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 1w3j_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 VXDGKIGIVF NNGYFEPASE KEEDIRAVRF MHQFNNYPLF DATA SEQUENCE LNPIYRGDYP ELVLEFAREY LPENYKDDMS EIQEKIDFVG LNYYSGHLVK DATA SEQUENCE FDPDAXAKVS 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 0.000 175.400 175.510 -0.183 0.000 1.280 2 N CA 0.000 52.980 53.050 -0.117 0.000 0.885 2 N CB 0.000 38.427 38.487 -0.100 0.000 1.341 3 V N 0.272 120.094 119.914 -0.154 0.000 3.098 3 V HA 0.104 4.206 4.120 -0.030 0.000 0.298 3 V C -0.005 175.890 176.094 -0.332 0.000 1.200 3 V CA 0.302 62.490 62.300 -0.186 0.000 1.321 3 V CB 0.581 32.338 31.823 -0.110 0.000 0.947 3 V HN 0.239 nan 8.190 nan 0.000 0.513 4 K N 2.182 122.338 120.400 -0.406 0.000 2.621 4 K HA 0.406 4.708 4.320 -0.030 0.000 0.233 4 K C -0.782 175.662 176.600 -0.260 0.000 0.972 4 K CA -0.443 55.358 56.287 -0.811 0.000 0.988 4 K CB 1.716 33.364 32.500 -1.421 0.000 1.187 4 K HN 0.670 nan 8.250 nan 0.000 0.471 5 K N 2.612 123.049 120.400 0.062 0.000 2.156 5 K HA 0.444 4.746 4.320 -0.030 0.000 0.271 5 K C -0.688 176.123 176.600 0.351 0.000 0.995 5 K CA -0.501 55.929 56.287 0.239 0.000 0.890 5 K CB 0.368 32.964 32.500 0.159 0.000 1.073 5 K HN 0.294 nan 8.250 nan 0.000 0.454 6 F N 2.969 123.014 119.950 0.158 0.000 2.380 6 F HA 0.444 4.948 4.527 -0.038 0.000 0.319 6 F C -1.411 174.398 175.800 0.016 0.000 1.113 6 F CA -2.090 55.900 58.000 -0.016 0.000 1.056 6 F CB 0.432 39.174 39.000 -0.431 0.000 1.289 6 F HN 0.474 nan 8.300 nan 0.000 0.515 7 P HA 0.134 nan 4.420 nan 0.000 0.269 7 P C -0.606 176.814 177.300 0.200 0.000 1.211 7 P CA 0.055 63.244 63.100 0.149 0.000 0.781 7 P CB 0.105 31.895 31.700 0.150 0.000 0.877 8 E N 0.752 121.036 120.200 0.141 0.000 2.384 8 E HA 0.386 4.717 4.350 -0.030 0.000 0.266 8 E C 1.342 178.024 176.600 0.137 0.000 1.012 8 E CA 0.065 56.545 56.400 0.133 0.000 0.901 8 E CB -0.871 nan 29.700 nan 0.000 0.967 8 E HN 0.893 nan 8.360 nan 0.000 0.435 9 G N 1.140 110.023 108.800 0.138 0.000 2.176 9 G HA2 -0.221 3.720 3.960 -0.030 0.000 0.253 9 G HA3 -0.221 3.720 3.960 -0.030 0.000 0.253 9 G C 0.282 175.229 174.900 0.079 0.000 0.979 9 G CA 0.081 45.242 45.100 0.102 0.000 0.641 9 G HN 1.208 nan 8.290 nan 0.000 0.530 10 F N 0.969 120.895 119.950 -0.039 0.000 2.608 10 F HA 0.465 4.976 4.527 -0.027 0.000 0.380 10 F C 0.649 176.253 175.800 -0.327 0.000 1.083 10 F CA -0.425 57.460 58.000 -0.191 0.000 1.266 10 F CB 0.448 39.320 39.000 -0.212 0.000 1.076 10 F HN 0.076 nan 8.300 nan 0.000 0.574 11 L N 7.888 128.589 121.223 -0.871 0.000 2.261 11 L HA 0.263 4.585 4.340 -0.030 0.000 0.289 11 L C -1.459 174.950 176.870 -0.769 0.000 1.059 11 L CA -0.179 54.305 54.840 -0.593 0.000 0.816 11 L CB 0.119 41.930 42.059 -0.412 0.000 1.191 11 L HN 0.538 nan 8.230 nan 0.000 0.431 12 W N 4.504 125.669 121.300 -0.224 0.000 2.361 12 W HA 0.691 5.337 4.660 -0.024 0.000 0.309 12 W C 0.595 176.983 176.519 -0.219 0.000 1.122 12 W CA -0.446 56.823 57.345 -0.128 0.000 1.208 12 W CB 1.695 31.084 29.460 -0.119 0.000 1.246 12 W HN 0.680 nan 8.180 nan 0.000 0.490 13 G N 1.027 109.766 108.800 -0.102 0.000 2.680 13 G HA2 0.726 4.668 3.960 -0.030 0.000 0.290 13 G HA3 0.726 4.668 3.960 -0.030 0.000 0.290 13 G C -1.330 173.698 174.900 0.213 0.000 1.355 13 G CA -0.950 44.004 45.100 -0.243 0.000 0.903 13 G HN 0.648 nan 8.290 nan 0.000 0.474 14 V N -2.807 117.331 119.914 0.374 0.000 2.864 14 V HA 0.980 5.082 4.120 -0.030 0.000 0.314 14 V C -0.058 176.308 176.094 0.452 0.000 1.073 14 V CA -0.795 61.717 62.300 0.353 0.000 0.956 14 V CB 1.372 33.323 31.823 0.213 0.000 1.023 14 V HN 1.763 nan 8.190 nan 0.000 0.435 15 A N 2.297 125.260 122.820 0.238 0.000 2.414 15 A HA 1.021 5.322 4.320 -0.030 0.000 0.306 15 A C -0.086 177.363 177.584 -0.226 0.000 1.054 15 A CA 0.006 52.118 52.037 0.125 0.000 0.724 15 A CB 1.911 21.064 19.000 0.256 0.000 1.267 15 A HN 1.847 nan 8.150 nan 0.000 0.418 16 T N -1.781 112.670 114.554 -0.171 0.000 2.716 16 T HA 0.904 5.236 4.350 -0.030 0.000 0.286 16 T C -0.407 174.266 174.700 -0.044 0.000 1.052 16 T CA -0.215 61.660 62.100 -0.376 0.000 1.024 16 T CB 1.555 70.322 68.868 -0.168 0.000 1.349 16 T HN 2.173 nan 8.240 nan 0.000 0.525 17 A N 0.468 123.246 122.820 -0.071 0.000 2.449 17 A HA 0.713 5.014 4.320 -0.030 0.000 0.302 17 A C 1.163 178.722 177.584 -0.043 0.000 1.048 17 A CA -0.117 51.786 52.037 -0.225 0.000 0.708 17 A CB 1.398 19.928 19.000 -0.784 0.000 1.274 17 A HN 1.472 nan 8.150 nan 0.000 0.410 18 S N 1.433 117.191 115.700 0.096 0.000 2.369 18 S HA -0.326 4.126 4.470 -0.030 0.000 0.225 18 S C 1.668 176.390 174.600 0.204 0.000 1.043 18 S CA 2.297 60.647 58.200 0.250 0.000 1.074 18 S CB -0.938 62.486 63.200 0.374 0.000 0.962 18 S HN 1.050 nan 8.310 nan 0.000 0.433 19 Y N 2.567 122.924 120.300 0.096 0.000 2.421 19 Y HA 0.004 4.535 4.550 -0.031 0.000 0.292 19 Y C 2.631 178.454 175.900 -0.128 0.000 1.136 19 Y CA 1.505 59.625 58.100 0.035 0.000 1.255 19 Y CB -0.360 38.185 38.460 0.142 0.000 0.991 19 Y HN 0.403 nan 8.280 nan 0.000 0.552 20 Q N -0.563 119.135 119.800 -0.170 0.000 2.311 20 Q HA -0.012 4.310 4.340 -0.030 0.000 0.203 20 Q C 1.882 177.816 176.000 -0.110 0.000 0.954 20 Q CA 1.620 57.266 55.803 -0.261 0.000 0.885 20 Q CB 0.162 28.698 28.738 -0.337 0.000 0.963 20 Q HN 0.753 nan 8.270 nan 0.000 0.471 21 I N -4.196 116.333 120.570 -0.069 0.000 4.244 21 I HA 0.162 4.314 4.170 -0.030 0.000 0.318 21 I C 1.561 177.732 176.117 0.089 0.000 1.282 21 I CA 0.073 61.378 61.300 0.008 0.000 1.276 21 I CB 0.245 38.213 38.000 -0.054 0.000 1.183 21 I HN -0.131 nan 8.210 nan 0.000 0.431 22 E N 2.355 122.605 120.200 0.083 0.000 2.046 22 E HA 0.174 4.506 4.350 -0.030 0.000 0.190 22 E C 1.396 178.045 176.600 0.082 0.000 0.982 22 E CA 0.876 57.392 56.400 0.193 0.000 0.800 22 E CB -0.202 29.627 29.700 0.216 0.000 0.756 22 E HN 0.628 nan 8.360 nan 0.000 0.449 23 G N 0.707 109.458 108.800 -0.083 0.000 2.749 23 G HA2 -0.334 3.608 3.960 -0.030 0.000 0.242 23 G HA3 -0.334 3.608 3.960 -0.030 0.000 0.242 23 G C 0.094 174.896 174.900 -0.162 0.000 1.364 23 G CA -0.096 44.931 45.100 -0.123 0.000 0.888 23 G HN 0.341 nan 8.290 nan 0.000 0.566 24 S N -0.553 115.048 115.700 -0.165 0.000 3.550 24 S HA -0.167 4.285 4.470 -0.030 0.000 0.372 24 S C -0.452 173.917 174.600 -0.385 0.000 0.966 24 S CA 1.392 59.416 58.200 -0.293 0.000 1.229 24 S CB -0.863 62.088 63.200 -0.414 0.000 0.917 24 S HN 1.015 nan 8.310 nan 0.000 0.496 25 P HA -0.003 nan 4.420 nan 0.000 0.219 25 P C 0.971 178.147 177.300 -0.206 0.000 1.150 25 P CA 0.831 63.849 63.100 -0.136 0.000 0.814 25 P CB 0.046 31.771 31.700 0.041 0.000 0.787 26 L N -1.322 119.767 121.223 -0.224 0.000 2.628 26 L HA 0.306 4.628 4.340 -0.030 0.000 0.229 26 L C 1.190 177.953 176.870 -0.178 0.000 1.137 26 L CA -0.580 54.136 54.840 -0.206 0.000 0.909 26 L CB -0.365 41.577 42.059 -0.196 0.000 1.137 26 L HN -0.154 nan 8.230 nan 0.000 0.470 27 A N -0.036 122.627 122.820 -0.262 0.000 2.445 27 A HA 0.116 4.417 4.320 -0.030 0.000 0.242 27 A C 0.561 178.060 177.584 -0.142 0.000 1.075 27 A CA -0.083 51.817 52.037 -0.228 0.000 0.777 27 A CB 0.025 18.782 19.000 -0.405 0.000 1.013 27 A HN 0.508 nan 8.150 nan 0.000 0.493 28 D N 0.437 120.818 120.400 -0.032 0.000 2.708 28 D HA -0.197 4.424 4.640 -0.030 0.000 0.236 28 D C 0.975 177.288 176.300 0.022 0.000 1.146 28 D CA 2.358 56.377 54.000 0.031 0.000 0.662 28 D CB -1.481 39.386 40.800 0.112 0.000 1.059 28 D HN 1.953 nan 8.370 nan 0.000 0.428 29 G N -1.455 107.342 108.800 -0.005 0.000 2.157 29 G HA2 -0.132 3.810 3.960 -0.030 0.000 0.248 29 G HA3 -0.132 3.810 3.960 -0.030 0.000 0.248 29 G C 0.513 175.412 174.900 -0.001 0.000 0.979 29 G CA 0.628 45.730 45.100 0.003 0.000 0.650 29 G HN 1.237 nan 8.290 nan 0.000 0.529 30 A N 0.409 123.216 122.820 -0.022 0.000 2.511 30 A HA 0.640 4.941 4.320 -0.030 0.000 0.242 30 A C 1.270 178.828 177.584 -0.044 0.000 1.069 30 A CA 1.015 53.043 52.037 -0.016 0.000 0.763 30 A CB 0.337 19.308 19.000 -0.047 0.000 1.001 30 A HN 1.799 nan 8.150 nan 0.000 0.498 31 G N 1.462 110.249 108.800 -0.022 0.000 2.569 31 G HA2 0.454 4.396 3.960 -0.030 0.000 0.249 31 G HA3 0.454 4.396 3.960 -0.030 0.000 0.249 31 G C 0.303 175.157 174.900 -0.076 0.000 1.216 31 G CA -0.775 44.296 45.100 -0.048 0.000 0.845 31 G HN 0.763 nan 8.290 nan 0.000 0.568 32 M N 0.825 120.363 119.600 -0.103 0.000 2.245 32 M HA 0.193 4.655 4.480 -0.030 0.000 0.330 32 M C 0.970 177.267 176.300 -0.005 0.000 1.098 32 M CA 0.072 55.280 55.300 -0.154 0.000 1.172 32 M CB 0.937 33.419 32.600 -0.197 0.000 1.467 32 M HN 0.643 nan 8.290 nan 0.000 0.454 33 S N 1.900 117.621 115.700 0.035 0.000 2.718 33 S HA 0.485 4.937 4.470 -0.030 0.000 0.300 33 S C 0.840 175.535 174.600 0.158 0.000 1.117 33 S CA -1.018 57.255 58.200 0.122 0.000 1.002 33 S CB 0.872 64.173 63.200 0.169 0.000 1.092 33 S HN 0.786 nan 8.310 nan 0.000 0.542 34 I N -2.908 117.771 120.570 0.181 0.000 2.614 34 I HA 0.114 4.266 4.170 -0.030 0.000 0.258 34 I C 1.600 177.717 176.117 0.001 0.000 1.189 34 I CA 0.684 62.069 61.300 0.141 0.000 1.462 34 I CB -0.347 37.693 38.000 0.067 0.000 1.092 34 I HN 0.634 nan 8.210 nan 0.000 0.442 35 W N 1.042 122.320 121.300 -0.037 0.000 2.518 35 W HA -0.058 4.584 4.660 -0.029 0.000 0.273 35 W C 2.645 179.087 176.519 -0.127 0.000 1.247 35 W CA 1.429 58.676 57.345 -0.163 0.000 1.288 35 W CB -0.257 28.887 29.460 -0.526 0.000 1.107 35 W HN 0.286 nan 8.180 nan 0.000 0.586 36 H N -0.207 118.851 119.070 -0.019 0.000 2.299 36 H HA -0.176 4.362 4.556 -0.031 0.000 0.302 36 H C 2.429 177.678 175.328 -0.133 0.000 1.078 36 H CA 2.995 59.032 56.048 -0.018 0.000 1.323 36 H CB -0.322 29.363 29.762 -0.128 0.000 1.381 36 H HN -0.009 nan 8.280 nan 0.000 0.498 37 T N -2.102 112.397 114.554 -0.092 0.000 2.812 37 T HA -0.177 4.155 4.350 -0.030 0.000 0.264 37 T C 2.005 176.681 174.700 -0.039 0.000 1.042 37 T CA 1.110 63.090 62.100 -0.201 0.000 1.140 37 T CB -0.872 67.741 68.868 -0.424 0.000 0.870 37 T HN 0.295 nan 8.240 nan 0.000 0.445 38 F N 3.399 123.264 119.950 -0.142 0.000 2.075 38 F HA -0.101 4.408 4.527 -0.031 0.000 0.297 38 F C 2.720 178.508 175.800 -0.021 0.000 1.113 38 F CA 1.835 59.733 58.000 -0.171 0.000 1.218 38 F CB -0.541 38.171 39.000 -0.480 0.000 0.984 38 F HN 0.336 nan 8.300 nan 0.000 0.472 39 S N -1.586 114.239 115.700 0.208 0.000 2.453 39 S HA -0.183 4.268 4.470 -0.030 0.000 0.231 39 S C 1.466 176.137 174.600 0.118 0.000 1.005 39 S CA 1.134 59.489 58.200 0.258 0.000 0.949 39 S CB -0.938 62.594 63.200 0.553 0.000 0.774 39 S HN 0.519 nan 8.310 nan 0.000 0.510 40 H N 1.488 120.483 119.070 -0.125 0.000 2.547 40 H HA 0.316 4.853 4.556 -0.031 0.000 0.266 40 H C -0.076 175.161 175.328 -0.152 0.000 0.988 40 H CA 0.320 56.264 56.048 -0.172 0.000 1.147 40 H CB -0.307 29.276 29.762 -0.298 0.000 1.365 40 H HN 0.319 nan 8.280 nan 0.000 0.589 41 T N 3.091 117.596 114.554 -0.081 0.000 2.743 41 T HA 0.228 4.560 4.350 -0.030 0.000 0.293 41 T C -2.414 172.197 174.700 -0.149 0.000 0.945 41 T CA -1.582 60.440 62.100 -0.130 0.000 1.030 41 T CB 1.410 70.161 68.868 -0.194 0.000 0.912 41 T HN 0.021 nan 8.240 nan 0.000 0.483 42 P HA 0.288 nan 4.420 nan 0.000 0.268 42 P C 1.069 178.312 177.300 -0.094 0.000 1.204 42 P CA 0.631 63.681 63.100 -0.084 0.000 0.768 42 P CB 0.453 32.119 31.700 -0.056 0.000 0.842 43 G N 2.770 111.523 108.800 -0.078 0.000 2.213 43 G HA2 -0.253 3.689 3.960 -0.030 0.000 0.236 43 G HA3 -0.253 3.689 3.960 -0.030 0.000 0.236 43 G C 1.169 176.014 174.900 -0.092 0.000 0.991 43 G CA -0.011 45.050 45.100 -0.066 0.000 0.629 43 G HN 0.469 nan 8.290 nan 0.000 0.517 44 N N -0.189 118.393 118.700 -0.197 0.000 2.336 44 N HA 0.204 4.925 4.740 -0.030 0.000 0.177 44 N C 0.784 176.262 175.510 -0.053 0.000 1.018 44 N CA 1.403 54.257 53.050 -0.328 0.000 0.878 44 N CB 0.312 38.139 38.487 -1.100 0.000 0.997 44 N HN 0.430 nan 8.380 nan 0.000 0.433 45 V N 0.533 120.464 119.914 0.027 0.000 2.628 45 V HA 0.192 4.294 4.120 -0.030 0.000 0.306 45 V C 0.284 176.446 176.094 0.114 0.000 1.045 45 V CA -1.066 61.341 62.300 0.178 0.000 0.905 45 V CB 2.233 34.261 31.823 0.342 0.000 0.997 45 V HN -0.188 nan 8.190 nan 0.000 0.436 46 K N 3.339 123.802 120.400 0.104 0.000 2.524 46 K HA 0.020 4.322 4.320 -0.030 0.000 0.279 46 K C 0.979 177.624 176.600 0.075 0.000 0.993 46 K CA 0.598 56.927 56.287 0.070 0.000 1.030 46 K CB -0.613 31.917 32.500 0.050 0.000 0.891 46 K HN 0.999 nan 8.250 nan 0.000 0.488 47 N N 1.261 119.996 118.700 0.058 0.000 2.713 47 N HA -0.240 4.482 4.740 -0.030 0.000 0.251 47 N C 0.678 176.223 175.510 0.058 0.000 1.117 47 N CA 1.584 54.668 53.050 0.056 0.000 0.770 47 N CB -1.719 36.808 38.487 0.067 0.000 1.137 47 N HN 1.205 nan 8.380 nan 0.000 0.566 48 G N -0.519 108.314 108.800 0.056 0.000 2.179 48 G HA2 -0.319 3.623 3.960 -0.030 0.000 0.257 48 G HA3 -0.319 3.623 3.960 -0.030 0.000 0.257 48 G C -0.251 174.694 174.900 0.075 0.000 1.010 48 G CA 0.527 45.649 45.100 0.037 0.000 0.736 48 G HN 0.526 nan 8.290 nan 0.000 0.513 49 D N 0.582 121.084 120.400 0.169 0.000 2.399 49 D HA 0.525 5.147 4.640 -0.030 0.000 0.241 49 D C 1.163 177.640 176.300 0.295 0.000 1.133 49 D CA 1.290 55.456 54.000 0.277 0.000 0.890 49 D CB 1.214 42.228 40.800 0.357 0.000 1.201 49 D HN 0.581 nan 8.370 nan 0.000 0.432 50 T N -2.777 111.868 114.554 0.151 0.000 2.864 50 T HA 0.602 4.934 4.350 -0.030 0.000 0.289 50 T C 0.766 175.196 174.700 -0.450 0.000 1.082 50 T CA -0.908 61.151 62.100 -0.069 0.000 1.009 50 T CB 1.522 70.358 68.868 -0.055 0.000 1.234 50 T HN 0.171 nan 8.240 nan 0.000 0.526 51 G N -0.154 108.259 108.800 -0.645 0.000 3.440 51 G HA2 0.205 4.147 3.960 -0.030 0.000 0.263 51 G HA3 0.205 4.147 3.960 -0.030 0.000 0.263 51 G C 0.468 175.110 174.900 -0.430 0.000 1.236 51 G CA -0.249 44.283 45.100 -0.946 0.000 0.927 51 G HN 0.719 nan 8.290 nan 0.000 0.530 52 D N 0.140 120.468 120.400 -0.120 0.000 2.149 52 D HA -0.101 4.521 4.640 -0.030 0.000 0.198 52 D C 2.371 178.625 176.300 -0.076 0.000 0.990 52 D CA 0.994 54.988 54.000 -0.010 0.000 0.839 52 D CB 0.408 41.237 40.800 0.048 0.000 0.948 52 D HN 0.287 nan 8.370 nan 0.000 0.460 53 V N -0.528 119.321 119.914 -0.108 0.000 2.996 53 V HA 0.346 4.448 4.120 -0.030 0.000 0.235 53 V C 1.372 177.403 176.094 -0.104 0.000 1.205 53 V CA 0.606 62.846 62.300 -0.099 0.000 1.225 53 V CB -0.187 31.568 31.823 -0.114 0.000 0.995 53 V HN 0.293 nan 8.190 nan 0.000 0.484 54 A N 0.182 122.914 122.820 -0.147 0.000 5.395 54 A HA -0.394 3.908 4.320 -0.030 0.000 0.324 54 A C 1.459 179.043 177.584 -0.001 0.000 1.813 54 A CA 2.030 54.037 52.037 -0.049 0.000 0.714 54 A CB -1.995 16.998 19.000 -0.013 0.000 1.374 54 A HN 0.635 nan 8.150 nan 0.000 0.390 55 C N -0.062 119.310 119.300 0.120 0.000 2.673 55 C HA 0.440 4.882 4.460 -0.030 0.000 0.274 55 C C 1.011 176.085 174.990 0.139 0.000 1.276 55 C CA 0.964 60.087 59.018 0.175 0.000 1.701 55 C CB -1.255 26.590 27.740 0.175 0.000 1.836 55 C HN 1.003 nan 8.230 nan 0.000 0.596 56 D N 0.239 120.707 120.400 0.112 0.000 2.737 56 D HA -0.269 4.353 4.640 -0.030 0.000 0.233 56 D C 0.700 177.116 176.300 0.194 0.000 1.155 56 D CA 1.010 55.084 54.000 0.123 0.000 0.667 56 D CB -1.475 39.370 40.800 0.074 0.000 1.060 56 D HN 0.772 nan 8.370 nan 0.000 0.427 57 H N -1.572 117.595 119.070 0.162 0.000 2.521 57 H HA -0.090 4.447 4.556 -0.031 0.000 