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 1e1m_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 0.000 174.746 174.700 0.077 0.000 1.109 6 T CA 0.000 62.145 62.100 0.076 0.000 1.349 6 T CB 0.000 68.923 68.868 0.091 0.000 0.612 7 P HA 0.285 nan 4.420 nan 0.000 0.267 7 P C -0.655 176.750 177.300 0.176 0.000 1.205 7 P CA -0.140 62.907 63.100 -0.089 0.000 0.765 7 P CB 0.465 31.972 31.700 -0.321 0.000 0.828 8 Q N 2.846 122.921 119.800 0.459 0.000 2.348 8 Q HA 0.500 4.836 4.340 -0.006 0.000 0.265 8 Q C -0.293 176.009 176.000 0.503 0.000 0.998 8 Q CA -0.257 55.793 55.803 0.411 0.000 0.831 8 Q CB 1.787 30.660 28.738 0.226 0.000 1.251 8 Q HN 0.479 nan 8.270 nan 0.000 0.456 9 I N 1.769 122.589 120.570 0.416 0.000 2.569 9 I HA 0.490 4.657 4.170 -0.006 0.000 0.296 9 I C 0.032 176.162 176.117 0.021 0.000 1.028 9 I CA -1.098 60.343 61.300 0.235 0.000 1.082 9 I CB 1.944 40.004 38.000 0.100 0.000 1.264 9 I HN 0.623 nan 8.210 nan 0.000 0.429 10 C N 4.493 123.624 119.300 -0.281 0.000 2.614 10 C HA 0.887 5.343 4.460 -0.006 0.000 0.320 10 C C -0.600 174.312 174.990 -0.129 0.000 1.200 10 C CA -0.594 58.179 59.018 -0.408 0.000 1.700 10 C CB 1.236 28.395 27.740 -0.967 0.000 2.275 10 C HN 0.534 nan 8.230 nan 0.000 0.492 11 V N 3.345 123.238 119.914 -0.035 0.000 2.487 11 V HA 0.507 4.623 4.120 -0.006 0.000 0.298 11 V C -0.347 175.784 176.094 0.062 0.000 1.028 11 V CA -0.330 61.968 62.300 -0.003 0.000 0.860 11 V CB 1.872 33.661 31.823 -0.057 0.000 0.991 11 V HN 0.857 nan 8.190 nan 0.000 0.427 12 V N 4.421 124.378 119.914 0.071 0.000 2.304 12 V HA 0.870 4.987 4.120 -0.006 0.000 0.269 12 V C 0.519 176.686 176.094 0.122 0.000 1.036 12 V CA 0.372 62.732 62.300 0.101 0.000 0.840 12 V CB 0.590 32.462 31.823 0.082 0.000 1.036 12 V HN 1.256 nan 8.190 nan 0.000 0.466 13 G N 3.578 112.430 108.800 0.086 0.000 2.931 13 G HA2 0.029 3.985 3.960 -0.006 0.000 0.675 13 G HA3 0.029 3.985 3.960 -0.006 0.000 0.675 13 G C -0.098 174.801 174.900 -0.001 0.000 1.339 13 G CA -0.248 44.900 45.100 0.079 0.000 0.866 13 G HN 1.119 nan 8.290 nan 0.000 0.616 14 S N 1.065 116.781 115.700 0.025 0.000 2.537 14 S HA 0.615 5.081 4.470 -0.006 0.000 0.246 14 S C 1.201 175.882 174.600 0.135 0.000 1.036 14 S CA 0.685 58.876 58.200 -0.016 0.000 1.041 14 S CB 0.549 63.846 63.200 0.162 0.000 0.799 14 S HN 1.821 nan 8.310 nan 0.000 0.456 15 G N 2.074 110.913 108.800 0.066 0.000 2.525 15 G HA2 0.485 4.441 3.960 -0.006 0.000 0.287 15 G HA3 0.485 4.441 3.960 -0.006 0.000 0.287 15 G C -1.718 173.164 