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 1e1k_1_A DATA FIRST_RESID 6 DATA SEQUENCE TPQICVVGSG PAGFYTAQHL LKHHSRAHVD IYEKQLVPFG LVRFGVAPDH DATA SEQUENCE PEVKNVINTF TQTARSDRCA FYGNVEVGRD VTVQELQDAY HAVVLSYGAE DATA SEQUENCE DHQALDIPGE ELPGVFSARA FVGWYNGLPE NRELAPDLSC DTAVILGQGN DATA SEQUENCE VALDVARILL TPPDHLEKTD ITEAALGALR QSRVKTVWIV GRRGPLQVAF DATA SEQUENCE TIKELREMIQ LPGTRPMLDP ADFLGLQDRI KEAARPRKRL MELLLRTATE DATA SEQUENCE KPGVEEAARR ASASRAWGLR FFRSPQQVLP SPDGRRAAGI RLAVTRLEGI DATA SEQUENCE GEATRAVPTG DVEDLPCGLV LSSIGYKSRP IDPSVPFDPK LGVVPNMEGR DATA SEQUENCE VVDVPGLYCS GWVKRGPTGV ITTTMTDSFL TGQILLQDLK AGHLPSGPRP DATA SEQUENCE GSAFIKALLD SRGVWPVSFS DWEKLDAEEV SRGQASGKPR EKLLDPQEML DATA SEQUENCE RLLGH 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.726 174.700 0.044 0.000 1.109 6 T CA 0.000 62.135 62.100 0.058 0.000 1.349 6 T CB 0.000 68.917 68.868 0.081 0.000 0.612 7 P HA 0.276 nan 4.420 nan 0.000 0.267 7 P C -0.664 176.725 177.300 0.147 0.000 1.205 7 P CA -0.145 62.852 63.100 -0.171 0.000 0.765 7 P CB 0.449 31.919 31.700 -0.383 0.000 0.828 8 Q N 3.048 123.142 119.800 0.492 0.000 2.348 8 Q HA 0.491 4.840 4.340 0.014 0.000 0.265 8 Q C -0.277 176.032 176.000 0.515 0.000 0.998 8 Q CA -0.248 55.818 55.803 0.439 0.000 0.831 8 Q CB 1.791 30.675 28.738 0.244 0.000 1.251 8 Q HN 0.481 nan 8.270 nan 0.000 0.456 9 I N 1.900 122.722 120.570 0.420 0.000 2.569 9 I HA 0.513 4.691 4.170 0.014 0.000 0.296 9 I C 0.056 176.201 176.117 0.047 0.000 1.028 9 I CA -1.094 60.348 61.300 0.237 0.000 1.082 9 I CB 1.919 39.979 38.000 0.101 0.000 1.264 9 I HN 0.620 nan 8.210 nan 0.000 0.429 10 C N 3.651 122.797 119.300 -0.258 0.000 2.614 10 C HA 0.892 5.360 4.460 0.014 0.000 0.320 10 C C -0.536 174.371 174.990 -0.139 0.000 1.200 10 C CA -0.716 58.063 59.018 -0.399 0.000 1.700 10 C CB 1.204 28.331 27.740 -1.022 0.000 2.275 10 C HN 0.517 nan 8.230 nan 0.000 0.492 11 V N 2.360 122.250 119.914 -0.040 0.000 2.540 11 V HA 0.534 4.663 4.120 0.014 0.000 0.302 11 V C -0.419 175.702 176.094 0.046 0.000 1.035 11 V CA -0.335 61.958 62.300 -0.011 0.000 0.873 11 V CB 1.947 33.737 31.823 -0.056 0.000 0.992 11 V HN 0.853 nan 8.190 nan 0.000 0.428 12 V N 4.371 124.316 119.914 0.052 0.000 2.294 12 V HA 0.872 5.000 4.120 0.014 0.000 0.272 12 V C 0.490 176.648 176.094 0.107 0.000 1.027 12 V CA 0.410 62.757 62.300 0.079 0.000 0.823 12 V CB 0.590 32.448 31.823 0.060 0.000 1.030 12 V HN 1.254 nan 8.190 nan 0.000 0.457 13 G N 3.529 112.372 108.800 0.071 0.000 2.931 13 G HA2 0.048 4.016 3.960 0.014 0.000 0.675 13 G HA3 0.048 4.016 3.960 0.014 0.000 0.675 13 G C -0.118 174.774 174.900 -0.013 0.000 1.339 13 G CA -0.243 44.898 45.100 0.069 0.000 0.866 13 G HN 1.053 nan 8.290 nan 0.000 0.616 14 S N 0.921 116.630 115.700 0.014 0.000 2.588 14 S HA 0.612 5.090 4.470 0.014 0.000 0.245 14 S C 1.238 175.897 174.600 0.098 0.000 1.021 14 S CA 0.671 58.849 58.200 -0.035 0.000 1.006 14 S CB 0.652 63.941 63.200 0.148 0.000 0.830 14 S HN 1.773 nan 8.310 nan 0.000 0.468 15 G N 2.251 111.075 108.800 0.040 0.000 2.508 15 G HA2 0.453 4.422 3.960 0.014 0.000 0.278 15 G HA3 0.453 4.422 3.960 0.014 0.000 0.278 15 G C -1.711 173.145 174.900 -0.075 0.000 1.389 15 G CA -1.601 43.524 45.100 0.042 0.000 1.050 15 G HN 0.187 nan 8.290 nan 0.000 0.522 16 P HA -0.102 nan 4.420 nan 0.000 0.216 16 P C 2.019 179.322 177.300 0.006 0.000 1.150 16 P CA 2.218 65.293 63.100 -0.042 0.000 0.843 16 P CB 0.063 31.888 31.700 0.209 0.000 0.787 17 A N -0.208 122.615 122.820 0.004 0.000 1.873 17 A HA -0.060 4.268 4.320 0.014 0.000 0.215 17 A C 2.512 180.099 177.584 0.005 0.000 1.186 17 A CA 2.041 54.101 52.037 0.038 0.000 0.616 17 A CB -1.880 17.132 19.000 0.020 0.000 0.823 17 A HN 0.266 nan 8.150 nan 0.000 0.442 18 G N -1.157 107.600 108.800 -0.073 0.000 2.459 18 G HA2 -0.200 3.769 3.960 0.014 0.000 0.217 18 G HA3 -0.200 3.769 3.960 0.014 0.000 0.217 18 G C 1.379 176.134 174.900 -0.242 0.000 1.183 18 G CA 1.195 46.205 45.100 -0.151 0.000 0.776 18 G HN 0.383 nan 8.290 nan 0.000 0.552 19 F N -0.321 119.420 119.950 -0.349 0.000 2.146 19 F HA 0.077 4.612 4.527 0.013 0.000 0.298 19 F C 2.504 178.161 175.800 -0.238 0.000 1.096 19 F CA 0.807 58.510 58.000 -0.495 0.000 1.275 19 F CB -0.446 37.732 39.000 -1.369 0.000 1.008 19 F HN 0.092 nan 8.300 nan 0.000 0.480 20 Y N -0.201 120.159 120.300 0.101 0.000 2.314 20 Y HA -0.154 4.400 4.550 0.008 0.000 0.293 20 Y C 2.596 178.684 175.900 0.314 0.000 1.129 20 Y CA 1.476 59.731 58.100 0.257 0.000 1.201 20 Y CB -1.412 37.079 38.460 0.052 0.000 0.999 20 Y HN -0.055 nan 8.280 nan 0.000 0.541 21 T N -0.151 114.581 114.554 0.298 0.000 2.708 21 T HA -0.220 4.139 4.350 0.014 0.000 0.266 21 T C 2.267 177.103 174.700 0.226 0.000 1.037 21 T CA 1.418 63.662 62.100 0.241 0.000 1.146 21 T CB -0.645 68.287 68.868 0.107 0.000 0.865 21 T HN 0.412 nan 8.240 nan 0.000 0.435 22 A N 1.280 124.175 122.820 0.125 0.000 1.883 22 A HA -0.202 4.126 4.320 0.014 0.000 0.217 22 A C 2.289 179.974 177.584 0.168 0.000 1.186 22 A CA 1.966 54.054 52.037 0.086 0.000 0.624 22 A CB -0.832 18.154 19.000 -0.025 0.000 0.822 22 A HN 0.565 nan 8.150 nan 0.000 0.444 23 Q N -1.281 118.675 119.800 0.261 0.000 2.096 23 Q HA -0.303 4.045 4.340 0.014 0.000 0.204 23 Q C 1.962 178.120 176.000 0.263 0.000 0.982 23 Q CA 2.231 58.205 55.803 0.284 0.000 0.850 23 Q CB -0.262 28.727 28.738 0.418 0.000 0.901 23 Q HN 0.910 nan 8.270 nan 0.000 0.422 24 H N -0.228 119.010 119.070 0.280 0.000 2.395 24 H HA -0.032 4.578 4.556 0.090 0.000 0.299 24 H C 1.934 177.393 175.328 0.220 0.000 1.070 24 H CA 1.583 57.755 56.048 0.206 0.000 1.356 24 H CB -0.029 29.867 29.762 0.223 0.000 1.401 24 H HN 0.218 nan 8.280 nan 0.000 0.524 25 L N -0.196 121.188 121.223 0.268 0.000 2.056 25 L HA -0.150 4.198 4.340 0.014 0.000 0.207 25 L C 2.320 179.249 176.870 0.099 0.000 1.078 25 L CA 0.982 55.929 54.840 0.177 0.000 0.749 25 L CB -0.345 41.790 42.059 0.126 0.000 0.901 25 L HN 0.314 nan 8.230 nan 0.000 0.433 26 L N -0.233 121.028 121.223 0.065 0.000 2.156 26 L HA -0.163 4.185 4.340 0.014 0.000 0.208 26 L C 2.648 179.500 176.870 -0.031 0.000 1.095 26 L CA 1.063 55.917 54.840 0.024 0.000 0.770 26 L CB -0.414 41.652 42.059 0.011 0.000 0.914 26 L HN 0.242 nan 8.230 nan 0.000 0.439 27 K N -0.764 119.575 120.400 -0.101 0.000 2.155 27 K HA -0.116 4.213 4.320 0.014 0.000 0.203 27 K C 1.666 177.986 176.600 -0.466 0.000 1.052 27 K CA 0.991 57.102 56.287 -0.294 0.000 0.948 27 K CB 0.133 32.375 32.500 -0.430 0.000 0.728 27 K HN 0.418 nan 8.250 nan 0.000 0.448 28 H N -1.813 117.144 119.070 -0.188 0.000 2.586 28 H HA 0.075 4.653 4.556 0.036 0.000 0.273 28 H C -0.430 174.869 175.328 -0.048 0.000 0.997 28 H CA 0.206 56.153 56.048 -0.168 0.000 1.177 28 H CB 0.417 29.993 29.762 -0.310 0.000 1.471 28 H HN 0.210 nan 8.280 nan 0.000 0.538 29 H N 0.516 119.581 119.070 -0.009 0.000 3.108 29 H HA 0.116 4.676 4.556 0.008 0.000 0.329 29 H C 0.825 176.147 175.328 -0.010 0.000 0.978 29 H CA -0.244 55.807 56.048 0.006 0.000 1.413 29 H CB 1.185 30.962 29.762 0.026 0.000 1.670 29 H HN 0.047 nan 8.280 nan 0.000 0.512 30 S N 3.852 119.548 115.700 -0.006 0.000 2.515 30 S HA -0.029 4.449 4.470 0.014 0.000 0.231 30 S C 1.458 176.146 174.600 0.146 0.000 0.987 30 S CA 0.215 58.441 58.200 0.043 0.000 0.936 30 S CB 0.152 63.335 63.200 -0.029 0.000 0.766 30 S HN 0.603 nan 8.310 nan 0.000 0.528 31 R N 1.197 121.908 120.500 0.352 0.000 2.221 31 R HA 0.448 4.796 4.340 0.014 0.000 0.195 31 R C 1.101 177.508 176.300 0.178 0.000 0.956 31 R CA 0.652 56.902 56.100 0.251 0.000 1.064 31 R CB -1.077 29.378 30.300 0.258 0.000 1.049 31 R HN 0.451 nan 8.270 nan 0.000 0.534 32 A N 2.832 125.710 122.820 0.097 0.000 2.609 32 A HA -0.079 4.249 4.320 0.014 0.000 0.232 32 A C -0.126 177.508 177.584 0.083 0.000 1.041 32 A CA 0.490 52.493 52.037 -0.056 0.000 0.753 32 A CB -0.170 18.699 19.000 -0.217 0.000 0.966 32 A HN 0.302 nan 8.150 nan 0.000 0.510 33 H N 1.212 120.317 119.070 0.059 0.000 2.492 33 H HA 0.608 5.173 4.556 0.014 0.000 0.345 33 H C -1.548 173.857 175.328 0.129 0.000 1.136 33 H CA -0.511 55.598 56.048 0.103 0.000 1.202 33 H CB 1.603 31.440 29.762 0.126 0.000 1.524 33 H HN 0.356 nan 8.280 nan 0.000 0.506 34 V N 5.321 125.126 119.914 -0.182 0.000 2.483 34 V HA 0.157 4.285 4.120 0.014 0.000 0.297 34 V C -0.589 175.553 176.094 0.081 0.000 1.027 34 V CA -0.849 61.461 62.300 0.018 0.000 0.855 34 V CB 1.747 33.542 31.823 -0.047 0.000 0.995 34 V HN 0.730 nan 8.190 nan 0.000 0.424 35 D N 4.577 125.109 120.400 0.219 0.000 2.256 35 D HA 0.565 5.213 4.640 0.014 0.000 0.240 35 D C -0.444 175.872 176.300 0.027 0.000 1.062 35 D CA -0.061 54.076 54.000 0.228 0.000 0.832 35 D CB 2.389 43.413 40.800 0.373 0.000 1.135 35 D HN 0.349 nan 8.370 nan 0.000 0.484 36 I N 2.931 123.460 120.570 -0.068 0.000 2.330 36 I HA 0.208 4.387 4.170 0.014 0.000 0.289 36 I C -0.562 175.404 176.117 -0.251 0.000 1.001 36 I CA -0.763 60.456 61.300 -0.135 0.000 1.193 36 I CB 0.656 38.517 38.000 -0.232 0.000 1.345 36 I HN 0.158 nan 8.210 nan 0.000 0.461 37 Y N 4.455 124.693 120.300 -0.104 0.000 2.334 37 Y HA 0.514 5.070 4.550 0.010 0.000 0.328 37 Y C 0.220 176.016 175.900 -0.175 0.000 1.130 37 Y CA -0.437 57.577 58.100 -0.143 0.000 1.163 37 Y CB 1.423 39.823 38.460 -0.100 0.000 1.207 37 Y HN 0.474 nan 8.280 nan 0.000 0.471 38 E N 1.523 121.671 120.200 -0.088 0.000 2.321 38 E HA 0.252 4.610 4.350 0.014 0.000 0.278 38 E C -0.286 176.299 176.600 -0.024 0.000 0.902 38 E CA -0.766 55.607 56.400 -0.045 0.000 0.758 38 E CB 1.622 31.295 29.700 -0.045 0.000 1.213 38 E HN 0.505 nan 8.360 nan 0.000 0.426 39 K N 2.296 122.701 120.400 0.008 0.000 2.062 39 K HA 0.019 4.347 4.320 0.014 0.000 0.205 39 K C 0.385 176.986 176.600 0.001 0.000 1.051 39 K CA 0.746 57.032 56.287 -0.002 0.000 0.941 39 K CB 0.189 32.685 32.500 -0.007 0.000 0.719 39 K HN 0.533 nan 8.250 nan 0.000 0.440 40 Q N 0.696 120.511 119.800 0.025 0.000 2.471 40 Q HA -0.007 4.341 4.340 0.014 0.000 0.223 40 Q C 1.459 177.483 176.000 0.040 0.000 1.045 40 Q CA 0.205 56.029 55.803 0.034 0.000 0.956 40 Q CB 0.625 29.422 28.738 0.097 0.000 1.249 40 Q HN 0.268 nan 8.270 nan 0.000 0.549 41 L N 0.154 121.399 121.223 0.037 0.000 2.313 41 L HA -0.014 4.334 4.340 0.014 0.000 0.214 41 L C 0.982 177.886 176.870 0.057 0.000 1.119 41 L CA 0.344 55.195 54.840 0.018 0.000 0.809 41 L CB -0.061 41.994 42.059 -0.006 0.000 0.933 41 L HN 0.343 nan 8.230 nan 0.000 0.449 42 V N -4.464 115.464 119.914 0.025 0.000 3.046 42 V HA 0.655 4.783 4.120 0.014 0.000 0.316 42 V C -2.631 173.248 176.094 -0.358 0.000 1.104 42 V CA -2.109 60.040 62.300 -0.252 0.000 1.006 42 V CB 1.772 33.388 31.823 -0.346 0.000 1.058 42 V HN -0.204 nan 8.190 nan 0.000 0.440 43 P HA 0.572 nan 4.420 nan 0.000 0.284 43 P C -0.599 176.215 177.300 -0.811 0.000 1.292 43 P CA 0.046 62.601 63.100 -0.909 0.000 0.800 43 P CB 0.845 31.501 31.700 -1.739 0.000 1.188 44 F N -3.584 116.335 119.950 -0.052 0.000 2.078 44 F HA -0.156 4.378 4.527 0.010 0.000 0.387 44 F C 1.383 177.169 175.800 -0.022 0.000 0.557 44 F CA 0.988 58.965 58.000 -0.039 0.000 1.954 44 F CB -2.815 36.101 39.000 -0.139 0.000 2.632 44 F HN 0.712 nan 8.300 nan 0.000 0.254 45 G N 0.960 109.854 108.800 0.158 0.000 2.652 45 G HA2 -0.372 3.596 3.960 0.014 0.000 0.318 45 G HA3 -0.372 3.596 3.960 0.014 0.000 0.318 45 G C 1.025 176.029 174.900 0.173 0.000 1.295 45 G CA 0.502 45.711 45.100 0.182 0.000 0.999 45 G HN 0.577 nan 8.290 nan 0.000 0.548 46 L N 0.945 122.209 121.223 0.068 0.000 2.549 46 L HA -0.024 4.324 4.340 0.014 0.000 0.229 46 L C 2.932 179.813 176.870 0.018 0.000 1.158 46 L CA 0.613 55.471 54.840 0.031 0.000 0.842 46 L CB -0.470 41.512 42.059 -0.129 0.000 0.952 46 L HN 0.361 nan 8.230 nan 0.000 0.452 47 V N -0.288 119.643 119.914 0.028 0.000 2.427 47 V HA -0.243 3.885 4.120 0.014 0.000 0.248 47 V C 2.604 178.671 176.094 -0.045 0.000 1.051 47 V CA 1.773 64.077 62.300 0.006 0.000 1.048 47 V CB -0.554 31.284 31.823 0.023 0.000 0.666 47 V HN 0.494 nan 8.190 nan 0.000 0.456 48 R N -0.805 119.620 120.500 -0.126 0.000 2.066 48 R HA -0.006 4.342 4.340 0.014 0.000 0.224 48 R C 2.007 178.132 176.300 -0.290 0.000 1.122 48 R CA 1.361 57.270 56.100 -0.319 0.000 0.974 48 R CB -0.068 29.796 30.300 -0.727 0.000 0.871 48 R HN 0.433 nan 8.270 nan 0.000 0.435 49 F N -0.882 119.082 119.950 0.024 0.000 2.749 49 F HA 0.349 4.883 4.527 0.012 0.000 0.300 49 F C 1.810 177.607 175.800 -0.004 0.000 1.103 49 F CA 0.532 58.533 58.000 0.002 0.000 1.342 49 F CB 0.524 39.518 39.000 -0.009 0.000 1.098 49 F HN 0.169 nan 8.300 nan 0.000 0.586 50 G N -0.396 108.500 108.800 0.159 0.000 2.789 50 G HA2 0.107 4.075 3.960 0.014 0.000 0.207 50 G HA3 0.107 4.075 3.960 0.014 0.000 0.207 50 G C 0.253 175.238 174.900 0.142 0.000 1.153 50 G CA -0.005 45.166 45.100 0.118 0.000 0.847 50 G HN -0.072 nan 8.290 nan 0.000 0.615 51 V N 2.663 122.647 119.914 0.116 0.000 2.681 51 V HA 0.335 4.463 4.120 0.014 0.000 0.306 51 V C 1.134 177.327 176.094 0.165 0.000 1.077 51 V CA -0.199 62.187 62.300 0.144 0.000 1.224 51 V CB 0.223 32.101 31.823 0.092 0.000 0.879 51 V HN 0.531 nan 8.190 nan 0.000 0.494 52 A N 8.636 131.563 122.820 0.178 0.000 2.425 52 A HA 0.410 4.739 4.320 0.014 0.000 0.242 52 A C -0.655 176.925 177.584 -0.008 0.000 1.077 52 A CA -0.935 51.149 52.037 0.078 0.000 0.781 52 A CB -0.054 18.850 19.000 -0.161 0.000 1.020 52 A HN 0.738 nan 8.150 nan 0.000 0.494 53 P HA -0.121 nan 4.420 nan 0.000 0.222 53 P C 0.252 177.490 177.300 -0.104 0.000 1.147 53 P CA 1.411 64.466 63.100 -0.076 0.000 0.790 53 P CB -0.044 31.585 31.700 -0.118 0.000 0.780 54 D N -2.157 118.132 120.400 -0.185 0.000 2.325 54 D HA -0.074 4.575 4.640 0.014 0.000 0.225 54 D C 0.340 176.591 176.300 -0.081 0.000 1.096 54 D CA -0.040 53.865 54.000 -0.158 0.000 0.844 54 D CB -1.448 39.234 40.800 -0.196 0.000 0.925 54 D HN 0.319 nan 8.370 nan 0.000 0.513 55 H N 0.594 119.648 119.070 -0.027 0.000 2.505 55 H HA 0.182 4.747 4.556 0.014 0.000 0.260 55 H C -1.464 173.846 175.328 -0.030 0.000 1.232 55 H CA -1.633 54.403 56.048 -0.021 0.000 0.991 55 H CB 1.008 30.769 29.762 -0.002 0.000 1.729 55 H HN 0.066 nan 8.280 nan 0.000 0.561 56 P HA -0.266 nan 4.420 nan 0.000 0.217 56 P C 1.459 178.751 177.300 -0.012 0.000 1.148 56 P CA 1.264 64.369 63.100 0.008 0.000 0.828 56 P CB 0.479 32.171 31.700 -0.014 0.000 0.783 57 E N 0.648 120.847 120.200 -0.002 0.000 2.097 57 E HA -0.131 4.227 4.350 0.014 0.000 0.196 57 E C 2.001 178.571 176.600 -0.050 0.000 1.000 57 E CA 1.279 57.661 56.400 -0.031 0.000 0.804 57 E CB -1.821 27.861 29.700 -0.030 0.000 0.740 57 E HN 0.150 nan 8.360 nan 0.000 0.454 58 V N 1.407 121.301 119.914 -0.033 0.000 2.759 58 V HA -0.149 3.980 4.120 0.014 0.000 0.256 58 V C 2.138 178.189 176.094 -0.071 0.000 1.080 58 V CA 1.818 64.091 62.300 -0.045 0.000 1.101 58 V CB -0.536 31.277 31.823 -0.018 0.000 0.698 58 V HN 0.229 nan 8.190 nan 0.000 0.477 59 K N 0.104 120.456 120.400 -0.080 0.000 2.459 59 K HA 0.054 4.382 4.320 0.014 0.000 0.193 59 K C 1.529 177.993 176.600 -0.225 0.000 1.030 59 K CA 0.074 56.277 56.287 -0.139 0.000 1.026 59 K CB -0.114 32.322 32.500 -0.105 0.000 0.809 59 K HN 0.368 nan 8.250 nan 0.000 0.504 60 N N 1.211 119.798 118.700 -0.189 0.000 2.443 60 N HA -0.121 4.627 4.740 0.014 0.000 0.184 60 N C 1.771 177.076 175.510 -0.341 0.000 1.037 60 N CA 1.090 54.007 53.050 -0.222 0.000 0.896 60 N CB -0.117 38.280 38.487 -0.151 0.000 0.959 60 N HN 0.165 nan 8.380 nan 0.000 0.442 61 V N -1.269 118.389 119.914 -0.428 0.000 2.867 61 V HA -0.125 4.003 4.120 0.014 0.000 0.260 61 V C 1.997 177.350 176.094 -1.235 0.000 1.099 61 V CA 1.010 62.867 62.300 -0.738 0.000 1.122 61 V CB -0.787 30.605 31.823 -0.717 0.000 0.708 61 V HN 0.130 nan 8.190 nan 0.000 0.490 62 I N 1.313 121.304 120.570 -0.966 0.000 2.248 62 I HA -0.225 3.953 4.170 0.014 0.000 0.248 62 I C 2.604 178.304 176.117 -0.695 0.000 1.107 62 I CA 1.920 62.593 61.300 -1.045 0.000 1.373 62 I CB -0.641 36.819 38.000 -0.900 0.000 1.055 62 I HN 0.386 nan 8.210 nan 0.000 0.418 63 N N -0.053 118.368 118.700 -0.464 0.000 2.104 63 N HA -0.197 4.552 4.740 0.014 0.000 0.190 63 N C 1.918 177.271 175.510 -0.260 0.000 1.024 63 N CA 1.955 54.842 53.050 -0.271 0.000 0.853 63 N CB -0.628 37.744 38.487 -0.191 0.000 1.008 63 N HN 0.305 nan 8.380 nan 0.000 0.424 64 T N 0.104 114.448 114.554 -0.351 0.000 2.985 64 T HA 0.023 4.382 4.350 0.014 0.000 0.266 64 T C 1.439 176.038 174.700 -0.168 0.000 1.076 64 T CA 0.378 62.351 62.100 -0.213 0.000 1.135 64 T CB -0.125 68.657 68.868 -0.143 0.000 0.890 64 T HN -0.013 nan 8.240 nan 0.000 0.480 65 F N 1.891 121.553 119.950 -0.480 0.000 2.134 65 F HA 0.011 4.548 4.527 0.015 0.000 0.299 65 F C 2.805 178.244 175.800 -0.602 0.000 1.097 65 F CA 0.884 58.393 58.000 -0.818 0.000 1.264 65 F CB -1.630 36.503 39.000 -1.445 0.000 1.001 65 F HN 0.157 nan 8.300 nan 0.000 0.479 66 T N -0.314 114.144 114.554 -0.160 0.000 2.746 66 T HA -0.170 4.188 4.350 0.014 0.000 0.267 66 T C 1.998 176.661 174.700 -0.062 0.000 1.039 66 T CA 1.196 63.314 62.100 0.031 0.000 1.142 66 T CB -0.164 68.822 68.868 0.196 0.000 0.866 66 T HN 0.166 nan 8.240 nan 0.000 0.444 67 Q N 0.694 120.462 119.800 -0.053 0.000 2.124 67 Q HA -0.052 4.297 4.340 0.014 0.000 0.202 67 Q C 2.604 178.582 176.000 -0.038 0.000 0.977 67 Q CA 1.367 57.151 55.803 -0.032 0.000 0.850 67 Q CB -0.991 27.733 28.738 -0.022 0.000 0.901 67 Q HN 0.482 nan 8.270 nan 0.000 0.429 68 T N 1.334 115.879 114.554 -0.015 0.000 2.746 68 T HA -0.080 4.279 4.350 0.014 0.000 0.267 68 T C 1.817 176.501 174.700 -0.026 0.000 1.039 68 T CA 1.416 63.539 62.100 0.038 0.000 1.142 68 T CB -0.207 68.767 68.868 0.176 0.000 0.866 68 T HN 0.409 nan 8.240 nan 0.000 0.444 69 A N 1.347 124.080 122.820 -0.145 0.000 2.067 69 A HA -0.011 4.317 4.320 0.014 0.000 0.219 69 A C 2.231 179.557 177.584 -0.430 0.000 1.158 69 A CA 0.969 52.737 52.037 -0.448 0.000 0.661 69 A CB -0.345 17.859 19.000 -1.327 0.000 0.801 69 A HN 0.386 nan 8.150 nan 0.000 0.452 70 R N 0.586 120.933 120.500 -0.254 0.000 2.310 70 R HA 0.057 4.405 4.340 0.014 0.000 0.202 70 R C 0.735 177.025 176.300 -0.017 0.000 0.933 70 R CA 0.500 56.562 56.100 -0.064 0.000 1.054 70 R CB -0.023 30.292 30.300 0.025 0.000 0.985 70 R HN 0.617 nan 8.270 nan 0.000 0.489 71 S N 0.070 115.750 115.700 -0.034 0.000 2.603 71 S HA 0.046 4.524 4.470 0.014 0.000 0.268 71 S C 0.480 175.084 174.600 0.007 0.000 1.317 71 S CA -0.764 57.430 58.200 -0.009 0.000 1.012 71 S CB 1.248 64.439 63.200 -0.016 0.000 0.926 71 S HN -0.039 nan 8.310 nan 0.000 0.539 72 D N 0.805 121.221 120.400 0.027 0.000 2.218 72 D HA -0.045 4.603 4.640 0.014 0.000 0.204 72 D C 1.438 177.785 176.300 0.079 0.000 0.976 72 D CA 1.238 55.275 54.000 0.063 0.000 0.853 72 D CB -0.124 40.716 40.800 0.066 0.000 0.939 72 D HN 0.590 nan 8.370 nan 0.000 0.481 73 R N -0.879 119.613 120.500 -0.013 0.000 2.466 73 R HA 0.250 4.598 4.340 0.014 0.000 0.279 73 R C -0.347 175.561 176.300 -0.653 0.000 0.976 73 R CA -0.203 55.799 56.100 -0.164 0.000 1.081 73 R CB 0.458 30.719 30.300 -0.064 0.000 1.215 73 R HN 0.046 nan 8.270 nan 0.000 0.546 74 C N 0.369 119.471 119.300 -0.330 0.000 2.563 74 C HA 0.854 5.322 4.460 0.014 0.000 0.314 74 C C -0.744 174.217 174.990 -0.049 0.000 1.199 74 C CA -0.342 58.515 59.018 -0.267 0.000 1.564 74 C CB 1.192 28.859 27.740 -0.123 0.000 2.173 74 C HN 0.454 nan 8.230 nan 0.000 0.485 75 A N 3.844 126.692 122.820 0.048 0.000 2.498 75 A HA 0.864 5.192 4.320 0.014 0.000 0.298 75 A C -1.465 176.084 177.584 -0.058 0.000 1.075 75 A CA -0.402 51.663 52.037 0.047 0.000 0.714 75 A CB 1.197 20.276 19.000 0.132 0.000 1.299 75 A HN 1.175 nan 8.150 nan 0.000 0.407 76 F N 0.858 120.596 119.950 -0.353 0.000 2.532 76 F HA 0.736 5.269 4.527 0.011 0.000 0.321 76 F C -1.626 173.783 175.800 -0.652 0.000 1.089 76 F CA -0.751 57.054 58.000 -0.325 0.000 0.926 76 F CB 1.633 40.634 39.000 0.002 0.000 1.168 76 F HN 0.465 nan 8.300 nan 0.000 0.459 77 Y N 4.866 124.591 120.300 -0.958 0.000 2.748 77 Y HA 0.437 4.993 4.550 0.011 0.000 0.359 77 Y C 0.641 175.988 175.900 -0.922 0.000 1.030 77 Y CA -0.930 56.717 58.100 -0.756 0.000 1.169 77 Y CB 1.002 39.044 38.460 -0.697 0.000 1.127 77 Y HN 0.804 nan 8.280 nan 0.000 0.644 78 G N 0.575 108.752 108.800 -1.037 0.000 2.651 78 G HA2 0.136 4.104 3.960 0.014 0.000 0.260 78 G HA3 0.136 4.104 3.960 0.014 0.000 0.260 78 G C 0.366 175.186 174.900 -0.134 0.000 1.216 78 G CA -0.242 44.576 45.100 -0.470 0.000 0.913 78 G HN 0.719 nan 8.290 nan 0.000 0.535 79 N N -2.430 116.236 118.700 -0.057 0.000 2.747 79 N HA -0.193 4.555 4.740 0.014 0.000 0.249 79 N C -0.619 174.905 175.510 0.023 0.000 1.107 79 N CA 0.974 54.014 53.050 -0.017 0.000 0.707 79 N CB -1.024 37.444 38.487 -0.031 0.000 1.054 79 N HN 0.423 nan 8.380 nan 0.000 0.555 80 V N 0.826 120.754 119.914 0.025 0.000 2.447 80 V HA 0.248 4.376 4.120 0.014 0.000 0.292 80 V C 0.208 176.314 176.094 0.020 0.000 1.021 80 V CA -0.811 61.527 62.300 0.063 0.000 0.850 80 V CB 1.654 33.587 31.823 0.184 0.000 1.005 80 V HN 0.264 nan 8.190 nan 0.000 0.426 81 E N 4.481 124.673 120.200 -0.013 0.000 2.001 81 E HA 0.373 4.732 4.350 0.014 0.000 0.279 81 E C -0.538 176.009 176.600 -0.088 0.000 1.045 81 E CA -0.431 55.940 56.400 -0.049 0.000 0.833 81 E CB 1.217 30.888 29.700 -0.049 0.000 1.077 81 E HN 0.532 nan 8.360 nan 0.000 0.397 82 V N 4.303 124.145 119.914 -0.119 0.000 2.673 82 V HA 0.199 4.328 4.120 0.014 0.000 0.303 82 V C 1.499 177.486 176.094 -0.179 0.000 1.046 82 V CA 1.449 63.646 62.300 -0.172 0.000 1.126 82 V CB 0.830 32.532 31.823 -0.201 0.000 0.934 82 V HN 1.075 nan 8.190 nan 0.000 0.487 83 G N 3.912 112.619 108.800 -0.155 0.000 2.234 83 G HA2 -0.252 3.716 3.960 0.014 0.000 0.235 83 G HA3 -0.252 3.716 3.960 0.014 0.000 0.235 83 G C 0.978 175.815 174.900 -0.105 0.000 0.997 83 G CA 0.657 45.674 45.100 -0.139 0.000 0.623 83 G HN 0.687 nan 8.290 nan 0.000 0.514 84 R N -0.541 119.903 120.500 -0.094 0.000 2.789 84 R HA 0.158 4.507 4.340 0.014 0.000 0.166 84 R C 1.388 177.654 176.300 -0.058 0.000 0.957 84 R CA 0.669 56.728 56.100 -0.068 0.000 1.084 84 R CB -0.082 30.182 30.300 -0.060 0.000 1.312 84 R HN 0.140 nan 8.270 nan 0.000 0.546 85 D N 0.372 120.739 120.400 -0.055 0.000 2.234 85 D HA 0.009 4.657 4.640 0.014 0.000 0.205 85 D C 0.156 176.418 176.300 -0.063 0.000 0.962 85 D CA 0.769 54.744 54.000 -0.042 0.000 0.855 85 D CB 0.709 41.498 40.800 -0.018 0.000 0.951 85 D HN -0.006 nan 8.370 nan 0.000 0.500 86 V N 0.651 120.509 119.914 -0.093 0.000 2.851 86 V HA 0.338 4.466 4.120 0.014 0.000 0.307 86 V C -0.601 175.420 176.094 -0.122 0.000 1.129 86 V CA -0.573 61.654 62.300 -0.121 0.000 0.932 86 V CB 2.064 33.782 31.823 -0.174 0.000 1.024 86 V HN 0.158 nan 8.190 nan 0.000 0.426 87 T N 2.946 117.446 114.554 -0.091 0.000 2.874 87 T HA 0.424 4.783 4.350 0.014 0.000 0.281 87 T C 1.108 175.760 174.700 -0.080 0.000 0.994 87 T CA 0.101 62.154 62.100 -0.078 0.000 1.015 87 T CB 1.579 70.420 68.868 -0.046 0.000 1.028 87 T HN 0.521 nan 8.240 nan 0.000 0.523 88 V N 1.368 121.240 119.914 -0.071 0.000 2.407 88 V HA -0.134 3.995 4.120 0.014 0.000 0.248 88 V C 2.988 179.074 176.094 -0.014 0.000 1.055 88 V CA 2.102 64.370 62.300 -0.053 0.000 1.049 88 V CB -1.028 30.772 31.823 -0.038 0.000 0.662 88 V HN 0.954 nan 8.190 nan 0.000 0.455 89 Q N 0.486 120.284 119.800 -0.003 0.000 2.124 89 Q HA -0.220 4.129 4.340 0.014 0.000 0.202 89 Q C 2.062 178.088 176.000 0.044 0.000 0.977 89 Q CA 1.982 57.796 55.803 0.018 0.000 0.850 89 Q CB -0.287 28.459 28.738 0.013 0.000 0.901 89 Q HN 0.715 nan 8.270 nan 0.000 0.429 90 E N -0.416 119.812 120.200 0.046 0.000 2.077 90 E HA -0.169 4.189 4.350 0.014 0.000 0.193 90 E C 1.968 178.659 176.600 0.152 0.000 0.989 90 E CA 1.312 57.782 56.400 0.116 0.000 0.800 90 E CB -0.167 29.572 29.700 0.064 0.000 0.746 90 E HN 0.357 nan 8.360 nan 0.000 0.452 91 L N 0.727 121.999 121.223 0.081 0.000 2.046 91 L HA -0.233 4.115 4.340 0.014 0.000 0.208 91 L C 2.528 179.530 176.870 0.221 0.000 1.077 91 L CA 1.243 56.174 54.840 0.152 0.000 0.747 91 L CB -0.403 41.625 42.059 -0.051 0.000 0.896 91 L HN 0.173 nan 8.230 nan 0.000 0.432 92 Q N -0.228 119.640 119.800 0.113 0.000 2.170 92 Q HA -0.203 4.145 4.340 0.014 0.000 0.203 92 Q C 1.612 177.651 176.000 0.065 0.000 0.976 92 Q CA 1.406 57.268 55.803 0.098 0.000 0.858 92 Q CB -0.055 28.719 28.738 0.059 0.000 0.907 92 Q HN 0.490 nan 8.270 nan 0.000 0.433 93 D N -0.082 120.344 120.400 0.043 0.000 2.234 93 D HA -0.043 4.605 4.640 0.014 0.000 0.205 93 D C 1.387 177.601 176.300 -0.143 0.000 0.962 93 D CA 1.015 54.983 54.000 -0.053 0.000 0.855 93 D CB 0.077 40.838 40.800 -0.065 0.000 0.951 93 D HN 0.245 nan 8.370 nan 0.000 0.500 94 A N -0.854 121.943 122.820 -0.038 0.000 2.095 94 A HA 0.092 4.420 4.320 0.014 0.000 0.212 94 A C 0.238 177.590 177.584 -0.386 0.000 1.162 94 A CA 0.360 52.276 52.037 -0.202 0.000 0.753 94 A CB 0.030 19.009 19.000 -0.035 0.000 0.840 94 A HN 0.107 nan 8.150 nan 0.000 0.468 95 Y N -2.219 118.040 120.300 -0.069 0.000 2.549 95 Y HA 0.473 5.032 4.550 0.017 0.000 0.339 95 Y C 1.179 177.012 175.900 -0.112 0.000 1.053 95 Y CA -0.665 57.396 58.100 -0.065 0.000 1.105 95 Y CB 1.095 39.585 38.460 0.050 0.000 1.258 95 Y HN 0.232 nan 8.280 nan 0.000 0.478 96 H N 0.617 119.807 119.070 0.200 0.000 2.428 96 H HA 0.320 4.883 4.556 0.011 0.000 0.296 96 H C 0.028 175.458 175.328 0.170 0.000 1.062 96 H CA 1.097 57.228 56.048 0.137 0.000 1.350 96 H CB 0.305 30.123 29.762 0.094 0.000 1.403 96 H HN 0.547 nan 8.280 nan 0.000 0.533 97 A N 0.116 123.117 122.820 0.303 0.000 2.549 97 A HA 0.582 4.910 4.320 0.014 0.000 0.297 97 A C -1.502 176.185 177.584 0.172 0.000 1.061 97 A CA -0.617 51.570 52.037 0.250 0.000 0.690 97 A CB 1.515 20.608 19.000 0.155 0.000 1.287 97 A HN -0.010 nan 8.150 nan 0.000 0.402 98 V N 1.554 121.579 119.914 0.185 0.000 2.531 98 V HA 0.561 4.689 4.120 0.014 0.000 0.301 98 V C -0.636 175.552 176.094 0.156 0.000 1.034 98 V CA -0.568 61.784 62.300 0.086 0.000 0.865 98 V CB 1.671 33.529 31.823 0.059 0.000 0.995 98 V HN 0.736 nan 8.190 nan 0.000 0.424 99 V N 5.872 125.838 119.914 0.087 0.000 2.409 99 V HA 0.452 4.580 4.120 0.014 0.000 0.291 99 V C -0.114 176.048 176.094 0.113 0.000 1.020 99 V CA -0.597 61.780 62.300 0.129 0.000 0.848 99 V CB 1.712 33.580 31.823 0.075 0.000 0.990 99 V HN 0.654 nan 8.190 nan 0.000 0.430 100 L N 3.954 125.269 121.223 0.152 0.000 2.315 100 L HA 0.385 4.733 4.340 0.014 0.000 0.283 100 L C 0.572 177.523 176.870 0.135 0.000 1.089 100 L CA 0.272 55.239 54.840 0.213 0.000 0.833 100 L CB 1.035 43.262 42.059 0.280 0.000 1.170 100 L HN 0.696 nan 8.230 nan 0.000 0.442 101 S N 1.477 117.261 115.700 0.139 0.000 2.794 101 S HA 0.106 4.584 4.470 0.014 0.000 0.244 101 S C 0.264 174.902 174.600 0.064 0.000 1.045 101 S CA -0.552 57.677 58.200 0.048 0.000 1.114 101 S CB 0.042 63.262 63.200 0.035 0.000 1.085 101 S HN 0.635 nan 8.310 nan 0.000 0.488 102 Y N 0.586 120.919 120.300 0.056 0.000 2.495 102 Y HA 0.561 5.120 4.550 0.015 0.000 0.293 102 Y C 0.904 176.847 175.900 0.072 0.000 1.186 102 Y CA -0.308 57.821 58.100 0.048 0.000 1.266 102 Y CB -0.865 37.616 38.460 0.035 0.000 1.101 102 Y HN 0.319 nan 8.280 nan 0.000 0.517 103 G N 1.190 109.956 108.800 -0.057 0.000 2.641 103 G HA2 -0.046 3.922 3.960 0.014 0.000 0.254 103 G HA3 -0.046 3.922 3.960 0.014 0.000 0.254 103 G C -0.271 174.701 174.900 0.120 0.000 1.315 103 G CA -0.222 44.910 45.100 0.055 0.000 0.907 103 G HN 1.287 nan 8.290 nan 0.000 0.572 104 A N -0.796 122.178 122.820 0.256 0.000 2.664 104 A HA 0.701 5.029 4.320 0.014 0.000 0.338 104 A C 0.543 178.261 177.584 0.223 0.000 1.280 104 A CA 0.827 53.025 52.037 0.268 0.000 0.809 104 A CB 0.680 19.889 19.000 0.349 0.000 1.114 104 A HN 0.786 nan 8.150 nan 0.000 0.479 105 E N 1.207 121.532 120.200 0.207 0.000 2.438 105 E HA -0.009 4.349 4.350 0.014 0.000 0.192 105 E C -0.413 176.303 176.600 0.194 0.000 1.110 105 E CA 0.242 56.743 56.400 0.169 0.000 0.893 105 E CB 0.142 29.930 29.700 0.146 0.000 0.990 105 E HN 0.714 nan 8.360 nan 0.000 0.490 106 D N -0.473 120.078 120.400 0.251 0.000 2.423 106 D HA 0.135 4.784 4.640 0.014 0.000 0.235 106 D C -0.711 175.806 176.300 0.362 0.000 1.011 106 D CA -0.527 53.597 54.000 0.207 0.000 0.963 106 D CB 1.353 42.214 40.800 0.102 0.000 1.349 106 D HN 0.292 nan 8.370 nan 0.000 0.508 107 H N -0.546 118.658 119.070 0.223 0.000 2.529 107 H HA 0.333 4.897 4.556 0.014 0.000 0.348 107 H C -0.580 174.759 175.328 0.019 0.000 1.152 107 H CA -0.743 55.373 56.048 0.114 0.000 1.202 107 H CB 1.372 31.184 29.762 0.083 0.000 1.562 107 H HN 0.141 nan 8.280 nan 0.000 0.515 108 Q N 1.367 121.156 119.800 -0.018 0.000 2.297 108 Q HA 0.337 4.685 4.340 0.014 0.000 0.267 108 Q C -0.078 175.951 176.000 0.049 0.000 1.006 108 Q CA -0.275 55.508 55.803 -0.034 0.000 0.896 108 Q CB 1.439 30.147 28.738 -0.050 0.000 1.186 108 Q HN 0.718 nan 8.270 nan 0.000 0.392 109 A N 2.621 125.444 122.820 0.006 0.000 2.304 109 A HA 0.210 4.538 4.320 0.014 0.000 0.271 109 A C 0.879 178.495 177.584 0.053 0.000 1.091 109 A CA -0.461 51.633 52.037 0.094 0.000 0.812 109 A CB 0.419 19.457 19.000 0.065 0.000 1.056 109 A HN 0.688 nan 8.150 nan 0.000 0.489 110 L N 0.557 121.816 121.223 0.059 0.000 2.056 110 L HA -0.024 4.324 4.340 0.014 0.000 0.207 110 L C 0.359 177.238 176.870 0.016 0.000 1.078 110 L CA 1.894 56.750 54.840 0.027 0.000 0.749 110 L CB -1.186 40.885 42.059 0.019 0.000 0.901 110 L HN 0.837 nan 8.230 nan 0.000 0.433 111 D N -0.064 120.347 120.400 0.019 0.000 2.775 111 D HA -0.189 4.459 4.640 0.014 0.000 0.235 111 D C -0.039 176.263 176.300 0.004 0.000 1.120 111 D CA 1.072 55.077 54.000 0.009 0.000 0.708 111 D CB -1.421 39.382 40.800 0.005 0.000 1.084 111 D HN 0.497 nan 8.370 nan 0.000 0.434 112 I N -4.093 116.479 120.570 0.002 0.000 2.785 112 I HA 0.699 4.877 4.170 0.014 0.000 0.302 112 I C -2.551 173.561 176.117 -0.008 0.000 1.069 112 I CA -2.435 58.863 61.300 -0.003 0.000 1.045 112 I CB 2.567 40.564 38.000 -0.005 0.000 1.236 112 I HN -0.364 nan 8.210 nan 0.000 0.429 113 P HA 0.199 nan 4.420 nan 0.000 0.268 113 P C 0.726 178.015 177.300 -0.018 0.000 1.205 113 P CA 0.860 63.953 63.100 -0.013 0.000 0.771 113 P CB 0.932 32.625 31.700 -0.011 0.000 0.858 114 G N 1.933 110.719 108.800 -0.023 0.000 2.217 114 G HA2 -0.309 3.659 3.960 0.014 0.000 0.246 114 G HA3 -0.309 3.659 3.960 0.014 0.000 0.246 114 G C 1.011 175.884 174.900 -0.044 0.000 0.990 114 G CA 0.389 45.470 45.100 -0.032 0.000 0.627 114 G HN 0.576 nan 8.290 nan 0.000 0.522 115 E N 0.878 121.055 120.200 -0.037 0.000 2.333 115 E HA -0.156 4.202 4.350 0.014 0.000 0.198 115 E C 2.222 178.781 176.600 -0.069 0.000 1.007 115 E CA 1.421 57.794 56.400 -0.046 0.000 0.845 115 E CB -0.023 29.665 29.700 -0.019 0.000 0.766 115 E HN 0.700 nan 8.360 nan 0.000 0.507 116 E N 0.532 120.695 120.200 -0.061 0.000 2.478 116 E HA -0.054 4.305 4.350 0.014 0.000 0.194 116 E C 0.452 176.993 176.600 -0.098 0.000 1.045 116 E CA -0.017 56.340 56.400 -0.072 0.000 0.868 116 E CB -0.278 29.396 29.700 -0.044 0.000 0.885 116 E HN 0.279 nan 8.360 nan 0.000 0.505 117 L N 2.532 123.695 121.223 -0.101 0.000 2.456 117 L HA 0.174 4.523 4.340 0.014 0.000 0.272 117 L C -2.054 174.715 176.870 -0.168 0.000 1.189 117 L CA -1.831 52.946 54.840 -0.105 0.000 0.846 117 L CB -0.010 42.001 42.059 -0.080 0.000 1.111 117 L HN -0.174 nan 8.230 nan 0.000 0.475 118 P HA 0.055 nan 4.420 nan 0.000 0.263 118 P C 0.642 177.840 177.300 -0.170 0.000 1.195 118 P CA 0.729 63.731 63.100 -0.163 0.000 0.762 118 P CB 0.708 32.365 31.700 -0.071 0.000 0.799 119 