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 2cbu_1_B DATA FIRST_RESID 2 DATA SEQUENCE NVKKFPEGFL WGVATASYQI EGSPLADGAG MSIWHTFSHT PGNVKNGDTG DATA SEQUENCE DVACDHYNRW KEDIEIIEKL GVKAYRFSIS WPRILPEGTG RVNQKGLDFY DATA SEQUENCE NRIIDTLLEK GITPFVTIYH WDLPFALQLK GGWANREIAD WFAEYSRVLF DATA SEQUENCE ENFGDRVKNW ITLNEPWVVA IVGHLYGVHA PGMRDIYVAF RAVHNLLRAH DATA SEQUENCE ARAVKVFRET VKDGKIGIVF NNGYFEPASE KEEDIRAVRF MHQFNNYPLF DATA SEQUENCE LNPIYRGDYP ELVLEFAREY LPENYKDDMS EIQEKIDFVG LNYYSGHLVK DATA SEQUENCE FDPDAXXKVS FVERDLPKTA MGWEIVPEGI YWILKKVKEE YNPPEVYITE DATA SEQUENCE NGAAFDDVVS EDGRVHDQNR IDYLKAHIGQ AWKAIQEGVP LKGYFVWSLL DATA SEQUENCE DNFEWAEGYS KRFGIVYVDY STQKRIVKDS GYWYSNVVKN NGL 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.398 175.510 -0.187 0.000 1.280 2 N CA 0.000 52.977 53.050 -0.121 0.000 0.885 2 N CB 0.000 38.433 38.487 -0.091 0.000 1.341 3 V N 0.111 119.922 119.914 -0.172 0.000 2.963 3 V HA 0.373 4.475 4.120 -0.030 0.000 0.306 3 V C -0.041 175.826 176.094 -0.379 0.000 1.077 3 V CA -0.062 62.111 62.300 -0.211 0.000 1.124 3 V CB 1.052 32.795 31.823 -0.132 0.000 0.987 3 V HN 0.164 nan 8.190 nan 0.000 0.487 4 K N 2.624 122.741 120.400 -0.472 0.000 2.521 4 K HA 0.477 4.779 4.320 -0.030 0.000 0.248 4 K C -0.688 175.677 176.600 -0.391 0.000 0.978 4 K CA -0.514 55.220 56.287 -0.922 0.000 0.947 4 K CB 1.568 33.250 32.500 -1.364 0.000 1.165 4 K HN 0.765 nan 8.250 nan 0.000 0.445 5 K N 2.431 122.785 120.400 -0.077 0.000 2.130 5 K HA 0.376 4.678 4.320 -0.030 0.000 0.268 5 K C -1.022 175.721 176.600 0.239 0.000 0.983 5 K CA -0.371 56.007 56.287 0.151 0.000 0.893 5 K CB 0.572 33.145 32.500 0.122 0.000 1.066 5 K HN 0.175 nan 8.250 nan 0.000 0.450 6 F N 3.834 123.870 119.950 0.143 0.000 2.403 6 F HA 0.396 4.901 4.527 -0.037 0.000 0.326 6 F C -1.579 174.205 175.800 -0.026 0.000 1.081 6 F CA -2.148 55.822 58.000 -0.049 0.000 1.041 6 F CB 0.779 39.534 39.000 -0.408 0.000 1.234 6 F HN 0.515 nan 8.300 nan 0.000 0.503 7 P HA 0.002 nan 4.420 nan 0.000 0.269 7 P C -0.660 176.751 177.300 0.186 0.000 1.211 7 P CA -0.183 62.983 63.100 0.111 0.000 0.781 7 P CB 0.314 32.078 31.700 0.106 0.000 0.877 8 E N 0.865 121.150 120.200 0.141 0.000 2.373 8 E HA 0.393 4.724 4.350 -0.030 0.000 0.267 8 E C 1.142 177.830 176.600 0.147 0.000 1.032 8 E CA -0.056 56.431 56.400 0.145 0.000 0.889 8 E CB -0.112 29.649 29.700 0.101 0.000 0.984 8 E HN 0.945 nan 8.360 nan 0.000 0.425 9 G N 1.725 110.615 108.800 0.151 0.000 2.241 9 G HA2 -0.304 3.638 3.960 -0.030 0.000 0.244 9 G HA3 -0.304 3.638 3.960 -0.030 0.000 0.244 9 G C 0.163 175.128 174.900 0.110 0.000 0.998 9 G CA -0.087 45.084 45.100 0.119 0.000 0.621 9 G HN 0.992 nan 8.290 nan 0.000 0.519 10 F N 1.053 120.989 119.950 -0.024 0.000 2.623 10 F HA 0.352 4.862 4.527 -0.028 0.000 0.381 10 F C 0.661 176.294 175.800 -0.279 0.000 1.081 10 F CA 0.088 57.984 58.000 -0.174 0.000 1.293 10 F CB 0.413 39.286 39.000 -0.211 0.000 1.006 10 F HN 0.168 nan 8.300 nan 0.000 0.578 11 L N 7.629 128.323 121.223 -0.882 0.000 2.265 11 L HA 0.310 4.632 4.340 -0.030 0.000 0.289 11 L C -1.522 174.851 176.870 -0.829 0.000 1.033 11 L CA -0.326 54.154 54.840 -0.599 0.000 0.814 11 L CB 0.332 42.169 42.059 -0.371 0.000 1.203 11 L HN 0.534 nan 8.230 nan 0.000 0.423 12 W N 4.657 125.782 121.300 -0.290 0.000 2.349 12 W HA 0.695 5.341 4.660 -0.023 0.000 0.309 12 W C 0.594 176.940 176.519 -0.289 0.000 1.083 12 W CA -0.378 56.837 57.345 -0.217 0.000 1.224 12 W CB 1.765 31.113 29.460 -0.186 0.000 1.256 12 W HN 0.700 nan 8.180 nan 0.000 0.461 13 G N 1.029 109.718 108.800 -0.184 0.000 2.798 13 G HA2 0.749 4.691 3.960 -0.030 0.000 0.286 13 G HA3 0.749 4.691 3.960 -0.030 0.000 0.286 13 G C -1.308 173.670 174.900 0.130 0.000 1.389 13 G CA -0.917 43.990 45.100 -0.322 0.000 0.894 13 G HN 0.630 nan 8.290 nan 0.000 0.488 14 V N -3.239 116.852 119.914 0.294 0.000 3.040 14 V HA 0.979 5.081 4.120 -0.030 0.000 0.312 14 V C -0.114 176.245 176.094 0.440 0.000 1.115 14 V CA -0.809 61.676 62.300 0.309 0.000 0.998 14 V CB 1.331 33.276 31.823 0.203 0.000 1.042 14 V HN 1.782 nan 8.190 nan 0.000 0.433 15 A N 1.959 124.924 122.820 0.242 0.000 2.401 15 A HA 1.035 5.337 4.320 -0.030 0.000 0.310 15 A C -0.095 177.364 177.584 -0.210 0.000 1.075 15 A CA -0.015 52.115 52.037 0.155 0.000 0.746 15 A CB 1.939 21.127 19.000 0.314 0.000 1.277 15 A HN 1.929 nan 8.150 nan 0.000 0.425 16 T N -1.883 112.586 114.554 -0.142 0.000 2.778 16 T HA 0.895 5.227 4.350 -0.030 0.000 0.293 16 T C -0.427 174.240 174.700 -0.054 0.000 1.144 16 T CA -0.175 61.732 62.100 -0.322 0.000 1.010 16 T CB 1.569 70.361 68.868 -0.127 0.000 1.325 16 T HN 2.166 nan 8.240 nan 0.000 0.515 17 A N 0.497 123.268 122.820 -0.081 0.000 2.475 17 A HA 0.736 5.038 4.320 -0.030 0.000 0.301 17 A C 1.203 178.765 177.584 -0.035 0.000 1.059 17 A CA -0.127 51.779 52.037 -0.219 0.000 0.710 17 A CB 1.399 19.922 19.000 -0.796 0.000 1.288 17 A HN 1.495 nan 8.150 nan 0.000 0.408 18 S N 1.136 116.901 115.700 0.109 0.000 2.377 18 S HA -0.317 4.135 4.470 -0.030 0.000 0.224 18 S C 1.685 176.402 174.600 0.194 0.000 1.042 18 S CA 2.263 60.617 58.200 0.256 0.000 1.086 18 S CB -0.975 62.463 63.200 0.397 0.000 0.995 18 S HN 1.016 nan 8.310 nan 0.000 0.428 19 Y N 2.708 123.065 120.300 0.095 0.000 2.333 19 Y HA -0.044 4.488 4.550 -0.030 0.000 0.290 19 Y C 2.639 178.461 175.900 -0.130 0.000 1.144 19 Y CA 1.627 59.747 58.100 0.032 0.000 1.228 19 Y CB -0.423 38.118 38.460 0.136 0.000 0.985 19 Y HN 0.418 nan 8.280 nan 0.000 0.542 20 Q N -0.607 119.083 119.800 -0.183 0.000 2.311 20 Q HA -0.017 4.304 4.340 -0.030 0.000 0.203 20 Q C 1.921 177.850 176.000 -0.118 0.000 0.954 20 Q CA 1.604 57.250 55.803 -0.262 0.000 0.885 20 Q CB 0.150 28.685 28.738 -0.340 0.000 0.963 20 Q HN 0.751 nan 8.270 nan 0.000 0.471 21 I N -4.135 116.390 120.570 -0.076 0.000 4.433 21 I HA 0.154 4.305 4.170 -0.030 0.000 0.322 21 I C 1.449 177.619 176.117 0.088 0.000 1.284 21 I CA 0.056 61.360 61.300 0.006 0.000 1.269 21 I CB 0.241 38.205 38.000 -0.059 0.000 1.219 21 I HN -0.119 nan 8.210 nan 0.000 0.436 22 E N 2.478 122.728 120.200 0.083 0.000 2.028 22 E HA 0.184 4.516 4.350 -0.030 0.000 0.190 22 E C 1.357 178.003 176.600 0.078 0.000 0.984 22 E CA 0.983 57.495 56.400 0.187 0.000 0.800 22 E CB -0.249 29.573 29.700 0.204 0.000 0.758 22 E HN 0.649 nan 8.360 nan 0.000 0.448 23 G N 0.471 109.220 108.800 -0.085 0.000 2.752 23 G HA2 -0.313 3.629 3.960 -0.030 0.000 0.234 23 G HA3 -0.313 3.629 3.960 -0.030 0.000 0.234 23 G C 0.078 174.879 174.900 -0.166 0.000 1.367 23 G CA -0.269 44.760 45.100 -0.119 0.000 0.879 23 G HN 0.293 nan 8.290 nan 0.000 0.563 24 S N -0.304 115.296 115.700 -0.167 0.000 3.628 24 S HA -0.164 4.288 4.470 -0.030 0.000 0.373 24 S C -0.348 174.034 174.600 -0.364 0.000 0.968 24 S CA 1.394 59.416 58.200 -0.296 0.000 1.215 24 S CB -0.718 62.190 63.200 -0.487 0.000 0.912 24 S HN 1.010 nan 8.310 nan 0.000 0.495 25 P HA -0.028 nan 4.420 nan 0.000 0.220 25 P C 0.873 178.067 177.300 -0.178 0.000 1.148 25 P CA 0.941 63.982 63.100 -0.099 0.000 0.803 25 P CB 0.058 31.824 31.700 0.111 0.000 0.782 26 L N -1.778 119.319 121.223 -0.210 0.000 2.808 26 L HA 0.353 4.675 4.340 -0.030 0.000 0.246 26 L C 1.140 177.907 176.870 -0.172 0.000 1.153 26 L CA -0.574 54.148 54.840 -0.198 0.000 0.956 26 L CB -0.103 41.832 42.059 -0.208 0.000 1.270 26 L HN -0.178 nan 8.230 nan 0.000 0.528 27 A N -0.008 122.665 122.820 -0.246 0.000 2.445 27 A HA 0.148 4.449 4.320 -0.030 0.000 0.242 27 A C 0.506 178.014 177.584 -0.126 0.000 1.075 27 A CA 0.016 51.932 52.037 -0.201 0.000 0.777 27 A CB 0.018 18.828 19.000 -0.316 0.000 1.013 27 A HN 0.509 nan 8.150 nan 0.000 0.493 28 D N 0.322 120.709 120.400 -0.022 0.000 2.723 28 D HA -0.190 4.432 4.640 -0.030 0.000 0.236 28 D C 0.936 177.254 176.300 0.030 0.000 1.138 28 D CA 2.232 56.255 54.000 0.039 0.000 0.676 28 D CB -1.522 39.350 40.800 0.120 0.000 1.069 28 D HN 1.980 nan 8.370 nan 0.000 0.430 29 G N -1.324 107.477 108.800 0.001 0.000 2.143 29 G HA2 -0.128 3.814 3.960 -0.030 0.000 0.249 29 G HA3 -0.128 3.814 3.960 -0.030 0.000 0.249 29 G C 0.509 175.413 174.900 0.006 0.000 0.981 29 G CA 0.701 45.805 45.100 0.007 0.000 0.665 29 G HN 1.222 nan 8.290 nan 0.000 0.528 30 A N 0.167 122.977 122.820 -0.016 0.000 2.462 30 A HA 0.672 4.974 4.320 -0.030 0.000 0.243 30 A C 1.208 178.772 177.584 -0.033 0.000 1.076 30 A CA 0.939 52.971 52.037 -0.007 0.000 0.773 30 A CB 0.454 19.430 19.000 -0.039 0.000 1.010 30 A HN 1.768 nan 8.150 nan 0.000 0.493 31 G N 1.145 109.940 108.800 -0.008 0.000 2.537 31 G HA2 0.483 4.425 3.960 -0.030 0.000 0.273 31 G HA3 0.483 4.425 3.960 -0.030 0.000 0.273 31 G C 0.217 175.088 174.900 -0.049 0.000 1.189 31 G CA -0.832 44.249 45.100 -0.031 0.000 0.881 31 G HN 0.750 nan 8.290 nan 0.000 0.535 32 M N 0.942 120.497 119.600 -0.077 0.000 2.248 32 M HA 0.193 4.655 4.480 -0.030 0.000 0.337 32 M C 0.987 177.314 176.300 0.044 0.000 1.121 32 M CA 0.005 55.235 55.300 -0.117 0.000 1.155 32 M CB 1.012 33.501 32.600 -0.185 0.000 1.514 32 M HN 0.641 nan 8.290 nan 0.000 0.452 33 S N 2.062 117.824 115.700 0.104 0.000 2.722 33 S HA 0.453 4.905 4.470 -0.030 0.000 0.292 33 S C 0.896 175.626 174.600 0.217 0.000 1.135 33 S CA -0.995 57.312 58.200 0.178 0.000 1.003 33 S CB 0.779 64.111 63.200 0.220 0.000 1.067 33 S HN 0.782 nan 8.310 nan 0.000 0.546 34 I N -2.859 117.846 120.570 0.225 0.000 2.614 34 I HA 0.080 4.232 4.170 -0.030 0.000 0.258 34 I C 1.587 177.722 176.117 0.030 0.000 1.189 34 I CA 0.770 62.175 61.300 0.174 0.000 1.462 34 I CB -0.358 37.688 38.000 0.077 0.000 1.092 34 I HN 0.626 nan 8.210 nan 0.000 0.442 35 W N 1.006 122.314 121.300 0.012 0.000 2.476 35 W HA -0.037 4.606 4.660 -0.029 0.000 0.281 35 W C 2.687 179.171 176.519 -0.060 0.000 1.230 35 W CA 1.471 58.746 57.345 -0.117 0.000 1.287 35 W CB -0.319 28.838 29.460 -0.505 0.000 1.108 35 W HN 0.271 nan 8.180 nan 0.000 0.567 36 H N -0.109 119.016 119.070 0.092 0.000 2.293 36 H HA -0.199 4.339 4.556 -0.030 0.000 0.300 36 H C 2.414 177.874 175.328 0.221 0.000 1.082 36 H CA 3.119 59.327 56.048 0.266 0.000 1.308 36 H CB -0.314 29.552 29.762 0.174 0.000 1.375 36 H HN -0.001 nan 8.280 nan 0.000 0.495 37 T N -2.169 112.451 114.554 0.111 0.000 2.777 37 T HA -0.188 4.144 4.350 -0.030 0.000 0.266 37 T C 2.002 176.724 174.700 0.036 0.000 1.040 37 T CA 1.157 63.228 62.100 -0.048 0.000 1.141 37 T CB -0.871 67.826 68.868 -0.284 0.000 0.868 37 T HN 0.321 nan 8.240 nan 0.000 0.444 38 F N 3.251 123.141 119.950 -0.101 0.000 2.102 38 F HA -0.087 4.422 4.527 -0.030 0.000 0.298 38 F C 2.729 178.500 175.800 -0.047 0.000 1.105 38 F CA 1.790 59.689 58.000 -0.170 0.000 1.239 38 F CB -0.449 38.252 39.000 -0.498 0.000 0.991 38 F HN 0.343 nan 8.300 nan 0.000 0.474 39 S N -1.641 114.161 115.700 0.170 0.000 2.453 39 S HA -0.165 4.287 4.470 -0.030 0.000 0.231 39 S C 1.754 176.282 174.600 -0.120 0.000 1.005 39 S CA 0.978 59.263 58.200 0.142 0.000 0.949 39 S CB -0.936 62.501 63.200 0.394 0.000 0.774 39 S HN 0.534 nan 8.310 nan 0.000 0.510 40 H N 1.282 120.281 119.070 -0.118 0.000 2.547 40 H HA 0.198 4.736 4.556 -0.030 0.000 0.266 40 H C -0.146 175.095 175.328 -0.144 0.000 0.988 40 H CA 0.622 56.571 56.048 -0.166 0.000 1.147 40 H CB 0.017 29.606 29.762 -0.289 0.000 1.365 40 H HN 0.375 nan 8.280 nan 0.000 0.589 41 T N 3.682 118.174 114.554 -0.104 0.000 2.728 41 T HA 0.205 4.537 4.350 -0.030 0.000 0.296 41 T C -2.299 172.305 174.700 -0.160 0.000 0.940 41 T CA -1.369 60.647 62.100 -0.140 0.000 1.013 41 T CB 1.649 70.392 68.868 -0.207 0.000 0.912 41 T HN 0.086 nan 8.240 nan 0.000 0.484 42 P HA 0.297 nan 4.420 nan 0.000 0.268 42 P C 1.076 178.314 177.300 -0.103 0.000 1.205 42 P CA 0.618 63.666 63.100 -0.086 0.000 0.771 42 P CB 0.475 32.144 31.700 -0.051 0.000 0.858 43 G N 2.563 111.311 108.800 -0.086 0.000 2.213 43 G HA2 -0.257 3.685 3.960 -0.030 0.000 0.236 43 G HA3 -0.257 3.685 3.960 -0.030 0.000 0.236 43 G C 1.177 176.017 174.900 -0.099 0.000 0.991 43 G CA -0.003 45.054 45.100 -0.072 0.000 0.629 43 G HN 0.477 nan 8.290 nan 0.000 0.517 44 N N -0.202 118.375 118.700 -0.206 0.000 2.333 44 N HA 0.201 4.923 4.740 -0.030 0.000 0.178 44 N C 0.675 176.155 175.510 -0.050 0.000 1.018 44 N CA 1.372 54.230 53.050 -0.321 0.000 0.882 44 N CB 0.386 38.243 38.487 -1.049 0.000 0.984 44 N HN 0.429 nan 8.380 nan 0.000 0.434 45 V N 1.205 121.130 119.914 0.019 0.000 2.680 45 V HA 0.227 4.329 4.120 -0.030 0.000 0.309 45 V C 0.292 176.448 176.094 0.102 0.000 1.052 45 V CA -1.204 61.195 62.300 0.165 0.000 0.908 45 V CB 2.665 34.674 31.823 0.309 0.000 1.001 45 V HN -0.065 nan 8.190 nan 0.000 0.431 46 K N 3.269 123.727 120.400 0.096 0.000 2.524 46 K HA 0.008 4.310 4.320 -0.030 0.000 0.279 46 K C 0.632 177.273 176.600 0.068 0.000 0.993 46 K CA 0.498 56.823 56.287 0.064 0.000 1.030 46 K CB -0.002 32.526 32.500 0.047 0.000 0.891 46 K HN 0.795 nan 8.250 nan 0.000 0.488 47 N N 1.271 120.002 118.700 0.052 0.000 2.732 47 N HA -0.210 4.512 4.740 -0.030 0.000 0.250 47 N C 0.562 176.103 175.510 0.052 0.000 1.097 47 N CA 1.316 54.397 53.050 0.052 0.000 0.812 47 N CB -1.514 37.012 38.487 0.065 0.000 1.148 47 N HN 1.018 nan 8.380 nan 0.000 0.572 48 G N -0.236 108.592 108.800 0.046 0.000 2.225 48 G HA2 -0.325 3.617 3.960 -0.030 0.000 0.267 48 G HA3 -0.325 3.617 3.960 -0.030 0.000 0.267 48 G C -0.253 174.678 174.900 0.051 0.000 1.024 48 G CA 0.586 45.701 45.100 0.025 0.000 0.784 48 G HN 0.531 nan 8.290 nan 0.000 0.507 49 D N 0.559 121.043 120.400 0.141 0.000 2.423 49 D HA 0.501 5.122 4.640 -0.030 0.000 0.238 49 D C 1.175 177.614 176.300 0.232 0.000 1.142 49 D CA 1.326 55.472 54.000 0.244 0.000 0.884 49 D CB 1.148 42.159 40.800 0.352 0.000 1.199 49 D HN 0.592 nan 8.370 nan 0.000 0.438 50 T N -2.778 111.806 114.554 0.051 0.000 2.864 50 T HA 0.599 4.931 4.350 -0.030 0.000 0.289 50 T C 0.806 175.139 174.700 -0.610 0.000 1.082 50 T CA -0.908 61.038 62.100 -0.255 0.000 1.009 50 T CB 1.533 70.191 68.868 -0.350 0.000 1.234 50 T HN 0.175 nan 8.240 nan 0.000 0.526 51 G N -0.230 108.091 108.800 -0.798 0.000 3.383 51 G HA2 0.196 4.138 3.960 -0.030 0.000 0.251 51 G HA3 0.196 4.138 3.960 -0.030 0.000 0.251 51 G C 0.460 175.088 174.900 -0.454 0.000 1.203 51 G CA -0.234 44.256 45.100 -1.017 0.000 0.852 51 G HN 0.722 nan 8.290 nan 0.000 0.531 52 D N 0.067 120.366 120.400 -0.169 0.000 2.149 52 D HA -0.092 4.530 4.640 -0.030 0.000 0.198 52 D C 2.337 178.589 176.300 -0.080 0.000 0.990 52 D CA 0.967 54.953 54.000 -0.023 0.000 0.839 52 D CB 0.438 41.270 40.800 0.054 0.000 0.948 52 D HN 0.297 nan 8.370 nan 0.000 0.460 53 V N -0.870 118.974 119.914 -0.116 0.000 3.029 53 V HA 0.394 4.496 4.120 -0.030 0.000 0.230 53 V C 1.334 177.371 176.094 -0.095 0.000 1.254 53 V CA 0.549 62.791 62.300 -0.096 0.000 1.276 53 V CB -0.226 31.534 31.823 -0.106 0.000 1.080 53 V HN 0.270 nan 8.190 nan 0.000 0.495 54 A N 0.291 123.029 122.820 -0.136 0.000 5.308 54 A HA -0.382 3.920 4.320 -0.030 0.000 0.321 54 A C 1.409 179.014 177.584 0.035 0.000 1.849 54 A CA 1.999 54.026 52.037 -0.017 0.000 0.713 54 A CB -2.055 16.948 19.000 0.004 0.000 1.360 54 A HN 0.747 nan 8.150 nan 0.000 0.384 55 C N -0.059 119.326 119.300 0.142 0.000 2.791 55 C HA 0.477 4.919 4.460 -0.030 0.000 0.270 55 C C 0.962 176.038 174.990 0.143 0.000 1.257 55 C CA 0.914 60.041 59.018 0.181 0.000 1.699 55 C CB -0.935 26.911 27.740 0.178 0.000 1.904 55 C HN 1.076 nan 8.230 nan 0.000 0.603 56 D N 0.495 120.967 120.400 0.120 0.000 2.751 56 