174.900 -0.028 0.000 1.350 15 G CA -1.738 43.402 45.100 0.066 0.000 1.039 15 G HN 0.183 nan 8.290 nan 0.000 0.513 16 P HA -0.112 nan 4.420 nan 0.000 0.216 16 P C 1.967 179.280 177.300 0.021 0.000 1.150 16 P CA 2.152 65.245 63.100 -0.011 0.000 0.843 16 P CB 0.079 31.908 31.700 0.216 0.000 0.787 17 A N -0.197 122.631 122.820 0.013 0.000 1.898 17 A HA -0.034 4.283 4.320 -0.006 0.000 0.216 17 A C 2.519 180.108 177.584 0.008 0.000 1.181 17 A CA 1.967 54.029 52.037 0.042 0.000 0.620 17 A CB -1.836 17.174 19.000 0.016 0.000 0.819 17 A HN 0.275 nan 8.150 nan 0.000 0.442 18 G N -1.416 107.345 108.800 -0.065 0.000 2.418 18 G HA2 -0.153 3.803 3.960 -0.006 0.000 0.217 18 G HA3 -0.153 3.803 3.960 -0.006 0.000 0.217 18 G C 1.360 176.118 174.900 -0.235 0.000 1.158 18 G CA 1.081 46.096 45.100 -0.141 0.000 0.771 18 G HN 0.392 nan 8.290 nan 0.000 0.545 19 F N -0.531 119.209 119.950 -0.350 0.000 2.206 19 F HA 0.150 4.674 4.527 -0.006 0.000 0.298 19 F C 2.402 178.040 175.800 -0.269 0.000 1.090 19 F CA 0.531 58.223 58.000 -0.513 0.000 1.323 19 F CB -0.239 37.942 39.000 -1.365 0.000 1.028 19 F HN 0.072 nan 8.300 nan 0.000 0.492 20 Y N -0.068 120.276 120.300 0.074 0.000 2.263 20 Y HA -0.152 4.391 4.550 -0.011 0.000 0.292 20 Y C 2.600 178.686 175.900 0.310 0.000 1.130 20 Y CA 1.417 59.665 58.100 0.246 0.000 1.179 20 Y CB -1.386 37.114 38.460 0.067 0.000 0.998 20 Y HN -0.068 nan 8.280 nan 0.000 0.532 21 T N -0.101 114.628 114.554 0.293 0.000 2.708 21 T HA -0.236 4.110 4.350 -0.006 0.000 0.266 21 T C 2.256 177.087 174.700 0.218 0.000 1.037 21 T CA 1.489 63.728 62.100 0.231 0.000 1.146 21 T CB -0.657 68.271 68.868 0.100 0.000 0.865 21 T HN 0.408 nan 8.240 nan 0.000 0.435 22 A N 1.232 124.124 122.820 0.120 0.000 1.877 22 A HA -0.193 4.123 4.320 -0.006 0.000 0.216 22 A C 2.295 179.970 177.584 0.150 0.000 1.186 22 A CA 1.964 54.047 52.037 0.076 0.000 0.620 22 A CB -0.826 18.150 19.000 -0.041 0.000 0.822 22 A HN 0.575 nan 8.150 nan 0.000 0.443 23 Q N -1.232 118.712 119.800 0.240 0.000 2.096 23 Q HA -0.304 4.032 4.340 -0.006 0.000 0.204 23 Q C 1.978 178.108 176.000 0.218 0.000 0.982 23 Q CA 2.239 58.191 55.803 0.249 0.000 0.850 23 Q CB -0.290 28.680 28.738 0.387 0.000 0.901 23 Q HN 0.893 nan 8.270 nan 0.000 0.422 24 H N -0.007 119.201 119.070 0.231 0.000 2.321 24 H HA -0.077 4.519 4.556 0.068 0.000 0.300 24 H C 1.984 177.425 175.328 0.188 0.000 1.087 24 H CA 1.920 58.067 56.048 0.164 0.000 1.319 24 H CB -0.145 29.735 29.762 0.196 0.000 1.379 24 H HN 0.231 nan 8.280 nan 0.000 