.190 4.340 -0.031 0.000 0.240 148 R C 2.085 178.165 176.300 -0.367 0.000 1.139 148 R CA 1.718 57.603 56.100 -0.358 0.000 0.952 148 R CB -0.572 29.618 30.300 -0.182 0.000 0.854 148 R HN 0.266 nan 8.270 nan 0.000 0.436 149 V N 1.404 121.092 119.914 -0.377 0.000 2.287 149 V HA -0.277 3.824 4.120 -0.031 0.000 0.248 149 V C 2.375 178.206 176.094 -0.439 0.000 1.053 149 V CA 1.936 64.053 62.300 -0.305 0.000 1.027 149 V CB -0.412 31.301 31.823 -0.183 0.000 0.646 149 V HN 0.365 nan 8.190 nan 0.000 0.447 150 L N -1.505 119.346 121.223 -0.620 0.000 2.141 150 L HA -0.138 4.183 4.340 -0.031 0.000 0.209 150 L C 2.463 179.126 176.870 -0.345 0.000 1.094 150 L CA 1.333 55.827 54.840 -0.577 0.000 0.763 150 L CB -0.629 41.132 42.059 -0.497 0.000 0.908 150 L HN 0.252 nan 8.230 nan 0.000 0.437 151 F N 0.607 120.268 119.950 -0.481 0.000 2.113 151 F HA -0.135 4.373 4.527 -0.032 0.000 0.297 151 F C 2.588 178.244 175.800 -0.240 0.000 1.103 151 F CA 0.858 58.579 58.000 -0.466 0.000 1.248 151 F CB -0.904 37.781 39.000 -0.525 0.000 0.999 151 F HN 0.086 nan 8.300 nan 0.000 0.475 152 E N -0.087 120.075 120.200 -0.062 0.000 2.110 152 E HA -0.180 4.151 4.350 -0.031 0.000 0.193 152 E C 1.850 178.416 176.600 -0.058 0.000 0.988 152 E CA 1.147 57.508 56.400 -0.065 0.000 0.804 152 E CB -0.246 29.402 29.700 -0.088 0.000 0.745 152 E HN 0.453 nan 8.360 nan 0.000 0.458 153 N N -0.548 118.052 118.700 -0.168 0.000 2.395 153 N HA -0.020 4.701 4.740 -0.031 0.000 0.175 153 N C 0.847 176.411 175.510 0.089 0.000 1.029 153 N CA 0.775 53.713 53.050 -0.188 0.000 0.897 153 N CB 0.293 38.465 38.487 -0.525 0.000 0.991 153 N HN 0.113 nan 8.380 nan 0.000 0.441 154 F N -0.541 119.543 119.950 0.224 0.000 2.746 154 F HA 0.376 4.884 4.527 -0.031 0.000 0.313 154 F C 2.182 178.218 175.800 0.394 0.000 1.095 154 F CA -0.642 57.541 58.000 0.305 0.000 1.224 154 F CB -0.665 38.565 39.000 0.383 0.000 1.060 154 F HN -0.130 nan 8.300 nan 0.000 0.584 155 G N 0.793 109.909 108.800 0.527 0.000 2.471 155 G HA2 -0.211 3.730 3.960 -0.031 0.000 0.219 155 G HA3 -0.211 3.730 3.960 -0.031 0.000 0.219 155 G C 1.384 176.446 174.900 0.270 0.000 1.125 155 G CA 1.073 46.449 45.100 0.460 0.000 0.775 155 G HN 0.393 nan 8.290 nan 0.000 0.548 156 D N 0.666 121.187 120.400 0.202 0.000 2.218 156 D HA -0.093 4.528 4.640 -0.031 0.000 0.204 156 D C 2.171 178.553 176.300 0.136 0.000 0.976 156 D CA 0.748 54.826 54.000 0.131 0.000 0.853 156 D CB -0.219 40.646 40.800 0.109 0.000 0.939 156 D HN 0.377 nan 8.370 nan 0.000 0.481 157 R N -0.425 120.181 120.500 0.177 0.000 2.310 157 R HA 0.264 4.585 4.340 -0.031 0.000 0.199 157 R C 0.162 176.530 176.300 0.115 0.000 0.891 157 R CA -0.083 56.096 56.100 0.130 0.000 1.060 157 R CB 1.178 31.545 30.300 0.112 0.000 1.188 157 R HN -0.049 nan 8.270 nan 0.000 0.607 158 V N 2.594 122.603 119.914 0.160 0.000 2.432 158 V HA 0.179 4.280 4.120 -0.031 0.000 0.275 158 V C 0.485 176.688 176.094 0.180 0.000 1.043 158 V CA 0.010 62.306 62.300 -0.007 0.000 0.925 158 V CB 1.612 33.222 31.823 -0.355 0.000 0.985 158 V HN 0.160 nan 8.190 nan 0.000 0.466 159 K N 2.602 123.017 120.400 0.025 0.000 2.477 159 K HA 0.305 4.607 4.320 -0.031 0.000 0.208 159 K C -0.139 176.498 176.600 0.062 0.000 1.117 159 K CA -0.034 56.366 56.287 0.188 0.000 1.039 159 K CB 0.670 33.235 32.500 0.108 0.000 0.937 159 K HN 0.531 nan 8.250 nan 0.000 0.570 160 N N 0.397 118.880 118.700 -0.361 0.000 2.483 160 N HA 0.226 4.947 4.740 -0.031 0.000 0.267 160 N C -1.278 173.805 175.510 -0.711 0.000 0.998 160 N CA -0.282 52.345 53.050 -0.704 0.000 0.918 160 N CB 1.068 38.524 38.487 -1.718 0.000 1.215 160 N HN -0.075 nan 8.380 nan 0.000 0.500 161 W N 2.082 123.211 121.300 -0.286 0.000 2.844 161 W HA 0.609 5.251 4.660 -0.030 0.000 0.340 161 W C -0.223 176.212 176.519 -0.141 0.000 1.093 161 W CA -0.536 56.695 57.345 -0.189 0.000 1.212 161 W CB 1.469 30.810 29.460 -0.198 0.000 1.422 161 W HN 0.190 nan 8.180 nan 0.000 0.515 162 I N 2.055 122.708 120.570 0.138 0.000 2.466 162 I HA 0.199 4.350 4.170 -0.031 0.000 0.289 162 I C 1.180 177.362 176.117 0.109 0.000 1.026 162 I CA -0.496 60.823 61.300 0.033 0.000 1.078 162 I CB 2.350 40.356 38.000 0.009 0.000 1.249 162 I HN 0.635 nan 8.210 nan 0.000 0.429 163 T N 4.249 118.860 114.554 0.095 0.000 2.698 163 T HA 0.143 4.475 4.350 -0.031 0.000 0.260 163 T C 0.546 175.431 174.700 0.309 0.000 1.044 163 T CA 0.816 63.090 62.100 0.290 0.000 1.149 163 T CB -0.046 69.053 68.868 0.385 0.000 0.864 163 T HN 0.346 nan 8.240 nan 0.000 0.419 164 L N 1.387 122.651 121.223 0.068 0.000 2.408 164 L HA 0.539 4.860 4.340 -0.031 0.000 0.268 164 L C -0.873 175.928 176.870 -0.115 0.000 0.986 164 L CA -1.102 53.750 54.840 0.021 0.000 0.820 164 L CB 1.923 43.874 42.059 -0.180 0.000 1.303 164 L HN 0.101 nan 8.230 nan 0.000 0.411 165 N N 2.195 120.854 118.700 -0.069 0.000 2.420 165 N HA 0.153 4.874 4.740 -0.031 0.000 0.249 165 N C -0.740 174.763 175.510 -0.012 0.000 1.033 165 N CA -0.038 52.877 53.050 -0.225 0.000 0.944 165 N CB 0.381 38.417 38.487 -0.752 0.000 1.113 165 N HN 0.585 nan 8.380 nan 0.000 0.502 166 E N 2.044 122.183 120.200 -0.103 0.000 2.291 166 E HA -0.166 4.165 4.350 -0.031 0.000 0.181 166 E C -1.795 174.751 176.600 -0.090 0.000 1.480 166 E CA 0.049 56.455 56.400 0.010 0.000 0.674 166 E CB -0.557 29.265 29.700 0.203 0.000 1.108 166 E HN 0.666 nan 8.360 nan 0.000 0.357 167 P HA -0.210 nan 4.420 nan 0.000 0.219 167 P C 1.262 178.423 177.300 -0.233 0.000 1.146 167 P CA 1.163 63.981 63.100 -0.470 0.000 0.808 167 P CB -0.062 31.133 31.700 -0.842 0.000 0.779 168 W N 0.995 122.180 121.300 -0.190 0.000 2.338 168 W HA -0.183 4.459 4.660 -0.031 0.000 0.304 168 W C 2.024 178.384 176.519 -0.266 0.000 1.212 168 W CA 1.377 58.690 57.345 -0.053 0.000 1.264 168 W CB -0.830 28.625 29.460 -0.008 0.000 1.142 168 W HN -0.301 nan 8.180 nan 0.000 0.512 169 V N 0.047 119.889 119.914 -0.120 0.000 2.307 169 V HA -0.312 3.790 4.120 -0.031 0.000 0.245 169 V C 2.158 177.834 176.094 -0.696 0.000 1.045 169 V CA 1.828 63.865 62.300 -0.439 0.000 1.024 169 V CB -1.268 30.345 31.823 -0.349 0.000 0.651 169 V HN 0.118 nan 8.190 nan 0.000 0.449 170 V N 0.436 119.951 119.914 -0.665 0.000 2.252 170 V HA -0.334 3.767 4.120 -0.031 0.000 0.249 170 V C 2.670 178.533 176.094 -0.385 0.000 1.056 170 V CA 2.459 64.402 62.300 -0.595 0.000 1.022 170 V CB -1.226 30.280 31.823 -0.529 0.000 0.641 170 V HN 0.574 nan 8.190 nan 0.000 0.445 171 A N -0.184 122.377 122.820 -0.432 0.000 1.840 171 A HA -0.092 4.209 4.320 -0.031 0.000 0.214 171 A C 2.115 179.401 177.584 -0.498 0.000 1.198 171 A CA 1.781 53.585 52.037 -0.389 0.000 0.608 171 A CB -0.435 18.301 19.000 -0.440 0.000 0.839 171 A HN 0.398 nan 8.150 nan 0.000 0.443 172 I N -0.147 119.887 120.570 -0.894 0.000 2.400 172 I HA -0.088 4.063 4.170 -0.031 0.000 0.248 172 I C 2.413 177.878 176.117 -1.086 0.000 1.109 172 I CA 1.059 61.669 61.300 -1.150 0.000 1.425 172 I CB -1.228 35.678 38.000 -1.823 0.000 1.094 172 I HN 0.127 nan 8.210 nan 0.000 0.425 173 V N 1.076 120.417 119.914 -0.956 0.000 2.488 173 V HA -0.002 4.099 4.120 -0.031 0.000 0.246 173 V C 2.587 178.395 176.094 -0.477 0.000 1.046 173 V CA 1.655 63.569 62.300 -0.643 0.000 1.053 173 V CB -1.219 30.192 31.823 -0.686 0.000 0.679 173 V HN 0.461 nan 8.190 nan 0.000 0.458 174 G N -0.829 107.678 108.800 -0.488 0.000 2.430 174 G HA2 -0.153 3.788 3.960 -0.031 0.000 0.216 174 G HA3 -0.153 3.788 3.960 -0.031 0.000 0.216 174 G C 1.166 175.705 174.900 -0.600 0.000 1.146 174 G CA 0.712 45.495 45.100 -0.529 0.000 0.793 174 G HN 0.669 nan 8.290 nan 0.000 0.537 175 H N -2.071 116.805 119.070 -0.324 0.000 3.170 175 H HA 0.350 4.887 4.556 -0.032 0.000 0.264 175 H C 1.507 176.693 175.328 -0.235 0.000 1.113 175 H CA -0.248 55.660 56.048 -0.233 0.000 1.194 175 H CB 0.817 30.462 29.762 -0.195 0.000 1.553 175 H HN 0.251 nan 8.280 nan 0.000 0.538 176 L N -1.002 120.074 121.223 -0.246 0.000 2.515 176 L HA 0.142 4.463 4.340 -0.031 0.000 0.202 176 L C 0.932 177.770 176.870 -0.054 0.000 1.056 176 L CA 1.134 55.841 54.840 -0.221 0.000 0.847 176 L CB -0.152 41.679 42.059 -0.381 0.000 1.131 176 L HN 0.038 nan 8.230 nan 0.000 0.484 177 Y N 0.691 120.909 120.300 -0.136 0.000 2.448 177 Y HA 0.415 4.946 4.550 -0.032 0.000 0.289 177 Y C 2.032 177.886 175.900 -0.076 0.000 1.114 177 Y CA -0.005 58.038 58.100 -0.096 0.000 1.235 177 Y CB -0.840 37.543 38.460 -0.129 0.000 1.045 177 Y HN 0.292 nan 8.280 nan 0.000 0.554 178 G N -0.444 108.372 108.800 0.027 0.000 2.155 178 G HA2 -0.297 3.645 3.960 -0.031 0.000 0.257 178 G HA3 -0.297 3.645 3.960 -0.031 0.000 0.257 178 G C 1.098 176.049 174.900 0.084 0.000 0.983 178 G CA 0.611 45.717 45.100 0.010 0.000 0.676 178 G HN 0.282 nan 8.290 nan 0.000 0.528 179 V N -0.392 119.560 119.914 0.064 0.000 2.788 179 V HA 0.131 4.232 4.120 -0.031 0.000 0.251 179 V C 1.332 177.592 176.094 0.276 0.000 1.068 179 V CA 1.655 64.058 62.300 0.172 0.000 1.090 179 V CB -0.220 31.644 31.823 0.068 0.000 0.710 179 V HN 0.657 nan 8.190 nan 0.000 0.467 180 H N -1.452 117.463 119.070 -0.257 0.000 2.710 180 H HA 0.647 5.184 4.556 -0.032 0.000 0.361 180 H C 0.260 174.658 175.328 -1.551 0.000 1.175 180 H CA -0.668 55.006 56.048 -0.624 0.000 1.206 180 H CB 1.569 31.134 29.762 -0.328 0.000 1.750 180 H HN 0.328 nan 8.280 nan 0.000 0.553 181 A N 2.259 123.717 122.820 -2.271 0.000 2.561 181 A HA 0.021 4.322 4.320 -0.031 0.000 0.234 181 A C -1.699 175.361 177.584 -0.874 0.000 1.055 181 A CA -0.789 50.173 52.037 -1.790 0.000 0.756 181 A CB -0.169 17.823 19.000 -1.680 0.000 0.986 181 A HN 0.581 nan 8.150 nan 0.000 0.505 182 P HA 0.152 nan 4.420 nan 0.000 0.257 182 P C 0.692 177.806 177.300 -0.309 0.000 1.325 182 P CA 0.871 63.702 63.100 -0.447 0.000 0.850 182 P CB -0.004 31.546 31.700 -0.249 0.000 1.324 183 G N 0.180 108.721 108.800 -0.431 0.000 2.212 183 G HA2 -0.251 3.690 3.960 -0.031 0.000 0.255 183 G HA3 -0.251 3.690 3.960 -0.031 0.000 0.255 183 G C -0.062 174.821 174.900 -0.027 0.000 1.062 183 G CA -0.163 44.913 45.100 -0.039 0.000 0.815 183 G HN 0.270 nan 8.290 nan 0.000 0.497 184 M N -0.686 118.834 119.600 -0.135 0.000 2.478 184 M HA 0.584 5.045 4.480 -0.031 0.000 0.327 184 M C 0.657 176.935 176.300 -0.036 0.000 1.187 184 M CA -0.489 54.775 55.300 -0.059 0.000 1.022 184 M CB 1.666 34.239 32.600 -0.044 0.000 1.629 184 M HN 0.133 nan 8.290 nan 0.000 0.461 185 R N 1.660 122.161 120.500 