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 1oin_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 FDPDAPAKVS FVERDLPKTA MGWEIVPEGI YWILKKVKEE YNPPEVYITE DATA SEQUENCE NGAAFDDVVS EDGRVHDQNR IDYLKAHIGQ AWKAIQEGVP LKGYFVWSLL DATA SEQUENCE DNFEWAEGYS KRFGIVYVDY STQKRIVKDS GYWYSNVVKN NGLE 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 0.000 175.390 175.510 -0.200 0.000 1.280 2 N CA 0.000 52.966 53.050 -0.140 0.000 0.885 2 N CB 0.000 38.436 38.487 -0.085 0.000 1.341 3 V N 2.456 122.267 119.914 -0.171 0.000 2.485 3 V HA 0.456 4.560 4.120 -0.027 0.000 0.287 3 V C -0.848 175.042 176.094 -0.340 0.000 1.022 3 V CA 0.340 62.528 62.300 -0.188 0.000 1.067 3 V CB 0.419 32.183 31.823 -0.099 0.000 0.967 3 V HN 0.226 nan 8.190 nan 0.000 0.479 4 K N 4.707 124.826 120.400 -0.468 0.000 2.527 4 K HA 0.368 4.672 4.320 -0.027 0.000 0.240 4 K C -0.357 176.034 176.600 -0.348 0.000 0.989 4 K CA -0.542 55.149 56.287 -0.994 0.000 0.985 4 K CB 1.382 32.935 32.500 -1.578 0.000 1.221 4 K HN 0.792 nan 8.250 nan 0.000 0.458 5 K N 1.845 122.307 120.400 0.103 0.000 2.143 5 K HA 0.623 4.927 4.320 -0.027 0.000 0.272 5 K C -0.528 176.335 176.600 0.440 0.000 1.001 5 K CA -0.513 55.950 56.287 0.292 0.000 0.915 5 K CB 0.465 33.085 32.500 0.200 0.000 1.047 5 K HN 0.454 nan 8.250 nan 0.000 0.458 6 F N 2.845 122.922 119.950 0.212 0.000 2.440 6 F HA 0.474 4.981 4.527 -0.034 0.000 0.328 6 F C -1.518 174.329 175.800 0.078 0.000 1.070 6 F CA -2.227 55.807 58.000 0.057 0.000 1.011 6 F CB 1.002 39.841 39.000 -0.269 0.000 1.226 6 F HN 0.466 nan 8.300 nan 0.000 0.491 7 P HA 0.161 nan 4.420 nan 0.000 0.271 7 P C 0.596 178.040 177.300 0.239 0.000 1.238 7 P CA 0.440 63.657 63.100 0.194 0.000 0.794 7 P CB 0.354 32.155 31.700 0.168 0.000 0.959 8 E N 0.844 121.143 120.200 0.166 0.000 2.077 8 E HA -0.125 4.209 4.350 -0.027 0.000 0.193 8 E C 2.254 178.948 176.600 0.157 0.000 0.989 8 E CA 1.824 58.314 56.400 0.150 0.000 0.800 8 E CB -1.866 nan 29.700 nan 0.000 0.746 8 E HN 0.670 nan 8.360 nan 0.000 0.452 9 G N -0.647 108.233 108.800 0.134 0.000 2.470 9 G HA2 -0.011 3.933 3.960 -0.027 0.000 0.220 9 G HA3 -0.011 3.933 3.960 -0.027 0.000 0.220 9 G C 0.616 175.575 174.900 0.097 0.000 1.121 9 G CA 0.201 45.361 45.100 0.100 0.000 0.766 9 G HN 0.433 nan 8.290 nan 0.000 0.553 10 F N 0.723 120.669 119.950 -0.007 0.000 2.548 10 F HA 0.099 4.613 4.527 -0.023 0.000 0.403 10 F C 0.448 176.070 175.800 -0.297 0.000 1.004 10 F CA -0.681 57.220 58.000 -0.166 0.000 1.177 10 F CB 0.451 39.332 39.000 -0.198 0.000 0.974 10 F HN -0.118 nan 8.300 nan 0.000 0.541 11 L N 7.676 128.477 121.223 -0.703 0.000 2.315 11 L HA 0.137 4.461 4.340 -0.027 0.000 0.283 11 L C -1.186 175.284 176.870 -0.666 0.000 1.089 11 L CA -0.128 54.416 54.840 -0.494 0.000 0.833 11 L CB -0.040 41.807 42.059 -0.354 0.000 1.170 11 L HN 0.493 nan 8.230 nan 0.000 0.442 12 W N 4.647 125.885 121.300 -0.103 0.000 2.316 12 W HA 0.632 5.281 4.660 -0.018 0.000 0.308 12 W C 0.627 177.062 176.519 -0.140 0.000 1.106 12 W CA -0.433 56.884 57.345 -0.046 0.000 1.262 12 W CB 1.604 30.998 29.460 -0.109 0.000 1.233 12 W HN 0.682 nan 8.180 nan 0.000 0.447 13 G N 1.319 110.095 108.800 -0.041 0.000 2.714 13 G HA2 0.752 4.696 3.960 -0.027 0.000 0.292 13 G HA3 0.752 4.696 3.960 -0.027 0.000 0.292 13 G C -1.186 173.876 174.900 0.270 0.000 1.308 13 G CA -0.913 44.044 45.100 -0.239 0.000 0.964 13 G HN 0.505 nan 8.290 nan 0.000 0.484 14 V N -2.968 117.186 119.914 0.400 0.000 3.001 14 V HA 0.968 5.072 4.120 -0.027 0.000 0.314 14 V C -0.073 176.298 176.094 0.462 0.000 1.099 14 V CA -0.964 61.564 62.300 0.379 0.000 0.989 14 V CB 1.309 33.285 31.823 0.255 0.000 1.040 14 V HN 1.637 nan 8.190 nan 0.000 0.434 15 A N 2.009 124.967 122.820 0.230 0.000 2.414 15 A HA 1.024 5.328 4.320 -0.027 0.000 0.306 15 A C -0.092 177.357 177.584 -0.226 0.000 1.054 15 A CA 0.001 52.107 52.037 0.115 0.000 0.724 15 A CB 1.927 21.084 19.000 0.261 0.000 1.267 15 A HN 1.739 nan 8.150 nan 0.000 0.418 16 T N -1.668 112.804 114.554 -0.137 0.000 2.716 16 T HA 0.911 5.245 4.350 -0.027 0.000 0.286 16 T C -0.324 174.382 174.700 0.010 0.000 1.052 16 T CA -0.223 61.713 62.100 -0.273 0.000 1.024 16 T CB 1.566 70.366 68.868 -0.112 0.000 1.349 16 T HN 2.136 nan 8.240 nan 0.000 0.525 17 A N 0.393 123.190 122.820 -0.039 0.000 2.475 17 A HA 0.712 5.016 4.320 -0.027 0.000 0.301 17 A C 1.171 178.713 177.584 -0.071 0.000 1.059 17 A CA -0.132 51.764 52.037 -0.234 0.000 0.710 17 A CB 1.375 19.852 19.000 -0.872 0.000 1.288 17 A HN 1.394 nan 8.150 nan 0.000 0.408 18 S N 1.109 116.846 115.700 0.062 0.000 2.368 18 S HA -0.311 4.143 4.470 -0.027 0.000 0.226 18 S C 1.657 176.352 174.600 0.158 0.000 1.044 18 S CA 2.286 60.611 58.200 0.209 0.000 1.062 18 S CB -0.836 62.573 63.200 0.350 0.000 0.931 18 S HN 1.071 nan 8.310 nan 0.000 0.440 19 Y N 2.569 122.894 120.300 0.041 0.000 2.439 19 Y HA 0.087 4.621 4.550 -0.027 0.000 0.292 19 Y C 2.552 178.341 175.900 -0.185 0.000 1.130 19 Y CA 1.169 59.261 58.100 -0.012 0.000 1.254 19 Y CB -0.369 38.143 38.460 0.087 0.000 1.000 19 Y HN 0.372 nan 8.280 nan 0.000 0.554 20 Q N -0.298 119.357 119.800 -0.243 0.000 2.297 20 Q HA -0.037 4.287 4.340 -0.027 0.000 0.204 20 Q C 1.870 177.789 176.000 -0.135 0.000 0.962 20 Q CA 1.748 57.369 55.803 -0.304 0.000 0.879 20 Q CB 0.124 28.655 28.738 -0.345 0.000 0.947 20 Q HN 0.751 nan 8.270 nan 0.000 0.462 21 I N -4.034 116.481 120.570 -0.092 0.000 4.338 21 I HA 0.135 4.289 4.170 -0.027 0.000 0.315 21 I C 1.507 177.662 176.117 0.062 0.000 1.262 21 I CA 0.022 61.320 61.300 -0.003 0.000 1.298 21 I CB 0.150 38.124 38.000 -0.043 0.000 1.257 21 I HN -0.128 nan 8.210 nan 0.000 0.444 22 E N 2.562 122.793 120.200 0.053 0.000 2.072 22 E HA 0.114 4.448 4.350 -0.027 0.000 0.191 22 E C 1.492 178.144 176.600 0.088 0.000 0.985 22 E CA 0.874 57.376 56.400 0.170 0.000 0.801 22 E CB -0.310 29.506 29.700 0.193 0.000 0.750 22 E HN 0.651 nan 8.360 nan 0.000 0.452 23 G N 0.953 109.710 108.800 -0.071 0.000 2.682 23 G HA2 -0.367 3.577 3.960 -0.027 0.000 0.256 23 G HA3 -0.367 3.577 3.960 -0.027 0.000 0.256 23 G C 0.167 174.981 174.900 -0.144 0.000 1.333 23 G CA 0.148 45.182 45.100 -0.109 0.000 0.904 23 G HN 0.383 nan 8.290 nan 0.000 0.569 24 S N -0.454 115.164 115.700 -0.136 0.000 3.477 24 S HA -0.174 4.280 4.470 -0.027 0.000 0.371 24 S C -0.440 173.968 174.600 -0.320 0.000 0.965 24 S CA 1.403 59.458 58.200 -0.243 0.000 1.239 24 S CB -0.984 62.004 63.200 -0.354 0.000 0.918 24 S HN 1.024 nan 8.310 nan 0.000 0.498 25 P HA -0.042 nan 4.420 nan 0.000 0.220 25 P C 1.002 178.195 177.300 -0.177 0.000 1.148 25 P CA 0.888 63.934 63.100 -0.091 0.000 0.803 25 P CB 0.040 31.802 31.700 0.103 0.000 0.782 26 L N -1.485 119.613 121.223 -0.207 0.000 2.607 26 L HA 0.286 4.610 4.340 -0.027 0.000 0.228 26 L C 1.285 178.055 176.870 -0.168 0.000 1.123 26 L CA -0.525 54.195 54.840 -0.200 0.000 0.890 26 L CB -0.357 41.575 42.059 -0.213 0.000 1.103 26 L HN -0.148 nan 8.230 nan 0.000 0.468 27 A N -0.018 122.659 122.820 -0.238 0.000 2.466 27 A HA 0.072 4.376 4.320 -0.027 0.000 0.238 27 A C 0.626 178.141 177.584 -0.116 0.000 1.074 27 A CA 0.035 51.956 52.037 -0.194 0.000 0.774 27 A CB 0.019 18.830 19.000 -0.314 0.000 1.015 27 A HN 0.517 nan 8.150 nan 0.000 0.498 28 D N 0.067 120.456 120.400 -0.018 0.000 2.772 28 D HA -0.194 4.430 4.640 -0.027 0.000 0.233 28 D C 0.919 177.237 176.300 0.031 0.000 1.143 28 D CA 2.291 56.315 54.000 0.039 0.000 0.700 28 D CB -1.465 39.407 40.800 0.119 0.000 1.076 28 D HN 1.990 nan 8.370 nan 0.000 0.430 29 G N -1.388 107.414 108.800 0.003 0.000 2.141 29 G HA2 -0.095 3.849 3.960 -0.027 0.000 0.242 29 G HA3 -0.095 3.849 3.960 -0.027 0.000 0.242 29 G C 0.422 175.327 174.900 0.008 0.000 0.982 29 G CA 0.628 45.734 45.100 0.010 0.000 0.662 29 G HN 1.141 nan 8.290 nan 0.000 0.527 30 A N 0.258 123.070 122.820 -0.014 0.000 2.401 30 A HA 0.753 5.057 4.320 -0.027 0.000 0.259 30 A C 1.171 178.737 177.584 -0.029 0.000 1.103 30 A CA 0.794 52.830 52.037 -0.002 0.000 0.789 30 A CB 0.573 19.558 19.000 -0.026 0.000 1.035 30 A HN 1.729 nan 8.150 nan 0.000 0.491 31 G N 1.117 109.912 108.800 -0.008 0.000 2.606 31 G HA2 0.454 4.398 3.960 -0.027 0.000 0.252 31 G HA3 0.454 4.398 3.960 -0.027 0.000 0.252 31 G C 0.233 175.105 174.900 -0.047 0.000 1.206 31 G CA -0.727 44.355 45.100 -0.030 0.000 0.861 31 G HN 0.754 nan 8.290 nan 0.000 0.561 32 M N 0.698 120.259 119.600 -0.065 0.000 2.245 32 M HA 0.199 4.663 4.480 -0.027 0.000 0.330 32 M C 1.023 177.358 176.300 0.058 0.000 1.098 32 M CA -0.004 55.246 55.300 -0.085 0.000 1.172 32 M CB 1.017 33.538 32.600 -0.133 0.000 1.467 32 M HN 0.665 nan 8.290 nan 0.000 0.454 33 S N 2.303 118.071 115.700 0.114 0.000 2.745 33 S HA 0.439 4.893 4.470 -0.027 0.000 0.292 33 S C 0.945 175.687 174.600 0.237 0.000 1.133 33 S CA -0.983 57.325 58.200 0.180 0.000 0.998 33 S CB 0.709 64.033 63.200 0.208 0.000 1.087 33 S HN 0.796 nan 8.310 nan 0.000 0.551 34 I N -2.892 117.815 120.570 0.229 0.000 2.614 34 I HA 0.084 4.238 4.170 -0.027 0.000 0.258 34 I C 1.617 177.772 176.117 0.062 0.000 1.189 34 I CA 0.768 62.178 61.300 0.184 0.000 1.462 34 I CB -0.344 37.691 38.000 0.057 0.000 1.092 34 I HN 0.636 nan 8.210 nan 0.000 0.442 35 W N 1.122 122.438 121.300 0.028 0.000 2.436 35 W HA -0.080 4.564 4.660 -0.026 0.000 0.284 35 W C 2.675 179.178 176.519 -0.026 0.000 1.225 35 W CA 1.562 58.852 57.345 -0.091 0.000 1.271 35 W CB -0.296 28.886 29.460 -0.463 0.000 1.114 35 W HN 0.297 nan 8.180 nan 0.000 0.559 36 H N -0.138 119.012 119.070 0.133 0.000 2.293 36 H HA -0.188 4.352 4.556 -0.027 0.000 0.300 36 H C 2.416 177.894 175.328 0.250 0.000 1.082 36 H CA 3.048 59.274 56.048 0.296 0.000 1.308 36 H CB -0.361 29.511 29.762 0.183 0.000 1.375 36 H HN -0.007 nan 8.280 nan 0.000 0.495 37 T N -2.090 112.545 114.554 0.135 0.000 2.821 37 T HA -0.197 4.137 4.350 -0.027 0.000 0.267 37 T C 2.003 176.748 174.700 0.076 0.000 1.046 37 T CA 1.232 63.322 62.100 -0.016 0.000 1.139 37 T CB -0.863 67.884 68.868 -0.202 0.000 0.871 37 T HN 0.328 nan 8.240 nan 0.000 0.454 38 F N 3.209 123.124 119.950 -0.059 0.000 2.113 38 F HA -0.055 4.456 4.527 -0.027 0.000 0.297 38 F C 2.700 178.488 175.800 -0.020 0.000 1.103 38 F CA 1.631 59.554 58.000 -0.128 0.000 1.248 38 F CB -0.437 38.313 39.000 -0.416 0.000 0.999 38 F HN 0.322 nan 8.300 nan 0.000 0.475 39 S N -1.472 114.345 115.700 0.195 0.000 2.423 39 S HA -0.197 4.257 4.470 -0.027 0.000 0.231 39 S C 1.740 176.289 174.600 -0.085 0.000 1.014 39 S CA 1.173 59.465 58.200 0.153 0.000 0.965 39 S CB -0.969 62.473 63.200 0.403 0.000 0.785 39 S HN 0.541 nan 8.310 nan 0.000 0.495 40 H N 1.224 120.232 119.070 -0.103 0.000 2.533 40 H HA 0.227 4.767 4.556 -0.027 0.000 0.271 40 H C -0.170 175.079 175.328 -0.132 0.000 1.000 40 H CA 0.527 56.485 56.048 -0.149 0.000 1.149 40 H CB 0.022 29.623 29.762 -0.268 0.000 1.375 40 H HN 0.370 nan 8.280 nan 0.000 0.582 41 T N 3.328 117.836 114.554 -0.077 0.000 2.771 41 T HA 0.219 4.553 4.350 -0.027 0.000 0.291 41 T C -2.291 172.325 174.700 -0.140 0.000 0.954 41 T CA -1.368 60.663 62.100 -0.115 0.000 1.045 41 T CB 1.792 70.551 68.868 -0.181 0.000 0.917 41 T HN 0.088 nan 8.240 nan 0.000 0.484 42 P HA 0.326 nan 4.420 nan 0.000 0.268 42 P C 1.024 178.268 177.300 -0.094 0.000 1.205 42 P CA 0.521 63.576 63.100 -0.075 0.000 0.771 42 P CB 0.531 32.205 31.700 -0.043 0.000 0.858 43 G N 2.529 111.281 108.800 -0.080 0.000 2.213 43 G HA2 -0.255 3.689 3.960 -0.027 0.000 0.236 43 G HA3 -0.255 3.689 3.960 -0.027 0.000 0.236 43 G C 1.196 176.037 174.900 -0.098 0.000 0.991 43 G CA 0.011 45.070 45.100 -0.068 0.000 0.629 43 G HN 0.473 nan 8.290 nan 0.000 0.517 44 N N -0.372 118.209 118.700 -0.199 0.000 2.336 44 N HA 0.234 4.958 4.740 -0.027 0.000 0.177 44 N C 0.825 176.279 175.510 -0.094 0.000 1.018 44 N CA 1.407 54.259 53.050 -0.331 0.000 0.878 44 N CB 0.625 38.499 38.487 -1.022 0.000 0.997 44 N HN 0.984 nan 8.380 nan 0.000 0.433 45 V N 0.193 120.096 119.914 -0.017 0.000 2.735 45 V HA 0.368 4.472 4.120 -0.027 0.000 0.310 45 V C -0.490 175.649 176.094 0.074 0.000 1.061 45 V CA -1.043 61.327 62.300 0.117 0.000 0.913 45 V CB 1.859 33.853 31.823 0.285 0.000 1.005 45 V HN -0.052 nan 8.190 nan 0.000 0.428 46 K N 4.513 124.954 120.400 0.068 0.000 2.550 46 K HA 0.037 4.341 4.320 -0.027 0.000 0.280 46 K C 0.661 177.289 176.600 0.046 0.000 0.987 46 K CA 1.161 57.474 56.287 0.042 0.000 1.048 46 K CB -0.076 32.438 32.500 0.023 0.000 0.879 46 K HN 0.934 nan 8.250 nan 0.000 0.491 47 N N 1.592 120.316 118.700 0.039 0.000 2.661 47 N HA -0.241 4.483 4.740 -0.027 0.000 0.249 47 N C 0.597 176.134 175.510 0.045 0.000 1.142 47 N CA 1.297 54.372 53.050 0.042 0.000 0.727 47 N CB -1.670 36.848 38.487 0.052 0.000 1.099 47 N HN 1.024 nan 8.380 nan 0.000 0.558 48 G N -0.738 108.085 108.800 0.038 0.000 2.179 48 G HA2 -0.320 3.624 3.960 -0.027 0.000 0.257 48 G HA3 -0.320 3.624 3.960 -0.027 0.000 0.257 48 G C -0.235 174.693 174.900 0.046 0.000 1.010 48 G CA 0.502 45.614 45.100 0.020 0.000 0.736 48 G HN 0.537 nan 8.290 nan 0.000 0.513 49 D N 0.589 121.065 120.400 0.126 0.000 2.382 49 D HA 0.534 5.158 4.640 -0.027 0.000 0.240 49 D C 1.154 177.588 176.300 0.224 0.000 1.146 49 D CA 1.313 55.450 54.000 0.228 0.000 0.897 49 D CB 1.196 42.163 40.800 0.278 0.000 1.197 49 D HN 0.610 nan 8.370 nan 0.000 0.432 50 T N -3.138 111.472 114.554 0.093 0.000 2.838 50 T HA 0.584 4.918 4.350 -0.027 0.000 0.292 50 T C 0.794 175.182 174.700 -0.519 0.000 1.113 50 T CA -0.849 61.138 62.100 -0.188 0.000 1.008 50 T CB 1.434 70.102 68.868 -0.333 0.000 1.259 50 T HN 0.176 nan 8.240 nan 0.000 0.520 51 G N -0.273 108.080 108.800 -0.745 0.000 3.314 51 G HA2 0.183 4.127 3.960 -0.027 0.000 0.238 51 G HA3 0.183 4.127 3.960 -0.027 0.000 0.238 51 G C 0.507 175.144 174.900 -0.438 0.000 1.184 51 G CA -0.155 44.334 45.100 -1.018 0.000 0.806 51 G HN 0.735 nan 8.290 nan 0.000 0.536 52 D N 0.162 120.472 120.400 -0.150 0.000 2.133 52 D HA -0.118 4.506 4.640 -0.027 0.000 0.195 52 D C 2.346 178.606 176.300 -0.067 0.000 0.997 52 D CA 1.092 55.086 54.000 -0.011 0.000 0.840 52 D CB 0.324 41.155 40.800 0.051 0.000 0.947 52 D HN 0.283 nan 8.370 nan 0.000 0.452 53 V N -1.096 118.753 119.914 -0.108 0.000 3.029 53 V HA 0.373 4.477 4.120 -0.027 0.000 0.230 53 V C 1.297 177.332 176.094 -0.099 0.000 1.254 53 V CA 0.630 62.875 62.300 -0.092 0.000 1.276 53 V CB -0.076 31.686 31.823 -0.102 0.000 1.080 53 V HN 0.307 nan 8.190 nan 0.000 0.495 54 A N 0.061 122.793 122.820 -0.148 0.000 5.308 54 A HA -0.388 3.916 4.320 -0.027 0.000 0.321 54 A C 1.434 179.037 177.584 0.031 0.000 1.849 54 A CA 1.973 53.984 52.037 -0.043 0.000 0.713 54 A CB -2.015 16.962 19.000 -0.040 0.000 1.360 54 A HN 0.640 nan 8.150 nan 0.000 0.384 55 C N -0.020 119.357 119.300 0.128 0.000 2.906 55 C HA 0.468 4.912 4.460 -0.027 0.000 0.274 55 C C 0.969 176.044 174.990 0.142 0.000 1.257 55 C CA 0.964 60.089 59.018 0.178 0.000 1.695 55 C CB -1.075 26.772 27.740 0.178 0.000 1.958 55 C HN 1.103 nan 8.230 nan 0.000 0.619 56 D N 0.401 120.872 120.400 0.119 0.000 2.737 56 D HA -0.288 4.336 4.640 -0.027 0.000 0.233 56 D C 0.662 177.087 176.300 0.208 0.000 1.155 56 D CA 1.064 55.143 54.000 0.133 0.000 0.667 56 D CB -1.488 39.359 40.800 0.079 0.000 1.060 56 D HN 0.774 nan 8.370 nan 0.000 0.427 57 H N -1.536 117.634 119.070 0.166 0.000 2.524 57 H HA -0.089 4.451 4.556 -0.027 0.000 0.282 57 H C 1.679 177.243 175.328 0.394 0.000 1.016 57 H CA 1.459 57.653 56.048 0.243 0.000 