0.501 25 L N -0.188 121.192 121.223 0.262 0.000 2.046 25 L HA -0.183 4.153 4.340 -0.006 0.000 0.208 25 L C 2.398 179.317 176.870 0.083 0.000 1.077 25 L CA 1.122 56.064 54.840 0.170 0.000 0.747 25 L CB -0.395 41.736 42.059 0.120 0.000 0.896 25 L HN 0.325 nan 8.230 nan 0.000 0.432 26 L N -0.301 120.949 121.223 0.044 0.000 2.217 26 L HA -0.150 4.187 4.340 -0.006 0.000 0.211 26 L C 2.639 179.478 176.870 -0.053 0.000 1.107 26 L CA 0.962 55.805 54.840 0.005 0.000 0.783 26 L CB -0.400 41.654 42.059 -0.007 0.000 0.919 26 L HN 0.251 nan 8.230 nan 0.000 0.442 27 K N -0.144 120.173 120.400 -0.138 0.000 2.116 27 K HA -0.136 4.181 4.320 -0.006 0.000 0.203 27 K C 1.545 177.847 176.600 -0.496 0.000 1.052 27 K CA 1.280 57.365 56.287 -0.337 0.000 0.952 27 K CB 0.056 32.255 32.500 -0.503 0.000 0.729 27 K HN 0.380 nan 8.250 nan 0.000 0.446 28 H N -2.129 116.821 119.070 -0.200 0.000 2.586 28 H HA 0.156 4.718 4.556 0.011 0.000 0.273 28 H C -0.629 174.670 175.328 -0.048 0.000 0.997 28 H CA 0.121 56.064 56.048 -0.176 0.000 1.177 28 H CB 0.458 30.023 29.762 -0.328 0.000 1.471 28 H HN 0.184 nan 8.280 nan 0.000 0.538 29 H N -0.012 119.051 119.070 -0.011 0.000 3.013 29 H HA 0.178 4.726 4.556 -0.012 0.000 0.326 29 H C 0.694 176.015 175.328 -0.011 0.000 0.973 29 H CA -0.390 55.662 56.048 0.006 0.000 1.369 29 H CB 1.242 31.019 29.762 0.026 0.000 1.598 29 H HN 0.145 nan 8.280 nan 0.000 0.518 30 S N 3.898 119.614 115.700 0.026 0.000 2.515 30 S HA -0.032 4.434 4.470 -0.006 0.000 0.231 30 S C 1.428 176.119 174.600 0.151 0.000 0.987 30 S CA 0.259 58.493 58.200 0.057 0.000 0.936 30 S CB 0.141 63.329 63.200 -0.021 0.000 0.766 30 S HN 0.606 nan 8.310 nan 0.000 0.528 31 R N 0.942 121.654 120.500 0.353 0.000 2.287 31 R HA 0.470 4.807 4.340 -0.006 0.000 0.197 31 R C 0.992 177.391 176.300 0.165 0.000 0.900 31 R CA 0.621 56.868 56.100 0.244 0.000 1.052 31 R CB -0.927 29.532 30.300 0.264 0.000 1.117 31 R HN 0.451 nan 8.270 nan 0.000 0.568 32 A N 2.408 125.275 122.820 0.079 0.000 2.555 32 A HA -0.002 4.315 4.320 -0.006 0.000 0.233 32 A C -0.209 177.415 177.584 0.067 0.000 1.060 32 A CA 0.307 52.303 52.037 -0.067 0.000 0.759 32 A CB -0.041 18.814 19.000 -0.242 0.000 0.995 32 A HN 0.267 nan 8.150 nan 0.000 0.506 33 H N 1.081 120.182 119.070 0.052 0.000 2.469 33 H HA 0.592 5.145 4.556 -0.005 0.000 0.342 33 H C -1.546 173.852 175.328 0.116 0.000 1.115 33 H CA -0.439 55.665 56.048 0.093 0.000 1.204 33 H CB 1.571 31.406 29.762 0.121 0.000 1.492 33 H HN 0.346 nan 8.280 nan 0.000 0.499 34 V