D HA -0.272 4.350 4.640 -0.030 0.000 0.233 56 D C 0.647 177.067 176.300 0.200 0.000 1.149 56 D CA 0.979 55.057 54.000 0.130 0.000 0.682 56 D CB -1.564 39.283 40.800 0.078 0.000 1.068 56 D HN 0.753 nan 8.370 nan 0.000 0.429 57 H N -1.467 117.701 119.070 0.165 0.000 2.489 57 H HA -0.121 4.417 4.556 -0.031 0.000 0.293 57 H C 1.676 177.252 175.328 0.413 0.000 1.066 57 H CA 1.875 58.069 56.048 0.244 0.000 1.305 57 H CB -0.128 29.773 29.762 0.231 0.000 1.386 57 H HN 0.456 nan 8.280 nan 0.000 0.551 58 Y N 0.518 120.968 120.300 0.249 0.000 2.256 58 Y HA -0.217 4.315 4.550 -0.030 0.000 0.288 58 Y C 1.657 177.727 175.900 0.284 0.000 1.155 58 Y CA 1.844 60.000 58.100 0.093 0.000 1.203 58 Y CB -0.041 38.311 38.460 -0.179 0.000 0.980 58 Y HN 0.350 nan 8.280 nan 0.000 0.530 59 N N -0.662 118.180 118.700 0.237 0.000 2.454 59 N HA 0.059 4.781 4.740 -0.030 0.000 0.177 59 N C 0.817 176.319 175.510 -0.014 0.000 1.049 59 N CA 0.530 53.658 53.050 0.129 0.000 0.887 59 N CB 0.060 38.600 38.487 0.090 0.000 1.095 59 N HN 0.318 nan 8.380 nan 0.000 0.446 60 R N 1.117 121.590 120.500 -0.045 0.000 2.586 60 R HA 0.139 4.461 4.340 -0.030 0.000 0.306 60 R C 1.393 177.479 176.300 -0.357 0.000 1.079 60 R CA -0.295 55.679 56.100 -0.210 0.000 1.083 60 R CB -0.107 30.142 30.300 -0.086 0.000 1.306 60 R HN 0.364 nan 8.270 nan 0.000 0.567 61 W N 0.888 121.928 121.300 -0.432 0.000 2.363 61 W HA -0.104 4.537 4.660 -0.031 0.000 0.296 61 W C 1.170 177.466 176.519 -0.371 0.000 1.212 61 W CA 0.597 57.499 57.345 -0.739 0.000 1.260 61 W CB -0.608 28.407 29.460 -0.741 0.000 1.131 61 W HN 0.022 nan 8.180 nan 0.000 0.530 62 K N 1.378 121.096 120.400 -1.137 0.000 2.026 62 K HA -0.252 4.050 4.320 -0.030 0.000 0.208 62 K C 2.269 178.615 176.600 -0.422 0.000 1.048 62 K CA 2.023 57.789 56.287 -0.868 0.000 0.929 62 K CB -0.441 31.331 32.500 -1.213 0.000 0.713 62 K HN 0.165 nan 8.250 nan 0.000 0.439 63 E N 0.537 120.502 120.200 -0.392 0.000 2.097 63 E HA -0.246 4.086 4.350 -0.030 0.000 0.196 63 E C 1.217 177.724 176.600 -0.155 0.000 1.000 63 E CA 1.825 58.089 56.400 -0.228 0.000 0.804 63 E CB -0.001 29.585 29.700 -0.191 0.000 0.740 63 E HN 0.294 nan 8.360 nan 0.000 0.454 64 D N 0.335 120.656 120.400 -0.133 0.000 2.144 64 D HA -0.104 4.518 4.640 -0.030 0.000 0.200 64 D C 2.082 178.313 176.300 -0.116 0.000 0.978 64 D CA 0.896 54.858 54.000 -0.062 0.000 0.833 64 D CB -0.127 40.733 40.800 0.100 0.000 0.961 64 D HN 0.350 nan 8.370 nan 0.000 0.470 65 I N 0.997 121.493 120.570 -0.123 0.000 2.315 65 I HA -0.193 3.959 4.170 -0.030 0.000 0.248 65 I C 2.169 178.221 176.117 -0.109 0.000 1.117 65 I CA 0.924 62.137 61.300 -0.146 0.000 1.404 65 I CB -0.129 37.829 38.000 -0.070 0.000 1.071 65 I HN -0.065 nan 8.210 nan 0.000 0.419 66 E N 0.978 121.115 120.200 -0.105 0.000 2.110 66 E HA -0.211 4.121 4.350 -0.030 0.000 0.193 66 E C 2.251 178.811 176.600 -0.067 0.000 0.988 66 E CA 1.266 57.616 56.400 -0.083 0.000 0.804 66 E CB -0.087 29.554 29.700 -0.098 0.000 0.745 66 E HN 0.487 nan 8.360 nan 0.000 0.458 67 I N 0.904 121.429 120.570 -0.076 0.000 2.226 67 I HA -0.294 3.858 4.170 -0.030 0.000 0.245 67 I C 2.285 178.371 176.117 -0.052 0.000 1.100 67 I CA 1.082 62.346 61.300 -0.060 0.000 1.374 67 I CB -0.307 37.653 38.000 -0.067 0.000 1.057 67 I HN 0.115 nan 8.210 nan 0.000 0.413 68 I N 0.655 121.179 120.570 -0.077 0.000 2.163 68 I HA -0.335 3.817 4.170 -0.030 0.000 0.243 68 I C 2.672 178.776 176.117 -0.023 0.000 1.085 68 I CA 1.816 63.082 61.300 -0.056 0.000 1.347 68 I CB -0.552 37.377 38.000 -0.118 0.000 1.044 68 I HN 0.335 nan 8.210 nan 0.000 0.408 69 E N 1.866 122.047 120.200 -0.032 0.000 2.038 69 E HA -0.290 4.042 4.350 -0.030 0.000 0.195 69 E C 2.399 178.994 176.600 -0.009 0.000 1.000 69 E CA 2.190 58.582 56.400 -0.015 0.000 0.803 69 E CB -0.089 29.599 29.700 -0.020 0.000 0.750 69 E HN 0.409 nan 8.360 nan 0.000 0.448 70 K N 0.821 121.215 120.400 -0.011 0.000 2.362 70 K HA -0.018 4.283 4.320 -0.030 0.000 0.200 70 K C 1.945 178.555 176.600 0.018 0.000 1.046 70 K CA 1.355 57.644 56.287 0.003 0.000 0.952 70 K CB -0.644 31.860 32.500 0.006 0.000 0.753 70 K HN 0.242 nan 8.250 nan 0.000 0.466 71 L N -1.132 120.098 121.223 0.011 0.000 2.567 71 L HA 0.210 4.532 4.340 -0.030 0.000 0.225 71 L C 1.866 178.731 176.870 -0.009 0.000 1.119 71 L CA 0.544 55.394 54.840 0.017 0.000 0.871 71 L CB 0.165 42.241 42.059 0.028 0.000 1.036 71 L HN 0.556 nan 8.230 nan 0.000 0.459 72 G N 0.370 109.165 108.800 -0.008 0.000 2.168 72 G HA2 -0.275 3.667 3.960 -0.030 0.000 0.263 72 G HA3 -0.275 3.667 3.960 -0.030 0.000 0.263 72 G C 0.403 175.294 174.900 -0.016 0.000 0.977 72 G CA 0.241 45.329 45.100 -0.020 0.000 0.659 72 G HN 0.128 nan 8.290 nan 0.000 0.533 73 V N 0.344 120.265 119.914 0.012 0.000 2.694 73 V HA 0.205 4.307 4.120 -0.030 0.000 0.306 73 V C 1.598 177.735 176.094 0.073 0.000 1.054 73 V CA 1.296 63.631 62.300 0.060 0.000 1.161 73 V CB 1.234 33.143 31.823 0.143 0.000 0.916 73 V HN 0.285 nan 8.190 nan 0.000 0.490 74 K N 2.142 122.592 120.400 0.084 0.000 2.354 74 K HA 0.497 4.799 4.320 -0.030 0.000 0.194 74 K C 0.359 177.014 176.600 0.092 0.000 1.038 74 K CA 0.582 56.918 56.287 0.081 0.000 1.052 74 K CB 1.176 33.726 32.500 0.083 0.000 0.861 74 K HN 0.911 nan 8.250 nan 0.000 0.535 75 A N 0.396 123.258 122.820 0.070 0.000 2.401 75 A HA 0.764 5.066 4.320 -0.030 0.000 0.310 75 A C -1.722 176.053 177.584 0.318 0.000 1.075 75 A CA -0.625 51.492 52.037 0.133 0.000 0.746 75 A CB 1.114 20.038 19.000 -0.125 0.000 1.277 75 A HN 0.307 nan 8.150 nan 0.000 0.425 76 Y N 1.696 122.176 120.300 0.300 0.000 2.326 76 Y HA 0.539 5.071 4.550 -0.031 0.000 0.329 76 Y C -0.039 176.127 175.900 0.443 0.000 0.973 76 Y CA -0.946 57.361 58.100 0.345 0.000 1.162 76 Y CB 1.236 39.850 38.460 0.256 0.000 1.147 76 Y HN 0.754 nan 8.280 nan 0.000 0.456 77 R N 7.466 128.062 120.500 0.160 0.000 2.216 77 R HA 0.471 4.793 4.340 -0.030 0.000 0.332 77 R C -1.631 174.438 176.300 -0.386 0.000 1.056 77 R CA -0.214 55.780 56.100 -0.177 0.000 0.901 77 R CB 0.042 30.098 30.300 -0.407 0.000 1.039 77 R HN 0.573 nan 8.270 nan 0.000 0.456 78 F N 1.059 120.671 119.950 -0.564 0.000 2.613 78 F HA 0.604 5.112 4.527 -0.031 0.000 0.314 78 F C -0.876 174.799 175.800 -0.208 0.000 1.075 78 F CA -1.161 56.542 58.000 -0.494 0.000 0.945 78 F CB 1.390 39.980 39.000 -0.683 0.000 1.310 78 F HN 0.376 nan 8.300 nan 0.000 0.467 79 S N 1.728 117.440 115.700 0.020 0.000 2.638 79 S HA 0.771 5.222 4.470 -0.030 0.000 0.298 79 S C -0.829 173.833 174.600 0.103 0.000 1.111 79 S CA -0.705 57.496 58.200 0.001 0.000 1.027 79 S CB 1.345 64.604 63.200 0.097 0.000 1.064 79 S HN 0.712 nan 8.310 nan 0.000 0.525 80 I N 2.193 122.751 120.570 -0.020 0.000 2.359 80 I HA 0.266 4.418 4.170 -0.030 0.000 0.294 80 I C 0.496 176.753 176.117 0.233 0.000 0.987 80 I CA -0.432 60.764 61.300 -0.174 0.000 1.225 80 I CB 1.862 39.664 38.000 -0.331 0.000 1.366 80 I HN 0.763 nan 8.210 nan 0.000 0.466 81 S N 6.699 122.628 115.700 0.382 0.000 2.429 81 S HA -0.034 4.417 4.470 -0.030 0.000 0.292 81 S C 0.956 175.838 174.600 0.471 0.000 1.183 81 S CA -0.312 58.169 58.200 0.470 0.000 1.088 81 S CB 0.039 63.534 63.200 0.492 0.000 1.018 81 S HN 0.689 nan 8.310 nan 0.000 0.511 82 W N 7.484 128.888 121.300 0.174 0.000 2.290 82 W HA -0.103 4.539 4.660 -0.030 0.000 0.323 82 W C -1.319 175.159 176.519 -0.068 0.000 1.260 82 W CA 1.648 58.854 57.345 -0.231 0.000 1.266 82 W CB -1.754 27.445 29.460 -0.436 0.000 1.149 82 W HN 0.618 nan 8.180 nan 0.000 0.482 83 P HA -0.079 nan 4.420 nan 0.000 0.237 83 P C 1.419 178.826 177.300 0.178 0.000 1.178 83 P CA 1.294 64.478 63.100 0.139 0.000 0.766 83 P CB -0.291 31.446 31.700 0.062 0.000 0.876 84 R N -0.536 120.124 120.500 0.268 0.000 2.115 84 R HA 0.017 4.339 4.340 -0.030 0.000 0.226 84 R C 2.019 178.505 176.300 0.309 0.000 1.100 84 R CA 0.916 57.184 56.100 0.280 0.000 0.980 84 R CB -0.272 30.269 30.300 0.402 0.000 0.875 84 R HN 0.202 nan 8.270 nan 0.000 0.445 85 I N 0.175 120.962 120.570 0.362 0.000 2.429 85 I HA -0.011 4.141 4.170 -0.030 0.000 0.247 85 I C 0.810 177.082 176.117 0.258 0.000 1.099 85 I CA 0.990 62.498 61.300 0.346 0.000 1.422 85 I CB -0.233 38.028 38.000 0.434 0.000 1.112 85 I HN 0.023 nan 8.210 nan 0.000 0.430 86 L N 1.524 122.907 121.223 0.267 0.000 2.454 86 L HA 0.277 4.599 4.340 -0.030 0.000 0.258 86 L C -1.874 175.061 176.870 0.109 0.000 1.025 86 L CA -1.119 53.839 54.840 0.197 0.000 0.901 86 L CB 1.953 44.179 42.059 0.279 0.000 1.210 86 L HN -0.151 nan 8.230 nan 0.000 0.457 87 P HA -0.114 nan 4.420 nan 0.000 0.220 87 P C 0.639 177.912 177.300 -0.045 0.000 1.148 87 P CA 1.119 64.230 63.100 0.018 0.000 0.803 87 P CB 0.342 32.054 31.700 0.021 0.000 0.782 88 E N -1.732 118.432 120.200 -0.059 0.000 2.463 88 E HA 0.212 4.544 4.350 -0.030 0.000 0.193 88 E C 1.407 177.871 176.600 -0.227 0.000 1.041 88 E CA 0.340 56.664 56.400 -0.127 0.000 0.879 88 E CB -0.281 29.360 29.700 -0.099 0.000 0.997 88 E HN 0.122 nan 8.360 nan 0.000 0.478 89 G N 1.495 110.162 108.800 -0.221 0.000 2.498 89 G HA2 -0.350 3.592 3.960 -0.030 0.000 0.229 89 G HA3 -0.350 3.592 3.960 -0.030 0.000 0.229 89 G C 0.717 175.626 174.900 0.015 0.000 1.156 89 G CA 0.801 45.697 45.100 -0.340 0.000 0.680 89 G HN 0.438 nan 8.290 nan 0.000 0.512 90 T N -2.845 111.667 114.554 -0.070 0.000 2.887 90 T HA 0.857 5.189 4.350 -0.030 0.000 0.292 90 T C 1.135 175.845 174.700 0.015 0.000 1.087 90 T CA 0.829 62.949 62.100 0.034 0.000 1.009 90 T CB 1.978 70.837 68.868 -0.017 0.000 1.203 90 T HN 2.355 nan 8.240 nan 0.000 0.518 91 G N 1.030 109.855 108.800 0.043 0.000 2.848 91 G HA2 -0.115 3.826 3.960 -0.030 0.000 0.246 91 G HA3 -0.115 3.826 3.960 -0.030 0.000 0.246 91 G C 0.050 174.972 174.900 0.037 0.000 1.374 91 G CA 0.004 45.120 45.100 0.026 0.000 0.982 91 G HN 1.233 nan 8.290 nan 0.000 0.563 92 R N 0.345 120.862 120.500 0.029 0.000 2.449 92 R HA 0.503 4.825 4.340 -0.030 0.000 0.296 92 R C 0.529 176.863 176.300 0.057 0.000 1.047 92 R CA 0.500 56.621 56.100 0.035 0.000 1.018 92 R CB 0.116 30.432 30.300 0.026 0.000 0.962 92 R HN 1.199 nan 8.270 nan 0.000 0.428 93 V N 4.927 124.877 119.914 0.059 0.000 2.583 93 V HA 0.207 4.308 4.120 -0.030 0.000 0.287 93 V C 0.597 176.743 176.094 0.087 0.000 1.051 93 V CA -0.570 61.778 62.300 0.080 0.000 1.010 93 V CB 1.272 33.131 31.823 0.060 0.000 0.988 93 V HN 0.908 nan 8.190 nan 0.000 0.478 94 N N 3.370 122.141 118.700 0.118 0.000 2.437 94 N HA 0.122 4.844 4.740 -0.030 0.000 0.243 94 N C 0.754 176.348 175.510 0.140 0.000 1.041 94 N CA -0.181 52.941 53.050 0.120 0.000 0.940 94 N CB 1.426 39.993 38.487 0.134 0.000 1.133 94 N HN 0.659 nan 8.380 nan 0.000 0.506 95 Q N 3.815 123.682 119.800 0.111 0.000 2.135 95 Q HA -0.109 4.213 4.340 -0.030 0.000 0.204 95 Q C 0.858 176.945 176.000 0.146 0.000 0.981 95 Q CA 1.867 57.740 55.803 0.117 0.000 0.856 95 Q CB 0.128 28.917 28.738 0.085 0.000 0.902 95 Q HN 0.631 nan 8.270 nan 0.000 0.425 96 K N -1.127 119.355 120.400 0.138 0.000 2.283 96 K HA -0.020 4.282 4.320 -0.030 0.000 0.202 96 K C 1.909 178.636 176.600 0.212 0.000 1.048 96 K CA 0.878 57.255 56.287 0.150 0.000 0.948 96 K CB -0.199 32.377 32.500 0.125 0.000 0.742 96 K HN 0.378 nan 8.250 nan 0.000 0.458 97 G N 1.512 110.463 108.800 0.251 0.000 2.394 97 G HA2 -0.178 3.764 3.960 -0.030 0.000 0.215 97 G HA3 -0.178 3.764 3.960 -0.030 0.000 0.215 97 G C 1.488 176.687 174.900 0.498 0.000 1.165 97 G CA 0.247 45.570 45.100 0.372 0.000 0.784 97 G HN 0.063 nan 8.290 nan 0.000 0.535 98 L N 0.585 122.059 121.223 0.419 0.000 2.042 98 L HA -0.096 4.226 4.340 -0.030 0.000 0.210 98 L C 2.569 179.685 176.870 0.409 0.000 1.076 98 L CA 1.296 56.436 54.840 0.500 0.000 0.749 98 L CB -0.416 41.816 42.059 0.288 0.000 0.893 98 L HN 0.109 nan 8.230 nan 0.000 0.432 99 D N -0.230 120.316 120.400 0.244 0.000 2.104 99 D HA -0.237 4.384 4.640 -0.030 0.000 0.194 99 D C 1.887 178.192 176.300 0.009 0.000 0.994 99 D CA 1.260 55.333 54.000 0.122 0.000 0.830 99 D CB -0.317 40.539 40.800 0.093 0.000 0.959 99 D HN 0.201 nan 8.370 nan 0.000 0.452 100 F N 0.546 120.402 119.950 -0.157 0.000 2.095 100 F HA -0.273 4.236 4.527 -0.030 0.000 0.298 100 F C 2.024 177.480 175.800 -0.573 0.000 1.104 100 F CA 1.437 59.159 58.000 -0.463 0.000 1.232 100 F CB -0.504 38.199 39.000 -0.495 0.000 0.987 100 F HN -0.045 nan 8.300 nan 0.000 0.475 101 Y N 0.061 120.225 120.300 -0.227 0.000 2.337 101 Y HA -0.091 4.441 4.550 -0.031 0.000 0.293 101 Y C 2.437 178.031 175.900 -0.509 0.000 1.123 101 Y CA 1.164 58.993 58.100 -0.453 0.000 1.201 101 Y CB -1.050 37.240 38.460 -0.283 0.000 1.011 101 Y HN 0.064 nan 8.280 nan 0.000 0.545 102 N N 0.367 118.977 118.700 -0.151 0.000 2.166 102 N HA -0.142 4.580 4.740 -0.030 0.000 0.186 102 N C 1.805 177.208 175.510 -0.179 0.000 1.019 102 N CA 1.142 54.149 53.050 -0.072 0.000 0.856 102 N CB -0.224 38.349 38.487 0.143 0.000 0.993 102 N HN 0.375 nan 8.380 nan 0.000 0.426 103 R N 0.341 120.642 120.500 -0.332 0.000 2.096 103 R HA 0.011 4.333 4.340 -0.030 0.000 0.235 103 R C 2.237 178.227 176.300 -0.517 0.000 1.127 103 R CA 0.794 56.635 56.100 -0.432 0.000 0.968 103 R CB -0.286 29.599 30.300 -0.692 0.000 0.861 103 R HN 0.246 nan 8.270 nan 0.000 0.440 104 I N 0.581 120.718 120.570 -0.721 0.000 2.252 104 I HA -0.264 3.887 4.170 -0.030 0.000 0.245 104 I C 2.239 178.200 176.117 -0.260 0.000 1.102 104 I CA 1.278 62.250 61.300 -0.546 0.000 1.385 104 I CB -0.102 37.450 38.000 -0.746 0.000 1.064 104 I HN 0.105 nan 8.210 nan 0.000 0.414 105 I N 0.488 120.928 120.570 -0.216 0.000 2.179 105 I HA -0.313 3.839 4.170 -0.030 0.000 0.242 105 I C 2.064 178.172 176.117 -0.016 0.000 1.088 105 I CA 1.383 62.645 61.300 -0.063 0.000 1.357 105 I CB -0.454 37.506 38.000 -0.066 0.000 1.051 105 I HN 0.243 nan 8.210 nan 0.000 0.409 106 D N 0.375 120.756 120.400 -0.032 0.000 2.097 106 D HA -0.150 4.472 4.640 -0.030 0.000 0.195 106 D C 2.203 178.520 176.300 0.028 0.000 0.989 106 D CA 1.732 55.739 54.000 0.011 0.000 0.827 106 D CB -0.540 40.267 40.800 0.012 0.000 0.966 106 D HN 0.282 nan 8.370 nan 0.000 0.456 107 T N 1.634 116.208 114.554 0.032 0.000 2.652 107 T HA -0.121 4.211 4.350 -0.030 0.000 0.267 107 T C 2.303 177.035 174.700 0.053 0.000 1.039 107 T CA 0.695 62.837 62.100 0.069 0.000 1.153 107 T CB -0.463 68.498 68.868 0.155 0.000 0.863 107 T HN 0.106 nan 8.240 nan 0.000 0.428 108 L N 0.036 121.289 121.223 0.050 0.000 2.013 108 L HA -0.143 4.179 4.340 -0.030 0.000 0.212 108 L C 2.484 179.399 176.870 0.076 0.000 1.073 108 L CA 1.070 55.955 54.840 0.076 0.000 0.753 108 L CB -0.599 41.536 42.059 0.127 0.000 0.890 108 L HN 0.193 nan 8.230 nan 0.000 0.432 109 L N -0.105 121.159 121.223 0.069 0.000 2.046 109 L HA -0.213 4.109 4.340 -0.030 0.000 0.208 109 L C 2.631 179.534 176.870 0.055 0.000 1.077 109 L CA 1.956 56.836 54.840 0.066 0.000 0.747 109 L CB -0.640 41.456 42.059 0.062 0.000 0.896 109 L HN 0.420 nan 8.230 nan 0.000 0.432 110 E N -0.959 119.269 120.200 0.047 0.000 2.285 110 E HA -0.174 4.158 4.350 -0.030 0.000 0.194 110 E C 1.560 178.181 176.600 0.035 0.000 0.997 110 E CA 0.850 57.273 56.400 0.039 0.000 0.845 110 E CB -0.214 29.507 29.700 0.036 0.000 0.782 110 E HN 0.368 nan 8.360 nan 0.000 0.491 111 K N 0.308 120.730 120.400 0.037 0.000 2.444 111 K HA 0.136 4.438 4.320 -0.030 0.000 0.193 111 K C 0.799 177.422 176.600 0.039 0.000 1.024 111 K CA 0.378 56.684 56.287 0.030 0.000 1.077 111 K CB 0.485 32.998 32.500 0.021 0.000 0.833 111 K HN 0.317 nan 