0.003 0.000 2.487 185 R HA 0.348 4.669 4.340 -0.031 0.000 0.288 185 R C -1.500 174.810 176.300 0.017 0.000 1.394 185 R CA -0.508 55.600 56.100 0.012 0.000 1.155 185 R CB 0.842 31.164 30.300 0.037 0.000 1.156 185 R HN 0.534 nan 8.270 nan 0.000 0.553 186 D N 3.209 123.615 120.400 0.010 0.000 2.738 186 D HA 0.075 4.696 4.640 -0.031 0.000 0.218 186 D C 0.085 176.386 176.300 0.002 0.000 1.345 186 D CA -0.502 53.516 54.000 0.029 0.000 0.943 186 D CB 1.638 42.467 40.800 0.048 0.000 1.514 186 D HN 0.413 nan 8.370 nan 0.000 0.585 187 I N 3.569 124.109 120.570 -0.050 0.000 2.676 187 I HA -0.171 3.980 4.170 -0.031 0.000 0.259 187 I C 0.963 176.969 176.117 -0.184 0.000 1.194 187 I CA 0.821 61.982 61.300 -0.233 0.000 1.473 187 I CB 0.151 37.785 38.000 -0.609 0.000 1.096 187 I HN 0.393 nan 8.210 nan 0.000 0.443 188 Y N -0.454 119.762 120.300 -0.139 0.000 2.220 188 Y HA -0.154 4.377 4.550 -0.031 0.000 0.291 188 Y C 2.425 178.331 175.900 0.010 0.000 1.129 188 Y CA 1.322 59.421 58.100 -0.002 0.000 1.161 188 Y CB -0.869 37.601 38.460 0.016 0.000 0.997 188 Y HN -0.071 nan 8.280 nan 0.000 0.522 189 V N -0.094 119.900 119.914 0.133 0.000 2.295 189 V HA -0.343 3.758 4.120 -0.031 0.000 0.246 189 V C 2.559 178.603 176.094 -0.084 0.000 1.049 189 V CA 1.731 64.050 62.300 0.032 0.000 1.024 189 V CB -1.419 30.431 31.823 0.047 0.000 0.648 189 V HN 0.456 nan 8.190 nan 0.000 0.447 190 A N -0.352 122.402 122.820 -0.110 0.000 1.903 190 A HA -0.268 4.033 4.320 -0.031 0.000 0.219 190 A C 2.032 179.399 177.584 -0.361 0.000 1.191 190 A CA 2.350 54.219 52.037 -0.280 0.000 0.638 190 A CB -0.843 17.951 19.000 -0.342 0.000 0.823 190 A HN 0.504 nan 8.150 nan 0.000 0.451 191 F N -0.717 119.133 119.950 -0.166 0.000 2.325 191 F HA 0.012 4.520 4.527 -0.031 0.000 0.299 191 F C 2.509 178.250 175.800 -0.098 0.000 1.090 191 F CA 1.220 59.126 58.000 -0.157 0.000 1.392 191 F CB -0.125 38.756 39.000 -0.198 0.000 1.053 191 F HN 0.099 nan 8.300 nan 0.000 0.521 192 R N -0.165 120.380 120.500 0.074 0.000 2.090 192 R HA -0.054 4.268 4.340 -0.031 0.000 0.228 192 R C 2.451 178.781 176.300 0.049 0.000 1.110 192 R CA 1.008 57.159 56.100 0.084 0.000 0.973 192 R CB -0.581 29.761 30.300 0.070 0.000 0.869 192 R HN 0.240 nan 8.270 nan 0.000 0.440 193 A N 0.706 123.469 122.820 -0.094 0.000 1.877 193 A HA -0.131 4.171 4.320 -0.031 0.000 0.216 193 A C 2.304 179.832 177.584 -0.092 0.000 1.186 193 A CA 1.420 53.368 52.037 -0.149 0.000 0.620 193 A CB -0.670 18.037 19.000 -0.488 0.000 0.822 193 A HN 0.105 nan 8.150 nan 0.000 0.443 194 V N -0.403 119.451 119.914 -0.100 0.000 2.250 194 V HA -0.359 3.742 4.120 -0.031 0.000 0.250 194 V C 2.510 178.730 176.094 0.210 0.000 1.060 194 V CA 2.780 65.105 62.300 0.040 0.000 1.030 194 V CB -0.989 30.775 31.823 -0.098 0.000 0.643 194 V HN 0.835 nan 8.190 nan 0.000 0.445 195 H N 0.460 119.609 119.070 0.133 0.000 2.357 195 H HA -0.073 4.464 4.556 -0.031 0.000 0.301 195 H C 2.215 177.642 175.328 0.164 0.000 1.082 195 H CA 1.870 58.047 56.048 0.216 0.000 1.342 195 H CB -0.100 29.787 29.762 0.209 0.000 1.389 195 H HN 0.365 nan 8.280 nan 0.000 0.511 196 N N 0.170 118.945 118.700 0.126 0.000 2.289 196 N HA -0.112 4.609 4.740 -0.031 0.000 0.184 196 N C 2.012 177.590 175.510 0.113 0.000 1.016 196 N CA 0.799 53.908 53.050 0.098 0.000 0.872 196 N CB -0.218 38.358 38.487 0.148 0.000 0.973 196 N HN 0.363 nan 8.380 nan 0.000 0.433 197 L N 0.549 121.785 121.223 0.022 0.000 2.017 197 L HA -0.127 4.194 4.340 -0.031 0.000 0.208 197 L C 2.253 179.098 176.870 -0.042 0.000 1.073 197 L CA 0.965 55.695 54.840 -0.183 0.000 0.745 197 L CB -0.405 41.430 42.059 -0.373 0.000 0.894 197 L HN 0.109 nan 8.230 nan 0.000 0.432 198 L N -0.922 120.338 121.223 0.062 0.000 2.046 198 L HA -0.205 4.116 4.340 -0.031 0.000 0.208 198 L C 2.831 179.751 176.870 0.084 0.000 1.077 198 L CA 1.266 56.176 54.840 0.116 0.000 0.747 198 L CB -0.386 41.738 42.059 0.109 0.000 0.896 198 L HN 0.182 nan 8.230 nan 0.000 0.432 199 R N -0.378 120.106 120.500 -0.027 0.000 2.081 199 R HA -0.133 4.188 4.340 -0.031 0.000 0.235 199 R C 2.401 178.730 176.300 0.049 0.000 1.131 199 R CA 1.321 57.405 56.100 -0.028 0.000 0.960 199 R CB -0.492 29.761 30.300 -0.079 0.000 0.856 199 R HN 0.357 nan 8.270 nan 0.000 0.436 200 A N 0.650 123.527 122.820 0.095 0.000 1.873 200 A HA -0.234 4.067 4.320 -0.031 0.000 0.215 200 A C 1.952 179.699 177.584 0.273 0.000 1.186 200 A CA 1.811 53.961 52.037 0.189 0.000 0.616 200 A CB -0.841 18.265 19.000 0.175 0.000 0.823 200 A HN 0.503 nan 8.150 nan 0.000 0.442 201 H N 0.427 119.529 119.070 0.055 0.000 2.292 201 H HA -0.157 4.380 4.556 -0.032 0.000 0.292 201 H C 1.999 177.383 175.328 0.094 0.000 1.100 201 H CA 2.746 58.847 56.048 0.089 0.000 1.238 201 H CB -0.426 29.318 29.762 -0.029 0.000 1.355 201 H HN 0.369 nan 8.280 nan 0.000 0.484 202 A N 0.801 123.463 122.820 -0.263 0.000 1.969 202 A HA -0.097 4.205 4.320 -0.031 0.000 0.218 202 A C 2.431 179.924 177.584 -0.150 0.000 1.169 202 A CA 1.276 53.131 52.037 -0.304 0.000 0.635 202 A CB -0.325 18.617 19.000 -0.095 0.000 0.810 202 A HN 0.373 nan 8.150 nan 0.000 0.445 203 R N -0.363 120.117 120.500 -0.033 0.000 2.092 203 R HA -0.016 4.306 4.340 -0.031 0.000 0.231 203 R C 2.371 178.674 176.300 0.006 0.000 1.119 203 R CA 1.315 57.417 56.100 0.004 0.000 0.970 203 R CB -0.898 29.433 30.300 0.051 0.000 0.864 203 R HN 0.528 nan 8.270 nan 0.000 0.440 204 A N 0.482 123.324 122.820 0.037 0.000 1.897 204 A HA -0.076 4.225 4.320 -0.031 0.000 0.215 204 A C 2.417 180.035 177.584 0.057 0.000 1.181 204 A CA 1.246 53.297 52.037 0.023 0.000 0.620 204 A CB -0.515 18.501 19.000 0.027 0.000 0.821 204 A HN 0.081 nan 8.150 nan 0.000 0.443 205 V N 0.487 120.340 119.914 -0.102 0.000 2.332 205 V HA -0.293 3.808 4.120 -0.031 0.000 0.248 205 V C 2.533 178.600 176.094 -0.045 0.000 1.055 205 V CA 2.413 64.628 62.300 -0.141 0.000 1.038 205 V CB -0.697 30.947 31.823 -0.299 0.000 0.651 205 V HN 0.669 nan 8.190 nan 0.000 0.450 206 K N -0.159 120.206 120.400 -0.059 0.000 2.097 206 K HA -0.151 4.151 4.320 -0.031 0.000 0.206 206 K C 2.037 178.624 176.600 -0.023 0.000 1.049 206 K CA 1.474 57.737 56.287 -0.039 0.000 0.933 206 K CB -0.128 32.347 32.500 -0.042 0.000 0.717 206 K HN 0.349 nan 8.250 nan 0.000 0.442 207 V N 0.937 120.858 119.914 0.011 0.000 2.548 207 V HA -0.190 3.911 4.120 -0.031 0.000 0.249 207 V C 1.913 177.998 176.094 -0.015 0.000 1.055 207 V CA 1.464 63.781 62.300 0.028 0.000 1.065 207 V CB -0.528 31.338 31.823 0.072 0.000 0.681 207 V HN 0.322 nan 8.190 nan 0.000 0.462 208 F N 1.376 121.164 119.950 -0.269 0.000 2.161 208 F HA -0.165 4.343 4.527 -0.032 0.000 0.300 208 F C 2.481 178.003 175.800 -0.463 0.000 1.089 208 F CA 1.520 59.073 58.000 -0.745 0.000 1.282 208 F CB -0.104 38.389 39.000 -0.845 0.000 1.010 208 F HN 0.018 nan 8.300 nan 0.000 0.485 209 R N 0.610 120.995 120.500 -0.192 0.000 2.148 209 R HA -0.069 4.252 4.340 -0.031 0.000 0.223 209 R C 1.852 178.016 176.300 -0.225 0.000 1.088 209 R CA 1.213 57.195 56.100 -0.198 0.000 0.985 209 R CB -0.914 29.341 30.300 -0.075 0.000 0.880 209 R HN 0.460 nan 8.270 nan 0.000 0.451 210 E N -0.246 119.837 120.200 -0.195 0.000 2.371 210 E HA -0.052 4.279 4.350 -0.031 0.000 0.194 210 E C 1.040 177.521 176.600 -0.198 0.000 1.012 210 E CA 1.386 57.692 56.400 -0.157 0.000 0.860 210 E CB 0.333 29.973 29.700 -0.101 0.000 0.811 210 E HN 0.446 nan 8.360 nan 0.000 0.502 211 T N -3.700 110.665 114.554 -0.316 0.000 2.992 211 T HA 0.190 4.521 4.350 -0.031 0.000 0.255 211 T C 0.364 174.802 174.700 -0.437 0.000 0.938 211 T CA -0.348 61.569 62.100 -0.306 0.000 0.895 211 T CB 0.549 69.294 68.868 -0.205 0.000 1.221 211 T HN -0.135 nan 8.240 nan 0.000 0.512 212 V N 1.938 121.397 119.914 -0.758 0.000 2.443 212 V HA 0.796 4.897 4.120 -0.031 0.000 0.293 212 V C -0.051 175.671 176.094 -0.620 0.000 1.021 212 V CA -1.135 60.695 62.300 -0.783 0.000 0.848 212 V CB 0.935 32.023 31.823 -1.224 0.000 0.998 212 V HN 0.640 nan 8.190 nan 0.000 0.424 213 K N 0.929 121.140 120.400 -0.315 0.000 2.130 213 K HA 0.615 4.916 4.320 -0.031 0.000 0.268 213 K C 0.761 177.297 176.600 -0.107 0.000 0.983 213 K CA 0.351 56.526 56.287 -0.188 0.000 0.893 213 K CB 0.396 nan 32.500 nan 0.000 1.066 213 K HN 1.813 nan 8.250 nan 0.000 0.450 214 D N -0.478 119.890 120.400 -0.053 0.000 3.077 214 D HA -0.095 4.526 4.640 -0.031 0.000 0.212 214 D C 0.813 177.152 176.300 0.065 0.000 1.125 214 D CA 1.787 55.794 54.000 0.013 0.000 0.970 214 D CB -1.675 nan 40.800 nan 0.000 1.110 214 D HN 1.622 nan 8.370 nan 0.000 0.419 215 G N -1.462 107.378 108.800 0.067 0.000 2.425 215 G HA2 0.840 4.781 3.960 -0.031 0.000 0.302 215 G HA3 0.840 4.781 3.960 -0.031 0.000 0.302 215 G C -0.009 175.161 174.900 0.450 0.000 1.159 215 G CA 0.843 46.130 45.100 0.312 0.000 0.865 215 G HN 1.394 nan 8.290 nan 0.000 0.515 216 K N 0.439 121.078 120.400 0.398 0.000 2.270 216 K HA 0.775 5.076 4.320 -0.031 0.000 0.255 216 K C -0.979 175.661 176.600 0.067 0.000 0.936 216 K CA -0.803 55.643 56.287 0.265 0.000 0.809 216 K CB 1.952 34.593 32.500 0.235 0.000 1.131 216 K HN 0.719 nan 8.250 nan 0.000 0.427 217 I N 1.398 121.859 120.570 -0.181 0.000 2.582 217 I HA 0.756 4.907 4.170 -0.031 0.000 0.292 217 I C 0.195 175.911 176.117 -0.669 0.000 1.066 217 I CA -0.433 60.548 61.300 -0.532 0.000 1.053 217 I CB 2.231 39.505 38.000 -1.210 0.000 1.241 217 I HN 0.845 nan 8.210 nan 0.000 0.421 218 G N 6.462 114.629 108.800 -1.053 0.000 3.135 218 G HA2 0.725 4.666 3.960 -0.031 0.000 0.278 218 G HA3 0.725 4.666 3.960 -0.031 0.000 0.278 218 G C -1.861 172.643 174.900 -0.660 0.000 1.302 218 G CA -0.620 43.638 45.100 -1.403 0.000 0.880 218 G HN 0.664 nan 8.290 nan 0.000 0.574 219 I N -0.889 119.317 120.570 -0.606 0.000 2.787 219 I HA 0.565 4.716 4.170 -0.031 0.000 0.294 219 I C -1.538 174.123 176.117 -0.761 0.000 1.365 219 I CA -0.819 60.131 61.300 -0.584 0.000 1.029 219 I CB 2.215 39.800 38.000 -0.693 0.000 1.313 219 I HN 0.371 nan 8.210 nan 0.000 0.431 220 V N 6.847 126.291 119.914 -0.782 0.000 2.555 220 V HA 0.570 4.671 4.120 -0.031 0.000 0.302 220 V C -1.065 174.572 176.094 -0.761 0.000 1.038 220 V CA -0.329 61.615 62.300 -0.593 0.000 0.887 220 V CB 1.696 33.364 31.823 -0.259 0.000 0.991 220 V HN 0.444 nan 8.190 nan 0.000 0.434 221 F N 3.778 123.737 119.950 0.016 0.000 2.540 221 F HA 0.476 4.984 4.527 -0.032 0.000 0.317 221 F C 0.457 176.325 