0.286 57 H C 1.707 177.274 175.328 0.397 0.000 1.034 57 H CA 1.605 57.797 56.048 0.240 0.000 1.278 57 H CB -0.107 29.791 29.762 0.226 0.000 1.386 57 H HN 0.443 nan 8.280 nan 0.000 0.567 58 Y N 0.516 120.943 120.300 0.210 0.000 2.274 58 Y HA -0.187 4.345 4.550 -0.030 0.000 0.290 58 Y C 1.532 177.552 175.900 0.199 0.000 1.145 58 Y CA 1.741 59.849 58.100 0.013 0.000 1.203 58 Y CB -0.019 38.299 38.460 -0.237 0.000 0.984 58 Y HN 0.359 nan 8.280 nan 0.000 0.533 59 N N -0.617 118.203 118.700 0.200 0.000 2.454 59 N HA 0.059 4.781 4.740 -0.030 0.000 0.177 59 N C 0.911 176.422 175.510 0.001 0.000 1.049 59 N CA 0.503 53.627 53.050 0.124 0.000 0.887 59 N CB 0.073 38.607 38.487 0.079 0.000 1.095 59 N HN 0.338 nan 8.380 nan 0.000 0.446 60 R N 1.045 121.525 120.500 -0.034 0.000 2.466 60 R HA 0.134 4.456 4.340 -0.030 0.000 0.279 60 R C 1.571 177.692 176.300 -0.297 0.000 0.976 60 R CA -0.293 55.699 56.100 -0.180 0.000 1.081 60 R CB -0.097 30.164 30.300 -0.065 0.000 1.215 60 R HN 0.355 nan 8.270 nan 0.000 0.546 61 W N 0.407 121.450 121.300 -0.428 0.000 2.338 61 W HA -0.208 4.434 4.660 -0.031 0.000 0.304 61 W C 1.324 177.651 176.519 -0.319 0.000 1.212 61 W CA 0.968 57.905 57.345 -0.680 0.000 1.264 61 W CB -1.143 27.876 29.460 -0.734 0.000 1.142 61 W HN -0.074 nan 8.180 nan 0.000 0.512 62 K N 1.215 120.977 120.400 -1.065 0.000 1.991 62 K HA -0.278 4.024 4.320 -0.030 0.000 0.212 62 K C 2.127 178.485 176.600 -0.405 0.000 1.049 62 K CA 2.263 58.042 56.287 -0.847 0.000 0.932 62 K CB -1.077 30.734 32.500 -1.148 0.000 0.717 62 K HN 0.487 nan 8.250 nan 0.000 0.441 63 E N -0.007 119.972 120.200 -0.369 0.000 2.049 63 E HA -0.284 4.048 4.350 -0.030 0.000 0.198 63 E C 1.785 178.296 176.600 -0.149 0.000 1.007 63 E CA 2.171 58.442 56.400 -0.215 0.000 0.809 63 E CB -0.366 29.225 29.700 -0.181 0.000 0.749 63 E HN 0.471 nan 8.360 nan 0.000 0.450 64 D N 0.767 121.096 120.400 -0.119 0.000 2.133 64 D HA -0.189 4.432 4.640 -0.030 0.000 0.195 64 D C 2.018 178.246 176.300 -0.120 0.000 0.997 64 D CA 1.135 55.099 54.000 -0.060 0.000 0.840 64 D CB -0.366 40.494 40.800 0.100 0.000 0.947 64 D HN 0.349 nan 8.370 nan 0.000 0.452 65 I N 0.796 121.292 120.570 -0.123 0.000 2.252 65 I HA -0.248 3.904 4.170 -0.030 0.000 0.245 65 I C 1.808 177.858 176.117 -0.112 0.000 1.102 65 I CA 1.282 62.493 61.300 -0.149 0.000 1.385 65 I CB 0.026 37.979 38.000 -0.078 0.000 1.064 65 I HN -0.057 nan 8.210 nan 0.000 0.414 66 E N 0.966 121.101 120.200 -0.107 0.000 2.097 66 E HA -0.265 4.067 4.350 -0.030 0.000 0.196 66 E C 2.185 178.743 176.600 -0.069 0.000 1.000 66 E CA 1.864 58.213 56.400 -0.085 0.000 0.804 66 E CB -0.176 29.465 29.700 -0.099 0.000 0.740 66 E HN 0.571 nan 8.360 nan 0.000 0.454 67 I N 0.827 121.350 120.570 -0.078 0.000 2.208 67 I HA -0.289 3.862 4.170 -0.030 0.000 0.245 67 I C 2.304 178.387 176.117 -0.056 0.000 1.097 67 I CA 1.104 62.366 61.300 -0.064 0.000 1.363 67 I CB -0.381 37.576 38.000 -0.072 0.000 1.051 67 I HN 0.144 nan 8.210 nan 0.000 0.413 68 I N 1.171 121.692 120.570 -0.080 0.000 2.179 68 I HA -0.303 3.849 4.170 -0.030 0.000 0.242 68 I C 2.658 178.762 176.117 -0.020 0.000 1.088 68 I CA 1.871 63.137 61.300 -0.056 0.000 1.357 68 I CB -0.604 37.328 38.000 -0.114 0.000 1.051 68 I HN 0.337 nan 8.210 nan 0.000 0.409 69 E N 1.361 121.544 120.200 -0.028 0.000 2.077 69 E HA -0.224 4.108 4.350 -0.030 0.000 0.193 69 E C 2.034 178.629 176.600 -0.008 0.000 0.989 69 E CA 0.918 57.312 56.400 -0.011 0.000 0.800 69 E CB -0.294 29.398 29.700 -0.013 0.000 0.746 69 E HN 0.240 nan 8.360 nan 0.000 0.452 70 K N 0.575 120.968 120.400 -0.012 0.000 2.211 70 K HA -0.077 4.225 4.320 -0.030 0.000 0.204 70 K C 2.027 178.635 176.600 0.012 0.000 1.047 70 K CA 0.990 57.277 56.287 0.000 0.000 0.935 70 K CB -0.146 32.355 32.500 0.001 0.000 0.728 70 K HN 0.345 nan 8.250 nan 0.000 0.452 71 L N -0.602 120.625 121.223 0.006 0.000 2.558 71 L HA 0.104 4.426 4.340 -0.030 0.000 0.225 71 L C 1.173 178.033 176.870 -0.015 0.000 1.128 71 L CA 0.405 55.252 54.840 0.011 0.000 0.868 71 L CB -0.169 41.905 42.059 0.025 0.000 1.006 71 L HN 0.276 nan 8.230 nan 0.000 0.454 72 G N 0.565 109.359 108.800 -0.010 0.000 2.168 72 G HA2 -0.262 3.679 3.960 -0.030 0.000 0.257 72 G HA3 -0.262 3.679 3.960 -0.030 0.000 0.257 72 G C 0.311 175.203 174.900 -0.012 0.000 0.997 72 G CA 0.176 45.265 45.100 -0.018 0.000 0.708 72 G HN 0.127 nan 8.290 nan 0.000 0.520 73 V N -0.077 119.848 119.914 0.019 0.000 2.655 73 V HA 0.477 4.579 4.120 -0.030 0.000 0.300 73 V C 1.709 177.853 176.094 0.083 0.000 1.044 73 V CA 1.652 63.994 62.300 0.070 0.000 1.095 73 V CB 0.965 32.881 31.823 0.154 0.000 0.952 73 V HN 0.729 nan 8.190 nan 0.000 0.485 74 K N 2.885 123.343 120.400 0.096 0.000 2.356 74 K HA 0.697 4.998 4.320 -0.030 0.000 0.195 74 K C 0.614 177.273 176.600 0.099 0.000 1.037 74 K CA 0.921 57.261 56.287 0.087 0.000 1.014 74 K CB 0.342 32.894 32.500 0.086 0.000 0.815 74 K HN 1.121 nan 8.250 nan 0.000 0.507 75 A N -0.419 122.460 122.820 0.097 0.000 2.515 75 A HA 0.663 4.965 4.320 -0.030 0.000 0.298 75 A C -1.914 175.883 177.584 0.354 0.000 1.059 75 A CA -0.622 51.522 52.037 0.178 0.000 0.698 75 A CB 1.096 20.105 19.000 0.014 0.000 1.289 75 A HN 0.549 nan 8.150 nan 0.000 0.404 76 Y N 1.615 122.099 120.300 0.306 0.000 2.326 76 Y HA 0.582 5.113 4.550 -0.031 0.000 0.329 76 Y C -0.061 176.085 175.900 0.410 0.000 0.973 76 Y CA -0.937 57.365 58.100 0.336 0.000 1.162 76 Y CB 1.277 39.880 38.460 0.239 0.000 1.147 76 Y HN 0.773 nan 8.280 nan 0.000 0.456 77 R N 7.423 127.973 120.500 0.084 0.000 2.202 77 R HA 0.504 4.825 4.340 -0.030 0.000 0.334 77 R C -1.714 174.340 176.300 -0.411 0.000 1.036 77 R CA -0.255 55.696 56.100 -0.249 0.000 0.878 77 R CB 0.132 30.103 30.300 -0.549 0.000 1.067 77 R HN 0.568 nan 8.270 nan 0.000 0.457 78 F N 1.045 120.648 119.950 -0.578 0.000 2.613 78 F HA 0.583 5.092 4.527 -0.031 0.000 0.314 78 F C -0.874 174.789 175.800 -0.230 0.000 1.075 78 F CA -1.180 56.513 58.000 -0.512 0.000 0.945 78 F CB 1.369 39.943 39.000 -0.710 0.000 1.310 78 F HN 0.404 nan 8.300 nan 0.000 0.467 79 S N 2.370 118.052 115.700 -0.030 0.000 2.651 79 S HA 0.775 5.227 4.470 -0.030 0.000 0.291 79 S C -0.871 173.766 174.600 0.060 0.000 1.141 79 S CA -0.732 57.449 58.200 -0.033 0.000 1.027 79 S CB 1.394 64.642 63.200 0.080 0.000 1.043 79 S HN 0.613 nan 8.310 nan 0.000 0.530 80 I N 2.218 122.765 120.570 -0.038 0.000 2.359 80 I HA 0.333 4.485 4.170 -0.030 0.000 0.294 80 I C 0.595 176.840 176.117 0.214 0.000 0.987 80 I CA -0.468 60.716 61.300 -0.194 0.000 1.225 80 I CB 1.376 39.245 38.000 -0.219 0.000 1.366 80 I HN 0.835 nan 8.210 nan 0.000 0.466 81 S N 6.485 122.398 115.700 0.355 0.000 2.423 81 S HA 0.007 4.459 4.470 -0.030 0.000 0.302 81 S C 1.024 175.894 174.600 0.452 0.000 1.143 81 S CA -0.401 58.072 58.200 0.454 0.000 1.080 81 S CB -0.167 63.327 63.200 0.489 0.000 1.081 81 S HN 0.604 nan 8.310 nan 0.000 0.522 82 W N 7.581 128.973 121.300 0.154 0.000 2.290 82 W HA -0.112 4.530 4.660 -0.030 0.000 0.323 82 W C -1.360 175.101 176.519 -0.096 0.000 1.260 82 W CA 1.591 58.786 57.345 -0.249 0.000 1.266 82 W CB -1.755 27.436 29.460 -0.448 0.000 1.149 82 W HN 0.596 nan 8.180 nan 0.000 0.482 83 P HA -0.102 nan 4.420 nan 0.000 0.237 83 P C 1.335 178.731 177.300 0.161 0.000 1.178 83 P CA 1.427 64.598 63.100 0.118 0.000 0.766 83 P CB -0.309 31.416 31.700 0.041 0.000 0.876 84 R N -0.751 119.901 120.500 0.252 0.000 2.153 84 R HA 0.045 4.367 4.340 -0.030 0.000 0.218 84 R C 2.011 178.489 176.300 0.296 0.000 1.072 84 R CA 0.769 57.026 56.100 0.263 0.000 0.990 84 R CB -0.265 30.260 30.300 0.375 0.000 0.889 84 R HN 0.195 nan 8.270 nan 0.000 0.452 85 I N 0.284 121.062 120.570 0.347 0.000 2.429 85 I HA 0.004 4.155 4.170 -0.030 0.000 0.247 85 I C 0.793 177.058 176.117 0.247 0.000 1.099 85 I CA 0.973 62.473 61.300 0.334 0.000 1.422 85 I CB -0.255 38.000 38.000 0.424 0.000 1.112 85 I HN 0.014 nan 8.210 nan 0.000 0.430 86 L N 1.563 122.942 121.223 0.259 0.000 2.401 86 L HA 0.282 4.604 4.340 -0.030 0.000 0.263 86 L C -1.840 175.094 176.870 0.106 0.000 1.004 86 L CA -1.122 53.833 54.840 0.191 0.000 0.881 86 L CB 1.944 44.163 42.059 0.267 0.000 1.219 86 L HN -0.137 nan 8.230 nan 0.000 0.441 87 P HA -0.110 nan 4.420 nan 0.000 0.222 87 P C 0.627 177.892 177.300 -0.057 0.000 1.147 87 P CA 1.005 64.109 63.100 0.006 0.000 0.790 87 P CB 0.339 32.045 31.700 0.010 0.000 0.780 88 E N -1.510 118.649 120.200 -0.069 0.000 2.465 88 E HA 0.208 4.540 4.350 -0.030 0.000 0.195 88 E C 1.601 178.062 176.600 -0.232 0.000 1.028 88 E CA 0.397 56.715 56.400 -0.137 0.000 0.899 88 E CB -0.410 29.226 29.700 -0.107 0.000 1.032 88 E HN 0.176 nan 8.360 nan 0.000 0.468 89 G N 0.863 109.530 108.800 -0.223 0.000 2.458 89 G HA2 -0.289 3.653 3.960 -0.030 0.000 0.237 89 G HA3 -0.289 3.653 3.960 -0.030 0.000 0.237 89 G C 0.739 175.661 174.900 0.038 0.000 1.113 89 G CA 0.871 45.777 45.100 -0.322 0.000 0.655 89 G HN 0.373 nan 8.290 nan 0.000 0.513 90 T N -0.663 113.852 114.554 -0.065 0.000 2.903 90 T HA 0.708 5.040 4.350 -0.030 0.000 0.299 90 T C 0.872 175.578 174.700 0.010 0.000 1.093 90 T CA 1.605 63.709 62.100 0.006 0.000 1.002 90 T CB 1.156 69.945 68.868 -0.131 0.000 1.127 90 T HN 2.153 nan 8.240 nan 0.000 0.488 91 G N 2.026 110.851 108.800 0.042 0.000 2.833 91 G HA2 -0.200 3.742 3.960 -0.030 0.000 0.260 91 G HA3 -0.200 3.742 3.960 -0.030 0.000 0.260 91 G C 0.208 175.128 174.900 0.033 0.000 1.412 91 G CA 0.091 45.206 45.100 0.026 0.000 0.986 91 G HN 0.900 nan 8.290 nan 0.000 0.556 92 R N 0.327 120.841 120.500 0.024 0.000 2.458 92 R HA 0.465 4.786 4.340 -0.030 0.000 0.303 92 R C 0.582 176.913 176.300 0.050 0.000 1.013 92 R CA 0.589 56.707 56.100 0.030 0.000 1.026 92 R CB 0.013 30.326 30.300 0.021 0.000 0.948 92 R HN 1.095 nan 8.270 nan 0.000 0.417 93 V N 4.732 124.677 119.914 0.051 0.000 2.546 93 V HA 0.239 4.341 4.120 -0.030 0.000 0.284 93 V C 0.512 176.652 176.094 0.077 0.000 1.050 93 V CA -0.627 61.715 62.300 0.070 0.000 0.981 93 V CB 1.490 33.343 31.823 0.049 0.000 0.990 93 V HN 0.877 nan 8.190 nan 0.000 0.474 94 N N 3.050 121.815 118.700 0.108 0.000 2.462 94 N HA 0.171 4.893 4.740 -0.030 0.000 0.242 94 N C 0.712 176.300 175.510 0.131 0.000 1.010 94 N CA -0.298 52.818 53.050 0.111 0.000 0.939 94 N CB 1.480 40.040 38.487 0.123 0.000 1.127 94 N HN 0.643 nan 8.380 nan 0.000 0.509 95 Q N 3.430 123.292 119.800 0.102 0.000 2.135 95 Q HA -0.096 4.225 4.340 -0.030 0.000 0.204 95 Q C 0.874 176.955 176.000 0.135 0.000 0.981 95 Q CA 1.746 57.612 55.803 0.106 0.000 0.856 95 Q CB 0.165 28.948 28.738 0.075 0.000 0.902 95 Q HN 0.509 nan 8.270 nan 0.000 0.425 96 K N -0.898 119.579 120.400 0.129 0.000 2.280 96 K HA -0.032 4.269 4.320 -0.030 0.000 0.202 96 K C 1.871 178.592 176.600 0.203 0.000 1.047 96 K CA 1.074 57.446 56.287 0.141 0.000 0.942 96 K CB -0.313 32.258 32.500 0.119 0.000 0.739 96 K HN 0.399 nan 8.250 nan 0.000 0.457 97 G N 1.394 110.341 108.800 0.245 0.000 2.396 97 G HA2 -0.129 3.812 3.960 -0.030 0.000 0.214 97 G HA3 -0.129 3.812 3.960 -0.030 0.000 0.214 97 G C 1.647 176.844 174.900 0.495 0.000 1.166 97 G CA -0.003 45.316 45.100 0.366 0.000 0.793 97 G HN 0.081 nan 8.290 nan 0.000 0.533 98 L N 0.732 122.204 121.223 0.415 0.000 2.042 98 L HA -0.100 4.221 4.340 -0.030 0.000 0.210 98 L C 2.536 179.658 176.870 0.419 0.000 1.076 98 L CA 1.311 56.444 54.840 0.488 0.000 0.749 98 L CB -0.422 41.783 42.059 0.243 0.000 0.893 98 L HN 0.097 nan 8.230 nan 0.000 0.432 99 D N -0.208 120.339 120.400 0.244 0.000 2.104 99 D HA -0.235 4.387 4.640 -0.030 0.000 0.194 99 D C 1.894 178.200 176.300 0.010 0.000 0.994 99 D CA 1.235 55.309 54.000 0.123 0.000 0.830 99 D CB -0.338 40.514 40.800 0.087 0.000 0.959 99 D HN 0.201 nan 8.370 nan 0.000 0.452 100 F N 0.484 120.340 119.950 -0.156 0.000 2.126 100 F HA -0.259 4.250 4.527 -0.030 0.000 0.299 100 F C 1.917 177.372 175.800 -0.576 0.000 1.096 100 F CA 1.378 59.093 58.000 -0.475 0.000 1.255 100 F CB -0.472 38.224 39.000 -0.507 0.000 0.997 100 F HN -0.037 nan 8.300 nan 0.000 0.479 101 Y N -0.195 119.968 120.300 -0.227 0.000 2.365 101 Y HA -0.047 4.485 4.550 -0.031 0.000 0.293 101 Y C 2.416 178.058 175.900 -0.430 0.000 1.119 101 Y CA 0.996 58.838 58.100 -0.429 0.000 1.203 101 Y CB -1.042 37.247 38.460 -0.285 0.000 1.026 101 Y HN 0.023 nan 8.280 nan 0.000 0.549 102 N N 0.539 119.215 118.700 -0.040 0.000 2.104 102 N HA -0.163 4.559 4.740 -0.030 0.000 0.190 102 N C 1.866 177.299 175.510 -0.130 0.000 1.024 102 N CA 1.236 54.299 53.050 0.023 0.000 0.853 102 N CB -0.272 38.331 38.487 0.194 0.000 1.008 102 N HN 0.303 nan 8.380 nan 0.000 0.424 103 R N 0.394 120.718 120.500 -0.293 0.000 2.091 103 R HA 0.013 4.335 4.340 -0.030 0.000 0.238 103 R C 2.286 178.317 176.300 -0.447 0.000 1.136 103 R CA 0.937 56.792 56.100 -0.408 0.000 0.959 103 R CB -0.284 29.588 30.300 -0.713 0.000 0.856 103 R HN 0.228 nan 8.270 nan 0.000 0.437 104 I N 0.108 120.291 120.570 -0.645 0.000 2.179 104 I HA -0.285 3.867 4.170 -0.030 0.000 0.242 104 I C 2.075 178.060 176.117 -0.221 0.000 1.088 104 I CA 1.326 62.355 61.300 -0.452 0.000 1.357 104 I CB -0.140 37.462 38.000 -0.662 0.000 1.051 104 I HN 0.139 nan 8.210 nan 0.000 0.409 105 I N 0.449 120.910 120.570 -0.181 0.000 2.179 105 I HA -0.320 3.832 4.170 -0.030 0.000 0.242 105 I C 2.085 178.208 176.117 0.010 0.000 1.088 105 I CA 1.449 62.727 61.300 -0.036 0.000 1.357 105 I CB -0.441 37.542 38.000 -0.029 0.000 1.051 105 I HN 0.243 nan 8.210 nan 0.000 0.409 106 D N 0.308 120.709 120.400 0.001 0.000 2.097 106 D HA -0.153 4.468 4.640 -0.030 0.000 0.195 106 D C 2.219 178.545 176.300 0.043 0.000 0.989 106 D CA 1.738 55.758 54.000 0.033 0.000 0.827 106 D CB -0.567 40.252 40.800 0.033 0.000 0.966 106 D HN 0.264 nan 8.370 nan 0.000 0.456 107 T N 1.653 116.235 114.554 0.047 0.000 2.720 107 T HA -0.142 4.190 4.350 -0.030 0.000 0.268 107 T C 2.066 176.800 174.700 0.057 0.000 1.037 107 T CA 1.408 63.555 62.100 0.079 0.000 1.144 107 T CB -0.279 68.694 68.868 0.175 0.000 0.864 107 T HN 0.153 nan 8.240 nan 0.000 0.444 108 L N -0.165 121.089 121.223 0.051 0.000 2.141 108 L HA 0.110 4.432 4.340 -0.030 0.000 0.209 108 L C 2.101 179.017 176.870 0.077 0.000 1.094 108 L CA 1.177 56.059 54.840 0.070 0.000 0.763 108 L CB -1.393 40.733 42.059 0.112 0.000 0.908 108 L HN 0.055 nan 8.230 nan 0.000 0.437 109 L N -0.017 121.250 121.223 0.073 0.000 2.056 109 L HA -0.095 4.227 4.340 -0.030 0.000 0.207 109 L C 2.834 179.738 176.870 0.057 0.000 1.078 109 L CA 1.460 56.342 54.840 0.070 0.000 0.749 109 L CB -1.474 40.626 42.059 0.068 0.000 0.901 109 L HN 0.438 nan 8.230 nan 0.000 0.433 110 E N 0.298 120.528 120.200 0.050 0.000 2.114 110 E HA -0.256 4.075 4.350 -0.030 0.000 0.199 110 E C 1.735 178.357 176.600 0.036 0.000 1.008 110 E CA 1.314 57.738 56.400 0.041 0.000 0.810 110 E CB 0.105 29.828 29.700 0.039 0.000 0.739 110 E HN 0.281 nan 8.360 nan 0.000 0.456 111 K N -1.013 119.409 120.400 0.038 0.000 2.458 111 K HA 0.097 4.399 4.320 -0.030 0.000 0.194 111 K C 0.712 177.337 176.600 0.040 0.000 1.024 111 K CA 0.578 56.884 56.287 0.032 0.000 1.108 111 K CB 0.372 32.886 32.500 0.023 0.000 0.846 111 K HN 0.253 nan 8.250 nan 0.000 0.518 112 G N 1.357 110.188 108.800 0.050 0.000 2.225 112 G HA2 -0.280 3.662 3.960 -0.030 0.000 0.267 112 G HA3 -0.280 3.662 3.960 -0.030 0.000 0.267 112 G C -0.073 