8.250 nan 0.000 0.517 112 G N 2.255 111.085 108.800 0.050 0.000 2.198 112 G HA2 -0.268 3.674 3.960 -0.030 0.000 0.260 112 G HA3 -0.268 3.674 3.960 -0.030 0.000 0.260 112 G C -0.002 174.942 174.900 0.074 0.000 1.025 112 G CA 0.002 45.136 45.100 0.058 0.000 0.769 112 G HN 0.274 nan 8.290 nan 0.000 0.507 113 I N 1.113 121.736 120.570 0.088 0.000 2.353 113 I HA 0.304 4.456 4.170 -0.030 0.000 0.293 113 I C 0.692 176.905 176.117 0.161 0.000 0.992 113 I CA -0.541 60.833 61.300 0.122 0.000 1.268 113 I CB 1.565 39.641 38.000 0.127 0.000 1.387 113 I HN -0.017 nan 8.210 nan 0.000 0.478 114 T N 8.080 122.745 114.554 0.186 0.000 2.737 114 T HA 0.215 4.547 4.350 -0.030 0.000 0.296 114 T C -2.325 172.564 174.700 0.315 0.000 0.922 114 T CA -0.997 61.236 62.100 0.220 0.000 1.079 114 T CB 0.370 69.384 68.868 0.243 0.000 0.892 114 T HN 0.373 nan 8.240 nan 0.000 0.514 115 P HA 0.312 nan 4.420 nan 0.000 0.282 115 P C -1.029 176.315 177.300 0.073 0.000 1.262 115 P CA -0.491 62.754 63.100 0.241 0.000 0.773 115 P CB 0.358 32.169 31.700 0.185 0.000 0.879 116 F N 2.900 122.735 119.950 -0.192 0.000 2.375 116 F HA 0.238 4.748 4.527 -0.029 0.000 0.361 116 F C 0.244 175.660 175.800 -0.639 0.000 1.117 116 F CA -0.738 57.029 58.000 -0.387 0.000 1.037 116 F CB 1.496 40.279 39.000 -0.360 0.000 1.192 116 F HN 0.019 nan 8.300 nan 0.000 0.452 117 V N 3.485 122.965 119.914 -0.723 0.000 2.370 117 V HA 0.295 4.397 4.120 -0.030 0.000 0.279 117 V C 0.018 175.872 176.094 -0.400 0.000 1.029 117 V CA -0.644 61.132 62.300 -0.874 0.000 0.870 117 V CB 1.540 32.660 31.823 -1.172 0.000 0.984 117 V HN 0.683 nan 8.190 nan 0.000 0.451 118 T N 6.811 121.191 114.554 -0.291 0.000 2.729 118 T HA 0.370 4.702 4.350 -0.030 0.000 0.296 118 T C 1.440 176.176 174.700 0.059 0.000 0.928 118 T CA -0.117 61.961 62.100 -0.036 0.000 1.045 118 T CB 0.745 69.642 68.868 0.048 0.000 0.902 118 T HN 0.418 nan 8.240 nan 0.000 0.500 119 I N 1.654 122.333 120.570 0.181 0.000 2.202 119 I HA -0.072 4.080 4.170 -0.030 0.000 0.242 119 I C 0.477 176.894 176.117 0.499 0.000 1.091 119 I CA 1.242 62.668 61.300 0.209 0.000 1.368 119 I CB 0.068 38.106 38.000 0.063 0.000 1.058 119 I HN 0.556 nan 8.210 nan 0.000 0.410 120 Y N 0.194 120.758 120.300 0.441 0.000 2.363 120 Y HA 0.330 4.862 4.550 -0.030 0.000 0.325 120 Y C -0.280 175.867 175.900 0.412 0.000 0.984 120 Y CA -0.877 57.564 58.100 0.569 0.000 1.248 120 Y CB 0.521 39.418 38.460 0.727 0.000 1.116 120 Y HN 0.031 nan 8.280 nan 0.000 0.470 121 H N 6.010 124.965 119.070 -0.192 0.000 2.534 121 H HA 0.211 4.748 4.556 -0.031 0.000 0.250 121 H C -0.820 174.301 175.328 -0.345 0.000 1.256 121 H CA -0.070 55.785 56.048 -0.321 0.000 1.000 121 H CB 0.029 29.661 29.762 -0.216 0.000 1.801 121 H HN 0.848 nan 8.280 nan 0.000 0.569 122 W N -0.255 120.517 121.300 -0.880 0.000 0.993 122 W HA -0.206 4.436 4.660 -0.029 0.000 0.236 122 W C -0.372 176.180 176.519 0.054 0.000 0.980 122 W CA 0.578 57.674 57.345 -0.414 0.000 0.372 122 W CB -1.962 27.303 29.460 -0.326 0.000 1.986 122 W HN 0.551 nan 8.180 nan 0.000 1.080 123 D N 1.423 121.980 120.400 0.261 0.000 2.767 123 D HA 0.400 5.022 4.640 -0.030 0.000 0.241 123 D C 0.319 176.890 176.300 0.452 0.000 1.187 123 D CA -0.316 53.940 54.000 0.428 0.000 0.999 123 D CB -0.345 40.698 40.800 0.404 0.000 1.042 123 D HN 0.083 nan 8.370 nan 0.000 0.510 124 L N 1.201 122.753 121.223 0.548 0.000 2.485 124 L HA 0.215 4.537 4.340 -0.030 0.000 0.275 124 L C -2.329 174.548 176.870 0.011 0.000 1.207 124 L CA -1.198 53.850 54.840 0.346 0.000 0.855 124 L CB 0.214 42.423 42.059 0.251 0.000 1.114 124 L HN 0.005 nan 8.230 nan 0.000 0.485 125 P HA -0.063 nan 4.420 nan 0.000 0.264 125 P C 0.138 177.321 177.300 -0.194 0.000 1.193 125 P CA 0.257 63.173 63.100 -0.308 0.000 0.763 125 P CB 0.225 31.544 31.700 -0.635 0.000 0.810 126 F N 5.045 124.891 119.950 -0.175 0.000 2.126 126 F HA -0.266 4.242 4.527 -0.030 0.000 0.299 126 F C 2.137 177.821 175.800 -0.193 0.000 1.096 126 F CA 2.092 60.009 58.000 -0.138 0.000 1.255 126 F CB -0.803 38.154 39.000 -0.073 0.000 0.997 126 F HN 0.370 nan 8.300 nan 0.000 0.479 127 A N 0.339 123.018 122.820 -0.234 0.000 1.958 127 A HA -0.206 4.096 4.320 -0.030 0.000 0.221 127 A C 2.293 179.572 177.584 -0.508 0.000 1.178 127 A CA 2.105 53.934 52.037 -0.347 0.000 0.642 127 A CB -1.148 17.691 19.000 -0.269 0.000 0.816 127 A HN 0.516 nan 8.150 nan 0.000 0.453 128 L N -1.691 119.178 121.223 -0.589 0.000 2.270 128 L HA -0.094 4.228 4.340 -0.030 0.000 0.210 128 L C 2.686 179.274 176.870 -0.471 0.000 1.104 128 L CA 1.095 55.496 54.840 -0.732 0.000 0.804 128 L CB -0.376 41.158 42.059 -0.876 0.000 0.937 128 L HN 0.397 nan 8.230 nan 0.000 0.450 129 Q N 0.999 120.542 119.800 -0.429 0.000 2.124 129 Q HA -0.150 4.172 4.340 -0.030 0.000 0.202 129 Q C 2.142 177.928 176.000 -0.357 0.000 0.977 129 Q CA 1.635 57.242 55.803 -0.327 0.000 0.850 129 Q CB -0.335 28.214 28.738 -0.315 0.000 0.901 129 Q HN 0.455 nan 8.270 nan 0.000 0.429 130 L N -0.146 120.761 121.223 -0.527 0.000 2.187 130 L HA -0.164 4.157 4.340 -0.030 0.000 0.213 130 L C 1.563 178.296 176.870 -0.228 0.000 1.100 130 L CA 1.309 55.907 54.840 -0.404 0.000 0.765 130 L CB -0.227 41.567 42.059 -0.441 0.000 0.904 130 L HN 0.122 nan 8.230 nan 0.000 0.437 131 K N -0.440 119.829 120.400 -0.218 0.000 2.446 131 K HA 0.214 4.515 4.320 -0.030 0.000 0.203 131 K C 1.093 177.742 176.600 0.082 0.000 1.027 131 K CA 0.498 56.747 56.287 -0.063 0.000 1.166 131 K CB 0.617 33.051 32.500 -0.110 0.000 0.869 131 K HN 0.328 nan 8.250 nan 0.000 0.504 132 G N 0.375 109.178 108.800 0.005 0.000 2.213 132 G HA2 -0.273 3.669 3.960 -0.030 0.000 0.226 132 G HA3 -0.273 3.669 3.960 -0.030 0.000 0.226 132 G C 0.709 175.639 174.900 0.051 0.000 0.992 132 G CA -0.082 45.041 45.100 0.039 0.000 0.632 132 G HN 0.591 nan 8.290 nan 0.000 0.511 133 G N -0.223 108.610 108.800 0.055 0.000 2.651 133 G HA2 -0.362 3.579 3.960 -0.030 0.000 0.315 133 G HA3 -0.362 3.579 3.960 -0.030 0.000 0.315 133 G C 0.926 175.746 174.900 -0.134 0.000 1.258 133 G CA 1.219 46.277 45.100 -0.071 0.000 1.002 133 G HN 1.111 nan 8.290 nan 0.000 0.551 134 W N 1.440 122.754 121.300 0.024 0.000 2.611 134 W HA 0.364 5.006 4.660 -0.030 0.000 0.251 134 W C 2.850 179.270 176.519 -0.166 0.000 1.265 134 W CA 0.996 58.273 57.345 -0.114 0.000 1.295 134 W CB -0.184 29.154 29.460 -0.204 0.000 1.129 134 W HN 0.712 nan 8.180 nan 0.000 0.630 135 A N -0.045 122.799 122.820 0.041 0.000 2.067 135 A HA -0.084 4.218 4.320 -0.030 0.000 0.217 135 A C 1.094 178.675 177.584 -0.006 0.000 1.156 135 A CA 0.627 52.665 52.037 0.001 0.000 0.683 135 A CB -0.427 18.584 19.000 0.018 0.000 0.808 135 A HN 0.102 nan 8.150 nan 0.000 0.455 136 N N 0.131 118.802 118.700 -0.047 0.000 2.419 136 N HA 0.178 4.899 4.740 -0.030 0.000 0.264 136 N C 0.748 176.122 175.510 -0.228 0.000 1.031 136 N CA -0.289 52.690 53.050 -0.118 0.000 0.951 136 N CB 0.690 39.116 38.487 -0.103 0.000 1.101 136 N HN 0.254 nan 8.380 nan 0.000 0.488 137 R N 1.979 122.388 120.500 -0.152 0.000 2.170 137 R HA -0.154 4.167 4.340 -0.030 0.000 0.242 137 R C 1.164 177.278 176.300 -0.310 0.000 1.145 137 R CA 1.164 57.175 56.100 -0.147 0.000 0.984 137 R CB 0.094 30.357 30.300 -0.060 0.000 0.869 137 R HN 0.705 nan 8.270 nan 0.000 0.455 138 E N 0.888 120.790 120.200 -0.497 0.000 2.333 138 E HA -0.181 4.151 4.350 -0.030 0.000 0.198 138 E C 1.778 177.520 176.600 -1.429 0.000 1.007 138 E CA 0.484 56.403 56.400 -0.802 0.000 0.845 138 E CB -0.064 29.209 29.700 -0.711 0.000 0.766 138 E HN 0.325 nan 8.360 nan 0.000 0.507 139 I N 0.196 119.950 120.570 -1.360 0.000 2.423 139 I HA -0.270 3.881 4.170 -0.030 0.000 0.254 139 I C 2.096 178.039 176.117 -0.291 0.000 1.151 139 I CA 1.065 61.810 61.300 -0.925 0.000 1.421 139 I CB -0.051 37.593 38.000 -0.594 0.000 1.079 139 I HN 0.154 nan 8.210 nan 0.000 0.431 140 A N -0.095 122.593 122.820 -0.221 0.000 1.940 140 A HA -0.322 3.980 4.320 -0.030 0.000 0.219 140 A C 1.993 179.592 177.584 0.025 0.000 1.176 140 A CA 2.375 54.406 52.037 -0.010 0.000 0.631 140 A CB -0.816 18.168 19.000 -0.026 0.000 0.814 140 A HN 0.570 nan 8.150 nan 0.000 0.446 141 D N -1.789 118.547 120.400 -0.106 0.000 2.137 141 D HA -0.130 4.492 4.640 -0.030 0.000 0.202 141 D C 1.741 178.157 176.300 0.193 0.000 0.970 141 D CA 1.101 55.106 54.000 0.008 0.000 0.837 141 D CB -0.137 40.649 40.800 -0.023 0.000 0.981 141 D HN 0.567 nan 8.370 nan 0.000 0.475 142 W N 0.093 121.487 121.300 0.158 0.000 2.338 142 W HA -0.094 4.548 4.660 -0.031 0.000 0.304 142 W C 2.075 178.817 176.519 0.373 0.000 1.212 142 W CA 0.162 57.663 57.345 0.260 0.000 1.264 142 W CB -1.629 27.983 29.460 0.253 0.000 1.142 142 W HN 0.060 nan 8.180 nan 0.000 0.512 143 F N 1.040 121.218 119.950 0.379 0.000 2.206 143 F HA 0.024 4.532 4.527 -0.031 0.000 0.298 143 F C 2.363 178.156 175.800 -0.013 0.000 1.090 143 F CA 1.744 59.825 58.000 0.135 0.000 1.323 143 F CB -0.709 38.393 39.000 0.169 0.000 1.028 143 F HN -0.159 nan 8.300 nan 0.000 0.492 144 A N -0.163 122.699 122.820 0.070 0.000 1.902 144 A HA -0.249 4.053 4.320 -0.030 0.000 0.217 144 A C 2.261 179.759 177.584 -0.143 0.000 1.181 144 A CA 1.880 53.879 52.037 -0.064 0.000 0.623 144 A CB -0.971 18.042 19.000 0.022 0.000 0.818 144 A HN 0.535 nan 8.150 nan 0.000 0.443 145 E N -1.624 118.565 120.200 -0.018 0.000 2.072 145 E HA -0.228 4.103 4.350 -0.030 0.000 0.191 145 E C 1.896 178.439 176.600 -0.095 0.000 0.985 145 E CA 1.385 57.778 56.400 -0.012 0.000 0.801 145 E CB -0.355 29.413 29.700 0.113 0.000 0.750 145 E HN 0.678 nan 8.360 nan 0.000 0.452 146 Y N 1.813 121.933 120.300 -0.300 0.000 2.145 146 Y HA -0.229 4.302 4.550 -0.030 0.000 0.286 146 Y C 2.552 178.029 175.900 -0.705 0.000 1.145 146 Y CA 2.085 59.864 58.100 -0.535 0.000 1.148 146 Y CB -0.907 36.908 38.460 -1.074 0.000 0.981 146 Y HN 0.164 nan 8.280 nan 0.000 0.507 147 S N 0.455 115.477 115.700 -1.131 0.000 2.382 147 S HA -0.257 4.195 4.470 -0.030 0.000 0.228 147 S C 2.282 176.038 174.600 -1.407 0.000 1.027 147 S CA 1.250 58.537 58.200 -1.522 0.000 0.991 147 S CB -0.778 61.597 63.200 -1.374 0.000 0.823 147 S HN 0.597 nan 8.310 nan 0.000 0.469 148 R N 0.780 120.850 120.500 -0.717 0.000 2.091 148 R HA -0.075 4.247 4.340 -0.030 0.000 0.238 148 R C 2.121 178.201 176.300 -0.367 0.000 1.136 148 R CA 1.804 57.676 56.100 -0.379 0.000 0.959 148 R CB -0.693 29.499 30.300 -0.181 0.000 0.856 148 R HN 0.412 nan 8.270 nan 0.000 0.437 149 V N 1.417 121.108 119.914 -0.371 0.000 2.295 149 V HA -0.265 3.837 4.120 -0.030 0.000 0.246 149 V C 2.410 178.257 176.094 -0.411 0.000 1.049 149 V CA 1.757 63.883 62.300 -0.289 0.000 1.024 149 V CB -0.401 31.326 31.823 -0.160 0.000 0.648 149 V HN 0.355 nan 8.190 nan 0.000 0.447 150 L N -1.291 119.596 121.223 -0.561 0.000 2.017 150 L HA -0.160 4.162 4.340 -0.030 0.000 0.208 150 L C 2.540 179.243 176.870 -0.278 0.000 1.073 150 L CA 1.635 56.202 54.840 -0.455 0.000 0.745 150 L CB -0.728 41.051 42.059 -0.466 0.000 0.894 150 L HN 0.263 nan 8.230 nan 0.000 0.432 151 F N 0.634 120.319 119.950 -0.442 0.000 2.102 151 F HA -0.172 4.336 4.527 -0.031 0.000 0.298 151 F C 2.593 178.256 175.800 -0.229 0.000 1.105 151 F CA 0.958 58.705 58.000 -0.421 0.000 1.239 151 F CB -0.967 37.743 39.000 -0.482 0.000 0.991 151 F HN 0.136 nan 8.300 nan 0.000 0.474 152 E N -0.278 119.882 120.200 -0.066 0.000 2.150 152 E HA -0.147 4.185 4.350 -0.030 0.000 0.193 152 E C 1.859 178.401 176.600 -0.096 0.000 0.985 152 E CA 0.923 57.277 56.400 -0.076 0.000 0.814 152 E CB -0.202 29.442 29.700 -0.094 0.000 0.752 152 E HN 0.431 nan 8.360 nan 0.000 0.466 153 N N -0.421 118.138 118.700 -0.234 0.000 2.368 153 N HA -0.011 4.710 4.740 -0.030 0.000 0.176 153 N C 0.812 176.237 175.510 -0.141 0.000 1.021 153 N CA 0.809 53.659 53.050 -0.333 0.000 0.888 153 N CB 0.302 38.355 38.487 -0.724 0.000 0.995 153 N HN 0.115 nan 8.380 nan 0.000 0.437 154 F N -0.666 119.413 119.950 0.216 0.000 2.728 154 F HA 0.389 4.898 4.527 -0.030 0.000 0.314 154 F C 2.133 178.164 175.800 0.385 0.000 1.094 154 F CA -0.640 57.537 58.000 0.295 0.000 1.217 154 F CB -0.533 38.687 39.000 0.367 0.000 1.056 154 F HN -0.128 nan 8.300 nan 0.000 0.577 155 G N 0.718 109.807 108.800 0.481 0.000 2.484 155 G HA2 -0.205 3.737 3.960 -0.030 0.000 0.218 155 G HA3 -0.205 3.737 3.960 -0.030 0.000 0.218 155 G C 1.415 176.464 174.900 0.249 0.000 1.130 155 G CA 1.054 46.405 45.100 0.418 0.000 0.784 155 G HN 0.401 nan 8.290 nan 0.000 0.543 156 D N 0.628 121.140 120.400 0.186 0.000 2.218 156 D HA -0.088 4.534 4.640 -0.030 0.000 0.204 156 D C 2.171 178.552 176.300 0.135 0.000 0.976 156 D CA 0.709 54.783 54.000 0.123 0.000 0.853 156 D CB -0.206 40.654 40.800 0.100 0.000 0.939 156 D HN 0.365 nan 8.370 nan 0.000 0.481 157 R N -0.374 120.235 120.500 0.181 0.000 2.310 157 R HA 0.252 4.574 4.340 -0.030 0.000 0.199 157 R C 0.182 176.557 176.300 0.125 0.000 0.891 157 R CA -0.063 56.121 56.100 0.140 0.000 1.060 157 R CB 1.154 31.533 30.300 0.132 0.000 1.188 157 R HN -0.044 nan 8.270 nan 0.000 0.607 158 V N 2.651 122.670 119.914 0.176 0.000 2.406 158 V HA 0.165 4.267 4.120 -0.030 0.000 0.272 158 V C 0.511 176.717 176.094 0.188 0.000 1.043 158 V CA -0.006 62.301 62.300 0.012 0.000 0.915 158 V CB 1.570 33.204 31.823 -0.316 0.000 0.988 158 V HN 0.134 nan 8.190 nan 0.000 0.466 159 K N 2.619 123.035 120.400 0.026 0.000 2.402 159 K HA 0.314 4.615 4.320 -0.030 0.000 0.204 159 K C -0.080 176.574 176.600 0.090 0.000 1.056 159 K CA 0.016 56.408 56.287 0.175 0.000 1.069 159 K CB 0.552 33.109 32.500 0.096 0.000 0.888 159 K HN 0.535 nan 8.250 nan 0.000 0.546 160 N N 0.164 118.663 118.700 -0.335 0.000 2.448 160 N HA 0.236 4.958 4.740 -0.030 0.000 0.279 160 N C -1.329 173.754 175.510 -0.712 0.000 1.025 160 N CA -0.307 52.364 53.050 -0.632 0.000 0.898 160 N CB 1.260 38.839 38.487 -1.514 0.000 1.303 160 N HN -0.088 nan 8.380 nan 0.000 0.495 161 W N 1.960 123.079 121.300 -0.301 0.000 2.936 161 W HA 0.607 5.249 4.660 -0.029 0.000 0.338 161 W C -0.360 176.069 176.519 -0.150 0.000 1.121 161 W CA -0.518 56.695 57.345 -0.221 0.000 1.209 161 W CB 1.535 30.832 29.460 -0.272 0.000 1.420 161 W HN 0.191 nan 8.180 nan 0.000 0.516 162 I N 2.055 122.705 120.570 0.133 0.000 2.466 162 I HA 0.198 4.350 4.170 -0.030 0.000 0.289 162 I C 1.157 177.335 176.117 0.101 0.000 1.026 162 I CA -0.466 60.856 61.300 0.036 0.000 1.078 162 I CB 2.376 40.390 38.000 0.024 0.000 1.249 162 I HN 0.638 nan 8.210 nan 0.000 0.429 163 T N 4.291 118.896 114.554 0.085 0.000 2.698 163 T HA 0.159 4.490 4.350 -0.030 0.000 0.260 163 T C 0.545 175.431 174.700 0.310 0.000 1.044 163 T CA 0.779 63.044 62.100 0.274 0.000 1.149 163 T CB -0.017 69.076 68.868 0.374 0.000 0.864 163 T HN 0.338 nan 8.240 nan 0.000 0.419 164 L N 1.489 122.764 121.223 0.086 0.000 2.408 164 L HA 0.530 4.852 4.340 -0.030 0.000 0.268 164 L C -0.893 175.909 176.870 -0.114 0.000 0.986 164 L CA -1.060 53.799 54.840 0.031 0.000 0.820 164 L CB 1.942 43.903 42.059 -0.162 0.000 1.303 164 L HN 0.115 nan 8.230 nan 0.000 0.411 165 N N 2.387 121.051 118.700 -0.060 0.000 2.414 165 N HA 0.141 4.863 4.740 -0.030 0.000 0.256 165 N C -0.617 174.870 175.510 -0.039 0.000 1.029 165 N CA -0.036 52.884 53.050 -0.217 0.000 0.948 165 N CB 0.424 38.497 38.487 -0.689 0.000 1.102 165 N HN 0.579 nan 8.380 nan 0.000 0.496 166 E N 1.946 122.077 120.200 -0.115 0.000 2.240 166 E HA -0.170 4.161 4.350 -0.030 0.000 0.194 166 E C -1.765 174.802 176.600 -0.055 0.000 1.385 166 E CA 0.087 