175.800 0.112 0.000 1.104 221 F CA -1.347 56.677 58.000 0.040 0.000 0.913 221 F CB 1.554 40.633 39.000 0.131 0.000 1.170 221 F HN 0.560 nan 8.300 nan 0.000 0.450 222 N N 2.843 121.714 118.700 0.285 0.000 2.508 222 N HA 0.225 4.946 4.740 -0.031 0.000 0.264 222 N C -1.132 174.502 175.510 0.207 0.000 1.216 222 N CA -0.168 53.005 53.050 0.204 0.000 0.943 222 N CB 1.010 39.563 38.487 0.110 0.000 1.113 222 N HN 0.608 nan 8.380 nan 0.000 0.447 223 N N -0.517 118.325 118.700 0.236 0.000 2.324 223 N HA 0.401 5.122 4.740 -0.031 0.000 0.285 223 N C -0.973 174.685 175.510 0.246 0.000 1.076 223 N CA -0.654 52.578 53.050 0.305 0.000 0.864 223 N CB 2.385 41.181 38.487 0.515 0.000 1.632 223 N HN 0.753 nan 8.380 nan 0.000 0.478 224 G N 0.153 109.031 108.800 0.130 0.000 2.481 224 G HA2 0.396 4.337 3.960 -0.031 0.000 0.315 224 G HA3 0.396 4.337 3.960 -0.031 0.000 0.315 224 G C -1.746 173.074 174.900 -0.134 0.000 1.231 224 G CA -0.281 44.727 45.100 -0.153 0.000 0.968 224 G HN 0.422 nan 8.290 nan 0.000 0.482 225 Y N 1.950 122.166 120.300 -0.140 0.000 2.454 225 Y HA 0.607 5.139 4.550 -0.030 0.000 0.345 225 Y C -1.077 174.547 175.900 -0.460 0.000 0.970 225 Y CA -2.176 55.772 58.100 -0.252 0.000 1.204 225 Y CB 0.021 38.471 38.460 -0.017 0.000 1.122 225 Y HN 0.255 nan 8.280 nan 0.000 0.514 226 F N 4.433 124.167 119.950 -0.360 0.000 2.408 226 F HA 0.434 4.943 4.527 -0.030 0.000 0.344 226 F C 0.225 175.648 175.800 -0.628 0.000 1.112 226 F CA -0.536 57.262 58.000 -0.337 0.000 1.096 226 F CB 0.990 39.909 39.000 -0.135 0.000 1.129 226 F HN 0.386 nan 8.300 nan 0.000 0.486 227 E N 4.375 124.386 120.200 -0.315 0.000 2.256 227 E HA 0.375 4.706 4.350 -0.031 0.000 0.267 227 E C -2.622 173.921 176.600 -0.095 0.000 0.892 227 E CA -2.333 53.883 56.400 -0.306 0.000 0.775 227 E CB 2.234 31.716 29.700 -0.363 0.000 1.207 227 E HN 0.206 nan 8.360 nan 0.000 0.420 228 P HA 0.068 nan 4.420 nan 0.000 0.277 228 P C -0.263 177.037 177.300 0.000 0.000 1.240 228 P CA 0.010 63.102 63.100 -0.014 0.000 0.798 228 P CB 1.289 32.986 31.700 -0.004 0.000 0.979 229 A N 2.388 125.219 122.820 0.018 0.000 1.930 229 A HA 0.049 4.350 4.320 -0.031 0.000 0.215 229 A C 1.220 178.820 177.584 0.026 0.000 1.176 229 A CA 1.599 53.653 52.037 0.028 0.000 0.632 229 A CB -0.735 18.287 19.000 0.037 0.000 0.819 229 A HN 0.714 nan 8.150 nan 0.000 0.445 230 S N -2.988 112.727 115.700 0.025 0.000 2.709 230 S HA 0.594 5.045 4.470 -0.031 0.000 0.302 230 S C 0.377 174.988 174.600 0.019 0.000 1.127 230 S CA 0.473 58.688 58.200 0.023 0.000 0.905 230 S CB 1.486 64.702 63.200 0.027 0.000 1.151 230 S HN 0.607 nan 8.310 nan 0.000 0.510 231 E N -0.686 119.525 120.200 0.018 0.000 2.494 231 E HA 0.304 4.635 4.350 -0.031 0.000 0.193 231 E C 0.803 177.409 176.600 0.009 0.000 1.074 231 E CA 0.501 56.910 56.400 0.015 0.000 0.867 231 E CB -1.363 28.347 29.700 0.017 0.000 0.924 231 E HN 1.116 nan 8.360 nan 0.000 0.502 232 K N 0.787 121.192 120.400 0.008 0.000 2.436 232 K HA 0.142 4.443 4.320 -0.031 0.000 0.275 232 K C 0.856 177.446 176.600 -0.017 0.000 0.999 232 K CA 0.313 56.598 56.287 -0.003 0.000 0.980 232 K CB -0.106 32.395 32.500 0.002 0.000 0.919 232 K HN 0.531 nan 8.250 nan 0.000 0.484 233 E N 0.764 120.943 120.200 -0.035 0.000 2.072 233 E HA -0.304 4.027 4.350 -0.031 0.000 0.218 233 E C 2.042 178.594 176.600 -0.079 0.000 1.051 233 E CA 2.292 58.659 56.400 -0.055 0.000 0.880 233 E CB 0.154 29.808 29.700 -0.076 0.000 0.783 233 E HN 0.854 nan 8.360 nan 0.000 0.473 234 E N 0.501 120.615 120.200 -0.142 0.000 2.160 234 E HA -0.238 4.093 4.350 -0.031 0.000 0.195 234 E C 1.498 178.065 176.600 -0.056 0.000 0.991 234 E CA 1.562 57.823 56.400 -0.231 0.000 0.810 234 E CB -0.341 29.022 29.700 -0.561 0.000 0.742 234 E HN 0.300 nan 8.360 nan 0.000 0.466 235 D N 1.138 121.542 120.400 0.006 0.000 2.117 235 D HA -0.030 4.591 4.640 -0.031 0.000 0.198 235 D C 2.152 178.465 176.300 0.021 0.000 0.982 235 D CA 0.969 54.994 54.000 0.042 0.000 0.828 235 D CB -0.206 40.616 40.800 0.037 0.000 0.967 235 D HN 0.252 nan 8.370 nan 0.000 0.464 236 I N 0.141 120.716 120.570 0.009 0.000 2.315 236 I HA -0.172 3.979 4.170 -0.031 0.000 0.248 236 I C 2.478 178.611 176.117 0.026 0.000 1.117 236 I CA 0.694 62.004 61.300 0.017 0.000 1.404 236 I CB -0.100 37.909 38.000 0.016 0.000 1.071 236 I HN -0.079 nan 8.210 nan 0.000 0.419 237 R N 1.183 121.689 120.500 0.011 0.000 2.096 237 R HA -0.158 4.163 4.340 -0.031 0.000 0.235 237 R C 2.348 178.681 176.300 0.055 0.000 1.127 237 R CA 1.429 57.543 56.100 0.023 0.000 0.968 237 R CB -0.191 30.097 30.300 -0.021 0.000 0.861 237 R HN 0.353 nan 8.270 nan 0.000 0.440 238 A N 0.257 123.105 122.820 0.045 0.000 1.933 238 A HA -0.106 4.195 4.320 -0.031 0.000 0.218 238 A C 2.227 179.825 177.584 0.024 0.000 1.175 238 A CA 1.490 53.556 52.037 0.048 0.000 0.628 238 A CB -0.510 18.512 19.000 0.038 0.000 0.814 238 A HN 0.220 nan 8.150 nan 0.000 0.444 239 V N -0.270 119.650 119.914 0.010 0.000 2.287 239 V HA -0.286 3.815 4.120 -0.031 0.000 0.248 239 V C 2.632 178.754 176.094 0.047 0.000 1.053 239 V CA 2.434 64.735 62.300 0.001 0.000 1.027 239 V CB -0.764 31.072 31.823 0.021 0.000 0.646 239 V HN 0.630 nan 8.190 nan 0.000 0.447 240 R N -0.706 119.849 120.500 0.093 0.000 2.096 240 R HA -0.231 4.090 4.340 -0.031 0.000 0.240 240 R C 2.194 178.555 176.300 0.102 0.000 1.139 240 R CA 2.315 58.495 56.100 0.133 0.000 0.952 240 R CB -0.562 29.807 30.300 0.115 0.000 0.854 240 R HN 0.525 nan 8.270 nan 0.000 0.436 241 F N 0.256 120.186 119.950 -0.034 0.000 2.126 241 F HA -0.265 4.243 4.527 -0.031 0.000 0.299 241 F C 1.883 177.615 175.800 -0.114 0.000 1.096 241 F CA 1.554 59.510 58.000 -0.073 0.000 1.255 241 F CB -0.059 38.864 39.000 -0.128 0.000 0.997 241 F HN 0.016 nan 8.300 nan 0.000 0.479 242 M N -0.547 118.912 119.600 -0.235 0.000 2.200 242 M HA -0.161 4.301 4.480 -0.031 0.000 0.265 242 M C 2.246 178.210 176.300 -0.559 0.000 1.066 242 M CA 1.734 56.665 55.300 -0.614 0.000 1.127 242 M CB -1.794 30.128 32.600 -1.130 0.000 1.379 242 M HN 0.359 nan 8.290 nan 0.000 0.420 243 H N 0.701 119.603 119.070 -0.281 0.000 2.321 243 H HA -0.101 4.436 4.556 -0.032 0.000 0.300 243 H C 1.990 177.214 175.328 -0.174 0.000 1.087 243 H CA 2.124 58.154 56.048 -0.030 0.000 1.319 243 H CB -0.026 29.856 29.762 0.199 0.000 1.379 243 H HN 0.423 nan 8.280 nan 0.000 0.501 244 Q N -1.406 118.220 119.800 -0.290 0.000 2.084 244 Q HA -0.136 4.185 4.340 -0.031 0.000 0.202 244 Q C 1.827 177.636 176.000 -0.319 0.000 0.978 244 Q CA 1.600 57.215 55.803 -0.314 0.000 0.844 244 Q CB -0.128 28.513 28.738 -0.162 0.000 0.898 244 Q HN 0.466 nan 8.270 nan 0.000 0.426 245 F N 0.927 120.501 119.950 -0.627 0.000 2.188 245 F HA 0.064 4.572 4.527 -0.031 0.000 0.289 245 F C 1.713 177.271 175.800 -0.403 0.000 1.082 245 F CA 0.941 58.641 58.000 -0.500 0.000 1.282 245 F CB -0.153 38.365 39.000 -0.803 0.000 1.060 245 F HN -0.045 nan 8.300 nan 0.000 0.493 246 N N 0.359 118.623 118.700 -0.726 0.000 2.416 246 N HA -0.057 4.664 4.740 -0.031 0.000 0.177 246 N C 0.019 175.108 175.510 -0.702 0.000 1.036 246 N CA 0.342 52.733 53.050 -1.099 0.000 0.901 246 N CB -0.084 37.997 38.487 -0.677 0.000 0.976 246 N HN 0.261 nan 8.380 nan 0.000 0.444 247 N N 0.372 118.826 118.700 -0.410 0.000 2.604 247 N HA 0.057 4.778 4.740 -0.031 0.000 0.297 247 N C 1.127 176.416 175.510 -0.368 0.000 1.266 247 N CA -0.492 52.389 53.050 -0.281 0.000 0.961 247 N CB -0.070 38.274 38.487 -0.239 0.000 1.166 247 N HN 0.045 nan 8.380 nan 0.000 0.601 248 Y N -0.736 119.490 120.300 -0.123 0.000 2.228 248 Y HA -0.009 4.522 4.550 -0.031 0.000 0.285 248 Y C -1.204 174.432 175.900 -0.440 0.000 1.178 248 Y CA 1.024 58.881 58.100 -0.405 0.000 1.202 248 Y CB -2.291 36.047 38.460 -0.202 0.000 0.974 248 Y HN 0.438 nan 8.280 nan 0.000 0.527 249 P HA -0.169 nan 4.420 nan 0.000 0.220 249 P C 1.852 179.028 177.300 -0.207 0.000 1.148 249 P CA 1.159 64.155 63.100 -0.173 0.000 0.803 249 P CB -0.112 31.475 31.700 -0.188 0.000 0.782 250 L N -1.605 119.441 121.223 -0.295 0.000 2.081 250 L HA -0.164 4.157 4.340 -0.031 0.000 0.212 250 L C 1.703 178.245 176.870 -0.546 0.000 1.080 250 L CA 2.088 56.708 54.840 -0.367 0.000 0.754 250 L CB -1.092 40.656 42.059 -0.518 0.000 0.893 250 L HN -0.103 nan 8.230 nan 0.000 0.433 251 F N -2.578 117.224 119.950 -0.247 0.000 2.653 251 F HA 0.170 4.678 4.527 -0.031 0.000 0.288 251 F C 1.995 177.615 175.800 -0.301 0.000 1.121 251 F CA 0.098 57.948 58.000 -0.250 0.000 1.384 251 F CB -0.201 38.615 39.000 -0.308 0.000 1.115 251 F HN -0.151 nan 8.300 nan 0.000 0.599 252 L N -0.298 120.748 121.223 -0.295 0.000 2.270 252 L HA -0.065 4.256 4.340 -0.031 0.000 0.210 252 L C 1.889 178.465 176.870 -0.489 0.000 1.104 252 L CA 0.769 55.363 54.840 -0.409 0.000 0.804 252 L CB -0.474 41.190 42.059 -0.659 0.000 0.937 252 L HN 0.160 nan 8.230 nan 0.000 0.450 253 N N 0.059 118.578 118.700 -0.302 0.000 2.058 253 N HA -0.132 4.589 4.740 -0.031 0.000 0.191 253 N C -0.963 174.540 175.510 -0.013 0.000 1.037 253 N CA 1.480 54.557 53.050 0.045 0.000 0.848 253 N CB -0.575 38.001 38.487 0.149 0.000 1.021 253 N HN 0.042 nan 8.380 nan 0.000 0.422 254 P HA -0.149 nan 4.420 nan 0.000 0.213 254 P C 1.225 178.471 177.300 -0.090 0.000 1.170 254 P CA 1.287 64.276 63.100 -0.184 0.000 0.902 254 P CB 0.006 31.515 31.700 -0.320 0.000 0.789 255 I N -2.897 117.615 120.570 -0.098 0.000 2.163 255 I HA -0.282 3.869 4.170 -0.031 0.000 0.243 255 I C 2.194 178.182 176.117 -0.215 0.000 1.085 255 I CA 1.770 62.978 61.300 -0.153 0.000 1.347 255 I CB -0.571 37.310 38.000 -0.197 0.000 1.044 255 I HN -0.041 nan 8.210 nan 0.000 0.408 256 Y N -0.082 120.207 120.300 -0.018 0.000 2.436 256 Y HA 0.078 4.609 4.550 -0.032 0.000 0.288 256 Y C 2.246 178.205 175.900 0.099 0.000 1.112 256 Y CA 0.658 58.798 58.100 0.068 0.000 1.220 256 Y CB 0.103 38.659 38.460 0.160 0.000 1.073 256 Y HN -0.031 nan 8.280 nan 0.000 0.552 257 R N -1.396 119.241 120.500 0.229 0.000 2.446 257 R HA 0.296 4.617 4.340 -0.031 0.000 0.254 257 R C 1.034 177.387 176.300 0.089 0.000 0.918 257 R CA 0.590 56.793 56.100 0.172 0.000 1.069 257 R CB 0.910 31.337 30.300 0.212 0.000 1.194 257 R HN 0.245 nan 8.270 nan 0.000 0.534 258 G N 1.783 110.610 108.800 0.045 0.000 2.137 258 G HA2 -0.240 3.701 3.960 -0.031 0.000 0.237 258 G HA3 -0.240 3.701 3.960 -0.031 0.000 0.237 258 G C -0.484 174.420 174.900 0.008 0.000 1.002 258 G