174.871 174.900 0.074 0.000 1.024 112 G CA 0.164 45.299 45.100 0.058 0.000 0.784 112 G HN 0.296 nan 8.290 nan 0.000 0.507 113 I N 0.966 121.589 120.570 0.087 0.000 2.331 113 I HA 0.304 4.456 4.170 -0.030 0.000 0.292 113 I C 0.642 176.853 176.117 0.157 0.000 0.998 113 I CA -0.533 60.839 61.300 0.121 0.000 1.267 113 I CB 1.636 39.710 38.000 0.124 0.000 1.386 113 I HN -0.033 nan 8.210 nan 0.000 0.476 114 T N 8.195 122.859 114.554 0.183 0.000 2.737 114 T HA 0.219 4.551 4.350 -0.030 0.000 0.296 114 T C -2.322 172.562 174.700 0.306 0.000 0.922 114 T CA -1.003 61.226 62.100 0.215 0.000 1.079 114 T CB 0.428 69.431 68.868 0.225 0.000 0.892 114 T HN 0.375 nan 8.240 nan 0.000 0.514 115 P HA 0.274 nan 4.420 nan 0.000 0.282 115 P C -0.970 176.398 177.300 0.113 0.000 1.274 115 P CA -0.472 62.788 63.100 0.266 0.000 0.770 115 P CB 0.304 32.127 31.700 0.204 0.000 0.867 116 F N 3.673 123.516 119.950 -0.178 0.000 2.385 116 F HA 0.204 4.713 4.527 -0.029 0.000 0.360 116 F C 0.666 176.067 175.800 -0.666 0.000 1.122 116 F CA -0.903 56.859 58.000 -0.397 0.000 1.090 116 F CB 1.388 40.150 39.000 -0.396 0.000 1.150 116 F HN 0.101 nan 8.300 nan 0.000 0.472 117 V N 1.031 120.502 119.914 -0.738 0.000 2.394 117 V HA 0.554 4.656 4.120 -0.030 0.000 0.282 117 V C 0.040 175.873 176.094 -0.436 0.000 1.031 117 V CA -0.516 61.233 62.300 -0.918 0.000 0.881 117 V CB 0.882 32.008 31.823 -1.162 0.000 0.982 117 V HN 0.669 nan 8.190 nan 0.000 0.451 118 T N 6.804 121.159 114.554 -0.331 0.000 2.737 118 T HA 0.443 4.775 4.350 -0.030 0.000 0.296 118 T C 1.363 176.083 174.700 0.032 0.000 0.922 118 T CA -0.008 62.050 62.100 -0.071 0.000 1.079 118 T CB 0.877 69.752 68.868 0.012 0.000 0.892 118 T HN 0.644 nan 8.240 nan 0.000 0.514 119 I N 1.705 122.369 120.570 0.158 0.000 2.202 119 I HA -0.080 4.072 4.170 -0.030 0.000 0.242 119 I C 0.499 176.913 176.117 0.495 0.000 1.091 119 I CA 1.259 62.684 61.300 0.208 0.000 1.368 119 I CB 0.049 38.109 38.000 0.100 0.000 1.058 119 I HN 0.554 nan 8.210 nan 0.000 0.410 120 Y N 0.185 120.744 120.300 0.432 0.000 2.332 120 Y HA 0.344 4.876 4.550 -0.030 0.000 0.326 120 Y C -0.344 175.792 175.900 0.395 0.000 0.978 120 Y CA -0.988 57.451 58.100 0.565 0.000 1.205 120 Y CB 0.610 39.521 38.460 0.750 0.000 1.131 120 Y HN 0.031 nan 8.280 nan 0.000 0.462 121 H N 6.402 125.358 119.070 -0.189 0.000 2.500 121 H HA 0.217 4.754 4.556 -0.031 0.000 0.243 121 H C -0.794 174.271 175.328 -0.438 0.000 1.318 121 H CA -0.137 55.666 56.048 -0.408 0.000 1.077 121 H CB 0.023 29.621 29.762 -0.273 0.000 1.748 121 H HN 0.845 nan 8.280 nan 0.000 0.556 122 W N -0.272 120.471 121.300 -0.928 0.000 0.996 122 W HA -0.217 4.426 4.660 -0.030 0.000 0.232 122 W C -0.306 176.221 176.519 0.013 0.000 0.967 122 W CA 0.659 57.685 57.345 -0.531 0.000 0.369 122 W CB -2.066 27.176 29.460 -0.363 0.000 1.970 122 W HN 0.563 nan 8.180 nan 0.000 1.126 123 D N 1.630 122.193 120.400 0.272 0.000 2.713 123 D HA 0.393 5.015 4.640 -0.030 0.000 0.229 123 D C 0.334 176.903 176.300 0.449 0.000 1.136 123 D CA -0.201 54.046 54.000 0.413 0.000 1.010 123 D CB -0.433 40.597 40.800 0.384 0.000 1.084 123 D HN 0.104 nan 8.370 nan 0.000 0.495 124 L N 1.078 122.626 121.223 0.542 0.000 2.456 124 L HA 0.265 4.587 4.340 -0.030 0.000 0.272 124 L C -2.385 174.475 176.870 -0.017 0.000 1.189 124 L CA -1.356 53.677 54.840 0.323 0.000 0.846 124 L CB 0.332 42.544 42.059 0.255 0.000 1.111 124 L HN -0.003 nan 8.230 nan 0.000 0.475 125 P HA -0.043 nan 4.420 nan 0.000 0.264 125 P C 0.066 177.236 177.300 -0.216 0.000 1.193 125 P CA 0.223 63.128 63.100 -0.325 0.000 0.763 125 P CB 0.244 31.564 31.700 -0.632 0.000 0.810 126 F N 4.872 124.704 119.950 -0.198 0.000 2.161 126 F HA -0.248 4.260 4.527 -0.031 0.000 0.300 126 F C 2.095 177.772 175.800 -0.205 0.000 1.089 126 F CA 2.023 59.928 58.000 -0.158 0.000 1.282 126 F CB -0.701 38.241 39.000 -0.097 0.000 1.010 126 F HN 0.361 nan 8.300 nan 0.000 0.485 127 A N 0.205 122.881 122.820 -0.240 0.000 1.978 127 A HA -0.158 4.143 4.320 -0.030 0.000 0.220 127 A C 2.251 179.531 177.584 -0.506 0.000 1.170 127 A CA 1.893 53.720 52.037 -0.350 0.000 0.636 127 A CB -1.044 17.793 19.000 -0.272 0.000 0.810 127 A HN 0.506 nan 8.150 nan 0.000 0.448 128 L N -1.683 119.187 121.223 -0.588 0.000 2.209 128 L HA -0.092 4.230 4.340 -0.030 0.000 0.207 128 L C 2.665 179.253 176.870 -0.469 0.000 1.094 128 L CA 1.054 55.462 54.840 -0.719 0.000 0.790 128 L CB -0.397 41.134 42.059 -0.881 0.000 0.932 128 L HN 0.371 nan 8.230 nan 0.000 0.447 129 Q N 1.033 120.575 119.800 -0.429 0.000 2.096 129 Q HA -0.174 4.147 4.340 -0.030 0.000 0.204 129 Q C 2.166 177.942 176.000 -0.375 0.000 0.982 129 Q CA 1.723 57.322 55.803 -0.339 0.000 0.850 129 Q CB -0.374 28.170 28.738 -0.323 0.000 0.901 129 Q HN 0.454 nan 8.270 nan 0.000 0.422 130 L N -0.017 120.877 121.223 -0.549 0.000 2.127 130 L HA -0.187 4.134 4.340 -0.030 0.000 0.211 130 L C 1.688 178.420 176.870 -0.229 0.000 1.089 130 L CA 1.356 55.948 54.840 -0.412 0.000 0.757 130 L CB -0.343 41.457 42.059 -0.432 0.000 0.899 130 L HN 0.148 nan 8.230 nan 0.000 0.434 131 K N -0.324 119.949 120.400 -0.213 0.000 2.437 131 K HA 0.193 4.495 4.320 -0.030 0.000 0.198 131 K C 1.102 177.755 176.600 0.087 0.000 1.024 131 K CA 0.574 56.832 56.287 -0.048 0.000 1.148 131 K CB 0.681 33.142 32.500 -0.066 0.000 0.860 131 K HN 0.395 nan 8.250 nan 0.000 0.515 132 G N 0.644 109.448 108.800 0.008 0.000 2.213 132 G HA2 -0.259 3.683 3.960 -0.030 0.000 0.226 132 G HA3 -0.259 3.683 3.960 -0.030 0.000 0.226 132 G C 0.652 175.585 174.900 0.055 0.000 0.992 132 G CA 0.013 45.138 45.100 0.041 0.000 0.632 132 G HN 0.594 nan 8.290 nan 0.000 0.511 133 G N -0.271 108.561 108.800 0.054 0.000 2.611 133 G HA2 -0.339 3.603 3.960 -0.030 0.000 0.301 133 G HA3 -0.339 3.603 3.960 -0.030 0.000 0.301 133 G C 0.884 175.715 174.900 -0.116 0.000 1.233 133 G CA 1.120 46.178 45.100 -0.070 0.000 0.993 133 G HN 1.106 nan 8.290 nan 0.000 0.553 134 W N 1.349 122.675 121.300 0.043 0.000 2.611 134 W HA 0.332 4.974 4.660 -0.030 0.000 0.251 134 W C 2.846 179.278 176.519 -0.146 0.000 1.265 134 W CA 1.120 58.414 57.345 -0.086 0.000 1.295 134 W CB -0.228 29.130 29.460 -0.170 0.000 1.129 134 W HN 0.736 nan 8.180 nan 0.000 0.630 135 A N -0.106 122.746 122.820 0.052 0.000 2.119 135 A HA -0.083 4.219 4.320 -0.030 0.000 0.216 135 A C 1.065 178.650 177.584 0.002 0.000 1.152 135 A CA 0.647 52.689 52.037 0.010 0.000 0.708 135 A CB -0.415 18.598 19.000 0.022 0.000 0.805 135 A HN 0.109 nan 8.150 nan 0.000 0.460 136 N N -0.051 118.625 118.700 -0.038 0.000 2.426 136 N HA 0.203 4.925 4.740 -0.030 0.000 0.275 136 N C 0.722 176.099 175.510 -0.221 0.000 1.019 136 N CA -0.364 52.618 53.050 -0.114 0.000 0.941 136 N CB 0.781 39.203 38.487 -0.108 0.000 1.123 136 N HN 0.230 nan 8.380 nan 0.000 0.486 137 R N 1.907 122.315 120.500 -0.154 0.000 2.170 137 R HA -0.153 4.169 4.340 -0.030 0.000 0.242 137 R C 1.096 177.213 176.300 -0.306 0.000 1.145 137 R CA 1.313 57.327 56.100 -0.143 0.000 0.984 137 R CB 0.132 30.391 30.300 -0.068 0.000 0.869 137 R HN 0.702 nan 8.270 nan 0.000 0.455 138 E N 0.597 120.491 120.200 -0.511 0.000 2.265 138 E HA -0.167 4.165 4.350 -0.030 0.000 0.196 138 E C 1.770 177.516 176.600 -1.422 0.000 0.996 138 E CA 0.430 56.329 56.400 -0.836 0.000 0.832 138 E CB -0.048 29.157 29.700 -0.824 0.000 0.756 138 E HN 0.307 nan 8.360 nan 0.000 0.491 139 I N 0.196 119.960 120.570 -1.343 0.000 2.530 139 I HA -0.278 3.874 4.170 -0.030 0.000 0.257 139 I C 2.024 177.996 176.117 -0.242 0.000 1.179 139 I CA 0.997 61.812 61.300 -0.808 0.000 1.440 139 I CB 0.007 37.712 38.000 -0.493 0.000 1.087 139 I HN 0.114 nan 8.210 nan 0.000 0.440 140 A N 0.239 122.932 122.820 -0.210 0.000 1.933 140 A HA -0.214 4.087 4.320 -0.030 0.000 0.218 140 A C 1.902 179.501 177.584 0.026 0.000 1.175 140 A CA 2.012 54.042 52.037 -0.010 0.000 0.628 140 A CB -0.574 18.408 19.000 -0.031 0.000 0.814 140 A HN 0.464 nan 8.150 nan 0.000 0.444 141 D N -0.820 119.520 120.400 -0.100 0.000 2.103 141 D HA -0.143 4.478 4.640 -0.030 0.000 0.199 141 D C 1.778 178.187 176.300 0.180 0.000 0.978 141 D CA 0.920 54.920 54.000 -0.000 0.000 0.829 141 D CB -0.452 40.318 40.800 -0.049 0.000 0.981 141 D HN 0.664 nan 8.370 nan 0.000 0.464 142 W N 0.675 122.061 121.300 0.142 0.000 2.338 142 W HA -0.105 4.537 4.660 -0.031 0.000 0.304 142 W C 2.261 178.968 176.519 0.313 0.000 1.212 142 W CA -0.004 57.483 57.345 0.238 0.000 1.264 142 W CB -1.569 28.039 29.460 0.247 0.000 1.142 142 W HN -0.028 nan 8.180 nan 0.000 0.512 143 F N 0.977 121.126 119.950 0.331 0.000 2.206 143 F HA 0.017 4.525 4.527 -0.031 0.000 0.298 143 F C 2.363 178.137 175.800 -0.043 0.000 1.090 143 F CA 1.809 59.861 58.000 0.086 0.000 1.323 143 F CB -0.710 38.373 39.000 0.138 0.000 1.028 143 F HN -0.162 nan 8.300 nan 0.000 0.492 144 A N -0.036 122.825 122.820 0.068 0.000 1.877 144 A HA -0.253 4.048 4.320 -0.030 0.000 0.216 144 A C 2.252 179.746 177.584 -0.149 0.000 1.186 144 A CA 1.865 53.866 52.037 -0.059 0.000 0.620 144 A CB -1.048 17.970 19.000 0.030 0.000 0.822 144 A HN 0.544 nan 8.150 nan 0.000 0.443 145 E N -1.541 118.640 120.200 -0.031 0.000 2.051 145 E HA -0.260 4.072 4.350 -0.030 0.000 0.192 145 E C 1.919 178.448 176.600 -0.119 0.000 0.991 145 E CA 1.592 57.975 56.400 -0.027 0.000 0.799 145 E CB -0.414 29.344 29.700 0.097 0.000 0.748 145 E HN 0.654 nan 8.360 nan 0.000 0.449 146 Y N 1.600 121.698 120.300 -0.337 0.000 2.097 146 Y HA -0.225 4.307 4.550 -0.031 0.000 0.282 146 Y C 2.477 177.939 175.900 -0.730 0.000 1.152 146 Y CA 1.985 59.727 58.100 -0.596 0.000 1.136 146 Y CB -0.811 36.936 38.460 -1.188 0.000 0.975 146 Y HN 0.005 nan 8.280 nan 0.000 0.498 147 S N 0.532 115.537 115.700 -1.159 0.000 2.365 147 S HA -0.263 4.189 4.470 -0.030 0.000 0.225 147 S C 2.146 175.912 174.600 -1.390 0.000 1.039 147 S CA 1.586 58.896 58.200 -1.483 0.000 1.033 147 S CB -0.486 61.990 63.200 -1.207 0.000 0.887 147 S HN 0.522 nan 8.310 nan 0.000 0.447 148 R N 0.756 120.833 120.500 -0.705 0.000 2.091 148 R HA -0.105 4.216 4.340 -0.030 0.000 0.238 148 R C 2.050 178.132 176.300 -0.363 0.000 1.136 148 R CA 1.487 57.366 56.100 -0.368 0.000 0.959 148 R CB -0.427 29.769 30.300 -0.172 0.000 0.856 148 R HN 0.284 nan 8.270 nan 0.000 0.437 149 V N 1.410 121.096 119.914 -0.379 0.000 2.343 149 V HA -0.247 3.855 4.120 -0.030 0.000 0.247 149 V C 2.399 178.262 176.094 -0.385 0.000 1.051 149 V CA 1.646 63.773 62.300 -0.289 0.000 1.036 149 V CB -0.358 31.364 31.823 -0.168 0.000 0.654 149 V HN 0.347 nan 8.190 nan 0.000 0.451 150 L N -1.287 119.618 121.223 -0.530 0.000 2.017 150 L HA -0.156 4.165 4.340 -0.030 0.000 0.208 150 L C 2.538 179.291 176.870 -0.195 0.000 1.073 150 L CA 1.594 56.223 54.840 -0.352 0.000 0.745 150 L CB -0.735 41.098 42.059 -0.376 0.000 0.894 150 L HN 0.260 nan 8.230 nan 0.000 0.432 151 F N 0.664 120.362 119.950 -0.420 0.000 2.102 151 F HA -0.179 4.330 4.527 -0.031 0.000 0.298 151 F C 2.594 178.255 175.800 -0.232 0.000 1.105 151 F CA 0.990 58.724 58.000 -0.443 0.000 1.239 151 F CB -0.983 37.715 39.000 -0.502 0.000 0.991 151 F HN 0.124 nan 8.300 nan 0.000 0.474 152 E N -0.304 119.860 120.200 -0.060 0.000 2.150 152 E HA -0.153 4.179 4.350 -0.030 0.000 0.193 152 E C 1.889 178.428 176.600 -0.101 0.000 0.985 152 E CA 0.886 57.239 56.400 -0.079 0.000 0.814 152 E CB -0.177 29.464 29.700 -0.098 0.000 0.752 152 E HN 0.430 nan 8.360 nan 0.000 0.466 153 N N -0.657 117.903 118.700 -0.233 0.000 2.402 153 N HA -0.006 4.715 4.740 -0.030 0.000 0.174 153 N C 0.782 176.175 175.510 -0.195 0.000 1.027 153 N CA 0.762 53.590 53.050 -0.371 0.000 0.891 153 N CB 0.328 38.340 38.487 -0.791 0.000 1.016 153 N HN 0.103 nan 8.380 nan 0.000 0.439 154 F N -0.608 119.474 119.950 0.221 0.000 2.746 154 F HA 0.369 4.879 4.527 -0.030 0.000 0.313 154 F C 2.159 178.192 175.800 0.388 0.000 1.095 154 F CA -0.485 57.698 58.000 0.304 0.000 1.224 154 F CB -0.456 38.782 39.000 0.398 0.000 1.060 154 F HN -0.122 nan 8.300 nan 0.000 0.584 155 G N 0.517 109.622 108.800 0.508 0.000 2.534 155 G HA2 -0.180 3.762 3.960 -0.030 0.000 0.217 155 G HA3 -0.180 3.762 3.960 -0.030 0.000 0.217 155 G C 1.364 176.418 174.900 0.257 0.000 1.128 155 G CA 0.956 46.328 45.100 0.453 0.000 0.784 155 G HN 0.387 nan 8.290 nan 0.000 0.542 156 D N 0.680 121.196 120.400 0.193 0.000 2.219 156 D HA -0.084 4.538 4.640 -0.030 0.000 0.205 156 D C 2.159 178.545 176.300 0.142 0.000 0.970 156 D CA 0.718 54.794 54.000 0.127 0.000 0.851 156 D CB -0.166 40.694 40.800 0.099 0.000 0.943 156 D HN 0.367 nan 8.370 nan 0.000 0.488 157 R N -0.277 120.339 120.500 0.193 0.000 2.243 157 R HA 0.248 4.570 4.340 -0.030 0.000 0.193 157 R C 0.302 176.685 176.300 0.139 0.000 0.933 157 R CA -0.069 56.123 56.100 0.153 0.000 1.105 157 R CB 0.836 31.225 30.300 0.148 0.000 1.169 157 R HN -0.055 nan 8.270 nan 0.000 0.599 158 V N 2.949 122.971 119.914 0.180 0.000 2.488 158 V HA 0.114 4.216 4.120 -0.030 0.000 0.277 158 V C 0.607 176.813 176.094 0.187 0.000 1.046 158 V CA 0.256 62.560 62.300 0.005 0.000 0.986 158 V CB 1.486 33.099 31.823 -0.351 0.000 0.989 158 V HN 0.192 nan 8.190 nan 0.000 0.475 159 K N 2.564 122.983 120.400 0.032 0.000 2.438 159 K HA 0.297 4.598 4.320 -0.030 0.000 0.206 159 K C -0.081 176.560 176.600 0.069 0.000 1.081 159 K CA 0.013 56.411 56.287 0.186 0.000 1.053 159 K CB 0.560 33.123 32.500 0.104 0.000 0.908 159 K HN 0.555 nan 8.250 nan 0.000 0.556 160 N N 0.274 118.752 118.700 -0.371 0.000 2.442 160 N HA 0.239 4.961 4.740 -0.030 0.000 0.274 160 N C -1.238 173.833 175.510 -0.731 0.000 1.002 160 N CA -0.299 52.344 53.050 -0.678 0.000 0.910 160 N CB 1.180 38.702 38.487 -1.609 0.000 1.244 160 N HN -0.090 nan 8.380 nan 0.000 0.492 161 W N 1.948 123.074 121.300 -0.290 0.000 2.936 161 W HA 0.619 5.261 4.660 -0.029 0.000 0.338 161 W C -0.302 176.130 176.519 -0.145 0.000 1.121 161 W CA -0.521 56.697 57.345 -0.212 0.000 1.209 161 W CB 1.563 30.852 29.460 -0.286 0.000 1.420 161 W HN 0.181 nan 8.180 nan 0.000 0.516 162 I N 2.025 122.667 120.570 0.120 0.000 2.499 162 I HA 0.170 4.321 4.170 -0.030 0.000 0.288 162 I C 1.121 177.290 176.117 0.087 0.000 1.048 162 I CA -0.489 60.821 61.300 0.017 0.000 1.062 162 I CB 2.471 40.479 38.000 0.014 0.000 1.238 162 I HN 0.637 nan 8.210 nan 0.000 0.426 163 T N 4.266 118.869 114.554 0.081 0.000 2.698 163 T HA 0.154 4.486 4.350 -0.030 0.000 0.260 163 T C 0.562 175.442 174.700 0.299 0.000 1.044 163 T CA 0.801 63.068 62.100 0.278 0.000 1.149 163 T CB 0.014 69.094 68.868 0.354 0.000 0.864 163 T HN 0.341 nan 8.240 nan 0.000 0.419 164 L N 1.407 122.675 121.223 0.074 0.000 2.408 164 L HA 0.529 4.851 4.340 -0.030 0.000 0.268 164 L C -0.909 175.890 176.870 -0.119 0.000 0.986 164 L CA -1.074 53.784 54.840 0.031 0.000 0.820 164 L CB 2.002 43.964 42.059 -0.162 0.000 1.303 164 L HN 0.117 nan 8.230 nan 0.000 0.411 165 N N 1.976 120.623 118.700 -0.089 0.000 2.414 165 N HA 0.150 4.871 4.740 -0.030 0.000 0.256 165 N C -0.626 174.849 175.510 -0.059 0.000 1.029 165 N CA -0.074 52.823 53.050 -0.254 0.000 0.948 165 N CB 0.478 38.514 38.487 -0.751 0.000 1.102 165 N HN 0.585 nan 8.380 nan 0.000 0.496 166 E N 1.877 122.005 120.200 -0.120 0.000 2.222 166 E HA -0.177 4.155 4.350 -0.030 0.000 0.189 166 E C -1.752 174.823 176.600 -0.042 0.000 1.415 166 E CA 0.057 56.471 56.400 0.024 0.000 0.689 166 E CB -0.599 29.229 