56.496 56.400 0.016 0.000 0.686 166 E CB -0.589 29.229 29.700 0.196 0.000 1.125 166 E HN 0.682 nan 8.360 nan 0.000 0.359 167 P HA -0.217 nan 4.420 nan 0.000 0.219 167 P C 1.316 178.519 177.300 -0.163 0.000 1.146 167 P CA 1.200 64.053 63.100 -0.412 0.000 0.808 167 P CB -0.090 31.113 31.700 -0.827 0.000 0.779 168 W N 1.112 122.342 121.300 -0.117 0.000 2.338 168 W HA -0.199 4.444 4.660 -0.030 0.000 0.304 168 W C 2.048 178.435 176.519 -0.220 0.000 1.212 168 W CA 1.475 58.817 57.345 -0.006 0.000 1.264 168 W CB -0.791 28.677 29.460 0.014 0.000 1.142 168 W HN -0.295 nan 8.180 nan 0.000 0.512 169 V N -0.091 119.828 119.914 0.008 0.000 2.307 169 V HA -0.300 3.802 4.120 -0.030 0.000 0.245 169 V C 2.112 177.845 176.094 -0.601 0.000 1.045 169 V CA 1.751 63.873 62.300 -0.296 0.000 1.024 169 V CB -1.232 30.496 31.823 -0.159 0.000 0.651 169 V HN 0.120 nan 8.190 nan 0.000 0.449 170 V N 0.436 119.992 119.914 -0.597 0.000 2.282 170 V HA -0.315 3.787 4.120 -0.030 0.000 0.249 170 V C 2.649 178.521 176.094 -0.371 0.000 1.057 170 V CA 2.362 64.317 62.300 -0.576 0.000 1.032 170 V CB -1.143 30.373 31.823 -0.512 0.000 0.645 170 V HN 0.570 nan 8.190 nan 0.000 0.447 171 A N -0.113 122.447 122.820 -0.433 0.000 1.840 171 A HA -0.071 4.231 4.320 -0.030 0.000 0.214 171 A C 2.101 179.382 177.584 -0.505 0.000 1.198 171 A CA 1.663 53.454 52.037 -0.410 0.000 0.608 171 A CB -0.413 18.309 19.000 -0.462 0.000 0.839 171 A HN 0.381 nan 8.150 nan 0.000 0.443 172 I N -0.087 119.936 120.570 -0.912 0.000 2.277 172 I HA -0.088 4.064 4.170 -0.030 0.000 0.243 172 I C 2.443 177.896 176.117 -1.107 0.000 1.094 172 I CA 1.036 61.639 61.300 -1.162 0.000 1.393 172 I CB -1.313 35.579 38.000 -1.846 0.000 1.078 172 I HN 0.114 nan 8.210 nan 0.000 0.417 173 V N 1.268 120.595 119.914 -0.977 0.000 2.548 173 V HA -0.056 4.046 4.120 -0.030 0.000 0.249 173 V C 2.573 178.373 176.094 -0.490 0.000 1.055 173 V CA 1.778 63.681 62.300 -0.661 0.000 1.065 173 V CB -1.265 30.173 31.823 -0.643 0.000 0.681 173 V HN 0.488 nan 8.190 nan 0.000 0.462 174 G N -1.185 107.319 108.800 -0.492 0.000 2.464 174 G HA2 -0.131 3.811 3.960 -0.030 0.000 0.217 174 G HA3 -0.131 3.811 3.960 -0.030 0.000 0.217 174 G C 1.143 175.659 174.900 -0.641 0.000 1.138 174 G CA 0.619 45.395 45.100 -0.540 0.000 0.793 174 G HN 0.669 nan 8.290 nan 0.000 0.539 175 H N -2.205 116.668 119.070 -0.328 0.000 3.440 175 H HA 0.337 4.875 4.556 -0.030 0.000 0.259 175 H C 1.503 176.691 175.328 -0.233 0.000 1.120 175 H CA -0.261 55.644 56.048 -0.238 0.000 1.191 175 H CB 0.775 30.410 29.762 -0.212 0.000 1.537 175 H HN 0.230 nan 8.280 nan 0.000 0.547 176 L N -0.948 120.132 121.223 -0.238 0.000 2.515 176 L HA 0.146 4.468 4.340 -0.030 0.000 0.202 176 L C 0.960 177.821 176.870 -0.014 0.000 1.056 176 L CA 1.155 55.880 54.840 -0.192 0.000 0.847 176 L CB -0.199 41.657 42.059 -0.339 0.000 1.131 176 L HN 0.051 nan 8.230 nan 0.000 0.484 177 Y N 0.722 120.940 120.300 -0.137 0.000 2.420 177 Y HA 0.406 4.938 4.550 -0.031 0.000 0.292 177 Y C 2.021 177.873 175.900 -0.079 0.000 1.119 177 Y CA 0.013 58.055 58.100 -0.096 0.000 1.229 177 Y CB -0.890 37.494 38.460 -0.125 0.000 1.026 177 Y HN 0.297 nan 8.280 nan 0.000 0.554 178 G N -0.413 108.402 108.800 0.025 0.000 2.153 178 G HA2 -0.288 3.654 3.960 -0.030 0.000 0.252 178 G HA3 -0.288 3.654 3.960 -0.030 0.000 0.252 178 G C 1.037 175.984 174.900 0.079 0.000 0.994 178 G CA 0.603 45.705 45.100 0.004 0.000 0.698 178 G HN 0.284 nan 8.290 nan 0.000 0.521 179 V N -0.503 119.440 119.914 0.048 0.000 2.878 179 V HA 0.155 4.257 4.120 -0.030 0.000 0.250 179 V C 1.317 177.546 176.094 0.225 0.000 1.075 179 V CA 1.556 63.948 62.300 0.154 0.000 1.096 179 V CB -0.202 31.657 31.823 0.059 0.000 0.724 179 V HN 0.653 nan 8.190 nan 0.000 0.467 180 H N -1.233 117.679 119.070 -0.264 0.000 2.651 180 H HA 0.660 5.198 4.556 -0.030 0.000 0.353 180 H C 0.287 174.728 175.328 -1.478 0.000 1.178 180 H CA -0.635 55.028 56.048 -0.642 0.000 1.224 180 H CB 1.496 31.046 29.762 -0.354 0.000 1.702 180 H HN 0.334 nan 8.280 nan 0.000 0.550 181 A N 2.316 123.869 122.820 -2.111 0.000 2.531 181 A HA 0.026 4.327 4.320 -0.030 0.000 0.236 181 A C -1.618 175.474 177.584 -0.821 0.000 1.062 181 A CA -0.849 50.185 52.037 -1.673 0.000 0.760 181 A CB -0.148 17.904 19.000 -1.580 0.000 0.995 181 A HN 0.611 nan 8.150 nan 0.000 0.501 182 P HA 0.128 nan 4.420 nan 0.000 0.253 182 P C 0.698 177.836 177.300 -0.270 0.000 1.260 182 P CA 0.932 63.797 63.100 -0.393 0.000 0.800 182 P CB 0.019 31.592 31.700 -0.211 0.000 1.162 183 G N 0.184 108.744 108.800 -0.401 0.000 2.212 183 G HA2 -0.239 3.703 3.960 -0.030 0.000 0.255 183 G HA3 -0.239 3.703 3.960 -0.030 0.000 0.255 183 G C -0.092 174.794 174.900 -0.024 0.000 1.062 183 G CA -0.175 44.902 45.100 -0.039 0.000 0.815 183 G HN 0.262 nan 8.290 nan 0.000 0.497 184 M N -0.890 118.629 119.600 -0.135 0.000 2.598 184 M HA 0.613 5.075 4.480 -0.030 0.000 0.317 184 M C 0.755 177.032 176.300 -0.039 0.000 1.201 184 M CA -0.590 54.674 55.300 -0.060 0.000 0.971 184 M CB 1.771 34.344 32.600 -0.045 0.000 1.657 184 M HN 0.085 nan 8.290 nan 0.000 0.470 185 R N 1.454 121.954 120.500 0.000 0.000 2.547 185 R HA 0.291 4.613 4.340 -0.030 0.000 0.280 185 R C -1.522 174.787 176.300 0.015 0.000 1.630 185 R CA -0.349 55.759 56.100 0.013 0.000 1.470 185 R CB 0.613 30.933 30.300 0.035 0.000 1.178 185 R HN 0.540 nan 8.270 nan 0.000 0.591 186 D N 2.619 123.023 120.400 0.006 0.000 2.763 186 D HA 0.091 4.713 4.640 -0.030 0.000 0.235 186 D C 0.239 176.531 176.300 -0.014 0.000 1.334 186 D CA -0.465 53.548 54.000 0.022 0.000 0.950 186 D CB 1.691 42.519 40.800 0.046 0.000 1.433 186 D HN 0.332 nan 8.370 nan 0.000 0.580 187 I N 3.641 124.167 120.570 -0.074 0.000 2.546 187 I HA -0.193 3.959 4.170 -0.030 0.000 0.255 187 I C 1.078 177.051 176.117 -0.240 0.000 1.163 187 I CA 0.864 62.002 61.300 -0.270 0.000 1.457 187 I CB 0.158 37.783 38.000 -0.625 0.000 1.092 187 I HN 0.410 nan 8.210 nan 0.000 0.434 188 Y N -0.293 119.906 120.300 -0.168 0.000 2.200 188 Y HA -0.190 4.342 4.550 -0.030 0.000 0.290 188 Y C 2.462 178.358 175.900 -0.006 0.000 1.137 188 Y CA 1.476 59.565 58.100 -0.019 0.000 1.163 188 Y CB -0.883 37.580 38.460 0.005 0.000 0.988 188 Y HN -0.061 nan 8.280 nan 0.000 0.518 189 V N -0.164 119.825 119.914 0.126 0.000 2.295 189 V HA -0.346 3.755 4.120 -0.030 0.000 0.246 189 V C 2.513 178.556 176.094 -0.085 0.000 1.049 189 V CA 1.782 64.102 62.300 0.033 0.000 1.024 189 V CB -1.366 30.486 31.823 0.048 0.000 0.648 189 V HN 0.467 nan 8.190 nan 0.000 0.447 190 A N -0.644 122.100 122.820 -0.128 0.000 1.908 190 A HA -0.200 4.102 4.320 -0.030 0.000 0.218 190 A C 2.018 179.352 177.584 -0.416 0.000 1.181 190 A CA 1.925 53.773 52.037 -0.315 0.000 0.627 190 A CB -0.706 18.064 19.000 -0.384 0.000 0.818 190 A HN 0.489 nan 8.150 nan 0.000 0.445 191 F N -0.488 119.350 119.950 -0.187 0.000 2.367 191 F HA 0.018 4.527 4.527 -0.030 0.000 0.298 191 F C 2.483 178.209 175.800 -0.125 0.000 1.094 191 F CA 1.169 59.059 58.000 -0.184 0.000 1.409 191 F CB -0.146 38.722 39.000 -0.221 0.000 1.064 191 F HN 0.089 nan 8.300 nan 0.000 0.528 192 R N -0.143 120.390 120.500 0.055 0.000 2.092 192 R HA -0.088 4.233 4.340 -0.030 0.000 0.231 192 R C 2.435 178.756 176.300 0.035 0.000 1.119 192 R CA 1.070 57.211 56.100 0.069 0.000 0.970 192 R CB -0.597 29.739 30.300 0.061 0.000 0.864 192 R HN 0.250 nan 8.270 nan 0.000 0.440 193 A N 0.592 123.344 122.820 -0.113 0.000 1.902 193 A HA -0.120 4.182 4.320 -0.030 0.000 0.217 193 A C 2.302 179.814 177.584 -0.121 0.000 1.181 193 A CA 1.340 53.271 52.037 -0.176 0.000 0.623 193 A CB -0.595 18.092 19.000 -0.521 0.000 0.818 193 A HN 0.112 nan 8.150 nan 0.000 0.443 194 V N -0.432 119.401 119.914 -0.135 0.000 2.282 194 V HA -0.341 3.760 4.120 -0.030 0.000 0.249 194 V C 2.496 178.692 176.094 0.169 0.000 1.057 194 V CA 2.715 65.012 62.300 -0.005 0.000 1.032 194 V CB -0.972 30.767 31.823 -0.141 0.000 0.645 194 V HN 0.828 nan 8.190 nan 0.000 0.447 195 H N 0.520 119.647 119.070 0.095 0.000 2.357 195 H HA -0.083 4.455 4.556 -0.030 0.000 0.301 195 H C 2.223 177.640 175.328 0.149 0.000 1.082 195 H CA 1.920 58.083 56.048 0.193 0.000 1.342 195 H CB -0.060 29.814 29.762 0.187 0.000 1.389 195 H HN 0.354 nan 8.280 nan 0.000 0.511 196 N N 0.078 118.853 118.700 0.124 0.000 2.309 196 N HA -0.098 4.624 4.740 -0.030 0.000 0.182 196 N C 2.016 177.587 175.510 0.102 0.000 1.018 196 N CA 0.710 53.816 53.050 0.093 0.000 0.876 196 N CB -0.169 38.407 38.487 0.148 0.000 0.972 196 N HN 0.359 nan 8.380 nan 0.000 0.434 197 L N 0.643 121.871 121.223 0.008 0.000 1.989 197 L HA -0.150 4.172 4.340 -0.030 0.000 0.211 197 L C 2.251 179.099 176.870 -0.036 0.000 1.071 197 L CA 1.023 55.748 54.840 -0.192 0.000 0.749 197 L CB -0.497 41.351 42.059 -0.351 0.000 0.890 197 L HN 0.107 nan 8.230 nan 0.000 0.431 198 L N -0.830 120.436 121.223 0.072 0.000 2.012 198 L HA -0.251 4.071 4.340 -0.030 0.000 0.210 198 L C 2.852 179.759 176.870 0.061 0.000 1.073 198 L CA 1.402 56.305 54.840 0.105 0.000 0.748 198 L CB -0.469 41.636 42.059 0.078 0.000 0.891 198 L HN 0.194 nan 8.230 nan 0.000 0.431 199 R N -0.435 120.037 120.500 -0.046 0.000 2.091 199 R HA -0.163 4.159 4.340 -0.030 0.000 0.238 199 R C 2.386 178.712 176.300 0.043 0.000 1.136 199 R CA 1.394 57.473 56.100 -0.036 0.000 0.959 199 R CB -0.491 29.760 30.300 -0.082 0.000 0.856 199 R HN 0.392 nan 8.270 nan 0.000 0.437 200 A N 0.395 123.265 122.820 0.083 0.000 1.873 200 A HA -0.219 4.083 4.320 -0.030 0.000 0.215 200 A C 1.926 179.646 177.584 0.226 0.000 1.186 200 A CA 1.732 53.867 52.037 0.163 0.000 0.616 200 A CB -0.801 18.266 19.000 0.112 0.000 0.823 200 A HN 0.495 nan 8.150 nan 0.000 0.442 201 H N 0.386 119.465 119.070 0.016 0.000 2.289 201 H HA -0.150 4.388 4.556 -0.030 0.000 0.294 201 H C 2.028 177.408 175.328 0.086 0.000 1.095 201 H CA 2.726 58.814 56.048 0.066 0.000 1.256 201 H CB -0.359 29.382 29.762 -0.036 0.000 1.359 201 H HN 0.372 nan 8.280 nan 0.000 0.487 202 A N 0.894 123.615 122.820 -0.164 0.000 1.930 202 A HA -0.108 4.194 4.320 -0.030 0.000 0.217 202 A C 2.434 179.943 177.584 -0.124 0.000 1.175 202 A CA 1.285 53.190 52.037 -0.221 0.000 0.627 202 A CB -0.343 18.630 19.000 -0.045 0.000 0.815 202 A HN 0.378 nan 8.150 nan 0.000 0.443 203 R N -0.304 120.185 120.500 -0.019 0.000 2.096 203 R HA -0.071 4.251 4.340 -0.030 0.000 0.235 203 R C 2.410 178.723 176.300 0.021 0.000 1.127 203 R CA 1.372 57.483 56.100 0.017 0.000 0.968 203 R CB -0.966 29.372 30.300 0.063 0.000 0.861 203 R HN 0.531 nan 8.270 nan 0.000 0.440 204 A N 0.561 123.415 122.820 0.055 0.000 1.898 204 A HA -0.099 4.203 4.320 -0.030 0.000 0.216 204 A C 2.458 180.079 177.584 0.061 0.000 1.181 204 A CA 1.463 53.529 52.037 0.047 0.000 0.620 204 A CB -0.564 18.490 19.000 0.090 0.000 0.819 204 A HN 0.097 nan 8.150 nan 0.000 0.442 205 V N 0.442 120.290 119.914 -0.110 0.000 2.343 205 V HA -0.291 3.810 4.120 -0.030 0.000 0.247 205 V C 2.542 178.615 176.094 -0.034 0.000 1.051 205 V CA 2.418 64.633 62.300 -0.141 0.000 1.036 205 V CB -0.712 30.937 31.823 -0.290 0.000 0.654 205 V HN 0.697 nan 8.190 nan 0.000 0.451 206 K N 0.049 120.422 120.400 -0.045 0.000 2.063 206 K HA -0.174 4.128 4.320 -0.030 0.000 0.208 206 K C 2.059 178.652 176.600 -0.012 0.000 1.048 206 K CA 1.787 58.057 56.287 -0.028 0.000 0.928 206 K CB -0.211 32.271 32.500 -0.030 0.000 0.713 206 K HN 0.340 nan 8.250 nan 0.000 0.442 207 V N 1.090 121.019 119.914 0.025 0.000 2.407 207 V HA -0.223 3.879 4.120 -0.030 0.000 0.248 207 V C 2.060 178.157 176.094 0.005 0.000 1.055 207 V CA 1.802 64.130 62.300 0.047 0.000 1.049 207 V CB -0.633 31.247 31.823 0.095 0.000 0.662 207 V HN 0.338 nan 8.190 nan 0.000 0.455 208 F N 1.403 121.202 119.950 -0.251 0.000 2.161 208 F HA -0.167 4.342 4.527 -0.031 0.000 0.300 208 F C 2.518 178.035 175.800 -0.473 0.000 1.089 208 F CA 1.534 59.073 58.000 -0.769 0.000 1.282 208 F CB -0.171 38.303 39.000 -0.877 0.000 1.010 208 F HN 0.002 nan 8.300 nan 0.000 0.485 209 R N 0.793 121.176 120.500 -0.194 0.000 2.148 209 R HA -0.110 4.212 4.340 -0.030 0.000 0.227 209 R C 1.924 178.083 176.300 -0.235 0.000 1.103 209 R CA 1.470 57.447 56.100 -0.205 0.000 0.983 209 R CB -1.030 29.223 30.300 -0.078 0.000 0.874 209 R HN 0.485 nan 8.270 nan 0.000 0.451 210 E N -0.401 119.681 120.200 -0.197 0.000 2.299 210 E HA -0.054 4.278 4.350 -0.030 0.000 0.193 210 E C 1.156 177.639 176.600 -0.195 0.000 0.998 210 E CA 1.447 57.754 56.400 -0.155 0.000 0.851 210 E CB 0.250 29.893 29.700 -0.095 0.000 0.795 210 E HN 0.464 nan 8.360 nan 0.000 0.492 211 T N -3.209 111.163 114.554 -0.303 0.000 2.966 211 T HA 0.196 4.527 4.350 -0.030 0.000 0.254 211 T C 0.431 174.889 174.700 -0.403 0.000 0.961 211 T CA -0.342 61.591 62.100 -0.278 0.000 0.915 211 T CB 0.478 69.250 68.868 -0.160 0.000 1.186 211 T HN -0.148 nan 8.240 nan 0.000 0.505 212 V N 2.216 121.702 119.914 -0.713 0.000 2.409 212 V HA 0.747 4.849 4.120 -0.030 0.000 0.291 212 V C 0.189 175.951 176.094 -0.554 0.000 1.020 212 V CA -1.233 60.629 62.300 -0.730 0.000 0.848 212 V CB 0.916 32.018 31.823 -1.202 0.000 0.990 212 V HN 0.606 nan 8.190 nan 0.000 0.430 213 K N 2.376 122.603 120.400 -0.288 0.000 2.339 213 K HA 0.312 4.614 4.320 -0.030 0.000 0.286 213 K C 0.584 177.110 176.600 -0.123 0.000 1.050 213 K CA 0.110 56.291 56.287 -0.176 0.000 0.956 213 K CB -0.149 32.291 32.500 -0.100 0.000 0.990 213 K HN 0.884 nan 8.250 nan 0.000 0.475 214 D N 0.578 120.923 120.400 -0.092 0.000 2.772 214 D HA -0.119 4.503 4.640 -0.030 0.000 0.233 214 D C 0.439 176.760 176.300 0.035 0.000 1.143 214 D CA 1.669 55.660 54.000 -0.015 0.000 0.700 214 D CB -1.087 39.716 40.800 0.004 0.000 1.076 214 D HN 0.984 nan 8.370 nan 0.000 0.430 215 G N -0.791 108.025 108.800 0.027 0.000 2.461 215 G HA2 0.746 4.687 3.960 -0.030 0.000 0.329 215 G HA3 0.746 4.687 3.960 -0.030 0.000 0.329 215 G C -0.355 174.807 174.900 0.436 0.000 1.170 215 G CA 0.172 45.439 45.100 0.279 0.000 0.935 215 G HN 0.410 nan 8.290 nan 0.000 0.492 216 K N -0.178 120.478 120.400 0.426 0.000 2.324 216 K HA 0.781 5.082 4.320 -0.030 0.000 0.253 216 K C -1.109 175.552 176.600 0.101 0.000 0.932 216 K CA -0.786 55.681 56.287 0.300 0.000 0.799 216 K CB 1.949 34.603 32.500 0.257 0.000 1.154 216 K HN 0.699 nan 8.250 nan 0.000 0.425 217 I N 1.263 121.741 120.570 -0.154 0.000 2.582 217 I HA 0.780 4.932 4.170 -0.030 0.000 0.292 217 I C 0.217 175.961 176.117 -0.621 0.000 1.066 217 I CA -0.442 60.555 61.300 -0.505 0.000 1.053 217 I CB 2.295 39.599 38.000 -1.161 0.000 1.241 217 I HN 0.866 nan 8.210 nan 0.000 0.421 218 G N 6.325 114.515 108.800 -1.016 0.000 2.911 218 G HA2 0.678 4.620 3.960 -0.030 0.000 0.299 218 G HA3 0.678 4.620 3.960 -0.030 0.000 0.299 218 G C -1.964 172.534 174.900 -0.669 0.000 1.283 218 G CA -0.572 43.729 45.100 -1.333 0.000 0.805 218 G HN 0.674 nan 8.290 nan 0.000 0.548 219 I N -0.923 119.281 120.570 -0.610 0.000 2.841 219 I HA 0.638 4.790 4.170 -0.030 0.000 0.298 219 I C -1.515 174.152 176.117 -0.751 0.000 1.304 219 I CA -0.925 60.036 61.300 -0.565 0.000 1.019 219 I CB 2.293 39.903 38.000 -0.651 0.000 1.282 219 I HN 0.368 nan 8.210 nan 0.000 0.432 220 V N 6.673 126.120 119.914 -0.779 0.000 2.448 220 V HA 0.534 4.635 4.120 -0.030 0.000 0.295 220 V C -0.980 174.629 176.094 -0.808 0.000 1.025 220 V CA -0.313 61.613 62.300 -0.623 0.000 0.859 220 V CB 1.504 33.161 31.823 -0.276 0.000 0.988 220 V HN 0.450 nan 8.190 nan 0.000 0.431 221 F N 3.857 123.815 119.950 