1.270 57 H CB -0.086 29.816 29.762 0.233 0.000 1.394 57 H HN 0.449 nan 8.280 nan 0.000 0.568 58 Y N 0.587 121.065 120.300 0.296 0.000 2.315 58 Y HA -0.203 4.331 4.550 -0.027 0.000 0.288 58 Y C 1.520 177.571 175.900 0.253 0.000 1.154 58 Y CA 1.734 59.896 58.100 0.103 0.000 1.229 58 Y CB -0.034 38.323 38.460 -0.172 0.000 0.980 58 Y HN 0.369 nan 8.280 nan 0.000 0.540 59 N N -0.679 118.166 118.700 0.242 0.000 2.454 59 N HA 0.063 4.787 4.740 -0.027 0.000 0.177 59 N C 0.890 176.410 175.510 0.016 0.000 1.049 59 N CA 0.483 53.621 53.050 0.145 0.000 0.887 59 N CB 0.060 38.600 38.487 0.089 0.000 1.095 59 N HN 0.328 nan 8.380 nan 0.000 0.446 60 R N 1.217 121.706 120.500 -0.019 0.000 2.515 60 R HA 0.127 4.451 4.340 -0.027 0.000 0.294 60 R C 1.522 177.628 176.300 -0.322 0.000 1.021 60 R CA -0.285 55.707 56.100 -0.181 0.000 1.081 60 R CB -0.119 30.137 30.300 -0.074 0.000 1.263 60 R HN 0.374 nan 8.270 nan 0.000 0.557 61 W N 1.196 122.226 121.300 -0.450 0.000 2.338 61 W HA -0.162 4.482 4.660 -0.027 0.000 0.304 61 W C 1.073 177.355 176.519 -0.395 0.000 1.212 61 W CA 0.691 57.586 57.345 -0.750 0.000 1.264 61 W CB -0.699 28.372 29.460 -0.649 0.000 1.142 61 W HN 0.004 nan 8.180 nan 0.000 0.512 62 K N 1.101 120.930 120.400 -0.951 0.000 2.026 62 K HA -0.217 4.087 4.320 -0.027 0.000 0.208 62 K C 2.696 179.068 176.600 -0.380 0.000 1.048 62 K CA 2.881 58.735 56.287 -0.721 0.000 0.929 62 K CB -0.415 31.479 32.500 -1.010 0.000 0.713 62 K HN 0.268 nan 8.250 nan 0.000 0.439 63 E N 1.759 121.745 120.200 -0.356 0.000 2.070 63 E HA -0.254 4.080 4.350 -0.027 0.000 0.197 63 E C 1.635 178.137 176.600 -0.163 0.000 1.004 63 E CA 2.037 58.306 56.400 -0.218 0.000 0.805 63 E CB -0.828 28.764 29.700 -0.180 0.000 0.744 63 E HN 0.386 nan 8.360 nan 0.000 0.451 64 D N 0.046 120.354 120.400 -0.152 0.000 2.123 64 D HA -0.076 4.548 4.640 -0.027 0.000 0.196 64 D C 2.073 178.288 176.300 -0.142 0.000 0.992 64 D CA 1.172 55.117 54.000 -0.091 0.000 0.833 64 D CB -0.247 40.575 40.800 0.036 0.000 0.954 64 D HN 0.547 nan 8.370 nan 0.000 0.455 65 I N 1.085 121.561 120.570 -0.157 0.000 2.163 65 I HA -0.230 3.924 4.170 -0.027 0.000 0.240 65 I C 2.251 178.290 176.117 -0.130 0.000 1.081 65 I CA 1.048 62.243 61.300 -0.174 0.000 1.353 65 I CB -0.254 37.679 38.000 -0.110 0.000 1.054 65 I HN -0.039 nan 8.210 nan 0.000 0.407 66 E N 0.916 121.043 120.200 -0.122 0.000 2.147 66 E HA -0.257 4.077 4.350 -0.027 0.000 0.199 66 E C 2.210 178.763 176.600 -0.078 0.000 1.005 66 E CA 1.447 57.789 56.400 -0.095 0.000 0.810 66 E CB -0.196 29.440 29.700 -0.107 0.000 0.736 66 E HN 0.528 nan 8.360 nan 0.000 0.460 67 I N 0.711 121.228 120.570 -0.087 0.000 2.226 67 I HA -0.270 3.884 4.170 -0.027 0.000 0.245 67 I C 2.301 178.383 176.117 -0.058 0.000 1.100 67 I CA 0.973 62.232 61.300 -0.068 0.000 1.374 67 I CB -0.242 37.715 38.000 -0.072 0.000 1.057 67 I HN 0.115 nan 8.210 nan 0.000 0.413 68 I N 1.012 121.534 120.570 -0.081 0.000 2.142 68 I HA -0.326 3.828 4.170 -0.027 0.000 0.240 68 I C 2.692 178.796 176.117 -0.023 0.000 1.078 68 I CA 1.988 63.255 61.300 -0.056 0.000 1.343 68 I CB -0.530 37.399 38.000 -0.119 0.000 1.046 68 I HN 0.338 nan 8.210 nan 0.000 0.405 69 E N 2.111 122.291 120.200 -0.034 0.000 2.031 69 E HA -0.272 4.062 4.350 -0.027 0.000 0.193 69 E C 2.373 178.966 176.600 -0.012 0.000 0.994 69 E CA 2.120 58.509 56.400 -0.017 0.000 0.800 69 E CB -0.384 29.301 29.700 -0.024 0.000 0.752 69 E HN 0.327 nan 8.360 nan 0.000 0.447 70 K N 0.956 121.346 120.400 -0.017 0.000 2.107 70 K HA -0.166 4.138 4.320 -0.027 0.000 0.211 70 K C 2.135 178.739 176.600 0.008 0.000 1.049 70 K CA 2.033 58.318 56.287 -0.004 0.000 0.927 70 K CB -1.322 31.175 32.500 -0.004 0.000 0.714 70 K HN 0.237 nan 8.250 nan 0.000 0.452 71 L N -0.895 120.329 121.223 0.002 0.000 2.478 71 L HA 0.225 4.549 4.340 -0.027 0.000 0.223 71 L C 1.884 178.746 176.870 -0.013 0.000 1.140 71 L CA 1.187 56.030 54.840 0.006 0.000 0.842 71 L CB 0.089 42.156 42.059 0.015 0.000 0.953 71 L HN 0.696 nan 8.230 nan 0.000 0.452 72 G N -0.535 108.260 108.800 -0.009 0.000 2.153 72 G HA2 -0.253 3.691 3.960 -0.027 0.000 0.252 72 G HA3 -0.253 3.691 3.960 -0.027 0.000 0.252 72 G C 0.330 175.225 174.900 -0.008 0.000 0.994 72 G CA 0.197 45.287 45.100 -0.016 0.000 0.698 72 G HN 0.115 nan 8.290 nan 0.000 0.521 73 V N -0.110 119.821 119.914 0.028 0.000 2.637 73 V HA 0.529 4.633 4.120 -0.027 0.000 0.296 73 V C 1.621 177.777 176.094 0.103 0.000 1.046 73 V CA 1.528 63.880 62.300 0.086 0.000 1.066 73 V CB 1.096 33.025 31.823 0.178 0.000 0.968 73 V HN 0.713 nan 8.190 nan 0.000 0.483 74 K N 2.675 123.151 120.400 0.127 0.000 2.361 74 K HA 0.707 5.011 4.320 -0.027 0.000 0.194 74 K C 0.607 177.283 176.600 0.127 0.000 1.032 74 K CA 0.838 57.194 56.287 0.115 0.000 1.048 74 K CB 0.435 33.007 32.500 0.120 0.000 0.842 74 K HN 1.071 nan 8.250 nan 0.000 0.526 75 A N 0.012 122.906 122.820 0.123 0.000 2.422 75 A HA 0.642 4.946 4.320 -0.027 0.000 0.302 75 A C -1.788 176.017 177.584 0.368 0.000 1.041 75 A CA -0.602 51.550 52.037 0.192 0.000 0.708 75 A CB 0.968 19.924 19.000 -0.073 0.000 1.257 75 A HN 0.394 nan 8.150 nan 0.000 0.414 76 Y N 2.317 122.813 120.300 0.327 0.000 2.328 76 Y HA 0.495 5.029 4.550 -0.027 0.000 0.333 76 Y C 0.180 176.372 175.900 0.486 0.000 0.958 76 Y CA -1.038 57.281 58.100 0.366 0.000 1.167 76 Y CB 1.047 39.658 38.460 0.250 0.000 1.151 76 Y HN 0.704 nan 8.280 nan 0.000 0.470 77 R N 7.148 127.745 120.500 0.162 0.000 2.196 77 R HA 0.369 4.693 4.340 -0.027 0.000 0.340 77 R C -1.468 174.610 176.300 -0.370 0.000 1.043 77 R CA -0.226 55.773 56.100 -0.168 0.000 0.883 77 R CB 0.124 30.180 30.300 -0.406 0.000 1.078 77 R HN 0.599 nan 8.270 nan 0.000 0.462 78 F N 0.050 119.655 119.950 -0.574 0.000 2.640 78 F HA 0.638 5.149 4.527 -0.027 0.000 0.324 78 F C -0.639 175.045 175.800 -0.195 0.000 1.077 78 F CA -1.240 56.467 58.000 -0.489 0.000 0.965 78 F CB 1.187 39.786 39.000 -0.667 0.000 1.351 78 F HN 0.280 nan 8.300 nan 0.000 0.487 79 S N 1.031 116.710 115.700 -0.035 0.000 2.607 79 S HA 0.803 5.257 4.470 -0.027 0.000 0.303 79 S C -0.986 173.648 174.600 0.056 0.000 1.086 79 S CA -0.743 57.428 58.200 -0.048 0.000 0.995 79 S CB 1.482 64.732 63.200 0.082 0.000 1.084 79 S HN 0.722 nan 8.310 nan 0.000 0.507 80 I N 2.067 122.619 120.570 -0.030 0.000 2.359 80 I HA 0.309 4.463 4.170 -0.027 0.000 0.294 80 I C 0.363 176.621 176.117 0.235 0.000 0.987 80 I CA -0.516 60.697 61.300 -0.146 0.000 1.225 80 I CB 1.954 39.773 38.000 -0.303 0.000 1.366 80 I HN 0.753 nan 8.210 nan 0.000 0.466 81 S N 6.458 122.377 115.700 0.364 0.000 2.414 81 S HA -0.005 4.449 4.470 -0.027 0.000 0.290 81 S C 0.907 175.781 174.600 0.457 0.000 1.160 81 S CA -0.389 58.082 58.200 0.451 0.000 1.069 81 S CB 0.089 63.573 63.200 0.473 0.000 1.012 81 S HN 0.693 nan 8.310 nan 0.000 0.510 82 W N 7.529 128.934 121.300 0.175 0.000 2.290 82 W HA -0.092 4.552 4.660 -0.027 0.000 0.323 82 W C -1.336 175.132 176.519 -0.085 0.000 1.260 82 W CA 1.574 58.795 57.345 -0.207 0.000 1.266 82 W CB -1.657 27.560 29.460 -0.406 0.000 1.149 82 W HN 0.619 nan 8.180 nan 0.000 0.482 83 P HA -0.069 nan 4.420 nan 0.000 0.245 83 P C 1.349 178.750 177.300 0.168 0.000 1.212 83 P CA 1.161 64.335 63.100 0.123 0.000 0.774 83 P CB -0.285 31.444 31.700 0.048 0.000 0.999 84 R N -0.547 120.108 120.500 0.258 0.000 2.148 84 R HA 0.052 4.376 4.340 -0.027 0.000 0.223 84 R C 1.882 178.358 176.300 0.294 0.000 1.088 84 R CA 0.832 57.094 56.100 0.270 0.000 0.985 84 R CB -0.149 30.394 30.300 0.406 0.000 0.880 84 R HN 0.223 nan 8.270 nan 0.000 0.451 85 I N -0.173 120.595 120.570 0.330 0.000 2.810 85 I HA 0.044 4.198 4.170 -0.027 0.000 0.262 85 I C 0.684 176.942 176.117 0.235 0.000 1.131 85 I CA 0.817 62.306 61.300 0.316 0.000 1.453 85 I CB -0.005 38.231 38.000 0.393 0.000 1.161 85 I HN 0.007 nan 8.210 nan 0.000 0.444 86 L N 1.778 123.146 121.223 0.242 0.000 2.462 86 L HA 0.280 4.604 4.340 -0.027 0.000 0.255 86 L C -1.841 175.090 176.870 0.103 0.000 1.076 86 L CA -1.132 53.817 54.840 0.181 0.000 0.920 86 L CB 1.977 44.194 42.059 0.263 0.000 1.214 86 L HN -0.172 nan 8.230 nan 0.000 0.472 87 P HA -0.154 nan 4.420 nan 0.000 0.218 87 P C 0.603 177.876 177.300 -0.045 0.000 1.148 87 P CA 1.250 64.359 63.100 0.014 0.000 0.822 87 P CB 0.355 32.066 31.700 0.017 0.000 0.784 88 E N -2.162 118.002 120.200 -0.061 0.000 2.465 88 E HA 0.273 4.607 4.350 -0.027 0.000 0.195 88 E C 1.415 177.883 176.600 -0.220 0.000 1.028 88 E CA 0.401 56.724 56.400 -0.128 0.000 0.899 88 E CB -0.324 29.313 29.700 -0.105 0.000 1.032 88 E HN 0.105 nan 8.360 nan 0.000 0.468 89 G N 0.973 109.654 108.800 -0.198 0.000 2.498 89 G HA2 -0.349 3.595 3.960 -0.027 0.000 0.229 89 G HA3 -0.349 3.595 3.960 -0.027 0.000 0.229 89 G C 0.740 175.663 174.900 0.039 0.000 1.156 89 G CA 0.694 45.632 45.100 -0.271 0.000 0.680 89 G HN 0.469 nan 8.290 nan 0.000 0.512 90 T N -2.779 111.732 114.554 -0.071 0.000 2.907 90 T HA 0.831 5.165 4.350 -0.027 0.000 0.290 90 T C 1.308 176.014 174.700 0.009 0.000 1.066 90 T CA 0.876 62.987 62.100 0.018 0.000 1.012 90 T CB 1.949 70.795 68.868 -0.037 0.000 1.184 90 T HN 2.336 nan 8.240 nan 0.000 0.522 91 G N 0.653 109.474 108.800 0.035 0.000 2.728 91 G HA2 0.151 4.095 3.960 -0.027 0.000 0.269 91 G HA3 0.151 4.095 3.960 -0.027 0.000 0.269 91 G C 0.358 175.277 174.900 0.031 0.000 1.334 91 G CA 0.679 45.792 45.100 0.022 0.000 0.974 91 G HN 1.552 nan 8.290 nan 0.000 0.550 92 R N 0.243 120.757 120.500 0.024 0.000 2.370 92 R HA 0.612 4.936 4.340 -0.027 0.000 0.309 92 R C 0.445 176.775 176.300 0.051 0.000 1.059 92 R CA 0.568 56.686 56.100 0.031 0.000 0.981 92 R CB 0.124 30.437 30.300 0.022 0.000 0.972 92 R HN 1.538 nan 8.270 nan 0.000 0.437 93 V N 2.924 122.870 119.914 0.053 0.000 2.498 93 V HA 0.163 4.267 4.120 -0.027 0.000 0.279 93 V C 0.346 176.489 176.094 0.080 0.000 1.048 93 V CA -0.699 61.644 62.300 0.073 0.000 0.967 93 V CB 1.484 33.338 31.823 0.052 0.000 0.988 93 V HN 0.976 nan 8.190 nan 0.000 0.473 94 N N 3.371 122.137 118.700 0.110 0.000 2.500 94 N HA 0.152 4.876 4.740 -0.027 0.000 0.236 94 N C 0.807 176.398 175.510 0.136 0.000 1.022 94 N CA -0.271 52.847 53.050 0.113 0.000 0.935 94 N CB 1.304 39.864 38.487 0.122 0.000 1.147 94 N HN 0.619 nan 8.380 nan 0.000 0.512 95 Q N 2.075 121.941 119.800 0.109 0.000 2.112 95 Q HA -0.173 4.151 4.340 -0.027 0.000 0.206 95 Q C 1.338 177.425 176.000 0.145 0.000 0.987 95 Q CA 1.749 57.621 55.803 0.114 0.000 0.858 95 Q CB 0.036 28.824 28.738 0.083 0.000 0.905 95 Q HN 0.453 nan 8.270 nan 0.000 0.420 96 K N -1.176 119.306 120.400 0.136 0.000 2.147 96 K HA -0.038 4.266 4.320 -0.027 0.000 0.205 96 K C 2.068 178.795 176.600 0.211 0.000 1.049 96 K CA 0.959 57.335 56.287 0.148 0.000 0.936 96 K CB -1.150 31.424 32.500 0.123 0.000 0.722 96 K HN 0.643 nan 8.250 nan 0.000 0.446 97 G N 0.739 109.690 108.800 0.251 0.000 2.404 97 G HA2 -0.173 3.771 3.960 -0.027 0.000 0.215 97 G HA3 -0.173 3.771 3.960 -0.027 0.000 0.215 97 G C 1.506 176.709 174.900 0.505 0.000 1.174 97 G CA 0.742 46.067 45.100 0.375 0.000 0.780 97 G HN 0.389 nan 8.290 nan 0.000 0.537 98 L N 0.570 122.049 121.223 0.426 0.000 2.079 98 L HA -0.083 4.240 4.340 -0.027 0.000 0.210 98 L C 2.532 179.657 176.870 0.426 0.000 1.081 98 L CA 1.142 56.290 54.840 0.514 0.000 0.752 98 L CB -0.475 41.752 42.059 0.281 0.000 0.896 98 L HN 0.080 nan 8.230 nan 0.000 0.433 99 D N 0.019 120.573 120.400 0.257 0.000 2.116 99 D HA -0.256 4.368 4.640 -0.027 0.000 0.193 99 D C 1.879 178.203 176.300 0.040 0.000 0.998 99 D CA 1.447 55.530 54.000 0.139 0.000 0.836 99 D CB -0.322 40.541 40.800 0.106 0.000 0.951 99 D HN 0.248 nan 8.370 nan 0.000 0.449 100 F N 0.268 120.138 119.950 -0.133 0.000 2.134 100 F HA -0.216 4.295 4.527 -0.026 0.000 0.299 100 F C 1.959 177.427 175.800 -0.555 0.000 1.097 100 F CA 1.250 58.980 58.000 -0.449 0.000 1.264 100 F CB -0.535 38.182 39.000 -0.472 0.000 1.001 100 F HN -0.041 nan 8.300 nan 0.000 0.479 101 Y N 0.160 120.338 120.300 -0.202 0.000 2.337 101 Y HA -0.093 4.441 4.550 -0.027 0.000 0.293 101 Y C 2.445 178.073 175.900 -0.453 0.000 1.123 101 Y CA 1.148 59.001 58.100 -0.413 0.000 1.201 101 Y CB -1.104 37.222 38.460 -0.223 0.000 1.011 101 Y HN 0.062 nan 8.280 nan 0.000 0.545 102 N N 0.547 119.199 118.700 -0.080 0.000 2.120 102 N HA -0.156 4.568 4.740 -0.027 0.000 0.188 102 N C 1.831 177.250 175.510 -0.152 0.000 1.024 102 N CA 1.223 54.257 53.050 -0.027 0.000 0.852 102 N CB -0.292 38.300 38.487 0.174 0.000 1.003 102 N HN 0.304 nan 8.380 nan 0.000 0.424 103 R N 0.320 120.646 120.500 -0.290 0.000 2.127 103 R HA 0.025 4.349 4.340 -0.027 0.000 0.238 103 R C 2.179 178.219 176.300 -0.434 0.000 1.134 103 R CA 0.786 56.657 56.100 -0.382 0.000 0.975 103 R CB -0.179 29.748 30.300 -0.622 0.000 0.865 103 R HN 0.270 nan 8.270 nan 0.000 0.447 104 I N -0.177 120.038 120.570 -0.591 0.000 2.333 104 I HA -0.206 3.948 4.170 -0.027 0.000 0.246 104 I C 1.963 177.946 176.117 -0.224 0.000 1.106 104 I CA 0.981 62.017 61.300 -0.440 0.000 1.411 104 I CB -0.015 37.607 38.000 -0.630 0.000 1.082 104 I HN 0.104 nan 8.210 nan 0.000 0.420 105 I N 0.608 121.064 120.570 -0.191 0.000 2.142 105 I HA -0.328 3.826 4.170 -0.027 0.000 0.240 105 I C 2.123 178.229 176.117 -0.019 0.000 1.078 105 I CA 1.469 62.731 61.300 -0.062 0.000 1.343 105 I CB -0.442 37.512 38.000 -0.077 0.000 1.046 105 I HN 0.230 nan 8.210 nan 0.000 0.405 106 D N 0.495 120.881 120.400 -0.024 0.000 2.103 106 D HA -0.183 4.441 4.640 -0.027 0.000 0.190 106 D C 2.175 178.492 176.300 0.029 0.000 0.997 106 D CA 2.025 56.035 54.000 0.016 0.000 0.833 106 D CB -0.708 40.104 40.800 0.021 0.000 0.961 106 D HN 0.278 nan 8.370 nan 0.000 0.447 107 T N 1.333 115.911 114.554 0.039 0.000 2.685 107 T HA -0.161 4.173 4.350 -0.027 0.000 0.268 107 T C 2.236 176.957 174.700 0.036 0.000 1.034 107 T CA 0.893 63.031 62.100 0.064 0.000 1.149 107 T CB -0.381 68.579 68.868 0.154 0.000 0.860 107 T HN 0.102 nan 8.240 nan 0.000 0.449 108 L N -0.286 120.953 121.223 0.028 0.000 2.093 108 L HA -0.000 4.324 4.340 -0.027 0.000 0.208 108 L C 2.321 179.225 176.870 0.055 0.000 1.085 108 L CA 0.693 55.559 54.840 0.044 0.000 0.755 108 L CB -0.529 41.579 42.059 0.081 0.000 0.904 108 L HN 0.158 nan 8.230 nan 0.000 0.435 109 L N 0.297 121.551 121.223 0.052 0.000 1.994 109 L HA -0.199 4.125 4.340 -0.027 0.000 0.208 109 L C 3.136 180.032 176.870 0.043 0.000 1.071 109 L CA 2.399 57.270 54.840 0.052 0.000 0.745 109 L CB -1.178 40.910 42.059 0.049 0.000 0.892 109 L HN 0.352 nan 8.230 nan 0.000 0.431 110 E N 0.087 120.309 120.200 0.037 0.000 2.209 110 E HA -0.247 4.087 4.350 -0.027 0.000 0.196 110 E C 1.898 178.513 176.600 0.026 0.000 0.993 110 E CA 1.732 58.150 56.400 0.031 0.000 0.819 110 E CB -0.746 28.971 29.700 0.029 0.000 0.745 110 E HN 0.612 nan 8.360 nan 0.000 0.477 111 K N -1.299 119.117 120.400 0.026 0.000 2.397 111 K HA 0.364 4.668 4.320 -0.027 0.000 0.202 111 K C 1.104 177.722 176.600 0.031 0.000 1.022 111 K CA 0.193 56.492 56.287 0.021 0.000 1.141 111 K CB 0.585 33.090 32.500 0.009 0.000 0.857 111 K HN 0.394 nan 8.250 nan 0.000 0.514 112 G N 2.348 111.172 108.800 0.041 0.000 2.249 112 G HA2 -0.269 3.675 3.960 -0.027 0.000 0.273 112 G HA3 -0.269 3.675 3.960 -0.027 0.000 0.273 112 G C -0.026 174.914 174.900 0.066 0.000 1.036 112 G CA 0.079 45.209 45.100 0.050 0.000 0.824 112 G HN 0.312 nan 8.290 nan 0.000 0.504 113 I N 0.790 121.406 120.570 0.078 0.000 2.359 113 I HA 0.305 4.459 4.170 -0.027 0.000 0.294 113 I C 0.649 