CA 0.491 45.598 45.100 0.013 0.000 0.702 258 G HN 0.363 nan 8.290 nan 0.000 0.515 259 D N -2.005 118.392 120.400 -0.005 0.000 2.653 259 D HA 0.490 5.111 4.640 -0.031 0.000 0.258 259 D C -0.290 175.964 176.300 -0.076 0.000 1.252 259 D CA -0.643 53.365 54.000 0.013 0.000 0.777 259 D CB 0.575 41.441 40.800 0.111 0.000 1.339 259 D HN -0.041 nan 8.370 nan 0.000 0.422 260 Y N 0.420 120.791 120.300 0.119 0.000 2.357 260 Y HA 0.294 4.825 4.550 -0.032 0.000 0.340 260 Y C -1.429 174.493 175.900 0.036 0.000 1.260 260 Y CA -0.991 57.123 58.100 0.022 0.000 1.425 260 Y CB -0.107 38.316 38.460 -0.063 0.000 1.326 260 Y HN 0.091 nan 8.280 nan 0.000 0.580 261 P HA -0.028 nan 4.420 nan 0.000 0.267 261 P C 0.366 177.736 177.300 0.117 0.000 1.200 261 P CA 0.071 63.248 63.100 0.128 0.000 0.772 261 P CB 0.534 32.278 31.700 0.074 0.000 0.855 262 E N 2.470 122.729 120.200 0.097 0.000 2.153 262 E HA -0.148 4.183 4.350 -0.031 0.000 0.194 262 E C 1.138 177.790 176.600 0.086 0.000 0.988 262 E CA 1.223 57.673 56.400 0.084 0.000 0.811 262 E CB -0.661 29.081 29.700 0.069 0.000 0.746 262 E HN 0.363 nan 8.360 nan 0.000 0.466 263 L N 0.928 122.213 121.223 0.103 0.000 2.270 263 L HA -0.037 4.284 4.340 -0.031 0.000 0.210 263 L C 2.476 179.485 176.870 0.232 0.000 1.104 263 L CA 0.142 55.084 54.840 0.170 0.000 0.804 263 L CB -0.080 42.112 42.059 0.221 0.000 0.937 263 L HN 0.049 nan 8.230 nan 0.000 0.450 264 V N 0.408 120.397 119.914 0.124 0.000 2.343 264 V HA -0.282 3.819 4.120 -0.031 0.000 0.247 264 V C 2.411 178.520 176.094 0.024 0.000 1.051 264 V CA 1.648 64.019 62.300 0.118 0.000 1.036 264 V CB -0.316 31.558 31.823 0.085 0.000 0.654 264 V HN 0.346 nan 8.190 nan 0.000 0.451 265 L N -0.500 120.722 121.223 -0.002 0.000 2.083 265 L HA -0.197 4.124 4.340 -0.031 0.000 0.209 265 L C 2.566 179.377 176.870 -0.098 0.000 1.083 265 L CA 1.632 56.422 54.840 -0.083 0.000 0.752 265 L CB -0.575 41.488 42.059 0.006 0.000 0.899 265 L HN 0.375 nan 8.230 nan 0.000 0.433 266 E N -0.498 119.699 120.200 -0.006 0.000 2.118 266 E HA -0.261 4.070 4.350 -0.031 0.000 0.195 266 E C 1.964 178.546 176.600 -0.031 0.000 0.992 266 E CA 1.434 57.826 56.400 -0.013 0.000 0.804 266 E CB -0.082 29.642 29.700 0.039 0.000 0.741 266 E HN 0.369 nan 8.360 nan 0.000 0.458 267 F N 0.258 120.124 119.950 -0.139 0.000 2.128 267 F HA 0.032 4.540 4.527 -0.031 0.000 0.295 267 F C 1.682 177.251 175.800 -0.384 0.000 1.100 267 F CA 1.569 59.452 58.000 -0.194 0.000 1.260 267 F CB 0.008 38.985 39.000 -0.037 0.000 1.009 267 F HN -0.083 nan 8.300 nan 0.000 0.476 268 A N -0.392 121.986 122.820 -0.737 0.000 2.545 268 A HA 0.263 4.564 4.320 -0.031 0.000 0.263 268 A C 1.963 178.887 177.584 -1.100 0.000 1.202 268 A CA -0.190 51.084 52.037 -1.272 0.000 0.959 268 A CB -0.571 17.449 19.000 -1.632 0.000 1.124 268 A HN 0.314 nan 8.150 nan 0.000 0.543 269 R N 0.399 120.454 120.500 -0.740 0.000 2.105 269 R HA -0.143 4.179 4.340 -0.031 0.000 0.239 269 R C 1.674 177.647 176.300 -0.546 0.000 1.135 269 R CA 1.611 57.391 56.100 -0.534 0.000 0.967 269 R CB -0.034 30.088 30.300 -0.297 0.000 0.861 269 R HN 0.446 nan 8.270 nan 0.000 0.442 270 E N -0.199 119.566 120.200 -0.725 0.000 2.268 270 E HA -0.165 4.166 4.350 -0.031 0.000 0.195 270 E C 1.065 177.305 176.600 -0.600 0.000 0.995 270 E CA 0.931 56.972 56.400 -0.598 0.000 0.836 270 E CB 0.079 29.418 29.700 -0.602 0.000 0.763 270 E HN 0.444 nan 8.360 nan 0.000 0.491 271 Y N -0.488 119.395 120.300 -0.696 0.000 2.523 271 Y HA 0.197 4.728 4.550 -0.032 0.000 0.279 271 Y C 1.200 176.848 175.900 -0.419 0.000 1.139 271 Y CA -0.059 57.562 58.100 -0.799 0.000 1.296 271 Y CB -0.074 37.803 38.460 -0.970 0.000 1.045 271 Y HN -0.122 nan 8.280 nan 0.000 0.538 272 L N 1.697 122.729 121.223 -0.318 0.000 2.399 272 L HA 0.318 4.639 4.340 -0.031 0.000 0.266 272 L C -2.051 174.759 176.870 -0.100 0.000 1.114 272 L CA -2.090 52.594 54.840 -0.261 0.000 0.804 272 L CB 0.634 42.355 42.059 -0.562 0.000 1.146 272 L HN -0.145 nan 8.230 nan 0.000 0.451 273 P HA -0.037 nan 4.420 nan 0.000 0.265 273 P C -0.701 176.641 177.300 0.069 0.000 1.187 273 P CA -0.037 63.073 63.100 0.017 0.000 0.766 273 P CB 0.346 32.045 31.700 -0.002 0.000 0.820 274 E N 2.920 123.151 120.200 0.052 0.000 2.465 274 E HA -0.089 4.242 4.350 -0.031 0.000 0.260 274 E C 0.283 176.898 176.600 0.024 0.000 0.980 274 E CA 0.246 56.670 56.400 0.041 0.000 0.927 274 E CB -0.211 29.501 29.700 0.020 0.000 0.934 274 E HN 0.400 nan 8.360 nan 0.000 0.459 275 N N 2.051 120.740 118.700 -0.020 0.000 2.782 275 N HA -0.291 4.431 4.740 -0.031 0.000 0.251 275 N C 0.508 175.944 175.510 -0.124 0.000 1.101 275 N CA 1.235 54.230 53.050 -0.092 0.000 0.764 275 N CB -2.012 36.448 38.487 -0.045 0.000 1.122 275 N HN 0.650 nan 8.380 nan 0.000 0.561 276 Y N 0.224 120.463 120.300 -0.101 0.000 2.298 276 Y HA -0.069 4.462 4.550 -0.032 0.000 0.287 276 Y C 2.082 177.990 175.900 0.013 0.000 1.164 276 Y CA 1.723 59.691 58.100 -0.219 0.000 1.229 276 Y CB -0.343 37.820 38.460 -0.496 0.000 0.977 276 Y HN 0.094 nan 8.280 nan 0.000 0.538 277 K N 0.355 120.218 120.400 -0.895 0.000 2.365 277 K HA -0.124 4.177 4.320 -0.031 0.000 0.199 277 K C 0.870 177.361 176.600 -0.181 0.000 1.045 277 K CA 1.011 56.964 56.287 -0.558 0.000 0.962 277 K CB -0.122 31.986 32.500 -0.652 0.000 0.759 277 K HN 0.358 nan 8.250 nan 0.000 0.469 278 D N 1.307 121.631 120.400 -0.126 0.000 2.218 278 D HA -0.148 4.473 4.640 -0.031 0.000 0.204 278 D C 0.935 177.247 176.300 0.019 0.000 0.976 278 D CA 1.068 55.044 54.000 -0.040 0.000 0.853 278 D CB -0.000 40.786 40.800 -0.024 0.000 0.939 278 D HN 0.228 nan 8.370 nan 0.000 0.481 279 D N -0.582 119.876 120.400 0.096 0.000 2.349 279 D HA 0.003 4.624 4.640 -0.031 0.000 0.215 279 D C 1.896 178.242 176.300 0.077 0.000 1.016 279 D CA 0.027 54.099 54.000 0.119 0.000 0.870 279 D CB 0.187 41.130 40.800 0.238 0.000 0.917 279 D HN 0.149 nan 8.370 nan 0.000 0.524 280 M N 0.750 120.392 119.600 0.070 0.000 2.175 280 M HA -0.103 4.358 4.480 -0.031 0.000 0.264 280 M C 2.336 178.639 176.300 0.005 0.000 1.063 280 M CA 0.897 56.219 55.300 0.037 0.000 1.119 280 M CB -0.819 31.795 32.600 0.024 0.000 1.377 280 M HN 0.006 nan 8.290 nan 0.000 0.415 281 S N -0.089 115.612 115.700 0.001 0.000 2.423 281 S HA -0.138 4.313 4.470 -0.031 0.000 0.231 281 S C 1.598 176.192 174.600 -0.009 0.000 1.014 281 S CA 1.295 59.492 58.200 -0.005 0.000 0.965 281 S CB -0.179 63.018 63.200 -0.006 0.000 0.785 281 S HN 0.430 nan 8.310 nan 0.000 0.495 282 E N 1.298 121.494 120.200 -0.007 0.000 2.107 282 E HA 0.183 4.514 4.350 -0.031 0.000 0.191 282 E C 1.865 178.453 176.600 -0.021 0.000 0.982 282 E CA 0.951 57.342 56.400 -0.014 0.000 0.809 282 E CB -0.397 29.297 29.700 -0.010 0.000 0.756 282 E HN 0.593 nan 8.360 nan 0.000 0.459 283 I N 1.222 121.783 120.570 -0.014 0.000 2.361 283 I HA -0.284 3.867 4.170 -0.031 0.000 0.251 283 I C 1.707 177.818 176.117 -0.011 0.000 1.133 283 I CA 1.134 62.431 61.300 -0.005 0.000 1.413 283 I CB -0.198 37.791 38.000 -0.017 0.000 1.073 283 I HN 0.138 nan 8.210 nan 0.000 0.424 284 Q N 0.670 120.451 119.800 -0.032 0.000 2.515 284 Q HA -0.098 4.223 4.340 -0.031 0.000 0.214 284 Q C 0.428 176.386 176.000 -0.069 0.000 0.971 284 Q CA 0.006 55.774 55.803 -0.059 0.000 0.952 284 Q CB -0.288 28.428 28.738 -0.037 0.000 0.999 284 Q HN 0.324 nan 8.270 nan 0.000 0.524 285 E N 2.831 122.994 120.200 -0.061 0.000 2.966 285 E HA -0.150 4.181 4.350 -0.031 0.000 0.254 285 E C -0.234 176.311 176.600 -0.090 0.000 0.923 285 E CA 0.408 56.763 56.400 -0.075 0.000 0.960 285 E CB 0.363 30.000 29.700 -0.104 0.000 0.901 285 E HN -0.111 nan 8.360 nan 0.000 0.525 286 K N 5.789 126.146 120.400 -0.071 0.000 2.416 286 K HA 0.068 4.369 4.320 -0.031 0.000 0.283 286 K C 0.091 176.653 176.600 -0.063 0.000 1.037 286 K CA -0.128 56.119 56.287 -0.065 0.000 0.995 286 K CB -0.055 32.435 32.500 -0.016 0.000 0.938 286 K HN 0.630 nan 8.250 nan 0.000 0.475 287 I N 0.394 120.920 120.570 -0.072 0.000 2.947 287 I HA 0.301 4.452 4.170 -0.031 0.000 0.314 287 I C 0.151 176.278 176.117 0.017 0.000 1.028 287 I CA -0.767 60.497 61.300 -0.060 0.000 1.077 287 I CB 1.388 39.343 38.000 -0.076 0.000 1.274 287 I HN 0.412 nan 8.210 nan 0.000 0.485 288 D N 1.629 122.037 120.400 0.014 0.000 2.324 288 D HA 0.182 4.803 4.640 -0.031 0.000 0.212 288 D C -0.139 176.363 176.300 0.336 0.000 0.984 288 D CA 1.265 55.373 54.000 0.179 0.000 0.885 288 D CB 0.504 41.450 40.800 0.243 0.000 0.996 288 D HN 0.551 nan 8.370 nan 0.000 0.505 289 F N -1.246 118.790 119.950 0.143 0.000 2.668 289 F HA 0.591 5.100 4.527 -0.030 0.000 0.309 289 F C -1.419 174.491 175.800 0.183 0.000 1.117 289 F CA -1.414 56.710 58.000 0.208 0.000 0.951 289 F CB 1.187 40.392 39.000 0.341 0.000 1.323 289 F HN -0.405 nan 8.300 nan 0.000 0.451 290 V N 1.969 122.115 119.914 0.387 0.000 2.384 290 V HA 0.716 4.817 4.120 -0.031 0.000 0.287 290 V C 0.382 176.717 176.094 0.401 0.000 1.020 290 V CA -0.477 61.985 62.300 0.269 0.000 0.850 290 V CB 1.237 33.221 31.823 0.268 0.000 0.987 290 V HN 1.142 nan 8.190 nan 0.000 0.436 291 G N 5.231 114.191 108.800 0.267 0.000 2.353 291 G HA2 0.624 4.566 3.960 -0.031 0.000 0.284 291 G HA3 0.624 4.566 3.960 -0.031 0.000 0.284 291 G C -0.807 174.219 174.900 0.209 0.000 1.172 291 G CA -0.423 44.844 45.100 0.279 0.000 0.854 291 G HN 0.591 nan 8.290 nan 0.000 0.485 292 L N 2.386 123.764 121.223 0.258 0.000 2.341 292 L HA 0.386 4.707 4.340 -0.031 0.000 0.278 292 L C -0.724 176.305 176.870 0.264 0.000 1.005 292 L CA -1.177 53.838 54.840 0.293 0.000 0.818 292 L CB 2.006 44.254 42.059 0.314 0.000 1.259 292 L HN 0.346 nan 8.230 nan 0.000 0.418 293 N N 2.178 121.042 118.700 0.273 0.000 2.421 293 N HA 0.466 5.187 4.740 -0.031 0.000 0.285 293 N C -1.411 174.310 175.510 0.352 0.000 1.027 293 N CA -0.255 52.950 53.050 0.258 0.000 0.918 293 N CB 1.660 40.297 38.487 0.251 0.000 1.152 293 N HN 0.428 nan 8.380 nan 0.000 0.485 294 Y N 1.530 121.898 120.300 0.113 0.000 2.470 294 Y HA 0.373 4.904 4.550 -0.032 0.000 0.341 294 Y C -0.903 174.982 175.900 -0.024 0.000 1.021 294 Y CA -0.508 57.689 58.100 0.162 0.000 1.025 294 Y CB 0.987 39.580 38.460 0.223 0.000 1.266 294 Y HN 0.616 nan 8.280 nan 0.000 0.448 295 Y N 1.810 121.679 120.300 -0.720 0.000 2.728 295 Y HA 0.315 4.847 4.550 -0.030 0.000 0.267 295 Y C 0.675 176.372 175.900 -0.340 0.000 1.169 295 Y CA 0.479 58.422 58.100 -0.262 0.000 1.168 