29.700 0.213 0.000 1.107 166 E HN 0.681 nan 8.360 nan 0.000 0.350 167 P HA -0.219 nan 4.420 nan 0.000 0.219 167 P C 1.270 178.459 177.300 -0.187 0.000 1.146 167 P CA 1.231 64.076 63.100 -0.424 0.000 0.808 167 P CB -0.065 31.139 31.700 -0.827 0.000 0.779 168 W N 1.086 122.297 121.300 -0.148 0.000 2.335 168 W HA -0.191 4.451 4.660 -0.030 0.000 0.311 168 W C 2.052 178.439 176.519 -0.220 0.000 1.213 168 W CA 1.436 58.780 57.345 -0.003 0.000 1.274 168 W CB -0.868 28.609 29.460 0.027 0.000 1.148 168 W HN -0.302 nan 8.180 nan 0.000 0.498 169 V N 0.134 120.038 119.914 -0.016 0.000 2.307 169 V HA -0.322 3.780 4.120 -0.030 0.000 0.245 169 V C 2.166 177.888 176.094 -0.619 0.000 1.045 169 V CA 1.842 63.953 62.300 -0.314 0.000 1.024 169 V CB -1.351 30.365 31.823 -0.179 0.000 0.651 169 V HN 0.136 nan 8.190 nan 0.000 0.449 170 V N 0.409 119.952 119.914 -0.619 0.000 2.250 170 V HA -0.342 3.759 4.120 -0.030 0.000 0.250 170 V C 2.648 178.515 176.094 -0.377 0.000 1.060 170 V CA 2.490 64.435 62.300 -0.592 0.000 1.030 170 V CB -1.177 30.337 31.823 -0.515 0.000 0.643 170 V HN 0.582 nan 8.190 nan 0.000 0.445 171 A N -0.342 122.221 122.820 -0.428 0.000 1.843 171 A HA -0.054 4.248 4.320 -0.030 0.000 0.213 171 A C 2.098 179.393 177.584 -0.482 0.000 1.202 171 A CA 1.587 53.391 52.037 -0.389 0.000 0.607 171 A CB -0.391 18.336 19.000 -0.455 0.000 0.847 171 A HN 0.386 nan 8.150 nan 0.000 0.445 172 I N -0.033 120.009 120.570 -0.880 0.000 2.277 172 I HA -0.088 4.064 4.170 -0.030 0.000 0.243 172 I C 2.416 177.877 176.117 -1.093 0.000 1.094 172 I CA 1.068 61.687 61.300 -1.135 0.000 1.393 172 I CB -1.285 35.614 38.000 -1.834 0.000 1.078 172 I HN 0.120 nan 8.210 nan 0.000 0.417 173 V N 1.108 120.441 119.914 -0.968 0.000 2.591 173 V HA -0.018 4.084 4.120 -0.030 0.000 0.249 173 V C 2.534 178.327 176.094 -0.502 0.000 1.053 173 V CA 1.658 63.559 62.300 -0.666 0.000 1.068 173 V CB -1.220 30.206 31.823 -0.661 0.000 0.689 173 V HN 0.479 nan 8.190 nan 0.000 0.462 174 G N -1.088 107.409 108.800 -0.504 0.000 2.494 174 G HA2 -0.118 3.823 3.960 -0.030 0.000 0.216 174 G HA3 -0.118 3.823 3.960 -0.030 0.000 0.216 174 G C 1.172 175.700 174.900 -0.620 0.000 1.140 174 G CA 0.575 45.349 45.100 -0.545 0.000 0.801 174 G HN 0.659 nan 8.290 nan 0.000 0.536 175 H N -2.126 116.747 119.070 -0.329 0.000 3.255 175 H HA 0.336 4.874 4.556 -0.031 0.000 0.256 175 H C 1.593 176.786 175.328 -0.226 0.000 1.049 175 H CA -0.281 55.628 56.048 -0.232 0.000 1.202 175 H CB 0.715 30.355 29.762 -0.203 0.000 1.497 175 H HN 0.222 nan 8.280 nan 0.000 0.503 176 L N -0.680 120.403 121.223 -0.232 0.000 2.347 176 L HA 0.102 4.423 4.340 -0.030 0.000 0.196 176 L C 1.092 177.940 176.870 -0.036 0.000 1.072 176 L CA 1.296 56.016 54.840 -0.200 0.000 0.817 176 L CB -0.330 41.517 42.059 -0.353 0.000 1.029 176 L HN 0.074 nan 8.230 nan 0.000 0.478 177 Y N 0.738 120.966 120.300 -0.121 0.000 2.395 177 Y HA 0.356 4.888 4.550 -0.031 0.000 0.293 177 Y C 2.031 177.892 175.900 -0.064 0.000 1.123 177 Y CA 0.045 58.097 58.100 -0.080 0.000 1.227 177 Y CB -1.061 37.340 38.460 -0.100 0.000 1.012 177 Y HN 0.314 nan 8.280 nan 0.000 0.552 178 G N -0.425 108.388 108.800 0.022 0.000 2.153 178 G HA2 -0.291 3.651 3.960 -0.030 0.000 0.252 178 G HA3 -0.291 3.651 3.960 -0.030 0.000 0.252 178 G C 1.071 176.022 174.900 0.085 0.000 0.994 178 G CA 0.602 45.706 45.100 0.006 0.000 0.698 178 G HN 0.310 nan 8.290 nan 0.000 0.521 179 V N -0.522 119.431 119.914 0.065 0.000 2.878 179 V HA 0.168 4.270 4.120 -0.030 0.000 0.250 179 V C 1.302 177.549 176.094 0.256 0.000 1.075 179 V CA 1.497 63.907 62.300 0.184 0.000 1.096 179 V CB -0.156 31.732 31.823 0.109 0.000 0.724 179 V HN 0.654 nan 8.190 nan 0.000 0.467 180 H N -1.425 117.487 119.070 -0.264 0.000 2.710 180 H HA 0.658 5.195 4.556 -0.031 0.000 0.361 180 H C 0.234 174.664 175.328 -1.496 0.000 1.175 180 H CA -0.623 55.050 56.048 -0.625 0.000 1.206 180 H CB 1.602 31.166 29.762 -0.331 0.000 1.750 180 H HN 0.328 nan 8.280 nan 0.000 0.553 181 A N 2.168 123.705 122.820 -2.138 0.000 2.520 181 A HA 0.047 4.349 4.320 -0.030 0.000 0.235 181 A C -1.613 175.468 177.584 -0.838 0.000 1.065 181 A CA -0.930 50.094 52.037 -1.688 0.000 0.764 181 A CB -0.151 17.895 19.000 -1.591 0.000 1.002 181 A HN 0.606 nan 8.150 nan 0.000 0.502 182 P HA 0.095 nan 4.420 nan 0.000 0.249 182 P C 0.736 177.861 177.300 -0.291 0.000 1.241 182 P CA 0.988 63.843 63.100 -0.410 0.000 0.781 182 P CB -0.072 31.494 31.700 -0.223 0.000 1.088 183 G N 0.070 108.616 108.800 -0.423 0.000 2.212 183 G HA2 -0.260 3.682 3.960 -0.030 0.000 0.255 183 G HA3 -0.260 3.682 3.960 -0.030 0.000 0.255 183 G C -0.078 174.802 174.900 -0.034 0.000 1.062 183 G CA -0.146 44.913 45.100 -0.067 0.000 0.815 183 G HN 0.271 nan 8.290 nan 0.000 0.497 184 M N -0.682 118.837 119.600 -0.135 0.000 2.409 184 M HA 0.566 5.028 4.480 -0.030 0.000 0.329 184 M C 0.888 177.171 176.300 -0.029 0.000 1.180 184 M CA -0.451 54.818 55.300 -0.052 0.000 1.053 184 M CB 1.424 34.010 32.600 -0.024 0.000 1.586 184 M HN 0.094 nan 8.290 nan 0.000 0.461 185 R N 1.728 122.233 120.500 0.008 0.000 2.494 185 R HA 0.281 4.603 4.340 -0.030 0.000 0.284 185 R C -1.511 174.802 176.300 0.023 0.000 1.525 185 R CA -0.373 55.739 56.100 0.020 0.000 1.460 185 R CB 0.548 30.873 30.300 0.041 0.000 1.134 185 R HN 0.541 nan 8.270 nan 0.000 0.592 186 D N 2.569 122.980 120.400 0.017 0.000 2.763 186 D HA 0.098 4.720 4.640 -0.030 0.000 0.235 186 D C 0.211 176.517 176.300 0.009 0.000 1.334 186 D CA -0.504 53.516 54.000 0.034 0.000 0.950 186 D CB 1.739 42.570 40.800 0.052 0.000 1.433 186 D HN 0.331 nan 8.370 nan 0.000 0.580 187 I N 3.589 124.138 120.570 -0.035 0.000 2.617 187 I HA -0.166 3.986 4.170 -0.030 0.000 0.256 187 I C 0.937 176.955 176.117 -0.165 0.000 1.167 187 I CA 0.712 61.885 61.300 -0.212 0.000 1.469 187 I CB 0.166 37.813 38.000 -0.587 0.000 1.098 187 I HN 0.397 nan 8.210 nan 0.000 0.436 188 Y N -0.359 119.868 120.300 -0.122 0.000 2.220 188 Y HA -0.156 4.376 4.550 -0.030 0.000 0.291 188 Y C 2.433 178.341 175.900 0.013 0.000 1.129 188 Y CA 1.334 59.438 58.100 0.008 0.000 1.161 188 Y CB -0.838 37.636 38.460 0.023 0.000 0.997 188 Y HN -0.071 nan 8.280 nan 0.000 0.522 189 V N -0.146 119.851 119.914 0.138 0.000 2.295 189 V HA -0.338 3.763 4.120 -0.030 0.000 0.246 189 V C 2.548 178.594 176.094 -0.081 0.000 1.049 189 V CA 1.709 64.032 62.300 0.039 0.000 1.024 189 V CB -1.397 30.456 31.823 0.050 0.000 0.648 189 V HN 0.455 nan 8.190 nan 0.000 0.447 190 A N -0.302 122.450 122.820 -0.114 0.000 1.903 190 A HA -0.263 4.038 4.320 -0.030 0.000 0.219 190 A C 2.033 179.376 177.584 -0.401 0.000 1.191 190 A CA 2.329 54.186 52.037 -0.300 0.000 0.638 190 A CB -0.844 17.941 19.000 -0.359 0.000 0.823 190 A HN 0.505 nan 8.150 nan 0.000 0.451 191 F N -0.733 119.116 119.950 -0.169 0.000 2.325 191 F HA -0.007 4.502 4.527 -0.030 0.000 0.299 191 F C 2.529 178.261 175.800 -0.113 0.000 1.090 191 F CA 1.315 59.216 58.000 -0.165 0.000 1.392 191 F CB -0.156 38.722 39.000 -0.203 0.000 1.053 191 F HN 0.090 nan 8.300 nan 0.000 0.521 192 R N -0.092 120.443 120.500 0.059 0.000 2.090 192 R HA -0.061 4.261 4.340 -0.030 0.000 0.228 192 R C 2.455 178.779 176.300 0.039 0.000 1.110 192 R CA 0.987 57.130 56.100 0.072 0.000 0.973 192 R CB -0.584 29.755 30.300 0.065 0.000 0.869 192 R HN 0.248 nan 8.270 nan 0.000 0.440 193 A N 0.657 123.413 122.820 -0.106 0.000 1.883 193 A HA -0.141 4.160 4.320 -0.030 0.000 0.217 193 A C 2.296 179.814 177.584 -0.110 0.000 1.186 193 A CA 1.497 53.433 52.037 -0.170 0.000 0.624 193 A CB -0.686 18.005 19.000 -0.516 0.000 0.822 193 A HN 0.115 nan 8.150 nan 0.000 0.444 194 V N -0.456 119.381 119.914 -0.129 0.000 2.282 194 V HA -0.347 3.755 4.120 -0.030 0.000 0.249 194 V C 2.502 178.709 176.094 0.189 0.000 1.057 194 V CA 2.754 65.060 62.300 0.010 0.000 1.032 194 V CB -0.969 30.771 31.823 -0.138 0.000 0.645 194 V HN 0.843 nan 8.190 nan 0.000 0.447 195 H N 0.326 119.460 119.070 0.106 0.000 2.363 195 H HA -0.056 4.482 4.556 -0.030 0.000 0.301 195 H C 2.237 177.660 175.328 0.158 0.000 1.074 195 H CA 1.795 57.966 56.048 0.205 0.000 1.354 195 H CB -0.051 29.830 29.762 0.197 0.000 1.397 195 H HN 0.338 nan 8.280 nan 0.000 0.516 196 N N 0.178 118.967 118.700 0.149 0.000 2.244 196 N HA -0.109 4.612 4.740 -0.030 0.000 0.183 196 N C 2.009 177.597 175.510 0.130 0.000 1.016 196 N CA 0.801 53.920 53.050 0.116 0.000 0.866 196 N CB -0.186 38.403 38.487 0.170 0.000 0.980 196 N HN 0.364 nan 8.380 nan 0.000 0.430 197 L N 0.164 121.411 121.223 0.040 0.000 2.046 197 L HA -0.158 4.163 4.340 -0.030 0.000 0.208 197 L C 2.010 178.852 176.870 -0.046 0.000 1.077 197 L CA 0.702 55.433 54.840 -0.182 0.000 0.747 197 L CB -0.306 41.527 42.059 -0.376 0.000 0.896 197 L HN 0.115 nan 8.230 nan 0.000 0.432 198 L N -0.275 120.980 121.223 0.053 0.000 2.017 198 L HA -0.184 4.138 4.340 -0.030 0.000 0.208 198 L C 2.715 179.613 176.870 0.047 0.000 1.073 198 L CA 1.738 56.624 54.840 0.076 0.000 0.745 198 L CB -0.928 41.161 42.059 0.050 0.000 0.894 198 L HN 0.183 nan 8.230 nan 0.000 0.432 199 R N -1.099 119.374 120.500 -0.045 0.000 2.081 199 R HA -0.108 4.214 4.340 -0.030 0.000 0.235 199 R C 2.200 178.525 176.300 0.042 0.000 1.131 199 R CA 1.293 57.373 56.100 -0.034 0.000 0.960 199 R CB -0.467 29.789 30.300 -0.073 0.000 0.856 199 R HN 0.377 nan 8.270 nan 0.000 0.436 200 A N 0.626 123.491 122.820 0.074 0.000 1.873 200 A HA -0.229 4.072 4.320 -0.030 0.000 0.215 200 A C 1.955 179.635 177.584 0.160 0.000 1.186 200 A CA 1.790 53.903 52.037 0.127 0.000 0.616 200 A CB -0.808 18.251 19.000 0.097 0.000 0.823 200 A HN 0.508 nan 8.150 nan 0.000 0.442 201 H N 0.280 119.325 119.070 -0.043 0.000 2.321 201 H HA -0.116 4.422 4.556 -0.031 0.000 0.295 201 H C 2.018 177.387 175.328 0.067 0.000 1.102 201 H CA 2.603 58.661 56.048 0.016 0.000 1.266 201 H CB -0.332 29.390 29.762 -0.066 0.000 1.363 201 H HN 0.371 nan 8.280 nan 0.000 0.492 202 A N 1.020 123.757 122.820 -0.138 0.000 1.898 202 A HA -0.103 4.199 4.320 -0.030 0.000 0.216 202 A C 2.474 179.992 177.584 -0.109 0.000 1.181 202 A CA 1.249 53.168 52.037 -0.198 0.000 0.620 202 A CB -0.430 18.558 19.000 -0.020 0.000 0.819 202 A HN 0.396 nan 8.150 nan 0.000 0.442 203 R N -0.412 120.085 120.500 -0.006 0.000 2.105 203 R HA -0.124 4.198 4.340 -0.030 0.000 0.239 203 R C 2.415 178.738 176.300 0.039 0.000 1.135 203 R CA 1.394 57.511 56.100 0.028 0.000 0.967 203 R CB -0.723 29.615 30.300 0.063 0.000 0.861 203 R HN 0.532 nan 8.270 nan 0.000 0.442 204 A N 0.337 123.209 122.820 0.087 0.000 1.898 204 A HA -0.101 4.201 4.320 -0.030 0.000 0.216 204 A C 2.415 180.052 177.584 0.089 0.000 1.181 204 A CA 1.400 53.496 52.037 0.099 0.000 0.620 204 A CB -0.501 18.615 19.000 0.193 0.000 0.819 204 A HN 0.119 nan 8.150 nan 0.000 0.442 205 V N 0.443 120.298 119.914 -0.098 0.000 2.295 205 V HA -0.290 3.812 4.120 -0.030 0.000 0.246 205 V C 2.444 178.523 176.094 -0.025 0.000 1.049 205 V CA 2.304 64.525 62.300 -0.132 0.000 1.024 205 V CB -0.737 30.913 31.823 -0.289 0.000 0.648 205 V HN 0.526 nan 8.190 nan 0.000 0.447 206 K N 0.130 120.507 120.400 -0.037 0.000 2.044 206 K HA -0.192 4.110 4.320 -0.030 0.000 0.210 206 K C 2.213 178.809 176.600 -0.007 0.000 1.049 206 K CA 1.885 58.159 56.287 -0.021 0.000 0.927 206 K CB -0.673 31.814 32.500 -0.022 0.000 0.713 206 K HN 0.523 nan 8.250 nan 0.000 0.443 207 V N 0.070 120.002 119.914 0.030 0.000 2.667 207 V HA -0.169 3.932 4.120 -0.030 0.000 0.252 207 V C 1.901 177.997 176.094 0.002 0.000 1.065 207 V CA 1.280 63.601 62.300 0.036 0.000 1.083 207 V CB -0.632 31.226 31.823 0.059 0.000 0.692 207 V HN 0.232 nan 8.190 nan 0.000 0.468 208 F N 1.944 121.762 119.950 -0.220 0.000 2.202 208 F HA -0.075 4.434 4.527 -0.031 0.000 0.301 208 F C 2.439 177.967 175.800 -0.454 0.000 1.082 208 F CA 1.836 59.401 58.000 -0.725 0.000 1.313 208 F CB -0.171 38.285 39.000 -0.907 0.000 1.024 208 F HN 0.115 nan 8.300 nan 0.000 0.495 209 R N 0.947 121.335 120.500 -0.186 0.000 2.148 209 R HA -0.079 4.243 4.340 -0.030 0.000 0.223 209 R C 1.863 178.031 176.300 -0.221 0.000 1.088 209 R CA 1.327 57.308 56.100 -0.197 0.000 0.985 209 R CB -1.113 29.143 30.300 -0.073 0.000 0.880 209 R HN 0.566 nan 8.270 nan 0.000 0.451 210 E N 0.126 120.214 120.200 -0.186 0.000 2.478 210 E HA -0.021 4.311 4.350 -0.030 0.000 0.194 210 E C 0.673 177.155 176.600 -0.196 0.000 1.045 210 E CA 1.129 57.435 56.400 -0.156 0.000 0.868 210 E CB 0.145 29.788 29.700 -0.095 0.000 0.885 210 E HN 0.319 nan 8.360 nan 0.000 0.505 211 T N -2.411 111.957 114.554 -0.309 0.000 2.954 211 T HA 0.288 4.620 4.350 -0.030 0.000 0.252 211 T C 0.806 175.254 174.700 -0.421 0.000 0.983 211 T CA -0.131 61.793 62.100 -0.293 0.000 0.941 211 T CB 0.381 69.141 68.868 -0.180 0.000 1.141 211 T HN -0.015 nan 8.240 nan 0.000 0.500 215 G N -0.227 108.571 108.800 -0.002 0.000 2.488 215 G HA2 0.560 4.502 3.960 -0.030 0.000 0.318 215 G HA3 0.560 4.502 3.960 -0.030 0.000 0.318 215 G C -0.287 174.876 174.900 0.439 0.000 1.188 215 G CA -0.196 45.071 45.100 0.279 0.000 0.944 215 G HN 0.397 nan 8.290 nan 0.000 0.495 216 K N -0.507 120.147 120.400 0.423 0.000 2.270 216 K HA 0.639 4.940 4.320 -0.030 0.000 0.255 216 K C -0.823 175.838 176.600 0.101 0.000 0.936 216 K CA -0.603 55.858 56.287 0.289 0.000 0.809 216 K CB 2.042 34.683 32.500 0.234 0.000 1.131 216 K HN 0.537 nan 8.250 nan 0.000 0.427 217 I N 0.683 121.167 120.570 -0.143 0.000 2.647 217 I HA 0.764 4.916 4.170 -0.030 0.000 0.295 217 I C 0.153 175.910 176.117 -0.600 0.000 1.078 217 I CA -0.310 60.703 61.300 -0.479 0.000 1.048 217 I CB 2.075 39.394 38.000 -1.136 0.000 1.239 217 I HN 0.830 nan 8.210 nan 0.000 0.421 218 G N 6.236 114.440 108.800 -0.994 0.000 2.911 218 G HA2 0.658 4.599 3.960 -0.030 0.000 0.299 218 G HA3 0.658 4.599 3.960 -0.030 0.000 0.299 218 G C -1.952 172.547 174.900 -0.668 0.000 1.283 218 G CA -0.547 43.769 45.100 -1.307 0.000 0.805 218 G HN 0.682 nan 8.290 nan 0.000 0.548 219 I N -1.102 119.101 120.570 -0.611 0.000 2.918 219 I HA 0.644 4.796 4.170 -0.030 0.000 0.301 219 I C -1.570 174.100 176.117 -0.746 0.000 1.312 219 I CA -0.951 60.014 61.300 -0.559 0.000 1.007 219 I CB 2.312 39.941 38.000 -0.617 0.000 1.281 219 I HN 0.379 nan 8.210 nan 0.000 0.440 220 V N 6.241 125.660 119.914 -0.825 0.000 2.487 220 V HA 0.540 4.642 4.120 -0.030 0.000 0.298 220 V C -1.060 174.558 176.094 -0.793 0.000 1.028 220 V CA -0.330 61.594 62.300 -0.626 0.000 0.860 220 V CB 1.589 33.241 31.823 -0.285 0.000 0.991 220 V HN 0.448 nan 8.190 nan 0.000 0.427 221 F N 3.757 123.707 119.950 0.001 0.000 2.532 221 F HA 0.518 5.026 4.527 -0.031 0.000 0.321 221 F C 0.603 176.457 175.800 0.090 0.000 1.089 221 F CA -1.159 56.854 58.000 0.022 0.000 0.926 221 F CB 1.403 40.468 39.000 0.108 0.000 1.168 221 F HN 0.556 nan 8.300 nan 0.000 0.459 222 N N 2.194 121.059 118.700 0.275 0.000 2.503 222 N HA 0.275 4.997 4.740 -0.030 0.000 0.267 222 N C -1.230 174.402 175.510 0.202 0.000 1.214 222 N CA -0.284 52.888 53.050 0.203 0.000 0.959 222 N CB 1.035 39.606 38.487 0.139 0.000 1.142 222 N HN 0.636 nan 8.380 nan 0.000 0.455 223 N N -0.809 118.015 118.700 0.207 0.000 2.371 223 N HA 0.365 5.087 4.740 -0.030 0.000 0.280 223 N C -1.082 174.554 175.510 0.209 0.000 1.084 223 N CA -0.656 52.553 53.050 0.265 0.000 0.892 223 N CB 2.316 41.077 38.487 0.456 0.000 1.653 223 N HN 0.762 