176.855 176.117 0.148 0.000 0.987 113 I CA -0.624 60.744 61.300 0.115 0.000 1.225 113 I CB 1.663 39.731 38.000 0.113 0.000 1.366 113 I HN -0.016 nan 8.210 nan 0.000 0.466 114 T N 7.851 122.513 114.554 0.180 0.000 2.737 114 T HA 0.212 4.546 4.350 -0.027 0.000 0.296 114 T C -2.344 172.532 174.700 0.293 0.000 0.922 114 T CA -1.036 61.184 62.100 0.200 0.000 1.079 114 T CB 0.272 69.267 68.868 0.211 0.000 0.892 114 T HN 0.357 nan 8.240 nan 0.000 0.514 115 P HA 0.282 nan 4.420 nan 0.000 0.276 115 P C -0.971 176.356 177.300 0.044 0.000 1.253 115 P CA -0.410 62.838 63.100 0.247 0.000 0.766 115 P CB 0.213 32.025 31.700 0.186 0.000 0.845 116 F N 3.179 123.062 119.950 -0.112 0.000 2.347 116 F HA 0.221 4.733 4.527 -0.026 0.000 0.366 116 F C 0.189 175.670 175.800 -0.532 0.000 1.107 116 F CA -0.640 57.180 58.000 -0.301 0.000 1.058 116 F CB 1.372 40.217 39.000 -0.259 0.000 1.236 116 F HN 0.025 nan 8.300 nan 0.000 0.456 117 V N 3.293 122.840 119.914 -0.612 0.000 2.407 117 V HA 0.294 4.398 4.120 -0.027 0.000 0.278 117 V C 0.193 176.091 176.094 -0.328 0.000 1.037 117 V CA -0.660 61.178 62.300 -0.771 0.000 0.900 117 V CB 1.426 32.640 31.823 -1.015 0.000 0.983 117 V HN 0.648 nan 8.190 nan 0.000 0.459 118 T N 6.450 120.850 114.554 -0.257 0.000 2.749 118 T HA 0.378 4.712 4.350 -0.027 0.000 0.295 118 T C 1.432 176.179 174.700 0.077 0.000 0.936 118 T CA -0.107 61.979 62.100 -0.024 0.000 1.060 118 T CB 0.729 69.616 68.868 0.032 0.000 0.904 118 T HN 0.435 nan 8.240 nan 0.000 0.500 119 I N 1.755 122.448 120.570 0.205 0.000 2.202 119 I HA -0.046 4.108 4.170 -0.027 0.000 0.242 119 I C 0.449 176.876 176.117 0.517 0.000 1.091 119 I CA 1.172 62.621 61.300 0.248 0.000 1.368 119 I CB 0.055 38.140 38.000 0.141 0.000 1.058 119 I HN 0.546 nan 8.210 nan 0.000 0.410 120 Y N 0.255 120.813 120.300 0.431 0.000 2.332 120 Y HA 0.349 4.883 4.550 -0.027 0.000 0.326 120 Y C -0.324 175.817 175.900 0.402 0.000 0.978 120 Y CA -0.972 57.460 58.100 0.553 0.000 1.205 120 Y CB 0.680 39.554 38.460 0.689 0.000 1.131 120 Y HN 0.029 nan 8.280 nan 0.000 0.462 121 H N 6.233 125.218 119.070 -0.142 0.000 2.591 121 H HA 0.218 4.758 4.556 -0.027 0.000 0.241 121 H C -0.891 174.211 175.328 -0.376 0.000 1.292 121 H CA -0.153 55.690 56.048 -0.342 0.000 1.022 121 H CB 0.046 29.668 29.762 -0.234 0.000 1.875 121 H HN 0.833 nan 8.280 nan 0.000 0.570 122 W N -0.355 120.391 121.300 -0.923 0.000 0.993 122 W HA -0.200 4.444 4.660 -0.026 0.000 0.236 122 W C -0.532 176.004 176.519 0.028 0.000 0.980 122 W CA 0.523 57.561 57.345 -0.512 0.000 0.372 122 W CB -2.094 27.167 29.460 -0.332 0.000 1.986 122 W HN 0.521 nan 8.180 nan 0.000 1.080 123 D N 1.497 122.072 120.400 0.291 0.000 2.741 123 D HA 0.415 5.039 4.640 -0.027 0.000 0.233 123 D C 0.331 176.908 176.300 0.462 0.000 1.160 123 D CA -0.281 53.979 54.000 0.434 0.000 1.003 123 D CB -0.353 40.681 40.800 0.390 0.000 1.064 123 D HN 0.062 nan 8.370 nan 0.000 0.503 124 L N 1.082 122.633 121.223 0.546 0.000 2.485 124 L HA 0.240 4.564 4.340 -0.027 0.000 0.275 124 L C -2.369 174.484 176.870 -0.028 0.000 1.207 124 L CA -1.351 53.660 54.840 0.285 0.000 0.855 124 L CB 0.309 42.504 42.059 0.228 0.000 1.114 124 L HN 0.007 nan 8.230 nan 0.000 0.485 125 P HA -0.037 nan 4.420 nan 0.000 0.267 125 P C 0.085 177.260 177.300 -0.208 0.000 1.209 125 P CA 0.229 63.142 63.100 -0.311 0.000 0.763 125 P CB 0.236 31.567 31.700 -0.614 0.000 0.816 126 F N 5.114 124.961 119.950 -0.172 0.000 2.154 126 F HA -0.274 4.237 4.527 -0.027 0.000 0.301 126 F C 2.055 177.745 175.800 -0.183 0.000 1.087 126 F CA 2.035 59.956 58.000 -0.132 0.000 1.274 126 F CB -0.556 38.406 39.000 -0.063 0.000 1.009 126 F HN 0.356 nan 8.300 nan 0.000 0.485 127 A N 0.171 122.868 122.820 -0.206 0.000 1.978 127 A HA -0.153 4.151 4.320 -0.027 0.000 0.220 127 A C 2.237 179.532 177.584 -0.482 0.000 1.170 127 A CA 1.891 53.735 52.037 -0.321 0.000 0.636 127 A CB -0.985 17.863 19.000 -0.254 0.000 0.810 127 A HN 0.518 nan 8.150 nan 0.000 0.448 128 L N -1.809 119.078 121.223 -0.560 0.000 2.307 128 L HA -0.066 4.258 4.340 -0.027 0.000 0.211 128 L C 2.637 179.237 176.870 -0.450 0.000 1.099 128 L CA 0.882 55.304 54.840 -0.696 0.000 0.816 128 L CB -0.346 41.202 42.059 -0.852 0.000 0.952 128 L HN 0.347 nan 8.230 nan 0.000 0.455 129 Q N 1.058 120.605 119.800 -0.422 0.000 2.096 129 Q HA -0.185 4.139 4.340 -0.027 0.000 0.204 129 Q C 2.138 177.918 176.000 -0.367 0.000 0.982 129 Q CA 1.792 57.387 55.803 -0.346 0.000 0.850 129 Q CB -0.395 28.127 28.738 -0.360 0.000 0.901 129 Q HN 0.463 nan 8.270 nan 0.000 0.422 130 L N 0.039 120.952 121.223 -0.517 0.000 2.191 130 L HA -0.156 4.168 4.340 -0.027 0.000 0.212 130 L C 1.580 178.323 176.870 -0.212 0.000 1.103 130 L CA 1.191 55.802 54.840 -0.381 0.000 0.769 130 L CB -0.379 41.445 42.059 -0.392 0.000 0.908 130 L HN 0.127 nan 8.230 nan 0.000 0.438 131 K N 0.032 120.313 120.400 -0.198 0.000 2.469 131 K HA 0.223 4.527 4.320 -0.027 0.000 0.201 131 K C 1.152 177.802 176.600 0.084 0.000 1.028 131 K CA 0.637 56.903 56.287 -0.036 0.000 1.170 131 K CB 0.742 33.222 32.500 -0.033 0.000 0.874 131 K HN 0.372 nan 8.250 nan 0.000 0.507 132 G N 0.863 109.664 108.800 0.002 0.000 2.213 132 G HA2 -0.289 3.655 3.960 -0.027 0.000 0.226 132 G HA3 -0.289 3.655 3.960 -0.027 0.000 0.226 132 G C 0.695 175.622 174.900 0.044 0.000 0.992 132 G CA 0.134 45.253 45.100 0.032 0.000 0.632 132 G HN 0.605 nan 8.290 nan 0.000 0.511 133 G N -0.276 108.552 108.800 0.046 0.000 2.622 133 G HA2 -0.363 3.581 3.960 -0.027 0.000 0.307 133 G HA3 -0.363 3.581 3.960 -0.027 0.000 0.307 133 G C 0.919 175.726 174.900 -0.155 0.000 1.226 133 G CA 1.188 46.235 45.100 -0.089 0.000 0.997 133 G HN 1.109 nan 8.290 nan 0.000 0.551 134 W N 1.490 122.806 121.300 0.026 0.000 2.699 134 W HA 0.376 5.020 4.660 -0.026 0.000 0.249 134 W C 2.878 179.302 176.519 -0.158 0.000 1.280 134 W CA 1.142 58.428 57.345 -0.099 0.000 1.345 134 W CB -0.183 29.178 29.460 -0.166 0.000 1.128 134 W HN 0.722 nan 8.180 nan 0.000 0.642 135 A N -0.106 122.733 122.820 0.031 0.000 2.067 135 A HA -0.084 4.220 4.320 -0.027 0.000 0.217 135 A C 1.114 178.690 177.584 -0.012 0.000 1.156 135 A CA 0.660 52.691 52.037 -0.009 0.000 0.683 135 A CB -0.428 18.577 19.000 0.008 0.000 0.808 135 A HN 0.098 nan 8.150 nan 0.000 0.455 136 N N -0.007 118.661 118.700 -0.054 0.000 2.434 136 N HA 0.178 4.902 4.740 -0.027 0.000 0.272 136 N C 0.748 176.117 175.510 -0.236 0.000 1.040 136 N CA -0.258 52.714 53.050 -0.130 0.000 0.956 136 N CB 0.778 39.187 38.487 -0.131 0.000 1.108 136 N HN 0.256 nan 8.380 nan 0.000 0.481 137 R N 1.972 122.372 120.500 -0.167 0.000 2.159 137 R HA -0.126 4.198 4.340 -0.027 0.000 0.237 137 R C 1.144 177.259 176.300 -0.309 0.000 1.131 137 R CA 1.176 57.185 56.100 -0.152 0.000 0.982 137 R CB 0.128 30.385 30.300 -0.073 0.000 0.868 137 R HN 0.700 nan 8.270 nan 0.000 0.453 138 E N 0.580 120.482 120.200 -0.497 0.000 2.333 138 E HA -0.187 4.147 4.350 -0.027 0.000 0.198 138 E C 1.740 177.515 176.600 -1.375 0.000 1.007 138 E CA 0.498 56.422 56.400 -0.793 0.000 0.845 138 E CB -0.059 29.195 29.700 -0.743 0.000 0.766 138 E HN 0.331 nan 8.360 nan 0.000 0.507 139 I N 0.008 119.810 120.570 -1.280 0.000 2.567 139 I HA -0.235 3.919 4.170 -0.027 0.000 0.257 139 I C 2.043 178.006 176.117 -0.256 0.000 1.184 139 I CA 0.959 61.740 61.300 -0.866 0.000 1.451 139 I CB -0.011 37.654 38.000 -0.559 0.000 1.089 139 I HN 0.118 nan 8.210 nan 0.000 0.441 140 A N 0.403 123.095 122.820 -0.214 0.000 1.933 140 A HA -0.229 4.075 4.320 -0.027 0.000 0.218 140 A C 1.924 179.524 177.584 0.027 0.000 1.175 140 A CA 2.096 54.127 52.037 -0.011 0.000 0.628 140 A CB -0.608 18.376 19.000 -0.026 0.000 0.814 140 A HN 0.495 nan 8.150 nan 0.000 0.444 141 D N -0.945 119.402 120.400 -0.088 0.000 2.123 141 D HA -0.140 4.484 4.640 -0.027 0.000 0.200 141 D C 1.759 178.178 176.300 0.197 0.000 0.976 141 D CA 0.878 54.890 54.000 0.020 0.000 0.831 141 D CB -0.432 40.369 40.800 0.001 0.000 0.974 141 D HN 0.672 nan 8.370 nan 0.000 0.469 142 W N 0.783 122.165 121.300 0.136 0.000 2.338 142 W HA -0.112 4.532 4.660 -0.027 0.000 0.304 142 W C 2.235 178.942 176.519 0.313 0.000 1.212 142 W CA -0.026 57.455 57.345 0.226 0.000 1.264 142 W CB -1.511 28.084 29.460 0.225 0.000 1.142 142 W HN -0.035 nan 8.180 nan 0.000 0.512 143 F N 0.978 121.125 119.950 0.329 0.000 2.187 143 F HA 0.071 4.582 4.527 -0.027 0.000 0.295 143 F C 2.359 178.136 175.800 -0.038 0.000 1.091 143 F CA 1.709 59.774 58.000 0.108 0.000 1.308 143 F CB -0.839 38.253 39.000 0.153 0.000 1.030 143 F HN -0.165 nan 8.300 nan 0.000 0.487 144 A N -0.051 122.780 122.820 0.018 0.000 1.883 144 A HA -0.266 4.038 4.320 -0.027 0.000 0.217 144 A C 2.295 179.768 177.584 -0.185 0.000 1.186 144 A CA 2.000 53.970 52.037 -0.111 0.000 0.624 144 A CB -1.040 17.961 19.000 0.001 0.000 0.822 144 A HN 0.541 nan 8.150 nan 0.000 0.444 145 E N -1.673 118.496 120.200 -0.052 0.000 2.072 145 E HA -0.217 4.117 4.350 -0.027 0.000 0.191 145 E C 1.892 178.417 176.600 -0.126 0.000 0.985 145 E CA 1.342 57.719 56.400 -0.039 0.000 0.801 145 E CB -0.328 29.425 29.700 0.089 0.000 0.750 145 E HN 0.685 nan 8.360 nan 0.000 0.452 146 Y N 1.639 121.741 120.300 -0.331 0.000 2.070 146 Y HA -0.239 4.295 4.550 -0.027 0.000 0.280 146 Y C 2.472 177.939 175.900 -0.721 0.000 1.148 146 Y CA 1.979 59.736 58.100 -0.571 0.000 1.125 146 Y CB -0.841 36.958 38.460 -1.102 0.000 0.975 146 Y HN -0.033 nan 8.280 nan 0.000 0.492 147 S N 0.632 115.604 115.700 -1.214 0.000 2.372 147 S HA -0.335 4.119 4.470 -0.027 0.000 0.227 147 S C 2.134 175.870 174.600 -1.439 0.000 1.044 147 S CA 1.865 59.162 58.200 -1.504 0.000 1.050 147 S CB -0.566 61.903 63.200 -1.218 0.000 0.901 147 S HN 0.557 nan 8.310 nan 0.000 0.447 148 R N 0.690 120.747 120.500 -0.739 0.000 2.083 148 R HA -0.118 4.206 4.340 -0.027 0.000 0.237 148 R C 2.093 178.158 176.300 -0.392 0.000 1.137 148 R CA 1.692 57.554 56.100 -0.398 0.000 0.951 148 R CB -0.493 29.687 30.300 -0.201 0.000 0.851 148 R HN 0.293 nan 8.270 nan 0.000 0.434 149 V N 1.491 121.168 119.914 -0.394 0.000 2.295 149 V HA -0.256 3.848 4.120 -0.027 0.000 0.246 149 V C 2.419 178.265 176.094 -0.413 0.000 1.049 149 V CA 1.788 63.907 62.300 -0.302 0.000 1.024 149 V CB -0.413 31.300 31.823 -0.182 0.000 0.648 149 V HN 0.357 nan 8.190 nan 0.000 0.447 150 L N -1.263 119.617 121.223 -0.573 0.000 2.042 150 L HA -0.185 4.139 4.340 -0.027 0.000 0.210 150 L C 2.518 179.227 176.870 -0.267 0.000 1.076 150 L CA 1.623 56.191 54.840 -0.452 0.000 0.749 150 L CB -0.733 41.059 42.059 -0.445 0.000 0.893 150 L HN 0.266 nan 8.230 nan 0.000 0.432 151 F N 0.460 120.157 119.950 -0.422 0.000 2.146 151 F HA -0.137 4.374 4.527 -0.027 0.000 0.298 151 F C 2.580 178.248 175.800 -0.220 0.000 1.096 151 F CA 0.883 58.631 58.000 -0.420 0.000 1.275 151 F CB -0.809 37.907 39.000 -0.473 0.000 1.008 151 F HN 0.118 nan 8.300 nan 0.000 0.480 152 E N -0.368 119.794 120.200 -0.063 0.000 2.152 152 E HA -0.125 4.209 4.350 -0.027 0.000 0.192 152 E C 1.837 178.389 176.600 -0.080 0.000 0.983 152 E CA 0.684 57.043 56.400 -0.069 0.000 0.818 152 E CB -0.097 29.547 29.700 -0.093 0.000 0.758 152 E HN 0.382 nan 8.360 nan 0.000 0.467 153 N N -0.688 117.891 118.700 -0.202 0.000 2.409 153 N HA -0.002 4.722 4.740 -0.027 0.000 0.174 153 N C 0.627 176.077 175.510 -0.099 0.000 1.037 153 N CA 0.730 53.600 53.050 -0.299 0.000 0.898 153 N CB 0.391 38.459 38.487 -0.697 0.000 1.010 153 N HN 0.103 nan 8.380 nan 0.000 0.445 154 F N -0.720 119.365 119.950 0.224 0.000 2.784 154 F HA 0.373 4.885 4.527 -0.026 0.000 0.323 154 F C 2.139 178.167 175.800 0.380 0.000 1.085 154 F CA -0.554 57.627 58.000 0.300 0.000 1.196 154 F CB -0.528 38.708 39.000 0.393 0.000 1.053 154 F HN -0.137 nan 8.300 nan 0.000 0.578 155 G N 0.700 109.805 108.800 0.509 0.000 2.534 155 G HA2 -0.195 3.749 3.960 -0.027 0.000 0.217 155 G HA3 -0.195 3.749 3.960 -0.027 0.000 0.217 155 G C 1.380 176.423 174.900 0.238 0.000 1.128 155 G CA 1.061 46.417 45.100 0.428 0.000 0.784 155 G HN 0.380 nan 8.290 nan 0.000 0.542 156 D N 1.200 121.712 120.400 0.186 0.000 2.144 156 D HA -0.113 4.511 4.640 -0.027 0.000 0.199 156 D C 2.232 178.612 176.300 0.132 0.000 0.984 156 D CA 0.803 54.876 54.000 0.121 0.000 0.834 156 D CB -0.346 40.514 40.800 0.099 0.000 0.955 156 D HN 0.370 nan 8.370 nan 0.000 0.465 157 R N -0.163 120.441 120.500 0.174 0.000 2.195 157 R HA 0.278 4.602 4.340 -0.027 0.000 0.197 157 R C 0.321 176.686 176.300 0.108 0.000 0.990 157 R CA -0.042 56.135 56.100 0.129 0.000 1.048 157 R CB 0.805 31.176 30.300 0.119 0.000 0.997 157 R HN -0.015 nan 8.270 nan 0.000 0.502 158 V N 2.225 122.231 119.914 0.153 0.000 2.439 158 V HA 0.170 4.273 4.120 -0.027 0.000 0.282 158 V C 0.486 176.651 176.094 0.119 0.000 1.039 158 V CA -0.138 62.145 62.300 -0.028 0.000 0.913 158 V CB 1.713 33.315 31.823 -0.369 0.000 0.983 158 V HN 0.139 nan 8.190 nan 0.000 0.460 159 K N 2.347 122.729 120.400 -0.029 0.000 2.438 159 K HA 0.313 4.617 4.320 -0.027 0.000 0.206 159 K C -0.101 176.533 176.600 0.055 0.000 1.081 159 K CA 0.014 56.388 56.287 0.146 0.000 1.053 159 K CB 0.579 33.120 32.500 0.068 0.000 0.908 159 K HN 0.534 nan 8.250 nan 0.000 0.556 160 N N 0.334 118.803 118.700 -0.385 0.000 2.442 160 N HA 0.234 4.958 4.740 -0.027 0.000 0.274 160 N C -1.249 173.895 175.510 -0.611 0.000 1.002 160 N CA -0.295 52.370 53.050 -0.641 0.000 0.910 160 N CB 1.130 38.615 38.487 -1.670 0.000 1.244 160 N HN -0.088 nan 8.380 nan 0.000 0.492 161 W N 2.045 123.258 121.300 -0.145 0.000 2.844 161 W HA 0.618 5.263 4.660 -0.025 0.000 0.340 161 W C -0.236 176.262 176.519 -0.035 0.000 1.093 161 W CA -0.531 56.758 57.345 -0.093 0.000 1.212 161 W CB 1.513 30.881 29.460 -0.152 0.000 1.422 161 W HN 0.173 nan 8.180 nan 0.000 0.515 162 I N 1.962 122.659 120.570 0.212 0.000 2.499 162 I HA 0.199 4.353 4.170 -0.027 0.000 0.288 162 I C 1.080 177.269 176.117 0.119 0.000 1.048 162 I CA -0.520 60.828 61.300 0.080 0.000 1.062 162 I CB 2.411 40.445 38.000 0.056 0.000 1.238 162 I HN 0.630 nan 8.210 nan 0.000 0.426 163 T N 4.178 118.784 114.554 0.086 0.000 2.668 163 T HA 0.180 4.514 4.350 -0.027 0.000 0.258 163 T C 0.578 175.443 174.700 0.274 0.000 1.051 163 T CA 0.710 62.966 62.100 0.261 0.000 1.155 163 T CB -0.016 69.053 68.868 0.336 0.000 0.864 163 T HN 0.327 nan 8.240 nan 0.000 0.413 164 L N 1.614 122.869 121.223 0.053 0.000 2.362 164 L HA 0.553 4.877 4.340 -0.027 0.000 0.271 164 L C -0.732 176.059 176.870 -0.132 0.000 1.002 164 L CA -1.084 53.760 54.840 0.007 0.000 0.818 164 L CB 1.789 43.733 42.059 -0.192 0.000 1.298 164 L HN 0.179 nan 8.230 nan 0.000 0.420 165 N N 1.885 120.534 118.700 -0.085 0.000 2.419 165 N HA 0.136 4.860 4.740 -0.027 0.000 0.264 165 N C -0.668 174.807 175.510 -0.058 0.000 1.031 165 N CA -0.160 52.739 53.050 -0.252 0.000 0.951 165 N CB 0.485 38.530 38.487 -0.737 0.000 1.101 165 N HN 0.583 nan 8.380 nan 0.000 0.488 166 E N 1.949 122.062 120.200 -0.145 0.000 2.222 166 E HA -0.178 4.156 4.350 -0.027 0.000 0.189 166 E C -1.753 174.790 176.600 -0.095 0.000 1.415 166 E CA 0.079 56.468 56.400 -0.018 0.000 0.689 166 E CB -0.689 29.124 29.700 0.189 0.000 1.107 166 E HN 0.685 nan 8.360 nan 0.000 0.350 167 P HA -0.215 nan 4.420 nan 0.000 0.219 167 P C 1.266 178.434 177.300 -0.221 0.000 1.146 167 P CA 1.180 63.998 63.100 -0.470 0.000 0.808 167 P CB -0.055 31.102 31.700 -0.905 0.000 0.779 168 W N 1.078 122.262 121.300 -0.194 0.000 2.338 168 W HA -0.181 4.463 4.660 -0.026 0.000 0.304 168 W C 