G N 1.390 110.008 108.800 -0.304 0.000 2.211 119 G HA2 -0.153 3.816 3.960 0.014 0.000 0.201 119 G HA3 -0.153 3.816 3.960 0.014 0.000 0.201 119 G C -0.178 174.562 174.900 -0.266 0.000 0.997 119 G CA -0.356 44.668 45.100 -0.126 0.000 0.652 119 G HN 0.495 nan 8.290 nan 0.000 0.500 120 V N 1.406 120.990 119.914 -0.549 0.000 2.398 120 V HA 0.856 4.984 4.120 0.014 0.000 0.286 120 V C -0.249 175.385 176.094 -0.766 0.000 1.026 120 V CA -0.365 61.684 62.300 -0.419 0.000 0.868 120 V CB 0.964 32.633 31.823 -0.256 0.000 0.982 120 V HN 0.248 nan 8.190 nan 0.000 0.443 121 F N 1.024 120.936 119.950 -0.064 0.000 2.645 121 F HA 0.554 5.089 4.527 0.013 0.000 0.310 121 F C 0.418 176.146 175.800 -0.120 0.000 1.102 121 F CA -0.805 57.149 58.000 -0.077 0.000 0.952 121 F CB 1.986 40.971 39.000 -0.025 0.000 1.326 121 F HN 0.471 nan 8.300 nan 0.000 0.456 122 S N 0.575 116.269 115.700 -0.010 0.000 2.592 122 S HA 0.521 4.999 4.470 0.014 0.000 0.271 122 S C 0.884 175.518 174.600 0.057 0.000 1.326 122 S CA -0.195 57.926 58.200 -0.131 0.000 1.024 122 S CB 1.469 64.369 63.200 -0.500 0.000 0.921 122 S HN 0.920 nan 8.310 nan 0.000 0.527 123 A N 2.171 125.029 122.820 0.063 0.000 1.978 123 A HA -0.129 4.199 4.320 0.014 0.000 0.220 123 A C 2.248 179.949 177.584 0.194 0.000 1.170 123 A CA 1.605 53.722 52.037 0.134 0.000 0.636 123 A CB -0.837 18.238 19.000 0.124 0.000 0.810 123 A HN 0.978 nan 8.150 nan 0.000 0.448 124 R N -0.221 120.398 120.500 0.198 0.000 2.096 124 R HA -0.178 4.170 4.340 0.014 0.000 0.240 124 R C 2.249 178.640 176.300 0.151 0.000 1.139 124 R CA 1.793 58.049 56.100 0.260 0.000 0.952 124 R CB -0.474 30.078 30.300 0.421 0.000 0.854 124 R HN 0.427 nan 8.270 nan 0.000 0.436 125 A N 0.186 123.080 122.820 0.124 0.000 1.902 125 A HA -0.172 4.156 4.320 0.014 0.000 0.217 125 A C 2.031 179.655 177.584 0.066 0.000 1.181 125 A CA 1.263 53.356 52.037 0.094 0.000 0.623 125 A CB -0.784 18.285 19.000 0.115 0.000 0.818 125 A HN 0.543 nan 8.150 nan 0.000 0.443 126 F N 0.528 120.433 119.950 -0.076 0.000 2.134 126 F HA -0.137 4.398 4.527 0.013 0.000 0.299 126 F C 2.233 177.929 175.800 -0.173 0.000 1.097 126 F CA 1.809 59.752 58.000 -0.096 0.000 1.264 126 F CB -0.120 38.832 39.000 -0.081 0.000 1.001 126 F HN 0.034 nan 8.300 nan 0.000 0.479 127 V N 0.163 119.970 119.914 -0.179 0.000 2.295 127 V HA -0.238 3.890 4.120 0.014 0.000 0.246 127 V C 2.768 178.531 176.094 -0.551 0.000 1.049 127 V CA 1.960 63.822 62.300 -0.729 0.000 1.024 127 V CB -1.622 30.076 31.823 -0.208 0.000 0.648 127 V HN 0.520 nan 8.190 nan 0.000 0.447 128 G N -1.296 107.397 108.800 -0.178 0.000 2.442 128 G HA2 -0.337 3.631 3.960 0.014 0.000 0.219 128 G HA3 -0.337 3.631 3.960 0.014 0.000 0.219 128 G C 1.316 176.179 174.900 -0.061 0.000 1.141 128 G CA 0.900 45.953 45.100 -0.077 0.000 0.763 128 G HN 0.663 nan 8.290 nan 0.000 0.554 129 W N 1.809 122.932 121.300 -0.294 0.000 2.353 129 W HA -0.119 4.549 4.660 0.013 0.000 0.319 129 W C 2.438 178.843 176.519 -0.190 0.000 1.207 129 W CA 1.877 59.064 57.345 -0.262 0.000 1.291 129 W CB -0.704 28.538 29.460 -0.364 0.000 1.159 129 W HN 0.352 nan 8.180 nan 0.000 0.478 130 Y N -0.327 119.702 120.300 -0.452 0.000 2.509 130 Y HA 0.157 4.716 4.550 0.014 0.000 0.293 130 Y C 1.433 177.146 175.900 -0.312 0.000 1.133 130 Y CA 1.139 58.843 58.100 -0.660 0.000 1.283 130 Y CB -1.665 36.447 38.460 -0.581 0.000 1.001 130 Y HN -0.063 nan 8.280 nan 0.000 0.555 131 N N 0.560 119.256 118.700 -0.007 0.000 2.270 131 N HA 0.152 4.901 4.740 0.014 0.000 0.198 131 N C 1.299 176.903 175.510 0.156 0.000 1.117 131 N CA 0.797 53.916 53.050 0.114 0.000 0.845 131 N CB 0.348 38.927 38.487 0.153 0.000 0.980 131 N HN 0.621 nan 8.380 nan 0.000 0.486 132 G N 0.843 109.682 108.800 0.064 0.000 2.147 132 G HA2 -0.272 3.696 3.960 0.014 0.000 0.244 132 G HA3 -0.272 3.696 3.960 0.014 0.000 0.244 132 G C -0.111 174.923 174.900 0.223 0.000 1.005 132 G CA -0.076 45.090 45.100 0.110 0.000 0.713 132 G HN 0.327 nan 8.290 nan 0.000 0.515 133 L N 0.764 122.044 121.223 0.094 0.000 2.477 133 L HA 0.481 4.829 4.340 0.014 0.000 0.272 133 L C -0.256 176.515 176.870 -0.166 0.000 1.157 133 L CA -1.375 53.253 54.840 -0.353 0.000 0.889 133 L CB 0.908 42.656 42.059 -0.518 0.000 1.158 133 L HN -0.072 nan 8.230 nan 0.000 0.473 134 P HA -0.223 nan 4.420 nan 0.000 0.215 134 P C 0.995 178.267 177.300 -0.046 0.000 1.153 134 P CA 1.638 64.705 63.100 -0.054 0.000 0.853 134 P CB 0.013 31.689 31.700 -0.039 0.000 0.788 135 E N -0.079 120.071 120.200 -0.082 0.000 2.333 135 E HA -0.182 4.177 4.350 0.014 0.000 0.198 135 E C 0.675 177.275 176.600 0.000 0.000 1.007 135 E CA 1.229 57.607 56.400 -0.036 0.000 0.845 135 E CB -1.067 28.605 29.700 -0.046 0.000 0.766 135 E HN 0.368 nan 8.360 nan 0.000 0.507 136 N N 0.728 119.429 118.700 0.002 0.000 2.235 136 N HA 0.059 4.807 4.740 0.014 0.000 0.209 136 N C 1.367 176.959 175.510 0.136 0.000 1.122 136 N CA -0.111 52.977 53.050 0.062 0.000 0.845 136 N CB 0.273 38.800 38.487 0.067 0.000 1.004 136 N HN 0.240 nan 8.380 nan 0.000 0.499 137 R N 0.774 121.335 120.500 0.101 0.000 2.152 137 R HA -0.010 4.338 4.340 0.014 0.000 0.232 137 R C 0.394 176.807 176.300 0.188 0.000 1.117 137 R CA 1.118 57.300 56.100 0.137 0.000 0.981 137 R CB -0.067 30.273 30.300 0.067 0.000 0.870 137 R HN 0.135 nan 8.270 nan 0.000 0.451 138 E N 0.956 121.230 120.200 0.124 0.000 2.437 138 E HA 0.031 4.389 4.350 0.014 0.000 0.195 138 E C 1.238 177.868 176.600 0.051 0.000 1.029 138 E CA -0.207 56.250 56.400 0.095 0.000 0.948 138 E CB 0.416 30.154 29.700 0.064 0.000 1.082 138 E HN 0.209 nan 8.360 nan 0.000 0.456 139 L N 1.419 122.657 121.223 0.024 0.000 2.043 139 L HA -0.119 4.229 4.340 0.014 0.000 0.212 139 L C 0.865 177.581 176.870 -0.257 0.000 1.075 139 L CA 1.726 56.474 54.840 -0.153 0.000 0.752 139 L CB -0.505 41.317 42.059 -0.394 0.000 0.891 139 L HN 0.241 nan 8.230 nan 0.000 0.432 140 A N -0.948 121.666 122.820 -0.343 0.000 2.415 140 A HA -0.161 4.167 4.320 0.014 0.000 0.292 140 A C -1.706 175.700 177.584 -0.297 0.000 1.452 140 A CA 0.386 52.274 52.037 -0.248 0.000 0.750 140 A CB -2.468 16.507 19.000 -0.043 0.000 1.099 140 A HN 0.485 nan 8.150 nan 0.000 0.391 141 P HA 0.253 nan 4.420 nan 0.000 0.268 141 P C -0.395 176.816 177.300 -0.148 0.000 1.204 141 P CA 0.101 62.937 63.100 -0.440 0.000 0.768 141 P CB 0.618 31.854 31.700 -0.773 0.000 0.842 142 D N 3.005 123.425 120.400 0.033 0.000 2.365 142 D HA 0.107 4.756 4.640 0.014 0.000 0.237 142 D C 0.387 176.716 176.300 0.049 0.000 1.190 142 D CA -0.145 53.880 54.000 0.043 0.000 0.867 142 D CB -0.062 40.777 40.800 0.065 0.000 1.050 142 D HN 0.257 nan 8.370 nan 0.000 0.491 143 L N 3.035 124.284 121.223 0.044 0.000 2.912 143 L HA 0.096 4.444 4.340 0.014 0.000 0.240 143 L C 1.682 178.584 176.870 0.053 0.000 1.262 143 L CA -0.181 54.696 54.840 0.061 0.000 1.058 143 L CB -0.129 41.984 42.059 0.091 0.000 1.383 143 L HN 0.294 nan 8.230 nan 0.000 0.512 144 S N -1.624 114.103 115.700 0.045 0.000 2.558 144 S HA -0.009 4.469 4.470 0.014 0.000 0.217 144 S C 0.987 175.609 174.600 0.036 0.000 0.975 144 S CA -0.544 57.679 58.200 0.039 0.000 0.912 144 S CB -0.700 62.521 63.200 0.034 0.000 0.776 144 S HN 0.547 nan 8.310 nan 0.000 0.526 145 C N 1.881 121.204 119.300 0.039 0.000 2.403 145 C HA 0.728 5.196 4.460 0.014 0.000 0.361 145 C C 1.304 176.315 174.990 0.036 0.000 1.274 145 C CA -0.237 58.803 59.018 0.037 0.000 2.433 145 C CB 0.889 28.654 27.740 0.041 0.000 2.323 145 C HN 0.528 nan 8.230 nan 0.000 0.614 146 D N -0.846 119.576 120.400 0.037 0.000 2.367 146 D HA 0.145 4.793 4.640 0.014 0.000 0.207 146 D C 0.320 176.640 176.300 0.035 0.000 1.034 146 D CA 0.258 54.278 54.000 0.033 0.000 0.861 146 D CB -0.122 40.697 40.800 0.032 0.000 0.943 146 D HN 0.623 nan 8.370 nan 0.000 0.515 147 T N 0.046 114.631 114.554 0.051 0.000 2.886 147 T HA 0.751 5.109 4.350 0.014 0.000 0.292 147 T C -0.965 173.776 174.700 0.068 0.000 1.012 147 T CA -0.691 61.450 62.100 0.068 0.000 0.982 147 T CB 1.955 70.908 68.868 0.142 0.000 1.018 147 T HN 0.225 nan 8.240 nan 0.000 0.451 148 A N 2.140 124.991 122.820 0.051 0.000 2.355 148 A HA 0.869 5.198 4.320 0.014 0.000 0.324 148 A C -0.900 176.741 177.584 0.095 0.000 1.117 148 A CA -0.653 51.408 52.037 0.040 0.000 0.785 148 A CB 1.267 20.252 19.000 -0.025 0.000 1.254 148 A HN 0.656 nan 8.150 nan 0.000 0.453 149 V N 3.036 123.002 119.914 0.087 0.000 2.487 149 V HA 0.414 4.543 4.120 0.014 0.000 0.298 149 V C -0.512 175.618 176.094 0.060 0.000 1.028 149 V CA -0.170 62.204 62.300 0.123 0.000 0.860 149 V CB 1.379 33.269 31.823 0.111 0.000 0.991 149 V HN 0.741 nan 8.190 nan 0.000 0.427 150 I N 5.636 126.248 120.570 0.070 0.000 2.404 150 I HA 0.459 4.637 4.170 0.014 0.000 0.293 150 I C -0.615 175.530 176.117 0.047 0.000 0.992 150 I CA -0.548 60.775 61.300 0.037 0.000 1.149 150 I CB 1.779 39.800 38.000 0.034 0.000 1.315 150 I HN 0.347 nan 8.210 nan 0.000 0.446 151 L N 5.718 126.958 121.223 0.029 0.000 2.275 151 L HA 0.800 5.149 4.340 0.014 0.000 0.288 151 L C 0.344 177.230 176.870 0.027 0.000 1.046 151 L CA -0.407 54.447 54.840 0.022 0.000 0.805 151 L CB 1.287 43.352 42.059 0.010 0.000 1.193 151 L HN 0.874 nan 8.230 nan 0.000 0.426 152 G N 2.710 111.527 108.800 0.030 0.000 3.055 152 G HA2 -0.096 3.873 3.960 0.014 0.000 0.685 152 G HA3 -0.096 3.873 3.960 0.014 0.000 0.685 152 G C -0.830 174.119 174.900 0.083 0.000 1.212 152 G CA -0.833 44.290 45.100 0.038 0.000 0.822 152 G HN 0.574 nan 8.290 nan 0.000 0.610 153 Q N 0.823 120.677 119.800 0.091 0.000 2.647 153 Q HA 0.489 4.838 4.340 0.014 0.000 0.400 153 Q C 0.957 177.085 176.000 0.215 0.000 0.959 153 Q CA 0.100 56.019 55.803 0.192 0.000 1.079 153 Q CB 1.211 30.032 28.738 0.138 0.000 1.351 153 Q HN 0.928 nan 8.270 nan 0.000 0.411 154 G N -0.150 108.785 108.800 0.225 0.000 2.705 154 G HA2 0.124 4.092 3.960 0.014 0.000 0.299 154 G HA3 0.124 4.092 3.960 0.014 0.000 0.299 154 G C 0.491 175.573 174.900 0.303 0.000 1.315 154 G CA -0.455 44.779 45.100 0.225 0.000 1.045 154 G HN 0.179 nan 8.290 nan 0.000 0.517 155 N N -0.912 117.951 118.700 0.272 0.000 2.223 155 N HA -0.129 4.620 4.740 0.014 0.000 0.185 155 N C 2.417 178.056 175.510 0.215 0.000 1.016 155 N CA 0.677 53.875 53.050 0.246 0.000 0.863 155 N CB -0.137 38.484 38.487 0.224 0.000 0.983 155 N HN 0.189 nan 8.380 nan 0.000 0.429 156 V N 1.594 121.647 119.914 0.232 0.000 2.343 156 V HA -0.213 3.915 4.120 0.014 0.000 0.247 156 V C 2.440 178.646 176.094 0.186 0.000 1.051 156 V CA 1.775 64.216 62.300 0.235 0.000 1.036 156 V CB -0.934 31.056 31.823 0.278 0.000 0.654 156 V HN 0.278 nan 8.190 nan 0.000 0.451 157 A N -0.199 122.719 122.820 0.163 0.000 1.902 157 A HA -0.164 4.164 4.320 0.014 0.000 0.217 157 A C 2.216 179.841 177.584 0.070 0.000 1.181 157 A CA 1.807 53.914 52.037 0.118 0.000 0.623 157 A CB -0.527 18.555 19.000 0.137 0.000 0.818 157 A HN 0.504 nan 8.150 nan 0.000 0.443 158 L N -0.679 120.575 121.223 0.051 0.000 2.083 158 L HA -0.188 4.160 4.340 0.014 0.000 0.209 158 L C 2.141 178.988 176.870 -0.038 0.000 1.083 158 L CA 1.435 56.230 54.840 -0.076 0.000 0.752 158 L CB -0.773 41.196 42.059 -0.151 0.000 0.899 158 L HN 0.311 nan 8.230 nan 0.000 0.433 159 D N -0.070 120.370 120.400 0.067 0.000 2.084 159 D HA -0.157 4.491 4.640 0.014 0.000 0.194 159 D C 2.320 178.695 176.300 0.125 0.000 0.990 159 D CA 1.148 55.202 54.000 0.089 0.000 0.826 159 D CB -0.251 40.669 40.800 0.200 0.000 0.971 159 D HN 0.043 nan 8.370 nan 0.000 0.453 160 V N 1.200 121.233 119.914 0.198 0.000 2.407 160 V HA -0.235 3.893 4.120 0.014 0.000 0.248 160 V C 2.443 178.587 176.094 0.083 0.000 1.055 160 V CA 1.795 64.243 62.300 0.247 0.000 1.049 160 V CB -0.748 31.174 31.823 0.165 0.000 0.662 160 V HN 0.195 nan 8.190 nan 0.000 0.455 161 A N -0.156 122.658 122.820 -0.009 0.000 1.898 161 A HA -0.231 4.098 4.320 0.014 0.000 0.216 161 A C 2.412 179.932 177.584 -0.107 0.000 1.181 161 A CA 1.895 53.889 52.037 -0.070 0.000 0.620 161 A CB -0.539 18.392 19.000 -0.114 0.000 0.819 161 A HN 0.478 nan 8.150 nan 0.000 0.442 162 R N -0.401 120.013 120.500 -0.143 0.000 2.081 162 R HA -0.109 4.239 4.340 0.014 0.000 0.235 162 R C 1.815 178.037 176.300 -0.130 0.000 1.131 162 R CA 1.669 57.662 56.100 -0.179 0.000 0.960 162 R CB -0.272 29.909 30.300 -0.199 0.000 0.856 162 R HN 0.439 nan 8.270 nan 0.000 0.436 163 I N 1.150 121.663 120.570 -0.095 0.000 2.252 163 I HA -0.246 3.932 4.170 0.014 0.000 0.245 163 I C 2.282 178.395 176.117 -0.008 0.000 1.102 163 I CA 1.199 62.425 61.300 -0.122 0.000 1.385 163 I CB -0.935 36.911 38.000 -0.256 0.000 1.064 163 I HN 0.297 nan 8.210 nan 0.000 0.414 164 L N -0.210 121.055 121.223 0.070 0.000 2.131 164 L HA -0.152 4.196 4.340 0.014 0.000 0.210 164 L C 2.199 179.075 176.870 0.011 0.000 1.092 164 L CA 1.085 55.975 54.840 0.083 0.000 0.759 164 L CB -0.198 41.886 42.059 0.043 0.000 0.903 164 L HN 0.216 nan 8.230 nan 0.000 0.435 165 L N -1.801 119.399 121.223 -0.038 0.000 2.664 165 L HA 0.125 4.473 4.340 0.014 0.000 0.233 165 L C 0.636 177.457 176.870 -0.083 0.000 1.113 165 L CA -0.219 54.590 54.840 -0.053 0.000 0.896 165 L CB 0.076 42.103 42.059 -0.054 0.000 1.163 165 L HN 0.038 nan 8.230 nan 0.000 0.497 166 T N 2.333 116.826 114.554 -0.102 0.000 2.916 166 T HA 0.116 4.474 4.350 0.014 0.000 0.303 166 T C -2.283 172.324 174.700 -0.155 0.000 1.025 166 T CA -0.772 61.245 62.100 -0.137 0.000 1.142 166 T CB 0.613 69.408 68.868 -0.121 0.000 0.947 166 T HN -0.090 nan 8.240 nan 0.000 0.544 167 P HA 0.105 nan 4.420 nan 0.000 0.260 167 P C -1.921 175.298 177.300 -0.136 0.000 1.185 167 P CA -1.196 61.754 63.100 -0.250 0.000 0.763 167 P CB 0.108 31.495 31.700 -0.521 0.000 0.776 168 P HA -0.206 nan 4.420 nan 0.000 0.217 168 P C 0.786 178.097 177.300 0.019 0.000 1.148 168 P CA 1.458 64.545 63.100 -0.022 0.000 0.828 168 P CB -0.020 31.672 31.700 -0.014 0.000 0.783 169 D N -1.809 118.629 120.400 0.062 0.000 2.218 169 D HA -0.159 4.489 4.640 0.014 0.000 0.204 169 D C 1.570 177.969 176.300 0.165 0.000 0.976 169 D CA 1.035 55.099 54.000 0.107 0.000 0.853 169 D CB -0.825 40.052 40.800 0.128 0.000 0.939 169 D HN 0.462 nan 8.370 nan 0.000 0.481 170 H N -0.721 118.322 119.070 -0.046 0.000 2.556 170 H HA 0.030 4.594 4.556 0.014 0.000 0.268 170 H C 0.922 176.209 175.328 -0.069 0.000 0.996 170 H CA -0.079 55.938 56.048 -0.052 0.000 1.157 170 H CB 0.640 30.372 29.762 -0.051 0.000 1.355 170 H HN 0.010 nan 8.280 nan 0.000 0.597 171 L N 0.173 121.419 121.223 0.040 0.000 2.693 171 L HA 0.076 4.424 4.340 0.014 0.000 0.235 171 L C 1.767 178.607 176.870 -0.050 0.000 1.127 171 L CA 0.511 55.328 54.840 -0.038 0.000 0.914 171 L CB 0.142 42.153 42.059 -0.080 0.000 1.193 171 L HN 0.151 nan 8.230 nan 0.000 0.502 172 E N 0.173 120.355 120.200 -0.030 0.000 2.118 172 E HA -0.211 4.148 4.350 0.014 0.000 0.195 172 E C 1.054 177.627 176.600 -0.046 0.000 0.992 172 E CA 1.114 57.492 56.400 -0.036 0.000 0.804 172 E CB 0.138 29.822 29.700 -0.026 0.000 0.741 172 E HN 0.368 nan 8.360 nan 0.000 0.458 173 K N 0.876 121.247 120.400 -0.048 0.000 2.410 173 K HA 0.049 4.377 4.320 0.014 0.000 0.200 173 K C 0.517 177.085 176.600 -0.054 0.000 1.023 173 K CA 0.087 56.344 56.287 -0.051 0.000 1.149 173 K CB 0.727 33.196 32.500 -0.052 0.000 0.859 173 K HN 0.145 nan 8.250 nan 0.000 0.514 174 T N -1.091 113.426 114.554 -0.061 0.000 2.849 174 T HA 0.067 4.426 4.350 0.014 0.000 0.276 174 T C 0.742 175.403 174.700 -0.066 0.000 0.971 174 T CA -0.679 61.382 62.100 -0.066 0.000 0.949 174 T CB 1.158 69.975 68.868 -0.085 0.000 1.093 174 T HN 0.063 nan 8.240 nan 0.000 0.545 175 D N -0.534 119.829 120.400 -0.061 0.000 2.336 175 D HA 0.090 4.738 4.640 0.014 0.000 0.228 175 D C 0.723 176.983 176.300 -0.066 0.000 1.120 175 D CA -0.610 53.356 54.000 -0.055 0.000 0.839 175 D CB -0.890 39.886 40.800 -0.040 0.000 0.932 175 D HN 0.657 nan 8.370 nan 0.000 0.509 176 I N 1.878 122.391 120.570 -0.094 0.000 2.932 176 I HA -0.077 4.101 4.170 0.014 0.000 0.295 176 I C 0.626 176.662 176.117 -0.135 0.000 1.227 176 I CA 0.131 61.353 61.300 -0.129 0.000 1.429 176 I CB 0.640 38.523 38.000 -0.195 0.000 1.339 176 I HN 0.117 nan 8.210 nan 0.000 0.589 177 T N 2.952 117.399 114.554 -0.178 0.000 2.926 177 T HA 0.072 4.430 4.350 0.014 0.000 0.307 177 T C 1.106 175.700 174.700 -0.177 0.000 1.059 177 T CA 0.041 62.035 62.100 -0.176 0.000 1.122 177 T CB 1.044 69.773 68.868 -0.232 0.000 0.972 177 T HN 0.793 nan 8.240 nan 0.000 0.545 178 E N 2.400 122.530 120.200 -0.117 0.000 2.110 178 E HA -0.167 4.191 4.350 0.014 0.000 0.193 178 E C 2.202 178.744 176.600 -0.097 0.000 0.988 178 E CA 1.059 57.405 56.400 -0.091 0.000 0.804 178 E CB -0.582 29.084 29.700 -0.057 0.000 0.745 178 E HN 0.778 nan 8.360 nan 0.000 0.458 179 A N 1.816 124.569 122.820 -0.112 0.000 1.902 179 A HA 0.014 4.342 4.320 0.014 0.000 0.217 179 A C 2.523 180.032 177.584 -0.125 0.000 1.181 179 A CA 1.828 53.819 52.037 -0.076 0.000 0.623 179 A CB -0.771 18.207 19.000 -0.038 0.000 0.818 179 A HN 0.427 nan 8.150 nan 0.000 0.443 180 A N -0.612 121.973 122.820 -0.392 0.000 1.898 180 A HA 0.017 4.345 4.320 0.014 0.000 0.216 180 A C 2.106 179.540 177.584 -0.249 0.000 1.181 180 A CA 1.627 53.267 52.037 -0.661 0.000 0.620 180 A CB -0.599 17.608 19.000 -1.322 0.000 0.819 180 A HN 0.657 nan 8.150 nan 0.000 0.442 181 L N 0.328 121.430 121.223 -0.201 0.000 2.042 181 L HA -0.057 4.292 4.340 0.014 0.000 0.210 181 L C 2.363 179.215 176.870 -0.031 0.000 1.076 181 L CA 2.306 57.084 54.840 -0.104 0.000 0.749 181 L CB -1.131 40.868 42.059 -0.100 0.000 0.893 181 L HN 0.307 nan 8.230 nan 0.000 0.432 182 G N -0.979 107.809 108.800 -0.020 0.000 2.459 182 G HA2 -0.309 3.659 3.960 0.014 0.000 0.217 182 G HA3 -0.309 3.659 3.960 0.014 0.000 0.217 182 G C 1.620 176.559 174.900 0.065 0.000 1.183 182 G CA 1.012 46.124 45.100 0.020 0.000 0.776 182 G HN 0.653 nan 8.290 nan 0.000 0.552 183 A N 0.404 123.298 122.820 0.123 0.000 1.940 183 A HA 0.061 4.390 4.320 0.014 0.000 0.219 183 A C 2.451 180.139 177.584 0.173 0.000 1.176 183 A CA 1.411 53.565 52.037 0.195 0.000 0.631 183 A CB -0.395 18.844 19.000 0.399 0.000 0.814 183 A HN 0.374 nan 8.150 nan 0.000 0.446 184 L N -1.280 120.034 121.223 0.152 0.000 2.141 184 L HA -0.127 4.222 4.340 0.014 0.000 0.209 184 L C 2.762 179.670 176.870 0.065 0.000 1.094 184 L CA 0.984 55.895 54.840 0.118 0.000 0.763 184 L CB -0.389 41.713 42.059 0.071 0.000 0.908 184 L HN 0.347 nan 8.230 nan 0.000 0.437 185 R N -0.353 120.174 120.500 0.045 0.000 2.152 185 R HA -0.125 4.223 4.340 0.014 0.000 0.232 185 R C 1.790 178.112 176.300 0.035 0.000 1.117 185 R CA 0.822 56.939 56.100 0.029 0.000 0.981 185 R CB -0.057 30.255 30.300 0.020 0.000 0.870 185 R HN 0.382 nan 8.270 nan 0.000 0.451 186 Q N 0.061 119.891 119.800 0.050 0.000 2.319 186 Q HA 0.108 4.456 4.340 0.014 0.000 0.202 186 Q C 0.483 176.514 176.000 0.051 0.000 0.896 186 Q CA 0.070 55.901 55.803 0.047 0.000 0.942 186 Q CB 0.723 29.492 28.738 0.051 0.000 1.083 186 Q HN 0.033 nan 8.270 nan 0.000 0.510 187 S N 0.816 116.554 115.700 0.063 0.000 2.560 187 S HA 0.075 4.553 4.470 0.014 0.000 0.284 187 S C 0.870 175.496 174.600 0.044 0.000 1.327 187 S CA -0.064 58.175 58.200 0.065 0.000 1.055 187 S CB 0.594 63.846 63.200 0.087 0.000 0.868 187 S HN 0.228 nan 8.310 nan 0.000 0.506 188 R N 2.508 123.032 120.500 0.040 0.000 2.393 188 R HA 0.196 4.545 4.340 0.014 0.000 0.244 188 R C -0.406 175.909 176.300 0.025 0.000 0.920 188 R CA -0.161 55.956 56.100 0.029 0.000 1.076 188 R CB 0.355 30.673 30.300 0.028 0.000 1.119 188 R HN 0.434 nan 8.270 nan 0.000 0.524 189 V N 2.210 122.142 119.914 0.030 0.000 2.485 189 V HA -0.005 4.124 4.120 0.014 0.000 0.287 189 V C 0.976 177.071 176.094 0.003 0.000 1.022 189 V CA 0.867 63.179 62.300 0.020 0.000 1.067 189 V CB 1.033 32.871 31.823 0.025 0.000 0.967 189 V HN 0.254 nan 8.190 nan 0.000 0.479 190 K N 2.100 122.495 120.400 -0.009 0.000 2.402 190 K HA 0.227 4.555 4.320 0.014 0.000 0.203 190 K C 0.097 176.662 176.600 -0.058 0.000 1.077 190 K CA 0.114 56.387 56.287 -0.024 0.000 1.051 190 K CB 1.052 33.543 32.500 -0.015 0.000 0.907 190 K HN 0.673 nan 8.250 nan 0.000 0.554 191 T N 1.085 115.592 114.554 -0.079 0.000 2.921 191 T HA 0.374 4.732 4.350 0.014 0.000 0.297 191 T C -1.137 173.433 174.700 -0.217 0.000 1.013 191 T CA -0.542 61.445 62.100 -0.190 0.000 0.990 191 T CB 2.501 71.256 68.868 -0.189 0.000 1.023 191 T HN -0.277 nan 8.240 nan 0.000 0.447 192 V N 3.120 122.854 119.914 -0.300 0.000 2.483 192 V HA 0.516 4.644 4.120 0.014 0.000 0.297 192 V C -1.248 174.668 176.094 -0.295 0.000 1.027 192 V CA -1.039 61.146 62.300 -0.192 0.000 0.855 192 V CB 1.600 33.390 31.823 -0.054 0.000 0.995 192 V HN 0.887 nan 8.190 nan 0.000 0.424 193 W N 4.963 126.295 121.300 0.053 0.000 2.478 193 W HA 0.735 5.403 4.660 0.013 0.000 0.318 193 W C -0.267 176.270 176.519 0.031 0.000 1.062 193 W CA -0.511 56.857 57.345 0.038 0.000 1.210 193 W CB 1.439 30.899 29.460 0.000 0.000 1.325 193 W HN 0.366 nan 8.180 nan 0.000 0.496 194 I N 4.589 125.329 120.570 0.283 0.000 2.359 194 I HA 0.261 4.439 4.170 0.014 0.000 0.284 194 I C -0.563 175.598 176.117 0.074 0.000 1.018 194 I CA -0.991 60.407 61.300 0.164 0.000 1.173 194 I CB 0.652 38.757 38.000 0.176 0.000 1.326 194 I HN -0.017 nan 8.210 nan 0.000 0.462 195 V N 5.244 125.179 119.914 0.034 0.000 2.370 195 V HA 0.643 4.771 4.120 0.014 0.000 0.279 195 V C 0.653 176.707 176.094 -0.067 0.000 1.029 195 V CA -0.458 61.808 62.300 -0.055 0.000 0.870 195 V CB 1.310 33.119 31.823 -0.023 0.000 0.984 195 V HN 0.853 nan 8.190 nan 0.000 0.451 196 G N 3.337 112.052 108.800 -0.141 0.000 2.416 196 G HA2 0.505 4.474 3.960 0.014 0.000 0.329 196 G HA3 0.505 4.474 3.960 0.014 0.000 0.329 196 G C 0.375 175.243 174.900 -0.052 0.000 1.173 196 G CA -0.712 44.345 45.100 -0.072 0.000 0.929 196 G HN 0.663 nan 8.290 nan 0.000 0.475 197 R N 0.217 120.708 120.500 -0.015 0.000 2.115 197 R HA 0.029 4.377 4.340 0.014 0.000 0.230 197 R C 1.476 177.791 176.300 0.026 0.000 1.111 197 R CA 0.761 56.869 56.100 0.013 0.000 0.976 197 R CB 0.084 30.395 30.300 0.019 0.000 0.870 197 R HN 0.453 nan 8.270 nan 0.000 0.445 198 R N -0.570 119.923 120.500 -0.011 0.000 2.596 198 R HA 0.360 4.708 4.340 0.014 0.000 0.216 198 R C 0.596 176.728 176.300 -0.280 0.000 1.348 198 R CA -0.373 55.708 56.100 -0.031 0.000 1.009 198 R CB 0.182 30.480 30.300 -0.004 0.000 1.947 198 R HN 0.099 nan 8.270 nan 0.000 0.526 199 G N -0.286 108.322 108.800 -0.319 0.000 2.795 199 G HA2 0.279 4.248 3.960 0.014 0.000 0.267 199 G HA3 0.279 4.248 3.960 0.014 0.000 0.267 199 G C -2.130 172.347 174.900 -0.705 0.000 1.362 199 G CA -1.111 43.524 45.100 -0.775 0.000 1.048 199 G HN 0.199 nan 8.290 nan 0.000 0.547 200 P HA -0.062 nan 4.420 nan 0.000 0.215 200 P C 2.002 179.132 177.300 -0.282 0.000 1.153 200 P CA 0.859 63.450 63.100 -0.849 0.000 0.853 200 P CB 0.111 31.263 31.700 -0.913 0.000 0.788 201 L N -1.605 119.481 121.223 -0.227 0.000 2.362 201 L HA -0.153 4.195 4.340 0.014 0.000 0.219 201 L C 1.741 178.555 176.870 -0.093 0.000 1.134 201 L CA 1.277 56.053 54.840 -0.107 0.000 0.807 201 L CB -0.639 41.376 42.059 -0.074 0.000 0.927 201 L HN -0.044 nan 8.230 nan 0.000 0.447 202 Q N -0.931 118.803 119.800 -0.111 0.000 2.319 202 Q HA 0.082 4.431 4.340 0.014 0.000 0.202 202 Q C 0.320 176.252 176.000 -0.113 0.000 0.896 202 Q CA -0.077 55.675 55.803 -0.085 0.000 0.942 202 Q CB 0.215 28.918 28.738 -0.058 0.000 1.083 202 Q HN 0.366 nan 8.270 nan 0.000 0.510 203 V N -1.858 117.953 119.914 -0.171 0.000 3.032 203 V HA 0.304 4.432 4.120 0.014 0.000 0.307 203 V C 0.833 176.710 176.094 -0.361 0.000 1.097 203 V CA 0.479 62.563 62.300 -0.361 0.000 1.191 203 V CB 0.989 32.344 31.823 -0.780 0.000 0.964 203 V HN 0.135 nan 8.190 nan 0.000 0.494 204 A N 3.430 126.044 122.820 -0.344 0.000 2.390 204 A HA 0.518 4.846 4.320 0.014 0.000 0.232 204 A C 0.571 178.118 177.584 -0.061 0.000 1.233 204 A CA -0.202 51.748 52.037 -0.145 0.000 0.907 204 A CB -0.418 18.559 19.000 -0.037 0.000 0.967 204 A HN 1.102 nan 8.150 nan 0.000 0.512 205 F N 0.493 120.497 119.950 0.090 0.000 2.375 205 F HA 0.659 5.194 4.527 0.013 0.000 0.313 205 F C 0.497 176.343 175.800 0.077 0.000 1.176 205 F CA -0.699 57.352 58.000 0.085 0.000 1.142 205 F CB -0.428 38.622 39.000 0.084 0.000 1.275 205 F HN -0.006 nan 8.300 nan 0.000 0.544 206 T N -1.298 113.485 114.554 0.382 0.000 2.949 206 T HA 0.435 4.793 4.350 0.014 0.000 0.287 206 T C 0.784 175.617 174.700 0.222 0.000 1.034 206 T CA -0.630 61.614 62.100 0.241 0.000 1.018 206 T CB 1.625 70.576 68.868 0.139 0.000 1.135 206 T HN 0.858 nan 8.240 nan 0.000 0.532 207 I N 0.364 121.024 120.570 0.150 0.000 2.394 207 I HA -0.025 4.153 4.170 0.014 0.000 0.251 207 I C 2.604 178.757 176.117 0.059 0.000 1.136 207 I CA 1.200 62.569 61.300 0.116 0.000 1.425 207 I CB -0.195 37.861 38.000 0.094 0.000 1.079 207 I HN 0.826 nan 8.210 nan 0.000 0.425 208 K N 0.845 121.266 120.400 0.036 0.000 2.032 208 K HA -0.259 4.069 4.320 0.014 0.000 0.209 208 K C 1.817 178.411 176.600 -0.010 0.000 1.048 208 K CA 2.100 58.386 56.287 -0.000 0.000 0.927 208 K CB -0.004 32.474 32.500 -0.037 0.000 0.712 208 K HN 0.264 nan 8.250 nan 0.000 0.441 209 E N 0.924 121.121 120.200 -0.004 0.000 2.072 209 E HA -0.177 4.181 4.350 0.014 0.000 0.191 209 E C 1.805 178.317 176.600 -0.147 0.000 0.985 209 E CA 0.956 57.340 56.400 -0.026 0.000 0.801 209 E CB -0.263 29.452 29.700 0.025 0.000 0.750 209 E HN 0.251 nan 8.360 nan 0.000 0.452 210 L N 0.925 122.058 121.223 -0.150 0.000 2.046 210 L HA -0.100 4.248 4.340 0.014 0.000 0.208 210 L C 2.257 179.047 176.870 -0.133 0.000 1.077 210 L CA 1.818 56.507 54.840 -0.253 0.000 0.747 210 L CB -0.255 41.749 42.059 -0.092 0.000 0.896 210 L HN -0.033 nan 8.230 nan 0.000 0.432 211 R N -0.433 120.041 120.500 -0.043 0.000 2.096 211 R HA -0.169 4.179 4.340 0.014 0.000 0.235 211 R C 2.162 178.438 176.300 -0.041 0.000 1.127 211 R CA 1.701 57.795 56.100 -0.009 0.000 0.968 211 R CB -0.204 30.103 30.300 0.013 0.000 0.861 211 R HN 0.538 nan 8.270 nan 0.000 0.440 212 E N -0.084 120.076 120.200 -0.067 0.000 2.118 212 E HA -0.251 4.108 4.350 0.014 0.000 0.195 212 E C 1.867 178.373 176.600 -0.157 0.000 0.992 212 E CA 1.592 57.949 56.400 -0.072 0.000 0.804 212 E CB -0.066 29.613 29.700 -0.035 0.000 0.741 212 E HN 0.221 nan 8.360 nan 0.000 0.458 213 M N 0.382 119.800 119.600 -0.304 0.000 2.099 213 M HA -0.087 4.401 4.480 0.014 0.000 0.262 213 M C 1.938 178.074 176.300 -0.272 0.000 1.067 213 M CA 1.367 56.307 55.300 -0.600 0.000 1.124 213 M CB -0.043 31.852 32.600 -1.175 0.000 1.353 213 M HN 0.044 nan 8.290 nan 0.000 0.410 214 I N -0.463 120.118 120.570 0.019 0.000 2.208 214 I HA -0.332 3.846 4.170 0.014 0.000 0.245 214 I C 1.718 177.939 176.117 0.173 0.000 1.097 214 I CA 1.398 62.883 61.300 0.308 0.000 1.363 214 I CB -0.528 37.603 38.000 0.219 0.000 1.051 214 I HN 0.417 nan 8.210 nan 0.000 0.413 215 Q N 0.294 120.133 119.800 0.066 0.000 2.360 215 Q HA 0.102 4.450 4.340 0.014 0.000 0.202 215 Q C 0.234 176.253 176.000 0.031 0.000 0.915 215 Q CA -0.282 55.550 55.803 0.048 0.000 0.943 215 Q CB 0.383 29.137 28.738 0.027 0.000 1.064 215 Q HN 0.284 nan 8.270 nan 0.000 0.511 216 L N 3.152 124.381 121.223 0.010 0.000 2.562 216 L HA 0.093 4.442 4.340 0.014 0.000 0.271 216 L C -2.360 174.510 176.870 -0.001 0.000 1.167 216 L CA -1.446 53.381 54.840 -0.022 0.000 0.917 216 L CB 0.257 42.262 42.059 -0.090 0.000 1.187 216 L HN -0.122 nan 8.230 nan 0.000 0.482 217 P HA 0.236 nan 4.420 nan 0.000 0.268 217 P C 0.581 177.839 177.300 -0.071 0.000 1.204 217 P CA 0.736 63.823 63.100 -0.020 0.000 0.768 217 P CB 0.770 32.480 31.700 0.016 0.000 0.842 218 G N 1.160 109.936 108.800 -0.039 0.000 2.176 218 G HA2 -0.190 3.778 3.960 0.014 0.000 0.253 218 G HA3 -0.190 3.778 3.960 0.014 0.000 0.253 218 G C 0.261 175.151 174.900 -0.017 0.000 0.979 218 G CA 0.382 45.455 45.100 -0.045 0.000 0.641 218 G HN 0.865 nan 8.290 nan 0.000 0.530 219 T N -2.097 112.466 114.554 0.016 0.000 2.916 219 T HA 0.807 5.165 4.350 0.014 0.000 0.292 219 T C -0.282 174.457 174.700 0.065 0.000 1.064 219 T CA -0.131 62.005 62.100 0.060 0.000 1.011 219 T CB 2.283 71.246 68.868 0.159 0.000 1.152 219 T HN 1.092 nan 8.240 nan 0.000 0.510 220 R N 0.054 120.567 120.500 0.021 0.000 2.795 220 R HA 0.764 5.113 4.340 0.014 0.000 0.275 220 R C -3.135 173.010 176.300 -0.258 0.000 0.981 220 R CA -2.234 53.832 56.100 -0.057 0.000 0.917 220 R CB 1.717 31.968 30.300 -0.082 0.000 1.202 220 R HN 0.411 nan 8.270 nan 0.000 0.469 221 P HA 0.299 nan 4.420 nan 0.000 0.290 221 P C -0.934 176.006 177.300 -0.602 0.000 1.275 221 P CA -0.702 61.878 63.100 -0.867 0.000 0.841 221 P CB 1.342 32.712 31.700 -0.550 0.000 1.042 222 M N 3.341 122.529 119.600 -0.686 0.000 1.987 222 M HA 0.385 4.873 4.480 0.014 0.000 0.298 222 M C -0.696 175.527 176.300 -0.130 0.000 0.892 222 M CA -0.176 54.949 55.300 -0.292 0.000 0.885 222 M CB 0.944 33.422 32.600 -0.202 0.000 1.469 222 M HN 0.134 nan 8.290 nan 0.000 0.389 223 L N 1.441 122.630 121.223 -0.056 0.000 2.346 223 L HA 0.539 4.887 4.340 0.014 0.000 0.276 223 L C -0.302 176.687 176.870 0.199 0.000 1.006 223 L CA -0.832 54.087 54.840 0.132 0.000 0.817 223 L CB 1.966 44.075 42.059 0.084 0.000 1.272 223 L HN 0.436 nan 8.230 nan 0.000 0.421 224 D N 4.735 125.331 120.400 0.326 0.000 2.347 224 D HA 0.183 4.831 4.640 0.014 0.000 0.235 224 D C -1.540 174.982 176.300 0.370 0.000 1.149 224 D CA -2.028 52.135 54.000 0.271 0.000 0.850 224 D CB 1.797 42.737 40.800 0.234 0.000 1.061 224 D HN 0.208 nan 8.370 nan 0.000 0.487 225 P HA -0.191 nan 4.420 nan 0.000 0.217 225 P C 1.009 178.476 177.300 0.278 0.000 1.148 225 P CA 0.939 64.203 63.100 0.272 0.000 0.828 225 P CB 0.182 31.959 31.700 0.129 0.000 0.783 226 A N 0.191 123.127 122.820 0.194 0.000 2.070 226 A HA -0.171 4.158 4.320 0.014 0.000 0.220 226 A C 1.889 179.546 177.584 0.123 0.000 1.159 226 A CA 1.664 53.780 52.037 0.131 0.000 0.656 226 A CB -1.075 17.980 19.000 0.092 0.000 0.800 226 A HN 0.085 nan 8.150 nan 0.000 0.453 227 D N -1.236 119.260 120.400 0.159 0.000 2.312 227 D HA -0.023 4.626 4.640 0.014 0.000 0.211 227 D C 0.504 176.558 176.300 -0.410 0.000 0.964 227 D CA 0.871 54.835 54.000 -0.060 0.000 0.877 227 D CB -0.156 40.575 40.800 -0.114 0.000 0.924 227 D HN 0.562 nan 8.370 nan 0.000 0.515 228 F N 0.490 120.460 119.950 0.033 0.000 2.653 228 F HA 0.205 4.740 4.527 0.013 0.000 0.304 228 F C 0.901 176.706 175.800 0.009 0.000 1.092 228 F CA -0.552 57.449 58.000 0.000 0.000 1.279 228 F CB -0.029 38.980 39.000 0.015 0.000 1.044 228 F HN -0.159 nan 8.300 nan 0.000 0.564 229 L N -0.255 121.039 121.223 0.118 0.000 2.490 229 L HA 0.544 4.892 4.340 0.014 0.000 0.274 229 L C 1.089 177.989 176.870 0.050 0.000 1.201 229 L CA 0.377 55.266 54.840 0.082 0.000 0.869 229 L CB 0.529 42.619 42.059 0.051 0.000 1.123 229 L HN 0.384 nan 8.230 nan 0.000 0.484 230 G N 2.946 111.777 108.800 0.051 0.000 2.143 230 G HA2 -0.321 3.647 3.960 0.014 0.000 0.248 230 G HA3 -0.321 3.647 3.960 0.014 0.000 0.248 230 G C 0.307 175.232 174.900 0.041 0.000 0.991 230 G CA 0.469 45.589 45.100 0.034 0.000 0.689 230 G HN 0.801 nan 8.290 nan 0.000 0.522 231 L N -0.053 121.213 121.223 0.072 0.000 2.068 231 L HA 0.226 4.574 4.340 0.014 0.000 0.204 231 L C 2.755 179.664 176.870 0.064 0.000 1.076 231 L CA 2.935 57.822 54.840 0.078 0.000 0.753 231 L CB -0.567 41.588 42.059 0.160 0.000 0.910 231 L HN 0.307 nan 8.230 nan 0.000 0.439 232 Q N 0.039 119.876 119.800 0.063 0.000 2.133 232 Q HA -0.289 4.060 4.340 0.014 0.000 0.208 232 Q C 1.819 177.839 176.000 0.033 0.000 0.991 232 Q CA 2.496 58.326 