nan 8.380 nan 0.000 0.480 224 G N 0.130 108.976 108.800 0.076 0.000 2.481 224 G HA2 0.412 4.354 3.960 -0.030 0.000 0.315 224 G HA3 0.412 4.354 3.960 -0.030 0.000 0.315 224 G C -1.737 173.011 174.900 -0.252 0.000 1.231 224 G CA -0.273 44.703 45.100 -0.206 0.000 0.968 224 G HN 0.423 nan 8.290 nan 0.000 0.482 225 Y N 2.020 122.165 120.300 -0.258 0.000 2.454 225 Y HA 0.622 5.154 4.550 -0.030 0.000 0.345 225 Y C -1.166 174.437 175.900 -0.494 0.000 0.970 225 Y CA -2.345 55.557 58.100 -0.331 0.000 1.204 225 Y CB 0.054 38.451 38.460 -0.105 0.000 1.122 225 Y HN 0.257 nan 8.280 nan 0.000 0.514 226 F N 4.522 124.281 119.950 -0.317 0.000 2.410 226 F HA 0.436 4.945 4.527 -0.029 0.000 0.349 226 F C 0.220 175.642 175.800 -0.631 0.000 1.117 226 F CA -0.580 57.230 58.000 -0.317 0.000 1.104 226 F CB 0.971 39.918 39.000 -0.089 0.000 1.122 226 F HN 0.399 nan 8.300 nan 0.000 0.483 227 E N 4.355 124.339 120.200 -0.359 0.000 2.244 227 E HA 0.400 4.731 4.350 -0.030 0.000 0.266 227 E C -2.621 173.925 176.600 -0.089 0.000 0.914 227 E CA -2.331 53.882 56.400 -0.313 0.000 0.794 227 E CB 1.982 31.458 29.700 -0.373 0.000 1.210 227 E HN 0.214 nan 8.360 nan 0.000 0.414 228 P HA 0.063 nan 4.420 nan 0.000 0.277 228 P C -0.215 177.089 177.300 0.006 0.000 1.240 228 P CA -0.045 63.053 63.100 -0.005 0.000 0.798 228 P CB 1.187 32.892 31.700 0.008 0.000 0.979 229 A N 2.032 124.865 122.820 0.021 0.000 1.968 229 A HA 0.032 4.333 4.320 -0.030 0.000 0.217 229 A C 1.228 178.829 177.584 0.028 0.000 1.169 229 A CA 1.796 53.850 52.037 0.029 0.000 0.638 229 A CB -0.728 18.293 19.000 0.035 0.000 0.812 229 A HN 0.748 nan 8.150 nan 0.000 0.446 230 S N -2.582 113.135 115.700 0.028 0.000 2.840 230 S HA 0.518 4.970 4.470 -0.030 0.000 0.307 230 S C -0.238 174.376 174.600 0.024 0.000 1.180 230 S CA -0.460 57.756 58.200 0.027 0.000 0.846 230 S CB 0.751 63.969 63.200 0.030 0.000 1.233 230 S HN 0.003 nan 8.310 nan 0.000 0.548 231 E N 0.543 120.756 120.200 0.023 0.000 2.463 231 E HA 0.252 4.584 4.350 -0.030 0.000 0.193 231 E C 0.652 177.260 176.600 0.014 0.000 1.041 231 E CA 0.218 56.630 56.400 0.020 0.000 0.879 231 E CB -0.401 29.312 29.700 0.021 0.000 0.997 231 E HN 0.740 nan 8.360 nan 0.000 0.478 232 K N 1.864 122.272 120.400 0.014 0.000 2.485 232 K HA -0.048 4.253 4.320 -0.030 0.000 0.277 232 K C 1.081 177.675 176.600 -0.010 0.000 0.990 232 K CA 0.531 56.820 56.287 0.003 0.000 0.994 232 K CB -0.326 32.181 32.500 0.013 0.000 0.906 232 K HN 0.352 nan 8.250 nan 0.000 0.488 233 E N 0.935 121.117 120.200 -0.030 0.000 2.118 233 E HA -0.298 4.034 4.350 -0.030 0.000 0.195 233 E C 1.547 178.102 176.600 -0.074 0.000 0.992 233 E CA 1.596 57.969 56.400 -0.044 0.000 0.804 233 E CB 0.035 29.703 29.700 -0.053 0.000 0.741 233 E HN 0.811 nan 8.360 nan 0.000 0.458 234 E N 1.350 121.476 120.200 -0.122 0.000 2.110 234 E HA -0.231 4.100 4.350 -0.030 0.000 0.193 234 E C 1.190 177.754 176.600 -0.060 0.000 0.988 234 E CA 1.475 57.742 56.400 -0.221 0.000 0.804 234 E CB -0.271 29.160 29.700 -0.448 0.000 0.745 234 E HN 0.304 nan 8.360 nan 0.000 0.458 235 D N 1.111 121.520 120.400 0.015 0.000 2.183 235 D HA 0.007 4.629 4.640 -0.030 0.000 0.203 235 D C 2.164 178.479 176.300 0.025 0.000 0.969 235 D CA 0.678 54.707 54.000 0.047 0.000 0.842 235 D CB -0.162 40.665 40.800 0.045 0.000 0.957 235 D HN 0.269 nan 8.370 nan 0.000 0.484 236 I N 0.715 121.293 120.570 0.013 0.000 2.286 236 I HA -0.168 3.983 4.170 -0.030 0.000 0.245 236 I C 2.300 178.435 176.117 0.031 0.000 1.104 236 I CA 0.777 62.091 61.300 0.024 0.000 1.397 236 I CB -0.031 37.982 38.000 0.022 0.000 1.072 236 I HN -0.080 nan 8.210 nan 0.000 0.417 237 R N 0.952 121.458 120.500 0.009 0.000 2.120 237 R HA -0.086 4.236 4.340 -0.030 0.000 0.234 237 R C 2.360 178.690 176.300 0.050 0.000 1.123 237 R CA 1.362 57.472 56.100 0.017 0.000 0.975 237 R CB -0.536 29.741 30.300 -0.038 0.000 0.866 237 R HN 0.343 nan 8.270 nan 0.000 0.446 238 A N 1.124 123.967 122.820 0.039 0.000 1.902 238 A HA -0.090 4.212 4.320 -0.030 0.000 0.217 238 A C 2.429 180.027 177.584 0.024 0.000 1.181 238 A CA 1.229 53.292 52.037 0.044 0.000 0.623 238 A CB -0.467 18.552 19.000 0.033 0.000 0.818 238 A HN 0.093 nan 8.150 nan 0.000 0.443 239 V N -0.131 119.795 119.914 0.019 0.000 2.343 239 V HA -0.264 3.838 4.120 -0.030 0.000 0.247 239 V C 2.636 178.775 176.094 0.076 0.000 1.051 239 V CA 2.370 64.684 62.300 0.024 0.000 1.036 239 V CB -0.790 31.061 31.823 0.047 0.000 0.654 239 V HN 0.656 nan 8.190 nan 0.000 0.451 240 R N -0.617 119.948 120.500 0.108 0.000 2.096 240 R HA -0.193 4.129 4.340 -0.030 0.000 0.235 240 R C 2.182 178.557 176.300 0.125 0.000 1.127 240 R CA 1.936 58.124 56.100 0.147 0.000 0.968 240 R CB -0.431 29.944 30.300 0.124 0.000 0.861 240 R HN 0.518 nan 8.270 nan 0.000 0.440 241 F N 0.182 120.120 119.950 -0.020 0.000 2.146 241 F HA -0.180 4.329 4.527 -0.030 0.000 0.298 241 F C 1.844 177.597 175.800 -0.079 0.000 1.096 241 F CA 1.350 59.316 58.000 -0.057 0.000 1.275 241 F CB -0.032 38.894 39.000 -0.123 0.000 1.008 241 F HN -0.014 nan 8.300 nan 0.000 0.480 242 M N -0.320 119.164 119.600 -0.193 0.000 2.175 242 M HA -0.185 4.277 4.480 -0.030 0.000 0.264 242 M C 2.239 178.288 176.300 -0.418 0.000 1.063 242 M CA 1.798 56.773 55.300 -0.541 0.000 1.119 242 M CB -1.826 30.089 32.600 -1.142 0.000 1.377 242 M HN 0.380 nan 8.290 nan 0.000 0.415 243 H N 0.475 119.437 119.070 -0.179 0.000 2.326 243 H HA -0.068 4.470 4.556 -0.031 0.000 0.301 243 H C 1.978 177.231 175.328 -0.126 0.000 1.081 243 H CA 2.000 58.071 56.048 0.038 0.000 1.334 243 H CB -0.024 29.876 29.762 0.231 0.000 1.385 243 H HN 0.420 nan 8.280 nan 0.000 0.504 244 Q N -1.357 118.299 119.800 -0.239 0.000 2.124 244 Q HA -0.130 4.192 4.340 -0.030 0.000 0.202 244 Q C 1.684 177.520 176.000 -0.274 0.000 0.977 244 Q CA 1.527 57.164 55.803 -0.276 0.000 0.850 244 Q CB -0.082 28.578 28.738 -0.130 0.000 0.901 244 Q HN 0.458 nan 8.270 nan 0.000 0.429 245 F N 0.971 120.577 119.950 -0.573 0.000 2.222 245 F HA 0.057 4.566 4.527 -0.030 0.000 0.285 245 F C 1.466 177.050 175.800 -0.361 0.000 1.068 245 F CA 1.033 58.752 58.000 -0.468 0.000 1.265 245 F CB -0.212 38.283 39.000 -0.842 0.000 1.087 245 F HN -0.083 nan 8.300 nan 0.000 0.511 246 N N 0.228 118.472 118.700 -0.760 0.000 2.354 246 N HA -0.056 4.666 4.740 -0.030 0.000 0.179 246 N C 0.039 175.119 175.510 -0.716 0.000 1.021 246 N CA 0.548 52.866 53.050 -1.220 0.000 0.887 246 N CB -0.187 37.849 38.487 -0.753 0.000 0.974 246 N HN 0.187 nan 8.380 nan 0.000 0.437 247 N N -0.578 117.892 118.700 -0.384 0.000 2.604 247 N HA 0.076 4.797 4.740 -0.030 0.000 0.297 247 N C 0.886 176.199 175.510 -0.329 0.000 1.266 247 N CA -0.550 52.357 53.050 -0.239 0.000 0.961 247 N CB -0.040 38.328 38.487 -0.197 0.000 1.166 247 N HN 0.071 nan 8.380 nan 0.000 0.601 248 Y N -0.710 119.503 120.300 -0.145 0.000 2.219 248 Y HA -0.072 4.460 4.550 -0.030 0.000 0.283 248 Y C -1.233 174.418 175.900 -0.414 0.000 1.191 248 Y CA 1.205 59.032 58.100 -0.455 0.000 1.199 248 Y CB -2.265 36.027 38.460 -0.280 0.000 0.972 248 Y HN 0.451 nan 8.280 nan 0.000 0.527 249 P HA -0.185 nan 4.420 nan 0.000 0.219 249 P C 1.844 179.020 177.300 -0.206 0.000 1.146 249 P CA 1.383 64.354 63.100 -0.215 0.000 0.808 249 P CB -0.133 31.420 31.700 -0.245 0.000 0.779 250 L N -1.937 119.126 121.223 -0.267 0.000 2.129 250 L HA -0.148 4.174 4.340 -0.030 0.000 0.212 250 L C 1.623 178.189 176.870 -0.507 0.000 1.087 250 L CA 2.038 56.688 54.840 -0.316 0.000 0.757 250 L CB -0.954 40.848 42.059 -0.428 0.000 0.896 250 L HN -0.094 nan 8.230 nan 0.000 0.434 251 F N -3.210 116.607 119.950 -0.221 0.000 2.602 251 F HA 0.124 4.633 4.527 -0.030 0.000 0.284 251 F C 1.799 177.416 175.800 -0.305 0.000 1.111 251 F CA -0.125 57.738 58.000 -0.228 0.000 1.405 251 F CB -0.275 38.599 39.000 -0.210 0.000 1.121 251 F HN -0.110 nan 8.300 nan 0.000 0.603 252 L N 0.233 121.284 121.223 -0.287 0.000 2.270 252 L HA -0.001 4.321 4.340 -0.030 0.000 0.210 252 L C 1.868 178.423 176.870 -0.526 0.000 1.104 252 L CA 1.193 55.779 54.840 -0.425 0.000 0.804 252 L CB -1.306 40.382 42.059 -0.618 0.000 0.937 252 L HN 0.057 nan 8.230 nan 0.000 0.450 253 N N -0.432 118.061 118.700 -0.345 0.000 2.084 253 N HA -0.126 4.596 4.740 -0.030 0.000 0.190 253 N C -0.931 174.546 175.510 -0.055 0.000 1.030 253 N CA 1.371 54.406 53.050 -0.026 0.000 0.849 253 N CB -0.614 37.943 38.487 0.116 0.000 1.012 253 N HN 0.128 nan 8.380 nan 0.000 0.423 254 P HA -0.135 nan 4.420 nan 0.000 0.213 254 P C 1.187 178.411 177.300 -0.127 0.000 1.170 254 P CA 1.249 64.217 63.100 -0.219 0.000 0.902 254 P CB 0.047 31.521 31.700 -0.376 0.000 0.789 255 I N -2.997 117.483 120.570 -0.150 0.000 2.226 255 I HA -0.265 3.887 4.170 -0.030 0.000 0.245 255 I C 2.056 178.016 176.117 -0.263 0.000 1.100 255 I CA 1.661 62.836 61.300 -0.209 0.000 1.374 255 I CB -0.457 37.375 38.000 -0.280 0.000 1.057 255 I HN -0.041 nan 8.210 nan 0.000 0.413 256 Y N -0.193 120.075 120.300 -0.053 0.000 2.476 256 Y HA 0.109 4.641 4.550 -0.031 0.000 0.283 256 Y C 2.215 178.160 175.900 0.076 0.000 1.109 256 Y CA 0.578 58.698 58.100 0.033 0.000 1.246 256 Y CB 0.135 38.654 38.460 0.099 0.000 1.068 256 Y HN -0.049 nan 8.280 nan 0.000 0.552 257 R N -1.433 119.190 120.500 0.206 0.000 2.469 257 R HA 0.282 4.604 4.340 -0.030 0.000 0.250 257 R C 1.022 177.373 176.300 0.084 0.000 0.909 257 R CA 0.591 56.788 56.100 0.163 0.000 1.050 257 R CB 0.905 31.329 30.300 0.206 0.000 1.256 257 R HN 0.244 nan 8.270 nan 0.000 0.550 258 G N 1.838 110.661 108.800 0.037 0.000 2.137 258 G HA2 -0.241 3.701 3.960 -0.030 0.000 0.237 258 G HA3 -0.241 3.701 3.960 -0.030 0.000 0.237 258 G C -0.473 174.433 174.900 0.010 0.000 1.002 258 G CA 0.540 45.645 45.100 0.009 0.000 0.702 258 G HN 0.358 nan 8.290 nan 0.000 0.515 259 D N -1.979 118.419 120.400 -0.003 0.000 2.622 259 D HA 0.486 5.107 4.640 -0.030 0.000 0.255 259 D C -0.192 176.065 176.300 -0.071 0.000 1.246 259 D CA -0.650 53.365 54.000 0.026 0.000 0.795 259 D CB 0.618 41.492 40.800 0.123 0.000 1.369 259 D HN -0.036 nan 8.370 nan 0.000 0.425 260 Y N 0.482 120.851 120.300 0.115 0.000 2.426 260 Y HA 0.259 4.791 4.550 -0.031 0.000 0.344 260 Y C -1.406 174.519 175.900 0.042 0.000 1.256 260 Y CA -0.832 57.281 58.100 0.022 0.000 1.451 260 Y CB -0.167 38.259 38.460 -0.057 0.000 1.342 260 Y HN 0.095 nan 8.280 nan 0.000 0.600 261 P HA -0.029 nan 4.420 nan 0.000 0.267 261 P C 0.227 177.602 177.300 0.125 0.000 1.200 261 P CA 0.126 63.306 63.100 0.133 0.000 0.772 261 P CB 0.565 32.314 31.700 0.082 0.000 0.855 262 E N 2.237 122.501 120.200 0.105 0.000 2.097 262 E HA -0.200 4.132 4.350 -0.030 0.000 0.196 262 E C 1.300 177.958 176.600 0.096 0.000 1.000 262 E CA 1.314 57.769 56.400 0.091 0.000 0.804 262 E CB -0.816 28.929 29.700 0.074 0.000 0.740 262 E HN 0.365 nan 8.360 nan 0.000 0.454 263 L N 0.880 122.174 121.223 0.119 0.000 2.341 263 L HA -0.035 4.287 4.340 -0.030 0.000 0.214 263 L C 2.442 179.474 176.870 0.269 0.000 1.115 263 L CA 0.137 55.092 54.840 0.192 0.000 0.820 263 L CB -0.097 42.113 42.059 0.251 0.000 0.944 263 L HN 0.071 nan 8.230 nan 0.000 0.452 264 V N 0.400 120.409 119.914 0.159 0.000 2.295 264 V HA -0.278 3.824 4.120 -0.030 0.000 0.246 264 V C 2.423 178.550 176.094 0.055 0.000 1.049 264 V CA 1.610 64.002 62.300 0.153 0.000 1.024 264 V CB -0.288 31.605 31.823 0.116 0.000 0.648 264 V HN 0.338 nan 8.190 nan 0.000 0.447 265 L N 0.006 121.241 121.223 0.020 0.000 2.046 265 L HA -0.223 4.099 4.340 -0.030 0.000 0.208 265 L C 2.658 179.478 176.870 -0.084 0.000 1.077 265 L CA 2.153 56.954 54.840 -0.065 0.000 0.747 265 L CB -0.662 41.407 42.059 0.017 0.000 0.896 265 L HN 0.485 nan 8.230 nan 0.000 0.432 266 E N 0.174 120.375 120.200 0.002 0.000 2.118 266 E HA -0.296 4.036 4.350 -0.030 0.000 0.195 266 E C 2.160 178.743 176.600 -0.028 0.000 0.992 266 E CA 1.554 57.947 56.400 -0.012 0.000 0.804 266 E CB -0.144 29.575 29.700 0.030 0.000 0.741 266 E HN 0.411 nan 8.360 nan 0.000 0.458 267 F N 0.602 120.465 119.950 -0.145 0.000 2.149 267 F HA 0.156 4.665 4.527 -0.030 0.000 0.294 267 F C 1.756 177.324 175.800 -0.387 0.000 1.095 267 F CA 1.604 59.477 58.000 -0.212 0.000 1.276 267 F CB -0.090 38.864 39.000 -0.076 0.000 1.023 267 F HN 0.068 nan 8.300 nan 0.000 0.480 268 A N -0.446 121.960 122.820 -0.691 0.000 2.585 268 A HA 0.264 4.566 4.320 -0.030 0.000 0.266 268 A C 1.945 178.918 177.584 -1.018 0.000 1.178 268 A CA -0.179 51.138 52.037 -1.200 0.000 0.966 268 A CB -0.561 17.514 19.000 -1.543 0.000 1.170 268 A HN 0.300 nan 8.150 nan 0.000 0.558 269 R N 1.498 121.586 120.500 -0.685 0.000 2.103 269 R HA -0.221 4.101 4.340 -0.030 0.000 0.242 269 R C 1.855 177.834 176.300 -0.534 0.000 1.142 269 R CA 2.134 57.935 56.100 -0.499 0.000 0.960 269 R CB -0.170 29.964 30.300 -0.275 0.000 0.858 269 R HN 0.770 nan 8.270 nan 0.000 0.439 270 E N -0.920 118.849 120.200 -0.718 0.000 2.265 270 E HA -0.206 4.126 4.350 -0.030 0.000 0.196 270 E C 0.874 177.090 176.600 -0.640 0.000 0.996 270 E CA 1.072 57.098 56.400 -0.623 0.000 0.832 270 E CB -0.204 29.132 29.700 -0.606 0.000 0.756 270 E HN 0.490 nan 8.360 nan 0.000 0.491 271 Y N 0.911 120.796 120.300 -0.690 0.000 2.510 271 Y HA 0.309 4.841 4.550 -0.031 0.000 0.273 271 Y C 1.054 176.708 175.900 -0.411 0.000 1.119 271 Y CA -0.403 57.222 58.100 -0.791 0.000 1.286 271 Y CB -0.016 37.886 38.460 -0.930 0.000 1.061 271 Y HN -0.062 nan 8.280 nan 0.000 0.542 272 L N 2.406 123.437 121.223 -0.320 0.000 2.436 272 L HA 0.254 4.576 4.340 -0.030 0.000 0.265 272 L C -2.022 174.787 176.870 -0.103 0.000 1.168 272 L CA -2.051 52.630 54.840 -0.265 0.000 0.815 272 L CB 0.328 42.044 42.059 -0.571 0.000 1.109 272 L HN -0.117 nan 8.230 nan 0.000 0.462 273 P HA -0.012 nan 4.420 nan 0.000 0.266 273 P C -0.599 176.742 177.300 0.067 0.000 1.195 273 P CA -0.182 62.926 63.100 0.015 0.000 0.768 273 P CB 0.368 32.068 31.700 -0.000 0.000 0.838 274 E N 2.799 123.030 120.200 0.051 0.000 2.568 274 E HA -0.132 4.200 4.350 -0.030 0.000 0.262 274 E C 0.389 177.004 176.600 0.025 0.000 0.961 274 E CA 0.424 56.847 56.400 0.038 0.000 0.945 274 E CB -0.231 29.480 29.700 0.019 0.000 0.924 274 E HN 0.386 nan 8.360 nan 0.000 0.467 275 N N 1.687 120.373 118.700 -0.023 0.000 2.800 275 N HA -0.300 4.421 4.740 -0.030 0.000 0.250 275 N C 0.497 175.947 175.510 -0.100 0.000 1.078 275 N CA 1.269 54.270 53.050 -0.082 0.000 0.804 275 N CB -2.016 36.450 38.487 -0.034 0.000 1.135 275 N HN 0.661 nan 8.380 nan 0.000 0.565 276 Y N 0.300 120.547 120.300 -0.087 0.000 2.256 276 Y HA -0.037 4.495 4.550 -0.030 0.000 0.288 276 Y C 2.127 178.055 175.900 0.047 0.000 1.155 276 Y CA 1.692 59.679 58.100 -0.187 0.000 1.203 276 Y CB -0.399 37.791 38.460 -0.449 0.000 0.980 276 Y HN 0.078 nan 8.280 nan 0.000 0.530 277 K N 0.394 120.296 120.400 -0.830 0.000 2.365 277 K HA -0.134 4.168 4.320 -0.030 0.000 0.199 277 K C 0.908 177.414 176.600 -0.156 0.000 1.045 277 K CA 1.118 57.101 56.287 -0.506 0.000 0.962 277 K CB -0.141 32.003 32.500 -0.592 0.000 0.759 277 K HN 0.355 nan 8.250 nan 0.000 0.469 278 D N 1.205 121.541 120.400 -0.106 0.000 2.265 278 D HA -0.153 4.469 4.640 -0.030 0.000 0.208 278 D C 0.907 177.225 176.300 0.030 0.000 0.977 278 D CA 1.067 55.051 54.000 -0.027 0.000 0.871 278 D CB -0.001 40.791 40.800 -0.013 0.000 0.925 278 D HN 0.231 nan 8.370 nan 0.000 0.485 279 D N -0.742 