2.084 178.468 176.519 -0.226 0.000 1.212 168 W CA 1.397 58.728 57.345 -0.022 0.000 1.264 168 W CB -0.886 28.580 29.460 0.010 0.000 1.142 168 W HN -0.302 nan 8.180 nan 0.000 0.512 169 V N 0.062 119.934 119.914 -0.071 0.000 2.307 169 V HA -0.317 3.787 4.120 -0.027 0.000 0.245 169 V C 2.169 177.861 176.094 -0.669 0.000 1.045 169 V CA 1.830 63.915 62.300 -0.359 0.000 1.024 169 V CB -1.290 30.416 31.823 -0.194 0.000 0.651 169 V HN 0.119 nan 8.190 nan 0.000 0.449 170 V N 0.452 119.970 119.914 -0.660 0.000 2.250 170 V HA -0.345 3.759 4.120 -0.027 0.000 0.250 170 V C 2.668 178.521 176.094 -0.401 0.000 1.060 170 V CA 2.511 64.445 62.300 -0.610 0.000 1.030 170 V CB -1.247 30.246 31.823 -0.549 0.000 0.643 170 V HN 0.578 nan 8.190 nan 0.000 0.445 171 A N -0.315 122.241 122.820 -0.439 0.000 1.840 171 A HA -0.081 4.223 4.320 -0.027 0.000 0.214 171 A C 2.105 179.390 177.584 -0.497 0.000 1.198 171 A CA 1.764 53.565 52.037 -0.395 0.000 0.608 171 A CB -0.413 18.331 19.000 -0.427 0.000 0.839 171 A HN 0.403 nan 8.150 nan 0.000 0.443 172 I N -0.240 119.794 120.570 -0.892 0.000 2.400 172 I HA -0.068 4.086 4.170 -0.027 0.000 0.248 172 I C 2.383 177.846 176.117 -1.089 0.000 1.109 172 I CA 0.968 61.596 61.300 -1.121 0.000 1.425 172 I CB -1.117 35.833 38.000 -1.749 0.000 1.094 172 I HN 0.120 nan 8.210 nan 0.000 0.425 173 V N 1.105 120.443 119.914 -0.959 0.000 2.488 173 V HA -0.009 4.095 4.120 -0.027 0.000 0.246 173 V C 2.602 178.402 176.094 -0.491 0.000 1.046 173 V CA 1.658 63.575 62.300 -0.639 0.000 1.053 173 V CB -1.251 30.184 31.823 -0.645 0.000 0.679 173 V HN 0.455 nan 8.190 nan 0.000 0.458 174 G N -0.828 107.667 108.800 -0.508 0.000 2.421 174 G HA2 -0.172 3.772 3.960 -0.027 0.000 0.217 174 G HA3 -0.172 3.772 3.960 -0.027 0.000 0.217 174 G C 1.171 175.706 174.900 -0.608 0.000 1.143 174 G CA 0.894 45.670 45.100 -0.541 0.000 0.784 174 G HN 0.675 nan 8.290 nan 0.000 0.541 175 H N -2.343 116.524 119.070 -0.339 0.000 3.440 175 H HA 0.334 4.874 4.556 -0.027 0.000 0.259 175 H C 1.503 176.685 175.328 -0.244 0.000 1.120 175 H CA -0.272 55.629 56.048 -0.244 0.000 1.191 175 H CB 0.684 30.321 29.762 -0.209 0.000 1.537 175 H HN 0.235 nan 8.280 nan 0.000 0.547 176 L N -0.816 120.254 121.223 -0.255 0.000 2.433 176 L HA 0.137 4.461 4.340 -0.027 0.000 0.200 176 L C 0.979 177.805 176.870 -0.074 0.000 1.059 176 L CA 1.187 55.885 54.840 -0.236 0.000 0.835 176 L CB -0.206 41.610 42.059 -0.405 0.000 1.076 176 L HN 0.046 nan 8.230 nan 0.000 0.481 177 Y N 0.745 120.968 120.300 -0.128 0.000 2.475 177 Y HA 0.402 4.935 4.550 -0.027 0.000 0.289 177 Y C 2.007 177.868 175.900 -0.065 0.000 1.121 177 Y CA -0.038 58.012 58.100 -0.083 0.000 1.257 177 Y CB -0.971 37.429 38.460 -0.099 0.000 1.026 177 Y HN 0.295 nan 8.280 nan 0.000 0.555 178 G N -0.348 108.466 108.800 0.023 0.000 2.153 178 G HA2 -0.287 3.657 3.960 -0.027 0.000 0.252 178 G HA3 -0.287 3.657 3.960 -0.027 0.000 0.252 178 G C 1.037 175.996 174.900 0.098 0.000 0.994 178 G CA 0.605 45.713 45.100 0.014 0.000 0.698 178 G HN 0.308 nan 8.290 nan 0.000 0.521 179 V N -0.526 119.436 119.914 0.080 0.000 3.052 179 V HA 0.187 4.291 4.120 -0.027 0.000 0.254 179 V C 1.281 177.566 176.094 0.319 0.000 1.100 179 V CA 1.445 63.865 62.300 0.200 0.000 1.112 179 V CB -0.148 31.752 31.823 0.127 0.000 0.738 179 V HN 0.653 nan 8.190 nan 0.000 0.469 180 H N -1.426 117.525 119.070 -0.199 0.000 2.710 180 H HA 0.657 5.197 4.556 -0.027 0.000 0.361 180 H C 0.240 174.670 175.328 -1.497 0.000 1.175 180 H CA -0.670 55.029 56.048 -0.581 0.000 1.206 180 H CB 1.615 31.199 29.762 -0.297 0.000 1.750 180 H HN 0.307 nan 8.280 nan 0.000 0.553 181 A N 2.105 123.582 122.820 -2.238 0.000 2.561 181 A HA 0.023 4.327 4.320 -0.027 0.000 0.234 181 A C -1.626 175.439 177.584 -0.865 0.000 1.055 181 A CA -0.811 50.146 52.037 -1.800 0.000 0.756 181 A CB -0.165 17.811 19.000 -1.707 0.000 0.986 181 A HN 0.589 nan 8.150 nan 0.000 0.505 182 P HA 0.125 nan 4.420 nan 0.000 0.253 182 P C 0.718 177.809 177.300 -0.349 0.000 1.260 182 P CA 0.985 63.804 63.100 -0.468 0.000 0.800 182 P CB 0.090 31.637 31.700 -0.256 0.000 1.162 183 G N 0.170 108.702 108.800 -0.448 0.000 2.165 183 G HA2 -0.261 3.683 3.960 -0.027 0.000 0.226 183 G HA3 -0.261 3.683 3.960 -0.027 0.000 0.226 183 G C -0.285 174.596 174.900 -0.033 0.000 1.035 183 G CA 0.115 45.178 45.100 -0.063 0.000 0.744 183 G HN 0.448 nan 8.290 nan 0.000 0.501 184 M N -0.235 119.282 119.600 -0.137 0.000 2.528 184 M HA 0.774 5.238 4.480 -0.027 0.000 0.318 184 M C 0.266 176.544 176.300 -0.036 0.000 1.195 184 M CA -0.875 54.389 55.300 -0.059 0.000 1.000 184 M CB 0.933 33.507 32.600 -0.043 0.000 1.615 184 M HN 0.071 nan 8.290 nan 0.000 0.469 185 R N 2.812 123.313 120.500 0.002 0.000 2.629 185 R HA 0.272 4.596 4.340 -0.027 0.000 0.275 185 R C -1.733 174.576 176.300 0.015 0.000 1.719 185 R CA -0.408 55.699 56.100 0.012 0.000 1.472 185 R CB 0.552 30.873 30.300 0.036 0.000 1.237 185 R HN 0.622 nan 8.270 nan 0.000 0.589 186 D N 2.704 123.108 120.400 0.006 0.000 2.763 186 D HA 0.094 4.718 4.640 -0.027 0.000 0.235 186 D C 0.243 176.540 176.300 -0.004 0.000 1.334 186 D CA -0.459 53.557 54.000 0.026 0.000 0.950 186 D CB 1.688 42.515 40.800 0.046 0.000 1.433 186 D HN 0.343 nan 8.370 nan 0.000 0.580 187 I N 3.648 124.190 120.570 -0.047 0.000 2.546 187 I HA -0.182 3.972 4.170 -0.027 0.000 0.255 187 I C 1.032 177.031 176.117 -0.197 0.000 1.163 187 I CA 0.834 61.989 61.300 -0.242 0.000 1.457 187 I CB 0.152 37.790 38.000 -0.602 0.000 1.092 187 I HN 0.391 nan 8.210 nan 0.000 0.434 188 Y N -0.282 119.934 120.300 -0.141 0.000 2.242 188 Y HA -0.172 4.362 4.550 -0.027 0.000 0.291 188 Y C 2.457 178.355 175.900 -0.002 0.000 1.137 188 Y CA 1.321 59.419 58.100 -0.003 0.000 1.181 188 Y CB -0.873 37.600 38.460 0.021 0.000 0.989 188 Y HN -0.044 nan 8.280 nan 0.000 0.527 189 V N -0.316 119.670 119.914 0.119 0.000 2.358 189 V HA -0.297 3.807 4.120 -0.027 0.000 0.246 189 V C 2.504 178.534 176.094 -0.107 0.000 1.047 189 V CA 1.564 63.875 62.300 0.018 0.000 1.035 189 V CB -1.270 30.575 31.823 0.036 0.000 0.658 189 V HN 0.453 nan 8.190 nan 0.000 0.452 190 A N -0.359 122.378 122.820 -0.139 0.000 1.883 190 A HA -0.223 4.081 4.320 -0.027 0.000 0.217 190 A C 2.011 179.349 177.584 -0.409 0.000 1.186 190 A CA 2.045 53.889 52.037 -0.322 0.000 0.624 190 A CB -0.744 18.018 19.000 -0.397 0.000 0.822 190 A HN 0.490 nan 8.150 nan 0.000 0.444 191 F N -0.600 119.242 119.950 -0.181 0.000 2.325 191 F HA 0.020 4.531 4.527 -0.027 0.000 0.299 191 F C 2.491 178.219 175.800 -0.120 0.000 1.090 191 F CA 1.207 59.101 58.000 -0.178 0.000 1.392 191 F CB -0.165 38.706 39.000 -0.216 0.000 1.053 191 F HN 0.085 nan 8.300 nan 0.000 0.521 192 R N -0.110 120.428 120.500 0.062 0.000 2.092 192 R HA -0.079 4.245 4.340 -0.027 0.000 0.231 192 R C 2.452 178.777 176.300 0.043 0.000 1.119 192 R CA 1.071 57.215 56.100 0.073 0.000 0.970 192 R CB -0.600 29.737 30.300 0.062 0.000 0.864 192 R HN 0.247 nan 8.270 nan 0.000 0.440 193 A N 0.576 123.335 122.820 -0.102 0.000 1.877 193 A HA -0.132 4.172 4.320 -0.027 0.000 0.216 193 A C 2.295 179.820 177.584 -0.098 0.000 1.186 193 A CA 1.457 53.399 52.037 -0.158 0.000 0.620 193 A CB -0.652 18.052 19.000 -0.493 0.000 0.822 193 A HN 0.116 nan 8.150 nan 0.000 0.443 194 V N -0.400 119.444 119.914 -0.116 0.000 2.278 194 V HA -0.348 3.756 4.120 -0.027 0.000 0.251 194 V C 2.507 178.705 176.094 0.174 0.000 1.062 194 V CA 2.757 65.060 62.300 0.005 0.000 1.038 194 V CB -0.986 30.750 31.823 -0.145 0.000 0.646 194 V HN 0.847 nan 8.190 nan 0.000 0.447 195 H N 0.364 119.493 119.070 0.098 0.000 2.333 195 H HA -0.053 4.487 4.556 -0.027 0.000 0.302 195 H C 2.239 177.663 175.328 0.160 0.000 1.075 195 H CA 1.785 57.953 56.048 0.201 0.000 1.348 195 H CB -0.108 29.771 29.762 0.195 0.000 1.393 195 H HN 0.325 nan 8.280 nan 0.000 0.509 196 N N 0.287 119.071 118.700 0.139 0.000 2.223 196 N HA -0.128 4.596 4.740 -0.027 0.000 0.185 196 N C 2.025 177.611 175.510 0.127 0.000 1.016 196 N CA 0.971 54.084 53.050 0.106 0.000 0.863 196 N CB -0.256 38.328 38.487 0.162 0.000 0.983 196 N HN 0.377 nan 8.380 nan 0.000 0.429 197 L N 0.457 121.709 121.223 0.048 0.000 2.017 197 L HA -0.124 4.200 4.340 -0.027 0.000 0.208 197 L C 2.237 179.104 176.870 -0.004 0.000 1.073 197 L CA 0.862 55.615 54.840 -0.144 0.000 0.745 197 L CB -0.382 41.495 42.059 -0.304 0.000 0.894 197 L HN 0.122 nan 8.230 nan 0.000 0.432 198 L N -0.876 120.403 121.223 0.093 0.000 2.083 198 L HA -0.201 4.123 4.340 -0.027 0.000 0.209 198 L C 2.843 179.762 176.870 0.082 0.000 1.083 198 L CA 1.231 56.147 54.840 0.127 0.000 0.752 198 L CB -0.370 41.748 42.059 0.099 0.000 0.899 198 L HN 0.191 nan 8.230 nan 0.000 0.433 199 R N -0.426 120.060 120.500 -0.024 0.000 2.066 199 R HA -0.110 4.214 4.340 -0.027 0.000 0.232 199 R C 2.404 178.733 176.300 0.048 0.000 1.131 199 R CA 1.322 57.404 56.100 -0.030 0.000 0.955 199 R CB -0.470 29.781 30.300 -0.081 0.000 0.851 199 R HN 0.337 nan 8.270 nan 0.000 0.432 200 A N 0.629 123.505 122.820 0.092 0.000 1.930 200 A HA -0.222 4.082 4.320 -0.027 0.000 0.217 200 A C 1.946 179.662 177.584 0.219 0.000 1.175 200 A CA 1.794 53.934 52.037 0.172 0.000 0.627 200 A CB -0.737 18.363 19.000 0.167 0.000 0.815 200 A HN 0.512 nan 8.150 nan 0.000 0.443 201 H N 0.213 119.298 119.070 0.025 0.000 2.319 201 H HA -0.029 4.511 4.556 -0.027 0.000 0.299 201 H C 2.008 177.385 175.328 0.081 0.000 1.092 201 H CA 2.319 58.402 56.048 0.059 0.000 1.302 201 H CB -0.355 29.384 29.762 -0.038 0.000 1.373 201 H HN 0.347 nan 8.280 nan 0.000 0.497 202 A N 1.116 123.806 122.820 -0.217 0.000 1.930 202 A HA -0.110 4.194 4.320 -0.027 0.000 0.217 202 A C 2.425 179.919 177.584 -0.149 0.000 1.175 202 A CA 1.311 53.194 52.037 -0.257 0.000 0.627 202 A CB -0.347 18.623 19.000 -0.049 0.000 0.815 202 A HN 0.392 nan 8.150 nan 0.000 0.443 203 R N -0.406 120.075 120.500 -0.033 0.000 2.092 203 R HA -0.038 4.286 4.340 -0.027 0.000 0.231 203 R C 2.450 178.755 176.300 0.009 0.000 1.119 203 R CA 1.302 57.405 56.100 0.005 0.000 0.970 203 R CB -0.945 29.387 30.300 0.053 0.000 0.864 203 R HN 0.521 nan 8.270 nan 0.000 0.440 204 A N 0.794 123.645 122.820 0.051 0.000 1.902 204 A HA -0.121 4.183 4.320 -0.027 0.000 0.217 204 A C 2.474 180.082 177.584 0.041 0.000 1.181 204 A CA 1.599 53.654 52.037 0.031 0.000 0.623 204 A CB -0.622 18.433 19.000 0.092 0.000 0.818 204 A HN 0.096 nan 8.150 nan 0.000 0.443 205 V N 0.053 119.891 119.914 -0.126 0.000 2.295 205 V HA -0.260 3.844 4.120 -0.027 0.000 0.246 205 V C 2.669 178.739 176.094 -0.040 0.000 1.049 205 V CA 2.344 64.550 62.300 -0.158 0.000 1.024 205 V CB -0.901 30.740 31.823 -0.303 0.000 0.648 205 V HN 0.614 nan 8.190 nan 0.000 0.447 206 K N -0.545 119.823 120.400 -0.053 0.000 2.074 206 K HA -0.182 4.122 4.320 -0.027 0.000 0.209 206 K C 2.045 178.640 176.600 -0.009 0.000 1.048 206 K CA 1.787 58.057 56.287 -0.028 0.000 0.926 206 K CB -0.665 31.816 32.500 -0.031 0.000 0.713 206 K HN 0.448 nan 8.250 nan 0.000 0.444 207 V N -0.102 119.827 119.914 0.025 0.000 2.453 207 V HA -0.061 4.043 4.120 -0.027 0.000 0.247 207 V C 1.996 178.100 176.094 0.017 0.000 1.048 207 V CA 2.031 64.358 62.300 0.044 0.000 1.049 207 V CB -0.672 31.199 31.823 0.081 0.000 0.672 207 V HN 0.543 nan 8.190 nan 0.000 0.457 208 F N 1.454 121.260 119.950 -0.240 0.000 2.095 208 F HA -0.199 4.312 4.527 -0.027 0.000 0.298 208 F C 2.540 178.082 175.800 -0.430 0.000 1.104 208 F CA 1.654 59.222 58.000 -0.721 0.000 1.232 208 F CB -0.184 38.321 39.000 -0.825 0.000 0.987 208 F HN -0.000 nan 8.300 nan 0.000 0.475 209 R N 0.581 121.007 120.500 -0.125 0.000 2.200 209 R HA -0.180 4.144 4.340 -0.027 0.000 0.234 209 R C 2.057 178.236 176.300 -0.202 0.000 1.127 209 R CA 1.403 57.409 56.100 -0.157 0.000 0.989 209 R CB -1.193 29.077 30.300 -0.051 0.000 0.869 209 R HN 0.553 nan 8.270 nan 0.000 0.459 210 E N 0.195 120.287 120.200 -0.180 0.000 2.442 210 E HA -0.060 4.274 4.350 -0.027 0.000 0.195 210 E C 0.455 176.944 176.600 -0.185 0.000 1.030 210 E CA 1.192 57.506 56.400 -0.145 0.000 0.869 210 E CB 0.427 30.075 29.700 -0.087 0.000 0.857 210 E HN 0.368 nan 8.360 nan 0.000 0.505 211 T N -3.030 111.349 114.554 -0.292 0.000 2.966 211 T HA 0.253 4.587 4.350 -0.027 0.000 0.254 211 T C 0.561 175.032 174.700 -0.382 0.000 0.961 211 T CA -0.179 61.760 62.100 -0.269 0.000 0.915 211 T CB 0.567 69.332 68.868 -0.171 0.000 1.186 211 T HN -0.078 nan 8.240 nan 0.000 0.505 215 G N -0.323 108.447 108.800 -0.051 0.000 2.491 215 G HA2 0.593 4.537 3.960 -0.027 0.000 0.327 215 G HA3 0.593 4.537 3.960 -0.027 0.000 0.327 215 G C -0.356 174.809 174.900 0.441 0.000 1.189 215 G CA -0.320 44.893 45.100 0.188 0.000 0.956 215 G HN 0.408 nan 8.290 nan 0.000 0.491 216 K N -0.372 120.340 120.400 0.520 0.000 2.324 216 K HA 0.639 4.943 4.320 -0.027 0.000 0.253 216 K C -0.945 175.797 176.600 0.237 0.000 0.932 216 K CA -0.599 55.921 56.287 0.389 0.000 0.799 216 K CB 2.009 34.694 32.500 0.308 0.000 1.154 216 K HN 0.579 nan 8.250 nan 0.000 0.425 217 I N 0.778 121.293 120.570 -0.090 0.000 2.582 217 I HA 0.771 4.925 4.170 -0.027 0.000 0.292 217 I C 0.086 175.789 176.117 -0.690 0.000 1.066 217 I CA -0.289 60.709 61.300 -0.503 0.000 1.053 217 I CB 1.986 39.226 38.000 -1.267 0.000 1.241 217 I HN 0.822 nan 8.210 nan 0.000 0.421 218 G N 6.422 114.573 108.800 -1.082 0.000 2.947 218 G HA2 0.683 4.627 3.960 -0.027 0.000 0.293 218 G HA3 0.683 4.627 3.960 -0.027 0.000 0.293 218 G C -1.899 172.622 174.900 -0.631 0.000 1.243 218 G CA -0.589 43.728 45.100 -1.304 0.000 0.802 218 G HN 0.685 nan 8.290 nan 0.000 0.560 219 I N -0.845 119.387 120.570 -0.563 0.000 2.842 219 I HA 0.557 4.711 4.170 -0.027 0.000 0.297 219 I C -1.571 174.094 176.117 -0.754 0.000 1.380 219 I CA -0.837 60.127 61.300 -0.559 0.000 1.018 219 I CB 2.215 39.827 38.000 -0.647 0.000 1.311 219 I HN 0.371 nan 8.210 nan 0.000 0.439 220 V N 6.828 126.248 119.914 -0.823 0.000 2.495 220 V HA 0.565 4.669 4.120 -0.027 0.000 0.298 220 V C -1.023 174.581 176.094 -0.817 0.000 1.031 220 V CA -0.319 61.594 62.300 -0.645 0.000 0.871 220 V CB 1.649 33.282 31.823 -0.317 0.000 0.988 220 V HN 0.442 nan 8.190 nan 0.000 0.432 221 F N 3.612 123.535 119.950 -0.045 0.000 2.551 221 F HA 0.500 5.011 4.527 -0.027 0.000 0.316 221 F C 0.479 176.294 175.800 0.026 0.000 1.089 221 F CA -1.221 56.763 58.000 -0.027 0.000 0.915 221 F CB 1.552 40.588 39.000 0.060 0.000 1.186 221 F HN 0.559 nan 8.300 nan 0.000 0.456 222 N N 2.421 121.254 118.700 0.223 0.000 2.525 222 N HA 0.273 4.997 4.740 -0.027 0.000 0.271 222 N C -1.229 174.361 175.510 0.133 0.000 1.194 222 N CA -0.257 52.872 53.050 0.133 0.000 0.964 222 N CB 1.034 39.580 38.487 0.098 0.000 1.126 222 N HN 0.642 nan 8.380 nan 0.000 0.452 223 N N -0.617 118.165 118.700 0.136 0.000 2.308 223 N HA 0.387 5.111 4.740 -0.027 0.000 0.283 223 N C -0.941 174.674 175.510 0.176 0.000 1.105 223 N CA -0.685 52.491 53.050 0.211 0.000 0.840 223 N CB 2.330 41.050 38.487 0.389 0.000 1.633 223 N HN 0.749 nan 8.380 nan 0.000 0.476 224 G N -0.035 108.803 108.800 0.064 0.000 2.473 224 G HA2 0.412 4.356 3.960 -0.027 0.000 0.321 224 G HA3 0.412 4.356 3.960 -0.027 0.000 0.321 224 G C -1.742 173.034 174.900 -0.207 0.000 1.200 224 G CA -0.263 44.724 45.100 -0.189 0.000 0.963 224 G HN 0.430 nan 8.290 nan 0.000 0.483 225 Y N 1.612 121.786 120.300 -0.210 0.000 2.454 225 Y HA 0.628 5.163 4.550 -0.026 0.000 0.345 225 Y C -1.188 174.412 175.900 -0.500 0.000 0.970 225 Y CA -2.394 55.525 58.100 -0.302 0.000 1.204 225 Y CB 0.004 38.427 38.460 -0.062 0.000 1.122 225 Y HN 0.246 nan 8.280 nan 0.000 0.514 226 F N 4.239 124.035 119.950 -0.256 0.000 2.404 226 F HA 0.492 5.004 4.527 -0.026 0.000 0.339 226 F C 0.186 175.650 175.800 -0.560 0.000 1.105 226 F CA -0.576 57.263 58.000 -0.268 0.000 1.087 226 F CB 1.130 40.104 39.000 -0.042 0.000 1.143 226 F HN 0.374 nan 8.300 nan 0.000 0.491 227 E N 3.862 123.901 120.200 -0.267 0.000 2.288 227 E HA 0.360 4.694 4.350 -0.027 0.000 0.268 227 E C -2.643 173.909 176.600 -0.081 0.000 0.885 227 E CA -2.345 53.877 56.400 -0.296 0.000 0.767 227 E CB 2.465 31.923 29.700 -0.404 0.000 1.220 227 E HN 0.205 nan 8.360 nan 0.000 0.427 228 P HA 0.041 nan 4.420 nan 0.000 0.274 228 P C -0.232 177.073 177.300 0.007 0.000 1.231 228 P CA 0.085 63.184 63.100 -0.002 0.000 0.790 228 P CB 1.166 32.867 31.700 0.003 0.000 0.951 229 A N 2.219 125.055 122.820 0.026 0.000 1.898 229 A HA 0.021 4.325 4.320 -0.027 0.000 0.214 229 A C 1.401 179.001 177.584 0.026 0.000 1.183 229 A CA 1.784 53.840 52.037 0.032 0.000 0.622 229 A CB -0.821 18.205 19.000 0.043 0.000 0.824 229 A HN 0.706 nan 8.150 nan 0.000 0.444 230 S N -1.961 113.754 115.700 0.025 0.000 2.786 230 S HA 0.503 4.957 4.470 -0.027 0.000 0.302 230 S C 0.055 174.664 174.600 0.015 0.000 1.080 230 S CA -0.334 57.878 58.200 0.020 0.000 0.925 230 S CB 0.883 64.096 63.200 0.022 0.000 1.325 230 S HN 0.085 nan 8.310 nan 0.000 0.576 231 E N 0.313 120.520 120.200 0.011 0.000 2.548 231 E HA 0.277 4.611 4.350 -0.027 0.000 0.206 231 E C 0.416 177.015 176.600 -0.000 0.000 1.005 231 E CA 0.039 56.444 56.400 0.008 0.000 0.951 231 E CB 0.075 29.782 29.700 0.011 0.000 1.035 231 E HN 0.719 nan 8.360 nan 0.000 0.470 232 K N 1.239 121.636 120.400 -0.005 0.000 2.414 232 K HA 0.245 4.549 4.320 -0.027 0.000 0.272 232 K C 1.256 177.832 176.600 -0.040 0.000 0.993 232 K CA 0.706 56.979 56.287 -0.024 0.000 0.964 232 K CB -0.593 31.892 32.500 -0.025 0.000 0.925 232 K HN 0.167 nan 8.250 nan 0.000 0.487 233 E N 1.472 121.635 120.200 -0.062 0.000 2.026 233 E HA -0.309 4.025 4.350 -0.027 0.000 0.206 233 E C 1.878 178.413 176.600 -0.109 0.000 1.028 233 E CA 2.270 58.625 56.400 -0.075 0.000 0.845 233 E CB -0.923 28.723 29.700 -0.090 0.000 0.772 233 E HN 0.919 nan 8.360 nan 0.000 0.462 234 E N 0.843 120.919 120.200 -0.207 0.000 2.136 234 E HA -0.314 4.020 4.350 -0.027 0.000 0.202 234 E C 1.700 178.221 176.600 -0.133 0.000 1.019 234 E CA 1.898 58.089 56.400 -0.348 0.000 0.819 234 E CB -0.566 28.692 29.700 -0.738 0.000 0.739 234 E HN 0.522 nan 8.360 nan 0.000 0.458 235 D N 1.004 121.378 120.400 -0.044 0.000 2.117 235 D HA -0.032 4.592 4.640 -0.027 0.000 0.198 235 D C 2.242 178.553 176.300 0.017 0.000 0.982 235 D CA 1.170 55.184 54.000 0.024 0.000 0.828 235 D CB -0.266 40.550 40.800 0.026 0.000 0.967 235 D HN 0.337 nan 8.370 nan 0.000 0.464 236 I N 0.636 121.208 120.570 0.004 0.000 2.315 236 I HA -0.186 3.968 4.170 -0.027 0.000 0.248 236 I C 2.245 178.383 176.117 0.034 0.000 1.117 236 I CA 0.859 62.172 61.300 0.020 0.000 1.404 236 I CB -0.184 37.827 38.000 0.019 0.000 1.071 236 I HN -0.075 nan 8.210 nan 0.000 0.419 237 R N 1.160 121.668 120.500 0.015 0.000 2.115 237 R HA -0.046 4.278 4.340 -0.027 0.000 0.230 237 R C 2.454 178.798 176.300 0.074 0.000 1.111 237 R CA 1.281 57.402 56.100 0.034 0.000 0.976 237 R CB -0.480 29.812 30.300 -0.013 0.000 0.870 237 R HN 0.355 nan 8.270 nan 0.000 0.445 238 A N 1.107 123.964 122.820 0.062 0.000 1.898 238 A HA -0.092 4.212 4.320 -0.027 0.000 0.216 238 A C 2.399 180.014 177.584 0.052 0.000 1.181 238 A CA 1.180 53.256 52.037 0.065 0.000 0.620 238 A CB -0.527 18.504 19.000 0.052 0.000 0.819 238 A HN 0.096 nan 8.150 nan 0.000 0.442 239 V N 0.204 120.143 119.914 0.042 0.000 2.332 239 V HA -0.288 3.816 4.120 -0.027 0.000 0.248 239 V C 2.699 178.849 176.094 0.093 0.000 1.055 239 V CA 2.287 64.616 62.300 0.047 0.000 1.038 239 V CB -0.762 31.096 31.823 0.058 0.000 0.651 239 V HN 0.519 nan 8.190 nan 0.000 0.450 240 R N -1.238 119.336 120.500 0.123 0.000 2.081 240 R HA -0.170 4.154 4.340 -0.027 0.000 0.235 240 R C 2.248 178.626 176.300 0.131 0.000 1.131 240 R CA 1.898 58.093 56.100 0.158 0.000 0.960 240 R CB -0.569 29.812 30.300 0.135 0.000 0.856 240 R HN 0.557 nan 8.270 nan 0.000 0.436 241 F N 1.366 121.312 119.950 -0.007 0.000 2.095 241 F HA -0.236 4.276 4.527 -0.027 0.000 0.298 241 F C 2.227 177.977 175.800 -0.083 0.000 1.104 241 F CA 1.481 59.450 58.000 -0.052 0.000 1.232 241 F CB -0.053 38.878 39.000 -0.114 0.000 0.987 241 F HN -0.117 nan 8.300 nan 0.000 0.475 242 M N -0.413 119.112 119.600 -0.125 0.000 2.159 242 M HA -0.183 4.281 4.480 -0.027 0.000 0.263 242 M C 2.231 178.294 176.300 -0.395 0.000 1.063 242 M CA 1.799 56.817 55.300 -0.469 0.000 1.110 242 M CB -1.861 30.089 32.600 -1.082 0.000 1.374 242 M HN 0.363 nan 8.290 nan 0.000 0.411 243 H N 0.427 119.395 119.070 -0.171 0.000 2.326 243 H HA -0.074 4.466 4.556 -0.027 0.000 0.301 243 H C 1.991 177.245 175.328 -0.124 0.000 1.081 243 H CA 2.094 58.169 56.048 0.046 0.000 1.334 243 H CB -0.045 29.862 29.762 0.242 0.000 1.385 243 H HN 0.429 nan 8.280 nan 0.000 0.504 244 Q N -1.346 118.314 119.800 -0.233 0.000 2.124 244 Q HA -0.137 4.187 4.340 -0.027 0.000 0.202 244 Q C 1.861 177.693 176.000 -0.279 0.000 0.977 244 Q CA 1.561 57.190 55.803 -0.289 0.000 0.850 244 Q CB -0.129 28.517 28.738 -0.154 0.000 0.901 244 Q HN 0.457 nan 8.270 nan 0.000 0.429 245 F N 0.842 120.463 119.950 -0.548 0.000 2.220 245 F HA 0.028 4.539 4.527 -0.026 0.000 0.290 245 F C 1.580 177.186 175.800 -0.324 0.000 1.080 245 F CA 1.164 58.914 58.000 -0.416 0.000 1.318 245 F CB -0.116 38.492 39.000 -0.653 0.000 1.063 245 F HN -0.079 nan 8.300 nan 0.000 0.498 246 N N -0.214 118.080 118.700 -0.677 0.000 2.376 246 N HA -0.042 4.682 4.740 -0.027 0.000 0.177 246 N C 0.117 175.215 175.510 -0.686 0.000 1.024 246 N CA 0.357 52.753 53.050 -1.090 0.000 0.893 246 N CB -0.033 38.059 38.487 -0.658 0.000 0.980 246 N HN 0.133 nan 8.380 nan 0.000 0.439 247 N N -0.656 117.811 118.700 -0.389 0.000 2.538 247 N HA 0.045 4.769 4.740 -0.027 0.000 0.292 247 N C 0.797 176.082 175.510 -0.375 0.000 1.262 247 N CA -0.422 52.457 53.050 -0.285 0.000 0.976 247 N CB -0.099 38.233 38.487 -0.257 0.000 1.161 247 N HN 0.086 nan 8.380 nan 0.000 0.598 248 Y N -0.734 119.453 120.300 -0.189 0.000 2.219 248 Y HA -0.075 4.459 4.550 -0.027 0.000 0.283 248 Y C -1.252 174.382 175.900 -0.442 0.000 1.191 248 Y CA 1.179 58.982 58.100 -0.495 0.000 1.199 248 Y CB -2.295 35.965 38.460 -0.333 0.000 0.972 248 Y HN 0.456 nan 8.280 nan 0.000 0.527 249 P HA -0.166 nan 4.420 nan 0.000 0.218 249 P C 1.878 179.070 177.300 -0.179 0.000 1.149 249 P CA 1.281 64.277 63.100 -0.173 0.000 0.817 249 P CB -0.122 31.462 31.700 -0.194 0.000 0.785 250 L N -1.649 119.436 121.223 -0.229 0.000 2.089 250 L HA -0.172 4.152 4.340 -0.027 0.000 0.213 250 L C 1.750 178.365 176.870 -0.426 0.000 1.079 250 L CA 2.075 56.763 54.840 -0.252 0.000 0.758 250 L CB -1.048 40.817 42.059 -0.323 0.000 0.891 250 L HN -0.104 nan 8.230 nan 0.000 0.433 251 F N -2.483 117.338 119.950 -0.214 0.000 2.559 251 F HA 0.141 4.652 4.527 -0.026 0.000 0.286 251 F C 2.016 177.642 175.800 -0.290 0.000 1.108 251 F CA 0.178 58.052 58.000 -0.209 0.000 1.436 251 F CB -0.159 38.736 39.000 -0.175 0.000 1.130 251 F HN -0.142 nan 8.300 nan 0.000 0.584 252 L N -0.325 120.726 121.223 -0.286 0.000 2.270 252 L HA -0.071 4.253 4.340 -0.027 0.000 0.210 252 L C 1.896 178.458 176.870 -0.513 0.000 1.104 252 L CA 0.755 55.340 54.840 -0.424 0.000 0.804 252 L CB -0.490 41.175 42.059 -0.656 0.000 0.937 252 L HN 0.160 nan 8.230 nan 0.000 0.450 253 N N 0.124 118.627 118.700 -0.328 0.000 2.058 253 N HA -0.144 4.580 4.740 -0.027 0.000 0.191 253 N C -0.952 174.527 175.510 -0.053 0.000 1.037 253 N CA 1.581 54.623 53.050 -0.012 0.000 0.848 253 N CB -0.558 38.004 38.487 0.126 0.000 1.021 253 N HN 0.047 nan 8.380 nan 0.000 0.422 254 P HA -0.133 nan 4.420 nan 0.000 0.214 254 P C 1.201 178.420 177.300 -0.135 0.000 1.163 254 P CA 1.244 64.216 63.100 -0.213 0.000 0.889 254 P CB 0.035 31.528 31.700 -0.346 0.000 0.790 255 I N -2.981 117.490 120.570 -0.165 0.000 2.226 255 I HA -0.272 3.882 4.170 -0.027 0.000 0.245 255 I C 2.103 178.031 176.117 -0.316 0.000 1.100 255 I CA 1.658 62.814 61.300 -0.241 0.000 1.374 255 I CB -0.454 37.352 38.000 -0.323 0.000 1.057 255 I HN -0.041 nan 8.210 nan 0.000 0.413 256 Y N -0.088 120.182 120.300 -0.051 0.000 2.389 256 Y HA 0.077 4.611 4.550 -0.027 0.000 0.292 256 Y C 2.313 178.256 175.900 0.072 0.000 1.117 256 Y CA 0.748 58.869 58.100 0.036 0.000 1.195 256 Y CB 0.015 38.545 38.460 0.116 0.000 1.076 256 Y HN -0.061 nan 8.280 nan 0.000 0.548 257 R N -1.185 119.439 120.500 0.206 0.000 2.373 257 R HA 0.274 4.598 4.340 -0.027 0.000 0.221 257 R C 1.054 177.399 176.300 0.075 0.000 0.893 257 R CA 0.596 56.790 56.100 0.157 0.000 1.049 257 R CB 0.660 31.080 30.300 0.201 0.000 1.119 257 R HN 0.298 nan 8.270 nan 0.000 0.535 258 G N 1.851 110.666 108.800 0.025 0.000 2.160 258 G HA2 -0.246 3.698 3.960 -0.027 0.000 0.244 258 G HA3 -0.246 3.698 3.960 -0.027 0.000 0.244 258 G C -0.489 174.408 174.900 -0.007 0.000 1.022 258 G CA 0.590 45.687 45.100 -0.005 0.000 0.741 258 G HN 0.364 nan 8.290 nan 0.000 0.508 259 D N -2.019 118.367 120.400 -0.024 0.000 2.639 259 D HA 0.499 5.123 4.640 -0.027 0.000 0.271 259 D C -0.202 176.030 176.300 -0.114 0.000 1.254 259 D CA -0.644 53.350 54.000 -0.010 0.000 0.810 259 D CB 0.692 41.551 40.800 0.098 0.000 1.351 259 D HN -0.054 nan 8.370 nan 0.000 0.427 260 Y N 0.389 120.738 120.300 0.081 0.000 2.357 260 Y HA 0.288 4.822 4.550 -0.027 0.000 0.340 260 Y C -1.391 174.521 175.900 0.020 0.000 1.260 260 Y CA -0.995 57.101 58.100 -0.007 0.000 1.425 260 Y CB -0.120 38.281 38.460 -0.097 0.000 1.326 260 Y HN 0.080 nan 8.280 nan 0.000 0.580 261 P HA -0.000 nan 4.420 nan 0.000 0.272 261 P C 0.669 178.032 177.300 0.104 0.000 1.223 261 P CA 0.019 63.190 63.100 0.118 0.000 0.784 261 P CB 0.833 32.576 31.700 0.071 0.000 0.923 262 E N 2.454 122.709 120.200 0.091 0.000 2.118 262 E HA -0.168 4.166 4.350 -0.027 0.000 0.195 262 E C 1.530 178.180 176.600 0.083 0.000 0.992 262 E CA 1.367 57.816 56.400 0.082 0.000 0.804 262 E CB -1.534 28.209 29.700 0.071 0.000 0.741 262 E HN 0.500 nan 8.360 nan 0.000 0.458 263 L N 0.090 121.369 121.223 0.093 0.000 2.240 263 L HA 0.066 4.390 4.340 -0.027 0.000 0.211 263 L C 2.824 179.810 176.870 0.194 0.000 1.106 263 L CA 0.719 55.652 54.840 0.156 0.000 0.793 263 L CB -0.244 41.941 42.059 0.210 0.000 0.927 263 L HN 0.185 nan 8.230 nan 0.000 0.446 264 V N 0.283 120.245 119.914 0.080 0.000 2.358 264 V HA -0.274 3.830 4.120 -0.027 0.000 0.246 264 V C 2.413 178.521 176.094 0.025 0.000 1.047 264 V CA 1.573 63.925 62.300 0.086 0.000 1.035 264 V CB -0.293 31.565 31.823 0.059 0.000 0.658 264 V HN 0.344 nan 8.190 nan 0.000 0.452 265 L N -0.392 120.832 121.223 0.002 0.000 2.083 265 L HA -0.208 4.116 4.340 -0.027 0.000 0.209 265 L C 2.622 179.446 176.870 -0.077 0.000 1.083 265 L CA 1.683 56.483 54.840 -0.066 0.000 0.752 265 L CB -0.580 41.489 42.059 0.016 0.000 0.899 265 L HN 0.417 nan 8.230 nan 0.000 0.433 266 E N -0.451 119.755 120.200 0.011 0.000 2.051 266 E HA -0.267 4.067 4.350 -0.027 0.000 0.192 266 E C 2.020 178.619 176.600 -0.002 0.000 0.991 266 E CA 1.471 57.876 56.400 0.009 0.000 0.799 266 E CB -0.178 29.558 29.700 0.059 0.000 0.748 266 E HN 0.379 nan 8.360 nan 0.000 0.449 267 F N 0.545 120.441 119.950 -0.089 0.000 2.186 267 F HA -0.044 4.467 4.527 -0.027 0.000 0.299 267 F C 1.668 177.277 175.800 -0.318 0.000 1.090 267 F CA 1.551 59.472 58.000 -0.132 0.000 1.307 267 F CB 0.110 39.156 39.000 0.076 0.000 1.019 267 F HN -0.084 nan 8.300 nan 0.000 0.489 268 A N -0.609 121.823 122.820 -0.646 0.000 2.628 268 A HA 0.255 4.559 4.320 -0.027 0.000 0.267 268 A C 1.920 178.887 177.584 -1.029 0.000 1.159 268 A CA -0.091 51.254 52.037 -1.153 0.000 0.972 268 A CB -0.551 17.592 19.000 -1.427 0.000 1.211 268 A HN 0.288 nan 8.150 nan 0.000 0.576 269 R N 0.848 120.934 120.500 -0.689 0.000 2.105 269 R HA -0.170 4.154 4.340 -0.027 0.000 0.239 269 R C 1.806 177.783 176.300 -0.538 0.000 1.135 269 R CA 1.845 57.645 56.100 -0.500 0.000 0.967 269 R CB -0.120 30.016 30.300 -0.273 0.000 0.861 269 R HN 0.640 nan 8.270 nan 0.000 0.442 270 E N -0.460 119.292 120.200 -0.746 0.000 2.204 270 E HA -0.198 4.136 4.350 -0.027 0.000 0.195 270 E C 0.787 176.983 176.600 -0.673 0.000 0.990 270 E CA 1.022 57.011 56.400 -0.684 0.000 0.821 270 E CB 0.071 29.302 29.700 -0.781 0.000 0.750 270 E HN 0.481 nan 8.360 nan 0.000 0.477 271 Y N -0.122 119.776 120.300 -0.671 0.000 2.510 271 Y HA 0.230 4.764 4.550 -0.027 0.000 0.273 271 Y C 0.927 176.600 175.900 -0.379 0.000 1.119 271 Y CA -0.056 57.607 58.100 -0.727 0.000 1.286 271 Y CB -0.053 37.889 38.460 -0.862 0.000 1.061 271 Y HN -0.086 nan 8.280 nan 0.000 0.542 272 L N 2.802 123.837 121.223 -0.314 0.000 2.436 272 L HA 0.231 4.555 4.340 -0.027 0.000 0.265 272 L C -1.948 174.867 176.870 -0.091 0.000 1.168 272 L CA -2.056 52.630 54.840 -0.257 0.000 0.815 272 L CB 0.205 41.941 42.059 -0.538 0.000 1.109 272 L HN -0.100 nan 8.230 nan 0.000 0.462 273 P HA 0.106 nan 4.420 nan 0.000 0.269 273 P C -0.449 176.890 177.300 0.065 0.000 1.209 273 P CA -0.119 62.991 63.100 0.017 0.000 0.776 273 P CB 0.252 31.956 31.700 0.006 0.000 0.876 274 E N 1.243 121.470 120.200 0.046 0.000 2.373 274 E HA 0.087 4.421 4.350 -0.027 0.000 0.267 274 E C 0.589 177.196 176.600 0.011 0.000 1.032 274 E CA 0.052 56.473 56.400 0.035 0.000 0.889 274 E CB -1.027 nan 29.700 nan 0.000 0.984 274 E HN 0.606 nan 8.360 nan 0.000 0.425 275 N N -0.828 117.846 118.700 -0.044 0.000 2.850 275 N HA -0.351 4.373 4.740 -0.027 0.000 0.249 275 N C 0.882 176.312 175.510 -0.133 0.000 1.060 275 N CA 1.032 54.018 53.050 -0.106 0.000 0.825 275 N CB -2.097 36.360 38.487 -0.051 0.000 1.132 275 N HN 0.894 nan 8.380 nan 0.000 0.564 276 Y N 0.116 120.360 120.300 -0.093 0.000 2.256 276 Y HA -0.108 4.426 4.550 -0.027 0.000 0.288 276 Y C 2.003 177.924 175.900 0.035 0.000 1.155 276 Y CA 1.351 59.338 58.100 -0.189 0.000 1.203 276 Y CB -0.252 37.941 38.460 -0.445 0.000 0.980 276 Y HN 0.101 nan 8.280 nan 0.000 0.530 277 K N 0.417 120.245 120.400 -0.954 0.000 2.280 277 K HA -0.157 4.147 4.320 -0.027 0.000 0.202 277 K C 0.970 177.461 176.600 -0.182 0.000 1.047 277 K CA 1.302 57.250 56.287 -0.566 0.000 0.942 277 K CB -0.195 31.916 32.500 -0.648 0.000 0.739 277 K HN 0.417 nan 8.250 nan 0.000 0.457 278 D N 1.083 121.408 120.400 -0.125 0.000 2.263 278 D HA -0.145 4.479 4.640 -0.027 0.000 0.208 278 D C 0.949 177.260 176.300 0.018 0.000 0.971 278 D CA 1.021 54.996 54.000 -0.040 0.000 0.867 278 D CB -0.045 40.741 40.800 -0.023 0.000 0.929 278 D HN 0.230 nan 8.370 nan 0.000 0.492 279 D N -0.549 119.906 120.400 0.092 0.000 2.348 279 D HA 0.010 4.634 4.640 -0.027 0.000 0.211 279 D C 1.954 178.291 176.300 0.062 0.000 0.998 279 D CA 0.034 54.100 54.000 0.110 0.000 0.873 279 D CB 0.138 41.067 40.800 0.214 0.000 0.925 279 D HN 0.135 nan 8.370 nan 0.000 0.524 280 M N 0.934 120.570 119.600 0.061 0.000 2.159 280 M HA -0.111 4.353 4.480 -0.027 0.000 0.263 280 M C 2.314 178.613 176.300 -0.003 0.000 1.063 280 M CA 0.962 56.276 55.300 0.025 0.000 1.110 280 M CB -0.863 31.746 32.600 0.015 0.000 1.374 280 M HN 0.012 nan 8.290 nan 0.000 0.411 281 S N -0.112 115.586 115.700 -0.003 0.000 2.402 281 S HA -0.134 4.320 4.470 -0.027 0.000 0.229 281 S C 1.601 176.195 174.600 -0.010 0.000 1.021 281 S CA 1.233 59.428 58.200 -0.007 0.000 0.974 281 S CB -0.287 62.909 63.200 -0.007 0.000 0.800 281 S HN 0.456 nan 8.310 nan 0.000 0.484 282 E N 1.338 121.534 120.200 -0.008 0.000 2.158 282 E HA 0.203 4.537 4.350 -0.027 0.000 0.191 282 E C 1.819 178.408 176.600 -0.018 0.000 0.982 282 E CA 0.815 57.207 56.400 -0.013 0.000 0.823 282 E CB -0.397 29.297 29.700 -0.010 0.000 0.766 282 E HN 0.573 nan 8.360 nan 0.000 0.468 283 I N 1.200 121.761 120.570 -0.016 0.000 2.567 283 I HA -0.248 3.906 4.170 -0.027 0.000 0.257 283 I C 1.731 177.840 176.117 -0.013 0.000 1.184 283 I CA 1.020 62.316 61.300 -0.006 0.000 1.451 283 I CB -0.108 37.875 38.000 -0.029 0.000 1.089 283 I HN 0.128 nan 8.210 nan 0.000 0.441 284 Q N 0.541 120.321 119.800 -0.033 0.000 2.482 284 Q HA -0.075 4.249 4.340 -0.027 0.000 0.209 284 Q C 0.390 176.355 176.000 -0.058 0.000 0.961 284 Q CA -0.038 55.731 55.803 -0.057 0.000 0.945 284 Q CB -0.107 28.610 28.738 -0.035 0.000 1.012 284 Q HN 0.290 nan 8.270 nan 0.000 0.515 285 E N 2.034 122.207 120.200 -0.045 0.000 3.056 285 E HA -0.134 4.200 4.350 -0.027 0.000 0.264 285 E C -0.597 175.967 176.600 -0.060 0.000 0.899 285 E CA 0.508 56.877 56.400 -0.052 0.000 0.966 285 E CB 0.403 30.056 29.700 -0.077 0.000 0.913 285 E HN -0.161 nan 8.360 nan 0.000 0.522 286 K N 5.714 126.089 120.400 -0.042 0.000 2.322 286 K HA 0.290 4.594 4.320 -0.027 0.000 0.283 286 K C 0.190 176.773 176.600 -0.029 0.000 1.042 286 K CA -0.117 56.152 56.287 -0.030 0.000 0.958 286 K CB -0.497 32.011 32.500 0.013 0.000 0.984 286 K HN 0.506 nan 8.250 nan 0.000 0.473 287 I N -0.081 120.468 120.570 -0.035 0.000 2.822 287 I HA 0.539 4.693 4.170 -0.027 0.000 0.312 287 I C 0.349 176.486 176.117 0.033 0.000 1.011 287 I CA -0.705 60.572 61.300 -0.039 0.000 1.105 287 I CB 2.102 40.061 38.000 -0.069 0.000 1.291 287 I HN 0.552 nan 8.210 nan 0.000 0.474 288 D N 1.942 122.357 120.400 0.025 0.000 2.324 288 D HA 0.159 4.783 4.640 -0.027 0.000 0.212 288 D C -0.070 176.433 176.300 0.338 0.000 0.984 288 D CA 1.252 55.366 54.000 0.189 0.000 0.885 288 D CB 0.509 41.471 40.800 0.269 0.000 0.996 288 D HN 0.541 nan 8.370 nan 0.000 0.505 289 F N -1.014 119.031 119.950 0.158 0.000 2.662 289 F HA 0.620 5.132 4.527 -0.025 0.000 0.312 289 F C -1.284 174.629 175.800 0.188 0.000 1.113 289 F CA -1.425 56.704 58.000 0.215 0.000 0.951 289 F CB 1.202 40.419 39.000 0.361 0.000 1.344 289 F HN -0.411 nan 8.300 nan 0.000 0.462 290 V N 1.428 121.572 119.914 0.383 0.000 2.448 290 V HA 0.740 4.844 4.120 -0.027 0.000 0.295 290 V C 0.211 176.536 176.094 0.384 0.000 1.025 290 V CA -0.576 61.888 62.300 0.273 0.000 0.859 290 V CB 1.519 33.503 31.823 0.268 0.000 0.988 290 V HN 1.154 nan 8.190 nan 0.000 0.431 291 G N 5.166 114.116 108.800 0.250 0.000 2.325 291 G HA2 0.623 4.567 3.960 -0.027 0.000 0.298 291 G HA3 0.623 4.567 3.960 -0.027 0.000 0.298 291 G C -0.827 174.177 174.900 0.173 0.000 1.134 291 G CA -0.377 44.856 45.100 0.222 0.000 0.876 291 G HN 0.571 nan 8.290 nan 0.000 0.452 292 L N 2.625 123.969 121.223 0.201 0.000 2.329 292 L HA 0.427 4.751 4.340 -0.027 0.000 0.279 292 L C -0.613 176.345 176.870 0.146 0.000 1.014 292 L CA -1.191 53.778 54.840 0.215 0.000 0.814 292 L CB 1.973 44.174 42.059 0.236 0.000 1.257 292 L HN 0.366 nan 8.230 nan 0.000 0.424 293 N N 1.850 120.619 118.700 0.116 0.000 2.417 293 N HA 0.530 5.254 4.740 -0.027 0.000 0.300 293 N C -1.459 174.077 175.510 0.043 0.000 1.102 293 N CA -0.350 52.692 53.050 -0.015 0.000 0.886 293 N CB 2.090 40.524 38.487 -0.088 0.000 1.203 293 N HN 0.432 nan 8.380 nan 0.000 0.496 294 Y N 1.031 121.174 120.300 -0.261 0.000 2.482 294 Y HA 0.353 4.886 4.550 -0.027 0.000 0.334 294 Y C -1.138 174.599 175.900 -0.271 0.000 1.091 294 Y CA -0.516 57.500 58.100 -0.139 0.000 1.027 294 Y CB 0.784 39.295 38.460 0.084 0.000 1.306 294 Y HN 0.572 nan 8.280 nan 0.000 0.446 295 Y N 1.674 121.474 120.300 -0.832 0.000 2.619 295 Y HA 0.428 4.962 4.550 -0.027 0.000 0.273 295 Y C 0.626 176.142 175.900 -0.639 0.000 1.175 295 Y CA 0.443 58.262 58.100 -0.469 0.000 1.157 295 Y CB 1.048 39.399 38.460 -0.182 0.000 1.329 295 Y HN 0.491 nan 8.280 nan 0.000 0.503 296 S N -0.900 114.294 115.700 -0.844 0.000 2.588 296 S HA 0.729 5.183 4.470 -0.027 0.000 0.269 296 S C -0.772 173.653 174.600 -0.292 0.000 1.157 296 S CA -0.196 57.791 58.200 -0.354 0.000 0.824 296 S CB 1.243 64.248 63.200 -0.325 0.000 1.126 296 S HN 0.352 nan 8.310 nan 0.000 0.464 297 G N 1.081 109.729 108.800 -0.254 0.000 2.454 297 G HA2 0.717 4.661 3.960 -0.027 0.000 0.329 297 G HA3 0.717 4.661 3.960 -0.027 0.000 0.329 297 G C -1.657 172.871 174.900 -0.620 0.000 1.177 297 G CA -0.405 44.541 45.100 -0.257 0.000 0.951 297 G HN 0.696 nan 8.290 nan 0.000 0.485 298 H N 0.301 119.307 119.070 -0.106 0.000 2.856 298 H HA 0.271 4.811 4.556 -0.026 0.000 0.355 298 H C -1.178 174.250 175.328 0.167 0.000 1.079 298 H CA -0.588 55.529 56.048 0.116 0.000 1.240 298 H CB 2.480 32.477 29.762 0.392 0.000 1.701 298 H HN 0.331 nan 8.280 nan 0.000 0.527 299 L N 4.069 125.450 121.223 0.264 0.000 2.290 299 L HA 0.305 4.629 4.340 -0.027 0.000 0.284 299 L C -0.124 176.895 176.870 0.249 0.000 1.078 299 L CA -0.265 54.682 54.840 0.180 0.000 0.815 299 L CB 0.727 42.856 42.059 0.117 0.000 1.162 299 L HN 0.487 nan 8.230 nan 0.000 0.435 300 V N 3.644 123.648 119.914 0.149 0.000 2.962 300 V HA 0.804 4.908 4.120 -0.027 0.000 0.313 300 V C -1.185 174.922 176.094 0.021 0.000 1.099 300 V CA -0.744 61.590 62.300 0.057 0.000 0.971 300 V CB 2.024 33.832 31.823 -0.024 0.000 1.028 300 V HN 0.898 nan 8.190 nan 0.000 0.430 301 K N 3.591 123.983 120.400 -0.014 0.000 2.477 301 K HA 0.495 4.799 4.320 -0.027 0.000 0.255 301 K C -1.242 175.373 176.600 0.024 0.000 0.952 301 K CA -0.642 55.661 56.287 0.027 0.000 0.826 301 K CB 2.407 34.928 32.500 0.036 0.000 1.331 301 K HN 0.768 nan 8.250 nan 0.000 0.437 302 F N 2.477 122.375 119.950 -0.087 0.000 2.607 302 F HA 0.115 4.626 4.527 -0.027 0.000 0.374 302 F C -0.310 175.434 175.800 -0.093 0.000 1.104 302 F CA 0.908 58.846 58.000 -0.103 0.000 1.296 302 F CB 0.537 39.491 39.000 -0.078 0.000 1.085 302 F HN 0.684 nan 8.300 nan 0.000 0.584 303 D N 8.110 128.110 120.400 -0.666 0.000 2.616 303 D HA 0.267 4.891 4.640 -0.027 0.000 0.238 303 D C -2.339 173.542 176.300 -0.697 0.000 1.354 303 D CA -1.922 51.760 54.000 -0.530 0.000 0.970 303 D CB 2.059 42.693 40.800 -0.278 0.000 1.369 303 D HN 0.203 nan 8.370 nan 0.000 0.585 304 P HA 0.081 nan 4.420 nan 0.000 0.237 304 P C 0.316 177.459 177.300 -0.261 0.000 1.178 304 P CA 0.356 63.157 63.100 -0.498 0.000 0.766 304 P CB 0.653 32.163 31.700 -0.315 0.000 0.876 305 D N -0.262 120.010 120.400 -0.213 0.000 2.348 305 D HA 0.120 4.744 4.640 -0.027 0.000 0.211 305 D C 0.919 177.142 176.300 -0.128 0.000 0.998 305 D CA 0.280 54.201 54.000 -0.132 0.000 0.873 305 D CB 0.001 40.745 40.800 -0.094 0.000 0.925 305 D HN 0.110 nan 8.370 nan 0.000 0.524 306 A N 1.863 124.572 122.820 -0.184 0.000 2.310 306 A HA 0.489 4.793 4.320 -0.027 0.000 0.299 306 A C -2.321 175.169 177.584 -0.157 0.000 1.147 306 A CA -1.272 50.668 52.037 -0.162 0.000 0.818 306 A CB 0.484 19.364 19.000 -0.200 0.000 1.096 306 A HN -0.126 nan 8.150 nan 0.000 0.495 307 P HA 0.271 nan 4.420 nan 0.000 0.267 307 P C 0.564 177.774 177.300 -0.150 0.000 1.205 307 P CA 1.381 64.457 63.100 -0.040 0.000 0.765 307 P CB 1.280 33.004 31.700 0.041 0.000 0.828 308 A N 3.421 126.100 122.820 -0.236 0.000 3.737 308 A HA -0.249 4.055 4.320 -0.027 0.000 0.260 308 A C 0.944 178.114 177.584 -0.690 0.000 1.021 308 A CA 1.284 52.874 52.037 -0.745 0.000 1.356 308 A CB -2.409 nan 19.000 nan 0.000 1.043 308 A HN 0.554 nan 8.150 nan 0.000 0.877 309 K N -2.695 117.444 120.400 -0.434 0.000 3.129 309 K HA -0.184 4.120 4.320 -0.027 0.000 0.273 309 K C -0.274 176.053 176.600 -0.455 0.000 1.123 309 K CA 1.184 57.195 56.287 -0.460 0.000 0.800 309 K CB -2.645 29.615 32.500 -0.400 0.000 1.238 309 K HN 1.331 nan 8.250 nan 0.000 0.492 310 V N 0.011 119.688 119.914 -0.395 0.000 2.888 310 V HA 0.441 4.545 4.120 -0.027 0.000 0.309 310 V C -0.110 175.781 176.094 -0.338 0.000 1.114 310 V CA -0.785 61.308 62.300 -0.345 0.000 0.940 310 V CB 2.384 33.992 31.823 -0.359 0.000 1.021 310 V HN 0.193 nan 8.190 nan 0.000 0.426 311 S N 2.346 117.863 115.700 -0.306 0.000 2.542 311 S HA 0.822 5.276 4.470 -0.027 0.000 0.293 311 S C -0.927 173.500 174.600 -0.287 0.000 1.089 311 S CA -0.402 57.649 58.200 -0.248 0.000 0.961 311 S CB 1.367 64.502 63.200 -0.109 0.000 1.062 311 S HN 0.422 nan 8.310 nan 0.000 0.483 312 F N 1.148 121.117 119.950 0.033 0.000 2.370 312 F HA 0.558 5.069 4.527 -0.027 0.000 0.324 312 F C 0.256 176.099 175.800 0.071 0.000 1.116 312 F CA -0.674 57.375 58.000 0.081 0.000 1.123 312 F CB 0.710 39.784 39.000 0.122 0.000 1.238 312 F HN 0.105 nan 8.300 nan 0.000 0.536 313 V N 1.410 121.495 119.914 0.285 0.000 2.483 313 V HA 0.206 4.310 4.120 -0.027 0.000 0.297 313 V C -0.212 175.985 176.094 0.171 0.000 1.027 313 V CA -1.107 61.298 62.300 0.175 0.000 0.855 313 V CB 1.431 33.324 31.823 0.117 0.000 0.995 313 V HN 0.702 nan 8.190 nan 0.000 0.424 314 E N 3.753 124.036 120.200 0.137 0.000 2.413 314 E HA 0.269 4.603 4.350 -0.027 0.000 0.263 314 E C -0.103 176.550 176.600 0.088 0.000 1.015 314 E CA 0.057 56.523 56.400 0.111 0.000 0.916 314 E CB 0.812 30.567 29.700 0.091 0.000 0.947 314 E HN 0.483 nan 8.360 nan 0.000 0.440 315 R N 2.035 122.582 120.500 0.079 0.000 2.873 315 R HA 0.099 4.423 4.340 -0.027 0.000 0.264 315 R C 0.281 176.617 176.300 0.061 0.000 1.026 315 R CA -0.814 55.324 56.100 0.065 0.000 1.002 315 R CB 1.027 31.362 30.300 0.059 0.000 1.174 315 R HN 0.619 nan 8.270 nan 0.000 0.488 316 D N 1.006 121.439 120.400 0.055 0.000 1.998 316 D HA -0.137 4.487 4.640 -0.027 0.000 0.267 316 D C -0.177 176.161 176.300 0.063 0.000 1.246 316 D CA 1.200 55.233 54.000 0.054 0.000 1.065 316 D CB -0.064 40.766 40.800 0.048 0.000 1.749 316 D HN 0.230 nan 8.370 nan 0.000 0.599 317 L N -1.071 120.191 121.223 0.066 0.000 1.129 317 L HA -0.187 4.137 4.340 -0.027 0.000 0.369 317 L C -2.046 174.880 176.870 0.094 0.000 1.005 317 L CA 0.324 55.212 54.840 0.081 0.000 1.201 317 L CB -1.391 40.719 42.059 0.084 0.000 0.072 317 L HN 0.358 nan 8.230 nan 0.000 0.259 318 P HA 0.212 nan 4.420 nan 0.000 0.271 318 P C -0.846 176.552 177.300 0.164 0.000 1.216 318 P CA -0.143 63.039 63.100 0.136 0.000 0.776 318 P CB 0.814 32.608 31.700 0.156 0.000 0.881 319 K N 0.442 120.935 120.400 0.154 0.000 2.328 319 K HA 0.456 4.760 4.320 -0.027 0.000 0.246 319 K C 0.684 177.346 176.600 0.103 0.000 0.955 319 K CA -0.617 55.746 56.287 0.127 0.000 0.817 319 K CB 1.591 34.140 32.500 0.082 0.000 1.208 319 K HN 0.475 nan 8.250 nan 0.000 0.432 320 T N -1.708 112.817 114.554 -0.050 0.000 2.793 320 T HA 0.257 4.591 4.350 -0.027 0.000 0.299 320 T C 1.270 175.759 174.700 -0.351 0.000 1.038 320 T CA -0.090 61.771 62.100 -0.398 0.000 0.948 320 T CB 0.883 69.291 68.868 -0.765 0.000 1.231 320 T HN 0.525 nan 8.240 nan 0.000 0.538 321 A N 0.005 122.523 122.820 -0.504 0.000 2.121 321 A HA 0.063 4.367 4.320 -0.027 0.000 0.218 321 A C 2.254 179.581 177.584 -0.428 0.000 1.154 321 A CA 0.853 52.677 52.037 -0.355 0.000 0.679 321 A CB -0.877 17.927 19.000 -0.326 0.000 0.795 321 A HN 0.750 nan 8.150 nan 0.000 0.458 322 M N -1.500 117.680 119.600 -0.699 0.000 2.562 322 M HA 0.104 4.568 4.480 -0.027 0.000 0.257 322 M C 1.541 177.539 176.300 -0.502 0.000 1.099 322 M CA 1.042 55.825 55.300 -0.861 0.000 1.099 322 M CB -1.112 30.258 32.600 -2.050 0.000 1.427 322 M HN 0.784 nan 8.290 nan 0.000 0.489 323 G N -0.319 108.312 108.800 -0.282 0.000 2.141 323 G HA2 -0.185 3.759 3.960 -0.027 0.000 0.242 323 G HA3 -0.185 3.759 3.960 -0.027 0.000 0.242 323 G C -0.624 174.365 174.900 0.148 0.000 0.982 323 G CA -0.362 44.718 45.100 -0.033 0.000 0.662 323 G HN 0.399 nan 8.290 nan 0.000 0.527 324 W N 1.947 123.210 121.300 -0.063 0.000 2.322 324 W HA 0.565 5.208 4.660 -0.028 0.000 0.307 324 W C 0.600 177.098 176.519 -0.035 0.000 1.220 324 W CA -1.607 55.702 57.345 -0.061 0.000 1.210 324 W CB 0.231 29.649 29.460 -0.069 0.000 1.223 324 W HN 0.248 nan 8.180 nan 0.000 0.511 325 E N 3.253 123.533 120.200 0.134 0.000 2.324 325 E HA 0.140 4.474 4.350 -0.027 0.000 0.271 325 E C -0.049 176.657 176.600 0.178 0.000 1.028 325 E CA -0.146 56.318 56.400 0.107 0.000 0.890 325 E CB 1.011 30.724 29.700 0.021 0.000 1.004 325 E HN 0.249 nan 8.360 nan 0.000 0.431 326 I N 3.775 124.497 120.570 0.254 0.000 2.294 326 I HA 0.048 4.202 4.170 -0.027 0.000 0.295 326 I C -0.476 175.811 176.117 0.282 0.000 1.098 326 I CA -0.327 61.197 61.300 0.374 0.000 1.277 326 I CB 0.265 38.523 38.000 0.430 0.000 1.434 326 I HN 0.230 nan 8.210 nan 0.000 0.498 327 V N 8.449 128.562 119.914 0.332 0.000 2.315 327 V HA 0.189 4.293 4.120 -0.027 0.000 0.265 327 V C -1.781 174.492 176.094 0.298 0.000 1.019 327 V CA -0.979 61.491 62.300 0.284 0.000 0.824 327 V CB 1.041 33.059 31.823 0.324 0.000 1.072 327 V HN 0.527 nan 8.190 nan 0.000 0.448 328 P HA -0.145 nan 4.420 nan 0.000 0.220 328 P C 1.587 178.814 177.300 -0.122 0.000 1.148 328 P CA 0.875 63.758 63.100 -0.362 0.000 0.803 328 P CB 0.287 31.599 31.700 -0.647 0.000 0.782 329 E N -0.038 120.138 120.200 -0.041 0.000 2.401 329 E HA -0.101 4.233 4.350 -0.027 0.000 0.199 329 E C 1.920 178.409 176.600 -0.185 0.000 1.023 329 E CA 1.397 57.770 56.400 -0.044 0.000 0.859 329 E CB -1.340 28.355 29.700 -0.007 0.000 0.780 329 E HN 0.210 nan 8.360 nan 0.000 0.523 330 G N 1.991 110.632 108.800 -0.266 0.000 2.408 330 G HA2 -0.203 3.741 3.960 -0.027 0.000 0.217 330 G HA3 -0.203 3.741 3.960 -0.027 0.000 0.217 330 G C 1.585 176.020 174.900 -0.775 0.000 1.150 330 G CA 0.577 45.323 45.100 -0.589 0.000 0.776 330 G HN 0.338 nan 8.290 nan 0.000 0.542 331 I N -0.631 119.441 120.570 -0.830 0.000 2.493 331 I HA -0.087 4.067 4.170 -0.027 0.000 0.254 331 I C 2.353 178.421 176.117 -0.081 0.000 1.160 331 I CA 0.978 62.003 61.300 -0.458 0.000 1.445 331 I CB 0.018 38.020 38.000 0.002 0.000 1.086 331 I HN 0.362 nan 8.210 nan 0.000 0.433 332 Y N 0.025 120.243 120.300 -0.138 0.000 2.176 332 Y HA -0.277 4.257 4.550 -0.026 0.000 0.291 332 Y C 2.219 178.082 175.900 -0.063 0.000 1.122 332 Y CA 1.609 59.673 58.100 -0.061 0.000 1.128 332 Y CB -0.951 37.481 38.460 -0.046 0.000 1.005 332 Y HN 0.310 nan 8.280 nan 0.000 0.509 333 W N 0.779 121.840 121.300 -0.399 0.000 2.321 333 W HA -0.274 4.369 4.660 -0.028 0.000 0.306 333 W C 2.021 178.357 176.519 -0.306 0.000 1.217 333 W CA 2.130 59.197 57.345 -0.463 0.000 1.257 333 W CB -0.383 28.727 29.460 -0.582 0.000 1.145 333 W HN 0.157 nan 8.180 nan 0.000 0.509 334 I N 0.475 121.038 120.570 -0.012 0.000 2.439 334 I HA -0.193 3.961 4.170 -0.027 0.000 0.251 334 I C 2.194 178.252 176.117 -0.098 0.000 1.139 334 I CA 1.367 62.693 61.300 0.043 0.000 1.438 334 I CB -1.154 37.009 38.000 0.271 0.000 1.085 334 I HN 0.103 nan 8.210 nan 0.000 0.427 335 L N -0.184 120.952 121.223 -0.146 0.000 2.072 335 L HA -0.191 4.133 4.340 -0.027 0.000 0.205 335 L C 2.523 179.232 176.870 -0.268 0.000 1.079 335 L CA 0.962 55.714 54.840 -0.148 0.000 0.752 335 L CB -0.596 41.419 42.059 -0.073 0.000 0.906 335 L HN 0.028 nan 8.230 nan 0.000 0.436 336 K N 0.361 120.495 120.400 -0.443 0.000 1.991 336 K HA -0.166 4.138 4.320 -0.027 0.000 0.212 336 K C 2.090 178.436 176.600 -0.423 0.000 1.049 336 K CA 1.361 57.357 56.287 -0.486 0.000 