55.803 0.045 0.000 0.867 232 Q CB -0.446 28.315 28.738 0.038 0.000 0.911 232 Q HN 0.608 nan 8.270 nan 0.000 0.417 233 D N -1.000 119.417 120.400 0.030 0.000 2.104 233 D HA -0.150 4.498 4.640 0.014 0.000 0.194 233 D C 1.652 177.963 176.300 0.018 0.000 0.994 233 D CA 1.387 55.400 54.000 0.021 0.000 0.830 233 D CB -0.115 40.695 40.800 0.017 0.000 0.959 233 D HN 0.191 nan 8.370 nan 0.000 0.452 234 R N 0.318 120.830 120.500 0.019 0.000 2.307 234 R HA 0.077 4.425 4.340 0.014 0.000 0.199 234 R C 1.506 177.815 176.300 0.015 0.000 1.000 234 R CA 0.391 56.499 56.100 0.013 0.000 1.023 234 R CB -0.046 30.258 30.300 0.007 0.000 0.908 234 R HN 0.370 nan 8.270 nan 0.000 0.473 235 I N -1.909 118.675 120.570 0.023 0.000 3.928 235 I HA 0.099 4.277 4.170 0.014 0.000 0.335 235 I C 1.303 177.433 176.117 0.022 0.000 1.325 235 I CA -0.181 61.133 61.300 0.024 0.000 1.107 235 I CB 0.240 38.261 38.000 0.035 0.000 1.014 235 I HN -0.027 nan 8.210 nan 0.000 0.400 236 K N 1.198 121.609 120.400 0.019 0.000 2.283 236 K HA -0.034 4.294 4.320 0.014 0.000 0.202 236 K C 0.598 177.206 176.600 0.014 0.000 1.048 236 K CA 1.146 57.443 56.287 0.017 0.000 0.948 236 K CB -0.008 32.500 32.500 0.015 0.000 0.742 236 K HN 0.370 nan 8.250 nan 0.000 0.458 237 E N 0.820 121.027 120.200 0.012 0.000 2.558 237 E HA 0.224 4.582 4.350 0.014 0.000 0.205 237 E C -0.186 176.421 176.600 0.011 0.000 1.006 237 E CA -0.101 56.306 56.400 0.010 0.000 0.961 237 E CB 0.998 30.703 29.700 0.008 0.000 1.044 237 E HN 0.386 nan 8.360 nan 0.000 0.465 238 A N 1.138 123.966 122.820 0.014 0.000 2.332 238 A HA 0.591 4.919 4.320 0.014 0.000 0.258 238 A C 0.533 178.126 177.584 0.016 0.000 1.087 238 A CA -0.020 52.026 52.037 0.014 0.000 0.802 238 A CB 0.450 19.461 19.000 0.018 0.000 1.042 238 A HN 0.195 nan 8.150 nan 0.000 0.489 239 A N 0.958 123.787 122.820 0.015 0.000 2.483 239 A HA 0.324 4.653 4.320 0.014 0.000 0.238 239 A C 1.447 179.044 177.584 0.020 0.000 1.070 239 A CA -0.309 51.738 52.037 0.016 0.000 0.770 239 A CB 0.089 19.098 19.000 0.015 0.000 1.008 239 A HN 0.855 nan 8.150 nan 0.000 0.497 240 R N 1.594 122.106 120.500 0.020 0.000 2.133 240 R HA -0.183 4.165 4.340 0.014 0.000 0.245 240 R C -0.798 175.519 176.300 0.028 0.000 1.137 240 R CA 2.420 58.534 56.100 0.023 0.000 0.947 240 R CB -2.270 28.043 30.300 0.020 0.000 0.865 240 R HN 0.609 nan 8.270 nan 0.000 0.437 241 P HA -0.093 nan 4.420 nan 0.000 0.214 241 P C 1.303 178.630 177.300 0.044 0.000 1.162 241 P CA 1.071 64.193 63.100 0.037 0.000 0.879 241 P CB -0.116 31.605 31.700 0.034 0.000 0.786 242 R N 0.858 121.380 120.500 0.037 0.000 2.096 242 R HA -0.165 4.183 4.340 0.014 0.000 0.240 242 R C 2.238 178.566 176.300 0.046 0.000 1.139 242 R CA 1.911 58.034 56.100 0.038 0.000 0.952 242 R CB -1.141 29.174 30.300 0.025 0.000 0.854 242 R HN 0.048 nan 8.270 nan 0.000 0.436 243 K N -0.147 120.277 120.400 0.039 0.000 2.097 243 K HA -0.177 4.151 4.320 0.014 0.000 0.206 243 K C 2.198 178.828 176.600 0.050 0.000 1.049 243 K CA 1.576 57.888 56.287 0.042 0.000 0.933 243 K CB -0.148 32.371 32.500 0.032 0.000 0.717 243 K HN 0.129 nan 8.250 nan 0.000 0.442 244 R N 0.502 121.032 120.500 0.050 0.000 2.092 244 R HA -0.129 4.220 4.340 0.014 0.000 0.231 244 R C 2.402 178.745 176.300 0.072 0.000 1.119 244 R CA 1.142 57.274 56.100 0.053 0.000 0.970 244 R CB -0.242 30.086 30.300 0.046 0.000 0.864 244 R HN 0.223 nan 8.270 nan 0.000 0.440 245 L N 0.609 121.884 121.223 0.088 0.000 1.994 245 L HA -0.168 4.180 4.340 0.014 0.000 0.208 245 L C 2.146 179.102 176.870 0.143 0.000 1.071 245 L CA 1.786 56.704 54.840 0.130 0.000 0.745 245 L CB -0.359 41.783 42.059 0.139 0.000 0.892 245 L HN 0.202 nan 8.230 nan 0.000 0.431 246 M N -0.668 119.002 119.600 0.117 0.000 2.108 246 M HA -0.221 4.267 4.480 0.014 0.000 0.261 246 M C 2.178 178.541 176.300 0.104 0.000 1.066 246 M CA 1.652 57.029 55.300 0.129 0.000 1.107 246 M CB -1.279 31.381 32.600 0.100 0.000 1.356 246 M HN 0.386 nan 8.290 nan 0.000 0.406 247 E N 0.176 120.421 120.200 0.074 0.000 2.153 247 E HA -0.199 4.160 4.350 0.014 0.000 0.194 247 E C 1.998 178.620 176.600 0.036 0.000 0.988 247 E CA 0.884 57.312 56.400 0.047 0.000 0.811 247 E CB -0.219 29.504 29.700 0.039 0.000 0.746 247 E HN 0.280 nan 8.360 nan 0.000 0.466 248 L N 0.784 122.044 121.223 0.061 0.000 2.072 248 L HA -0.118 4.230 4.340 0.014 0.000 0.205 248 L C 1.985 178.886 176.870 0.051 0.000 1.079 248 L CA 1.418 56.294 54.840 0.059 0.000 0.752 248 L CB -0.254 41.855 42.059 0.082 0.000 0.906 248 L HN 0.099 nan 8.230 nan 0.000 0.436 249 L N -1.103 120.176 121.223 0.093 0.000 2.012 249 L HA -0.258 4.090 4.340 0.014 0.000 0.210 249 L C 2.593 179.314 176.870 -0.248 0.000 1.073 249 L CA 1.476 56.346 54.840 0.050 0.000 0.748 249 L CB -0.558 41.645 42.059 0.241 0.000 0.891 249 L HN 0.361 nan 8.230 nan 0.000 0.431 250 L N -0.402 120.704 121.223 -0.195 0.000 2.012 250 L HA -0.278 4.071 4.340 0.014 0.000 0.210 250 L C 2.930 179.667 176.870 -0.222 0.000 1.073 250 L CA 1.563 56.234 54.840 -0.282 0.000 0.748 250 L CB -0.267 41.762 42.059 -0.050 0.000 0.891 250 L HN 0.272 nan 8.230 nan 0.000 0.431 251 R N -1.111 119.323 120.500 -0.109 0.000 2.083 251 R HA -0.164 4.185 4.340 0.014 0.000 0.237 251 R C 2.084 178.327 176.300 -0.094 0.000 1.137 251 R CA 2.057 58.112 56.100 -0.074 0.000 0.951 251 R CB -0.544 29.738 30.300 -0.030 0.000 0.851 251 R HN 0.403 nan 8.270 nan 0.000 0.434 252 T N 0.597 115.091 114.554 -0.100 0.000 2.788 252 T HA -0.145 4.213 4.350 0.014 0.000 0.268 252 T C 1.830 176.442 174.700 -0.146 0.000 1.044 252 T CA 1.451 63.500 62.100 -0.086 0.000 1.139 252 T CB -0.152 68.698 68.868 -0.030 0.000 0.867 252 T HN 0.386 nan 8.240 nan 0.000 0.454 253 A N 1.330 123.986 122.820 -0.274 0.000 1.970 253 A HA -0.010 4.318 4.320 0.014 0.000 0.216 253 A C 2.501 179.994 177.584 -0.151 0.000 1.170 253 A CA 1.788 53.650 52.037 -0.292 0.000 0.645 253 A CB -0.574 17.977 19.000 -0.748 0.000 0.816 253 A HN 0.603 nan 8.150 nan 0.000 0.447 254 T N -3.226 111.244 114.554 -0.139 0.000 2.971 254 T HA 0.222 4.580 4.350 0.014 0.000 0.252 254 T C 0.421 175.098 174.700 -0.038 0.000 1.022 254 T CA -0.121 61.944 62.100 -0.059 0.000 0.980 254 T CB -0.047 68.798 68.868 -0.038 0.000 1.044 254 T HN 0.399 nan 8.240 nan 0.000 0.501 255 E N 2.124 122.297 120.200 -0.044 0.000 2.313 255 E HA 0.251 4.610 4.350 0.014 0.000 0.276 255 E C -0.305 176.282 176.600 -0.021 0.000 1.031 255 E CA -0.600 55.785 56.400 -0.025 0.000 0.857 255 E CB 0.845 30.532 29.700 -0.021 0.000 1.040 255 E HN 0.096 nan 8.360 nan 0.000 0.408 256 K N 4.548 124.941 120.400 -0.012 0.000 2.297 256 K HA 0.209 4.537 4.320 0.014 0.000 0.286 256 K C -2.280 174.315 176.600 -0.009 0.000 1.053 256 K CA -1.636 54.645 56.287 -0.009 0.000 0.940 256 K CB 0.541 33.039 32.500 -0.004 0.000 1.019 256 K HN 0.297 nan 8.250 nan 0.000 0.475 257 P HA 0.189 nan 4.420 nan 0.000 0.274 257 P C 0.096 177.394 177.300 -0.003 0.000 1.237 257 P CA -0.463 62.633 63.100 -0.006 0.000 0.793 257 P CB 0.474 32.169 31.700 -0.008 0.000 0.977 258 G N 0.150 108.949 108.800 -0.001 0.000 2.716 258 G HA2 0.146 4.114 3.960 0.014 0.000 0.251 258 G HA3 0.146 4.114 3.960 0.014 0.000 0.251 258 G C 1.176 176.076 174.900 0.000 0.000 1.224 258 G CA -0.547 44.554 45.100 0.000 0.000 0.891 258 G HN 0.277 nan 8.290 nan 0.000 0.561 259 V N 0.217 120.131 119.914 0.001 0.000 2.392 259 V HA -0.184 3.945 4.120 0.014 0.000 0.249 259 V C 2.628 178.723 176.094 0.002 0.000 1.059 259 V CA 2.496 64.797 62.300 0.001 0.000 1.051 259 V CB -0.765 31.059 31.823 0.002 0.000 0.658 259 V HN 0.819 nan 8.190 nan 0.000 0.455 260 E N -0.003 120.198 120.200 0.003 0.000 2.047 260 E HA -0.241 4.117 4.350 0.014 0.000 0.191 260 E C 2.274 178.876 176.600 0.004 0.000 0.987 260 E CA 1.319 57.721 56.400 0.004 0.000 0.799 260 E CB -0.143 29.560 29.700 0.005 0.000 0.752 260 E HN 0.593 nan 8.360 nan 0.000 0.449 261 E N 1.000 121.202 120.200 0.004 0.000 2.106 261 E HA -0.121 4.237 4.350 0.014 0.000 0.192 261 E C 1.790 178.390 176.600 0.000 0.000 0.984 261 E CA 1.234 57.637 56.400 0.004 0.000 0.806 261 E CB -0.162 29.541 29.700 0.005 0.000 0.750 261 E HN 0.229 nan 8.360 nan 0.000 0.458 262 A N 0.813 123.632 122.820 -0.002 0.000 1.902 262 A HA -0.038 4.291 4.320 0.014 0.000 0.217 262 A C 2.443 180.025 177.584 -0.003 0.000 1.181 262 A CA 1.982 54.017 52.037 -0.004 0.000 0.623 262 A CB -1.004 17.994 19.000 -0.004 0.000 0.818 262 A HN 0.397 nan 8.150 nan 0.000 0.443 263 A N -0.348 122.471 122.820 -0.001 0.000 1.877 263 A HA -0.162 4.166 4.320 0.014 0.000 0.216 263 A C 2.268 179.852 177.584 -0.000 0.000 1.186 263 A CA 1.702 53.739 52.037 -0.000 0.000 0.620 263 A CB -0.525 18.476 19.000 0.001 0.000 0.822 263 A HN 0.540 nan 8.150 nan 0.000 0.443 264 R N -0.439 120.062 120.500 0.002 0.000 2.081 264 R HA -0.123 4.226 4.340 0.014 0.000 0.235 264 R C 2.364 178.664 176.300 -0.000 0.000 1.131 264 R CA 1.596 57.698 56.100 0.003 0.000 0.960 264 R CB -0.238 30.067 30.300 0.008 0.000 0.856 264 R HN 0.519 nan 8.270 nan 0.000 0.436 265 R N -0.439 120.059 120.500 -0.004 0.000 2.115 265 R HA -0.053 4.295 4.340 0.014 0.000 0.230 265 R C 2.185 178.476 176.300 -0.015 0.000 1.111 265 R CA 1.236 57.328 56.100 -0.012 0.000 0.976 265 R CB -0.158 30.129 30.300 -0.020 0.000 0.870 265 R HN 0.247 nan 8.270 nan 0.000 0.445 266 A N 0.702 123.516 122.820 -0.010 0.000 2.016 266 A HA -0.083 4.245 4.320 0.014 0.000 0.217 266 A C 1.998 179.577 177.584 -0.008 0.000 1.162 266 A CA 1.380 53.412 52.037 -0.009 0.000 0.662 266 A CB -0.100 18.897 19.000 -0.006 0.000 0.812 266 A HN 0.371 nan 8.150 nan 0.000 0.450 267 S N -0.574 115.123 115.700 -0.006 0.000 2.575 267 S HA 0.523 5.002 4.470 0.014 0.000 0.215 267 S C 0.885 175.481 174.600 -0.007 0.000 0.966 267 S CA 0.278 58.476 58.200 -0.005 0.000 0.911 267 S CB -0.467 62.732 63.200 -0.002 0.000 0.780 267 S HN 0.766 nan 8.310 nan 0.000 0.514 268 A N 2.241 125.055 122.820 -0.010 0.000 2.488 268 A HA 0.500 4.828 4.320 0.014 0.000 0.249 268 A C 1.308 178.882 177.584 -0.017 0.000 1.083 268 A CA 0.106 52.135 52.037 -0.013 0.000 0.768 268 A CB 0.200 19.193 19.000 -0.012 0.000 1.017 268 A HN 0.617 nan 8.150 nan 0.000 0.496 269 S N 2.307 117.996 115.700 -0.018 0.000 2.528 269 S HA 0.145 4.623 4.470 0.014 0.000 0.219 269 S C 0.761 175.347 174.600 -0.023 0.000 0.985 269 S CA 0.030 58.219 58.200 -0.018 0.000 0.914 269 S CB 0.064 63.254 63.200 -0.017 0.000 0.776 269 S HN 0.728 nan 8.310 nan 0.000 0.526 270 R N 0.201 120.686 120.500 -0.025 0.000 2.854 270 R HA 0.851 5.199 4.340 0.014 0.000 0.271 270 R C -1.265 175.017 176.300 -0.031 0.000 0.994 270 R CA -0.458 55.624 56.100 -0.029 0.000 0.945 270 R CB 2.162 32.449 30.300 -0.021 0.000 1.194 270 R HN 0.257 nan 8.270 nan 0.000 0.476 271 A N 1.641 124.423 122.820 -0.063 0.000 2.549 271 A HA 0.698 5.026 4.320 0.014 0.000 0.297 271 A C -1.892 175.608 177.584 -0.139 0.000 1.061 271 A CA -0.795 51.167 52.037 -0.123 0.000 0.690 271 A CB 1.533 20.404 19.000 -0.215 0.000 1.287 271 A HN 0.744 nan 8.150 nan 0.000 0.402 272 W N 1.060 122.183 121.300 -0.294 0.000 2.962 272 W HA 0.823 5.492 4.660 0.015 0.000 0.341 272 W C -0.367 175.942 176.519 -0.349 0.000 1.155 272 W CA -0.887 56.246 57.345 -0.352 0.000 1.165 272 W CB 1.240 30.573 29.460 -0.213 0.000 1.435 272 W HN 1.307 nan 8.180 nan 0.000 0.546 273 G N 1.166 109.780 108.800 -0.310 0.000 2.695 273 G HA2 0.603 4.571 3.960 0.014 0.000 0.290 273 G HA3 0.603 4.571 3.960 0.014 0.000 0.290 273 G C -2.602 172.435 174.900 0.227 0.000 1.410 273 G CA -1.050 43.919 45.100 -0.218 0.000 0.844 273 G HN 0.303 nan 8.290 nan 0.000 0.478 274 L N 1.058 122.396 121.223 0.191 0.000 2.313 274 L HA 0.651 4.999 4.340 0.014 0.000 0.283 274 L C -0.133 176.653 176.870 -0.141 0.000 1.013 274 L CA -1.018 53.845 54.840 0.038 0.000 0.816 274 L CB 1.551 43.638 42.059 0.046 0.000 1.236 274 L HN 0.377 nan 8.230 nan 0.000 0.419 275 R N 3.388 123.711 120.500 -0.294 0.000 2.514 275 R HA 0.609 4.957 4.340 0.014 0.000 0.301 275 R C -1.078 174.867 176.300 -0.591 0.000 0.962 275 R CA -0.479 55.440 56.100 -0.301 0.000 0.882 275 R CB 1.574 31.763 30.300 -0.184 0.000 1.143 275 R HN 0.262 nan 8.270 nan 0.000 0.452 276 F N 1.106 120.974 119.950 -0.137 0.000 2.575 276 F HA 0.406 4.941 4.527 0.013 0.000 0.330 276 F C 0.455 176.071 175.800 -0.307 0.000 1.056 276 F CA -1.161 56.579 58.000 -0.433 0.000 0.964 276 F CB 0.602 39.062 39.000 -0.899 0.000 1.258 276 F HN 0.431 nan 8.300 nan 0.000 0.484 277 F N 0.337 120.391 119.950 0.173 0.000 3.074 277 F HA -0.221 4.315 4.527 0.014 0.000 0.287 277 F C -0.019 175.798 175.800 0.028 0.000 0.932 277 F CA -0.090 57.953 58.000 0.072 0.000 0.995 277 F CB -1.581 37.447 39.000 0.047 0.000 0.966 277 F HN 0.250 nan 8.300 nan 0.000 0.721 278 R N 0.481 121.035 120.500 0.090 0.000 2.538 278 R HA 0.659 5.007 4.340 0.014 0.000 0.292 278 R C -0.317 175.995 176.300 0.020 0.000 1.008 278 R CA -0.388 55.738 56.100 0.043 0.000 0.896 278 R CB 2.129 32.427 30.300 -0.005 0.000 1.187 278 R HN 0.183 nan 8.270 nan 0.000 0.440 279 S N 1.879 117.591 115.700 0.020 0.000 2.482 279 S HA 0.632 5.110 4.470 0.014 0.000 0.303 279 S C -2.507 172.094 174.600 0.002 0.000 1.091 279 S CA -1.780 56.426 58.200 0.011 0.000 1.057 279 S CB 2.143 65.352 63.200 0.016 0.000 1.031 279 S HN 0.274 nan 8.310 nan 0.000 0.485 280 P HA 0.122 nan 4.420 nan 0.000 0.267 280 P C -0.316 176.981 177.300 -0.005 0.000 1.209 280 P CA 0.159 63.256 63.100 -0.005 0.000 0.763 280 P CB 0.893 32.590 31.700 -0.004 0.000 0.816 281 Q N 2.903 122.699 119.800 -0.007 0.000 2.471 281 Q HA 0.097 4.445 4.340 0.014 0.000 0.241 281 Q C 0.185 176.179 176.000 -0.009 0.000 0.886 281 Q CA 0.304 56.103 55.803 -0.007 0.000 0.953 281 Q CB 0.814 29.548 28.738 -0.007 0.000 1.108 281 Q HN 0.550 nan 8.270 nan 0.000 0.575 282 Q N 0.146 119.939 119.800 -0.012 0.000 2.468 282 Q HA 0.315 4.663 4.340 0.014 0.000 0.263 282 Q C -1.858 174.132 176.000 -0.017 0.000 0.979 282 Q CA -0.489 55.306 55.803 -0.014 0.000 0.932 282 Q CB 2.145 30.875 28.738 -0.013 0.000 1.462 282 Q HN 0.097 nan 8.270 nan 0.000 0.403 283 V N 4.517 124.419 119.914 -0.020 0.000 2.530 283 V HA 0.310 4.438 4.120 0.014 0.000 0.282 283 V C 0.133 176.214 176.094 -0.022 0.000 1.048 283 V CA -0.271 62.014 62.300 -0.024 0.000 0.997 283 V CB 0.869 32.671 31.823 -0.035 0.000 0.987 283 V HN 0.642 nan 8.190 nan 0.000 0.477 284 L N 8.136 129.347 121.223 -0.019 0.000 2.312 284 L HA 0.476 4.824 4.340 0.014 0.000 0.281 284 L C -2.080 174.780 176.870 -0.017 0.000 1.070 284 L CA -1.633 53.197 54.840 -0.016 0.000 0.805 284 L CB 1.559 43.611 42.059 -0.013 0.000 1.174 284 L HN 0.441 nan 8.230 nan 0.000 0.434 285 P HA 0.178 nan 4.420 nan 0.000 0.278 285 P C -0.659 176.635 177.300 -0.011 0.000 1.258 285 P CA -0.595 62.495 63.100 -0.016 0.000 0.811 285 P CB 1.205 32.895 31.700 -0.017 0.000 1.063 286 S N 0.366 116.061 115.700 -0.009 0.000 2.608 286 S HA 0.180 4.659 4.470 0.014 0.000 0.261 286 S C -1.629 172.969 174.600 -0.005 0.000 1.314 286 S CA -0.749 57.449 58.200 -0.004 0.000 0.992 286 S CB -0.950 62.248 63.200 -0.002 0.000 0.935 286 S HN 0.296 nan 8.310 nan 0.000 0.564 287 P HA -0.130 nan 4.420 nan 0.000 0.216 287 P C 0.723 178.021 177.300 -0.003 0.000 1.153 287 P CA 1.546 64.645 63.100 -0.002 0.000 0.858 287 P CB -0.184 31.516 31.700 -0.000 0.000 0.789 288 D N -2.018 118.381 120.400 -0.003 0.000 2.328 288 D HA 0.093 4.741 4.640 0.014 0.000 0.226 288 D C 1.386 177.682 176.300 -0.006 0.000 1.066 288 D CA 0.475 54.473 54.000 -0.003 0.000 0.861 288 D CB -1.097 39.703 40.800 -0.001 0.000 0.912 288 D HN 0.220 nan 8.370 nan 0.000 0.521 289 G N 1.115 109.910 108.800 -0.008 0.000 2.189 289 G HA2 -0.423 3.545 3.960 0.014 0.000 0.267 289 G HA3 -0.423 3.545 3.960 0.014 0.000 0.267 289 G C 1.209 176.101 174.900 -0.014 0.000 