119.720 120.400 0.104 0.000 2.354 279 D HA 0.026 4.648 4.640 -0.030 0.000 0.209 279 D C 1.940 178.285 176.300 0.075 0.000 1.015 279 D CA 0.011 54.084 54.000 0.121 0.000 0.867 279 D CB 0.179 41.127 40.800 0.247 0.000 0.933 279 D HN 0.141 nan 8.370 nan 0.000 0.520 280 M N 0.822 120.466 119.600 0.073 0.000 2.175 280 M HA -0.108 4.354 4.480 -0.030 0.000 0.264 280 M C 2.333 178.636 176.300 0.005 0.000 1.063 280 M CA 0.923 56.244 55.300 0.035 0.000 1.119 280 M CB -0.847 31.770 32.600 0.029 0.000 1.377 280 M HN 0.007 nan 8.290 nan 0.000 0.415 281 S N 0.073 115.775 115.700 0.004 0.000 2.402 281 S HA -0.145 4.307 4.470 -0.030 0.000 0.229 281 S C 1.623 176.220 174.600 -0.005 0.000 1.021 281 S CA 1.305 59.504 58.200 -0.002 0.000 0.974 281 S CB -0.237 62.961 63.200 -0.002 0.000 0.800 281 S HN 0.411 nan 8.310 nan 0.000 0.484 282 E N 1.494 121.692 120.200 -0.003 0.000 2.107 282 E HA 0.140 4.472 4.350 -0.030 0.000 0.191 282 E C 1.900 178.493 176.600 -0.013 0.000 0.982 282 E CA 1.058 57.453 56.400 -0.008 0.000 0.809 282 E CB -0.490 29.208 29.700 -0.003 0.000 0.756 282 E HN 0.597 nan 8.360 nan 0.000 0.459 283 I N 1.124 121.687 120.570 -0.012 0.000 2.423 283 I HA -0.288 3.864 4.170 -0.030 0.000 0.254 283 I C 1.766 177.875 176.117 -0.013 0.000 1.151 283 I CA 1.137 62.432 61.300 -0.008 0.000 1.421 283 I CB -0.191 37.788 38.000 -0.035 0.000 1.079 283 I HN 0.143 nan 8.210 nan 0.000 0.431 284 Q N 0.627 120.408 119.800 -0.032 0.000 2.515 284 Q HA -0.102 4.220 4.340 -0.030 0.000 0.214 284 Q C 0.415 176.379 176.000 -0.060 0.000 0.971 284 Q CA -0.005 55.764 55.803 -0.056 0.000 0.952 284 Q CB -0.227 28.491 28.738 -0.033 0.000 0.999 284 Q HN 0.315 nan 8.270 nan 0.000 0.524 285 E N 2.742 122.916 120.200 -0.045 0.000 2.900 285 E HA -0.157 4.175 4.350 -0.030 0.000 0.259 285 E C -0.327 176.231 176.600 -0.069 0.000 0.918 285 E CA 0.442 56.810 56.400 -0.054 0.000 0.960 285 E CB 0.306 29.963 29.700 -0.071 0.000 0.908 285 E HN 0.017 nan 8.360 nan 0.000 0.511 286 K N 5.523 125.891 120.400 -0.053 0.000 2.451 286 K HA 0.111 4.412 4.320 -0.030 0.000 0.280 286 K C 0.042 176.613 176.600 -0.048 0.000 1.020 286 K CA -0.207 56.052 56.287 -0.048 0.000 1.008 286 K CB 0.131 32.630 32.500 -0.000 0.000 0.917 286 K HN 0.588 nan 8.250 nan 0.000 0.478 287 I N 0.371 120.906 120.570 -0.057 0.000 2.822 287 I HA 0.317 4.469 4.170 -0.030 0.000 0.312 287 I C -0.263 175.868 176.117 0.024 0.000 1.011 287 I CA -0.933 60.337 61.300 -0.050 0.000 1.105 287 I CB 1.895 39.855 38.000 -0.068 0.000 1.291 287 I HN 0.581 nan 8.210 nan 0.000 0.474 288 D N 2.248 122.662 120.400 0.025 0.000 2.324 288 D HA 0.163 4.784 4.640 -0.030 0.000 0.212 288 D C -0.077 176.424 176.300 0.335 0.000 0.984 288 D CA 1.339 55.449 54.000 0.182 0.000 0.885 288 D CB 0.454 41.400 40.800 0.243 0.000 0.996 288 D HN 0.557 nan 8.370 nan 0.000 0.505 289 F N -1.253 118.784 119.950 0.145 0.000 2.686 289 F HA 0.603 5.112 4.527 -0.029 0.000 0.311 289 F C -1.433 174.482 175.800 0.191 0.000 1.128 289 F CA -1.381 56.746 58.000 0.211 0.000 0.946 289 F CB 1.235 40.441 39.000 0.344 0.000 1.336 289 F HN -0.405 nan 8.300 nan 0.000 0.457 290 V N 1.648 121.804 119.914 0.402 0.000 2.448 290 V HA 0.735 4.837 4.120 -0.030 0.000 0.295 290 V C 0.215 176.560 176.094 0.418 0.000 1.025 290 V CA -0.517 61.953 62.300 0.282 0.000 0.859 290 V CB 1.397 33.390 31.823 0.282 0.000 0.988 290 V HN 1.151 nan 8.190 nan 0.000 0.431 291 G N 5.206 114.171 108.800 0.276 0.000 2.325 291 G HA2 0.638 4.580 3.960 -0.030 0.000 0.298 291 G HA3 0.638 4.580 3.960 -0.030 0.000 0.298 291 G C -0.840 174.182 174.900 0.205 0.000 1.134 291 G CA -0.429 44.841 45.100 0.283 0.000 0.876 291 G HN 0.582 nan 8.290 nan 0.000 0.452 292 L N 2.676 124.048 121.223 0.247 0.000 2.322 292 L HA 0.387 4.709 4.340 -0.030 0.000 0.281 292 L C -0.619 176.378 176.870 0.212 0.000 1.014 292 L CA -1.180 53.819 54.840 0.267 0.000 0.815 292 L CB 1.827 44.054 42.059 0.281 0.000 1.247 292 L HN 0.376 nan 8.230 nan 0.000 0.421 293 N N 2.119 120.937 118.700 0.196 0.000 2.487 293 N HA 0.490 5.212 4.740 -0.030 0.000 0.292 293 N C -1.338 174.284 175.510 0.186 0.000 1.108 293 N CA -0.284 52.837 53.050 0.119 0.000 0.956 293 N CB 1.834 40.384 38.487 0.106 0.000 1.176 293 N HN 0.422 nan 8.380 nan 0.000 0.484 294 Y N 0.878 121.097 120.300 -0.135 0.000 2.482 294 Y HA 0.342 4.873 4.550 -0.031 0.000 0.334 294 Y C -1.073 174.659 175.900 -0.280 0.000 1.091 294 Y CA -0.525 57.544 58.100 -0.052 0.000 1.027 294 Y CB 0.826 39.351 38.460 0.108 0.000 1.306 294 Y HN 0.595 nan 8.280 nan 0.000 0.446 295 Y N 1.744 121.563 120.300 -0.802 0.000 2.728 295 Y HA 0.313 4.845 4.550 -0.030 0.000 0.267 295 Y C 0.672 176.284 175.900 -0.481 0.000 1.169 295 Y CA 0.553 58.429 58.100 -0.374 0.000 1.168 295 Y CB 0.937 39.323 38.460 -0.124 0.000 1.370 295 Y HN 0.547 nan 8.280 nan 0.000 0.482 296 S N -0.629 114.665 115.700 -0.678 0.000 2.656 296 S HA 0.816 5.268 4.470 -0.030 0.000 0.273 296 S C -0.554 173.825 174.600 -0.369 0.000 1.168 296 S CA -0.266 57.734 58.200 -0.333 0.000 0.817 296 S CB 1.533 64.587 63.200 -0.244 0.000 1.146 296 S HN 0.318 nan 8.310 nan 0.000 0.475 297 G N -0.137 108.492 108.800 -0.284 0.000 2.511 297 G HA2 0.736 4.678 3.960 -0.030 0.000 0.318 297 G HA3 0.736 4.678 3.960 -0.030 0.000 0.318 297 G C -1.606 172.940 174.900 -0.589 0.000 1.210 297 G CA -0.613 44.300 45.100 -0.310 0.000 0.969 297 G HN 0.743 nan 8.290 nan 0.000 0.484 298 H N -0.135 118.882 119.070 -0.087 0.000 2.947 298 H HA 0.293 4.831 4.556 -0.030 0.000 0.354 298 H C -1.258 174.165 175.328 0.159 0.000 1.085 298 H CA -0.577 55.558 56.048 0.145 0.000 1.253 298 H CB 2.427 32.472 29.762 0.473 0.000 1.757 298 H HN 0.368 nan 8.280 nan 0.000 0.523 299 L N 3.834 125.223 121.223 0.277 0.000 2.305 299 L HA 0.357 4.679 4.340 -0.030 0.000 0.281 299 L C -0.130 176.859 176.870 0.199 0.000 1.085 299 L CA -0.345 54.594 54.840 0.166 0.000 0.813 299 L CB 0.771 42.897 42.059 0.112 0.000 1.157 299 L HN 0.491 nan 8.230 nan 0.000 0.436 300 V N 2.390 122.360 119.914 0.094 0.000 3.040 300 V HA 0.849 4.951 4.120 -0.030 0.000 0.312 300 V C -1.073 175.008 176.094 -0.021 0.000 1.115 300 V CA -0.836 61.452 62.300 -0.021 0.000 0.998 300 V CB 1.983 33.705 31.823 -0.168 0.000 1.042 300 V HN 0.882 nan 8.190 nan 0.000 0.433 301 K N 2.745 123.114 120.400 -0.052 0.000 2.469 301 K HA 0.645 4.947 4.320 -0.030 0.000 0.254 301 K C -1.070 175.527 176.600 -0.005 0.000 0.939 301 K CA -0.706 55.581 56.287 -0.001 0.000 0.812 301 K CB 2.248 34.752 32.500 0.006 0.000 1.301 301 K HN 0.755 nan 8.250 nan 0.000 0.433 302 F N 2.463 122.361 119.950 -0.087 0.000 2.572 302 F HA 0.222 4.730 4.527 -0.031 0.000 0.370 302 F C -0.512 175.237 175.800 -0.086 0.000 1.103 302 F CA 0.684 58.624 58.000 -0.099 0.000 1.286 302 F CB 0.736 39.689 39.000 -0.079 0.000 1.105 302 F HN 0.767 nan 8.300 nan 0.000 0.583 303 D N 7.738 127.560 120.400 -0.963 0.000 2.613 303 D HA 0.258 4.880 4.640 -0.030 0.000 0.230 303 D C -2.418 173.366 176.300 -0.859 0.000 1.365 303 D CA -1.906 51.640 54.000 -0.757 0.000 0.976 303 D CB 1.923 42.511 40.800 -0.354 0.000 1.415 303 D HN 0.224 nan 8.370 nan 0.000 0.589 304 P HA 0.063 nan 4.420 nan 0.000 0.237 304 P C 0.168 177.317 177.300 -0.253 0.000 1.178 304 P CA 0.506 63.296 63.100 -0.517 0.000 0.766 304 P CB 0.633 32.173 31.700 -0.267 0.000 0.876 305 D N -0.675 119.586 120.400 -0.232 0.000 2.392 305 D HA 0.136 4.758 4.640 -0.030 0.000 0.206 305 D C 1.239 177.470 176.300 -0.115 0.000 1.046 305 D CA 0.108 54.028 54.000 -0.132 0.000 0.865 305 D CB 0.371 41.110 40.800 -0.102 0.000 0.969 305 D HN 0.105 nan 8.370 nan 0.000 0.509 309 K N -0.918 119.297 120.400 -0.307 0.000 3.160 309 K HA -0.160 4.142 4.320 -0.030 0.000 0.280 309 K C -0.524 175.886 176.600 -0.317 0.000 1.154 309 K CA 1.147 57.253 56.287 -0.303 0.000 0.822 309 K CB -2.013 30.403 32.500 -0.139 0.000 1.239 309 K HN 0.653 nan 8.250 nan 0.000 0.489 310 V N 0.653 120.383 119.914 -0.308 0.000 2.733 310 V HA 0.431 4.532 4.120 -0.030 0.000 0.306 310 V C -0.122 175.801 176.094 -0.284 0.000 1.084 310 V CA -0.622 61.509 62.300 -0.282 0.000 0.905 310 V CB 2.148 33.796 31.823 -0.291 0.000 1.010 310 V HN 0.288 nan 8.190 nan 0.000 0.424 311 S N 3.022 118.562 115.700 -0.266 0.000 2.566 311 S HA 0.850 5.302 4.470 -0.030 0.000 0.298 311 S C -0.935 173.524 174.600 -0.235 0.000 1.083 311 S CA -0.686 57.394 58.200 -0.200 0.000 0.978 311 S CB 1.642 64.790 63.200 -0.087 0.000 1.073 311 S HN 0.313 nan 8.310 nan 0.000 0.491 312 F N 1.054 121.015 119.950 0.019 0.000 2.399 312 F HA 0.544 5.053 4.527 -0.031 0.000 0.342 312 F C 0.515 176.350 175.800 0.059 0.000 1.106 312 F CA -0.618 57.419 58.000 0.062 0.000 1.196 312 F CB 1.334 40.383 39.000 0.082 0.000 1.163 312 F HN 0.505 nan 8.300 nan 0.000 0.547 313 V N 3.231 123.292 119.914 0.246 0.000 2.487 313 V HA 0.415 4.517 4.120 -0.030 0.000 0.298 313 V C -0.392 175.803 176.094 0.169 0.000 1.028 313 V CA -0.587 61.809 62.300 0.161 0.000 0.860 313 V CB 1.478 33.359 31.823 0.096 0.000 0.991 313 V HN 0.846 nan 8.190 nan 0.000 0.427 314 E N 4.966 125.249 120.200 0.138 0.000 2.398 314 E HA 0.392 4.724 4.350 -0.030 0.000 0.263 314 E C -0.330 176.331 176.600 0.102 0.000 1.046 314 E CA -0.160 56.314 56.400 0.124 0.000 0.908 314 E CB 0.719 30.480 29.700 0.102 0.000 0.963 314 E HN 0.706 nan 8.360 nan 0.000 0.431 315 R N 1.548 122.107 120.500 0.099 0.000 2.750 315 R HA 0.142 4.464 4.340 -0.030 0.000 0.281 315 R C -1.003 175.344 176.300 0.079 0.000 0.972 315 R CA -0.818 55.331 56.100 0.082 0.000 0.912 315 R CB 1.097 31.445 30.300 0.080 0.000 1.187 315 R HN 0.528 nan 8.270 nan 0.000 0.464 316 D N 2.362 122.803 120.400 0.068 0.000 3.085 316 D HA 0.061 4.683 4.640 -0.030 0.000 0.243 316 D C 0.066 176.408 176.300 0.071 0.000 1.232 316 D CA 0.047 54.086 54.000 0.066 0.000 0.913 316 D CB 0.130 40.963 40.800 0.055 0.000 1.108 316 D HN 0.004 nan 8.370 nan 0.000 0.468 317 L N 0.738 122.010 121.223 0.083 0.000 2.387 317 L HA 0.449 4.771 4.340 -0.030 0.000 0.266 317 L C -1.894 175.041 176.870 0.108 0.000 1.059 317 L CA -1.857 53.039 54.840 0.092 0.000 0.801 317 L CB 0.728 42.846 42.059 0.100 0.000 1.223 317 L HN -0.000 nan 8.230 nan 0.000 0.456 318 P HA 0.150 nan 4.420 nan 0.000 0.266 318 P C -0.996 176.416 177.300 0.186 0.000 1.195 318 P CA -0.088 63.102 63.100 0.150 0.000 0.768 318 P CB 0.828 32.626 31.700 0.164 0.000 0.838 319 K N 0.690 121.202 120.400 0.187 0.000 2.375 319 K HA 0.464 4.766 4.320 -0.030 0.000 0.249 319 K C 0.361 177.054 176.600 0.156 0.000 0.942 319 K CA -0.566 55.820 56.287 0.165 0.000 0.806 319 K CB 1.499 34.066 32.500 0.112 0.000 1.227 319 K HN 0.482 nan 8.250 nan 0.000 0.430 320 T N -1.289 113.269 114.554 0.007 0.000 2.770 320 T HA 0.328 4.660 4.350 -0.030 0.000 0.281 320 T C 1.273 175.795 174.700 -0.297 0.000 0.981 320 T CA -0.102 61.793 62.100 -0.341 0.000 0.955 320 T CB 1.110 69.578 68.868 -0.667 0.000 1.060 320 T HN 0.482 nan 8.240 nan 0.000 0.531 321 A N 0.363 122.925 122.820 -0.429 0.000 2.131 321 A HA 0.004 4.306 4.320 -0.030 0.000 0.220 321 A C 2.226 179.588 177.584 -0.369 0.000 1.158 321 A CA 1.075 52.932 52.037 -0.300 0.000 0.665 321 A CB -0.901 17.931 19.000 -0.279 0.000 0.795 321 A HN 0.784 nan 8.150 nan 0.000 0.460 322 M N -1.700 117.538 119.600 -0.603 0.000 2.558 322 M HA 0.119 4.580 4.480 -0.030 0.000 0.255 322 M C 1.536 177.563 176.300 -0.456 0.000 1.113 322 M CA 1.047 55.895 55.300 -0.753 0.000 1.097 322 M CB -0.990 30.554 32.600 -1.760 0.000 1.426 322 M HN 0.781 nan 8.290 nan 0.000 0.488 323 G N -0.044 108.608 108.800 -0.247 0.000 2.136 323 G HA2 -0.187 3.755 3.960 -0.030 0.000 0.242 323 G HA3 -0.187 3.755 3.960 -0.030 0.000 0.242 323 G C -0.605 174.393 174.900 0.163 0.000 0.989 323 G CA -0.329 44.761 45.100 -0.016 0.000 0.682 323 G HN 0.409 nan 8.290 nan 0.000 0.522 324 W N 1.657 122.948 121.300 -0.016 0.000 2.322 324 W HA 0.578 5.219 4.660 -0.032 0.000 0.307 324 W C 0.618 177.147 176.519 0.016 0.000 1.220 324 W CA -1.638 55.702 57.345 -0.009 0.000 1.210 324 W CB 0.212 29.667 29.460 -0.009 0.000 1.223 324 W HN 0.237 nan 8.180 nan 0.000 0.511 325 E N 2.664 122.981 120.200 0.196 0.000 2.366 325 E HA 0.099 4.431 4.350 -0.030 0.000 0.266 325 E C -0.100 176.623 176.600 0.204 0.000 1.015 325 E CA -0.003 56.488 56.400 0.151 0.000 0.906 325 E CB 0.798 30.543 29.700 0.074 0.000 0.979 325 E HN 0.234 nan 8.360 nan 0.000 0.443 326 I N 3.976 124.704 120.570 0.263 0.000 2.308 326 I HA 0.043 4.194 4.170 -0.030 0.000 0.293 326 I C -0.511 175.757 176.117 0.251 0.000 1.078 326 I CA -0.259 61.252 61.300 0.351 0.000 1.292 326 I CB 0.501 38.747 38.000 0.409 0.000 1.423 326 I HN 0.239 nan 8.210 nan 0.000 0.493 327 V N 8.686 128.775 119.914 0.291 0.000 2.383 327 V HA 0.183 4.285 4.120 -0.030 0.000 0.261 327 V C -1.833 174.389 176.094 0.212 0.000 0.987 327 V CA -0.912 61.533 62.300 0.242 0.000 0.853 327 V CB 0.994 32.990 31.823 0.288 0.000 1.095 327 V HN 0.568 nan 8.190 nan 0.000 0.461 328 P HA -0.136 nan 4.420 nan 0.000 0.222 328 P C 1.501 178.691 177.300 -0.183 0.000 1.147 328 P CA 0.893 63.673 63.100 -0.533 0.000 0.790 328 P CB 0.306 31.584 31.700 -0.703 0.000 0.780 329 E N -0.278 119.887 120.200 -0.058 0.000 2.478 329 E HA -0.037 4.295 4.350 -0.030 0.000 0.198 329 E C 1.905 178.413 176.600 -0.154 0.000 1.046 329 E CA 1.158 57.539 56.400 -0.032 0.000 0.870 329 E CB -1.316 28.391 29.700 0.011 0.000 0.818 329 E HN 0.199 nan 8.360 nan 0.000 0.527 330 G N 1.814 110.480 108.800 -0.223 0.000 2.422 330 G HA2 -0.174 3.768 3.960 -0.030 0.000 0.218 330 G HA3 -0.174 3.768 3.960 -0.030 0.000 0.218 330 G C 1.571 176.055 174.900 -0.693 0.000 1.140 330 G CA 0.447 45.241 45.100 -0.510 0.000 0.775 330 G HN 0.325 nan 8.290 nan 0.000 0.545 331 I N -0.791 119.352 120.570 -0.712 0.000 2.439 331 I HA -0.057 4.095 4.170 -0.030 0.000 0.251 331 I C 2.366 178.443 176.117 -0.066 0.000 1.139 331 I CA 0.814 61.848 61.300 -0.444 0.000 1.438 331 I CB 0.012 37.999 38.000 -0.020 0.000 1.085 331 I HN 0.319 nan 8.210 nan 0.000 0.427 332 Y N 0.229 120.461 120.300 -0.113 0.000 2.133 332 Y HA -0.316 4.216 4.550 -0.030 0.000 0.287 332 Y C 2.208 178.077 175.900 -0.051 0.000 1.134 332 Y CA 1.842 59.910 58.100 -0.052 0.000 1.133 332 Y CB -0.945 37.490 38.460 -0.042 0.000 0.987 332 Y HN 0.340 nan 8.280 nan 0.000 0.502 333 W N 0.519 121.567 121.300 -0.420 0.000 2.335 333 W HA -0.260 4.381 4.660 -0.032 0.000 0.311 333 W C 2.154 178.484 176.519 -0.316 0.000 1.213 333 W CA 2.266 59.312 57.345 -0.499 0.000 1.274 333 W CB -0.496 28.584 29.460 -0.633 0.000 1.148 333 W HN 0.212 nan 8.180 nan 0.000 0.498 334 I N 0.374 121.019 120.570 0.125 0.000 2.394 334 I HA -0.225 3.927 4.170 -0.030 0.000 0.251 334 I C 2.194 178.300 176.117 -0.019 0.000 1.136 334 I CA 1.543 62.965 61.300 0.205 0.000 1.425 334 I CB -0.545 37.672 38.000 0.361 0.000 1.079 334 I HN 0.026 nan 8.210 nan 0.000 0.425 335 L N -0.169 120.992 121.223 -0.104 0.000 2.027 335 L HA -0.173 4.149 4.340 -0.030 0.000 0.206 335 L C 2.539 179.263 176.870 -0.243 0.000 1.074 335 L CA 1.047 55.814 54.840 -0.121 0.000 0.745 335 L CB -0.738 41.290 42.059 -0.052 0.000 0.898 335 L HN 0.060 nan 8.230 nan 0.000 0.433 336 K N 0.132 120.281 120.400 -0.419 0.000 2.026 336 K HA -0.159 4.143 4.320 -0.030 0.000 0.208 336 K C 2.079 178.427 176.600 -0.421 0.000 1.048 336 K CA 1.140 57.150 56.287 -0.462 0.000 