0.932 336 K CB -0.431 31.657 32.500 -0.686 0.000 0.717 336 K HN 0.087 nan 8.250 nan 0.000 0.441 337 K N 0.738 120.802 120.400 -0.560 0.000 2.063 337 K HA -0.101 4.202 4.320 -0.027 0.000 0.208 337 K C 2.151 178.623 176.600 -0.214 0.000 1.048 337 K CA 0.788 56.781 56.287 -0.491 0.000 0.928 337 K CB -0.645 31.342 32.500 -0.855 0.000 0.713 337 K HN -0.006 nan 8.250 nan 0.000 0.442 338 V N 1.770 121.542 119.914 -0.235 0.000 2.407 338 V HA -0.266 3.838 4.120 -0.027 0.000 0.248 338 V C 2.514 178.463 176.094 -0.242 0.000 1.055 338 V CA 2.174 64.246 62.300 -0.380 0.000 1.049 338 V CB -0.230 31.246 31.823 -0.578 0.000 0.662 338 V HN 0.359 nan 8.190 nan 0.000 0.455 339 K N 0.245 120.516 120.400 -0.215 0.000 2.062 339 K HA -0.215 4.089 4.320 -0.027 0.000 0.205 339 K C 2.143 178.631 176.600 -0.188 0.000 1.051 339 K CA 2.074 58.254 56.287 -0.178 0.000 0.941 339 K CB -0.412 31.994 32.500 -0.157 0.000 0.719 339 K HN 0.606 nan 8.250 nan 0.000 0.440 340 E N 0.413 120.489 120.200 -0.206 0.000 2.110 340 E HA -0.221 4.113 4.350 -0.027 0.000 0.193 340 E C 1.539 177.999 176.600 -0.234 0.000 0.988 340 E CA 1.433 57.714 56.400 -0.198 0.000 0.804 340 E CB 0.095 29.671 29.700 -0.206 0.000 0.745 340 E HN 0.487 nan 8.360 nan 0.000 0.458 341 E N -1.347 118.677 120.200 -0.293 0.000 2.086 341 E HA -0.088 4.246 4.350 -0.027 0.000 0.190 341 E C 0.973 177.095 176.600 -0.797 0.000 0.975 341 E CA 0.878 56.956 56.400 -0.538 0.000 0.813 341 E CB 0.242 29.613 29.700 -0.547 0.000 0.768 341 E HN 0.371 nan 8.360 nan 0.000 0.457 342 Y N -1.044 119.131 120.300 -0.209 0.000 2.448 342 Y HA 0.220 4.753 4.550 -0.027 0.000 0.257 342 Y C 0.160 175.749 175.900 -0.518 0.000 1.089 342 Y CA -0.536 57.308 58.100 -0.427 0.000 1.245 342 Y CB 0.385 38.529 38.460 -0.527 0.000 1.282 342 Y HN -0.124 nan 8.280 nan 0.000 0.529 343 N N 1.500 120.062 118.700 -0.230 0.000 2.686 343 N HA -0.133 4.591 4.740 -0.027 0.000 0.261 343 N C -2.828 172.583 175.510 -0.165 0.000 1.001 343 N CA 0.149 53.092 53.050 -0.179 0.000 0.764 343 N CB -0.328 38.073 38.487 -0.143 0.000 0.898 343 N HN 0.161 nan 8.380 nan 0.000 0.544 344 P HA 0.109 nan 4.420 nan 0.000 0.269 344 P C -1.774 175.553 177.300 0.046 0.000 1.215 344 P CA -0.995 62.106 63.100 0.002 0.000 0.780 344 P CB 0.522 32.276 31.700 0.090 0.000 0.898 345 P HA -0.002 nan 4.420 nan 0.000 0.220 345 P C 0.072 177.424 177.300 0.086 0.000 1.152 345 P CA 1.373 64.526 63.100 0.088 0.000 0.812 345 P CB 0.560 32.331 31.700 0.119 0.000 0.792 346 E N -1.101 119.184 120.200 0.141 0.000 2.340 346 E HA 0.504 4.838 4.350 -0.027 0.000 0.273 346 E C -1.344 175.349 176.600 0.154 0.000 0.891 346 E CA -0.937 55.528 56.400 0.108 0.000 0.757 346 E CB 2.955 32.763 29.700 0.179 0.000 1.231 346 E HN -0.311 nan 8.360 nan 0.000 0.439 347 V N 2.287 122.209 119.914 0.014 0.000 2.735 347 V HA 0.470 4.574 4.120 -0.027 0.000 0.310 347 V C -1.358 174.670 176.094 -0.111 0.000 1.061 347 V CA -0.857 61.489 62.300 0.076 0.000 0.913 347 V CB 1.208 33.058 31.823 0.044 0.000 1.005 347 V HN 0.591 nan 8.190 nan 0.000 0.428 348 Y N 2.590 122.962 120.300 0.120 0.000 2.499 348 Y HA 0.579 5.113 4.550 -0.027 0.000 0.347 348 Y C -0.003 175.967 175.900 0.116 0.000 0.987 348 Y CA -1.073 57.065 58.100 0.065 0.000 1.044 348 Y CB 1.866 40.327 38.460 0.002 0.000 1.245 348 Y HN 0.346 nan 8.280 nan 0.000 0.461 349 I N 2.804 123.553 120.570 0.298 0.000 2.337 349 I HA 0.073 4.227 4.170 -0.027 0.000 0.291 349 I C 0.961 177.188 176.117 0.184 0.000 1.046 349 I CA 0.137 61.573 61.300 0.225 0.000 1.324 349 I CB 0.889 39.043 38.000 0.256 0.000 1.409 349 I HN 0.822 nan 8.210 nan 0.000 0.494 350 T N 2.249 116.846 114.554 0.073 0.000 3.044 350 T HA 0.260 4.594 4.350 -0.027 0.000 0.250 350 T C 0.577 175.240 174.700 -0.062 0.000 1.081 350 T CA 0.029 62.073 62.100 -0.094 0.000 1.040 350 T CB 0.564 69.330 68.868 -0.169 0.000 0.962 350 T HN 0.543 nan 8.240 nan 0.000 0.506 351 E N 0.768 120.945 120.200 -0.038 0.000 2.321 351 E HA 0.537 4.871 4.350 -0.027 0.000 0.281 351 E C -1.749 174.768 176.600 -0.139 0.000 0.910 351 E CA -0.676 55.711 56.400 -0.021 0.000 0.770 351 E CB 1.931 31.544 29.700 -0.146 0.000 1.225 351 E HN 0.208 nan 8.360 nan 0.000 0.417 352 N N 1.390 120.087 118.700 -0.005 0.000 2.431 352 N HA 0.673 5.397 4.740 -0.027 0.000 0.275 352 N C -1.296 174.481 175.510 0.445 0.000 1.091 352 N CA -0.092 53.021 53.050 0.105 0.000 0.922 352 N CB 2.100 40.694 38.487 0.178 0.000 1.666 352 N HN 0.635 nan 8.380 nan 0.000 0.484 353 G N 0.414 109.625 108.800 0.685 0.000 2.320 353 G HA2 0.742 4.686 3.960 -0.027 0.000 0.296 353 G HA3 0.742 4.686 3.960 -0.027 0.000 0.296 353 G C -1.970 173.037 174.900 0.177 0.000 1.306 353 G CA -0.043 45.398 45.100 0.568 0.000 0.836 353 G HN 0.908 nan 8.290 nan 0.000 0.517 354 A N -1.351 121.413 122.820 -0.092 0.000 2.572 354 A HA 1.012 5.316 4.320 -0.027 0.000 0.295 354 A C -0.280 176.775 177.584 -0.882 0.000 1.072 354 A CA 0.241 51.893 52.037 -0.641 0.000 0.691 354 A CB 1.443 19.771 19.000 -1.119 0.000 1.291 354 A HN 2.458 nan 8.150 nan 0.000 0.404 355 A N 0.897 122.835 122.820 -1.471 0.000 2.276 355 A HA 0.808 5.112 4.320 -0.027 0.000 0.316 355 A C -1.168 175.770 177.584 -1.077 0.000 1.229 355 A CA -0.133 51.075 52.037 -1.381 0.000 0.851 355 A CB -0.114 17.895 19.000 -1.651 0.000 1.165 355 A HN 0.754 nan 8.150 nan 0.000 0.513 356 F N 0.322 120.056 119.950 -0.360 0.000 2.588 356 F HA 0.317 4.828 4.527 -0.027 0.000 0.314 356 F C -0.121 175.594 175.800 -0.142 0.000 1.069 356 F CA -0.986 56.888 58.000 -0.210 0.000 0.931 356 F CB 2.076 40.994 39.000 -0.137 0.000 1.260 356 F HN 0.552 nan 8.300 nan 0.000 0.465 357 D N 2.420 122.898 120.400 0.129 0.000 2.600 357 D HA 0.053 4.677 4.640 -0.027 0.000 0.226 357 D C -0.414 175.945 176.300 0.098 0.000 1.119 357 D CA 0.113 54.157 54.000 0.073 0.000 1.051 357 D CB -0.181 40.649 40.800 0.050 0.000 1.106 357 D HN 0.374 nan 8.370 nan 0.000 0.491 358 D N 0.569 121.047 120.400 0.129 0.000 2.362 358 D HA 0.263 4.887 4.640 -0.027 0.000 0.238 358 D C 0.734 177.116 176.300 0.137 0.000 1.212 358 D CA 0.063 54.146 54.000 0.138 0.000 0.902 358 D CB 1.227 42.157 40.800 0.218 0.000 1.180 358 D HN 0.197 nan 8.370 nan 0.000 0.445 359 V N -0.541 119.385 119.914 0.020 0.000 2.851 359 V HA 0.310 4.414 4.120 -0.027 0.000 0.307 359 V C -0.088 175.870 176.094 -0.226 0.000 1.129 359 V CA -1.067 61.194 62.300 -0.064 0.000 0.932 359 V CB 2.180 nan 31.823 nan 0.000 1.024 359 V HN 0.267 nan 8.190 nan 0.000 0.426 360 V N 4.340 124.035 119.914 -0.365 0.000 2.439 360 V HA 0.443 4.547 4.120 -0.027 0.000 0.271 360 V C 1.069 177.060 176.094 -0.171 0.000 1.040 360 V CA 0.078 62.163 62.300 -0.357 0.000 1.002 360 V CB 0.446 32.028 31.823 -0.402 0.000 1.000 360 V HN 1.137 nan 8.190 nan 0.000 0.477 361 S N 3.379 119.006 115.700 -0.121 0.000 2.624 361 S HA 0.416 4.870 4.470 -0.027 0.000 0.263 361 S C 1.460 176.040 174.600 -0.032 0.000 1.287 361 S CA 0.059 58.241 58.200 -0.029 0.000 0.990 361 S CB 1.057 64.304 63.200 0.078 0.000 0.950 361 S HN 0.915 nan 8.310 nan 0.000 0.561 362 E N 0.518 120.713 120.200 -0.008 0.000 2.110 362 E HA -0.223 4.111 4.350 -0.027 0.000 0.193 362 E C 1.605 178.201 176.600 -0.006 0.000 0.988 362 E CA 1.483 57.875 56.400 -0.012 0.000 0.804 362 E CB -1.238 nan 29.700 nan 0.000 0.745 362 E HN 0.864 nan 8.360 nan 0.000 0.458 363 D N -0.161 120.250 120.400 0.019 0.000 2.280 363 D HA -0.152 4.472 4.640 -0.027 0.000 0.206 363 D C 1.670 177.973 176.300 0.006 0.000 0.988 363 D CA 2.183 56.205 54.000 0.037 0.000 0.886 363 D CB -0.498 40.376 40.800 0.123 0.000 0.914 363 D HN 0.786 nan 8.370 nan 0.000 0.473 364 G N 0.190 108.970 108.800 -0.033 0.000 2.176 364 G HA2 -0.269 3.675 3.960 -0.027 0.000 0.253 364 G HA3 -0.269 3.675 3.960 -0.027 0.000 0.253 364 G C 0.457 175.293 174.900 -0.107 0.000 0.979 364 G CA 0.392 45.452 45.100 -0.067 0.000 0.641 364 G HN 0.453 nan 8.290 nan 0.000 0.530 365 R N -0.912 119.492 120.500 -0.160 0.000 2.902 365 R HA 0.694 5.018 4.340 -0.027 0.000 0.258 365 R C -0.667 175.351 176.300 -0.471 0.000 1.071 365 R CA -0.761 55.173 56.100 -0.276 0.000 1.024 365 R CB 2.010 32.155 30.300 -0.258 0.000 1.184 365 R HN 0.112 nan 8.270 nan 0.000 0.492 366 V N 2.495 122.159 119.914 -0.416 0.000 2.334 366 V HA 0.203 4.307 4.120 -0.027 0.000 0.281 366 V C -0.334 175.565 176.094 -0.325 0.000 1.016 366 V CA -0.716 61.377 62.300 -0.346 0.000 0.832 366 V CB 1.061 32.768 31.823 -0.193 0.000 0.999 366 V HN 0.608 nan 8.190 nan 0.000 0.439 367 H N 4.377 123.435 119.070 -0.021 0.000 2.788 367 H HA 0.233 4.772 4.556 -0.028 0.000 0.254 367 H C -0.276 175.026 175.328 -0.043 0.000 1.541 367 H CA -0.579 55.458 56.048 -0.018 0.000 1.295 367 H CB 0.395 30.140 29.762 -0.028 0.000 1.592 367 H HN 0.775 nan 8.280 nan 0.000 0.545 368 D N 1.527 121.944 120.400 0.028 0.000 2.781 368 D HA -0.018 4.606 4.640 -0.027 0.000 0.254 368 D C 1.197 177.445 176.300 -0.086 0.000 1.213 368 D CA -0.581 53.396 54.000 -0.038 0.000 0.994 368 D CB 0.737 41.540 40.800 0.005 0.000 1.019 368 D HN 0.168 nan 8.370 nan 0.000 0.514 369 Q N 1.754 121.497 119.800 -0.095 0.000 2.181 369 Q HA -0.237 4.087 4.340 -0.027 0.000 0.205 369 Q C 1.385 177.263 176.000 -0.204 0.000 0.980 369 Q CA 1.925 57.649 55.803 -0.131 0.000 0.862 369 Q CB -0.190 28.487 28.738 -0.102 0.000 0.905 369 Q HN 0.518 nan 8.270 nan 0.000 0.429 370 N N -0.216 118.286 118.700 -0.331 0.000 2.104 370 N HA -0.241 4.483 4.740 -0.027 0.000 0.190 370 N C 1.612 176.917 175.510 -0.341 0.000 1.024 370 N CA 1.858 54.565 53.050 -0.572 0.000 0.853 370 N CB -0.606 37.116 38.487 -1.274 0.000 1.008 370 N HN 0.283 nan 8.380 nan 0.000 0.424 371 R N 0.188 120.589 120.500 -0.166 0.000 2.062 371 R HA 0.173 4.497 4.340 -0.027 0.000 0.229 371 R C 2.230 178.579 176.300 0.083 0.000 1.128 371 R CA 0.790 57.011 56.100 0.202 0.000 0.960 371 R CB -0.301 30.132 30.300 0.221 0.000 0.855 371 R HN 0.218 nan 8.270 nan 0.000 0.432 372 I N 1.300 121.776 120.570 -0.156 0.000 2.163 372 I HA -0.335 3.819 4.170 -0.027 0.000 0.243 372 I C 1.607 177.418 176.117 -0.510 0.000 1.085 372 I CA 1.565 62.513 61.300 -0.588 0.000 1.347 372 I CB -0.265 37.314 38.000 -0.702 0.000 1.044 372 I HN 0.254 nan 8.210 nan 0.000 0.408 373 D N -0.350 119.916 120.400 -0.223 0.000 2.149 373 D HA -0.250 4.374 4.640 -0.027 0.000 0.198 373 D C 1.879 178.236 176.300 0.095 0.000 0.990 373 D CA 1.451 55.403 54.000 -0.081 0.000 0.839 373 D CB -0.328 40.453 40.800 -0.033 0.000 0.948 373 D HN 0.405 nan 8.370 nan 0.000 0.460 374 Y N 1.385 121.759 120.300 0.123 0.000 2.109 374 Y HA -0.119 4.415 4.550 -0.027 0.000 0.285 374 Y C 2.339 178.495 175.900 0.428 0.000 1.131 374 Y CA 1.274 59.582 58.100 0.346 0.000 1.121 374 Y CB -0.457 38.252 38.460 0.416 0.000 0.987 374 Y HN -0.131 nan 8.280 nan 0.000 0.495 375 L N 0.384 121.907 121.223 0.500 0.000 2.042 375 L HA -0.279 4.045 4.340 -0.027 0.000 0.210 375 L C 2.812 179.963 176.870 0.468 0.000 1.076 375 L CA 1.947 57.109 54.840 0.536 0.000 0.749 375 L CB -1.166 41.225 42.059 0.553 0.000 0.893 375 L HN 0.331 nan 8.230 nan 0.000 0.432 376 K N 0.299 120.847 120.400 0.247 0.000 2.009 376 K HA -0.118 4.186 4.320 -0.027 0.000 0.210 376 K C 2.216 178.962 176.600 0.243 0.000 1.049 376 K CA 1.608 58.107 56.287 0.353 0.000 0.929 376 K CB -1.368 nan 32.500 nan 0.000 0.714 376 K HN 0.428 nan 8.250 nan 0.000 0.440 377 A N 0.643 123.537 122.820 0.125 0.000 1.940 377 A HA -0.152 4.152 4.320 -0.027 0.000 0.219 377 A C 2.271 179.841 177.584 -0.023 0.000 1.176 377 A CA 2.161 54.201 52.037 0.005 0.000 0.631 377 A CB -0.597 18.341 19.000 -0.104 0.000 0.814 377 A HN 0.795 nan 8.150 nan 0.000 0.446 378 H N -0.735 118.401 119.070 0.110 0.000 2.343 378 H HA 0.149 4.689 4.556 -0.028 0.000 0.303 378 H C 1.934 177.434 175.328 0.286 0.000 1.068 378 H CA 1.469 57.626 56.048 0.182 0.000 1.359 378 H CB -0.140 29.733 29.762 0.185 0.000 1.402 378 H HN 0.394 nan 8.280 nan 0.000 0.515 379 I N 0.235 121.055 120.570 0.415 0.000 2.248 379 I HA -0.257 3.897 4.170 -0.027 0.000 0.248 379 I C 2.561 178.941 176.117 0.438 0.000 1.107 379 I CA 1.411 62.913 61.300 0.337 0.000 1.373 379 I CB -0.466 37.680 38.000 0.242 0.000 1.055 379 I HN 0.396 nan 8.210 nan 0.000 0.418 380 G N -0.276 108.705 108.800 0.302 0.000 2.408 380 G HA2 -0.191 3.753 3.960 -0.027 0.000 0.217 380 G HA3 -0.191 3.753 3.960 -0.027 0.000 0.217 380 G C 1.585 176.622 174.900 0.228 0.000 1.150 380 G CA 0.204 45.433 45.100 0.215 0.000 0.776 380 G HN 0.261 nan 8.290 nan 0.000 0.542 381 Q N 0.425 120.337 119.800 0.186 0.000 2.230 381 Q HA 0.112 4.436 4.340 -0.027 0.000 0.202 381 Q C 2.834 178.995 176.000 0.269 0.000 0.963 381 Q CA 1.148 57.049 55.803 0.163 0.000 0.866 381 Q CB -0.425 28.367 28.738 0.090 0.000 0.931 381 Q HN 0.461 nan 8.270 nan 0.000 0.452 382 A N -0.673 122.347 122.820 0.333 0.000 1.968 382 A HA -0.143 4.161 4.320 -0.027 0.000 0.217 382 A C 1.859 179.596 177.584 0.255 0.000 1.169 382 A CA 0.879 53.131 52.037 0.358 0.000 0.638 382 A CB -0.860 18.440 19.000 0.501 0.000 0.812 382 A HN 0.513 nan 8.150 nan 0.000 0.446 383 W N 1.014 122.293 121.300 -0.035 0.000 2.358 383 W HA -0.166 4.484 4.660 -0.018 0.000 0.303 383 W C 2.141 178.514 176.519 -0.244 0.000 1.208 383 W CA 2.084 59.128 57.345 -0.500 0.000 1.274 383 W CB -0.034 29.094 29.460 -0.554 0.000 1.138 383 W HN 0.264 nan 8.180 nan 0.000 0.515 384 K N 0.138 120.623 120.400 0.143 0.000 2.103 384 K HA -0.198 4.106 4.320 -0.027 0.000 0.207 384 K C 2.125 178.719 176.600 -0.010 0.000 1.048 384 K CA 1.746 58.054 56.287 0.034 0.000 0.930 384 K CB -0.480 32.082 32.500 0.102 0.000 0.716 384 K HN 0.164 nan 8.250 nan 0.000 0.444 385 A N 1.419 124.305 122.820 0.110 0.000 1.930 385 A HA -0.107 4.197 4.320 -0.027 0.000 0.217 385 A C 2.026 179.558 177.584 -0.086 0.000 1.175 385 A CA 1.208 53.285 52.037 0.067 0.000 0.627 385 A CB -0.488 18.552 19.000 0.067 0.000 0.815 385 A HN 0.303 nan 8.150 nan 0.000 0.443 386 I N -0.162 120.305 120.570 -0.172 0.000 2.163 386 I HA -0.281 3.873 4.170 -0.027 0.000 0.243 386 I C 2.427 178.343 176.117 -0.336 0.000 1.085 386 I CA 1.406 62.555 61.300 -0.253 0.000 1.347 386 I CB -0.908 36.870 38.000 -0.370 0.000 1.044 386 I HN 0.369 nan 8.210 nan 0.000 0.408 387 Q N 1.049 120.535 119.800 -0.522 0.000 2.234 387 Q HA -0.175 4.149 4.340 -0.027 0.000 0.206 387 Q C 1.484 177.330 176.000 -0.256 0.000 0.980 387 Q CA 1.251 56.758 55.803 -0.495 0.000 0.869 387 Q CB -0.475 27.852 28.738 -0.686 0.000 0.912 387 Q HN 0.654 nan 8.270 nan 0.000 0.436 388 E N -0.600 119.496 120.200 -0.173 0.000 2.437 388 E HA 0.257 4.591 4.350 -0.027 0.000 0.189 388 E C 0.532 177.075 176.600 -0.096 0.000 1.054 388 E CA 0.294 56.638 56.400 -0.094 0.000 0.874 388 E CB 0.248 29.938 29.700 -0.016 0.000 1.011 388 E HN 0.425 nan 8.360 nan 0.000 0.474 389 G N 1.006 109.737 108.800 -0.115 0.000 2.157 389 G HA2 -0.266 3.678 3.960 -0.027 0.000 0.239 389 G HA3 -0.266 3.678 3.960 -0.027 0.000 0.239 389 G C 0.367 175.215 174.900 -0.086 0.000 0.982 389 G CA -0.099 44.945 45.100 -0.094 0.000 0.650 389 G HN 0.189 nan 8.290 nan 0.000 0.527 390 V N 2.728 122.588 119.914 -0.091 0.000 2.479 390 V HA 0.320 4.424 4.120 -0.027 0.000 0.281 390 V C -0.748 175.313 176.094 -0.055 0.000 1.031 390 V CA -0.385 61.867 62.300 -0.079 0.000 1.038 390 V CB 1.236 33.010 31.823 -0.082 0.000 0.981 390 V HN 0.243 nan 8.190 nan 0.000 0.478 391 P HA 0.082 nan 4.420 nan 0.000 0.228 391 P C -0.291 176.969 177.300 -0.068 0.000 1.748 391 P CA -0.382 62.691 