0.013 0.000 2.532 221 F HA 0.503 5.012 4.527 -0.031 0.000 0.321 221 F C 0.566 176.431 175.800 0.108 0.000 1.089 221 F CA -1.245 56.779 58.000 0.038 0.000 0.926 221 F CB 1.336 40.412 39.000 0.128 0.000 1.168 221 F HN 0.553 nan 8.300 nan 0.000 0.459 222 N N 2.468 121.331 118.700 0.272 0.000 2.503 222 N HA 0.268 4.990 4.740 -0.030 0.000 0.267 222 N C -1.171 174.463 175.510 0.207 0.000 1.214 222 N CA -0.264 52.907 53.050 0.202 0.000 0.959 222 N CB 1.039 39.593 38.487 0.112 0.000 1.142 222 N HN 0.638 nan 8.380 nan 0.000 0.455 223 N N -0.718 118.119 118.700 0.228 0.000 2.371 223 N HA 0.369 5.091 4.740 -0.030 0.000 0.280 223 N C -1.028 174.623 175.510 0.235 0.000 1.084 223 N CA -0.651 52.570 53.050 0.285 0.000 0.892 223 N CB 2.345 41.125 38.487 0.487 0.000 1.653 223 N HN 0.755 nan 8.380 nan 0.000 0.480 224 G N 0.095 108.959 108.800 0.107 0.000 2.453 224 G HA2 0.380 4.322 3.960 -0.030 0.000 0.323 224 G HA3 0.380 4.322 3.960 -0.030 0.000 0.323 224 G C -1.599 173.210 174.900 -0.153 0.000 1.198 224 G CA -0.271 44.738 45.100 -0.152 0.000 0.959 224 G HN 0.436 nan 8.290 nan 0.000 0.482 225 Y N 2.152 122.384 120.300 -0.114 0.000 2.535 225 Y HA 0.562 5.095 4.550 -0.029 0.000 0.349 225 Y C -0.977 174.657 175.900 -0.443 0.000 0.992 225 Y CA -2.198 55.771 58.100 -0.218 0.000 1.248 225 Y CB -0.219 38.248 38.460 0.011 0.000 1.124 225 Y HN 0.241 nan 8.280 nan 0.000 0.520 226 F N 4.557 124.305 119.950 -0.336 0.000 2.420 226 F HA 0.382 4.892 4.527 -0.029 0.000 0.352 226 F C 0.313 175.736 175.800 -0.629 0.000 1.108 226 F CA -0.434 57.356 58.000 -0.350 0.000 1.162 226 F CB 0.779 39.685 39.000 -0.156 0.000 1.118 226 F HN 0.397 nan 8.300 nan 0.000 0.510 227 E N 4.580 124.577 120.200 -0.339 0.000 2.244 227 E HA 0.400 4.732 4.350 -0.030 0.000 0.266 227 E C -2.637 173.896 176.600 -0.111 0.000 0.914 227 E CA -2.368 53.842 56.400 -0.317 0.000 0.794 227 E CB 1.992 31.465 29.700 -0.378 0.000 1.210 227 E HN 0.205 nan 8.360 nan 0.000 0.414 228 P HA 0.075 nan 4.420 nan 0.000 0.277 228 P C -0.331 176.961 177.300 -0.013 0.000 1.240 228 P CA -0.083 63.001 63.100 -0.028 0.000 0.798 228 P CB 1.193 32.884 31.700 -0.015 0.000 0.979 229 A N 1.760 124.583 122.820 0.005 0.000 2.119 229 A HA 0.150 4.452 4.320 -0.030 0.000 0.216 229 A C 1.013 178.608 177.584 0.018 0.000 1.152 229 A CA 1.361 53.408 52.037 0.016 0.000 0.708 229 A CB -0.583 18.432 19.000 0.025 0.000 0.805 229 A HN 0.748 nan 8.150 nan 0.000 0.460 230 S N -3.820 111.890 115.700 0.016 0.000 2.727 230 S HA 0.563 5.015 4.470 -0.030 0.000 0.278 230 S C 0.209 174.816 174.600 0.013 0.000 1.186 230 S CA 0.477 58.688 58.200 0.017 0.000 0.836 230 S CB 0.822 64.036 63.200 0.022 0.000 1.186 230 S HN 0.632 nan 8.310 nan 0.000 0.499 231 E N -0.828 119.380 120.200 0.013 0.000 2.465 231 E HA 0.421 4.753 4.350 -0.030 0.000 0.191 231 E C 0.725 177.328 176.600 0.005 0.000 1.053 231 E CA 0.427 56.834 56.400 0.011 0.000 0.869 231 E CB -1.120 nan 29.700 nan 0.000 0.977 231 E HN 1.145 nan 8.360 nan 0.000 0.483 232 K N 1.803 122.206 120.400 0.006 0.000 2.448 232 K HA 0.125 4.427 4.320 -0.030 0.000 0.278 232 K C 1.020 177.608 176.600 -0.020 0.000 1.009 232 K CA 0.313 56.597 56.287 -0.004 0.000 0.995 232 K CB -0.218 32.285 32.500 0.006 0.000 0.917 232 K HN 0.695 nan 8.250 nan 0.000 0.481 233 E N 1.288 121.465 120.200 -0.039 0.000 2.130 233 E HA -0.312 4.020 4.350 -0.030 0.000 0.196 233 E C 1.447 177.995 176.600 -0.085 0.000 0.998 233 E CA 1.702 58.070 56.400 -0.054 0.000 0.806 233 E CB 0.022 29.684 29.700 -0.063 0.000 0.738 233 E HN 0.832 nan 8.360 nan 0.000 0.459 234 E N 1.284 121.402 120.200 -0.137 0.000 2.204 234 E HA -0.212 4.120 4.350 -0.030 0.000 0.194 234 E C 1.087 177.648 176.600 -0.064 0.000 0.989 234 E CA 1.367 57.625 56.400 -0.237 0.000 0.824 234 E CB -0.183 29.212 29.700 -0.510 0.000 0.756 234 E HN 0.312 nan 8.360 nan 0.000 0.477 235 D N 1.064 121.465 120.400 0.002 0.000 2.194 235 D HA 0.046 4.668 4.640 -0.030 0.000 0.204 235 D C 2.174 178.480 176.300 0.010 0.000 0.964 235 D CA 0.609 54.630 54.000 0.034 0.000 0.846 235 D CB -0.118 40.702 40.800 0.033 0.000 0.962 235 D HN 0.279 nan 8.370 nan 0.000 0.490 236 I N 0.495 121.065 120.570 -0.001 0.000 2.353 236 I HA -0.149 4.003 4.170 -0.030 0.000 0.248 236 I C 2.249 178.375 176.117 0.015 0.000 1.119 236 I CA 0.820 62.124 61.300 0.007 0.000 1.417 236 I CB -0.055 37.951 38.000 0.009 0.000 1.078 236 I HN -0.138 nan 8.210 nan 0.000 0.421 237 R N 0.834 121.333 120.500 -0.001 0.000 2.148 237 R HA -0.027 4.295 4.340 -0.030 0.000 0.223 237 R C 2.435 178.761 176.300 0.044 0.000 1.088 237 R CA 1.156 57.262 56.100 0.011 0.000 0.985 237 R CB -0.367 29.911 30.300 -0.037 0.000 0.880 237 R HN 0.336 nan 8.270 nan 0.000 0.451 238 A N 0.744 123.584 122.820 0.033 0.000 1.933 238 A HA -0.100 4.202 4.320 -0.030 0.000 0.218 238 A C 2.300 179.889 177.584 0.008 0.000 1.175 238 A CA 1.208 53.270 52.037 0.042 0.000 0.628 238 A CB -0.418 18.603 19.000 0.034 0.000 0.814 238 A HN 0.102 nan 8.150 nan 0.000 0.444 239 V N -0.320 119.590 119.914 -0.007 0.000 2.343 239 V HA -0.244 3.858 4.120 -0.030 0.000 0.247 239 V C 2.623 178.732 176.094 0.026 0.000 1.051 239 V CA 2.321 64.607 62.300 -0.023 0.000 1.036 239 V CB -0.750 31.072 31.823 -0.002 0.000 0.654 239 V HN 0.615 nan 8.190 nan 0.000 0.451 240 R N -0.611 119.936 120.500 0.078 0.000 2.091 240 R HA -0.215 4.107 4.340 -0.030 0.000 0.238 240 R C 2.164 178.526 176.300 0.103 0.000 1.136 240 R CA 2.162 58.337 56.100 0.126 0.000 0.959 240 R CB -0.516 29.852 30.300 0.113 0.000 0.856 240 R HN 0.529 nan 8.270 nan 0.000 0.437 241 F N 0.021 119.952 119.950 -0.032 0.000 2.134 241 F HA -0.218 4.291 4.527 -0.030 0.000 0.299 241 F C 1.843 177.584 175.800 -0.098 0.000 1.097 241 F CA 1.379 59.341 58.000 -0.062 0.000 1.264 241 F CB -0.026 38.905 39.000 -0.115 0.000 1.001 241 F HN -0.003 nan 8.300 nan 0.000 0.479 242 M N -0.372 119.063 119.600 -0.275 0.000 2.132 242 M HA -0.182 4.280 4.480 -0.030 0.000 0.263 242 M C 2.245 178.200 176.300 -0.575 0.000 1.065 242 M CA 1.776 56.680 55.300 -0.661 0.000 1.122 242 M CB -1.846 30.000 32.600 -1.256 0.000 1.365 242 M HN 0.346 nan 8.290 nan 0.000 0.411 243 H N 0.679 119.564 119.070 -0.309 0.000 2.321 243 H HA -0.098 4.440 4.556 -0.030 0.000 0.300 243 H C 1.981 177.212 175.328 -0.161 0.000 1.087 243 H CA 2.138 58.161 56.048 -0.043 0.000 1.319 243 H CB -0.073 29.782 29.762 0.155 0.000 1.379 243 H HN 0.433 nan 8.280 nan 0.000 0.501 244 Q N -1.459 118.175 119.800 -0.277 0.000 2.124 244 Q HA -0.129 4.193 4.340 -0.030 0.000 0.202 244 Q C 1.817 177.654 176.000 -0.273 0.000 0.977 244 Q CA 1.471 57.101 55.803 -0.288 0.000 0.850 244 Q CB -0.096 28.566 28.738 -0.127 0.000 0.901 244 Q HN 0.467 nan 8.270 nan 0.000 0.429 245 F N 1.233 120.837 119.950 -0.578 0.000 2.274 245 F HA 0.059 4.568 4.527 -0.030 0.000 0.288 245 F C 1.619 177.222 175.800 -0.329 0.000 1.069 245 F CA 0.843 58.571 58.000 -0.453 0.000 1.343 245 F CB -0.047 38.465 39.000 -0.813 0.000 1.089 245 F HN -0.037 nan 8.300 nan 0.000 0.517 246 N N 0.396 118.663 118.700 -0.722 0.000 2.415 246 N HA -0.022 4.700 4.740 -0.030 0.000 0.176 246 N C 0.012 175.120 175.510 -0.670 0.000 1.042 246 N CA 0.310 52.688 53.050 -1.122 0.000 0.902 246 N CB -0.278 37.753 38.487 -0.760 0.000 0.986 246 N HN 0.267 nan 8.380 nan 0.000 0.447 247 N N 0.699 119.171 118.700 -0.379 0.000 2.604 247 N HA 0.067 4.789 4.740 -0.030 0.000 0.297 247 N C 1.232 176.535 175.510 -0.345 0.000 1.266 247 N CA -0.551 52.344 53.050 -0.258 0.000 0.961 247 N CB -0.007 38.346 38.487 -0.224 0.000 1.166 247 N HN 0.052 nan 8.380 nan 0.000 0.601 248 Y N -0.849 119.392 120.300 -0.097 0.000 2.283 248 Y HA -0.015 4.517 4.550 -0.030 0.000 0.285 248 Y C -1.227 174.436 175.900 -0.395 0.000 1.176 248 Y CA 0.953 58.814 58.100 -0.398 0.000 1.229 248 Y CB -2.252 36.089 38.460 -0.198 0.000 0.975 248 Y HN 0.441 nan 8.280 nan 0.000 0.537 249 P HA -0.193 nan 4.420 nan 0.000 0.218 249 P C 1.879 179.079 177.300 -0.167 0.000 1.148 249 P CA 1.349 64.360 63.100 -0.148 0.000 0.822 249 P CB -0.097 31.479 31.700 -0.206 0.000 0.784 250 L N -1.612 119.473 121.223 -0.231 0.000 2.043 250 L HA -0.174 4.148 4.340 -0.030 0.000 0.212 250 L C 1.835 178.432 176.870 -0.455 0.000 1.075 250 L CA 2.073 56.749 54.840 -0.273 0.000 0.752 250 L CB -1.181 40.641 42.059 -0.394 0.000 0.891 250 L HN -0.093 nan 8.230 nan 0.000 0.432 251 F N -2.205 117.612 119.950 -0.222 0.000 2.505 251 F HA 0.122 4.631 4.527 -0.030 0.000 0.289 251 F C 2.094 177.703 175.800 -0.318 0.000 1.101 251 F CA 0.251 58.105 58.000 -0.244 0.000 1.446 251 F CB -0.328 38.512 39.000 -0.267 0.000 1.123 251 F HN -0.133 nan 8.300 nan 0.000 0.564 252 L N -0.153 120.887 121.223 -0.305 0.000 2.240 252 L HA -0.123 4.199 4.340 -0.030 0.000 0.211 252 L C 1.931 178.496 176.870 -0.509 0.000 1.106 252 L CA 0.890 55.476 54.840 -0.424 0.000 0.793 252 L CB -0.550 41.126 42.059 -0.638 0.000 0.927 252 L HN 0.178 nan 8.230 nan 0.000 0.446 253 N N -0.053 118.452 118.700 -0.325 0.000 2.084 253 N HA -0.129 4.593 4.740 -0.030 0.000 0.190 253 N C -0.932 174.545 175.510 -0.054 0.000 1.030 253 N CA 1.399 54.437 53.050 -0.020 0.000 0.849 253 N CB -0.518 38.049 38.487 0.134 0.000 1.012 253 N HN 0.060 nan 8.380 nan 0.000 0.423 254 P HA -0.116 nan 4.420 nan 0.000 0.214 254 P C 1.189 178.416 177.300 -0.122 0.000 1.163 254 P CA 1.188 64.159 63.100 -0.215 0.000 0.883 254 P CB 0.057 31.536 31.700 -0.368 0.000 0.788 255 I N -2.812 117.674 120.570 -0.139 0.000 2.179 255 I HA -0.267 3.885 4.170 -0.030 0.000 0.242 255 I C 2.075 178.043 176.117 -0.249 0.000 1.088 255 I CA 1.709 62.891 61.300 -0.197 0.000 1.357 255 I CB -0.483 37.360 38.000 -0.261 0.000 1.051 255 I HN -0.048 nan 8.210 nan 0.000 0.409 256 Y N -0.138 120.128 120.300 -0.055 0.000 2.476 256 Y HA 0.099 4.630 4.550 -0.030 0.000 0.283 256 Y C 2.186 178.128 175.900 0.071 0.000 1.109 256 Y CA 0.560 58.678 58.100 0.030 0.000 1.246 256 Y CB 0.140 38.657 38.460 0.095 0.000 1.068 256 Y HN -0.037 nan 8.280 nan 0.000 0.552 257 R N -1.430 119.188 120.500 0.195 0.000 2.487 257 R HA 0.296 4.618 4.340 -0.030 0.000 0.272 257 R C 1.033 177.379 176.300 0.076 0.000 0.928 257 R CA 0.584 56.776 56.100 0.154 0.000 1.077 257 R CB 0.950 31.368 30.300 0.197 0.000 1.265 257 R HN 0.230 nan 8.270 nan 0.000 0.537 258 G N 1.672 110.489 108.800 0.028 0.000 2.136 258 G HA2 -0.235 3.707 3.960 -0.030 0.000 0.242 258 G HA3 -0.235 3.707 3.960 -0.030 0.000 0.242 258 G C -0.461 174.438 174.900 -0.001 0.000 0.989 258 G CA 0.464 45.565 45.100 0.001 0.000 0.682 258 G HN 0.352 nan 8.290 nan 0.000 0.522 259 D N -1.984 118.406 120.400 -0.015 0.000 2.653 259 D HA 0.483 5.105 4.640 -0.030 0.000 0.258 259 D C -0.398 175.854 176.300 -0.080 0.000 1.252 259 D CA -0.611 53.394 54.000 0.009 0.000 0.777 259 D CB 0.657 41.525 40.800 0.113 0.000 1.339 259 D HN -0.058 nan 8.370 nan 0.000 0.422 260 Y N 0.457 120.824 120.300 0.110 0.000 2.357 260 Y HA 0.297 4.829 4.550 -0.030 0.000 0.340 260 Y C -1.407 174.518 175.900 0.042 0.000 1.260 260 Y CA -1.091 57.022 58.100 0.021 0.000 1.425 260 Y CB -0.078 38.346 38.460 -0.060 0.000 1.326 260 Y HN 0.081 nan 8.280 nan 0.000 0.580 261 P HA -0.042 nan 4.420 nan 0.000 0.267 261 P C 0.341 177.718 177.300 0.129 0.000 1.200 261 P CA 0.154 63.338 63.100 0.140 0.000 0.772 261 P CB 0.517 32.274 31.700 0.095 0.000 0.855 262 E N 2.468 122.734 120.200 0.109 0.000 2.150 262 E HA -0.136 4.196 4.350 -0.030 0.000 0.193 262 E C 1.193 177.852 176.600 0.098 0.000 0.985 262 E CA 1.114 57.570 56.400 0.093 0.000 0.814 262 E CB -0.669 29.076 29.700 0.075 0.000 0.752 262 E HN 0.360 nan 8.360 nan 0.000 0.466 263 L N 1.005 122.303 121.223 0.126 0.000 2.313 263 L HA -0.057 4.265 4.340 -0.030 0.000 0.214 263 L C 2.445 179.486 176.870 0.286 0.000 1.119 263 L CA 0.199 55.162 54.840 0.205 0.000 0.809 263 L CB -0.135 42.092 42.059 0.279 0.000 0.933 263 L HN 0.059 nan 8.230 nan 0.000 0.449 264 V N 0.291 120.311 119.914 0.177 0.000 2.307 264 V HA -0.267 3.835 4.120 -0.030 0.000 0.245 264 V C 2.411 178.522 176.094 0.029 0.000 1.045 264 V CA 1.573 63.969 62.300 0.160 0.000 1.024 264 V CB -0.287 31.608 31.823 0.120 0.000 0.651 264 V HN 0.333 nan 8.190 nan 0.000 0.449 265 L N -0.390 120.832 121.223 -0.001 0.000 2.046 265 L HA -0.220 4.101 4.340 -0.030 0.000 0.208 265 L C 2.571 179.375 176.870 -0.109 0.000 1.077 265 L CA 1.731 56.516 54.840 -0.091 0.000 0.747 265 L CB -0.605 41.456 42.059 0.003 0.000 0.896 265 L HN 0.384 nan 8.230 nan 0.000 0.432 266 E N -0.523 119.667 120.200 -0.016 0.000 2.085 266 E HA -0.265 4.067 4.350 -0.030 0.000 0.194 266 E C 1.956 178.521 176.600 -0.058 0.000 0.994 266 E CA 1.513 57.895 56.400 -0.030 0.000 0.801 266 E CB -0.126 29.585 29.700 0.019 0.000 0.743 266 E HN 0.381 nan 8.360 nan 0.000 0.453 267 F N 0.233 120.079 119.950 -0.175 0.000 2.163 267 F HA 0.054 4.563 4.527 -0.030 0.000 0.297 267 F C 1.636 177.184 175.800 -0.418 0.000 1.094 267 F CA 1.481 59.335 58.000 -0.244 0.000 1.290 267 F CB 0.052 38.975 39.000 -0.129 0.000 1.017 267 F HN -0.083 nan 8.300 nan 0.000 0.483 268 A N -0.347 122.010 122.820 -0.771 0.000 2.585 268 A HA 0.267 4.569 4.320 -0.030 0.000 0.266 268 A C 1.930 178.872 177.584 -1.071 0.000 1.178 268 A CA -0.106 51.152 52.037 -1.297 0.000 0.966 268 A CB -0.594 17.364 19.000 -1.736 0.000 1.170 268 A HN 0.319 nan 8.150 nan 0.000 0.558 269 R N 1.556 121.628 120.500 -0.713 0.000 2.091 269 R HA -0.218 4.103 4.340 -0.030 0.000 0.238 269 R C 1.803 177.781 176.300 -0.537 0.000 1.136 269 R CA 2.162 57.953 56.100 -0.515 0.000 0.959 269 R CB -0.183 29.945 30.300 -0.286 0.000 0.856 269 R HN 0.747 nan 8.270 nan 0.000 0.437 270 E N -0.936 118.837 120.200 -0.712 0.000 2.338 270 E HA -0.199 4.133 4.350 -0.030 0.000 0.197 270 E C 0.798 177.042 176.600 -0.593 0.000 1.007 270 E CA 0.977 57.021 56.400 -0.595 0.000 0.849 270 E CB -0.158 29.190 29.700 -0.587 0.000 0.774 270 E HN 0.495 nan 8.360 nan 0.000 0.506 271 Y N 0.908 120.810 120.300 -0.662 0.000 2.510 271 Y HA 0.315 4.846 4.550 -0.030 0.000 0.273 271 Y C 1.086 176.752 175.900 -0.391 0.000 1.119 271 Y CA -0.452 57.199 58.100 -0.749 0.000 1.286 271 Y CB -0.005 37.919 38.460 -0.892 0.000 1.061 271 Y HN -0.061 nan 8.280 nan 0.000 0.542 272 L N 2.101 123.135 121.223 -0.315 0.000 2.453 272 L HA 0.245 4.567 4.340 -0.030 0.000 0.261 272 L C -2.057 174.752 176.870 -0.101 0.000 1.179 272 L CA -1.993 52.687 54.840 -0.267 0.000 0.813 272 L CB 0.372 42.084 42.059 -0.579 0.000 1.110 272 L HN -0.129 nan 8.230 nan 0.000 0.466 273 P HA 0.025 nan 4.420 nan 0.000 0.269 273 P C -0.188 177.154 177.300 0.071 0.000 1.209 273 P CA -0.149 62.959 63.100 0.013 0.000 0.776 273 P CB 0.433 32.129 31.700 -0.006 0.000 0.876 274 E N 1.336 121.569 120.200 0.055 0.000 2.110 274 E HA -0.165 4.167 4.350 -0.030 0.000 0.193 274 E C 0.418 177.041 176.600 0.037 0.000 0.988 274 E CA 1.055 57.487 56.400 0.053 0.000 0.804 274 E CB -0.390 29.323 29.700 0.022 0.000 0.745 274 E HN 0.390 nan 8.360 nan 0.000 0.458 275 N N 0.582 119.286 118.700 0.006 0.000 2.380 275 N HA 0.034 4.756 4.740 -0.030 0.000 0.255 275 N C 0.567 176.008 175.510 -0.114 0.000 1.158 275 N CA -0.105 52.903 53.050 -0.070 0.000 0.878 275 N CB 0.181 38.643 38.487 -0.042 0.000 1.138 275 N HN 0.369 nan 8.380 nan 0.000 0.509 276 Y N 0.656 120.902 120.300 -0.089 0.000 2.241 276 Y HA -0.116 4.416 4.550 -0.030 0.000 0.286 276 Y C 1.997 177.918 175.900 0.036 0.000 1.166 276 Y CA 1.308 59.299 58.100 -0.181 0.000 1.203 276 Y CB -0.167 