295 Y CB 1.091 39.510 38.460 -0.069 0.000 1.370 295 Y HN 0.520 nan 8.280 nan 0.000 0.482 296 S N -0.505 114.845 115.700 -0.583 0.000 2.638 296 S HA 0.799 5.250 4.470 -0.031 0.000 0.274 296 S C -0.795 173.611 174.600 -0.324 0.000 1.157 296 S CA -0.133 57.908 58.200 -0.264 0.000 0.826 296 S CB 1.552 64.597 63.200 -0.258 0.000 1.139 296 S HN 0.336 nan 8.310 nan 0.000 0.474 297 G N 0.730 109.374 108.800 -0.260 0.000 2.533 297 G HA2 0.728 4.669 3.960 -0.031 0.000 0.304 297 G HA3 0.728 4.669 3.960 -0.031 0.000 0.304 297 G C -1.761 172.823 174.900 -0.526 0.000 1.263 297 G CA -0.500 44.464 45.100 -0.227 0.000 0.964 297 G HN 0.719 nan 8.290 nan 0.000 0.479 298 H N -0.048 118.964 119.070 -0.097 0.000 2.894 298 H HA 0.397 4.934 4.556 -0.031 0.000 0.367 298 H C -1.267 174.124 175.328 0.106 0.000 1.144 298 H CA -0.535 55.573 56.048 0.101 0.000 1.180 298 H CB 2.659 32.638 29.762 0.363 0.000 1.758 298 H HN 0.422 nan 8.280 nan 0.000 0.541 299 L N 2.473 123.855 121.223 0.265 0.000 2.309 299 L HA 0.507 4.828 4.340 -0.031 0.000 0.282 299 L C -0.909 176.069 176.870 0.180 0.000 1.036 299 L CA -0.418 54.514 54.840 0.153 0.000 0.806 299 L CB 1.253 43.374 42.059 0.104 0.000 1.220 299 L HN 0.370 nan 8.230 nan 0.000 0.429 300 V N 4.528 124.493 119.914 0.086 0.000 2.925 300 V HA 0.650 4.751 4.120 -0.031 0.000 0.311 300 V C -0.973 175.115 176.094 -0.009 0.000 1.104 300 V CA -0.732 61.569 62.300 0.002 0.000 0.954 300 V CB 2.403 34.199 31.823 -0.045 0.000 1.022 300 V HN 0.880 nan 8.190 nan 0.000 0.427 301 K N 2.942 123.320 120.400 -0.036 0.000 2.508 301 K HA 0.639 4.940 4.320 -0.031 0.000 0.260 301 K C -1.002 175.601 176.600 0.005 0.000 0.949 301 K CA -0.749 55.543 56.287 0.009 0.000 0.834 301 K CB 2.192 34.705 32.500 0.020 0.000 1.365 301 K HN 0.376 nan 8.250 nan 0.000 0.437 302 F N 2.069 121.969 119.950 -0.082 0.000 2.518 302 F HA 0.252 4.760 4.527 -0.032 0.000 0.359 302 F C -0.485 175.265 175.800 -0.083 0.000 1.118 302 F CA 0.815 58.757 58.000 -0.097 0.000 1.287 302 F CB 0.806 39.759 39.000 -0.078 0.000 1.132 302 F HN 0.755 nan 8.300 nan 0.000 0.587 303 D N 6.875 126.645 120.400 -1.051 0.000 2.419 303 D HA 0.260 4.881 4.640 -0.031 0.000 0.219 303 D C -2.466 173.301 176.300 -0.889 0.000 1.349 303 D CA -1.692 51.839 54.000 -0.782 0.000 0.964 303 D CB 1.788 42.370 40.800 -0.363 0.000 1.463 303 D HN 0.131 nan 8.370 nan 0.000 0.573 304 P HA -0.002 nan 4.420 nan 0.000 0.228 304 P C 0.599 177.747 177.300 -0.253 0.000 1.151 304 P CA 0.815 63.628 63.100 -0.478 0.000 0.770 304 P CB 0.285 31.858 31.700 -0.211 0.000 0.786 305 D N -1.429 118.831 120.400 -0.233 0.000 2.366 305 D HA 0.107 4.728 4.640 -0.031 0.000 0.205 305 D C 0.886 177.112 176.300 -0.123 0.000 1.022 305 D CA -0.098 53.821 54.000 -0.136 0.000 0.868 305 D CB -0.438 40.303 40.800 -0.099 0.000 0.953 305 D HN 0.005 nan 8.370 nan 0.000 0.514 309 K N -0.746 119.419 120.400 -0.391 0.000 3.129 309 K HA -0.162 4.139 4.320 -0.031 0.000 0.273 309 K C -0.557 175.798 176.600 -0.408 0.000 1.123 309 K CA 1.165 57.218 56.287 -0.392 0.000 0.800 309 K CB -2.008 30.359 32.500 -0.221 0.000 1.238 309 K HN 0.652 nan 8.250 nan 0.000 0.492 310 V N 0.457 120.147 119.914 -0.374 0.000 2.733 310 V HA 0.325 4.426 4.120 -0.031 0.000 0.306 310 V C -0.276 175.650 176.094 -0.280 0.000 1.084 310 V CA -0.798 61.314 62.300 -0.312 0.000 0.905 310 V CB 2.254 33.884 31.823 -0.321 0.000 1.010 310 V HN 0.168 nan 8.190 nan 0.000 0.424 311 S N 3.583 119.143 115.700 -0.234 0.000 2.513 311 S HA 0.784 5.235 4.470 -0.031 0.000 0.299 311 S C -0.576 173.933 174.600 -0.152 0.000 1.087 311 S CA -0.492 57.620 58.200 -0.146 0.000 1.012 311 S CB 1.343 64.507 63.200 -0.061 0.000 1.044 311 S HN 0.424 nan 8.310 nan 0.000 0.485 312 F N 1.461 121.424 119.950 0.022 0.000 2.485 312 F HA 0.445 4.953 4.527 -0.032 0.000 0.327 312 F C 0.694 176.530 175.800 0.059 0.000 1.203 312 F CA -0.204 57.837 58.000 0.068 0.000 1.295 312 F CB 0.535 39.589 39.000 0.089 0.000 1.191 312 F HN 0.301 nan 8.300 nan 0.000 0.588 313 V N 1.711 121.789 119.914 0.273 0.000 2.668 313 V HA 0.376 4.477 4.120 -0.031 0.000 0.304 313 V C -0.663 175.535 176.094 0.173 0.000 1.071 313 V CA -0.660 61.744 62.300 0.172 0.000 0.894 313 V CB 1.582 33.468 31.823 0.105 0.000 1.008 313 V HN 0.840 nan 8.190 nan 0.000 0.425 314 E N 4.818 125.101 120.200 0.139 0.000 2.390 314 E HA 0.454 4.785 4.350 -0.031 0.000 0.261 314 E C -0.186 176.474 176.600 0.100 0.000 1.076 314 E CA -0.267 56.206 56.400 0.122 0.000 0.905 314 E CB 0.859 30.618 29.700 0.099 0.000 0.984 314 E HN 0.743 nan 8.360 nan 0.000 0.427 315 R N 1.595 122.152 120.500 0.095 0.000 2.922 315 R HA 0.185 4.507 4.340 -0.031 0.000 0.256 315 R C -0.205 176.140 176.300 0.076 0.000 1.138 315 R CA -0.779 55.369 56.100 0.080 0.000 0.995 315 R CB 0.735 31.082 30.300 0.078 0.000 1.226 315 R HN 0.542 nan 8.270 nan 0.000 0.481 316 D N 0.174 120.615 120.400 0.069 0.000 1.966 316 D HA 0.181 4.802 4.640 -0.031 0.000 0.292 316 D C -0.173 176.174 176.300 0.079 0.000 1.078 316 D CA 0.566 54.607 54.000 0.068 0.000 0.850 316 D CB 0.027 40.862 40.800 0.059 0.000 1.006 316 D HN 0.320 nan 8.370 nan 0.000 0.362 317 L N -0.827 120.444 121.223 0.080 0.000 0.944 317 L HA -0.171 4.150 4.340 -0.031 0.000 0.364 317 L C -2.118 174.818 176.870 0.110 0.000 1.005 317 L CA -0.759 54.138 54.840 0.095 0.000 1.210 317 L CB -1.399 40.722 42.059 0.104 0.000 0.050 317 L HN 0.315 nan 8.230 nan 0.000 0.207 318 P HA 0.155 nan 4.420 nan 0.000 0.271 318 P C -0.717 176.694 177.300 0.184 0.000 1.233 318 P CA 0.264 63.458 63.100 0.156 0.000 0.795 318 P CB 0.608 32.416 31.700 0.181 0.000 0.936 319 K N -1.078 119.442 120.400 0.202 0.000 2.533 319 K HA 0.449 4.750 4.320 -0.031 0.000 0.272 319 K C 0.024 176.721 176.600 0.160 0.000 0.985 319 K CA -0.672 55.719 56.287 0.174 0.000 0.876 319 K CB 1.924 34.495 32.500 0.117 0.000 1.452 319 K HN 0.496 nan 8.250 nan 0.000 0.439 320 T N -2.341 112.196 114.554 -0.030 0.000 2.880 320 T HA 0.391 4.722 4.350 -0.031 0.000 0.279 320 T C 1.353 175.868 174.700 -0.308 0.000 0.990 320 T CA -0.122 61.743 62.100 -0.391 0.000 0.938 320 T CB 1.197 69.623 68.868 -0.736 0.000 1.206 320 T HN 0.572 nan 8.240 nan 0.000 0.573 321 A N 0.478 123.041 122.820 -0.428 0.000 1.986 321 A HA -0.082 4.219 4.320 -0.031 0.000 0.220 321 A C 2.289 179.662 177.584 -0.352 0.000 1.171 321 A CA 1.693 53.553 52.037 -0.296 0.000 0.640 321 A CB -1.026 17.793 19.000 -0.301 0.000 0.811 321 A HN 0.790 nan 8.150 nan 0.000 0.451 322 M N -1.825 117.418 119.600 -0.596 0.000 2.557 322 M HA 0.093 4.555 4.480 -0.031 0.000 0.259 322 M C 1.612 177.625 176.300 -0.479 0.000 1.086 322 M CA 1.137 55.980 55.300 -0.762 0.000 1.096 322 M CB -1.276 30.238 32.600 -1.809 0.000 1.424 322 M HN 0.885 nan 8.290 nan 0.000 0.488 323 G N -0.353 108.290 108.800 -0.262 0.000 2.141 323 G HA2 -0.181 3.760 3.960 -0.031 0.000 0.242 323 G HA3 -0.181 3.760 3.960 -0.031 0.000 0.242 323 G C -0.624 174.376 174.900 0.166 0.000 0.982 323 G CA -0.353 44.736 45.100 -0.018 0.000 0.662 323 G HN 0.417 nan 8.290 nan 0.000 0.527 324 W N 2.211 123.507 121.300 -0.007 0.000 2.358 324 W HA 0.569 5.210 4.660 -0.033 0.000 0.307 324 W C 0.572 177.102 176.519 0.019 0.000 1.203 324 W CA -1.754 55.586 57.345 -0.008 0.000 1.279 324 W CB -0.018 29.445 29.460 0.005 0.000 1.264 324 W HN 0.278 nan 8.180 nan 0.000 0.474 325 E N 2.820 123.138 120.200 0.197 0.000 2.465 325 E HA 0.036 4.367 4.350 -0.031 0.000 0.260 325 E C 0.016 176.749 176.600 0.222 0.000 0.980 325 E CA 0.181 56.677 56.400 0.161 0.000 0.927 325 E CB 0.808 30.557 29.700 0.082 0.000 0.934 325 E HN 0.263 nan 8.360 nan 0.000 0.459 326 I N 3.611 124.351 120.570 0.282 0.000 2.308 326 I HA 0.042 4.193 4.170 -0.031 0.000 0.293 326 I C -0.375 175.898 176.117 0.259 0.000 1.078 326 I CA -0.306 61.217 61.300 0.370 0.000 1.292 326 I CB 0.444 38.698 38.000 0.424 0.000 1.423 326 I HN 0.260 nan 8.210 nan 0.000 0.493 327 V N 8.409 128.497 119.914 0.290 0.000 2.462 327 V HA 0.173 4.275 4.120 -0.031 0.000 0.257 327 V C -1.793 174.417 176.094 0.193 0.000 0.944 327 V CA -0.869 61.573 62.300 0.237 0.000 0.903 327 V CB 0.849 32.853 31.823 0.300 0.000 1.128 327 V HN 0.571 nan 8.190 nan 0.000 0.486 328 P HA -0.168 nan 4.420 nan 0.000 0.221 328 P C 1.502 178.668 177.300 -0.223 0.000 1.145 328 P CA 1.007 63.789 63.100 -0.531 0.000 0.795 328 P CB 0.270 31.557 31.700 -0.689 0.000 0.775 329 E N -0.192 119.950 120.200 -0.096 0.000 2.516 329 E HA -0.034 4.297 4.350 -0.031 0.000 0.199 329 E C 1.726 178.172 176.600 -0.257 0.000 1.069 329 E CA 1.065 57.415 56.400 -0.082 0.000 0.876 329 E CB -1.164 28.520 29.700 -0.026 0.000 0.843 329 E HN 0.209 nan 8.360 nan 0.000 0.530 330 G N 1.528 110.141 108.800 -0.313 0.000 2.430 330 G HA2 -0.111 3.830 3.960 -0.031 0.000 0.216 330 G HA3 -0.111 3.830 3.960 -0.031 0.000 0.216 330 G C 1.515 175.989 174.900 -0.710 0.000 1.146 330 G CA 0.162 44.925 45.100 -0.562 0.000 0.793 330 G HN 0.329 nan 8.290 nan 0.000 0.537 331 I N -0.608 119.511 120.570 -0.753 0.000 2.830 331 I HA 0.004 4.155 4.170 -0.031 0.000 0.263 331 I C 2.223 178.294 176.117 -0.076 0.000 1.230 331 I CA 0.624 61.641 61.300 -0.473 0.000 1.480 331 I CB 0.103 38.071 38.000 -0.053 0.000 1.095 331 I HN 0.331 nan 8.210 nan 0.000 0.455 332 Y N -0.188 120.025 120.300 -0.144 0.000 2.231 332 Y HA -0.236 4.296 4.550 -0.031 0.000 0.294 332 Y C 2.141 178.011 175.900 -0.050 0.000 1.120 332 Y CA 1.357 59.419 58.100 -0.064 0.000 1.141 332 Y CB -0.882 37.545 38.460 -0.054 0.000 1.022 332 Y HN 0.301 nan 8.280 nan 0.000 0.523 333 W N 0.703 121.748 121.300 -0.425 0.000 2.338 333 W HA -0.253 4.387 4.660 -0.033 0.000 0.304 333 W C 1.979 178.341 176.519 -0.262 0.000 1.212 333 W CA 2.277 59.348 57.345 -0.457 0.000 1.264 333 W CB -0.399 28.732 29.460 -0.547 0.000 1.142 333 W HN 0.224 nan 8.180 nan 0.000 0.512 334 I N 0.274 120.894 120.570 0.085 0.000 2.439 334 I HA -0.179 3.972 4.170 -0.031 0.000 0.251 334 I C 2.164 178.262 176.117 -0.032 0.000 1.139 334 I CA 1.513 62.911 61.300 0.162 0.000 1.438 334 I CB -0.518 37.731 38.000 0.416 0.000 1.085 334 I HN 0.011 nan 8.210 nan 0.000 0.427 335 L N -0.224 120.933 121.223 -0.110 0.000 2.072 335 L HA -0.134 4.187 4.340 -0.031 0.000 0.205 335 L C 2.471 179.196 176.870 -0.242 0.000 1.079 335 L CA 0.876 55.643 54.840 -0.121 0.000 0.752 335 L CB -0.664 41.363 42.059 -0.053 0.000 0.906 335 L HN 0.046 nan 8.230 nan 0.000 