0.975 289 G CA 0.430 45.523 45.100 -0.012 0.000 0.644 289 G HN 0.474 nan 8.290 nan 0.000 0.537 290 R N 0.048 120.542 120.500 -0.011 0.000 2.299 290 R HA 0.142 4.490 4.340 0.014 0.000 0.197 290 R C 1.372 177.662 176.300 -0.016 0.000 0.971 290 R CA 1.186 57.279 56.100 -0.012 0.000 1.030 290 R CB 0.064 30.361 30.300 -0.005 0.000 0.932 290 R HN 0.757 nan 8.270 nan 0.000 0.477 291 R N -1.328 119.161 120.500 -0.018 0.000 2.733 291 R HA 0.539 4.887 4.340 0.014 0.000 0.272 291 R C -1.617 174.667 176.300 -0.026 0.000 1.029 291 R CA -0.810 55.276 56.100 -0.023 0.000 0.888 291 R CB 0.834 31.129 30.300 -0.009 0.000 1.251 291 R HN -0.090 nan 8.270 nan 0.000 0.464 292 A N 0.140 122.940 122.820 -0.033 0.000 2.425 292 A HA 0.589 4.918 4.320 0.014 0.000 0.249 292 A C 0.582 178.160 177.584 -0.010 0.000 1.084 292 A CA 0.204 52.224 52.037 -0.029 0.000 0.781 292 A CB 0.677 19.653 19.000 -0.039 0.000 1.019 292 A HN 0.937 nan 8.150 nan 0.000 0.490 293 A N 1.581 124.397 122.820 -0.006 0.000 2.548 293 A HA 0.625 4.953 4.320 0.014 0.000 0.236 293 A C 0.783 178.371 177.584 0.006 0.000 1.246 293 A CA 0.864 52.903 52.037 0.004 0.000 0.993 293 A CB 0.095 19.096 19.000 0.002 0.000 1.209 293 A HN 2.119 nan 8.150 nan 0.000 0.570 294 G N -0.902 107.898 108.800 0.000 0.000 2.495 294 G HA2 0.499 4.467 3.960 0.014 0.000 0.294 294 G HA3 0.499 4.467 3.960 0.014 0.000 0.294 294 G C -1.807 173.088 174.900 -0.008 0.000 1.397 294 G CA -0.201 44.898 45.100 -0.001 0.000 0.790 294 G HN 0.599 nan 8.290 nan 0.000 0.486 295 I N -0.113 120.449 120.570 -0.012 0.000 2.569 295 I HA 0.671 4.850 4.170 0.014 0.000 0.290 295 I C -0.305 175.797 176.117 -0.025 0.000 1.088 295 I CA -1.066 60.224 61.300 -0.017 0.000 1.047 295 I CB 1.837 39.830 38.000 -0.013 0.000 1.237 295 I HN 0.546 nan 8.210 nan 0.000 0.421 296 R N 7.829 128.316 120.500 -0.022 0.000 2.229 296 R HA 0.615 4.964 4.340 0.014 0.000 0.328 296 R C -1.790 174.498 176.300 -0.021 0.000 1.009 296 R CA -0.427 55.660 56.100 -0.022 0.000 0.864 296 R CB 0.774 31.063 30.300 -0.018 0.000 1.085 296 R HN 0.659 nan 8.270 nan 0.000 0.453 297 L N 3.867 125.074 121.223 -0.025 0.000 2.322 297 L HA 0.550 4.899 4.340 0.014 0.000 0.281 297 L C -0.030 176.833 176.870 -0.011 0.000 1.014 297 L CA -1.041 53.788 54.840 -0.020 0.000 0.815 297 L CB 1.971 44.011 42.059 -0.032 0.000 1.247 297 L HN 0.705 nan 8.230 nan 0.000 0.421 298 A N 3.571 126.390 122.820 -0.001 0.000 2.354 298 A HA 0.498 4.826 4.320 0.014 0.000 0.281 298 A C 0.071 177.666 177.584 0.018 0.000 1.174 298 A CA -0.416 51.624 52.037 0.005 0.000 0.828 298 A CB 0.352 19.356 19.000 0.007 0.000 1.099 298 A HN 0.452 nan 8.150 nan 0.000 0.516 299 V N 3.357 123.281 119.914 0.017 0.000 2.673 299 V HA 0.319 4.447 4.120 0.014 0.000 0.303 299 V C 1.136 177.257 176.094 0.045 0.000 1.046 299 V CA 0.951 63.273 62.300 0.036 0.000 1.126 299 V CB 0.651 32.485 31.823 0.018 0.000 0.934 299 V HN 1.104 nan 8.190 nan 0.000 0.487 300 T N 3.348 117.957 114.554 0.091 0.000 2.916 300 T HA 0.843 5.202 4.350 0.014 0.000 0.292 300 T C -0.675 174.069 174.700 0.074 0.000 1.064 300 T CA -1.138 61.015 62.100 0.087 0.000 1.011 300 T CB 2.267 71.207 68.868 0.121 0.000 1.152 300 T HN 0.848 nan 8.240 nan 0.000 0.510 301 R N 0.746 121.265 120.500 0.031 0.000 2.808 301 R HA 0.741 5.089 4.340 0.014 0.000 0.272 301 R C -1.187 175.124 176.300 0.017 0.000 0.995 301 R CA -1.197 54.874 56.100 -0.049 0.000 0.917 301 R CB 1.313 31.547 30.300 -0.109 0.000 1.217 301 R HN 0.569 nan 8.270 nan 0.000 0.471 302 L N 1.210 122.435 121.223 0.003 0.000 2.334 302 L HA 0.483 4.831 4.340 0.014 0.000 0.277 302 L C -0.070 176.803 176.870 0.007 0.000 1.075 302 L CA -0.503 54.364 54.840 0.045 0.000 0.804 302 L CB 1.392 43.501 42.059 0.083 0.000 1.174 302 L HN 0.655 nan 8.230 nan 0.000 0.438 303 E N 1.063 121.270 120.200 0.011 0.000 2.314 303 E HA 0.711 5.069 4.350 0.014 0.000 0.272 303 E C -0.420 176.181 176.600 0.002 0.000 0.884 303 E CA -0.606 55.794 56.400 -0.000 0.000 0.753 303 E CB 2.579 32.277 29.700 -0.004 0.000 1.213 303 E HN 0.788 nan 8.360 nan 0.000 0.432 304 G N 1.377 110.175 108.800 -0.003 0.000 2.462 304 G HA2 -0.042 3.926 3.960 0.014 0.000 0.685 304 G HA3 -0.042 3.926 3.960 0.014 0.000 0.685 304 G C -1.244 173.654 174.900 -0.003 0.000 1.295 304 G CA -0.994 44.104 45.100 -0.003 0.000 0.941 304 G HN 0.407 nan 8.290 nan 0.000 0.554 305 I N 1.206 121.774 120.570 -0.004 0.000 2.608 305 I HA 0.612 4.790 4.170 0.014 0.000 0.295 305 I C 1.251 177.366 176.117 -0.005 0.000 1.049 305 I CA 0.101 61.398 61.300 -0.004 0.000 1.063 305 I CB 1.438 39.435 38.000 -0.005 0.000 1.248 305 I HN 2.087 nan 8.210 nan 0.000 0.424 306 G N 4.535 113.332 108.800 -0.005 0.000 2.614 306 G HA2 -0.275 3.693 3.960 0.014 0.000 0.303 306 G HA3 -0.275 3.693 3.960 0.014 0.000 0.303 306 G C 0.740 175.636 174.900 -0.007 0.000 1.270 306 G CA 0.327 45.423 45.100 -0.006 0.000 0.988 306 G HN 0.663 nan 8.290 nan 0.000 0.551 307 E N 0.650 120.845 120.200 -0.009 0.000 2.333 307 E HA 0.003 4.361 4.350 0.014 0.000 0.198 307 E C 2.623 179.218 176.600 -0.010 0.000 1.007 307 E CA 1.364 57.757 56.400 -0.011 0.000 0.845 307 E CB -0.539 29.154 29.700 -0.012 0.000 0.766 307 E HN 0.885 nan 8.360 nan 0.000 0.507 308 A N 1.498 124.314 122.820 -0.008 0.000 2.238 308 A HA -0.008 4.321 4.320 0.014 0.000 0.208 308 A C 1.275 178.857 177.584 -0.003 0.000 1.177 308 A CA 0.521 52.554 52.037 -0.007 0.000 0.804 308 A CB -0.603 18.393 19.000 -0.006 0.000 0.823 308 A HN 0.223 nan 8.150 nan 0.000 0.482 309 T N -0.133 114.420 114.554 -0.001 0.000 2.901 309 T HA 0.490 4.848 4.350 0.014 0.000 0.301 309 T C -0.068 174.638 174.700 0.009 0.000 1.012 309 T CA -0.431 61.672 62.100 0.005 0.000 1.135 309 T CB 0.685 69.559 68.868 0.010 0.000 0.936 309 T HN 0.283 nan 8.240 nan 0.000 0.539 310 R N 1.791 122.300 120.500 0.015 0.000 2.795 310 R HA 0.748 5.096 4.340 0.014 0.000 0.275 310 R C -0.515 175.807 176.300 0.036 0.000 0.981 310 R CA -1.117 54.995 56.100 0.019 0.000 0.917 310 R CB 1.379 31.685 30.300 0.011 0.000 1.202 310 R HN 0.867 nan 8.270 nan 0.000 0.469 311 A N 1.336 124.182 122.820 0.044 0.000 2.366 311 A HA 0.537 4.866 4.320 0.014 0.000 0.272 311 A C 0.167 177.776 177.584 0.040 0.000 1.135 311 A CA -0.541 51.535 52.037 0.064 0.000 0.804 311 A CB 0.400 19.445 19.000 0.074 0.000 1.064 311 A HN 0.550 nan 8.150 nan 0.000 0.499 312 V N 0.633 120.568 119.914 0.035 0.000 2.656 312 V HA 0.727 4.856 4.120 0.014 0.000 0.307 312 V C -2.808 173.297 176.094 0.018 0.000 1.051 312 V CA -2.559 59.752 62.300 0.018 0.000 0.893 312 V CB 1.719 33.547 31.823 0.007 0.000 0.999 312 V HN 0.750 nan 8.190 nan 0.000 0.426 313 P HA 0.143 nan 4.420 nan 0.000 0.269 313 P C 0.704 178.005 177.300 0.000 0.000 1.209 313 P CA 0.514 63.620 63.100 0.010 0.000 0.776 313 P CB 1.079 32.783 31.700 0.006 0.000 0.876 314 T N -1.705 112.848 114.554 -0.002 0.000 3.037 314 T HA 0.279 4.637 4.350 0.014 0.000 0.252 314 T C 1.320 176.013 174.700 -0.011 0.000 1.073 314 T CA 0.881 62.973 62.100 -0.013 0.000 1.091 314 T CB -0.439 68.416 68.868 -0.021 0.000 0.935 314 T HN 0.606 nan 8.240 nan 0.000 0.488 315 G N 0.969 109.764 108.800 -0.007 0.000 2.253 315 G HA2 -0.144 3.825 3.960 0.014 0.000 0.209 315 G HA3 -0.144 3.825 3.960 0.014 0.000 0.209 315 G C -0.363 174.532 174.900 -0.009 0.000 0.997 315 G CA -0.078 45.017 45.100 -0.008 0.000 0.640 315 G HN 0.565 nan 8.290 nan 0.000 0.496 316 D N 0.450 120.844 120.400 -0.010 0.000 2.329 316 D HA 0.587 5.236 4.640 0.014 0.000 0.246 316 D C 0.767 177.062 176.300 -0.009 0.000 1.111 316 D CA 0.677 54.670 54.000 -0.011 0.000 0.941 316 D CB 2.041 42.833 40.800 -0.013 0.000 1.169 316 D HN 1.026 nan 8.370 nan 0.000 0.441 317 V N -2.036 117.871 119.914 -0.012 0.000 3.078 317 V HA 0.706 4.835 4.120 0.014 0.000 0.311 317 V C -0.762 175.319 176.094 -0.021 0.000 1.138 317 V CA -0.905 61.387 62.300 -0.014 0.000 1.007 317 V CB 2.240 34.055 31.823 -0.014 0.000 1.045 317 V HN 0.543 nan 8.190 nan 0.000 0.432 318 E N 0.907 121.090 120.200 -0.028 0.000 2.292 318 E HA 0.494 4.852 4.350 0.014 0.000 0.272 318 E C -1.844 174.728 176.600 -0.047 0.000 0.881 318 E CA -0.663 55.712 56.400 -0.042 0.000 0.754 318 E CB 2.255 31.921 29.700 -0.056 0.000 1.201 318 E HN 0.861 nan 8.360 nan 0.000 0.425 319 D N 3.389 123.760 120.400 -0.048 0.000 2.217 319 D HA 0.331 4.979 4.640 0.014 0.000 0.243 319 D C -0.990 175.273 176.300 -0.062 0.000 1.054 319 D CA -0.378 53.596 54.000 -0.045 0.000 0.838 319 D CB 1.611 42.393 40.800 -0.030 0.000 1.162 319 D HN 0.242 nan 8.370 nan 0.000 0.472 320 L N 4.176 125.360 121.223 -0.065 0.000 2.342 320 L HA 0.454 4.803 4.340 0.014 0.000 0.276 320 L C -2.707 174.146 176.870 -0.028 0.000 0.997 320 L CA -1.837 52.952 54.840 -0.084 0.000 0.838 320 L CB 1.812 43.780 42.059 -0.151 0.000 1.224 320 L HN 0.052 nan 8.230 nan 0.000 0.416 321 P HA 0.359 nan 4.420 nan 0.000 0.268 321 P C -1.184 176.151 177.300 0.058 0.000 1.205 321 P CA -0.224 62.891 63.100 0.023 0.000 0.771 321 P CB 0.511 32.228 31.700 0.027 0.000 0.858 322 C N -0.411 118.921 119.300 0.052 0.000 3.275 322 C HA 0.697 5.166 4.460 0.014 0.000 0.345 322 C C 0.971 175.988 174.990 0.045 0.000 1.257 322 C CA -0.210 58.850 59.018 0.070 0.000 1.203 322 C CB 1.199 28.993 27.740 0.089 0.000 1.492 322 C HN 0.620 nan 8.230 nan 0.000 0.484 323 G N -0.310 108.518 108.800 0.046 0.000 3.192 323 G HA2 0.487 4.455 3.960 0.014 0.000 0.239 323 G HA3 0.487 4.455 3.960 0.014 0.000 0.239 323 G C -0.497 174.429 174.900 0.042 0.000 1.084 323 G CA 0.328 45.450 45.100 0.036 0.000 0.784 323 G HN 0.951 nan 8.290 nan 0.000 0.540 324 L N 1.151 122.401 121.223 0.045 0.000 2.438 324 L HA 0.688 5.036 4.340 0.014 0.000 0.270 324 L C -1.321 175.569 176.870 0.034 0.000 0.972 324 L CA -0.790 54.083 54.840 0.055 0.000 0.831 324 L CB 2.504 44.587 42.059 0.040 0.000 1.273 324 L HN -0.161 nan 8.230 nan 0.000 0.405 325 V N 6.301 126.236 119.914 0.034 0.000 2.407 325 V HA 0.509 4.637 4.120 0.014 0.000 0.291 325 V C -0.482 175.627 176.094 0.024 0.000 1.018 325 V CA -0.464 61.845 62.300 0.014 0.000 0.842 325 V CB 1.679 33.495 31.823 -0.011 0.000 0.996 325 V HN 0.558 nan 8.190 nan 0.000 0.426 326 L N 4.614 125.838 121.223 0.001 0.000 2.319 326 L HA 0.547 4.896 4.340 0.014 0.000 0.281 326 L C 0.297 177.169 176.870 0.003 0.000 1.005 326 L CA -0.421 54.418 54.840 -0.001 0.000 0.828 326 L CB 2.179 44.185 42.059 -0.089 0.000 1.227 326 L HN 0.719 nan 8.230 nan 0.000 0.415 327 S N 0.721 116.423 115.700 0.002 0.000 2.439 327 S HA 0.295 4.773 4.470 0.014 0.000 0.282 327 S C 0.176 174.772 174.600 -0.007 0.000 1.170 327 S CA -0.575 57.623 58.200 -0.004 0.000 1.054 327 S CB 1.474 64.671 63.200 -0.005 0.000 0.956 327 S HN 0.534 nan 8.310 nan 0.000 0.490 328 S N 3.327 119.028 115.700 0.002 0.000 2.143 328 S HA 0.332 4.810 4.470 0.014 0.000 0.188 328 S C 0.284 174.872 174.600 -0.021 0.000 1.431 328 S CA -0.864 57.339 58.200 0.005 0.000 1.253 328 S CB -0.974 62.261 63.200 0.058 0.000 1.137 328 S HN 0.822 nan 8.310 nan 0.000 0.457 329 I N -0.162 120.364 120.570 -0.073 0.000 3.816 329 I HA 0.695 4.873 4.170 0.014 0.000 0.334 329 I C 0.669 176.694 176.117 -0.154 0.000 1.551 329 I CA -0.328 60.926 61.300 -0.076 0.000 1.153 329 I CB -0.193 37.782 38.000 -0.041 0.000 1.197 329 I HN 0.531 nan 8.210 nan 0.000 0.439 330 G N 1.096 109.708 108.800 -0.314 0.000 2.500 330 G HA2 -0.129 3.839 3.960 0.014 0.000 0.209 330 G HA3 -0.129 3.839 3.960 0.014 0.000 0.209 330 G C -1.226 173.101 174.900 -0.955 0.000 1.283 330 G CA -0.465 44.362 45.100 -0.455 0.000 0.960 330 G HN 0.335 nan 8.290 nan 0.000 0.528 331 Y N -0.409 119.902 120.300 0.019 0.000 2.689 331 Y HA 0.799 5.358 4.550 0.015 0.000 0.333 331 Y C 0.372 176.281 175.900 0.016 0.000 1.190 331 Y CA -0.949 57.182 58.100 0.051 0.000 1.063 331 Y CB 2.117 40.635 38.460 0.096 0.000 1.294 331 Y HN 0.627 nan 8.280 nan 0.000 0.466 332 K N 0.290 120.850 120.400 0.267 0.000 2.502 332 K HA 0.638 4.966 4.320 0.014 0.000 0.257 332 K C -1.152 175.596 176.600 0.245 0.000 0.938 332 K CA -0.786 55.617 56.287 0.194 0.000 0.819 332 K CB 2.626 35.215 32.500 0.149 0.000 1.333 332 K HN 0.630 nan 8.250 nan 0.000 0.434 333 S N 0.933 116.791 115.700 0.264 0.000 2.645 333 S HA 0.356 4.834 4.470 0.014 0.000 0.266 333 S C -0.238 174.563 174.600 0.334 0.000 1.258 333 S CA -0.615 57.763 58.200 0.297 0.000 0.990 333 S CB 0.942 64.306 63.200 0.273 0.000 0.967 333 S HN 0.494 nan 8.310 nan 0.000 0.556 334 R N 0.820 121.442 120.500 0.204 0.000 2.740 334 R HA 0.469 4.817 4.340 0.014 0.000 0.282 334 R C -2.962 173.056 176.300 -0.469 0.000 0.969 334 R CA -2.183 53.851 56.100 -0.110 0.000 0.918 334 R CB 1.037 31.343 30.300 0.010 0.000 1.175 334 R HN 0.323 nan 8.270 nan 0.000 0.464 335 P HA 0.025 nan 4.420 nan 0.000 0.269 335 P C -0.093 176.992 177.300 -0.358 0.000 1.217 335 P CA 0.099 62.688 63.100 -0.851 0.000 0.783 335 P CB 0.667 31.974 31.700 -0.655 0.000 0.898 336 I N -0.973 119.437 120.570 -0.267 0.000 4.124 336 I HA 0.242 4.421 4.170 0.014 0.000 0.311 336 I C -0.176 175.813 176.117 -0.213 0.000 1.259 336 I CA 0.494 61.591 61.300 -0.339 0.000 1.315 336 I CB 0.641 38.267 38.000 -0.624 0.000 1.223 336 I HN 0.245 nan 8.210 nan 0.000 0.441 337 D N -0.391 119.927 120.400 -0.135 0.000 2.685 337 D HA 0.137 4.786 4.640 0.014 0.000 0.236 337 D C -2.367 173.907 176.300 -0.043 0.000 1.233 337 D CA -0.938 53.009 54.000 -0.089 0.000 0.760 337 D CB 1.800 42.546 40.800 -0.091 0.000 1.410 337 D HN -0.195 nan 8.370 nan 0.000 0.439 338 P HA -0.136 nan 4.420 nan 0.000 0.218 338 P C 1.208 178.511 177.300 0.005 0.000 1.148 338 P CA 1.005 64.099 63.100 -0.010 0.000 0.822 338 P CB 0.162 31.854 31.700 -0.013 0.000 0.784 339 S N -0.906 114.794 115.700 0.001 0.000 2.603 339 S HA 0.035 4.514 4.470 0.014 0.000 0.229 339 S C 0.600 175.216 174.600 0.028 0.000 0.972 339 S CA -0.119 58.088 58.200 0.011 0.000 0.935 339 S CB -0.699 62.504 63.200 0.005 0.000 0.769 339 S HN -0.126 nan 8.310 nan 0.000 0.536 340 V N 4.331 124.269 119.914 0.041 0.000 2.409 340 V HA 0.448 4.577 4.120 0.014 0.000 0.291 340 V C -2.116 174.050 176.094 0.120 0.000 1.020 340 V CA -2.147 60.202 62.300 0.081 0.000 0.848 340 V CB 1.477 33.363 31.823 0.105 0.000 0.990 340 V HN 0.298 nan 8.190 nan 0.000 0.430 341 P HA 0.203 nan 4.420 nan 0.000 0.268 341 P C -1.077 176.363 177.300 0.234 0.000 1.208 341 P CA 0.060 63.235 63.100 0.125 0.000 0.777 341 P CB 0.750 32.488 31.700 0.063 0.000 0.875 342 F N 0.945 120.913 119.950 0.029 0.000 2.615 342 F HA 0.260 4.794 4.527 0.012 0.000 0.312 342 F C -1.431 174.383 175.800 0.024 0.000 1.119 342 F CA -0.894 57.129 58.000 0.039 0.000 0.979 342 F CB 1.840 40.873 39.000 0.055 0.000 1.266 342 F HN 0.139 nan 8.300 nan 0.000 0.444 343 D N 7.877 127.812 120.400 -0.774 0.000 2.412 343 D HA 0.380 5.028 4.640 0.014 0.000 0.224 343 D C -1.882 174.068 176.300 -0.583 0.000 1.093 343 D CA -2.643 51.078 54.000 -0.465 0.000 0.850 343 D CB 1.890 42.499 40.800 -0.318 0.000 1.046 343 D HN 0.244 nan 8.370 nan 0.000 0.507 344 P HA -0.155 nan 4.420 nan 0.000 0.222 344 P C 1.118 178.405 177.300 -0.021 0.000 1.147 344 P CA 0.857 63.985 63.100 0.047 0.000 0.790 344 P CB 0.657 32.430 31.700 0.121 0.000 0.780 345 K N 0.154 120.506 120.400 -0.081 0.000 2.005 345 K HA 0.021 4.349 4.320 0.014 0.000 0.206 345 K C 2.182 178.734 176.600 -0.081 0.000 1.044 345 K CA 0.892 57.143 56.287 -0.061 0.000 0.942 345 K CB -0.380 32.087 32.500 -0.056 0.000 0.727 345 K HN 0.046 nan 8.250 nan 0.000 0.439 346 L N -0.010 121.135 121.223 -0.130 0.000 2.492 346 L HA 0.154 4.502 4.340 0.014 0.000 0.223 346 L C 0.818 177.606 176.870 -0.138 0.000 1.132 346 L CA 0.398 55.164 54.840 -0.123 0.000 0.850 346 L CB -0.026 41.958 42.059 -0.126 0.000 0.966 346 L HN 0.553 nan 8.230 nan 0.000 0.454 347 G N 1.554 110.225 108.800 -0.214 0.000 2.314 347 G HA2 -0.192 3.776 3.960 0.014 0.000 0.292 347 G HA3 -0.192 3.776 3.960 0.014 0.000 0.292 347 G C -0.063 174.748 174.900 -0.148 0.000 1.059 347 G CA 0.419 45.440 45.100 -0.133 0.000 0.982 347 G HN 0.339 nan 8.290 nan 0.000 0.505 348 V N -3.854 115.808 119.914 -0.421 0.000 3.159 348 V HA 0.846 4.975 4.120 0.014 0.000 0.308 348 V C 0.349 176.250 176.094 -0.321 0.000 1.190 348 V CA -1.296 60.867 62.300 -0.229 0.000 1.037 348 V CB 2.179 33.915 31.823 -0.144 0.000 1.060 348 V HN 0.644 nan 8.190 nan 0.000 0.437 349 V N 3.641 123.531 119.914 -0.041 0.000 2.455 349 V HA 0.328 4.456 4.120 0.014 0.000 0.273 349 V C -2.014 174.058 176.094 -0.038 0.000 1.045 349 V CA -1.184 61.140 62.300 0.040 0.000 0.976 349 V CB 0.814 32.723 31.823 0.143 0.000 0.993 349 V HN 0.921 nan 8.190 nan 0.000 0.475 350 P HA 0.152 nan 4.420 nan 0.000 0.265 350 P C -0.780 176.500 177.300 -0.034 0.000 1.193 350 P CA 0.127 63.191 63.100 -0.060 0.000 0.765 350 P CB 0.278 31.943 31.700 -0.059 0.000 0.823 351 N N 0.980 119.658 118.700 -0.036 0.000 2.859 351 N HA 0.505 5.253 4.740 0.014 0.000 0.250 351 N C -1.379 174.114 175.510 -0.028 0.000 1.341 351 N CA -0.912 52.120 53.050 -0.030 0.000 0.881 351 N CB 0.828 39.306 38.487 -0.014 0.000 1.516 351 N HN 0.072 nan 8.380 nan 0.000 0.503 352 M N 2.040 121.622 119.600 -0.030 0.000 2.023 352 M HA 0.352 4.840 4.480 0.014 0.000 0.325 352 M C -0.620 175.676 176.300 -0.007 0.000 0.963 352 M CA 0.092 55.379 55.300 -0.022 0.000 0.928 352 M CB -0.315 32.267 32.600 -0.030 0.000 1.429 352 M HN 0.808 nan 8.290 nan 0.000 0.404 353 E N 3.061 123.263 120.200 0.004 0.000 2.360 353 E HA -0.227 4.131 4.350 0.014 0.000 0.238 353 E C 0.874 177.505 176.600 0.052 0.000 1.186 353 E CA 1.343 57.756 56.400 0.023 0.000 0.719 353 E CB -1.959 27.754 29.700 0.021 0.000 1.236 353 E HN 1.217 nan 8.360 nan 0.000 0.386 354 G N -0.419 108.411 108.800 0.050 0.000 2.213 354 G HA2 -0.330 3.639 3.960 0.014 0.000 0.236 354 G HA3 -0.330 3.639 3.960 0.014 0.000 0.236 354 G C 0.253 175.203 174.900 0.083 0.000 0.991 354 G CA 0.182 45.345 45.100 0.105 0.000 0.629 354 G HN 0.243 nan 8.290 nan 0.000 0.517 355 R N 0.805 121.292 120.500 -0.022 0.000 2.234 355 R HA 0.474 4.823 4.340 0.014 0.000 0.324 355 R C 0.233 176.440 176.300 -0.156 0.000 1.054 355 R CA -0.457 55.510 56.100 -0.222 0.000 0.912 355 R CB 1.816 31.992 30.300 -0.206 0.000 1.030 355 R HN 0.109 nan 8.270 nan 0.000 0.455 356 V N 4.335 124.141 119.914 -0.180 0.000 2.585 356 V HA -0.024 4.104 4.120 0.014 0.000 0.296 356 V C 0.833 176.879 176.094 -0.080 0.000 1.035 356 V CA -0.272 61.978 62.300 -0.082 0.000 1.084 356 V CB 1.273 33.072 31.823 -0.039 0.000 0.953 356 V HN 0.464 nan 8.190 nan 0.000 0.483 357 V N 5.922 125.807 119.914 -0.048 0.000 2.509 357 V HA 0.037 4.166 4.120 0.014 0.000 0.297 357 V C 0.848 176.921 176.094 -0.034 0.000 1.014 357 V CA 0.503 62.778 62.300 -0.042 0.000 1.127 357 V CB -0.260 31.544 31.823 -0.031 0.000 0.925 357 V HN 1.099 nan 8.190 nan 0.000 0.480 358 D N 2.587 122.963 120.400 -0.040 0.000 2.981 358 D HA -0.142 4.506 4.640 0.014 0.000 0.223 358 D C -0.211 176.072 176.300 -0.028 0.000 1.151 358 D CA 0.952 54.934 54.000 -0.029 0.000 0.827 358 D CB -0.877 39.913 40.800 -0.016 0.000 1.101 358 D HN 0.451 nan 8.370 nan 0.000 0.426 359 V N 0.379 120.265 119.914 -0.046 0.000 2.380 359 V HA 0.265 4.393 4.120 0.014 0.000 0.268 359 V C -2.147 173.906 176.094 -0.069 0.000 1.008 359 V CA -1.349 60.927 62.300 -0.040 0.000 0.823 359 V CB 1.730 33.539 31.823 -0.023 0.000 1.053 359 V HN -0.152 nan 8.190 nan 0.000 0.446 360 P HA 0.228 nan 4.420 nan 0.000 0.264 360 P C 1.182 178.478 177.300 -0.006 0.000 1.183 360 P CA 1.548 64.625 63.100 -0.037 0.000 0.763 360 P CB 0.777 32.481 31.700 0.008 0.000 0.807 361 G N 1.274 110.081 108.800 0.011 0.000 2.225 361 G HA2 -0.242 3.726 3.960 0.014 0.000 0.254 361 G HA3 -0.242 3.726 3.960 0.014 0.000 0.254 361 G C -0.360 174.653 174.900 0.188 0.000 0.988 361 G CA -0.016 45.188 45.100 0.174 0.000 0.625 361 G HN 0.599 nan 8.290 nan 0.000 0.527 362 L N 0.935 122.130 121.223 -0.048 0.000 2.313 362 L HA 0.876 5.224 4.340 0.014 0.000 0.283 362 L C -0.438 176.343 176.870 -0.149 0.000 1.013 362 L CA -1.660 53.194 54.840 0.023 0.000 0.816 362 L CB 0.882 42.944 42.059 0.004 0.000 1.236 362 L HN 0.143 nan 8.230 nan 0.000 0.419 363 Y N 2.945 123.275 120.300 0.050 0.000 2.773 363 Y HA 0.776 5.312 4.550 -0.024 0.000 0.323 363 Y C 0.139 176.067 175.900 0.048 0.000 1.183 363 Y CA -0.650 57.477 58.100 0.045 0.000 1.144 363 Y CB 1.679 40.166 38.460 0.045 0.000 1.340 363 Y HN 0.785 nan 8.280 nan 0.000 0.531 364 C N -0.487 118.942 119.300 0.216 0.000 3.285 364 C HA 0.932 5.400 4.460 0.014 0.000 0.325 364 C C -0.813 174.238 174.990 0.103 0.000 1.304 364 C CA -0.905 58.190 59.018 0.128 0.000 1.319 364 C CB 1.112 28.900 27.740 0.080 0.000 1.640 364 C HN 1.029 nan 8.230 nan 0.000 0.477 365 S N 0.457 116.198 115.700 0.069 0.000 2.596 365 S HA 0.941 5.419 4.470 0.014 0.000 0.270 365 S C 0.034 174.666 174.600 0.053 0.000 1.155 365 S CA 0.641 58.876 58.200 0.059 0.000 0.827 365 S CB 0.916 64.151 63.200 0.059 0.000 1.130 365 S HN 3.185 nan 8.310 nan 0.000 0.467 366 G N 1.012 109.857 108.800 0.075 0.000 2.553 366 G HA2 -0.251 3.718 3.960 0.014 0.000 0.242 366 G HA3 -0.251 3.718 3.960 0.014 0.000 0.242 366 G C 0.240 175.288 174.900 0.246 0.000 1.277 366 G CA 0.376 45.553 45.100 0.127 0.000 0.910 366 G HN 1.001 nan 8.290 nan 0.000 0.576 367 W N -0.304 120.975 121.300 -0.034 0.000 2.350 367 W HA 0.103 4.766 4.660 0.005 0.000 0.289 367 W C 2.877 179.355 176.519 -0.068 0.000 1.215 367 W CA 1.652 58.975 57.345 -0.036 0.000 1.236 367 W CB -1.145 28.297 29.460 -0.030 0.000 1.130 367 W HN 0.498 nan 8.180 nan 0.000 0.541 368 V N 0.543 120.506 119.914 0.081 0.000 2.970 368 V HA -0.195 3.933 4.120 0.014 0.000 0.260 368 V C 2.272 178.345 176.094 -0.035 0.000 1.100 368 V CA 2.073 64.323 62.300 -0.083 0.000 1.122 368 V CB -0.359 31.208 31.823 -0.426 0.000 0.721 368 V HN 0.144 nan 8.190 nan 0.000 0.483 369 K N -0.770 119.636 120.400 0.010 0.000 2.099 369 K HA 0.003 4.331 4.320 0.014 0.000 0.203 369 K C 2.114 178.715 176.600 0.002 0.000 1.047 369 K CA 0.507 56.801 56.287 0.013 0.000 0.963 369 K CB 0.045 32.568 32.500 0.038 0.000 0.759 369 K HN 0.227 nan 8.250 nan 0.000 0.451 370 R N -0.128 120.383 120.500 0.017 0.000 2.282 370 R HA 0.231 4.579 4.340 0.014 0.000 0.195 370 R C 0.275 176.537 176.300 -0.063 0.000 0.909 370 R CA 0.749 56.842 56.100 -0.012 0.000 1.039 370 R CB 1.035 31.344 30.300 0.014 0.000 1.015 370 R HN 0.422 nan 8.270 nan 0.000 0.513 371 G N 1.576 110.323 108.800 -0.088 0.000 2.515 371 G HA2 -0.118 3.850 3.960 0.014 0.000 0.686 371 G HA3 -0.118 3.850 3.960 0.014 0.000 0.686 371 G C -2.847 171.805 174.900 -0.414 0.000 1.274 371 G CA -1.051 43.946 45.100 -0.171 0.000 0.874 371 G HN -0.141 nan 8.290 nan 0.000 0.631 372 P HA 0.217 nan 4.420 nan 0.000 0.220 372 P C 0.811 177.276 177.300 -1.392 0.000 1.778 372 P CA 0.766 63.033 63.100 -1.388 0.000 0.912 372 P CB -0.356 30.929 31.700 -0.691 0.000 1.861 373 T N -4.866 109.154 114.554 -0.890 0.000 3.087 373 T HA 0.357 4.716 4.350 0.014 0.000 0.283 373 T C 0.787 175.488 174.700 0.001 0.000 0.956 373 T CA -0.279 61.617 62.100 -0.339 0.000 0.894 373 T CB 0.165 68.929 68.868 -0.173 0.000 1.160 373 T HN 0.119 nan 8.240 nan 0.000 0.532 374 G N 1.533 110.472 108.800 0.231 0.000 2.491 374 G HA2 0.629 4.597 3.960 0.014 0.000 0.327 374 G HA3 0.629 4.597 3.960 0.014 0.000 0.327 374 G C 0.061 175.210 174.900 0.415 0.000 1.189 374 G CA -0.348 44.937 45.100 0.309 0.000 0.956 374 G HN 0.569 nan 8.290 nan 0.000 0.491 375 V N -0.730 119.323 119.914 0.231 0.000 3.441 375 V HA 0.362 4.491 4.120 0.014 0.000 0.300 375 V C 1.710 177.876 176.094 0.119 0.000 1.062 375 V CA -0.383 62.019 62.300 0.170 0.000 1.064 375 V CB 0.534 32.420 31.823 0.105 0.000 1.197 375 V HN 0.695 nan 8.190 nan 0.000 0.451 376 I N 0.823 121.436 120.570 0.072 0.000 2.179 376 I HA -0.202 3.976 4.170 0.014 0.000 0.242 376 I C 2.804 178.939 176.117 0.029 0.000 1.088 376 I CA 2.155 63.497 61.300 0.070 0.000 1.357 376 I CB -0.594 37.463 38.000 0.095 0.000 1.051 376 I HN 1.034 nan 8.210 nan 0.000 0.409 377 T N -2.486 112.064 114.554 -0.007 0.000 2.803 377 T HA -0.170 4.188 4.350 0.014 0.000 0.269 377 T C 1.791 176.430 174.700 -0.102 0.000 1.052 377 T CA 1.888 63.936 62.100 -0.087 0.000 1.136 377 T CB -0.843 67.993 68.868 -0.053 0.000 0.864 377 T HN 0.234 nan 8.240 nan 0.000 0.467 378 T N 1.938 116.479 114.554 -0.022 0.000 2.737 378 T HA -0.076 4.282 4.350 0.014 0.000 0.265 378 T C 2.252 176.938 174.700 -0.023 0.000 1.038 378 T CA 1.816 63.915 62.100 -0.002 0.000 1.144 378 T CB -0.901 68.010 68.868 0.072 0.000 0.866 378 T HN 0.512 nan 8.240 nan 0.000 0.434 379 T N 2.192 116.756 114.554 0.017 0.000 2.759 379 T HA -0.061 4.297 4.350 0.014 0.000 0.269 379 T C 1.935 176.554 174.700 -0.135 0.000 1.042 379 T CA 1.211 63.317 62.100 0.010 0.000 1.140 379 T CB -0.305 68.586 68.868 0.038 0.000 0.864 379 T HN 0.322 nan 8.240 nan 0.000 0.455 380 M N 1.478 120.875 119.600 -0.338 0.000 2.077 380 M HA -0.147 4.341 4.480 0.014 0.000 0.261 380 M C 2.554 178.218 176.300 -1.060 0.000 1.070 380 M CA 2.056 56.793 55.300 -0.938 0.000 1.125 380 M CB -0.454 31.348 32.600 -1.331 0.000 1.339 380 M HN 0.385 nan 8.290 nan 0.000 0.409 381 T N -2.758 111.428 114.554 -0.613 0.000 2.915 381 T HA -0.167 4.191 4.350 0.014 0.000 0.269 381 T C 1.268 175.862 174.700 -0.178 0.000 1.071 381 T CA 1.718 63.617 62.100 -0.334 0.000 1.132 381 T CB -0.689 68.112 68.868 -0.112 0.000 0.878 381 T HN 0.593 nan 8.240 nan 0.000 0.479 382 D N 1.066 121.370 120.400 -0.159 0.000 2.194 382 D HA -0.020 4.628 4.640 0.014 0.000 0.204 382 D C 2.187 178.455 176.300 -0.053 0.000 0.964 382 D CA 0.906 54.869 54.000 -0.062 0.000 0.846 382 D CB -0.247 40.545 40.800 -0.014 0.000 0.962 382 D HN 0.371 nan 8.370 nan 0.000 0.490 383 S N -0.608 115.023 115.700 -0.116 0.000 2.406 383 S HA -0.042 4.436 4.470 0.014 0.000 0.228 383 S C 1.462 176.090 174.600 0.047 0.000 1.020 383 S CA 0.375 58.560 58.200 -0.025 0.000 0.965 383 S CB -0.332 62.876 63.200 0.014 0.000 0.798 383 S HN 0.278 nan 8.310 nan 0.000 0.488 384 F N 1.931 121.822 119.950 -0.099 0.000 2.171 384 F HA 0.040 4.552 4.527 -0.025 0.000 0.300 384 F C 1.975 177.553 175.800 -0.369 0.000 1.090 384 F CA 0.032 57.864 58.000 -0.281 0.000 1.293 384 F CB -1.280 37.650 39.000 -0.117 0.000 1.013 384 F HN 0.153 nan 8.300 nan 0.000 0.486 385 L N -0.799 120.425 121.223 0.003 0.000 2.017 385 L HA -0.234 4.114 4.340 0.014 0.000 0.208 385 L C 2.389 179.231 176.870 -0.047 0.000 1.073 385 L CA 1.767 56.590 54.840 -0.029 0.000 0.745 385 L CB -1.282 40.779 42.059 0.003 0.000 0.894 385 L HN 0.107 nan 8.230 nan 0.000 0.432 386 T N -0.254 114.289 114.554 -0.018 0.000 2.720 386 T HA -0.152 4.206 4.350 0.014 0.000 0.268 386 T C 1.798 176.465 174.700 -0.055 0.000 1.037 386 T CA 1.452 63.563 62.100 0.017 0.000 1.144 386 T CB -0.556 68.345 68.868 0.055 0.000 0.864 386 T HN 0.584 nan 8.240 nan 0.000 0.444 387 G N 0.671 109.387 108.800 -0.140 0.000 2.432 387 G HA2 -0.216 3.752 3.960 0.014 0.000 0.219 387 G HA3 -0.216 3.752 3.960 0.014 0.000 0.219 387 G C 1.503 176.304 174.900 -0.165 0.000 1.135 387 G CA 0.554 45.548 45.100 -0.177 0.000 0.767 387 G HN 0.490 nan 8.290 nan 0.000 0.550 388 Q N -0.361 119.285 119.800 -0.256 0.000 2.083 388 Q HA 0.073 4.422 4.340 0.014 0.000 0.198 388 Q C 2.619 178.624 176.000 0.009 0.000 0.969 388 Q CA 0.794 56.560 55.803 -0.060 0.000 0.838 388 Q CB -0.129 28.565 28.738 -0.073 0.000 0.900 388 Q HN 0.514 nan 8.270 nan 0.000 0.436 389 I N 0.732 121.311 120.570 0.014 0.000 2.179 389 I HA -0.288 3.890 4.170 0.014 0.000 0.242 389 I C 2.407 178.577 176.117 0.088 0.000 1.088 389 I CA 0.889 62.237 61.300 0.080 0.000 1.357 389 I CB -0.271 37.809 38.000 0.133 0.000 1.051 389 I HN 0.237 nan 8.210 nan 0.000 0.409 390 L N 0.726 121.918 121.223 -0.053 0.000 1.989 390 L HA -0.247 4.101 4.340 0.014 0.000 0.211 390 L C 2.519 179.349 176.870 -0.066 0.000 1.071 390 L CA 1.694 56.354 54.840 -0.301 0.000 0.749 390 L CB -0.177 41.493 42.059 -0.648 0.000 0.890 390 L HN 0.202 nan 8.230 nan 0.000 0.431 391 L N -0.554 120.675 121.223 0.008 0.000 2.131 391 L HA -0.218 4.130 4.340 0.014 0.000 0.210 391 L C 2.587 179.520 176.870 0.106 0.000 1.092 391 L CA 1.010 55.902 54.840 0.086 0.000 0.759 391 L CB -0.437 41.711 42.059 0.149 0.000 0.903 391 L HN 0.431 nan 8.230 nan 0.000 0.435 392 Q N 0.348 120.207 119.800 0.098 0.000 2.083 392 Q HA -0.179 4.170 4.340 0.014 0.000 0.198 392 Q C 1.658 177.754 176.000 0.161 0.000 0.969 392 Q CA 1.653 57.523 55.803 0.112 0.000 0.838 392 Q CB -0.031 28.761 28.738 0.090 0.000 0.900 392 Q HN 0.367 nan 8.270 nan 0.000 0.436 393 D N 0.311 120.820 120.400 0.180 0.000 2.097 393 D HA -0.175 4.474 4.640 0.014 0.000 0.195 393 D C 1.926 178.362 176.300 0.227 0.000 0.989 393 D CA 1.152 55.315 54.000 0.272 0.000 0.827 393 D CB -0.436 40.545 40.800 0.301 0.000 0.966 393 D HN 0.328 nan 8.370 nan 0.000 0.456 394 L N 0.905 122.213 121.223 0.141 0.000 1.970 394 L HA -0.257 4.092 4.340 0.014 0.000 0.212 394 L C 2.366 179.283 176.870 0.080 0.000 1.071 394 L CA 1.790 56.679 54.840 0.083 0.000 0.751 394 L CB -0.186 41.893 42.059 0.034 0.000 0.889 394 L HN -0.039 nan 8.230 nan 0.000 0.432 395 K N -0.102 120.362 120.400 0.107 0.000 2.063 395 K HA -0.214 4.114 4.320 0.014 0.000 0.208 395 K C 1.789 178.419 176.600 0.050 0.000 1.048 395 K CA 1.550 57.889 56.287 0.087 0.000 0.928 395 K CB -0.226 32.327 32.500 0.087 0.000 0.713 395 K HN 0.494 nan 8.250 nan 0.000 0.442 396 A N 0.124 122.988 122.820 0.073 0.000 2.168 396 A HA 0.138 4.467 4.320 0.014 0.000 0.215 396 A C 1.356 178.807 177.584 -0.222 0.000 1.152 396 A CA 0.993 53.031 52.037 0.002 0.000 0.716 396 A CB -0.522 18.613 19.000 0.224 0.000 0.794 396 A HN 0.623 nan 8.150 nan 0.000 0.465 397 G N -1.616 107.104 108.800 -0.133 0.000 2.171 397 G HA2 -0.276 3.692 3.960 0.014 0.000 0.238 397 G HA3 -0.276 3.692 3.960 0.014 0.000 0.238 397 G C 0.221 174.975 174.900 -0.243 0.000 1.039 397 G CA 0.682 45.685 45.100 -0.161 0.000 0.759 397 G HN 0.753 nan 8.290 nan 0.000 0.501 398 H N -0.941 118.170 119.070 0.069 0.000 2.553 398 H HA 0.427 4.991 4.556 0.013 0.000 0.265 398 H C 1.574 176.957 175.328 0.093 0.000 0.964 398 H CA 0.363 56.456 56.048 0.075 0.000 1.156 398 H CB 0.340 30.150 29.762 0.080 0.000 1.411 398 H HN 0.464 nan 8.280 nan 0.000 0.558 399 L N 0.974 122.305 121.223 0.181 0.000 2.352 399 L HA 0.374 4.722 4.340 0.014 0.000 0.269 399 L C -1.933 175.029 176.870 0.153 0.000 1.034 399 L CA -2.535 52.415 54.840 0.185 0.000 0.806 399 L CB 0.640 42.828 42.059 0.215 0.000 1.244 399 L HN -0.107 nan 8.230 nan 0.000 0.447 400 P HA -0.069 nan 4.420 nan 0.000 0.261 400 P C -0.472 176.930 177.300 0.171 0.000 1.165 400 P CA 0.351 63.532 63.100 0.135 0.000 0.759 400 P CB 0.478 32.238 31.700 0.099 0.000 0.772 401 S N 1.985 117.744 115.700 0.097 0.000 2.601 401 S HA 0.657 5.135 4.470 0.014 0.000 0.271 401 S C 0.318 174.977 174.600 0.098 0.000 1.305 401 S CA 0.709 58.959 58.200 0.083 0.000 1.022 401 S CB -0.043 63.180 63.200 0.038 0.000 0.940 401 S HN 0.889 nan 8.310 nan 0.000 0.525 402 G N 4.203 113.068 108.800 0.108 0.000 2.498 402 G HA2 -0.076 3.893 3.960 0.014 0.000 0.651 402 G HA3 -0.076 3.893 3.960 0.014 0.000 0.651 402 G C -2.458 172.545 174.900 0.171 0.000 1.284 402 G CA -0.313 44.843 45.100 0.093 0.000 0.950 402 G HN 0.546 nan 8.290 nan 0.000 0.511 403 P HA 0.072 nan 4.420 nan 0.000 0.215 403 P C 0.575 177.871 177.300 -0.007 0.000 1.157 403 P CA 0.938 64.081 63.100 0.071 0.000 0.859 403 P CB 0.003 31.709 31.700 0.010 0.000 0.786 404 R N -1.464 118.927 120.500 -0.181 0.000 1.391 404 R HA -0.109 