38.033 38.460 -0.434 0.000 0.977 276 Y HN -0.106 nan 8.280 nan 0.000 0.529 277 K N 0.361 120.209 120.400 -0.919 0.000 2.365 277 K HA -0.137 4.165 4.320 -0.030 0.000 0.199 277 K C 0.953 177.440 176.600 -0.188 0.000 1.045 277 K CA 1.119 57.063 56.287 -0.572 0.000 0.962 277 K CB -0.154 31.948 32.500 -0.663 0.000 0.759 277 K HN 0.362 nan 8.250 nan 0.000 0.469 278 D N 1.308 121.627 120.400 -0.135 0.000 2.265 278 D HA -0.154 4.467 4.640 -0.030 0.000 0.208 278 D C 0.888 177.197 176.300 0.015 0.000 0.977 278 D CA 1.063 55.036 54.000 -0.045 0.000 0.871 278 D CB -0.019 40.765 40.800 -0.027 0.000 0.925 278 D HN 0.238 nan 8.370 nan 0.000 0.485 279 D N -0.690 119.762 120.400 0.087 0.000 2.350 279 D HA 0.021 4.643 4.640 -0.030 0.000 0.213 279 D C 1.884 178.222 176.300 0.063 0.000 1.031 279 D CA 0.019 54.084 54.000 0.107 0.000 0.861 279 D CB 0.182 41.118 40.800 0.227 0.000 0.926 279 D HN 0.159 nan 8.370 nan 0.000 0.520 280 M N 0.735 120.367 119.600 0.054 0.000 2.254 280 M HA -0.091 4.370 4.480 -0.030 0.000 0.265 280 M C 2.272 178.570 176.300 -0.004 0.000 1.066 280 M CA 0.791 56.104 55.300 0.021 0.000 1.123 280 M CB -0.673 31.933 32.600 0.011 0.000 1.388 280 M HN -0.008 nan 8.290 nan 0.000 0.425 281 S N 0.227 115.925 115.700 -0.004 0.000 2.382 281 S HA -0.161 4.291 4.470 -0.030 0.000 0.228 281 S C 1.651 176.245 174.600 -0.010 0.000 1.027 281 S CA 1.350 59.545 58.200 -0.007 0.000 0.991 281 S CB -0.424 62.771 63.200 -0.007 0.000 0.823 281 S HN 0.412 nan 8.310 nan 0.000 0.469 282 E N 1.369 121.565 120.200 -0.007 0.000 2.152 282 E HA 0.176 4.507 4.350 -0.030 0.000 0.192 282 E C 1.875 178.464 176.600 -0.018 0.000 0.983 282 E CA 0.803 57.196 56.400 -0.012 0.000 0.818 282 E CB -0.439 29.256 29.700 -0.007 0.000 0.758 282 E HN 0.593 nan 8.360 nan 0.000 0.467 283 I N 1.052 121.612 120.570 -0.016 0.000 2.493 283 I HA -0.244 3.908 4.170 -0.030 0.000 0.254 283 I C 1.576 177.683 176.117 -0.017 0.000 1.160 283 I CA 0.992 62.285 61.300 -0.011 0.000 1.445 283 I CB -0.125 37.855 38.000 -0.033 0.000 1.086 283 I HN 0.112 nan 8.210 nan 0.000 0.433 284 Q N 0.752 120.531 119.800 -0.035 0.000 2.431 284 Q HA -0.082 4.240 4.340 -0.030 0.000 0.210 284 Q C 0.340 176.301 176.000 -0.064 0.000 0.958 284 Q CA -0.018 55.749 55.803 -0.059 0.000 0.957 284 Q CB -0.255 28.462 28.738 -0.037 0.000 1.007 284 Q HN 0.293 nan 8.270 nan 0.000 0.511 285 E N 2.721 122.889 120.200 -0.053 0.000 2.820 285 E HA -0.130 4.202 4.350 -0.030 0.000 0.251 285 E C -0.362 176.192 176.600 -0.077 0.000 0.944 285 E CA 0.420 56.783 56.400 -0.062 0.000 0.955 285 E CB 0.330 29.982 29.700 -0.081 0.000 0.904 285 E HN -0.043 nan 8.360 nan 0.000 0.513 286 K N 5.366 125.730 120.400 -0.059 0.000 2.451 286 K HA 0.070 4.372 4.320 -0.030 0.000 0.280 286 K C 0.183 176.750 176.600 -0.055 0.000 1.020 286 K CA -0.136 56.118 56.287 -0.056 0.000 1.008 286 K CB 0.074 32.572 32.500 -0.004 0.000 0.917 286 K HN 0.628 nan 8.250 nan 0.000 0.478 287 I N 0.447 120.976 120.570 -0.069 0.000 2.822 287 I HA 0.284 4.436 4.170 -0.030 0.000 0.312 287 I C -0.042 176.087 176.117 0.020 0.000 1.011 287 I CA -0.825 60.441 61.300 -0.058 0.000 1.105 287 I CB 1.657 39.611 38.000 -0.077 0.000 1.291 287 I HN 0.511 nan 8.210 nan 0.000 0.474 288 D N 2.091 122.502 120.400 0.018 0.000 2.324 288 D HA 0.169 4.791 4.640 -0.030 0.000 0.212 288 D C -0.113 176.375 176.300 0.313 0.000 0.984 288 D CA 1.278 55.380 54.000 0.171 0.000 0.885 288 D CB 0.466 41.404 40.800 0.230 0.000 0.996 288 D HN 0.560 nan 8.370 nan 0.000 0.505 289 F N -1.204 118.835 119.950 0.148 0.000 2.668 289 F HA 0.594 5.104 4.527 -0.029 0.000 0.309 289 F C -1.434 174.477 175.800 0.186 0.000 1.117 289 F CA -1.375 56.751 58.000 0.210 0.000 0.951 289 F CB 1.294 40.492 39.000 0.330 0.000 1.323 289 F HN -0.407 nan 8.300 nan 0.000 0.451 290 V N 2.161 122.314 119.914 0.399 0.000 2.357 290 V HA 0.684 4.786 4.120 -0.030 0.000 0.284 290 V C 0.355 176.700 176.094 0.418 0.000 1.018 290 V CA -0.490 61.978 62.300 0.280 0.000 0.841 290 V CB 1.230 33.222 31.823 0.281 0.000 0.991 290 V HN 1.127 nan 8.190 nan 0.000 0.437 291 G N 5.648 114.616 108.800 0.280 0.000 2.339 291 G HA2 0.599 4.541 3.960 -0.030 0.000 0.287 291 G HA3 0.599 4.541 3.960 -0.030 0.000 0.287 291 G C -0.720 174.294 174.900 0.190 0.000 1.163 291 G CA -0.406 44.862 45.100 0.280 0.000 0.872 291 G HN 0.602 nan 8.290 nan 0.000 0.464 292 L N 2.769 124.144 121.223 0.253 0.000 2.313 292 L HA 0.366 4.688 4.340 -0.030 0.000 0.283 292 L C -0.561 176.459 176.870 0.251 0.000 1.013 292 L CA -1.201 53.810 54.840 0.286 0.000 0.816 292 L CB 1.661 43.910 42.059 0.316 0.000 1.236 292 L HN 0.360 nan 8.230 nan 0.000 0.419 293 N N 2.286 121.136 118.700 0.251 0.000 2.498 293 N HA 0.470 5.192 4.740 -0.030 0.000 0.287 293 N C -1.267 174.442 175.510 0.332 0.000 1.097 293 N CA -0.226 52.968 53.050 0.240 0.000 0.973 293 N CB 1.655 40.288 38.487 0.243 0.000 1.153 293 N HN 0.464 nan 8.380 nan 0.000 0.472 294 Y N 0.897 121.242 120.300 0.074 0.000 2.482 294 Y HA 0.339 4.871 4.550 -0.031 0.000 0.334 294 Y C -1.087 174.748 175.900 -0.109 0.000 1.091 294 Y CA -0.517 57.656 58.100 0.122 0.000 1.027 294 Y CB 0.854 39.436 38.460 0.203 0.000 1.306 294 Y HN 0.597 nan 8.280 nan 0.000 0.446 295 Y N 1.805 121.615 120.300 -0.816 0.000 2.844 295 Y HA 0.294 4.827 4.550 -0.029 0.000 0.256 295 Y C 0.596 176.221 175.900 -0.459 0.000 1.134 295 Y CA 0.535 58.418 58.100 -0.362 0.000 1.209 295 Y CB 0.995 39.385 38.460 -0.117 0.000 1.418 295 Y HN 0.559 nan 8.280 nan 0.000 0.459 296 S N -0.534 114.790 115.700 -0.628 0.000 2.625 296 S HA 0.814 5.266 4.470 -0.030 0.000 0.271 296 S C -0.565 173.867 174.600 -0.281 0.000 1.161 296 S CA -0.299 57.743 58.200 -0.264 0.000 0.820 296 S CB 1.643 64.724 63.200 -0.198 0.000 1.137 296 S HN 0.320 nan 8.310 nan 0.000 0.470 297 G N 0.037 108.698 108.800 -0.231 0.000 2.473 297 G HA2 0.717 4.659 3.960 -0.030 0.000 0.321 297 G HA3 0.717 4.659 3.960 -0.030 0.000 0.321 297 G C -1.565 173.000 174.900 -0.558 0.000 1.200 297 G CA -0.581 44.378 45.100 -0.235 0.000 0.963 297 G HN 0.723 nan 8.290 nan 0.000 0.483 298 H N 0.301 119.322 119.070 -0.082 0.000 2.877 298 H HA 0.279 4.818 4.556 -0.030 0.000 0.347 298 H C -1.200 174.184 175.328 0.094 0.000 1.042 298 H CA -0.563 55.556 56.048 0.119 0.000 1.276 298 H CB 2.386 32.379 29.762 0.385 0.000 1.681 298 H HN 0.391 nan 8.280 nan 0.000 0.521 299 L N 3.659 125.014 121.223 0.219 0.000 2.305 299 L HA 0.400 4.721 4.340 -0.030 0.000 0.281 299 L C -0.335 176.616 176.870 0.134 0.000 1.085 299 L CA -0.273 54.637 54.840 0.117 0.000 0.813 299 L CB 0.947 43.058 42.059 0.085 0.000 1.157 299 L HN 0.446 nan 8.230 nan 0.000 0.436 300 V N 5.494 125.431 119.914 0.039 0.000 2.962 300 V HA 0.802 4.904 4.120 -0.030 0.000 0.313 300 V C -1.253 174.815 176.094 -0.043 0.000 1.099 300 V CA -0.532 61.727 62.300 -0.068 0.000 0.971 300 V CB 2.103 33.804 31.823 -0.203 0.000 1.028 300 V HN 0.954 nan 8.190 nan 0.000 0.430 301 K N 3.977 124.343 120.400 -0.056 0.000 2.512 301 K HA 0.542 4.844 4.320 -0.030 0.000 0.263 301 K C -1.181 175.424 176.600 0.008 0.000 0.966 301 K CA -0.737 55.551 56.287 0.000 0.000 0.851 301 K CB 2.026 34.536 32.500 0.016 0.000 1.395 301 K HN 0.639 nan 8.250 nan 0.000 0.440 302 F N 2.079 121.980 119.950 -0.081 0.000 2.563 302 F HA 0.236 4.745 4.527 -0.031 0.000 0.363 302 F C -0.499 175.257 175.800 -0.075 0.000 1.123 302 F CA 0.787 58.733 58.000 -0.091 0.000 1.307 302 F CB 0.757 39.712 39.000 -0.075 0.000 1.115 302 F HN 0.735 nan 8.300 nan 0.000 0.592 303 D N 7.015 126.811 120.400 -1.006 0.000 2.452 303 D HA 0.267 4.889 4.640 -0.030 0.000 0.226 303 D C -2.421 173.375 176.300 -0.840 0.000 1.366 303 D CA -1.703 51.840 54.000 -0.761 0.000 0.986 303 D CB 1.883 42.477 40.800 -0.344 0.000 1.420 303 D HN 0.139 nan 8.370 nan 0.000 0.583 304 P HA 0.002 nan 4.420 nan 0.000 0.225 304 P C 0.458 177.613 177.300 -0.241 0.000 1.148 304 P CA 0.766 63.592 63.100 -0.456 0.000 0.779 304 P CB 0.494 32.051 31.700 -0.238 0.000 0.780 305 D N -1.219 119.050 120.400 -0.218 0.000 2.277 305 D HA 0.106 4.728 4.640 -0.030 0.000 0.209 305 D C 1.196 177.431 176.300 -0.108 0.000 0.970 305 D CA 0.421 54.346 54.000 -0.124 0.000 0.874 305 D CB -0.149 40.595 40.800 -0.093 0.000 0.982 305 D HN 0.077 nan 8.370 nan 0.000 0.504 310 V N 0.828 120.582 119.914 -0.267 0.000 2.686 310 V HA 0.463 4.565 4.120 -0.030 0.000 0.306 310 V C -0.520 175.455 176.094 -0.199 0.000 1.065 310 V CA -0.745 61.422 62.300 -0.222 0.000 0.894 310 V CB 2.070 33.764 31.823 -0.215 0.000 1.004 310 V HN 0.158 nan 8.190 nan 0.000 0.424 311 S N 3.421 119.008 115.700 -0.189 0.000 2.513 311 S HA 0.775 5.227 4.470 -0.030 0.000 0.299 311 S C -0.725 173.789 174.600 -0.143 0.000 1.087 311 S CA -0.437 57.702 58.200 -0.102 0.000 1.012 311 S CB 1.376 64.550 63.200 -0.043 0.000 1.044 311 S HN 0.432 nan 8.310 nan 0.000 0.485 312 F N 1.582 121.552 119.950 0.034 0.000 2.382 312 F HA 0.519 5.027 4.527 -0.031 0.000 0.331 312 F C 0.568 176.408 175.800 0.067 0.000 1.121 312 F CA -0.333 57.712 58.000 0.075 0.000 1.183 312 F CB 0.888 39.942 39.000 0.090 0.000 1.207 312 F HN 0.287 nan 8.300 nan 0.000 0.555 313 V N 2.408 122.480 119.914 0.263 0.000 2.623 313 V HA 0.409 4.511 4.120 -0.030 0.000 0.304 313 V C -0.598 175.600 176.094 0.174 0.000 1.054 313 V CA -0.629 61.773 62.300 0.171 0.000 0.882 313 V CB 1.550 33.433 31.823 0.100 0.000 1.002 313 V HN 0.849 nan 8.190 nan 0.000 0.424 314 E N 4.698 124.985 120.200 0.144 0.000 2.404 314 E HA 0.434 4.766 4.350 -0.030 0.000 0.261 314 E C -0.251 176.412 176.600 0.105 0.000 1.074 314 E CA -0.282 56.196 56.400 0.130 0.000 0.917 314 E CB 0.818 30.582 29.700 0.106 0.000 0.965 314 E HN 0.747 nan 8.360 nan 0.000 0.433 315 R N 0.911 121.471 120.500 0.100 0.000 2.888 315 R HA 0.270 4.591 4.340 -0.030 0.000 0.264 315 R C 0.432 176.779 176.300 0.079 0.000 1.045 315 R CA 0.085 56.234 56.100 0.082 0.000 0.962 315 R CB 0.851 31.198 30.300 0.079 0.000 1.210 315 R HN 0.732 nan 8.270 nan 0.000 0.479 316 D N 1.164 121.606 120.400 0.069 0.000 1.872 316 D HA 0.046 4.668 4.640 -0.030 0.000 0.274 316 D C 0.615 176.963 176.300 0.080 0.000 1.117 316 D CA 1.136 55.177 54.000 0.068 0.000 0.998 316 D CB -0.640 nan 40.800 nan 0.000 1.521 316 D HN 0.458 nan 8.370 nan 0.000 0.549 317 L N -1.016 120.256 121.223 0.081 0.000 1.129 317 L HA -0.098 4.224 4.340 -0.030 0.000 0.369 317 L C -2.209 174.729 176.870 0.113 0.000 1.005 317 L CA -0.330 54.569 54.840 0.098 0.000 1.201 317 L CB -1.217 40.906 42.059 0.106 0.000 0.072 317 L HN 0.475 nan 8.230 nan 0.000 0.259 318 P HA 0.229 nan 4.420 nan 0.000 0.271 318 P C -0.814 176.602 177.300 0.194 0.000 1.216 318 P CA 0.093 63.285 63.100 0.154 0.000 0.771 318 P CB 0.888 32.686 31.700 0.164 0.000 0.864 319 K N 0.780 121.287 120.400 0.179 0.000 2.295 319 K HA 0.529 4.831 4.320 -0.030 0.000 0.239 319 K C 0.618 177.299 176.600 0.135 0.000 0.991 319 K CA -0.695 55.687 56.287 0.159 0.000 0.845 319 K CB 1.398 33.963 32.500 0.109 0.000 1.197 319 K HN 0.438 nan 8.250 nan 0.000 0.441 320 T N -2.238 112.298 114.554 -0.031 0.000 2.849 320 T HA 0.314 4.646 4.350 -0.030 0.000 0.276 320 T C 1.331 175.830 174.700 -0.335 0.000 0.971 320 T CA -0.403 61.471 62.100 -0.377 0.000 0.949 320 T CB 1.213 69.665 68.868 -0.693 0.000 1.093 320 T HN 0.551 nan 8.240 nan 0.000 0.545 321 A N 0.436 122.979 122.820 -0.461 0.000 2.032 321 A HA -0.065 4.237 4.320 -0.030 0.000 0.221 321 A C 2.204 179.557 177.584 -0.384 0.000 1.165 321 A CA 1.392 53.233 52.037 -0.326 0.000 0.645 321 A CB -0.963 17.846 19.000 -0.317 0.000 0.807 321 A HN 0.780 nan 8.150 nan 0.000 0.453 322 M N -1.865 117.361 119.600 -0.624 0.000 2.562 322 M HA 0.118 4.580 4.480 -0.030 0.000 0.257 322 M C 1.586 177.562 176.300 -0.541 0.000 1.099 322 M CA 1.090 55.920 55.300 -0.783 0.000 1.099 322 M CB -1.071 30.474 32.600 -1.758 0.000 1.427 322 M HN 0.833 nan 8.290 nan 0.000 0.489 323 G N -0.307 108.309 108.800 -0.307 0.000 2.157 323 G HA2 -0.179 3.763 3.960 -0.030 0.000 0.248 323 G HA3 -0.179 3.763 3.960 -0.030 0.000 0.248 323 G C -0.587 174.405 174.900 0.155 0.000 0.979 323 G CA -0.377 44.696 45.100 -0.045 0.000 0.650 323 G HN 0.406 nan 8.290 nan 0.000 0.529 324 W N 2.064 123.360 121.300 -0.007 0.000 2.335 324 W HA 0.569 5.210 4.660 -0.032 0.000 0.306 324 W C 0.580 177.119 176.519 0.032 0.000 1.216 324 W CA -1.676 55.672 57.345 0.006 0.000 1.237 324 W CB 0.075 29.543 29.460 0.013 0.000 1.243 324 W HN 0.247 nan 8.180 nan 0.000 0.493 325 E N 2.883 123.217 120.200 0.223 0.000 2.417 325 E HA 0.054 4.386 4.350 -0.030 0.000 0.261 325 E C -0.074 176.666 176.600 0.233 0.000 1.000 325 E CA 0.106 56.609 56.400 0.172 0.000 0.919 325 E CB 0.690 30.442 29.700 0.086 0.000 0.955 325 E HN 0.253 nan 8.360 nan 0.000 0.455 326 I N 3.817 124.566 120.570 0.299 0.000 2.347 326 I HA 0.029 4.180 4.170 -0.030 0.000 0.294 326 I C -0.370 175.913 176.117 0.277 0.000 1.090 326 I CA -0.234 61.304 61.300 0.397 0.000 1.314 326 I CB 0.456 38.732 38.000 0.461 0.000 1.423 326 I HN 0.244 nan 8.210 nan 0.000 0.503 327 V N 8.506 128.606 119.914 0.310 0.000 2.462 327 V HA 0.176 4.278 4.120 -0.030 0.000 0.257 327 V C -1.782 174.442 176.094 0.216 0.000 0.944 327 V CA -0.900 61.550 62.300 0.250 0.000 0.903 327 V CB 0.909 32.909 31.823 0.296 0.000 1.128 327 V HN 0.560 nan 8.190 nan 0.000 0.486 328 P HA -0.186 nan 4.420 nan 0.000 0.218 328 P C 1.643 178.809 177.300 -0.223 0.000 1.146 328 P CA 1.161 63.937 63.100 -0.539 0.000 0.813 328 P CB 0.295 31.645 31.700 -0.583 0.000 0.778 329 E N -0.380 119.768 120.200 -0.086 0.000 2.338 329 E HA -0.091 4.241 4.350 -0.030 0.000 0.197 329 E C 2.024 178.507 176.600 -0.195 0.000 1.007 329 E CA 1.449 57.806 56.400 -0.073 0.000 0.849 329 E CB -1.448 28.237 29.700 -0.025 0.000 0.774 329 E HN 0.210 nan 8.360 nan 0.000 0.506 330 G N 1.869 110.517 108.800 -0.254 0.000 2.448 330 G HA2 -0.205 3.736 3.960 -0.030 0.000 0.219 330 G HA3 -0.205 3.736 3.960 -0.030 0.000 0.219 330 G C 1.586 176.040 174.900 -0.743 0.000 1.127 330 G CA 0.594 45.383 45.100 -0.518 0.000 0.766 330 G HN 0.344 nan 8.290 nan 0.000 0.552 331 I N -0.875 119.236 120.570 -0.765 0.000 2.546 331 I HA -0.027 4.125 4.170 -0.030 0.000 0.255 331 I C 2.344 178.400 176.117 -0.101 0.000 1.163 331 I CA 0.749 61.755 61.300 -0.489 0.000 1.457 331 I CB 0.031 38.002 38.000 -0.048 0.000 1.092 331 I HN 0.340 nan 8.210 nan 0.000 0.434 332 Y N -0.002 120.206 120.300 -0.153 0.000 2.163 332 Y HA -0.297 4.235 4.550 -0.030 0.000 0.288 332 Y C 2.188 178.039 175.900 -0.081 0.000 1.136 332 Y CA 1.736 59.787 58.100 -0.081 0.000 1.147 332 Y CB -0.804 37.617 38.460 -0.064 0.000 0.987 332 Y HN 0.327 nan 8.280 nan 0.000 0.509 333 W N 0.642 121.711 121.300 -0.385 0.000 2.338 333 W HA -0.243 4.398 4.660 -0.031 0.000 0.304 333 W C 2.074 178.429 176.519 -0.274 0.000 1.212 333 W CA 2.232 59.310 57.345 -0.444 0.000 1.264 333 W CB -0.435 28.667 29.460 -0.597 0.000 1.142 333 W HN 0.228 nan 8.180 nan 0.000 0.512 334 I N 0.201 120.801 120.570 0.050 0.000 2.439 334 I HA -0.200 3.952 4.170 -0.030 0.000 0.251 334 I C 2.172 178.262 176.117 -0.045 0.000 1.139 334 I CA 1.521 62.913 61.300 0.152 0.000 1.438 334 I CB -0.457 37.767 38.000 0.374 0.000 1.085 334 I HN -0.001 nan 8.210 nan 0.000 0.427 335 L N -0.222 120.920 121.223 -0.135 0.000 2.072 335 L HA -0.129 4.193 4.340 -0.030 0.000 0.205 335 L C 2.477 179.188 176.870 -0.265 0.000 1.079 335 L CA 0.858 55.613 54.840 -0.141 0.000 0.752 335 L CB -0.655 41.356 42.059 -0.079 