0.436 336 K N 0.288 120.436 120.400 -0.421 0.000 2.025 336 K HA -0.182 4.120 4.320 -0.031 0.000 0.207 336 K C 2.100 178.454 176.600 -0.409 0.000 1.049 336 K CA 1.206 57.222 56.287 -0.452 0.000 0.933 336 K CB -0.281 31.829 32.500 -0.650 0.000 0.714 336 K HN 0.005 nan 8.250 nan 0.000 0.438 337 K N 1.198 121.263 120.400 -0.558 0.000 2.103 337 K HA -0.095 4.206 4.320 -0.031 0.000 0.207 337 K C 1.993 178.491 176.600 -0.170 0.000 1.048 337 K CA 0.819 56.810 56.287 -0.494 0.000 0.930 337 K CB -0.511 31.413 32.500 -0.960 0.000 0.716 337 K HN -0.035 nan 8.250 nan 0.000 0.444 338 V N 0.605 120.411 119.914 -0.180 0.000 2.548 338 V HA -0.177 3.924 4.120 -0.031 0.000 0.249 338 V C 2.211 178.187 176.094 -0.198 0.000 1.055 338 V CA 1.728 63.842 62.300 -0.311 0.000 1.065 338 V CB -0.262 31.197 31.823 -0.607 0.000 0.681 338 V HN 0.368 nan 8.190 nan 0.000 0.462 339 K N -0.327 119.963 120.400 -0.183 0.000 2.057 339 K HA -0.187 4.115 4.320 -0.031 0.000 0.206 339 K C 2.043 178.546 176.600 -0.163 0.000 1.050 339 K CA 1.854 58.049 56.287 -0.153 0.000 0.935 339 K CB -0.151 32.267 32.500 -0.136 0.000 0.715 339 K HN 0.611 nan 8.250 nan 0.000 0.439 340 E N 0.314 120.404 120.200 -0.182 0.000 2.085 340 E HA -0.202 4.129 4.350 -0.031 0.000 0.194 340 E C 1.908 178.380 176.600 -0.212 0.000 0.994 340 E CA 1.478 57.770 56.400 -0.179 0.000 0.801 340 E CB 0.085 29.671 29.700 -0.190 0.000 0.743 340 E HN 0.431 nan 8.360 nan 0.000 0.453 341 E N -0.950 119.095 120.200 -0.260 0.000 2.102 341 E HA -0.060 4.271 4.350 -0.031 0.000 0.190 341 E C 1.079 177.203 176.600 -0.794 0.000 0.971 341 E CA 0.742 56.841 56.400 -0.501 0.000 0.821 341 E CB 0.270 29.693 29.700 -0.461 0.000 0.777 341 E HN 0.287 nan 8.360 nan 0.000 0.460 342 Y N -0.844 119.345 120.300 -0.184 0.000 2.425 342 Y HA 0.200 4.731 4.550 -0.032 0.000 0.261 342 Y C 0.253 175.853 175.900 -0.500 0.000 1.084 342 Y CA -0.344 57.516 58.100 -0.401 0.000 1.248 342 Y CB 0.444 38.608 38.460 -0.494 0.000 1.270 342 Y HN -0.111 nan 8.280 nan 0.000 0.524 343 N N 1.183 119.758 118.700 -0.209 0.000 2.696 343 N HA -0.125 4.596 4.740 -0.031 0.000 0.256 343 N C -2.917 172.503 175.510 -0.150 0.000 1.031 343 N CA 0.136 53.090 53.050 -0.161 0.000 0.730 343 N CB -0.463 37.947 38.487 -0.129 0.000 0.894 343 N HN 0.147 nan 8.380 nan 0.000 0.544 344 P HA 0.154 nan 4.420 nan 0.000 0.272 344 P C -1.735 175.610 177.300 0.074 0.000 1.223 344 P CA -1.047 62.069 63.100 0.027 0.000 0.784 344 P CB 0.587 32.353 31.700 0.110 0.000 0.923 345 P HA -0.048 nan 4.420 nan 0.000 0.216 345 P C 0.062 177.424 177.300 0.103 0.000 1.153 345 P CA 1.465 64.631 63.100 0.110 0.000 0.844 345 P CB 0.469 32.251 31.700 0.138 0.000 0.787 346 E N -0.920 119.378 120.200 0.163 0.000 2.288 346 E HA 0.528 4.859 4.350 -0.031 0.000 0.268 346 E C -1.183 175.530 176.600 0.187 0.000 0.885 346 E CA -1.001 55.479 56.400 0.133 0.000 0.767 346 E CB 2.889 32.708 29.700 0.198 0.000 1.220 346 E HN -0.284 nan 8.360 nan 0.000 0.427 347 V N 2.296 122.240 119.914 0.051 0.000 2.789 347 V HA 0.426 4.527 4.120 -0.031 0.000 0.311 347 V C -1.423 174.649 176.094 -0.037 0.000 1.073 347 V CA -0.849 61.523 62.300 0.120 0.000 0.921 347 V CB 1.199 33.063 31.823 0.069 0.000 1.009 347 V HN 0.590 nan 8.190 nan 0.000 0.426 348 Y N 2.948 123.344 120.300 0.159 0.000 2.462 348 Y HA 0.572 5.103 4.550 -0.032 0.000 0.346 348 Y C -0.008 175.984 175.900 0.154 0.000 0.976 348 Y CA -1.108 57.052 58.100 0.100 0.000 1.044 348 Y CB 1.898 40.385 38.460 0.045 0.000 1.230 348 Y HN 0.350 nan 8.280 nan 0.000 0.455 349 I N 3.067 123.828 120.570 0.318 0.000 2.347 349 I HA 0.046 4.197 4.170 -0.031 0.000 0.294 349 I C 1.135 177.397 176.117 0.242 0.000 1.090 349 I CA 0.122 61.583 61.300 0.269 0.000 1.314 349 I CB 0.350 38.525 38.000 0.291 0.000 1.423 349 I HN 0.809 nan 8.210 nan 0.000 0.503 350 T N 2.534 117.188 114.554 0.167 0.000 3.057 350 T HA 0.238 4.569 4.350 -0.031 0.000 0.254 350 T C 0.521 175.249 174.700 0.046 0.000 1.094 350 T CA 0.124 62.230 62.100 0.009 0.000 1.088 350 T CB 0.342 69.167 68.868 -0.072 0.000 0.934 350 T HN 0.570 nan 8.240 nan 0.000 0.497 351 E N 0.765 121.018 120.200 0.089 0.000 2.363 351 E HA 0.463 4.794 4.350 -0.031 0.000 0.281 351 E C -1.457 175.094 176.600 -0.082 0.000 0.953 351 E CA -0.800 55.666 56.400 0.110 0.000 0.778 351 E CB 1.949 31.770 29.700 0.202 0.000 1.220 351 E HN 0.227 nan 8.360 nan 0.000 0.431 352 N N 1.431 120.047 118.700 -0.140 0.000 2.555 352 N HA 0.588 5.309 4.740 -0.031 0.000 0.265 352 N C -1.355 174.169 175.510 0.023 0.000 1.135 352 N CA -0.227 52.675 53.050 -0.247 0.000 0.925 352 N CB 2.253 40.756 38.487 0.026 0.000 1.662 352 N HN 0.656 nan 8.380 nan 0.000 0.489 353 G N 0.470 109.305 108.800 0.059 0.000 2.322 353 G HA2 0.681 4.622 3.960 -0.031 0.000 0.295 353 G HA3 0.681 4.622 3.960 -0.031 0.000 0.295 353 G C -2.152 172.695 174.900 -0.089 0.000 1.369 353 G CA -0.036 45.201 45.100 0.228 0.000 0.821 353 G HN 0.743 nan 8.290 nan 0.000 0.536 354 A N -1.232 121.482 122.820 -0.177 0.000 2.572 354 A HA 1.022 5.323 4.320 -0.031 0.000 0.295 354 A C -0.234 176.819 177.584 -0.885 0.000 1.072 354 A CA 0.218 51.864 52.037 -0.653 0.000 0.691 354 A CB 1.478 19.836 19.000 -1.070 0.000 1.291 354 A HN 2.459 nan 8.150 nan 0.000 0.404 355 A N 0.862 122.854 122.820 -1.380 0.000 2.292 355 A HA 0.880 5.181 4.320 -0.031 0.000 0.319 355 A C -1.132 175.806 177.584 -1.076 0.000 1.206 355 A CA -0.173 51.087 52.037 -1.294 0.000 0.835 355 A CB 0.067 18.181 19.000 -1.477 0.000 1.164 355 A HN 0.868 nan 8.150 nan 0.000 0.505 356 F N -0.227 119.545 119.950 -0.297 0.000 2.645 356 F HA 0.309 4.817 4.527 -0.032 0.000 0.310 356 F C -0.088 175.652 175.800 -0.100 0.000 1.102 356 F CA -0.960 56.942 58.000 -0.163 0.000 0.952 356 F CB 1.863 40.801 39.000 -0.103 0.000 1.326 356 F HN 0.588 nan 8.300 nan 0.000 0.456 357 D N 1.894 122.394 120.400 0.167 0.000 2.541 357 D HA 0.053 4.674 4.640 -0.031 0.000 0.231 357 D C -0.587 175.781 176.300 0.113 0.000 1.163 357 D CA 0.103 54.165 54.000 0.102 0.000 1.077 357 D CB -0.449 40.395 40.800 0.074 0.000 1.110 357 D HN 0.243 nan 8.370 nan 0.000 0.499 358 D N 1.111 121.598 120.400 0.146 0.000 2.423 358 D HA 0.149 4.770 4.640 -0.031 0.000 0.238 358 D C 0.068 176.452 176.300 0.141 0.000 1.142 358 D CA 0.130 54.224 54.000 0.156 0.000 0.884 358 D CB 1.360 42.318 40.800 0.264 0.000 1.199 358 D HN 0.116 nan 8.370 nan 0.000 0.438 359 V N -2.229 117.670 119.914 -0.025 0.000 2.777 359 V HA 0.554 4.655 4.120 -0.031 0.000 0.306 359 V C 0.164 176.072 176.094 -0.310 0.000 1.112 359 V CA -1.345 60.879 62.300 -0.126 0.000 0.917 359 V CB 0.944 32.735 31.823 -0.054 0.000 1.018 359 V HN 0.407 nan 8.190 nan 0.000 0.426 360 V N 1.803 121.460 119.914 -0.429 0.000 2.387 360 V HA 0.610 4.711 4.120 -0.031 0.000 0.260 360 V C 0.756 176.705 176.094 -0.241 0.000 1.054 360 V CA 0.423 62.471 62.300 -0.420 0.000 0.967 360 V CB 0.543 nan 31.823 nan 0.000 1.036 360 V HN 0.935 nan 8.190 nan 0.000 0.481 361 S N 3.021 118.579 115.700 -0.237 0.000 2.600 361 S HA 0.157 4.608 4.470 -0.031 0.000 0.265 361 S C 1.308 175.850 174.600 -0.097 0.000 1.325 361 S CA 0.161 58.275 58.200 -0.144 0.000 1.002 361 S CB 0.783 63.896 63.200 -0.144 0.000 0.921 361 S HN 0.911 nan 8.310 nan 0.000 0.554 362 E N 1.256 121.428 120.200 -0.048 0.000 2.136 362 E HA -0.279 4.052 4.350 -0.031 0.000 0.202 362 E C 1.200 177.781 176.600 -0.031 0.000 1.019 362 E CA 1.742 58.122 56.400 -0.032 0.000 0.819 362 E CB -0.263 29.429 29.700 -0.012 0.000 0.739 362 E HN 0.735 nan 8.360 nan 0.000 0.458 363 D N -0.483 119.905 120.400 -0.019 0.000 2.392 363 D HA -0.042 4.579 4.640 -0.031 0.000 0.228 363 D C 1.287 177.563 176.300 -0.040 0.000 1.003 363 D CA 0.906 54.901 54.000 -0.009 0.000 0.917 363 D CB -0.211 40.618 40.800 0.048 0.000 0.890 363 D HN 0.290 nan 8.370 nan 0.000 0.532 364 G N -0.244 108.509 108.800 -0.078 0.000 2.148 364 G HA2 -0.341 3.600 3.960 -0.031 0.000 0.254 364 G HA3 -0.341 3.600 3.960 -0.031 0.000 0.254 364 G C 0.311 175.143 174.900 -0.113 0.000 0.981 364 G CA 0.216 45.261 45.100 -0.091 0.000 0.670 364 G HN 0.540 nan 8.290 nan 0.000 0.528 365 R N -1.309 119.093 120.500 -0.164 0.000 2.902 365 R HA 0.696 5.017 4.340 -0.031 0.000 0.258 365 R C -0.651 175.410 176.300 -0.399 0.000 1.071 365 R CA -0.756 55.223 56.100 -0.201 0.000 1.024 365 R CB 2.072 32.293 30.300 -0.132 0.000 1.184 365 R HN 0.093 nan 8.270 nan 0.000 0.492 366 V N 2.879 122.597 119.914 -0.326 0.000 2.349 366 V HA 0.210 4.311 4.120 -0.031 0.000 0.284 366 V C -0.665 175.304 176.094 -0.208 0.000 1.014 366 V CA -0.806 61.302 62.300 -0.319 0.000 0.826 366 V CB 1.172 32.867 31.823 -0.215 0.000 1.009 366 V HN 0.676 nan 8.190 nan 0.000 0.431 367 H N 4.112 123.172 119.070 -0.015 0.000 2.923 367 H HA 0.204 4.741 4.556 -0.032 0.000 0.251 367 H C -0.053 175.260 175.328 -0.025 0.000 1.741 367 H CA -0.710 55.335 56.048 -0.006 0.000 1.387 367 H CB 0.049 29.799 29.762 -0.019 0.000 1.740 367 H HN 0.739 nan 8.280 nan 0.000 0.544 368 D N 1.409 121.855 120.400 0.077 0.000 2.631 368 D HA -0.020 4.601 4.640 -0.031 0.000 0.227 368 D C 1.195 177.479 176.300 -0.026 0.000 1.146 368 D CA -0.534 53.475 54.000 0.016 0.000 1.009 368 D CB 0.781 41.611 40.800 0.049 0.000 1.057 368 D HN 0.165 nan 8.370 nan 0.000 0.509 369 Q N 1.975 121.743 119.800 -0.054 0.000 2.170 369 Q HA -0.222 4.100 4.340 -0.031 0.000 0.203 369 Q C 1.309 177.208 176.000 -0.168 0.000 0.976 369 Q CA 1.816 57.554 55.803 -0.107 0.000 0.858 369 Q CB -0.171 28.511 28.738 -0.092 0.000 0.907 369 Q HN 0.525 nan 8.270 nan 0.000 0.433 370 N N -0.263 118.278 118.700 -0.264 0.000 2.104 370 N HA -0.220 4.501 4.740 -0.031 0.000 0.190 370 N C 1.604 177.006 175.510 -0.180 0.000 1.024 370 N CA 1.758 54.525 53.050 -0.472 0.000 0.853 370 N CB -0.592 37.167 38.487 -1.214 0.000 1.008 370 N HN 0.249 nan 8.380 nan 0.000 0.424 371 R N 0.159 120.654 120.500 -0.009 0.000 2.090 371 R HA 0.193 4.514 4.340 -0.031 0.000 0.228 371 R C 2.092 178.430 176.300 0.063 0.000 1.110 371 R CA 0.601 56.834 56.100 0.223 0.000 0.973 371 R CB -0.173 30.255 30.300 0.213 0.000 0.869 371 R HN 0.231 nan 8.270 nan 0.000 0.440 372 I N 1.110 121.579 120.570 -0.169 0.000 2.127 372 I HA -0.316 3.835 4.170 -0.031 0.000 0.241 372 I C 1.624 177.442 176.117 -0.498 0.000 1.075 372 I CA 1.522 62.449 61.300 -0.622 0.000 1.334 372 I CB -0.375 37.203 38.000 -0.703 0.000 1.040 372 I HN 0.166 nan 