0.929 336 K CB -0.375 31.721 32.500 -0.674 0.000 0.713 336 K HN 0.151 nan 8.250 nan 0.000 0.439 337 K N 1.028 121.099 120.400 -0.548 0.000 2.063 337 K HA -0.108 4.194 4.320 -0.030 0.000 0.208 337 K C 2.158 178.652 176.600 -0.176 0.000 1.048 337 K CA 0.810 56.805 56.287 -0.487 0.000 0.928 337 K CB -0.596 31.421 32.500 -0.805 0.000 0.713 337 K HN -0.006 nan 8.250 nan 0.000 0.442 338 V N 1.646 121.445 119.914 -0.192 0.000 2.427 338 V HA -0.211 3.891 4.120 -0.030 0.000 0.248 338 V C 2.507 178.476 176.094 -0.209 0.000 1.051 338 V CA 1.826 63.926 62.300 -0.333 0.000 1.048 338 V CB -0.235 31.213 31.823 -0.624 0.000 0.666 338 V HN 0.330 nan 8.190 nan 0.000 0.456 339 K N -0.292 119.991 120.400 -0.195 0.000 2.025 339 K HA -0.210 4.092 4.320 -0.030 0.000 0.207 339 K C 2.044 178.538 176.600 -0.177 0.000 1.049 339 K CA 2.000 58.189 56.287 -0.163 0.000 0.933 339 K CB -0.249 32.161 32.500 -0.149 0.000 0.714 339 K HN 0.602 nan 8.250 nan 0.000 0.438 340 E N 0.305 120.385 120.200 -0.201 0.000 2.085 340 E HA -0.204 4.127 4.350 -0.030 0.000 0.194 340 E C 1.952 178.415 176.600 -0.229 0.000 0.994 340 E CA 1.596 57.877 56.400 -0.198 0.000 0.801 340 E CB 0.082 29.652 29.700 -0.215 0.000 0.743 340 E HN 0.460 nan 8.360 nan 0.000 0.453 341 E N -0.878 119.151 120.200 -0.285 0.000 2.102 341 E HA -0.072 4.259 4.350 -0.030 0.000 0.190 341 E C 1.067 177.214 176.600 -0.755 0.000 0.971 341 E CA 0.777 56.858 56.400 -0.532 0.000 0.821 341 E CB 0.237 29.591 29.700 -0.576 0.000 0.777 341 E HN 0.287 nan 8.360 nan 0.000 0.460 342 Y N -0.757 119.437 120.300 -0.177 0.000 2.432 342 Y HA 0.218 4.750 4.550 -0.031 0.000 0.252 342 Y C 0.222 175.814 175.900 -0.513 0.000 1.097 342 Y CA -0.516 57.340 58.100 -0.407 0.000 1.250 342 Y CB 0.395 38.572 38.460 -0.473 0.000 1.245 342 Y HN -0.112 nan 8.280 nan 0.000 0.522 343 N N 1.409 119.982 118.700 -0.211 0.000 2.688 343 N HA -0.131 4.591 4.740 -0.030 0.000 0.258 343 N C -2.874 172.548 175.510 -0.146 0.000 1.016 343 N CA 0.136 53.089 53.050 -0.163 0.000 0.747 343 N CB -0.391 38.016 38.487 -0.132 0.000 0.895 343 N HN 0.155 nan 8.380 nan 0.000 0.543 344 P HA 0.133 nan 4.420 nan 0.000 0.271 344 P C -1.740 175.605 177.300 0.074 0.000 1.218 344 P CA -1.034 62.092 63.100 0.043 0.000 0.780 344 P CB 0.527 32.301 31.700 0.124 0.000 0.901 345 P HA -0.041 nan 4.420 nan 0.000 0.219 345 P C 0.021 177.380 177.300 0.099 0.000 1.150 345 P CA 1.433 64.595 63.100 0.104 0.000 0.814 345 P CB 0.562 32.340 31.700 0.130 0.000 0.787 346 E N -1.030 119.263 120.200 0.155 0.000 2.314 346 E HA 0.506 4.838 4.350 -0.030 0.000 0.272 346 E C -1.323 175.386 176.600 0.181 0.000 0.884 346 E CA -0.934 55.542 56.400 0.126 0.000 0.753 346 E CB 3.046 32.858 29.700 0.186 0.000 1.213 346 E HN -0.307 nan 8.360 nan 0.000 0.432 347 V N 2.388 122.330 119.914 0.048 0.000 2.735 347 V HA 0.450 4.552 4.120 -0.030 0.000 0.310 347 V C -1.391 174.692 176.094 -0.019 0.000 1.061 347 V CA -0.810 61.566 62.300 0.126 0.000 0.913 347 V CB 1.236 33.106 31.823 0.079 0.000 1.005 347 V HN 0.583 nan 8.190 nan 0.000 0.428 348 Y N 2.896 123.306 120.300 0.183 0.000 2.485 348 Y HA 0.564 5.095 4.550 -0.031 0.000 0.345 348 Y C 0.057 176.061 175.900 0.174 0.000 0.998 348 Y CA -1.108 57.071 58.100 0.131 0.000 1.059 348 Y CB 1.847 40.361 38.460 0.090 0.000 1.234 348 Y HN 0.341 nan 8.280 nan 0.000 0.461 349 I N 3.129 123.903 120.570 0.339 0.000 2.294 349 I HA 0.041 4.193 4.170 -0.030 0.000 0.295 349 I C 1.098 177.365 176.117 0.249 0.000 1.098 349 I CA 0.129 61.592 61.300 0.273 0.000 1.277 349 I CB 0.376 38.554 38.000 0.298 0.000 1.434 349 I HN 0.813 nan 8.210 nan 0.000 0.498 350 T N 2.379 117.027 114.554 0.156 0.000 3.081 350 T HA 0.210 4.542 4.350 -0.030 0.000 0.255 350 T C 0.529 175.233 174.700 0.007 0.000 1.113 350 T CA 0.199 62.291 62.100 -0.013 0.000 1.082 350 T CB 0.299 69.113 68.868 -0.089 0.000 0.939 350 T HN 0.572 nan 8.240 nan 0.000 0.506 351 E N 0.720 120.935 120.200 0.025 0.000 2.388 351 E HA 0.395 4.727 4.350 -0.030 0.000 0.289 351 E C -1.541 174.950 176.600 -0.182 0.000 0.944 351 E CA -0.668 55.744 56.400 0.021 0.000 0.792 351 E CB 1.731 31.468 29.700 0.061 0.000 1.239 351 E HN 0.246 nan 8.360 nan 0.000 0.412 352 N N 1.883 120.486 118.700 -0.162 0.000 2.452 352 N HA 0.597 5.319 4.740 -0.030 0.000 0.277 352 N C -1.225 174.368 175.510 0.137 0.000 1.078 352 N CA -0.218 52.724 53.050 -0.179 0.000 0.947 352 N CB 2.164 40.673 38.487 0.037 0.000 1.655 352 N HN 0.644 nan 8.380 nan 0.000 0.490 353 G N 0.786 109.742 108.800 0.260 0.000 2.340 353 G HA2 0.705 4.647 3.960 -0.030 0.000 0.299 353 G HA3 0.705 4.647 3.960 -0.030 0.000 0.299 353 G C -2.125 172.808 174.900 0.056 0.000 1.291 353 G CA -0.026 45.286 45.100 0.354 0.000 0.841 353 G HN 0.743 nan 8.290 nan 0.000 0.500 354 A N -1.450 121.309 122.820 -0.103 0.000 2.572 354 A HA 1.008 5.310 4.320 -0.030 0.000 0.295 354 A C -0.422 176.638 177.584 -0.873 0.000 1.072 354 A CA 0.219 51.880 52.037 -0.626 0.000 0.691 354 A CB 1.429 19.789 19.000 -1.067 0.000 1.291 354 A HN 2.432 nan 8.150 nan 0.000 0.404 355 A N 0.827 122.812 122.820 -1.391 0.000 2.288 355 A HA 0.856 5.158 4.320 -0.030 0.000 0.320 355 A C -1.217 175.743 177.584 -1.040 0.000 1.217 355 A CA -0.203 51.061 52.037 -1.287 0.000 0.840 355 A CB 0.064 18.148 19.000 -1.526 0.000 1.179 355 A HN 0.824 nan 8.150 nan 0.000 0.504 356 F N -0.208 119.556 119.950 -0.311 0.000 2.613 356 F HA 0.327 4.836 4.527 -0.030 0.000 0.314 356 F C -0.484 175.247 175.800 -0.115 0.000 1.075 356 F CA -0.991 56.903 58.000 -0.176 0.000 0.945 356 F CB 1.965 40.897 39.000 -0.113 0.000 1.310 356 F HN 0.602 nan 8.300 nan 0.000 0.467 357 D N 1.460 121.949 120.400 0.149 0.000 2.541 357 D HA 0.105 4.726 4.640 -0.030 0.000 0.231 357 D C -0.939 175.419 176.300 0.097 0.000 1.163 357 D CA 0.024 54.075 54.000 0.085 0.000 1.077 357 D CB -0.320 40.518 40.800 0.064 0.000 1.110 357 D HN 0.210 nan 8.370 nan 0.000 0.499 358 D N 1.077 121.551 120.400 0.125 0.000 2.424 358 D HA 0.115 4.736 4.640 -0.030 0.000 0.244 358 D C 0.304 176.669 176.300 0.109 0.000 1.134 358 D CA -0.050 54.026 54.000 0.126 0.000 0.881 358 D CB 1.366 42.297 40.800 0.218 0.000 1.191 358 D HN 0.041 nan 8.370 nan 0.000 0.445 359 V N -0.239 119.664 119.914 -0.018 0.000 2.735 359 V HA 0.342 4.444 4.120 -0.030 0.000 0.310 359 V C 0.148 176.085 176.094 -0.261 0.000 1.061 359 V CA -1.298 60.943 62.300 -0.098 0.000 0.913 359 V CB 1.832 33.627 31.823 -0.046 0.000 1.005 359 V HN 0.308 nan 8.190 nan 0.000 0.428 360 V N 3.871 123.555 119.914 -0.382 0.000 2.439 360 V HA 0.461 4.563 4.120 -0.030 0.000 0.271 360 V C 0.775 176.741 176.094 -0.212 0.000 1.040 360 V CA 0.541 62.608 62.300 -0.389 0.000 1.002 360 V CB 0.742 32.283 31.823 -0.470 0.000 1.000 360 V HN 1.308 nan 8.190 nan 0.000 0.477 361 S N 3.811 119.394 115.700 -0.195 0.000 2.624 361 S HA 0.436 4.887 4.470 -0.030 0.000 0.263 361 S C 1.467 176.027 174.600 -0.066 0.000 1.287 361 S CA 0.243 58.389 58.200 -0.090 0.000 0.990 361 S CB 1.175 64.364 63.200 -0.019 0.000 0.950 361 S HN 1.363 nan 8.310 nan 0.000 0.561 362 E N 0.808 120.993 120.200 -0.025 0.000 2.130 362 E HA -0.239 4.093 4.350 -0.030 0.000 0.196 362 E C 1.241 177.833 176.600 -0.013 0.000 0.998 362 E CA 1.923 58.312 56.400 -0.018 0.000 0.806 362 E CB -1.728 nan 29.700 nan 0.000 0.738 362 E HN 1.028 nan 8.360 nan 0.000 0.459 363 D N -2.461 117.945 120.400 0.010 0.000 2.378 363 D HA 0.277 4.899 4.640 -0.030 0.000 0.227 363 D C 1.409 177.703 176.300 -0.011 0.000 1.012 363 D CA 0.878 54.891 54.000 0.021 0.000 0.905 363 D CB 0.026 40.873 40.800 0.078 0.000 0.895 363 D HN 0.760 nan 8.370 nan 0.000 0.532 364 G N -0.238 108.529 108.800 -0.056 0.000 2.143 364 G HA2 -0.279 3.662 3.960 -0.030 0.000 0.249 364 G HA3 -0.279 3.662 3.960 -0.030 0.000 0.249 364 G C 0.209 175.035 174.900 -0.123 0.000 0.981 364 G CA 0.017 45.067 45.100 -0.083 0.000 0.665 364 G HN 0.352 nan 8.290 nan 0.000 0.528 365 R N -1.078 119.306 120.500 -0.193 0.000 2.939 365 R HA 0.739 5.061 4.340 -0.030 0.000 0.254 365 R C -0.637 175.360 176.300 -0.505 0.000 1.123 365 R CA -0.772 55.158 56.100 -0.284 0.000 1.020 365 R CB 1.586 31.763 30.300 -0.205 0.000 1.206 365 R HN 0.253 nan 8.270 nan 0.000 0.491 366 V N 2.909 122.562 119.914 -0.435 0.000 2.325 366 V HA 0.207 4.309 4.120 -0.030 0.000 0.280 366 V C -0.446 175.486 176.094 -0.270 0.000 1.016 366 V CA -0.744 61.339 62.300 -0.361 0.000 0.818 366 V CB 0.886 32.580 31.823 -0.216 0.000 1.019 366 V HN 0.531 nan 8.190 nan 0.000 0.434 367 H N 4.173 123.227 119.070 -0.026 0.000 2.882 367 H HA 0.229 4.766 4.556 -0.031 0.000 0.258 367 H C -0.153 175.149 175.328 -0.043 0.000 1.579 367 H CA -0.684 55.352 56.048 -0.019 0.000 1.340 367 H CB 0.223 29.969 29.762 -0.026 0.000 1.645 367 H HN 0.731 nan 8.280 nan 0.000 0.541 368 D N 1.646 122.074 120.400 0.047 0.000 2.767 368 D HA -0.008 4.614 4.640 -0.030 0.000 0.241 368 D C 1.205 177.461 176.300 -0.074 0.000 1.187 368 D CA -0.557 53.428 54.000 -0.024 0.000 0.999 368 D CB 0.724 41.534 40.800 0.016 0.000 1.042 368 D HN 0.169 nan 8.370 nan 0.000 0.510 369 Q N 1.735 121.481 119.800 -0.091 0.000 2.124 369 Q HA -0.219 4.103 4.340 -0.030 0.000 0.202 369 Q C 1.415 177.297 176.000 -0.196 0.000 0.977 369 Q CA 1.811 57.536 55.803 -0.130 0.000 0.850 369 Q CB -0.188 28.489 28.738 -0.101 0.000 0.901 369 Q HN 0.509 nan 8.270 nan 0.000 0.429 370 N N -0.213 118.298 118.700 -0.316 0.000 2.149 370 N HA -0.239 4.482 4.740 -0.030 0.000 0.188 370 N C 1.594 176.919 175.510 -0.309 0.000 1.019 370 N CA 1.856 54.576 53.050 -0.551 0.000 0.857 370 N CB -0.565 37.166 38.487 -1.260 0.000 0.997 370 N HN 0.277 nan 8.380 nan 0.000 0.426 371 R N 0.167 120.589 120.500 -0.131 0.000 2.093 371 R HA 0.221 4.543 4.340 -0.030 0.000 0.224 371 R C 2.155 178.486 176.300 0.051 0.000 1.101 371 R CA 0.516 56.734 56.100 0.197 0.000 0.979 371 R CB -0.121 30.303 30.300 0.206 0.000 0.877 371 R HN 0.217 nan 8.270 nan 0.000 0.441 372 I N 1.301 121.765 120.570 -0.176 0.000 2.127 372 I HA -0.305 3.847 4.170 -0.030 0.000 0.241 372 I C 1.488 177.312 176.117 -0.488 0.000 1.075 372 I CA 1.464 62.413 61.300 -0.584 0.000 1.334 372 I CB -0.440 37.154 38.000 -0.676 0.000 1.040 372 I HN 0.210 nan 8.210 nan 0.000 0.405 373 D N 0.197 120.468 120.400 -0.216 0.000 2.123 373 D HA -0.256 4.366 4.640 -0.030 0.000 0.196 373 D C 1.897 178.251 176.300 0.089 0.000 0.992 373 D CA 1.500 55.456 54.000 -0.074 0.000 0.833 373 D CB -0.546 40.236 40.800 -0.029 0.000 0.954 373 D HN 0.382 nan 8.370 nan 0.000 0.455 374 Y N 1.045 121.411 120.300 0.109 0.000 2.114 374 Y HA -0.192 4.339 4.550 -0.031 0.000 0.284 374 Y C 2.065 178.205 175.900 0.399 0.000 1.143 374 Y CA 1.198 59.490 58.100 0.320 0.000 1.135 374 Y CB -0.480 38.223 38.460 0.405 0.000 0.980 374 Y HN -0.141 nan 8.280 nan 0.000 0.499 375 L N 1.009 122.552 121.223 0.534 0.000 2.012 375 L HA -0.214 4.108 4.340 -0.030 0.000 0.210 375 L C 2.532 179.651 176.870 0.416 0.000 1.073 375 L CA 1.949 57.099 54.840 0.517 0.000 0.748 375 L CB -1.268 41.060 42.059 0.449 0.000 0.891 375 L HN 0.184 nan 8.230 nan 0.000 0.431 376 K N -0.788 119.719 120.400 0.179 0.000 2.059 376 K HA -0.245 4.057 4.320 -0.030 0.000 0.212 376 K C 2.041 178.788 176.600 0.244 0.000 1.050 376 K CA 1.706 58.186 56.287 0.322 0.000 0.927 376 K CB -0.197 32.371 32.500 0.114 0.000 0.714 376 K HN 0.336 nan 8.250 nan 0.000 0.447 377 A N -0.025 122.877 122.820 0.137 0.000 1.930 377 A HA -0.158 4.144 4.320 -0.030 0.000 0.217 377 A C 1.657 179.233 177.584 -0.015 0.000 1.175 377 A CA 1.620 53.669 52.037 0.019 0.000 0.627 377 A CB -0.626 18.323 19.000 -0.084 0.000 0.815 377 A HN 0.410 nan 8.150 nan 0.000 0.443 378 H N -0.601 118.533 119.070 0.106 0.000 2.372 378 H HA 0.145 4.682 4.556 -0.031 0.000 0.301 378 H C 1.858 177.347 175.328 0.268 0.000 1.065 378 H CA 1.436 57.593 56.048 0.182 0.000 1.364 378 H CB -0.160 29.736 29.762 0.224 0.000 1.406 378 H HN 0.420 nan 8.280 nan 0.000 0.521 379 I N 0.245 121.041 120.570 0.377 0.000 2.335 379 I HA -0.227 3.925 4.170 -0.030 0.000 0.251 379 I C 2.580 178.951 176.117 0.423 0.000 1.129 379 I CA 1.410 62.892 61.300 0.303 0.000 1.402 379 I CB -0.364 37.772 38.000 0.226 0.000 1.069 379 I HN 0.374 nan 8.210 nan 0.000 0.424 380 G N -0.308 108.668 108.800 0.294 0.000 2.403 380 G HA2 -0.172 3.770 3.960 -0.030 0.000 0.216 380 G HA3 -0.172 3.770 3.960 -0.030 0.000 0.216 380 G C 1.595 176.640 174.900 0.242 0.000 1.154 380 G CA 0.199 45.429 45.100 0.217 0.000 0.784 380 G HN 0.273 nan 8.290 nan 0.000 0.538 381 Q N 0.419 120.333 119.800 0.191 0.000 2.172 381 Q HA 0.102 4.424 4.340 -0.030 0.000 0.200 381 Q C 2.864 179.016 176.000 0.254 0.000 0.964 381 Q CA 1.131 57.030 55.803 0.161 0.000 0.855 381 Q CB -0.366 28.428 28.738 0.093 0.000 0.918 381 Q HN 0.462 nan 8.270 nan 0.000 0.444 382 A N -0.238 122.773 122.820 0.319 0.000 1.929 382 A HA -0.153 4.148 4.320 -0.030 0.000 0.216 382 A C 1.852 179.576 177.584 0.233 0.000 1.176 382 A CA 0.955 53.196 52.037 0.341 0.000 0.628 382 A CB -0.919 18.369 19.000 0.480 0.000 0.816 382 A HN 0.515 nan 8.150 nan 0.000 0.444 383 W N 1.064 122.349 121.300 -0.026 0.000 2.335 383 W HA -0.173 4.475 4.660 -0.020 0.000 0.311 383 W C 2.173 178.540 176.519 -0.254 0.000 1.213 383 W CA 2.190 59.258 57.345 -0.462 0.000 1.274 383 W CB 0.009 29.180 29.460 -0.481 0.000 1.148 383 W HN 0.160 nan 8.180 nan 0.000 0.498 384 K N 0.614 121.068 120.400 0.091 0.000 2.001 384 K HA -0.249 4.053 4.320 -0.030 0.000 0.214 384 K C 2.129 178.670 176.600 -0.099 0.000 1.050 384 K CA 2.023 58.272 56.287 -0.065 0.000 0.934 384 K CB -1.070 31.430 32.500 0.002 0.000 0.718 384 K HN 0.223 nan 8.250 nan 0.000 0.443 385 A N 1.745 124.643 122.820 0.130 0.000 1.915 385 A HA -0.230 4.072 4.320 -0.030 0.000 0.220 385 A C 2.294 179.824 177.584 -0.091 0.000 1.198 385 A CA 2.149 54.242 52.037 0.094 0.000 0.647 385 A CB -0.805 18.255 19.000 0.100 0.000 0.825 385 A HN 0.420 nan 8.150 nan 0.000 0.456 386 I N -0.526 119.927 120.570 -0.196 0.000 2.208 386 I HA -0.311 3.841 4.170 -0.030 0.000 0.245 386 I C 2.634 178.538 176.117 -0.355 0.000 1.097 386 I CA 1.418 62.554 61.300 -0.272 0.000 1.363 386 I CB -0.509 37.267 38.000 -0.373 0.000 1.051 386 I HN 0.372 nan 8.210 nan 0.000 0.413 387 Q N 0.812 120.286 119.800 -0.544 0.000 2.135 387 Q HA -0.229 4.093 4.340 -0.030 0.000 0.204 387 Q C 1.688 177.531 176.000 -0.262 0.000 0.981 387 Q CA 1.496 56.998 55.803 -0.502 0.000 0.856 387 Q CB -0.521 27.805 28.738 -0.687 0.000 0.902 387 Q HN 0.533 nan 8.270 nan 0.000 0.425 388 E N -0.610 119.484 120.200 -0.177 0.000 2.463 388 E HA 0.162 4.494 4.350 -0.030 0.000 0.191 388 E C 0.659 177.199 176.600 -0.099 0.000 1.083 388 E CA 0.510 56.852 56.400 -0.096 0.000 0.872 388 E CB -0.115 29.575 29.700 -0.018 0.000 0.966 388 E HN 0.514 nan 8.360 nan 0.000 0.491 389 G N -0.146 108.582 108.800 -0.120 0.000 2.157 389 G HA2 -0.277 3.665 3.960 -0.030 0.000 0.248 389 G HA3 -0.277 3.665 3.960 -0.030 0.000 0.248 389 G C 0.315 175.164 174.900 -0.085 0.000 0.979 389 G CA 0.083 45.125 45.100 -0.097 0.000 0.650 389 G HN 0.187 nan 8.290 nan 0.000 0.529 390 V N 2.770 122.630 119.914 -0.090 0.000 2.493 390 V HA 0.254 4.356 4.120 -0.030 0.000 0.292 390 V C -0.694 175.371 176.094 -0.049 0.000 1.016 390 V CA -0.078 62.178 62.300 -0.074 0.000 1.097 390 V CB 1.015 32.793 31.823 -0.075 0.000 0.947 390 V HN 