0.000 0.906 335 L HN 0.062 nan 8.230 nan 0.000 0.436 336 K N 0.324 120.453 120.400 -0.452 0.000 2.025 336 K HA -0.187 4.115 4.320 -0.030 0.000 0.207 336 K C 2.096 178.425 176.600 -0.452 0.000 1.049 336 K CA 1.217 57.205 56.287 -0.499 0.000 0.933 336 K CB -0.246 31.814 32.500 -0.733 0.000 0.714 336 K HN 0.027 nan 8.250 nan 0.000 0.438 337 K N 1.245 121.282 120.400 -0.604 0.000 2.063 337 K HA -0.091 4.211 4.320 -0.030 0.000 0.208 337 K C 2.012 178.503 176.600 -0.181 0.000 1.048 337 K CA 0.803 56.782 56.287 -0.512 0.000 0.928 337 K CB -0.509 31.427 32.500 -0.940 0.000 0.713 337 K HN -0.051 nan 8.250 nan 0.000 0.442 338 V N 0.920 120.723 119.914 -0.186 0.000 2.407 338 V HA -0.228 3.874 4.120 -0.030 0.000 0.248 338 V C 2.251 178.216 176.094 -0.214 0.000 1.055 338 V CA 1.897 63.993 62.300 -0.340 0.000 1.049 338 V CB -0.302 31.149 31.823 -0.621 0.000 0.662 338 V HN 0.394 nan 8.190 nan 0.000 0.455 339 K N -0.362 119.918 120.400 -0.199 0.000 2.057 339 K HA -0.205 4.097 4.320 -0.030 0.000 0.206 339 K C 2.031 178.525 176.600 -0.177 0.000 1.050 339 K CA 1.996 58.183 56.287 -0.167 0.000 0.935 339 K CB -0.151 32.257 32.500 -0.154 0.000 0.715 339 K HN 0.629 nan 8.250 nan 0.000 0.439 340 E N 0.291 120.372 120.200 -0.199 0.000 2.077 340 E HA -0.175 4.157 4.350 -0.030 0.000 0.193 340 E C 1.899 178.367 176.600 -0.221 0.000 0.989 340 E CA 1.386 57.672 56.400 -0.191 0.000 0.800 340 E CB 0.123 29.703 29.700 -0.199 0.000 0.746 340 E HN 0.417 nan 8.360 nan 0.000 0.452 341 E N -0.808 119.224 120.200 -0.280 0.000 2.102 341 E HA -0.074 4.258 4.350 -0.030 0.000 0.190 341 E C 0.995 177.142 176.600 -0.755 0.000 0.971 341 E CA 0.796 56.879 56.400 -0.528 0.000 0.821 341 E CB 0.257 29.610 29.700 -0.578 0.000 0.777 341 E HN 0.298 nan 8.360 nan 0.000 0.460 342 Y N -0.853 119.342 120.300 -0.175 0.000 2.425 342 Y HA 0.211 4.742 4.550 -0.031 0.000 0.261 342 Y C 0.272 175.870 175.900 -0.504 0.000 1.084 342 Y CA -0.466 57.399 58.100 -0.392 0.000 1.248 342 Y CB 0.417 38.611 38.460 -0.443 0.000 1.270 342 Y HN -0.124 nan 8.280 nan 0.000 0.524 343 N N 1.208 119.782 118.700 -0.210 0.000 2.705 343 N HA -0.125 4.596 4.740 -0.030 0.000 0.255 343 N C -2.874 172.538 175.510 -0.164 0.000 1.008 343 N CA 0.179 53.129 53.050 -0.167 0.000 0.742 343 N CB -0.445 37.961 38.487 -0.134 0.000 0.906 343 N HN 0.155 nan 8.380 nan 0.000 0.541 344 P HA 0.118 nan 4.420 nan 0.000 0.269 344 P C -1.691 175.652 177.300 0.072 0.000 1.209 344 P CA -0.980 62.133 63.100 0.021 0.000 0.776 344 P CB 0.525 32.292 31.700 0.111 0.000 0.876 345 P HA -0.051 nan 4.420 nan 0.000 0.217 345 P C 0.049 177.418 177.300 0.114 0.000 1.151 345 P CA 1.473 64.642 63.100 0.115 0.000 0.828 345 P CB 0.542 32.328 31.700 0.144 0.000 0.788 346 E N -1.029 119.275 120.200 0.175 0.000 2.340 346 E HA 0.518 4.850 4.350 -0.030 0.000 0.273 346 E C -1.261 175.464 176.600 0.209 0.000 0.891 346 E CA -0.986 55.507 56.400 0.154 0.000 0.757 346 E CB 3.017 32.852 29.700 0.225 0.000 1.231 346 E HN -0.296 nan 8.360 nan 0.000 0.439 347 V N 2.077 122.037 119.914 0.076 0.000 2.735 347 V HA 0.461 4.563 4.120 -0.030 0.000 0.310 347 V C -1.406 174.672 176.094 -0.027 0.000 1.061 347 V CA -0.847 61.539 62.300 0.143 0.000 0.913 347 V CB 1.246 33.120 31.823 0.086 0.000 1.005 347 V HN 0.583 nan 8.190 nan 0.000 0.428 348 Y N 2.628 123.024 120.300 0.161 0.000 2.462 348 Y HA 0.566 5.098 4.550 -0.030 0.000 0.346 348 Y C 0.004 175.999 175.900 0.157 0.000 0.976 348 Y CA -1.139 57.022 58.100 0.102 0.000 1.044 348 Y CB 1.860 40.335 38.460 0.025 0.000 1.230 348 Y HN 0.347 nan 8.280 nan 0.000 0.455 349 I N 3.212 123.976 120.570 0.324 0.000 2.329 349 I HA 0.040 4.192 4.170 -0.030 0.000 0.295 349 I C 1.103 177.365 176.117 0.242 0.000 1.109 349 I CA 0.155 61.620 61.300 0.274 0.000 1.297 349 I CB 0.239 38.426 38.000 0.311 0.000 1.433 349 I HN 0.809 nan 8.210 nan 0.000 0.509 350 T N 2.410 117.061 114.554 0.161 0.000 3.067 350 T HA 0.201 4.533 4.350 -0.030 0.000 0.257 350 T C 0.570 175.297 174.700 0.044 0.000 1.105 350 T CA 0.222 62.318 62.100 -0.007 0.000 1.104 350 T CB 0.329 69.153 68.868 -0.073 0.000 0.925 350 T HN 0.555 nan 8.240 nan 0.000 0.498 351 E N 0.796 121.050 120.200 0.089 0.000 2.354 351 E HA 0.449 4.781 4.350 -0.030 0.000 0.283 351 E C -1.466 175.077 176.600 -0.096 0.000 0.938 351 E CA -0.761 55.708 56.400 0.116 0.000 0.777 351 E CB 1.901 31.737 29.700 0.226 0.000 1.222 351 E HN 0.216 nan 8.360 nan 0.000 0.423 352 N N 1.651 120.265 118.700 -0.143 0.000 2.431 352 N HA 0.597 5.319 4.740 -0.030 0.000 0.275 352 N C -1.287 174.251 175.510 0.047 0.000 1.091 352 N CA -0.199 52.690 53.050 -0.269 0.000 0.922 352 N CB 2.255 40.750 38.487 0.013 0.000 1.666 352 N HN 0.656 nan 8.380 nan 0.000 0.484 353 G N 0.555 109.426 108.800 0.119 0.000 2.320 353 G HA2 0.714 4.656 3.960 -0.030 0.000 0.296 353 G HA3 0.714 4.656 3.960 -0.030 0.000 0.296 353 G C -2.135 172.810 174.900 0.076 0.000 1.306 353 G CA 0.005 45.310 45.100 0.342 0.000 0.836 353 G HN 0.782 nan 8.290 nan 0.000 0.517 354 A N -1.446 121.328 122.820 -0.076 0.000 2.606 354 A HA 1.009 5.311 4.320 -0.030 0.000 0.293 354 A C -0.414 176.630 177.584 -0.900 0.000 1.082 354 A CA 0.251 51.923 52.037 -0.609 0.000 0.685 354 A CB 1.303 19.620 19.000 -1.138 0.000 1.284 354 A HN 2.466 nan 8.150 nan 0.000 0.408 355 A N 0.705 122.667 122.820 -1.430 0.000 2.292 355 A HA 0.856 5.158 4.320 -0.030 0.000 0.319 355 A C -1.102 175.837 177.584 -1.074 0.000 1.206 355 A CA -0.175 51.104 52.037 -1.264 0.000 0.835 355 A CB -0.018 18.134 19.000 -1.414 0.000 1.164 355 A HN 0.852 nan 8.150 nan 0.000 0.505 356 F N 0.112 119.884 119.950 -0.297 0.000 2.613 356 F HA 0.307 4.816 4.527 -0.030 0.000 0.314 356 F C -0.278 175.456 175.800 -0.110 0.000 1.075 356 F CA -0.892 57.005 58.000 -0.171 0.000 0.945 356 F CB 1.763 40.697 39.000 -0.110 0.000 1.310 356 F HN 0.534 nan 8.300 nan 0.000 0.467 357 D N 2.271 122.758 120.400 0.145 0.000 2.398 357 D HA 0.047 4.669 4.640 -0.030 0.000 0.250 357 D C -0.720 175.644 176.300 0.106 0.000 1.287 357 D CA 0.298 54.351 54.000 0.088 0.000 0.992 357 D CB 0.161 41.001 40.800 0.065 0.000 1.071 357 D HN 0.331 nan 8.370 nan 0.000 0.514 358 D N 1.136 121.614 120.400 0.131 0.000 2.255 358 D HA 0.256 4.877 4.640 -0.030 0.000 0.249 358 D C 0.492 176.875 176.300 0.138 0.000 1.078 358 D CA -0.289 53.800 54.000 0.148 0.000 0.896 358 D CB 2.278 43.226 40.800 0.246 0.000 1.194 358 D HN 0.118 nan 8.370 nan 0.000 0.429 359 V N -1.215 118.705 119.914 0.011 0.000 2.841 359 V HA 0.484 4.586 4.120 -0.030 0.000 0.310 359 V C -0.175 175.779 176.094 -0.233 0.000 1.090 359 V CA -1.078 61.179 62.300 -0.072 0.000 0.930 359 V CB 1.603 33.408 31.823 -0.030 0.000 1.014 359 V HN 0.204 nan 8.190 nan 0.000 0.425 360 V N 2.762 122.477 119.914 -0.331 0.000 2.488 360 V HA 0.401 4.503 4.120 -0.030 0.000 0.277 360 V C 0.850 176.817 176.094 -0.213 0.000 1.046 360 V CA 0.270 62.350 62.300 -0.367 0.000 0.986 360 V CB 0.882 32.457 31.823 -0.414 0.000 0.989 360 V HN 1.029 nan 8.190 nan 0.000 0.475 361 S N 2.952 118.523 115.700 -0.214 0.000 2.632 361 S HA 0.179 4.631 4.470 -0.030 0.000 0.267 361 S C 1.309 175.858 174.600 -0.085 0.000 1.276 361 S CA -0.622 57.506 58.200 -0.119 0.000 0.998 361 S CB 0.948 64.086 63.200 -0.103 0.000 0.953 361 S HN 0.865 nan 8.310 nan 0.000 0.547 362 E N 1.165 121.343 120.200 -0.036 0.000 2.147 362 E HA -0.252 4.080 4.350 -0.030 0.000 0.199 362 E C 1.008 177.592 176.600 -0.028 0.000 1.005 362 E CA 1.622 58.006 56.400 -0.027 0.000 0.810 362 E CB -0.278 29.417 29.700 -0.008 0.000 0.736 362 E HN 0.684 nan 8.360 nan 0.000 0.460 363 D N -0.423 119.969 120.400 -0.014 0.000 2.392 363 D HA -0.026 4.596 4.640 -0.030 0.000 0.228 363 D C 1.183 177.457 176.300 -0.044 0.000 1.003 363 D CA 0.830 54.825 54.000 -0.008 0.000 0.917 363 D CB -0.336 40.492 40.800 0.047 0.000 0.890 363 D HN 0.253 nan 8.370 nan 0.000 0.532 364 G N -0.078 108.673 108.800 -0.081 0.000 2.160 364 G HA2 -0.303 3.639 3.960 -0.030 0.000 0.251 364 G HA3 -0.303 3.639 3.960 -0.030 0.000 0.251 364 G C 0.137 174.954 174.900 -0.138 0.000 1.008 364 G CA 0.038 45.076 45.100 -0.103 0.000 0.724 364 G HN 0.410 nan 8.290 nan 0.000 0.514 365 R N -1.076 119.301 120.500 -0.205 0.000 2.873 365 R HA 0.680 5.001 4.340 -0.030 0.000 0.264 365 R C -0.585 175.453 176.300 -0.437 0.000 1.026 365 R CA -0.811 55.120 56.100 -0.282 0.000 1.002 365 R CB 2.018 32.139 30.300 -0.299 0.000 1.174 365 R HN 0.166 nan 8.270 nan 0.000 0.488 366 V N 3.297 122.997 119.914 -0.357 0.000 2.326 366 V HA 0.181 4.283 4.120 -0.030 0.000 0.281 366 V C -0.254 175.709 176.094 -0.217 0.000 1.015 366 V CA -0.697 61.425 62.300 -0.296 0.000 0.823 366 V CB 0.924 32.639 31.823 -0.180 0.000 1.009 366 V HN 0.555 nan 8.190 nan 0.000 0.436 367 H N 4.097 123.156 119.070 -0.018 0.000 2.855 367 H HA 0.181 4.719 4.556 -0.031 0.000 0.238 367 H C 0.088 175.394 175.328 -0.035 0.000 1.847 367 H CA -0.647 55.394 56.048 -0.011 0.000 1.368 367 H CB -0.025 29.725 29.762 -0.020 0.000 1.758 367 H HN 0.735 nan 8.280 nan 0.000 0.546 368 D N 1.030 121.465 120.400 0.058 0.000 2.631 368 D HA -0.030 4.591 4.640 -0.030 0.000 0.227 368 D C 1.162 177.420 176.300 -0.071 0.000 1.146 368 D CA -0.495 53.494 54.000 -0.018 0.000 1.009 368 D CB 0.743 41.551 40.800 0.013 0.000 1.057 368 D HN 0.146 nan 8.370 nan 0.000 0.509 369 Q N 1.820 121.566 119.800 -0.090 0.000 2.224 369 Q HA -0.192 4.130 4.340 -0.030 0.000 0.203 369 Q C 1.271 177.140 176.000 -0.219 0.000 0.970 369 Q CA 1.532 57.252 55.803 -0.138 0.000 0.865 369 Q CB -0.136 28.538 28.738 -0.107 0.000 0.922 369 Q HN 0.534 nan 8.270 nan 0.000 0.445 370 N N -0.362 118.134 118.700 -0.341 0.000 2.142 370 N HA -0.200 4.521 4.740 -0.030 0.000 0.186 370 N C 1.607 176.833 175.510 -0.473 0.000 1.023 370 N CA 1.609 54.297 53.050 -0.604 0.000 0.852 370 N CB -0.584 37.177 38.487 -1.209 0.000 0.998 370 N HN 0.243 nan 8.380 nan 0.000 0.424 371 R N 0.472 120.811 120.500 -0.269 0.000 2.062 371 R HA 0.154 4.476 4.340 -0.030 0.000 0.229 371 R C 2.156 178.481 176.300 0.042 0.000 1.128 371 R CA 0.844 57.035 56.100 0.152 0.000 0.960 371 R CB -0.268 30.149 30.300 0.195 0.000 0.855 371 R HN 0.206 nan 8.270 nan 0.000 0.432 372 I N 1.252 121.712 120.570 -0.183 0.000 2.151 372 I HA -0.334 3.818 4.170 -0.030 0.000 0.243 372 I C 1.610 177.423 176.117 -0.507 0.000 1.080 372 I CA 1.584 62.541 61.300 -0.572 0.000 1.339 372 I CB -0.391 37.205 38.000 -0.674 0.000 1.039 372 I HN 0.234 nan 8.210 nan 0.000 0.409 373 D N -0.232 120.028 120.400 -0.234 0.000 2.144 373 D HA -0.219 4.403 4.640 -0.030 0.000 0.199 373 D C 1.880 178.228 176.300 0.079 0.000 0.984 373 D CA 1.202 55.146 54.000 -0.094 0.000 0.834 373 D CB -0.364 40.404 40.800 -0.053 0.000 0.955 373 D HN 0.375 nan 8.370 nan 0.000 0.465 374 Y N 1.377 121.733 120.300 0.094 0.000 2.089 374 Y HA -0.168 4.364 4.550 -0.031 0.000 0.282 374 Y C 2.144 178.266 175.900 0.370 0.000 1.139 374 Y CA 1.469 59.747 58.100 0.297 0.000 1.123 374 Y CB -0.488 38.201 38.460 0.382 0.000 0.980 374 Y HN -0.093 nan 8.280 nan 0.000 0.493 375 L N 0.239 121.748 121.223 0.477 0.000 2.042 375 L HA -0.263 4.059 4.340 -0.030 0.000 0.210 375 L C 2.607 179.723 176.870 0.410 0.000 1.076 375 L CA 1.917 57.044 54.840 0.479 0.000 0.749 375 L CB -0.646 41.689 42.059 0.461 0.000 0.893 375 L HN 0.199 nan 8.230 nan 0.000 0.432 376 K N 0.166 120.681 120.400 0.191 0.000 2.032 376 K HA -0.206 4.095 4.320 -0.030 0.000 0.209 376 K C 2.173 178.917 176.600 0.241 0.000 1.048 376 K CA 1.557 58.026 56.287 0.302 0.000 0.927 376 K CB -0.148 32.410 32.500 0.097 0.000 0.712 376 K HN 0.290 nan 8.250 nan 0.000 0.441 377 A N 0.177 123.078 122.820 0.134 0.000 1.933 377 A HA -0.178 4.124 4.320 -0.030 0.000 0.218 377 A C 1.718 179.306 177.584 0.008 0.000 1.175 377 A CA 1.696 53.751 52.037 0.030 0.000 0.628 377 A CB -0.735 18.225 19.000 -0.066 0.000 0.814 377 A HN 0.404 nan 8.150 nan 0.000 0.444 378 H N -0.476 118.646 119.070 0.087 0.000 2.333 378 H HA 0.072 4.609 4.556 -0.031 0.000 0.302 378 H C 1.886 177.366 175.328 0.253 0.000 1.075 378 H CA 1.730 57.875 56.048 0.163 0.000 1.348 378 H CB -0.217 29.657 29.762 0.186 0.000 1.393 378 H HN 0.425 nan 8.280 nan 0.000 0.509 379 I N 0.205 120.996 120.570 0.369 0.000 2.335 379 I HA -0.240 3.912 4.170 -0.030 0.000 0.251 379 I C 2.580 178.949 176.117 0.420 0.000 1.129 379 I CA 1.315 62.792 61.300 0.295 0.000 1.402 379 I CB -0.382 37.763 38.000 0.240 0.000 1.069 379 I HN 0.385 nan 8.210 nan 0.000 0.424 380 G N -0.307 108.668 108.800 0.292 0.000 2.404 380 G HA2 -0.195 3.747 3.960 -0.030 0.000 0.215 380 G HA3 -0.195 3.747 3.960 -0.030 0.000 0.215 380 G C 1.587 176.629 174.900 0.237 0.000 1.174 380 G CA 0.238 45.463 45.100 0.208 0.000 0.780 380 G HN 0.253 nan 8.290 nan 0.000 0.537 381 Q N 0.456 120.362 119.800 0.178 0.000 2.167 381 Q HA 0.055 4.377 4.340 -0.030 0.000 0.202 381 Q C 2.910 179.054 176.000 0.241 0.000 0.970 381 Q CA 1.253 57.146 55.803 0.150 0.000 0.855 381 Q CB -0.517 28.259 28.738 0.063 0.000 0.911 381 Q HN 0.453 nan 8.270 nan 0.000 0.438 382 A N -0.365 122.632 122.820 0.295 0.000 1.969 382 A HA -0.165 4.137 4.320 -0.030 0.000 0.218 382 A C 1.861 179.584 177.584 0.233 0.000 1.169 382 A CA 1.033 53.257 52.037 0.312 0.000 0.635 382 A CB -0.942 18.316 19.000 0.429 0.000 0.810 382 A HN 0.534 nan 8.150 nan 0.000 0.445 383 W N 1.009 122.305 121.300 -0.005 0.000 2.335 383 W HA -0.226 4.423 4.660 -0.019 0.000 0.311 383 W C 2.196 178.587 176.519 -0.214 0.000 1.213 383 W CA 2.307 59.414 57.345 -0.397 0.000 1.274 383 W CB -0.085 29.068 29.460 -0.512 0.000 1.148 383 W HN 0.274 nan 8.180 nan 0.000 0.498 384 K N 0.186 120.650 120.400 0.108 0.000 2.063 384 K HA -0.230 4.071 4.320 -0.030 0.000 0.208 384 K C 2.114 178.679 176.600 -0.059 0.000 1.048 384 K CA 1.834 58.096 56.287 -0.043 0.000 0.928 384 K CB -0.539 31.997 32.500 0.059 0.000 0.713 384 K HN 0.196 nan 8.250 nan 0.000 0.442 385 A N 1.368 124.245 122.820 0.095 0.000 1.877 385 A HA -0.146 4.155 4.320 -0.030 0.000 0.216 385 A C 2.084 179.602 177.584 -0.110 0.000 1.186 385 A CA 1.586 53.658 52.037 0.058 0.000 0.620 385 A CB -0.592 18.436 19.000 0.047 0.000 0.822 385 A HN 0.359 nan 8.150 nan 0.000 0.443 386 I N -0.191 120.260 120.570 -0.198 0.000 2.208 386 I HA -0.305 3.847 4.170 -0.030 0.000 0.245 386 I C 2.429 178.338 176.117 -0.347 0.000 1.097 386 I CA 1.249 62.389 61.300 -0.267 0.000 1.363 386 I CB -0.354 37.433 38.000 -0.355 0.000 1.051 386 I HN 0.329 nan 8.210 nan 0.000 0.413 387 Q N 0.854 120.342 119.800 -0.519 0.000 2.291 387 Q HA -0.177 4.145 4.340 -0.030 0.000 0.206 387 Q C 1.218 177.065 176.000 -0.255 0.000 0.976 387 Q CA 1.247 56.755 55.803 -0.492 0.000 0.875 387 Q CB -0.407 27.911 28.738 -0.699 0.000 0.927 387 Q HN 0.646 nan 8.270 nan 0.000 0.450 388 E N -0.618 119.477 120.200 -0.175 0.000 2.451 388 E HA 0.299 4.631 4.350 -0.030 0.000 0.194 388 E C 0.412 176.947 176.600 -0.108 0.000 1.027 388 E CA 0.208 56.547 56.400 -0.102 0.000 0.914 388 E CB 0.359 30.043 29.700 -0.027 0.000 1.054 388 E HN 0.363 nan 8.360 nan 0.000 0.461 389 G N 1.207 109.931 108.800 -0.127 0.000 2.136 389 G HA2 -0.278 3.664 3.960 -0.030 0.000 0.242 389 G HA3 -0.278 3.664 3.960 -0.030 0.000 0.242 389 G C 0.372 175.217 174.900 -0.093 0.000 0.989 389 G CA -0.047 44.990 45.100 -0.104 0.000 0.682 389 G HN 0.210 nan 8.290 nan 0.000 0.522 390 V N 2.267 122.120 119.914 -0.101 0.000 2.521 390 V HA 0.279 4.381 4.120 -0.030 0.000 0.286 390 V C -0.699 175.362 176.094 -0.055 0.000 1.034 390 V CA -0.333 61.916 62.300 -0.084 0.000 1.045 390 V CB 1.171 32.939 31.823 -0.091 0.000 0.974 390 V HN 0.260 nan 8.190 nan 0.000 0.480 391 P HA 0.094 nan 4.420 nan 0.000 0.232 391 P C -0.368 176.913 177.300 -0.031 0.000 1.738 391 P CA -0.321 62.764 63.100 -0.025 0.000 0.948 391 P CB 0.043 31.736 31.700 -0.011 0.000 1.943 392 L N 1.725 122.949 121.223 0.002 0.000 2.369 392 L HA 0.107 4.429 4.340 -0.030 0.000 0.279 392 L C 1.228 178.108 176.870 0.017 0.000 1.108 392 L CA 0.653 55.511 54.840 0.030 0.000 0.852 392 L CB 0.458 42.617 42.059 0.166 0.000 1.169 392 L HN -0.123 nan 8.230 nan 0.000 0.452 393 K N 3.761 123.908 120.400 -0.421 0.000 2.354 393 K HA 0.465 4.767 4.320 -0.030 0.000 0.194 393 K C 0.488 176.412 176.600 -1.126 0.000 1.045 393 K CA 0.535 56.415 56.287 -0.677 0.000 1.026 393 K CB 0.800 32.754 32.500 -0.909 0.000 0.866 393 K HN 0.752 nan 8.250 nan 0.000 0.530 394 G N 0.127 108.201 108.800 -1.209 0.000 2.523 394 G HA2 0.391 4.333 3.960 -0.030 0.000 0.291 394 G HA3 0.391 4.333 3.960 -0.030 0.000 0.291 394 G C -2.323 172.288 174.900 -0.483 0.000 1.450 394 G CA -0.636 43.734 45.100 -1.216 0.000 0.790 394 G HN -0.001 nan 8.290 nan 0.000 0.496 395 Y N 0.050 119.983 120.300 -0.611 0.000 2.401 395 Y HA 0.729 5.263 4.550 -0.026 0.000 0.330 395 Y C -2.009 173.843 175.900 -0.080 0.000 1.071 395 Y CA -1.608 56.438 58.100 -0.090 0.000 1.049 395 Y CB 1.542 40.029 38.460 0.045 0.000 1.239 395 Y HN 0.454 nan 8.280 nan 0.000 0.437 396 F N 5.555 125.325 119.950 -0.300 0.000 2.467 396 F HA 0.567 5.078 4.527 -0.027 0.000 0.336 396 F C -0.434 175.192 175.800 -0.289 0.000 1.123 396 F CA -1.186 56.722 58.000 -0.152 0.000 0.964 396 F CB 1.682 40.625 39.000 -0.095 0.000 1.136 396 F HN 0.210 nan 8.300 nan 0.000 0.447 397 V N 3.653 123.566 119.914 -0.001 0.000 2.488 397 V HA -0.017 4.085 4.120 -0.030 0.000 0.277 397 V C -0.344 175.836 176.094 0.145 0.000 1.046 397 V CA -0.640 61.649 62.300 -0.019 0.000 0.986 397 V CB 0.838 32.539 31.823 -0.204 0.000 0.989 397 V HN 0.734 nan 8.190 nan 0.000 0.475 398 W N 5.787 127.135 121.300 0.081 0.000 2.332 398 W HA 0.565 5.207 4.660 -0.030 0.000 0.306 398 W C -0.048 176.600 176.519 0.215 0.000 1.149 398 W CA -0.047 57.382 57.345 0.141 0.000 1.271 398 W CB 1.555 31.129 29.460 0.190 0.000 1.243 398 W HN 0.624 nan 8.180 nan 0.000 0.459 399 S N 4.231 119.789 115.700 -0.236 0.000 2.667 399 S HA 0.293 4.745 4.470 -0.030 0.000 0.292 399 S C 0.426 174.847 174.600 -0.298 0.000 1.126 399 S CA -0.709 57.076 58.200 -0.691 0.000 0.881 399 S CB 1.464 63.771 63.200 -1.489 0.000 1.132 399 S HN 0.519 nan 8.310 nan 0.000 0.492 400 L N 2.421 123.495 121.223 -0.248 0.000 2.013 400 L HA 0.260 4.581 4.340 -0.030 0.000 0.212 400 L C -0.080 176.714 176.870 -0.127 0.000 1.073 400 L CA 2.013 56.781 54.840 -0.120 0.000 0.753 400 L CB -0.472 41.546 42.059 -0.067 0.000 0.890 400 L HN 0.639 nan 8.230 nan 0.000 0.432 401 L N -0.382 120.735 121.223 -0.175 0.000 2.370 401 L HA 0.376 4.697 4.340 -0.030 0.000 0.266 401 L C -0.583 176.222 176.870 -0.109 0.000 1.002 401 L CA -1.294 53.476 54.840 -0.117 0.000 0.818 401 L CB 1.349 43.362 42.059 -0.077 0.000 1.325 401 L HN -0.151 nan 8.230 nan 0.000 0.418 402 D N 2.147 122.503 120.400 -0.072 0.000 2.506 402 D HA 0.168 4.790 4.640 -0.030 0.000 0.234 402 D C -0.389 175.987 176.300 0.126 0.000 1.143 402 D CA 0.783 54.781 54.000 -0.002 0.000 0.871 402 D CB 0.507 41.223 40.800 -0.140 0.000 1.190 402 D HN 0.694 nan 8.370 nan 0.000 0.459 403 N N -0.605 118.220 118.700 0.208 0.000 3.378 403 N HA 0.210 4.931 4.740 -0.030 0.000 0.294 403 N C -1.457 174.107 175.510 0.090 0.000 1.544 403 N CA -0.902 52.277 53.050 0.216 0.000 0.872 403 N CB 0.118 38.622 38.487 0.029 0.000 1.670 403 N HN 0.202 nan 8.380 nan 0.000 0.551 404 F N 0.977 120.750 119.950 -0.295 0.000 2.468 404 F HA 0.308 4.817 4.527 -0.030 0.000 0.356 404 F C 0.691 176.057 175.800 -0.724 0.000 1.167 404 F CA -0.373 57.149 58.000 -0.797 0.000 1.135 404 F CB 0.386 38.892 39.000 -0.823 0.000 1.197 404 F HN 0.632 nan 8.300 nan 0.000 0.569 405 E N 7.216 126.889 120.200 -0.878 0.000 2.392 405 E HA 0.158 4.490 4.350 -0.030 0.000 0.307 405 E C -0.190 175.985 176.600 -0.709 0.000 1.505 405 E CA 0.010 56.024 56.400 -0.643 0.000 1.716 405 E CB -0.579 29.027 29.700 -0.156 0.000 1.450 405 E HN 0.732 nan 8.360 nan 0.000 0.484 406 W N 0.427 121.081 121.300 -1.077 0.000 2.152 406 W HA -0.471 4.171 4.660 -0.031 0.000 0.285 406 W C 1.801 178.089 176.519 -0.386 0.000 1.275 406 W CA 0.689 57.530 57.345 -0.841 0.000 1.220 406 W CB -1.676 27.518 29.460 -0.444 0.000 0.889 406 W HN 0.277 nan 8.180 nan 0.000 0.529 407 A N 0.091 123.192 122.820 0.468 0.000 2.125 407 A HA -0.149 4.153 4.320 -0.030 0.000 0.219 407 A C 1.582 179.260 177.584 0.157 0.000 1.156 407 A CA 1.981 54.273 52.037 0.424 0.000 0.671 407 A CB -0.574 18.731 19.000 0.509 0.000 0.794 407 A HN 0.478 nan 8.150 nan 0.000 0.459 408 E N -0.599 119.621 120.200 0.032 0.000 2.481 408 E HA 0.190 4.521 4.350 -0.030 0.000 0.195 408 E C 1.527 178.037 176.600 -0.149 0.000 1.047 408 E CA 0.566 56.944 56.400 -0.036 0.000 0.867 408 E CB -0.424 29.261 29.700 -0.024 0.000 0.858 408 E HN 0.632 nan 8.360 nan 0.000 0.513 409 G N 1.418 109.994 108.800 -0.372 0.000 2.582 409 G HA2 -0.358 3.584 3.960 -0.030 0.000 0.288 409 G HA3 -0.358 3.584 3.960 -0.030 0.000 0.288 409 G C 0.400 174.969 174.900 -0.552 0.000 1.247 409 G CA 0.556 45.344 45.100 -0.521 0.000 0.972 409 G HN 0.337 nan 8.290 nan 0.000 0.557 410 Y N 1.729 121.985 120.300 -0.073 0.000 2.490 410 Y HA 0.270 4.802 4.550 -0.031 0.000 0.281 410 Y C 2.922 178.820 175.900 -0.004 0.000 1.174 410 Y CA 1.185 59.230 58.100 -0.091 0.000 1.295 410 Y CB 0.079 38.358 38.460 -0.302 0.000 1.062 410 Y HN 0.598 nan 8.280 nan 0.000 0.522 411 S N -0.665 115.071 115.700 0.060 0.000 2.515 411 S HA -0.013 4.439 4.470 -0.030 0.000 0.231 411 S C 0.518 175.124 174.600 0.010 0.000 0.987 411 S CA 0.343 58.571 58.200 0.047 0.000 0.936 411 S CB -0.059 63.152 63.200 0.019 0.000 0.766 411 S HN 0.003 nan 8.310 nan 0.000 0.528 412 K N 1.709 122.108 120.400 -0.002 0.000 2.413 412 K HA 0.419 4.721 4.320 -0.030 0.000 0.257 412 K C -1.061 175.553 176.600 0.023 0.000 0.946 412 K CA -0.226 56.034 56.287 -0.045 0.000 0.823 412 K CB 1.813 34.282 32.500 -0.051 0.000 1.109 412 K HN 0.239 nan 8.250 nan 0.000 0.427 413 R N 2.539 122.992 120.500 -0.078 0.000 2.288 413 R HA 0.333 4.654 4.340 -0.030 0.000 0.326 413 R C 0.101 176.341 176.300 -0.101 0.000 0.959 413 R CA -0.261 55.827 56.100 -0.020 0.000 0.834 413 R CB 0.466 30.746 30.300 -0.034 0.000 1.157 413 R HN 0.500 nan 8.270 nan 0.000 0.470 414 F N 0.337 120.286 119.950 -0.002 0.000 2.678 414 F HA 0.234 4.742 4.527 -0.031 0.000 0.305 414 F C 1.641 177.427 175.800 -0.024 0.000 1.090 414 F CA -0.313 57.709 58.000 0.036 0.000 1.272 414 F CB 0.843 39.977 39.000 0.223 0.000 1.060 414 F HN 0.589 nan 8.300 nan 0.000 0.576 415 G N 0.906 109.754 108.800 0.080 0.000 2.569 415 G HA2 0.293 4.235 3.960 -0.030 0.000 0.249 415 G HA3 0.293 4.235 3.960 -0.030 0.000 0.249 415 G C 0.960 175.874 174.900 0.024 0.000 1.216 415 G CA -0.353 44.744 45.100 -0.004 0.000 0.845 415 G HN 0.414 nan 8.290 nan 0.000 0.568 416 I N -1.591 118.978 120.570 -0.002 0.000 3.860 416 I HA 0.316 4.468 4.170 -0.030 0.000 0.319 416 I C -0.303 175.803 176.117 -0.019 0.000 1.279 416 I CA -0.145 61.164 61.300 0.015 0.000 1.220 416 I CB 0.261 38.275 38.000 0.023 0.000 1.027 416 I HN 0.013 nan 8.210 nan 0.000 0.428 417 V N 1.442 121.338 119.914 -0.029 0.000 2.444 417 V HA 0.297 4.399 4.120 -0.030 0.000 0.294 417 V C -0.792 175.301 176.094 -0.001 0.000 1.022 417 V CA -0.709 61.573 62.300 -0.031 0.000 0.850 417 V CB 1.357 33.148 31.823 -0.054 0.000 0.992 417 V HN 0.196 nan 8.190 nan 0.000 0.426 418 Y N 4.929 125.169 120.300 -0.100 0.000 2.346 418 Y HA 0.517 5.048 4.550 -0.031 0.000 0.330 418 Y C -0.127 175.672 175.900 -0.169 0.000 1.178 418 Y CA -0.003 58.025 58.100 -0.119 0.000 1.331 418 Y CB 1.285 39.680 38.460 -0.108 0.000 1.253 418 Y HN 0.395 nan 8.280 nan 0.000 0.529 419 V N 6.468 126.004 119.914 -0.631 0.000 2.407 419 V HA 0.151 4.253 4.120 -0.030 0.000 0.291 419 V C -0.753 174.794 176.094 -0.913 0.000 1.018 419 V CA -1.076 60.863 62.300 -0.602 0.000 0.842 419 V CB 1.413 32.875 31.823 -0.602 0.000 0.996 419 V HN 0.730 nan 8.190 nan 0.000 0.426 420 D N 3.690 123.891 120.400 -0.332 0.000 2.365 420 D HA 0.157 4.779 4.640 -0.030 0.000 0.237 420 D C 0.429 176.575 176.300 -0.257 0.000 1.190 420 D CA -0.067 53.833 54.000 -0.168 0.000 0.867 420 D CB 0.961 41.804 40.800 0.071 0.000 1.050 420 D HN 0.481 nan 8.370 nan 0.000 0.491 421 Y N 1.719 121.967 120.300 -0.086 0.000 2.439 421 Y HA -0.162 4.370 4.550 -0.030 0.000 0.292 421 Y C 2.644 178.487 175.900 -0.095 0.000 1.130 421 Y CA 0.942 58.960 58.100 -0.136 0.000 1.254 421 Y CB -0.458 37.859 38.460 -0.238 0.000 1.000 421 Y HN 0.432 nan 8.280 nan 0.000 0.554 422 S N -1.160 114.579 115.700 0.066 0.000 2.382 422 S HA -0.168 4.284 4.470 -0.030 0.000 0.228 422 S C 1.794 176.404 174.600 0.015 0.000 1.027 422 S CA 1.661 59.881 58.200 0.034 0.000 0.991 422 S CB -0.986 62.232 63.200 0.030 0.000 0.823 422 S HN 0.554 nan 8.310 nan 0.000 0.469 423 T N -3.401 111.156 114.554 0.005 0.000 2.985 423 T HA 0.275 4.607 4.350 -0.030 0.000 0.254 423 T C 0.443 175.136 174.700 -0.011 0.000 1.021 423 T CA 0.066 62.164 62.100 -0.004 0.000 0.957 423 T CB 0.056 68.920 68.868 -0.007 0.000 1.047 423 T HN 0.148 nan 8.240 nan 0.000 0.511 424 Q N 0.405 120.194 119.800 -0.018 0.000 2.460 424 Q HA -0.153 4.169 4.340 -0.030 0.000 0.248 424 Q C 0.159 176.135 176.000 -0.040 0.000 0.847 424 Q CA 1.018 56.805 55.803 -0.025 0.000 1.214 424 Q CB -2.326 26.412 28.738 -0.000 0.000 1.523 424 Q HN 0.696 nan 8.270 nan 0.000 0.602 425 K N 0.932 121.310 120.400 -0.037 0.000 2.412 425 K HA 0.295 4.596 4.320 -0.030 0.000 0.281 425 K C -0.029 176.557 176.600 -0.024 0.000 1.027 425 K CA -0.087 56.185 56.287 -0.026 0.000 0.989 425 K CB 0.414 32.907 32.500 -0.012 0.000 0.935 425 K HN 0.160 nan 8.250 nan 0.000 0.475 426 R N 3.154 123.640 120.500 -0.023 0.000 2.308 426 R HA 0.474 4.796 4.340 -0.030 0.000 0.305 426 R C -0.296 176.007 176.300 0.004 0.000 1.053 426 R CA -0.238 55.853 56.100 -0.015 0.000 0.957 426 R CB 0.555 30.836 30.300 -0.032 0.000 1.022 426 R HN 0.669 nan 8.270 nan 0.000 0.461 427 I N 3.240 123.831 120.570 0.036 0.000 2.466 427 I HA 0.202 4.354 4.170 -0.030 0.000 0.279 427 I C -0.397 175.714 176.117 -0.010 0.000 1.033 427 I CA -1.078 60.227 61.300 0.008 0.000 1.123 427 I CB 1.774 39.753 38.000 -0.035 0.000 1.237 427 I HN 0.200 nan 8.210 nan 0.000 0.460 428 V N 6.816 126.691 119.914 -0.066 0.000 2.644 428 V HA -0.066 4.036 4.120 -0.030 0.000 0.305 428 V C 0.776 176.752 176.094 -0.197 0.000 1.053 428 V CA 0.307 62.483 62.300 -0.206 0.000 1.186 428 V CB -0.179 31.377 31.823 -0.444 0.000 0.895 428 V HN 0.661 nan 8.190 nan 0.000 0.490 429 K N 3.333 123.636 120.400 -0.161 0.000 2.098 429 K HA 0.244 4.546 4.320 -0.030 0.000 0.244 429 K C 0.612 177.186 176.600 -0.042 0.000 1.014 429 K CA -0.808 55.445 56.287 -0.057 0.000 0.917 429 K CB 0.571 33.080 32.500 0.015 0.000 1.072 429 K HN 0.515 nan 8.250 nan 0.000 0.477 430 D N 0.610 121.088 120.400 0.129 0.000 2.123 430 D HA -0.178 4.444 4.640 -0.030 0.000 0.196 430 D C 1.897 178.353 176.300 0.259 0.000 0.992 430 D CA 1.800 55.973 54.000 0.288 0.000 0.833 430 D CB -0.356 40.605 40.800 0.268 0.000 0.954 430 D HN 0.572 nan 8.370 nan 0.000 0.455 431 S N 0.042 115.844 115.700 0.170 0.000 2.380 431 S HA -0.184 4.267 4.470 -0.030 0.000 0.229 431 S C 2.298 177.070 174.600 0.287 0.000 1.043 431 S CA 1.532 59.873 58.200 0.236 0.000 1.038 431 S CB -1.231 62.058 63.200 0.149 0.000 0.872 431 S HN 0.304 nan 8.310 nan 0.000 0.456 432 G N 0.604 109.450 108.800 0.076 0.000 2.446 432 G HA2 -0.180 3.762 3.960 -0.030 0.000 0.217 432 G HA3 -0.180 3.762 3.960 -0.030 0.000 0.217 432 G C 1.218 176.134 174.900 0.027 0.000 1.168 432 G CA 1.118 46.200 45.100 -0.030 0.000 0.771 432 G HN 0.603 nan 8.290 nan 0.000 0.551 433 Y N -1.114 119.296 120.300 0.184 0.000 2.200 433 Y HA 0.014 4.545 4.550 -0.031 0.000 0.290 433 Y C 2.455 178.451 175.900 0.159 0.000 1.137 433 Y CA 0.446 58.628 58.100 0.137 0.000 1.163 433 Y CB -0.861 37.669 38.460 0.116 0.000 0.988 433 Y HN 0.401 nan 8.280 nan 0.000 0.518 434 W N -0.475 120.948 121.300 0.205 0.000 2.358 434 W HA -0.315 4.329 4.660 -0.025 0.000 0.303 434 W C 2.314 178.891 176.519 0.097 0.000 1.208 434 W CA 1.991 59.414 57.345 0.130 0.000 1.274 434 W CB -0.855 28.685 29.460 0.133 0.000 1.138 434 W HN 0.173 nan 8.180 nan 0.000 0.515 435 Y N 0.739 121.113 120.300 0.123 0.000 2.314 435 Y HA -0.133 4.401 4.550 -0.026 0.000 0.293 435 Y C 2.802 178.534 175.900 -0.280 0.000 1.129 435 Y CA 2.027 60.026 58.100 -0.167 0.000 1.201 435 Y CB -1.047 37.522 38.460 0.182 0.000 0.999 435 Y HN -0.012 nan 8.280 nan 0.000 0.541 436 S N 0.278 115.915 115.700 -0.104 0.000 2.370 436 S HA -0.240 4.212 4.470 -0.030 0.000 0.226 436 S C 1.941 176.363 174.600 -0.296 0.000 1.033 436 S CA 1.854 59.955 58.200 -0.164 0.000 1.011 436 S CB -0.467 62.742 63.200 0.015 0.000 0.852 436 S HN 0.616 nan 8.310 nan 0.000 0.457 437 N N 1.114 119.637 118.700 -0.295 0.000 2.043 437 N HA -0.092 4.630 4.740 -0.030 0.000 0.193 437 N C 1.850 177.026 175.510 -0.557 0.000 1.037 437 N CA 1.611 54.440 53.050 -0.369 0.000 0.851 437 N CB -1.114 37.163 38.487 -0.351 0.000 1.027 437 N HN 0.305 nan 8.380 nan 0.000 0.422 438 V N 1.097 120.505 119.914 -0.843 0.000 2.282 438 V HA -0.216 3.886 4.120 -0.030 0.000 0.249 438 V C 2.492 177.883 176.094 -1.171 0.000 1.057 438 V CA 1.372 63.040 62.300 -1.053 0.000 1.032 438 V CB -0.625 30.393 31.823 -1.341 0.000 0.645 438 V HN 0.074 nan 8.190 nan 0.000 0.447 439 V N 0.206 119.369 119.914 -1.252 0.000 2.255 439 V HA -0.304 3.797 4.120 -0.030 0.000 0.247 439 V C 2.939 178.707 176.094 -0.542 0.000 1.051 439 V CA 2.865 64.515 62.300 -1.083 0.000 1.018 439 V CB -1.377 30.035 31.823 -0.685 0.000 0.641 439 V HN 0.674 nan 8.190 nan 0.000 0.445 440 K N 0.502 120.663 120.400 -0.399 0.000 2.059 440 K HA -0.306 3.996 4.320 -0.030 0.000 0.212 440 K C 1.662 178.147 176.600 -0.191 0.000 1.050 440 K CA 2.461 58.611 56.287 -0.229 0.000 0.927 440 K CB -1.442 30.941 32.500 -0.196 0.000 0.714 440 K HN 0.791 nan 8.250 nan 0.000 0.447 441 N N -0.086 118.461 118.700 -0.255 0.000 2.467 441 N HA -0.053 4.668 4.740 -0.030 0.000 0.184 441 N C 0.170 175.616 175.510 -0.108 0.000 1.106 441 N CA 0.249 53.194 53.050 -0.175 0.000 0.892 441 N CB 0.209 38.573 38.487 -0.204 0.000 0.969 441 N HN 0.486 nan 8.380 nan 0.000 0.454 442 N N 0.502 119.117 118.700 -0.142 0.000 2.727 442 N HA -0.157 4.565 4.740 -0.030 0.000 0.249 442 N C -0.378 175.274 175.510 0.238 0.000 1.048 442 N CA 1.127 54.259 53.050 0.136 0.000 0.714 442 N CB -1.207 37.439 38.487 0.265 0.000 0.959 442 N HN 0.561 nan 8.380 nan 0.000 0.544 443 G N -2.071 106.694 108.800 -0.059 0.000 2.345 443 G HA2 0.333 4.275 3.960 -0.030 0.000 0.285 443 G HA3 0.333 4.275 3.960 -0.030 0.000 0.285 443 G C -1.058 173.760 174.900 -0.138 0.000 1.297 443 G CA -0.399 44.778 45.100 0.128 0.000 0.875 443 G HN 0.213 nan 8.290 nan 0.000 0.506 444 L N 0.000 121.184 121.223 -0.066 0.000 2.949 444 L HA 0.000 4.322 4.340 -0.030 0.000 0.249 444 L CA 0.000 54.777 54.840 -0.105 0.000 0.813 444 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502