63.100 -0.046 0.000 0.909 391 P CB 0.080 31.759 31.700 -0.036 0.000 1.882 392 L N 1.708 122.916 121.223 -0.025 0.000 2.500 392 L HA 0.058 4.382 4.340 -0.027 0.000 0.272 392 L C 1.162 177.974 176.870 -0.097 0.000 1.149 392 L CA 0.843 55.674 54.840 -0.015 0.000 0.897 392 L CB 0.326 42.492 42.059 0.179 0.000 1.178 392 L HN -0.111 nan 8.230 nan 0.000 0.473 393 K N 3.901 123.967 120.400 -0.557 0.000 2.358 393 K HA 0.508 4.812 4.320 -0.027 0.000 0.200 393 K C 0.388 176.201 176.600 -1.313 0.000 1.030 393 K CA 0.425 56.221 56.287 -0.819 0.000 1.097 393 K CB 0.755 32.722 32.500 -0.888 0.000 0.862 393 K HN 0.722 nan 8.250 nan 0.000 0.534 394 G N 0.363 108.327 108.800 -1.393 0.000 2.387 394 G HA2 0.381 4.325 3.960 -0.027 0.000 0.294 394 G HA3 0.381 4.325 3.960 -0.027 0.000 0.294 394 G C -2.374 172.324 174.900 -0.337 0.000 1.509 394 G CA -0.710 43.712 45.100 -1.129 0.000 0.806 394 G HN -0.005 nan 8.290 nan 0.000 0.546 395 Y N 0.085 120.148 120.300 -0.394 0.000 2.442 395 Y HA 0.738 5.274 4.550 -0.022 0.000 0.330 395 Y C -2.055 173.860 175.900 0.025 0.000 1.100 395 Y CA -1.569 56.572 58.100 0.069 0.000 1.034 395 Y CB 1.662 40.239 38.460 0.196 0.000 1.285 395 Y HN 0.514 nan 8.280 nan 0.000 0.440 396 F N 5.222 125.017 119.950 -0.259 0.000 2.518 396 F HA 0.576 5.089 4.527 -0.023 0.000 0.323 396 F C -0.583 175.084 175.800 -0.221 0.000 1.129 396 F CA -1.319 56.633 58.000 -0.080 0.000 0.920 396 F CB 1.634 40.599 39.000 -0.058 0.000 1.160 396 F HN 0.215 nan 8.300 nan 0.000 0.440 397 V N 3.103 123.079 119.914 0.103 0.000 2.614 397 V HA 0.002 4.106 4.120 -0.027 0.000 0.291 397 V C -0.391 175.816 176.094 0.189 0.000 1.049 397 V CA -0.574 61.777 62.300 0.084 0.000 1.038 397 V CB 1.047 32.805 31.823 -0.109 0.000 0.980 397 V HN 0.779 nan 8.190 nan 0.000 0.481 398 W N 5.501 126.886 121.300 0.142 0.000 2.314 398 W HA 0.592 5.236 4.660 -0.027 0.000 0.310 398 W C -0.156 176.496 176.519 0.222 0.000 1.075 398 W CA -0.156 57.285 57.345 0.160 0.000 1.253 398 W CB 1.604 31.178 29.460 0.189 0.000 1.238 398 W HN 0.627 nan 8.180 nan 0.000 0.440 399 S N 4.119 119.638 115.700 -0.301 0.000 2.667 399 S HA 0.313 4.767 4.470 -0.027 0.000 0.292 399 S C 0.435 174.862 174.600 -0.288 0.000 1.126 399 S CA -0.687 57.075 58.200 -0.730 0.000 0.881 399 S CB 1.533 63.887 63.200 -1.411 0.000 1.132 399 S HN 0.557 nan 8.310 nan 0.000 0.492 400 L N 2.291 123.382 121.223 -0.221 0.000 1.956 400 L HA 0.194 4.518 4.340 -0.027 0.000 0.216 400 L C -0.021 176.780 176.870 -0.115 0.000 1.073 400 L CA 2.036 56.819 54.840 -0.096 0.000 0.762 400 L CB -0.437 41.601 42.059 -0.035 0.000 0.889 400 L HN 0.675 nan 8.230 nan 0.000 0.433 401 L N -0.203 120.930 121.223 -0.150 0.000 2.331 401 L HA 0.359 4.683 4.340 -0.027 0.000 0.275 401 L C -0.417 176.397 176.870 -0.093 0.000 1.022 401 L CA -1.134 53.647 54.840 -0.098 0.000 0.812 401 L CB 0.885 42.913 42.059 -0.052 0.000 1.257 401 L HN -0.047 nan 8.230 nan 0.000 0.435 402 D N 2.643 123.004 120.400 -0.064 0.000 2.506 402 D HA 0.097 4.721 4.640 -0.027 0.000 0.234 402 D C -0.299 176.089 176.300 0.147 0.000 1.143 402 D CA 0.636 54.641 54.000 0.008 0.000 0.871 402 D CB 0.298 41.012 40.800 -0.144 0.000 1.190 402 D HN 0.743 nan 8.370 nan 0.000 0.459 403 N N -0.056 118.785 118.700 0.235 0.000 3.364 403 N HA 0.158 4.882 4.740 -0.027 0.000 0.294 403 N C -1.086 174.519 175.510 0.159 0.000 1.562 403 N CA -0.793 52.408 53.050 0.251 0.000 0.862 403 N CB 0.522 39.052 38.487 0.071 0.000 1.691 403 N HN 0.212 nan 8.380 nan 0.000 0.572 404 F N 1.637 121.461 119.950 -0.209 0.000 2.487 404 F HA 0.164 4.674 4.527 -0.027 0.000 0.364 404 F C 0.777 176.191 175.800 -0.645 0.000 1.126 404 F CA -0.182 57.400 58.000 -0.697 0.000 1.135 404 F CB 0.395 38.961 39.000 -0.723 0.000 1.127 404 F HN 0.575 nan 8.300 nan 0.000 0.559 405 E N 7.197 126.899 120.200 -0.829 0.000 2.368 405 E HA 0.180 4.514 4.350 -0.027 0.000 0.283 405 E C -0.259 175.967 176.600 -0.624 0.000 1.476 405 E CA -0.025 56.021 56.400 -0.590 0.000 1.786 405 E CB -0.530 29.087 29.700 -0.140 0.000 1.518 405 E HN 0.733 nan 8.360 nan 0.000 0.456 406 W N 0.224 120.878 121.300 -1.078 0.000 2.245 406 W HA -0.470 4.174 4.660 -0.027 0.000 0.286 406 W C 1.787 178.078 176.519 -0.380 0.000 1.350 406 W CA 0.718 57.569 57.345 -0.823 0.000 1.307 406 W CB -1.714 27.476 29.460 -0.450 0.000 0.894 406 W HN 0.253 nan 8.180 nan 0.000 0.518 407 A N 0.139 123.223 122.820 0.440 0.000 2.125 407 A HA -0.140 4.164 4.320 -0.027 0.000 0.219 407 A C 1.586 179.251 177.584 0.135 0.000 1.156 407 A CA 1.996 54.279 52.037 0.411 0.000 0.671 407 A CB -0.560 18.748 19.000 0.513 0.000 0.794 407 A HN 0.473 nan 8.150 nan 0.000 0.459 408 E N -0.752 119.449 120.200 0.003 0.000 2.442 408 E HA 0.217 4.551 4.350 -0.027 0.000 0.195 408 E C 1.487 177.972 176.600 -0.191 0.000 1.030 408 E CA 0.585 56.950 56.400 -0.058 0.000 0.869 408 E CB -0.322 29.356 29.700 -0.037 0.000 0.857 408 E HN 0.630 nan 8.360 nan 0.000 0.505 409 G N 1.391 109.920 108.800 -0.451 0.000 2.564 409 G HA2 -0.360 3.584 3.960 -0.027 0.000 0.273 409 G HA3 -0.360 3.584 3.960 -0.027 0.000 0.273 409 G C 0.412 174.932 174.900 -0.633 0.000 1.242 409 G CA 0.464 45.189 45.100 -0.624 0.000 0.951 409 G HN 0.300 nan 8.290 nan 0.000 0.564 410 Y N 1.836 122.074 120.300 -0.104 0.000 2.578 410 Y HA 0.196 4.730 4.550 -0.027 0.000 0.297 410 Y C 3.012 178.892 175.900 -0.034 0.000 1.176 410 Y CA 1.363 59.376 58.100 -0.145 0.000 1.315 410 Y CB -0.114 38.114 38.460 -0.386 0.000 1.031 410 Y HN 0.610 nan 8.280 nan 0.000 0.524 411 S N -0.996 114.716 115.700 0.021 0.000 2.515 411 S HA 0.004 4.458 4.470 -0.027 0.000 0.231 411 S C 0.539 175.128 174.600 -0.018 0.000 0.987 411 S CA 0.253 58.466 58.200 0.021 0.000 0.936 411 S CB -0.020 63.176 63.200 -0.006 0.000 0.766 411 S HN -0.003 nan 8.310 nan 0.000 0.528 412 K N 1.732 122.112 120.400 -0.034 0.000 2.413 412 K HA 0.437 4.741 4.320 -0.027 0.000 0.257 412 K C -1.012 175.566 176.600 -0.037 0.000 0.946 412 K CA -0.218 56.008 56.287 -0.100 0.000 0.823 412 K CB 1.856 34.292 32.500 -0.105 0.000 1.109 412 K HN 0.228 nan 8.250 nan 0.000 0.427 413 R N 2.383 122.792 120.500 -0.151 0.000 2.265 413 R HA 0.342 4.666 4.340 -0.027 0.000 0.328 413 R C 0.152 176.347 176.300 -0.174 0.000 0.969 413 R CA -0.236 55.821 56.100 -0.072 0.000 0.832 413 R CB 0.544 30.799 30.300 -0.075 0.000 1.139 413 R HN 0.509 nan 8.270 nan 0.000 0.457 414 F N 0.186 120.117 119.950 -0.031 0.000 2.706 414 F HA 0.249 4.760 4.527 -0.028 0.000 0.308 414 F C 1.628 177.405 175.800 -0.037 0.000 1.095 414 F CA -0.299 57.698 58.000 -0.005 0.000 1.244 414 F CB 0.783 39.887 39.000 0.174 0.000 1.063 414 F HN 0.610 nan 8.300 nan 0.000 0.582 415 G N 1.009 109.852 108.800 0.073 0.000 2.594 415 G HA2 0.265 4.209 3.960 -0.027 0.000 0.243 415 G HA3 0.265 4.209 3.960 -0.027 0.000 0.243 415 G C 1.110 176.023 174.900 0.022 0.000 1.229 415 G CA -0.309 44.786 45.100 -0.009 0.000 0.843 415 G HN 0.397 nan 8.290 nan 0.000 0.578 416 I N -1.615 118.958 120.570 0.005 0.000 3.419 416 I HA 0.237 4.391 4.170 -0.027 0.000 0.286 416 I C -0.164 175.946 176.117 -0.010 0.000 1.268 416 I CA 0.033 61.347 61.300 0.024 0.000 1.414 416 I CB 0.010 38.029 38.000 0.032 0.000 1.074 416 I HN 0.002 nan 8.210 nan 0.000 0.457 417 V N 1.336 121.235 119.914 -0.024 0.000 2.448 417 V HA 0.286 4.390 4.120 -0.027 0.000 0.295 417 V C -0.687 175.407 176.094 -0.001 0.000 1.025 417 V CA -0.695 61.589 62.300 -0.027 0.000 0.859 417 V CB 1.312 33.106 31.823 -0.049 0.000 0.988 417 V HN 0.177 nan 8.190 nan 0.000 0.431 418 Y N 4.324 124.564 120.300 -0.101 0.000 2.346 418 Y HA 0.484 5.018 4.550 -0.027 0.000 0.330 418 Y C -0.053 175.741 175.900 -0.176 0.000 1.178 418 Y CA 0.267 58.292 58.100 -0.124 0.000 1.331 418 Y CB 1.261 39.653 38.460 -0.114 0.000 1.253 418 Y HN 0.402 nan 8.280 nan 0.000 0.529 419 V N 5.854 125.431 119.914 -0.561 0.000 2.444 419 V HA 0.142 4.246 4.120 -0.027 0.000 0.294 419 V C -1.085 174.520 176.094 -0.815 0.000 1.022 419 V CA -0.964 61.007 62.300 -0.547 0.000 0.850 419 V CB 1.692 33.161 31.823 -0.589 0.000 0.992 419 V HN 0.767 nan 8.190 nan 0.000 0.426 420 D N 3.296 123.506 120.400 -0.316 0.000 2.347 420 D HA 0.267 4.891 4.640 -0.027 0.000 0.235 420 D C 0.330 176.482 176.300 -0.248 0.000 1.149 420 D CA -0.060 53.836 54.000 -0.173 0.000 0.850 420 D CB 0.901 41.731 40.800 0.051 0.000 1.061 420 D HN 0.452 nan 8.370 nan 0.000 0.487 421 Y N 1.844 122.099 120.300 -0.074 0.000 2.373 421 Y HA -0.087 4.448 4.550 -0.026 0.000 0.293 421 Y C 2.580 178.426 175.900 -0.091 0.000 1.129 421 Y CA 0.816 58.839 58.100 -0.128 0.000 1.226 421 Y CB -0.447 37.879 38.460 -0.224 0.000 1.000 421 Y HN 0.451 nan 8.280 nan 0.000 0.549 422 S N -1.199 114.542 115.700 0.070 0.000 2.382 422 S HA -0.183 4.271 4.470 -0.027 0.000 0.228 422 S C 1.879 176.489 174.600 0.017 0.000 1.027 422 S CA 1.688 59.909 58.200 0.036 0.000 0.991 422 S CB -0.885 62.334 63.200 0.032 0.000 0.823 422 S HN 0.598 nan 8.310 nan 0.000 0.469 423 T N -3.780 110.778 114.554 0.007 0.000 2.975 423 T HA 0.236 4.570 4.350 -0.027 0.000 0.257 423 T C 0.414 175.107 174.700 -0.011 0.000 1.003 423 T CA 0.140 62.238 62.100 -0.003 0.000 0.932 423 T CB 0.059 68.923 68.868 -0.006 0.000 1.087 423 T HN 0.043 nan 8.240 nan 0.000 0.512 424 Q N 0.773 120.561 119.800 -0.021 0.000 2.493 424 Q HA -0.128 4.196 4.340 -0.027 0.000 0.260 424 Q C -0.099 175.874 176.000 -0.044 0.000 0.873 424 Q CA 1.030 56.815 55.803 -0.030 0.000 1.150 424 Q CB -1.883 26.852 28.738 -0.005 0.000 1.393 424 Q HN 0.932 nan 8.270 nan 0.000 0.607 425 K N 0.546 120.920 120.400 -0.043 0.000 2.205 425 K HA 0.514 4.818 4.320 -0.027 0.000 0.279 425 K C -0.328 176.255 176.600 -0.029 0.000 1.027 425 K CA -0.470 55.799 56.287 -0.031 0.000 0.932 425 K CB 0.842 33.331 32.500 -0.018 0.000 1.032 425 K HN -0.125 nan 8.250 nan 0.000 0.466 426 R N 2.737 123.221 120.500 -0.028 0.000 2.368 426 R HA 0.405 4.729 4.340 -0.027 0.000 0.302 426 R C -0.653 175.647 176.300 -0.001 0.000 1.002 426 R CA -0.512 55.575 56.100 -0.021 0.000 0.929 426 R CB 0.996 31.273 30.300 -0.037 0.000 1.073 426 R HN 0.550 nan 8.270 nan 0.000 0.464 427 I N 3.364 123.951 120.570 0.028 0.000 2.439 427 I HA 0.199 4.353 4.170 -0.027 0.000 0.283 427 I C -0.349 175.759 176.117 -0.014 0.000 1.023 427 I CA -1.045 60.258 61.300 0.006 0.000 1.100 427 I CB 1.506 39.490 38.000 -0.027 0.000 1.238 427 I HN 0.302 nan 8.210 nan 0.000 0.445 428 V N 7.241 127.113 119.914 -0.071 0.000 2.617 428 V HA -0.027 4.077 4.120 -0.027 0.000 0.304 428 V C 0.890 176.883 176.094 -0.168 0.000 1.040 428 V CA 0.027 62.200 62.300 -0.212 0.000 1.149 428 V CB 0.002 31.512 31.823 -0.522 0.000 0.914 428 V HN 0.636 nan 8.190 nan 0.000 0.487 429 K N 3.198 123.523 120.400 -0.125 0.000 2.148 429 K HA 0.294 4.598 4.320 -0.027 0.000 0.239 429 K C 0.793 177.402 176.600 0.015 0.000 1.018 429 K CA -0.718 55.548 56.287 -0.035 0.000 0.923 429 K CB 0.471 32.982 32.500 0.018 0.000 1.117 429 K HN 0.488 nan 8.250 nan 0.000 0.477 430 D N 0.418 120.889 120.400 0.117 0.000 2.116 430 D HA -0.202 4.422 4.640 -0.027 0.000 0.193 430 D C 1.815 178.268 176.300 0.256 0.000 0.998 430 D CA 2.038 56.195 54.000 0.262 0.000 0.836 430 D CB -0.486 40.442 40.800 0.214 0.000 0.951 430 D HN 0.583 nan 8.370 nan 0.000 0.449 431 S N 0.058 115.863 115.700 0.175 0.000 2.392 431 S HA -0.182 4.272 4.470 -0.027 0.000 0.232 431 S C 2.277 177.070 174.600 0.321 0.000 1.041 431 S CA 1.566 59.914 58.200 0.247 0.000 1.026 431 S CB -1.203 62.097 63.200 0.166 0.000 0.845 431 S HN 0.320 nan 8.310 nan 0.000 0.465 432 G N 0.495 109.370 108.800 0.125 0.000 2.421 432 G HA2 -0.145 3.799 3.960 -0.027 0.000 0.216 432 G HA3 -0.145 3.799 3.960 -0.027 0.000 0.216 432 G C 1.196 176.099 174.900 0.005 0.000 1.171 432 G CA 0.985 46.094 45.100 0.016 0.000 0.775 432 G HN 0.619 nan 8.290 nan 0.000 0.543 433 Y N -1.214 119.192 120.300 0.176 0.000 2.242 433 Y HA 0.017 4.550 4.550 -0.028 0.000 0.291 433 Y C 2.448 178.438 175.900 0.151 0.000 1.137 433 Y CA 0.543 58.719 58.100 0.127 0.000 1.181 433 Y CB -0.657 37.862 38.460 0.098 0.000 0.989 433 Y HN 0.388 nan 8.280 nan 0.000 0.527 434 W N -0.419 120.999 121.300 0.197 0.000 2.358 434 W HA -0.316 4.332 4.660 -0.021 0.000 0.303 434 W C 2.284 178.860 176.519 0.094 0.000 1.208 434 W CA 1.916 59.337 57.345 0.127 0.000 1.274 434 W CB -0.835 28.705 29.460 0.134 0.000 1.138 434 W HN 0.181 nan 8.180 nan 0.000 0.515 435 Y N 0.685 121.054 120.300 0.115 0.000 2.263 435 Y HA -0.147 4.390 4.550 -0.022 0.000 0.292 435 Y C 2.808 178.553 175.900 -0.258 0.000 1.130 435 Y CA 2.088 60.092 58.100 -0.160 0.000 1.179 435 Y CB -1.062 37.494 38.460 0.160 0.000 0.998 435 Y HN -0.033 nan 8.280 nan 0.000 0.532 436 S N 0.024 115.670 115.700 -0.089 0.000 2.400 436 S HA -0.243 4.211 4.470 -0.027 0.000 0.232 436 S C 1.926 176.357 174.600 -0.282 0.000 1.025 436 S CA 1.859 59.962 58.200 -0.161 0.000 0.993 436 S CB -0.513 62.692 63.200 0.008 0.000 0.808 436 S HN 0.636 nan 8.310 nan 0.000 0.478 437 N N 0.664 119.178 118.700 -0.310 0.000 2.092 437 N HA -0.029 4.695 4.740 -0.027 0.000 0.189 437 N C 1.686 176.880 175.510 -0.525 0.000 1.040 437 N CA 1.702 54.545 53.050 -0.346 0.000 0.845 437 N CB -0.656 37.633 38.487 -0.329 0.000 1.017 437 N HN 0.222 nan 8.380 nan 0.000 0.426 438 V N 0.670 120.111 119.914 -0.788 0.000 2.313 438 V HA -0.291 3.813 4.120 -0.027 0.000 0.253 438 V C 2.461 177.883 176.094 -1.120 0.000 1.070 438 V CA 2.296 64.001 62.300 -0.992 0.000 1.057 438 V CB -1.333 29.720 31.823 -1.283 0.000 0.653 438 V HN 0.416 nan 8.190 nan 0.000 0.450 439 V N -0.029 119.216 119.914 -1.115 0.000 2.379 439 V HA -0.158 3.946 4.120 -0.027 0.000 0.245 439 V C 2.665 178.444 176.094 -0.525 0.000 1.044 439 V CA 3.253 64.925 62.300 -1.047 0.000 1.036 439 V CB -1.091 nan 31.823 nan 0.000 0.664 439 V HN 0.494 nan 8.190 nan 0.000 0.453 440 K N 0.362 120.533 120.400 -0.382 0.000 2.057 440 K HA -0.219 4.085 4.320 -0.027 0.000 0.207 440 K C 1.888 178.372 176.600 -0.193 0.000 1.049 440 K CA 1.757 57.914 56.287 -0.217 0.000 0.931 440 K CB -1.361 31.035 32.500 -0.174 0.000 0.714 440 K HN 0.796 nan 8.250 nan 0.000 0.440 441 N N 0.426 118.967 118.700 -0.264 0.000 2.512 441 N HA -0.139 4.585 4.740 -0.027 0.000 0.183 441 N C 0.087 175.505 175.510 -0.154 0.000 1.073 441 N CA 0.463 53.390 53.050 -0.206 0.000 0.911 441 N CB -0.024 38.302 38.487 -0.269 0.000 0.964 441 N HN 0.558 nan 8.380 nan 0.000 0.447 442 N N 0.498 119.077 118.700 -0.201 0.000 2.710 442 N HA -0.173 4.551 4.740 -0.027 0.000 0.249 442 N C -0.164 175.390 175.510 0.072 0.000 1.059 442 N CA 0.996 54.050 53.050 0.007 0.000 0.720 442 N CB -1.084 37.513 38.487 0.184 0.000 0.983 442 N HN 0.531 nan 8.380 nan 0.000 0.544 443 G N -1.408 107.248 108.800 -0.241 0.000 2.352 443 G HA2 0.226 4.170 3.960 -0.027 0.000 0.283 443 G HA3 0.226 4.170 3.960 -0.027 0.000 0.283 443 G C -0.860 173.923 174.900 -0.196 0.000 1.308 443 G CA -0.331 44.765 45.100 -0.008 0.000 0.892 443 G HN 0.173 nan 8.290 nan 0.000 0.504 444 L N 0.581 121.755 121.223 -0.082 0.000 2.448 444 L HA 0.488 4.812 4.340 -0.027 0.000 0.258 444 L C 1.297 178.080 176.870 -0.145 0.000 1.104 444 L CA -0.748 54.008 54.840 -0.140 0.000 0.800 444 L CB 0.469 42.491 42.059 -0.062 0.000 1.241 444 L HN 0.826 nan 8.230 nan 0.000 0.472 445 E N 0.000 120.140 120.200 -0.099 0.000 2.725 445 E HA 0.000 4.334 4.350 -0.027 0.000 0.291 445 E CA 0.000 56.353 56.400 -0.077 0.000 0.976 445 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440