4.239 4.340 0.014 0.000 0.397 404 R C -1.918 174.233 176.300 -0.248 0.000 1.327 404 R CA 0.626 56.515 56.100 -0.352 0.000 1.288 404 R CB -1.987 27.846 30.300 -0.779 0.000 3.628 404 R HN 0.269 nan 8.270 nan 0.000 0.479 405 P HA -0.062 nan 4.420 nan 0.000 0.227 405 P C 1.033 178.189 177.300 -0.239 0.000 1.161 405 P CA 1.571 64.558 63.100 -0.188 0.000 0.788 405 P CB 0.344 31.964 31.700 -0.134 0.000 0.822 406 G N 1.150 109.655 108.800 -0.493 0.000 2.547 406 G HA2 -0.347 3.621 3.960 0.014 0.000 0.271 406 G HA3 -0.347 3.621 3.960 0.014 0.000 0.271 406 G C 1.188 175.848 174.900 -0.400 0.000 1.209 406 G CA 1.072 45.698 45.100 -0.790 0.000 0.959 406 G HN 0.372 nan 8.290 nan 0.000 0.563 407 S N 0.253 115.877 115.700 -0.127 0.000 2.419 407 S HA 0.151 4.630 4.470 0.014 0.000 0.233 407 S C 2.686 177.266 174.600 -0.034 0.000 1.016 407 S CA 2.196 60.378 58.200 -0.030 0.000 0.974 407 S CB -0.638 62.560 63.200 -0.003 0.000 0.786 407 S HN 2.150 nan 8.310 nan 0.000 0.492 408 A N 1.372 124.176 122.820 -0.027 0.000 1.917 408 A HA -0.041 4.287 4.320 0.014 0.000 0.219 408 A C 1.949 179.554 177.584 0.035 0.000 1.182 408 A CA 1.723 53.763 52.037 0.005 0.000 0.633 408 A CB -1.037 17.963 19.000 0.001 0.000 0.819 408 A HN 0.630 nan 8.150 nan 0.000 0.448 409 F N 0.422 120.307 119.950 -0.109 0.000 2.187 409 F HA -0.034 4.500 4.527 0.012 0.000 0.295 409 F C 1.900 177.656 175.800 -0.072 0.000 1.091 409 F CA 0.975 58.918 58.000 -0.095 0.000 1.308 409 F CB -0.060 38.864 39.000 -0.127 0.000 1.030 409 F HN 0.116 nan 8.300 nan 0.000 0.487 410 I N 0.784 121.272 120.570 -0.138 0.000 2.252 410 I HA -0.232 3.947 4.170 0.014 0.000 0.245 410 I C 2.172 178.176 176.117 -0.189 0.000 1.102 410 I CA 1.328 62.508 61.300 -0.201 0.000 1.385 410 I CB -1.461 36.543 38.000 0.007 0.000 1.064 410 I HN 0.176 nan 8.210 nan 0.000 0.414 411 K N 0.977 121.302 120.400 -0.124 0.000 2.147 411 K HA -0.090 4.238 4.320 0.014 0.000 0.205 411 K C 2.176 178.717 176.600 -0.099 0.000 1.049 411 K CA 1.397 57.638 56.287 -0.077 0.000 0.936 411 K CB -0.165 32.326 32.500 -0.015 0.000 0.722 411 K HN 0.291 nan 8.250 nan 0.000 0.446 412 A N 1.287 124.021 122.820 -0.144 0.000 1.969 412 A HA -0.101 4.227 4.320 0.014 0.000 0.218 412 A C 2.059 179.530 177.584 -0.189 0.000 1.169 412 A CA 1.107 53.057 52.037 -0.144 0.000 0.635 412 A CB -0.446 18.472 19.000 -0.137 0.000 0.810 412 A HN 0.141 nan 8.150 nan 0.000 0.445 413 L N -0.805 120.244 121.223 -0.291 0.000 2.072 413 L HA -0.118 4.230 4.340 0.014 0.000 0.205 413 L C 2.517 179.301 176.870 -0.143 0.000 1.079 413 L CA 0.923 55.609 54.840 -0.258 0.000 0.752 413 L CB -0.523 41.325 42.059 -0.351 0.000 0.906 413 L HN 0.363 nan 8.230 nan 0.000 0.436 414 L N -0.630 120.524 121.223 -0.115 0.000 2.056 414 L HA -0.211 4.137 4.340 0.014 0.000 0.207 414 L C 2.266 179.121 176.870 -0.025 0.000 1.078 414 L CA 0.933 55.748 54.840 -0.040 0.000 0.749 414 L CB -0.687 41.379 42.059 0.011 0.000 0.901 414 L HN 0.260 nan 8.230 nan 0.000 0.433 415 D N 0.064 120.436 120.400 -0.047 0.000 2.103 415 D HA -0.176 4.472 4.640 0.014 0.000 0.190 415 D C 2.384 178.652 176.300 -0.054 0.000 0.997 415 D CA 1.786 55.753 54.000 -0.054 0.000 0.833 415 D CB -0.162 40.596 40.800 -0.071 0.000 0.961 415 D HN 0.153 nan 8.370 nan 0.000 0.447 416 S N 0.148 115.810 115.700 -0.063 0.000 2.368 416 S HA -0.117 4.361 4.470 0.014 0.000 0.225 416 S C 1.823 176.400 174.600 -0.039 0.000 1.030 416 S CA 0.796 58.964 58.200 -0.053 0.000 0.999 416 S CB -0.101 63.063 63.200 -0.060 0.000 0.844 416 S HN 0.231 nan 8.310 nan 0.000 0.459 417 R N 0.434 120.912 120.500 -0.037 0.000 2.339 417 R HA 0.082 4.430 4.340 0.014 0.000 0.199 417 R C 1.448 177.749 176.300 0.002 0.000 1.018 417 R CA 0.515 56.603 56.100 -0.021 0.000 1.036 417 R CB -0.262 30.024 30.300 -0.024 0.000 0.899 417 R HN 0.508 nan 8.270 nan 0.000 0.473 418 G N 0.201 109.006 108.800 0.009 0.000 2.136 418 G HA2 -0.237 3.731 3.960 0.014 0.000 0.242 418 G HA3 -0.237 3.731 3.960 0.014 0.000 0.242 418 G C -0.055 174.896 174.900 0.085 0.000 0.989 418 G CA -0.009 45.113 45.100 0.037 0.000 0.682 418 G HN 0.154 nan 8.290 nan 0.000 0.522 419 V N 0.589 120.558 119.914 0.093 0.000 2.370 419 V HA 0.599 4.727 4.120 0.014 0.000 0.279 419 V C -0.018 176.229 176.094 0.255 0.000 1.029 419 V CA -0.667 61.721 62.300 0.146 0.000 0.870 419 V CB 1.329 33.211 31.823 0.098 0.000 0.984 419 V HN 0.372 nan 8.190 nan 0.000 0.451 420 W N 10.388 131.745 121.300 0.094 0.000 2.299 420 W HA 0.566 5.234 4.660 0.013 0.000 0.319 420 W C -2.528 174.139 176.519 0.247 0.000 1.008 420 W CA -3.367 54.058 57.345 0.133 0.000 1.384 420 W CB 0.919 30.423 29.460 0.073 0.000 1.220 420 W HN 0.370 nan 8.180 nan 0.000 0.402 421 P HA 0.039 nan 4.420 nan 0.000 0.270 421 P C -0.652 176.788 177.300 0.235 0.000 1.223 421 P CA 0.028 63.307 63.100 0.299 0.000 0.785 421 P CB 1.400 33.323 31.700 0.372 0.000 0.923 422 V N 2.146 122.082 119.914 0.038 0.000 2.385 422 V HA 0.138 4.266 4.120 0.014 0.000 0.269 422 V C 1.117 177.297 176.094 0.142 0.000 1.043 422 V CA -0.081 62.215 62.300 -0.008 0.000 0.906 422 V CB 0.478 32.275 31.823 -0.044 0.000 0.995 422 V HN 0.734 nan 8.190 nan 0.000 0.467 423 S N 4.414 120.228 115.700 0.190 0.000 2.645 423 S HA 0.328 4.806 4.470 0.014 0.000 0.266 423 S C 0.854 175.679 174.600 0.374 0.000 1.258 423 S CA -0.303 58.015 58.200 0.197 0.000 0.990 423 S CB 0.630 63.925 63.200 0.159 0.000 0.967 423 S HN 0.498 nan 8.310 nan 0.000 0.556 424 F N 1.771 121.868 119.950 0.245 0.000 2.216 424 F HA -0.092 4.445 4.527 0.017 0.000 0.300 424 F C 2.573 178.461 175.800 0.146 0.000 1.085 424 F CA 1.916 60.017 58.000 0.169 0.000 1.326 424 F CB -0.655 38.413 39.000 0.112 0.000 1.027 424 F HN 0.698 nan 8.300 nan 0.000 0.497 425 S N -0.470 115.352 115.700 0.203 0.000 2.383 425 S HA -0.189 4.290 4.470 0.014 0.000 0.227 425 S C 1.623 176.219 174.600 -0.007 0.000 1.026 425 S CA 1.219 59.464 58.200 0.075 0.000 0.981 425 S CB -0.558 62.702 63.200 0.101 0.000 0.818 425 S HN 0.375 nan 8.310 nan 0.000 0.472 426 D N 1.163 121.596 120.400 0.056 0.000 2.092 426 D HA -0.136 4.512 4.640 0.014 0.000 0.193 426 D C 1.530 177.785 176.300 -0.074 0.000 0.994 426 D CA 1.094 55.106 54.000 0.020 0.000 0.828 426 D CB -0.525 40.311 40.800 0.061 0.000 0.963 426 D HN 0.625 nan 8.370 nan 0.000 0.450 427 W N 2.224 123.369 121.300 -0.258 0.000 2.338 427 W HA -0.197 4.473 4.660 0.017 0.000 0.304 427 W C 1.547 177.822 176.519 -0.407 0.000 1.212 427 W CA 1.116 58.217 57.345 -0.406 0.000 1.264 427 W CB 0.008 29.048 29.460 -0.700 0.000 1.142 427 W HN -0.045 nan 8.180 nan 0.000 0.512 428 E N 0.773 120.494 120.200 -0.798 0.000 2.118 428 E HA -0.288 4.070 4.350 0.014 0.000 0.195 428 E C 2.027 178.288 176.600 -0.565 0.000 0.992 428 E CA 1.767 57.709 56.400 -0.763 0.000 0.804 428 E CB -0.599 28.883 29.700 -0.364 0.000 0.741 428 E HN 0.427 nan 8.360 nan 0.000 0.458 429 K N 0.890 121.070 120.400 -0.366 0.000 2.057 429 K HA -0.171 4.157 4.320 0.014 0.000 0.207 429 K C 2.296 178.710 176.600 -0.309 0.000 1.049 429 K CA 0.911 57.042 56.287 -0.260 0.000 0.931 429 K CB -0.128 32.286 32.500 -0.144 0.000 0.714 429 K HN 0.027 nan 8.250 nan 0.000 0.440 430 L N 1.794 122.799 121.223 -0.363 0.000 2.093 430 L HA -0.132 4.217 4.340 0.014 0.000 0.208 430 L C 1.830 178.391 176.870 -0.514 0.000 1.085 430 L CA 2.104 56.751 54.840 -0.322 0.000 0.755 430 L CB -0.655 41.298 42.059 -0.176 0.000 0.904 430 L HN 0.265 nan 8.230 nan 0.000 0.435 431 D N -0.429 119.367 120.400 -1.006 0.000 2.104 431 D HA -0.214 4.434 4.640 0.014 0.000 0.194 431 D C 2.140 178.155 176.300 -0.474 0.000 0.994 431 D CA 1.531 54.947 54.000 -0.974 0.000 0.830 431 D CB -0.044 39.918 40.800 -1.398 0.000 0.959 431 D HN 0.434 nan 8.370 nan 0.000 0.452 432 A N 0.056 122.633 122.820 -0.404 0.000 1.908 432 A HA -0.203 4.125 4.320 0.014 0.000 0.218 432 A C 2.189 179.663 177.584 -0.183 0.000 1.181 432 A CA 2.054 53.945 52.037 -0.243 0.000 0.627 432 A CB -0.857 18.022 19.000 -0.201 0.000 0.818 432 A HN 0.308 nan 8.150 nan 0.000 0.445 433 E N 0.341 120.429 120.200 -0.185 0.000 2.051 433 E HA -0.181 4.177 4.350 0.014 0.000 0.192 433 E C 1.901 178.433 176.600 -0.113 0.000 0.991 433 E CA 1.869 58.191 56.400 -0.130 0.000 0.799 433 E CB -0.328 29.302 29.700 -0.117 0.000 0.748 433 E HN 0.715 nan 8.360 nan 0.000 0.449 434 E N -0.453 119.667 120.200 -0.133 0.000 2.085 434 E HA -0.163 4.196 4.350 0.014 0.000 0.194 434 E C 2.185 178.736 176.600 -0.082 0.000 0.994 434 E CA 1.459 57.805 56.400 -0.089 0.000 0.801 434 E CB -0.057 29.604 29.700 -0.065 0.000 0.743 434 E HN 0.144 nan 8.360 nan 0.000 0.453 435 V N 1.054 120.905 119.914 -0.104 0.000 2.295 435 V HA -0.250 3.879 4.120 0.014 0.000 0.246 435 V C 2.311 178.360 176.094 -0.075 0.000 1.049 435 V CA 1.901 64.149 62.300 -0.087 0.000 1.024 435 V CB -0.453 31.310 31.823 -0.100 0.000 0.648 435 V HN 0.194 nan 8.190 nan 0.000 0.447 436 S N -0.416 115.235 115.700 -0.081 0.000 2.368 436 S HA -0.195 4.283 4.470 0.014 0.000 0.225 436 S C 2.067 176.634 174.600 -0.055 0.000 1.030 436 S CA 1.433 59.594 58.200 -0.065 0.000 0.999 436 S CB -0.355 62.805 63.200 -0.066 0.000 0.844 436 S HN 0.518 nan 8.310 nan 0.000 0.459 437 R N 0.521 120.988 120.500 -0.056 0.000 2.159 437 R HA -0.072 4.277 4.340 0.014 0.000 0.237 437 R C 2.487 178.761 176.300 -0.043 0.000 1.131 437 R CA 1.130 57.202 56.100 -0.046 0.000 0.982 437 R CB -0.608 29.666 30.300 -0.044 0.000 0.868 437 R HN 0.481 nan 8.270 nan 0.000 0.453 438 G N 0.335 109.107 108.800 -0.046 0.000 2.484 438 G HA2 -0.207 3.761 3.960 0.014 0.000 0.218 438 G HA3 -0.207 3.761 3.960 0.014 0.000 0.218 438 G C 1.254 176.129 174.900 -0.042 0.000 1.130 438 G CA 0.003 45.077 45.100 -0.044 0.000 0.784 438 G HN 0.169 nan 8.290 nan 0.000 0.543 439 Q N 0.774 120.548 119.800 -0.042 0.000 2.030 439 Q HA -0.096 4.253 4.340 0.014 0.000 0.204 439 Q C 3.024 179.003 176.000 -0.034 0.000 0.986 439 Q CA 1.604 57.384 55.803 -0.039 0.000 0.843 439 Q CB -0.776 27.938 28.738 -0.039 0.000 0.904 439 Q HN 0.429 nan 8.270 nan 0.000 0.420 440 A N 1.309 124.109 122.820 -0.033 0.000 1.865 440 A HA -0.173 4.155 4.320 0.014 0.000 0.217 440 A C 2.258 179.825 177.584 -0.028 0.000 1.191 440 A CA 2.336 54.356 52.037 -0.029 0.000 0.623 440 A CB -0.686 18.297 19.000 -0.027 0.000 0.826 440 A HN 0.490 nan 8.150 nan 0.000 0.444 441 S N -1.595 114.087 115.700 -0.031 0.000 2.607 441 S HA 0.354 4.832 4.470 0.014 0.000 0.224 441 S C 1.326 175.906 174.600 -0.033 0.000 0.969 441 S CA 0.982 59.164 58.200 -0.031 0.000 0.927 441 S CB -0.485 62.696 63.200 -0.033 0.000 0.772 441 S HN 2.018 nan 8.310 nan 0.000 0.533 442 G N 0.825 109.604 108.800 -0.035 0.000 2.160 442 G HA2 -0.243 3.725 3.960 0.014 0.000 0.244 442 G HA3 -0.243 3.725 3.960 0.014 0.000 0.244 442 G C -0.149 174.727 174.900 -0.040 0.000 1.022 442 G CA 0.328 45.406 45.100 -0.036 0.000 0.741 442 G HN 0.603 nan 8.290 nan 0.000 0.508 443 K N -0.898 119.477 120.400 -0.042 0.000 2.313 443 K HA 0.543 4.871 4.320 0.014 0.000 0.235 443 K C -1.749 174.824 176.600 -0.044 0.000 1.035 443 K CA -2.041 54.219 56.287 -0.045 0.000 0.868 443 K CB 1.861 34.333 32.500 -0.047 0.000 1.232 443 K HN -0.133 nan 8.250 nan 0.000 0.459 444 P HA -0.093 nan 4.420 nan 0.000 0.220 444 P C -0.742 176.532 177.300 -0.043 0.000 1.152 444 P CA 1.000 64.074 63.100 -0.043 0.000 0.812 444 P CB 0.308 31.982 31.700 -0.042 0.000 0.792 445 R N -2.862 117.614 120.500 -0.041 0.000 2.774 445 R HA 0.538 4.886 4.340 0.014 0.000 0.279 445 R C -1.703 174.574 176.300 -0.038 0.000 1.022 445 R CA -0.852 55.224 56.100 -0.040 0.000 0.855 445 R CB 0.480 30.763 30.300 -0.030 0.000 1.279 445 R HN -0.366 nan 8.270 nan 0.000 0.485 446 E N 1.529 121.707 120.200 -0.037 0.000 2.267 446 E HA 0.288 4.646 4.350 0.014 0.000 0.248 446 E C -1.287 175.300 176.600 -0.022 0.000 0.899 446 E CA -0.603 55.776 56.400 -0.034 0.000 0.764 446 E CB 1.241 30.919 29.700 -0.037 0.000 1.227 446 E HN 0.426 nan 8.360 nan 0.000 0.421 447 K N 3.224 123.618 120.400 -0.010 0.000 2.485 447 K HA 0.089 4.418 4.320 0.014 0.000 0.277 447 K C -0.074 176.537 176.600 0.018 0.000 0.990 447 K CA -0.287 56.011 56.287 0.018 0.000 0.994 447 K CB 0.536 33.056 32.500 0.033 0.000 0.906 447 K HN 0.414 nan 8.250 nan 0.000 0.488 448 L N 4.600 125.843 121.223 0.034 0.000 2.331 448 L HA 0.088 4.436 4.340 0.014 0.000 0.278 448 L C 1.149 178.047 176.870 0.046 0.000 1.106 448 L CA 0.544 55.400 54.840 0.027 0.000 0.824 448 L CB 0.832 42.904 42.059 0.022 0.000 1.142 448 L HN 0.714 nan 8.230 nan 0.000 0.443 449 L N 1.032 122.274 121.223 0.032 0.000 2.500 449 L HA 0.147 4.495 4.340 0.014 0.000 0.219 449 L C 0.375 177.263 176.870 0.030 0.000 1.057 449 L CA -0.075 54.788 54.840 0.038 0.000 0.854 449 L CB 0.140 42.212 42.059 0.021 0.000 1.078 449 L HN 0.552 nan 8.230 nan 0.000 0.480 450 D N 1.539 121.951 120.400 0.021 0.000 2.338 450 D HA 0.083 4.732 4.640 0.014 0.000 0.255 450 D C -1.676 174.632 176.300 0.012 0.000 1.237 450 D CA -1.817 52.192 54.000 0.016 0.000 0.883 450 D CB 1.507 42.315 40.800 0.014 0.000 1.087 450 D HN -0.125 nan 8.370 nan 0.000 0.485 451 P HA -0.183 nan 4.420 nan 0.000 0.216 451 P C 1.106 178.404 177.300 -0.004 0.000 1.150 451 P CA 0.987 64.087 63.100 0.001 0.000 0.843 451 P CB 0.292 31.991 31.700 -0.001 0.000 0.787 452 Q N -0.308 119.494 119.800 0.003 0.000 2.050 452 Q HA -0.179 4.169 4.340 0.014 0.000 0.202 452 Q C 2.177 178.178 176.000 0.001 0.000 0.980 452 Q CA 1.613 57.419 55.803 0.005 0.000 0.840 452 Q CB -0.972 27.773 28.738 0.012 0.000 0.898 452 Q HN 0.391 nan 8.270 nan 0.000 0.424 453 E N -0.802 119.398 120.200 0.002 0.000 2.107 453 E HA -0.133 4.225 4.350 0.014 0.000 0.191 453 E C 1.814 178.408 176.600 -0.011 0.000 0.982 453 E CA 0.735 57.134 56.400 -0.002 0.000 0.809 453 E CB 0.030 29.731 29.700 0.001 0.000 0.756 453 E HN 0.335 nan 8.360 nan 0.000 0.459 454 M N 0.321 119.915 119.600 -0.009 0.000 2.086 454 M HA -0.171 4.318 4.480 0.014 0.000 0.261 454 M C 2.373 178.641 176.300 -0.053 0.000 1.067 454 M CA 1.315 56.605 55.300 -0.017 0.000 1.116 454 M CB -0.272 32.330 32.600 0.004 0.000 1.348 454 M HN 0.163 nan 8.290 nan 0.000 0.407 455 L N -0.355 120.831 121.223 -0.062 0.000 2.042 455 L HA -0.251 4.097 4.340 0.014 0.000 0.210 455 L C 2.694 179.530 176.870 -0.056 0.000 1.076 455 L CA 1.515 56.294 54.840 -0.100 0.000 0.749 455 L CB -0.519 41.505 42.059 -0.059 0.000 0.893 455 L HN 0.266 nan 8.230 nan 0.000 0.432 456 R N -0.183 120.305 120.500 -0.021 0.000 2.073 456 R HA -0.145 4.203 4.340 0.014 0.000 0.234 456 R C 2.211 178.502 176.300 -0.015 0.000 1.134 456 R CA 1.323 57.421 56.100 -0.002 0.000 0.952 456 R CB -0.387 29.915 30.300 0.004 0.000 0.850 456 R HN 0.284 nan 8.270 nan 0.000 0.433 457 L N 0.630 121.835 121.223 -0.031 0.000 2.362 457 L HA -0.115 4.234 4.340 0.014 0.000 0.219 457 L C 1.878 178.710 176.870 -0.063 0.000 1.134 457 L CA 0.656 55.469 54.840 -0.045 0.000 0.807 457 L CB -0.205 41.823 42.059 -0.052 0.000 0.927 457 L HN 0.243 nan 8.230 nan 0.000 0.447 458 L N -0.537 120.640 121.223 -0.077 0.000 2.492 458 L HA 0.082 4.430 4.340 0.014 0.000 0.223 458 L C 1.501 178.367 176.870 -0.007 0.000 1.132 458 L CA 0.715 55.492 54.840 -0.107 0.000 0.850 458 L CB -0.231 41.671 42.059 -0.262 0.000 0.966 458 L HN 0.487 nan 8.230 nan 0.000 0.454 459 G N -1.164 107.655 108.800 0.032 0.000 2.159 459 G HA2 -0.196 3.772 3.960 0.014 0.000 0.227 459 G HA3 -0.196 3.772 3.960 0.014 0.000 0.227 459 G C 0.183 175.113 174.900 0.049 0.000 0.986 459 G CA -0.371 44.778 45.100 0.082 0.000 0.651 459 G HN 0.438 nan 8.290 nan 0.000 0.523 460 H N 0.000 118.896 119.070 -0.290 0.000 2.539 460 H HA 0.000 4.564 4.556 0.014 0.000 0.296 460 H CA 0.000 55.777 56.048 -0.452 0.000 1.023 460 H CB 0.000 29.344 29.762 -0.697 0.000 1.292 460 H HN 0.000 nan 8.280 nan 0.000 0.496