8.210 nan 0.000 0.405 373 D N 0.043 120.311 120.400 -0.221 0.000 2.116 373 D HA -0.264 4.357 4.640 -0.031 0.000 0.193 373 D C 1.903 178.256 176.300 0.087 0.000 0.998 373 D CA 1.555 55.511 54.000 -0.074 0.000 0.836 373 D CB -0.509 40.274 40.800 -0.028 0.000 0.951 373 D HN 0.380 nan 8.370 nan 0.000 0.449 374 Y N 1.121 121.490 120.300 0.115 0.000 2.089 374 Y HA -0.179 4.351 4.550 -0.032 0.000 0.282 374 Y C 2.266 178.389 175.900 0.372 0.000 1.139 374 Y CA 1.439 59.724 58.100 0.309 0.000 1.123 374 Y CB -0.557 38.127 38.460 0.373 0.000 0.980 374 Y HN -0.078 nan 8.280 nan 0.000 0.493 375 L N 0.027 121.543 121.223 0.488 0.000 1.971 375 L HA -0.338 3.983 4.340 -0.031 0.000 0.215 375 L C 2.771 179.895 176.870 0.423 0.000 1.072 375 L CA 2.234 57.377 54.840 0.504 0.000 0.758 375 L CB -1.033 41.315 42.059 0.482 0.000 0.889 375 L HN 0.091 nan 8.230 nan 0.000 0.433 376 K N 0.029 120.551 120.400 0.203 0.000 2.044 376 K HA -0.234 4.067 4.320 -0.031 0.000 0.210 376 K C 2.073 178.827 176.600 0.257 0.000 1.049 376 K CA 1.404 57.911 56.287 0.367 0.000 0.927 376 K CB -0.770 31.839 32.500 0.183 0.000 0.713 376 K HN 0.500 nan 8.250 nan 0.000 0.443 377 A N -0.571 122.328 122.820 0.132 0.000 1.972 377 A HA -0.118 4.183 4.320 -0.031 0.000 0.219 377 A C 2.052 179.631 177.584 -0.008 0.000 1.169 377 A CA 2.115 54.164 52.037 0.021 0.000 0.635 377 A CB -0.771 18.185 19.000 -0.074 0.000 0.810 377 A HN 0.764 nan 8.150 nan 0.000 0.446 378 H N -0.425 118.702 119.070 0.094 0.000 2.343 378 H HA 0.141 4.677 4.556 -0.033 0.000 0.303 378 H C 1.853 177.328 175.328 0.245 0.000 1.068 378 H CA 1.547 57.688 56.048 0.155 0.000 1.359 378 H CB -0.130 29.738 29.762 0.176 0.000 1.402 378 H HN 0.405 nan 8.280 nan 0.000 0.515 379 I N 0.112 120.900 120.570 0.363 0.000 2.530 379 I HA -0.191 3.960 4.170 -0.031 0.000 0.257 379 I C 2.277 178.652 176.117 0.429 0.000 1.179 379 I CA 1.331 62.785 61.300 0.257 0.000 1.440 379 I CB -0.292 37.831 38.000 0.204 0.000 1.087 379 I HN 0.358 nan 8.210 nan 0.000 0.440 380 G N -0.586 108.396 108.800 0.304 0.000 2.608 380 G HA2 -0.072 3.869 3.960 -0.031 0.000 0.210 380 G HA3 -0.072 3.869 3.960 -0.031 0.000 0.210 380 G C 1.541 176.578 174.900 0.229 0.000 1.139 380 G CA -0.116 45.124 45.100 0.233 0.000 0.812 380 G HN 0.167 nan 8.290 nan 0.000 0.529 381 Q N 0.835 120.731 119.800 0.161 0.000 2.170 381 Q HA 0.017 4.338 4.340 -0.031 0.000 0.203 381 Q C 2.813 178.951 176.000 0.231 0.000 0.976 381 Q CA 1.327 57.206 55.803 0.128 0.000 0.858 381 Q CB -0.403 28.368 28.738 0.056 0.000 0.907 381 Q HN 0.453 nan 8.270 nan 0.000 0.433 382 A N -0.581 122.416 122.820 0.295 0.000 1.929 382 A HA -0.151 4.151 4.320 -0.031 0.000 0.216 382 A C 1.859 179.611 177.584 0.279 0.000 1.176 382 A CA 0.920 53.156 52.037 0.331 0.000 0.628 382 A CB -0.912 18.349 19.000 0.436 0.000 0.816 382 A HN 0.516 nan 8.150 nan 0.000 0.444 383 W N 1.076 122.388 121.300 0.020 0.000 2.355 383 W HA -0.207 4.441 4.660 -0.019 0.000 0.309 383 W C 2.184 178.578 176.519 -0.208 0.000 1.206 383 W CA 2.244 59.356 57.345 -0.389 0.000 1.284 383 W CB -0.043 29.084 29.460 -0.556 0.000 1.145 383 W HN 0.277 nan 8.180 nan 0.000 0.502 384 K N 0.139 120.615 120.400 0.127 0.000 2.152 384 K HA -0.202 4.099 4.320 -0.031 0.000 0.206 384 K C 2.033 178.613 176.600 -0.034 0.000 1.048 384 K CA 1.632 57.902 56.287 -0.029 0.000 0.933 384 K CB -0.425 32.066 32.500 -0.014 0.000 0.721 384 K HN 0.189 nan 8.250 nan 0.000 0.447 385 A N 1.478 124.365 122.820 0.110 0.000 1.873 385 A HA -0.100 4.201 4.320 -0.031 0.000 0.215 385 A C 2.044 179.591 177.584 -0.061 0.000 1.186 385 A CA 1.353 53.461 52.037 0.118 0.000 0.616 385 A CB -0.533 18.536 19.000 0.116 0.000 0.823 385 A HN 0.328 nan 8.150 nan 0.000 0.442 386 I N -0.166 120.314 120.570 -0.150 0.000 2.194 386 I HA -0.330 3.821 4.170 -0.031 0.000 0.246 386 I C 2.474 178.400 176.117 -0.318 0.000 1.093 386 I CA 1.375 62.537 61.300 -0.230 0.000 1.355 386 I CB -0.553 37.267 38.000 -0.301 0.000 1.046 386 I HN 0.326 nan 8.210 nan 0.000 0.413 387 Q N 0.992 120.497 119.800 -0.492 0.000 2.234 387 Q HA -0.183 4.138 4.340 -0.031 0.000 0.206 387 Q C 1.374 177.236 176.000 -0.230 0.000 0.980 387 Q CA 1.345 56.872 55.803 -0.460 0.000 0.869 387 Q CB -0.426 27.927 28.738 -0.641 0.000 0.912 387 Q HN 0.655 nan 8.270 nan 0.000 0.436 388 E N -0.871 119.242 120.200 -0.144 0.000 2.419 388 E HA 0.282 4.613 4.350 -0.031 0.000 0.190 388 E C 0.554 177.105 176.600 -0.082 0.000 1.040 388 E CA 0.279 56.635 56.400 -0.073 0.000 0.900 388 E CB 0.401 30.109 29.700 0.014 0.000 1.054 388 E HN 0.407 nan 8.360 nan 0.000 0.462 389 G N 1.026 109.764 108.800 -0.104 0.000 2.175 389 G HA2 -0.278 3.663 3.960 -0.031 0.000 0.244 389 G HA3 -0.278 3.663 3.960 -0.031 0.000 0.244 389 G C 0.470 175.324 174.900 -0.076 0.000 0.982 389 G CA -0.055 44.993 45.100 -0.086 0.000 0.641 389 G HN 0.197 nan 8.290 nan 0.000 0.527 390 V N 2.920 122.786 119.914 -0.080 0.000 2.493 390 V HA 0.280 4.381 4.120 -0.031 0.000 0.292 390 V C -0.756 175.312 176.094 -0.044 0.000 1.016 390 V CA -0.016 62.244 62.300 -0.067 0.000 1.097 390 V CB 1.048 32.830 31.823 -0.068 0.000 0.947 390 V HN 0.273 nan 8.190 nan 0.000 0.479 391 P HA 0.116 nan 4.420 nan 0.000 0.225 391 P C -0.354 176.919 177.300 -0.045 0.000 1.768 391 P CA -0.399 62.683 63.100 -0.029 0.000 0.943 391 P CB 0.131 31.820 31.700 -0.019 0.000 1.936 392 L N 1.755 122.973 121.223 -0.007 0.000 2.433 392 L HA 0.094 4.415 4.340 -0.031 0.000 0.275 392 L C 1.139 177.981 176.870 -0.047 0.000 1.128 392 L CA 0.758 55.600 54.840 0.004 0.000 0.875 392 L CB 0.298 42.454 42.059 0.161 0.000 1.171 392 L HN -0.104 nan 8.230 nan 0.000 0.463 393 K N 3.994 124.103 120.400 -0.485 0.000 2.358 393 K HA 0.478 4.779 4.320 -0.031 0.000 0.197 393 K C 0.391 176.285 176.600 -1.178 0.000 1.025 393 K CA 0.422 56.271 56.287 -0.731 0.000 1.104 393 K CB 0.798 32.764 32.500 -0.890 0.000 0.855 393 K HN 0.755 nan 8.250 nan 0.000 0.531 394 G N 0.292 108.358 108.800 -1.224 0.000 2.489 394 G HA2 0.368 4.310 3.960 -0.031 0.000 0.291 394 G HA3 0.368 4.310 3.960 -0.031 0.000 0.291 394 G C -2.363 172.294 174.900 -0.406 0.000 1.487 394 G CA -0.687 43.724 45.100 -1.148 0.000 0.795 394 G HN 0.012 nan 8.290 nan 0.000 0.513 395 Y N 0.092 120.089 120.300 -0.505 0.000 2.401 395 Y HA 0.722 5.255 4.550 -0.027 0.000 0.330 395 Y C -1.901 173.974 175.900 -0.041 0.000 1.071 395 Y CA -1.300 56.790 58.100 -0.016 0.000 1.049 395 Y CB 1.572 40.089 38.460 0.095 0.000 1.239 395 Y HN 0.484 nan 8.280 nan 0.000 0.437 396 F N 5.230 125.000 119.950 -0.301 0.000 2.507 396 F HA 0.611 5.122 4.527 -0.028 0.000 0.325 396 F C -0.556 175.071 175.800 -0.289 0.000 1.116 396 F CA -1.179 56.739 58.000 -0.137 0.000 0.930 396 F CB 1.777 40.724 39.000 -0.089 0.000 1.146 396 F HN 0.184 nan 8.300 nan 0.000 0.447 397 V N 3.140 123.066 119.914 0.020 0.000 2.498 397 V HA 0.070 4.171 4.120 -0.031 0.000 0.279 397 V C -0.564 175.609 176.094 0.132 0.000 1.048 397 V CA -0.703 61.587 62.300 -0.016 0.000 0.967 397 V CB 1.258 32.952 31.823 -0.215 0.000 0.988 397 V HN 0.735 nan 8.190 nan 0.000 0.473 398 W N 5.517 126.850 121.300 0.055 0.000 2.314 398 W HA 0.594 5.235 4.660 -0.032 0.000 0.310 398 W C -0.119 176.519 176.519 0.198 0.000 1.075 398 W CA -0.089 57.328 57.345 0.120 0.000 1.253 398 W CB 1.610 31.171 29.460 0.168 0.000 1.238 398 W HN 0.628 nan 8.180 nan 0.000 0.440 399 S N 4.028 119.560 115.700 -0.280 0.000 2.704 399 S HA 0.305 4.756 4.470 -0.031 0.000 0.296 399 S C 0.418 174.841 174.600 -0.294 0.000 1.138 399 S CA -0.678 57.100 58.200 -0.704 0.000 0.875 399 S CB 1.426 63.721 63.200 -1.508 0.000 1.151 399 S HN 0.525 nan 8.310 nan 0.000 0.500 400 L N 2.073 123.155 121.223 -0.235 0.000 2.042 400 L HA 0.300 4.621 4.340 -0.031 0.000 0.210 400 L C -0.058 176.745 176.870 -0.111 0.000 1.076 400 L CA 1.950 56.728 54.840 -0.104 0.000 0.749 400 L CB -0.457 41.580 42.059 -0.036 0.000 0.893 400 L HN 0.627 nan 8.230 nan 0.000 0.432 401 L N -0.761 120.367 121.223 -0.157 0.000 2.323 401 L HA 0.396 4.717 4.340 -0.031 0.000 0.265 401 L C -0.542 176.270 176.870 -0.097 0.000 1.012 401 L CA -1.290 53.488 54.840 -0.103 0.000 0.820 401 L CB 1.192 43.214 42.059 -0.060 0.000 1.334 401 L HN -0.178 nan 8.230 nan 0.000 0.427 402 D N 1.551 121.909 120.400 -0.069 0.000 2.443 402 D HA 0.253 4.874 4.640 -0.031 0.000 0.239 402 D C -0.566 175.813 176.300 0.132 0.000 1.136 402 D CA 0.452 54.454 54.000 0.003 0.000 0.879 402 D CB 0.647 41.361 40.800 -0.143 0.000 1.195 402 D HN 0.635 nan 8.370 nan 0.000 0.443 403 N N -0.658 118.175 118.700 0.222 0.000 3.364 403 N HA 0.229 4.950 4.740 -0.031 0.000 0.294 403 N C -1.336 174.261 175.510 0.144 0.000 1.562 403 N CA -0.905 52.283 53.050 0.231 0.000 0.862 403 N CB 0.109 38.620 38.487 0.039 0.000 1.691 403 N HN 0.190 nan 8.380 nan 0.000 0.572 404 F N 1.025 120.825 119.950 -0.251 0.000 2.502 404 F HA 0.237 4.745 4.527 -0.032 0.000 0.361 404 F C 0.752 176.166 175.800 -0.644 0.000 1.157 404 F CA -0.335 57.216 58.000 -0.748 0.000 1.096 404 F CB 0.222 38.767 39.000 -0.759 0.000 1.141 404 F HN 0.639 nan 8.300 nan 0.000 0.579 405 E N 7.169 126.919 120.200 -0.749 0.000 2.392 405 E HA 0.168 4.499 4.350 -0.031 0.000 0.307 405 E C -0.131 176.103 176.600 -0.610 0.000 1.505 405 E CA -0.016 56.056 56.400 -0.547 0.000 1.716 405 E CB -0.557 29.095 29.700 -0.081 0.000 1.450 405 E HN 0.712 nan 8.360 nan 0.000 0.484 406 W N 0.683 121.366 121.300 -1.029 0.000 2.152 406 W HA -0.470 4.171 4.660 -0.032 0.000 0.285 406 W C 1.745 177.992 176.519 -0.453 0.000 1.275 406 W CA 0.778 57.590 57.345 -0.889 0.000 1.220 406 W CB -1.677 27.487 29.460 -0.493 0.000 0.889 406 W HN 0.303 nan 8.180 nan 0.000 0.529 407 A N 0.258 123.324 122.820 0.410 0.000 2.216 407 A HA -0.107 4.194 4.320 -0.031 0.000 0.214 407 A C 1.553 179.218 177.584 0.136 0.000 1.160 407 A CA 1.887 54.153 52.037 0.382 0.000 0.725 407 A CB -0.537 18.762 19.000 0.497 0.000 0.784 407 A HN 0.448 nan 8.150 nan 0.000 0.472 408 E N -0.726 119.479 120.200 0.010 0.000 2.447 408 E HA 0.221 4.552 4.350 -0.031 0.000 0.195 408 E C 1.525 178.036 176.600 -0.148 0.000 1.028 408 E CA 0.612 56.989 56.400 -0.038 0.000 0.876 408 E CB -0.392 29.297 29.700 -0.018 0.000 0.885 408 E HN 0.616 nan 8.360 nan 0.000 0.500 409 G N 1.449 110.014 108.800 -0.392 0.000 2.566 409 G HA2 -0.362 3.579 3.960 -0.031 0.000 0.280 409 G HA3 -0.362 3.579 3.960 -0.031 0.000 0.280 409 G C 0.417 