0.275 nan 8.190 nan 0.000 0.479 391 P HA 0.088 nan 4.420 nan 0.000 0.232 391 P C -0.375 176.900 177.300 -0.042 0.000 1.738 391 P CA -0.339 62.743 63.100 -0.030 0.000 0.948 391 P CB 0.095 31.783 31.700 -0.020 0.000 1.943 392 L N 1.795 123.017 121.223 -0.000 0.000 2.369 392 L HA 0.114 4.436 4.340 -0.030 0.000 0.279 392 L C 1.228 178.080 176.870 -0.030 0.000 1.108 392 L CA 0.641 55.494 54.840 0.022 0.000 0.852 392 L CB 0.426 42.597 42.059 0.187 0.000 1.169 392 L HN -0.092 nan 8.230 nan 0.000 0.452 393 K N 3.855 123.972 120.400 -0.472 0.000 2.354 393 K HA 0.447 4.749 4.320 -0.030 0.000 0.194 393 K C 0.468 176.376 176.600 -1.153 0.000 1.038 393 K CA 0.474 56.331 56.287 -0.718 0.000 1.052 393 K CB 0.833 32.805 32.500 -0.879 0.000 0.861 393 K HN 0.754 nan 8.250 nan 0.000 0.535 394 G N 0.379 108.467 108.800 -1.187 0.000 2.547 394 G HA2 0.370 4.311 3.960 -0.030 0.000 0.291 394 G HA3 0.370 4.311 3.960 -0.030 0.000 0.291 394 G C -2.379 172.296 174.900 -0.375 0.000 1.471 394 G CA -0.661 43.751 45.100 -1.146 0.000 0.798 394 G HN 0.021 nan 8.290 nan 0.000 0.504 395 Y N 0.157 120.176 120.300 -0.469 0.000 2.396 395 Y HA 0.755 5.289 4.550 -0.026 0.000 0.332 395 Y C -1.949 173.934 175.900 -0.030 0.000 1.034 395 Y CA -1.581 56.538 58.100 0.032 0.000 1.057 395 Y CB 1.639 40.231 38.460 0.220 0.000 1.220 395 Y HN 0.461 nan 8.280 nan 0.000 0.440 396 F N 5.246 125.031 119.950 -0.274 0.000 2.507 396 F HA 0.590 5.101 4.527 -0.027 0.000 0.325 396 F C -0.547 175.075 175.800 -0.296 0.000 1.116 396 F CA -1.261 56.654 58.000 -0.141 0.000 0.930 396 F CB 1.736 40.681 39.000 -0.092 0.000 1.146 396 F HN 0.206 nan 8.300 nan 0.000 0.447 397 V N 3.102 123.039 119.914 0.039 0.000 2.530 397 V HA 0.024 4.125 4.120 -0.030 0.000 0.282 397 V C -0.399 175.791 176.094 0.161 0.000 1.048 397 V CA -0.705 61.605 62.300 0.018 0.000 0.997 397 V CB 0.958 32.691 31.823 -0.150 0.000 0.987 397 V HN 0.753 nan 8.190 nan 0.000 0.477 398 W N 5.157 126.504 121.300 0.079 0.000 2.335 398 W HA 0.600 5.242 4.660 -0.031 0.000 0.307 398 W C -0.148 176.491 176.519 0.199 0.000 1.117 398 W CA -0.128 57.293 57.345 0.127 0.000 1.228 398 W CB 1.702 31.260 29.460 0.162 0.000 1.240 398 W HN 0.624 nan 8.180 nan 0.000 0.468 399 S N 4.097 119.664 115.700 -0.222 0.000 2.667 399 S HA 0.295 4.747 4.470 -0.030 0.000 0.292 399 S C 0.491 174.924 174.600 -0.279 0.000 1.126 399 S CA -0.708 57.089 58.200 -0.671 0.000 0.881 399 S CB 1.502 63.829 63.200 -1.454 0.000 1.132 399 S HN 0.535 nan 8.310 nan 0.000 0.492 400 L N 2.601 123.689 121.223 -0.226 0.000 1.997 400 L HA 0.188 4.509 4.340 -0.030 0.000 0.216 400 L C -0.035 176.760 176.870 -0.125 0.000 1.074 400 L CA 2.077 56.849 54.840 -0.114 0.000 0.763 400 L CB -0.545 41.468 42.059 -0.076 0.000 0.890 400 L HN 0.645 nan 8.230 nan 0.000 0.434 401 L N -0.303 120.816 121.223 -0.174 0.000 2.354 401 L HA 0.371 4.693 4.340 -0.030 0.000 0.269 401 L C -0.439 176.367 176.870 -0.107 0.000 1.005 401 L CA -1.262 53.508 54.840 -0.117 0.000 0.819 401 L CB 1.258 43.269 42.059 -0.080 0.000 1.311 401 L HN -0.110 nan 8.230 nan 0.000 0.423 402 D N 2.017 122.373 120.400 -0.072 0.000 2.478 402 D HA 0.164 4.786 4.640 -0.030 0.000 0.234 402 D C -0.411 175.966 176.300 0.129 0.000 1.154 402 D CA 0.707 54.707 54.000 0.000 0.000 0.874 402 D CB 0.523 41.240 40.800 -0.138 0.000 1.198 402 D HN 0.700 nan 8.370 nan 0.000 0.455 403 N N -0.864 117.968 118.700 0.220 0.000 3.378 403 N HA 0.200 4.922 4.740 -0.030 0.000 0.294 403 N C -1.407 174.186 175.510 0.138 0.000 1.544 403 N CA -0.904 52.285 53.050 0.231 0.000 0.872 403 N CB 0.111 38.626 38.487 0.046 0.000 1.670 403 N HN 0.203 nan 8.380 nan 0.000 0.551 404 F N 0.987 120.796 119.950 -0.236 0.000 2.502 404 F HA 0.245 4.754 4.527 -0.031 0.000 0.361 404 F C 0.779 176.176 175.800 -0.670 0.000 1.157 404 F CA -0.240 57.317 58.000 -0.739 0.000 1.096 404 F CB 0.328 38.877 39.000 -0.752 0.000 1.141 404 F HN 0.641 nan 8.300 nan 0.000 0.579 405 E N 7.266 126.966 120.200 -0.834 0.000 2.392 405 E HA 0.150 4.482 4.350 -0.030 0.000 0.307 405 E C -0.201 175.993 176.600 -0.676 0.000 1.505 405 E CA 0.032 56.069 56.400 -0.606 0.000 1.716 405 E CB -0.581 29.034 29.700 -0.141 0.000 1.450 405 E HN 0.705 nan 8.360 nan 0.000 0.484 406 W N 0.417 121.098 121.300 -1.031 0.000 1.922 406 W HA -0.470 4.171 4.660 -0.031 0.000 0.275 406 W C 1.850 178.141 176.519 -0.380 0.000 1.129 406 W CA 0.708 57.564 57.345 -0.816 0.000 1.077 406 W CB -1.686 27.515 29.460 -0.432 0.000 0.883 406 W HN 0.258 nan 8.180 nan 0.000 0.546 407 A N 0.019 123.142 122.820 0.504 0.000 2.139 407 A HA -0.198 4.104 4.320 -0.030 0.000 0.221 407 A C 1.639 179.318 177.584 0.159 0.000 1.159 407 A CA 2.161 54.461 52.037 0.438 0.000 0.662 407 A CB -0.589 18.720 19.000 0.515 0.000 0.796 407 A HN 0.493 nan 8.150 nan 0.000 0.463 408 E N -0.882 119.335 120.200 0.029 0.000 2.435 408 E HA 0.216 4.548 4.350 -0.030 0.000 0.195 408 E C 1.506 178.011 176.600 -0.158 0.000 1.029 408 E CA 0.638 57.014 56.400 -0.039 0.000 0.865 408 E CB -0.414 29.271 29.700 -0.026 0.000 0.833 408 E HN 0.666 nan 8.360 nan 0.000 0.510 409 G N 1.243 109.795 108.800 -0.414 0.000 2.566 409 G HA2 -0.354 3.588 3.960 -0.030 0.000 0.280 409 G HA3 -0.354 3.588 3.960 -0.030 0.000 0.280 409 G C 0.356 174.916 174.900 -0.567 0.000 1.225 409 G CA 0.399 45.167 45.100 -0.553 0.000 0.966 409 G HN 0.302 nan 8.290 nan 0.000 0.560 410 Y N 1.821 122.087 120.300 -0.057 0.000 2.529 410 Y HA 0.258 4.789 4.550 -0.031 0.000 0.290 410 Y C 2.929 178.841 175.900 0.019 0.000 1.177 410 Y CA 1.227 59.290 58.100 -0.061 0.000 1.305 410 Y CB 0.061 38.378 38.460 -0.238 0.000 1.047 410 Y HN 0.604 nan 8.280 nan 0.000 0.522 411 S N -1.099 114.640 115.700 0.065 0.000 2.522 411 S HA 0.019 4.470 4.470 -0.030 0.000 0.227 411 S C 0.515 175.118 174.600 0.004 0.000 0.986 411 S CA 0.227 58.456 58.200 0.049 0.000 0.929 411 S CB -0.008 63.202 63.200 0.017 0.000 0.769 411 S HN -0.040 nan 8.310 nan 0.000 0.529 412 K N 1.793 122.184 120.400 -0.014 0.000 2.323 412 K HA 0.449 4.751 4.320 -0.030 0.000 0.259 412 K C -0.910 175.689 176.600 -0.002 0.000 0.947 412 K CA -0.202 56.041 56.287 -0.075 0.000 0.819 412 K CB 1.728 34.175 32.500 -0.090 0.000 1.109 412 K HN 0.223 nan 8.250 nan 0.000 0.429 413 R N 2.524 122.960 120.500 -0.107 0.000 2.288 413 R HA 0.346 4.668 4.340 -0.030 0.000 0.326 413 R C 0.061 176.290 176.300 -0.119 0.000 0.959 413 R CA -0.247 55.833 56.100 -0.034 0.000 0.834 413 R CB 0.542 30.821 30.300 -0.035 0.000 1.157 413 R HN 0.515 nan 8.270 nan 0.000 0.470 414 F N 0.226 120.172 119.950 -0.007 0.000 2.682 414 F HA 0.240 4.748 4.527 -0.031 0.000 0.308 414 F C 1.603 177.392 175.800 -0.019 0.000 1.093 414 F CA -0.314 57.704 58.000 0.030 0.000 1.244 414 F CB 0.949 40.082 39.000 0.221 0.000 1.052 414 F HN 0.593 nan 8.300 nan 0.000 0.573 415 G N 0.954 109.806 108.800 0.086 0.000 2.569 415 G HA2 0.288 4.230 3.960 -0.030 0.000 0.249 415 G HA3 0.288 4.230 3.960 -0.030 0.000 0.249 415 G C 0.975 175.893 174.900 0.029 0.000 1.216 415 G CA -0.332 44.769 45.100 0.002 0.000 0.845 415 G HN 0.410 nan 8.290 nan 0.000 0.568 416 I N -1.475 119.098 120.570 0.006 0.000 3.860 416 I HA 0.291 4.442 4.170 -0.030 0.000 0.319 416 I C -0.257 175.851 176.117 -0.015 0.000 1.279 416 I CA -0.145 61.168 61.300 0.021 0.000 1.220 416 I CB 0.235 38.255 38.000 0.032 0.000 1.027 416 I HN 0.014 nan 8.210 nan 0.000 0.428 417 V N 1.454 121.351 119.914 -0.028 0.000 2.417 417 V HA 0.288 4.390 4.120 -0.030 0.000 0.291 417 V C -0.612 175.483 176.094 0.001 0.000 1.024 417 V CA -0.692 61.590 62.300 -0.030 0.000 0.861 417 V CB 1.175 32.966 31.823 -0.054 0.000 0.985 417 V HN 0.188 nan 8.190 nan 0.000 0.436 418 Y N 4.488 124.727 120.300 -0.102 0.000 2.411 418 Y HA 0.485 5.016 4.550 -0.031 0.000 0.333 418 Y C -0.067 175.733 175.900 -0.167 0.000 1.186 418 Y CA 0.208 58.234 58.100 -0.123 0.000 1.381 418 Y CB 1.219 39.610 38.460 -0.116 0.000 1.273 418 Y HN 0.407 nan 8.280 nan 0.000 0.546 419 V N 5.898 125.421 119.914 -0.652 0.000 2.483 419 V HA 0.154 4.255 4.120 -0.030 0.000 0.297 419 V C -0.976 174.582 176.094 -0.894 0.000 1.027 419 V CA -1.048 60.901 62.300 -0.585 0.000 0.855 419 V CB 1.593 33.098 31.823 -0.529 0.000 0.995 419 V HN 0.727 nan 8.190 nan 0.000 0.424 420 D N 3.548 123.726 120.400 -0.370 0.000 2.365 420 D HA 0.202 4.824 4.640 -0.030 0.000 0.237 420 D C 0.463 176.601 176.300 -0.270 0.000 1.190 420 D CA -0.076 53.795 54.000 -0.214 0.000 0.867 420 D CB 0.884 41.702 40.800 0.030 0.000 1.050 420 D HN 0.444 nan 8.370 nan 0.000 0.491 421 Y N 1.821 122.059 120.300 -0.104 0.000 2.352 421 Y HA -0.161 4.371 4.550 -0.030 0.000 0.292 421 Y C 2.624 178.463 175.900 -0.101 0.000 1.136 421 Y CA 1.114 59.126 58.100 -0.145 0.000 1.227 421 Y CB -0.575 37.744 38.460 -0.236 0.000 0.991 421 Y HN 0.444 nan 8.280 nan 0.000 0.545 422 S N -1.326 114.410 115.700 0.060 0.000 2.399 422 S HA -0.157 4.295 4.470 -0.030 0.000 0.231 422 S C 1.790 176.398 174.600 0.013 0.000 1.022 422 S CA 1.592 59.810 58.200 0.031 0.000 0.983 422 S CB -0.929 62.287 63.200 0.027 0.000 0.803 422 S HN 0.576 nan 8.310 nan 0.000 0.480 423 T N -3.335 111.220 114.554 0.003 0.000 3.003 423 T HA 0.250 4.582 4.350 -0.030 0.000 0.261 423 T C 0.390 175.083 174.700 -0.011 0.000 1.003 423 T CA -0.037 62.061 62.100 -0.005 0.000 0.917 423 T CB 0.026 68.890 68.868 -0.006 0.000 1.084 423 T HN 0.108 nan 8.240 nan 0.000 0.522 424 Q N 0.414 120.203 119.800 -0.017 0.000 2.481 424 Q HA -0.135 4.187 4.340 -0.030 0.000 0.258 424 Q C -0.597 175.379 176.000 -0.040 0.000 0.961 424 Q CA 0.839 56.628 55.803 -0.023 0.000 1.121 424 Q CB -1.893 26.845 28.738 -0.000 0.000 1.503 424 Q HN 0.686 nan 8.270 nan 0.000 0.544 425 K N 0.958 121.334 120.400 -0.040 0.000 2.298 425 K HA 0.312 4.614 4.320 -0.030 0.000 0.280 425 K C 0.276 176.861 176.600 -0.025 0.000 1.032 425 K CA -0.347 55.924 56.287 -0.025 0.000 0.958 425 K CB 0.619 33.114 32.500 -0.008 0.000 0.978 425 K HN -0.065 nan 8.250 nan 0.000 0.472 426 R N 2.498 122.985 120.500 -0.023 0.000 2.297 426 R HA 0.333 4.655 4.340 -0.030 0.000 0.308 426 R C -0.411 175.893 176.300 0.006 0.000 1.029 426 R CA -0.298 55.791 56.100 -0.017 0.000 0.929 426 R CB 0.559 30.839 30.300 -0.034 0.000 1.046 426 R HN 0.446 nan 8.270 nan 0.000 0.461 427 I N 3.695 124.287 120.570 0.037 0.000 2.448 427 I HA 0.213 4.365 4.170 -0.030 0.000 0.281 427 I C -0.230 175.878 176.117 -0.016 0.000 1.027 427 I CA -1.077 60.231 61.300 0.014 0.000 1.111 427 I CB 1.325 39.315 38.000 -0.018 0.000 1.236 427 I HN 0.213 nan 8.210 nan 0.000 0.452 428 V N 6.997 126.860 119.914 -0.086 0.000 2.584 428 V HA -0.045 4.056 4.120 -0.030 0.000 0.303 428 V C 1.119 177.074 176.094 -0.231 0.000 1.035 428 V CA 0.114 62.261 62.300 -0.254 0.000 1.172 428 V CB -0.362 31.122 31.823 -0.565 0.000 0.896 428 V HN 0.648 nan 8.190 nan 0.000 0.486 429 K N 3.498 123.804 120.400 -0.156 0.000 2.102 429 K HA 0.217 4.519 4.320 -0.030 0.000 0.244 429 K C 0.628 177.225 176.600 -0.004 0.000 1.021 429 K CA -0.787 55.472 56.287 -0.047 0.000 0.913 429 K CB 0.506 33.015 32.500 0.015 0.000 1.062 429 K HN 0.497 nan 8.250 nan 0.000 0.485 430 D N 0.656 121.142 120.400 0.144 0.000 2.104 430 D HA -0.144 4.478 4.640 -0.030 0.000 0.194 430 D C 1.776 178.236 176.300 0.267 0.000 0.994 430 D CA 1.364 55.541 54.000 0.294 0.000 0.830 430 D CB -0.309 40.651 40.800 0.266 0.000 0.959 430 D HN 0.370 nan 8.370 nan 0.000 0.452 431 S N -0.102 115.701 115.700 0.172 0.000 2.393 431 S HA -0.230 4.221 4.470 -0.030 0.000 0.234 431 S C 2.047 176.832 174.600 0.309 0.000 1.064 431 S CA 1.681 60.010 58.200 0.214 0.000 1.088 431 S CB -0.749 62.532 63.200 0.135 0.000 0.939 431 S HN 0.486 nan 8.310 nan 0.000 0.448 432 G N -0.784 108.090 108.800 0.123 0.000 2.402 432 G HA2 -0.167 3.775 3.960 -0.030 0.000 0.216 432 G HA3 -0.167 3.775 3.960 -0.030 0.000 0.216 432 G C 1.089 176.022 174.900 0.055 0.000 1.162 432 G CA 0.761 45.884 45.100 0.038 0.000 0.777 432 G HN 0.536 nan 8.290 nan 0.000 0.539 433 Y N -1.155 119.259 120.300 0.189 0.000 2.220 433 Y HA 0.031 4.562 4.550 -0.032 0.000 0.291 433 Y C 2.449 178.441 175.900 0.153 0.000 1.129 433 Y CA 0.381 58.561 58.100 0.134 0.000 1.161 433 Y CB -0.706 37.819 38.460 0.108 0.000 0.997 433 Y HN 0.364 nan 8.280 nan 0.000 0.522 434 W N -0.273 121.146 121.300 0.198 0.000 2.335 434 W HA -0.352 4.294 4.660 -0.023 0.000 0.311 434 W C 2.359 178.928 176.519 0.082 0.000 1.213 434 W CA 2.244 59.663 57.345 0.122 0.000 1.274 434 W CB -0.947 28.592 29.460 0.131 0.000 1.148 434 W HN 0.193 nan 8.180 nan 0.000 0.498 435 Y N 0.704 121.097 120.300 0.156 0.000 2.293 435 Y HA -0.159 4.375 4.550 -0.026 0.000 0.291 435 Y C 2.788 178.540 175.900 -0.247 0.000 1.137 435 Y CA 2.085 60.120 58.100 -0.108 0.000 1.202 435 Y CB -1.083 37.495 38.460 0.195 0.000 0.990 435 Y HN -0.020 nan 8.280 nan 0.000 0.537 436 S N 0.034 115.673 115.700 -0.102 0.000 2.387 436 S HA -0.261 4.190 4.470 -0.030 0.000 0.230 436 S C 1.791 176.211 174.600 -0.299 0.000 1.035 436 S CA 2.048 60.144 58.200 -0.173 0.000 1.014 436 S CB -0.574 62.631 63.200 0.008 0.000 0.836 436 S HN 0.743 nan 8.310 nan 0.000 0.466 437 N N -0.067 118.446 118.700 -0.311 0.000 2.106 437 N HA -0.080 4.642 4.740 -0.030 0.000 0.188 437 N C 1.736 176.919 175.510 -0.545 0.000 1.029 437 N CA 1.400 54.232 53.050 -0.363 0.000 0.848 437 N CB -0.216 38.077 38.487 -0.322 0.000 1.007 437 N HN 0.198 nan 8.380 nan 0.000 0.423 438 V N 1.193 120.613 119.914 -0.822 0.000 2.282 438 V HA -0.218 3.883 4.120 -0.030 0.000 0.249 438 V C 2.296 177.686 176.094 -1.173 0.000 1.057 438 V CA 1.607 63.281 62.300 -1.044 0.000 1.032 438 V CB -0.598 30.419 31.823 -1.342 0.000 0.645 438 V HN 0.265 nan 8.190 nan 0.000 0.447 439 V N 0.672 119.867 119.914 -1.197 0.000 2.307 439 V HA -0.226 3.876 4.120 -0.030 0.000 0.245 439 V C 2.804 178.614 176.094 -0.473 0.000 1.045 439 V CA 2.973 64.659 62.300 -1.023 0.000 1.024 439 V CB -0.663 30.745 31.823 -0.692 0.000 0.651 439 V HN 0.594 nan 8.190 nan 0.000 0.449 440 K N 0.079 120.261 120.400 -0.364 0.000 2.074 440 K HA -0.255 4.046 4.320 -0.030 0.000 0.209 440 K C 1.734 178.231 176.600 -0.172 0.000 1.048 440 K CA 2.420 58.584 56.287 -0.205 0.000 0.926 440 K CB -1.552 30.842 32.500 -0.177 0.000 0.713 440 K HN 0.828 nan 8.250 nan 0.000 0.444 441 N N -0.201 118.351 118.700 -0.246 0.000 2.398 441 N HA -0.028 4.694 4.740 -0.030 0.000 0.188 441 N C 0.183 175.631 175.510 -0.105 0.000 1.122 441 N CA 0.230 53.174 53.050 -0.176 0.000 0.866 441 N CB 0.202 38.553 38.487 -0.225 0.000 0.970 441 N HN 0.523 nan 8.380 nan 0.000 0.462 442 N N 0.408 119.044 118.700 -0.106 0.000 2.716 442 N HA -0.183 4.539 4.740 -0.030 0.000 0.250 442 N C -0.334 175.317 175.510 0.234 0.000 1.033 442 N CA 1.109 54.265 53.050 0.177 0.000 0.727 442 N CB -1.139 37.522 38.487 0.288 0.000 0.950 442 N HN 0.531 nan 8.380 nan 0.000 0.541 443 G N -2.351 106.390 108.800 -0.097 0.000 2.352 443 G HA2 0.284 4.226 3.960 -0.030 0.000 0.283 443 G HA3 0.284 4.226 3.960 -0.030 0.000 0.283 443 G C -0.966 173.829 174.900 -0.175 0.000 1.308 443 G CA -0.415 44.739 45.100 0.090 0.000 0.892 443 G HN 0.272 nan 8.290 nan 0.000 0.504 444 L N 0.000 121.173 121.223 -0.084 0.000 2.949 444 L HA 0.000 4.322 4.340 -0.030 0.000 0.249 444 L CA 0.000 54.753 54.840 -0.146 0.000 0.813 444 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502