175.004 174.900 -0.522 0.000 1.225 409 G CA 0.490 45.281 45.100 -0.514 0.000 0.966 409 G HN 0.307 nan 8.290 nan 0.000 0.560 410 Y N 1.833 122.110 120.300 -0.037 0.000 2.529 410 Y HA 0.270 4.801 4.550 -0.032 0.000 0.290 410 Y C 2.924 178.830 175.900 0.010 0.000 1.177 410 Y CA 1.209 59.259 58.100 -0.084 0.000 1.305 410 Y CB 0.035 38.288 38.460 -0.345 0.000 1.047 410 Y HN 0.605 nan 8.280 nan 0.000 0.522 411 S N -0.686 115.058 115.700 0.074 0.000 2.555 411 S HA -0.002 4.449 4.470 -0.031 0.000 0.230 411 S C 0.458 175.078 174.600 0.033 0.000 0.978 411 S CA 0.291 58.529 58.200 0.063 0.000 0.934 411 S CB -0.083 63.134 63.200 0.028 0.000 0.766 411 S HN -0.000 nan 8.310 nan 0.000 0.533 412 K N 1.649 122.069 120.400 0.033 0.000 2.507 412 K HA 0.417 4.718 4.320 -0.031 0.000 0.252 412 K C -1.125 175.507 176.600 0.052 0.000 0.943 412 K CA -0.221 56.057 56.287 -0.015 0.000 0.808 412 K CB 1.905 34.398 32.500 -0.013 0.000 1.142 412 K HN 0.250 nan 8.250 nan 0.000 0.426 413 R N 2.516 122.978 120.500 -0.062 0.000 2.288 413 R HA 0.377 4.698 4.340 -0.031 0.000 0.326 413 R C 0.155 176.392 176.300 -0.105 0.000 0.959 413 R CA -0.290 55.804 56.100 -0.011 0.000 0.834 413 R CB 0.611 30.895 30.300 -0.028 0.000 1.157 413 R HN 0.505 nan 8.270 nan 0.000 0.470 414 F N 0.266 120.219 119.950 0.006 0.000 2.724 414 F HA 0.234 4.741 4.527 -0.032 0.000 0.306 414 F C 1.672 177.463 175.800 -0.015 0.000 1.100 414 F CA -0.242 57.782 58.000 0.041 0.000 1.255 414 F CB 0.796 39.931 39.000 0.225 0.000 1.072 414 F HN 0.637 nan 8.300 nan 0.000 0.589 415 G N 1.003 109.859 108.800 0.093 0.000 2.614 415 G HA2 0.229 4.170 3.960 -0.031 0.000 0.239 415 G HA3 0.229 4.170 3.960 -0.031 0.000 0.239 415 G C 1.006 175.923 174.900 0.027 0.000 1.240 415 G CA -0.212 44.889 45.100 0.001 0.000 0.842 415 G HN 0.414 nan 8.290 nan 0.000 0.584 416 I N -1.625 118.946 120.570 0.001 0.000 3.603 416 I HA 0.269 4.420 4.170 -0.031 0.000 0.297 416 I C -0.144 175.963 176.117 -0.017 0.000 1.269 416 I CA -0.081 61.229 61.300 0.016 0.000 1.361 416 I CB 0.181 38.191 38.000 0.017 0.000 1.063 416 I HN 0.024 nan 8.210 nan 0.000 0.448 417 V N 1.670 121.568 119.914 -0.027 0.000 2.384 417 V HA 0.278 4.379 4.120 -0.031 0.000 0.287 417 V C -0.617 175.480 176.094 0.005 0.000 1.020 417 V CA -0.680 61.605 62.300 -0.025 0.000 0.850 417 V CB 1.010 32.804 31.823 -0.047 0.000 0.987 417 V HN 0.203 nan 8.190 nan 0.000 0.436 418 Y N 4.858 125.102 120.300 -0.093 0.000 2.346 418 Y HA 0.507 5.038 4.550 -0.032 0.000 0.330 418 Y C -0.100 175.704 175.900 -0.160 0.000 1.178 418 Y CA 0.084 58.117 58.100 -0.113 0.000 1.331 418 Y CB 1.263 39.661 38.460 -0.103 0.000 1.253 418 Y HN 0.403 nan 8.280 nan 0.000 0.529 419 V N 6.285 125.826 119.914 -0.621 0.000 2.444 419 V HA 0.158 4.259 4.120 -0.031 0.000 0.294 419 V C -0.787 174.807 176.094 -0.833 0.000 1.022 419 V CA -1.108 60.854 62.300 -0.563 0.000 0.850 419 V CB 1.592 33.080 31.823 -0.558 0.000 0.992 419 V HN 0.740 nan 8.190 nan 0.000 0.426 420 D N 3.564 123.769 120.400 -0.326 0.000 2.347 420 D HA 0.176 4.797 4.640 -0.031 0.000 0.235 420 D C 0.274 176.426 176.300 -0.247 0.000 1.149 420 D CA -0.103 53.788 54.000 -0.182 0.000 0.850 420 D CB 1.116 41.935 40.800 0.033 0.000 1.061 420 D HN 0.480 nan 8.370 nan 0.000 0.487 421 Y N 1.788 122.032 120.300 -0.093 0.000 2.293 421 Y HA -0.186 4.345 4.550 -0.031 0.000 0.291 421 Y C 2.696 178.533 175.900 -0.105 0.000 1.137 421 Y CA 1.029 59.042 58.100 -0.146 0.000 1.202 421 Y CB -0.548 37.768 38.460 -0.239 0.000 0.990 421 Y HN 0.438 nan 8.280 nan 0.000 0.537 422 S N -1.183 114.559 115.700 0.070 0.000 2.399 422 S HA -0.180 4.271 4.470 -0.031 0.000 0.231 422 S C 1.810 176.418 174.600 0.012 0.000 1.022 422 S CA 1.679 59.898 58.200 0.031 0.000 0.983 422 S CB -1.023 62.195 63.200 0.029 0.000 0.803 422 S HN 0.596 nan 8.310 nan 0.000 0.480 423 T N -3.471 111.085 114.554 0.003 0.000 2.971 423 T HA 0.229 4.560 4.350 -0.031 0.000 0.252 423 T C 0.375 175.066 174.700 -0.014 0.000 1.022 423 T CA 0.083 62.178 62.100 -0.007 0.000 0.980 423 T CB -0.038 68.824 68.868 -0.009 0.000 1.044 423 T HN 0.128 nan 8.240 nan 0.000 0.501 424 Q N 0.520 120.308 119.800 -0.020 0.000 2.502 424 Q HA -0.134 4.187 4.340 -0.031 0.000 0.273 424 Q C -0.112 175.862 176.000 -0.043 0.000 1.127 424 Q CA 0.813 56.599 55.803 -0.028 0.000 0.952 424 Q CB -2.362 26.371 28.738 -0.009 0.000 1.333 424 Q HN 0.675 nan 8.270 nan 0.000 0.494 425 K N 0.642 121.016 120.400 -0.044 0.000 2.258 425 K HA 0.464 4.765 4.320 -0.031 0.000 0.284 425 K C -0.153 176.432 176.600 -0.025 0.000 1.051 425 K CA -0.418 55.852 56.287 -0.029 0.000 0.923 425 K CB 0.670 33.163 32.500 -0.013 0.000 1.046 425 K HN 0.160 nan 8.250 nan 0.000 0.474 426 R N 3.174 123.659 120.500 -0.025 0.000 2.234 426 R HA 0.457 4.778 4.340 -0.031 0.000 0.324 426 R C -0.352 175.952 176.300 0.006 0.000 1.054 426 R CA -0.284 55.806 56.100 -0.016 0.000 0.912 426 R CB 0.335 30.613 30.300 -0.035 0.000 1.030 426 R HN 0.655 nan 8.270 nan 0.000 0.455 427 I N 3.662 124.258 120.570 0.043 0.000 2.464 427 I HA 0.190 4.341 4.170 -0.031 0.000 0.277 427 I C -0.346 175.778 176.117 0.011 0.000 1.040 427 I CA -0.978 60.335 61.300 0.023 0.000 1.153 427 I CB 1.602 39.592 38.000 -0.016 0.000 1.274 427 I HN 0.212 nan 8.210 nan 0.000 0.469 428 V N 6.316 126.206 119.914 -0.039 0.000 2.752 428 V HA -0.105 3.996 4.120 -0.031 0.000 0.306 428 V C 0.737 176.738 176.094 -0.156 0.000 1.099 428 V CA 0.404 62.604 62.300 -0.167 0.000 1.240 428 V CB -0.211 31.389 31.823 -0.372 0.000 0.887 428 V HN 0.655 nan 8.190 nan 0.000 0.499 429 K N 2.950 123.256 120.400 -0.156 0.000 2.132 429 K HA 0.301 4.602 4.320 -0.031 0.000 0.241 429 K C 0.579 177.157 176.600 -0.037 0.000 1.000 429 K CA -0.848 55.412 56.287 -0.046 0.000 0.911 429 K CB 0.678 33.192 32.500 0.025 0.000 1.093 429 K HN 0.527 nan 8.250 nan 0.000 0.460 430 D N 0.529 121.028 120.400 0.164 0.000 2.092 430 D HA -0.185 4.436 4.640 -0.031 0.000 0.193 430 D C 1.895 178.368 176.300 0.288 0.000 0.994 430 D CA 1.941 56.140 54.000 0.332 0.000 0.828 430 D CB -0.491 40.478 40.800 0.282 0.000 0.963 430 D HN 0.582 nan 8.370 nan 0.000 0.450 431 S N 0.077 115.894 115.700 0.196 0.000 2.400 431 S HA -0.202 4.249 4.470 -0.031 0.000 0.234 431 S C 2.257 177.056 174.600 0.333 0.000 1.049 431 S CA 1.661 60.015 58.200 0.257 0.000 1.039 431 S CB -1.209 62.084 63.200 0.155 0.000 0.856 431 S HN 0.313 nan 8.310 nan 0.000 0.465 432 G N -0.107 108.763 108.800 0.116 0.000 2.422 432 G HA2 -0.061 3.880 3.960 -0.031 0.000 0.218 432 G HA3 -0.061 3.880 3.960 -0.031 0.000 0.218 432 G C 1.126 176.013 174.900 -0.022 0.000 1.140 432 G CA 0.830 45.928 45.100 -0.002 0.000 0.775 432 G HN 0.642 nan 8.290 nan 0.000 0.545 433 Y N -1.500 118.917 120.300 0.195 0.000 2.286 433 Y HA 0.101 4.631 4.550 -0.033 0.000 0.293 433 Y C 2.387 178.381 175.900 0.155 0.000 1.124 433 Y CA 0.085 58.268 58.100 0.138 0.000 1.178 433 Y CB -0.622 37.904 38.460 0.111 0.000 1.010 433 Y HN 0.360 nan 8.280 nan 0.000 0.536 434 W N -0.456 120.960 121.300 0.193 0.000 2.363 434 W HA -0.295 4.349 4.660 -0.027 0.000 0.296 434 W C 2.161 178.729 176.519 0.083 0.000 1.212 434 W CA 1.812 59.229 57.345 0.120 0.000 1.260 434 W CB -0.664 28.875 29.460 0.130 0.000 1.131 434 W HN 0.179 nan 8.180 nan 0.000 0.530 435 Y N 0.450 120.812 120.300 0.103 0.000 2.286 435 Y HA -0.083 4.452 4.550 -0.026 0.000 0.293 435 Y C 2.804 178.545 175.900 -0.266 0.000 1.124 435 Y CA 1.967 59.968 58.100 -0.166 0.000 1.178 435 Y CB -1.004 37.556 38.460 0.167 0.000 1.010 435 Y HN -0.057 nan 8.280 nan 0.000 0.536 436 S N 0.291 115.948 115.700 -0.073 0.000 2.374 436 S HA -0.252 4.199 4.470 -0.031 0.000 0.227 436 S C 1.987 176.418 174.600 -0.282 0.000 1.037 436 S CA 1.876 59.993 58.200 -0.139 0.000 1.024 436 S CB -0.482 62.733 63.200 0.026 0.000 0.861 436 S HN 0.596 nan 8.310 nan 0.000 0.456 437 N N 0.870 119.389 118.700 -0.302 0.000 2.058 437 N HA -0.080 4.641 4.740 -0.031 0.000 0.191 437 N C 1.870 177.039 175.510 -0.568 0.000 1.037 437 N CA 1.692 54.517 53.050 -0.376 0.000 0.848 437 N CB -0.947 37.327 38.487 -0.355 0.000 1.021 437 N HN 0.308 nan 8.380 nan 0.000 0.422 438 V N 1.222 120.619 119.914 -0.861 0.000 2.282 438 V HA -0.228 3.873 4.120 -0.031 0.000 0.249 438 V C 2.537 177.886 176.094 -1.242 0.000 1.057 438 V CA 1.423 63.065 62.300 -1.096 0.000 1.032 438 V CB -0.744 30.226 31.823 -1.422 0.000 0.645 438 V HN 0.069 nan 8.190 nan 0.000 0.447 439 V N 0.251 119.383 119.914 -1.304 0.000 2.255 439 V HA -0.309 3.792 4.120 -0.031 0.000 0.247 439 V C 2.965 178.734 176.094 -0.543 0.000 1.051 439 V CA 2.889 64.540 62.300 -1.081 0.000 1.018 439 V CB -1.304 30.118 31.823 -0.668 0.000 0.641 439 V HN 0.688 nan 8.190 nan 0.000 0.445 440 K N 0.379 120.535 120.400 -0.407 0.000 2.063 440 K HA -0.243 4.058 4.320 -0.031 0.000 0.208 440 K C 1.632 178.116 176.600 -0.193 0.000 1.048 440 K CA 2.173 58.321 56.287 -0.231 0.000 0.928 440 K CB -1.284 31.101 32.500 -0.192 0.000 0.713 440 K HN 0.791 nan 8.250 nan 0.000 0.442 441 N N 0.170 118.714 118.700 -0.260 0.000 2.467 441 N HA -0.061 4.660 4.740 -0.031 0.000 0.184 441 N C 0.210 175.657 175.510 -0.104 0.000 1.106 441 N CA 0.221 53.165 53.050 -0.176 0.000 0.892 441 N CB 0.221 38.583 38.487 -0.207 0.000 0.969 441 N HN 0.447 nan 8.380 nan 0.000 0.454 442 N N 0.614 119.235 118.700 -0.131 0.000 2.710 442 N HA -0.161 4.560 4.740 -0.031 0.000 0.249 442 N C -0.352 175.306 175.510 0.247 0.000 1.059 442 N CA 1.173 54.306 53.050 0.139 0.000 0.720 442 N CB -1.212 37.431 38.487 0.260 0.000 0.983 442 N HN 0.562 nan 8.380 nan 0.000 0.544 443 G N -1.847 106.925 108.800 -0.047 0.000 2.333 443 G HA2 0.344 4.285 3.960 -0.031 0.000 0.288 443 G HA3 0.344 4.285 3.960 -0.031 0.000 0.288 443 G C -1.793 173.025 174.900 -0.136 0.000 1.286 443 G CA -0.701 44.494 45.100 0.157 0.000 0.865 443 G HN 0.192 nan 8.290 nan 0.000 0.506 444 L N 1.423 122.610 121.223 -0.061 0.000 2.290 444 L HA 0.662 4.984 4.340 -0.031 0.000 0.284 444 L C 0.706 177.490 176.870 -0.144 0.000 1.078 444 L CA 0.181 54.945 54.840 -0.127 0.000 0.815 444 L CB 0.229 42.250 42.059 -0.064 0.000 1.162 444 L HN 0.896 nan 8.230 nan 0.000 0.435 445 E N 0.000 120.117 120.200 -0.138 0.000 2.725 445 E HA 0.000 4.331 4.350 -0.031 0.000 0.291 445 E CA 0.000 56.334 56.400 -0.110 0.000 0.976 445 E CB 0.000 29.655 29.700 -0.074 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440