N 5.408 125.216 119.914 -0.177 0.000 2.444 34 V HA 0.162 4.279 4.120 -0.006 0.000 0.294 34 V C -0.545 175.587 176.094 0.063 0.000 1.022 34 V CA -0.832 61.470 62.300 0.003 0.000 0.850 34 V CB 1.772 33.557 31.823 -0.062 0.000 0.992 34 V HN 0.733 nan 8.190 nan 0.000 0.426 35 D N 4.371 124.879 120.400 0.180 0.000 2.278 35 D HA 0.582 5.219 4.640 -0.006 0.000 0.245 35 D C -0.486 175.792 176.300 -0.036 0.000 1.052 35 D CA -0.091 54.011 54.000 0.170 0.000 0.834 35 D CB 2.435 43.422 40.800 0.312 0.000 1.194 35 D HN 0.349 nan 8.370 nan 0.000 0.481 36 I N 2.797 123.294 120.570 -0.121 0.000 2.355 36 I HA 0.225 4.392 4.170 -0.006 0.000 0.288 36 I C -0.615 175.342 176.117 -0.267 0.000 0.999 36 I CA -0.775 60.426 61.300 -0.165 0.000 1.163 36 I CB 0.697 38.553 38.000 -0.239 0.000 1.316 36 I HN 0.156 nan 8.210 nan 0.000 0.454 37 Y N 4.356 124.608 120.300 -0.080 0.000 2.334 37 Y HA 0.519 5.063 4.550 -0.010 0.000 0.328 37 Y C 0.196 176.010 175.900 -0.143 0.000 1.130 37 Y CA -0.469 57.562 58.100 -0.115 0.000 1.163 37 Y CB 1.490 39.900 38.460 -0.083 0.000 1.207 37 Y HN 0.469 nan 8.280 nan 0.000 0.471 38 E N 1.690 121.852 120.200 -0.064 0.000 2.304 38 E HA 0.248 4.595 4.350 -0.006 0.000 0.277 38 E C -0.200 176.392 176.600 -0.014 0.000 0.898 38 E CA -0.786 55.600 56.400 -0.024 0.000 0.764 38 E CB 1.598 31.304 29.700 0.009 0.000 1.216 38 E HN 0.516 nan 8.360 nan 0.000 0.419 39 K N 2.594 123.003 120.400 0.016 0.000 2.103 39 K HA 0.022 4.339 4.320 -0.006 0.000 0.204 39 K C 0.400 177.003 176.600 0.005 0.000 1.052 39 K CA 0.793 57.082 56.287 0.002 0.000 0.945 39 K CB 0.182 32.680 32.500 -0.004 0.000 0.722 39 K HN 0.503 nan 8.250 nan 0.000 0.443 40 Q N 0.762 120.578 119.800 0.028 0.000 2.443 40 Q HA 0.008 4.344 4.340 -0.006 0.000 0.232 40 Q C 1.366 177.391 176.000 0.043 0.000 1.026 40 Q CA 0.177 56.001 55.803 0.035 0.000 0.924 40 Q CB 0.752 29.543 28.738 0.089 0.000 1.256 40 Q HN 0.286 nan 8.270 nan 0.000 0.519 41 L N 0.264 121.508 121.223 0.035 0.000 2.376 41 L HA -0.017 4.320 4.340 -0.006 0.000 0.219 41 L C 0.963 177.865 176.870 0.052 0.000 1.133 41 L CA 0.314 55.164 54.840 0.018 0.000 0.816 41 L CB -0.134 41.920 42.059 -0.009 0.000 0.933 41 L HN 0.333 nan 8.230 nan 0.000 0.449 42 V N -4.489 115.435 119.914 0.017 0.000 3.001 42 V HA 0.655 4.772 4.120 -0.006 0.000 0.314 42 V C -2.620 173.251 176.094 -0.373 0.000 1.099 42 V CA -2.106 60.034 62.300 -0.266 0.000 0.989 42 V CB 1.853 33.465 31.823 -0.352 0.000 1.040 42 V HN -0.209 nan 8.190 nan 0.000 0.434 43 P HA 0.538 nan 4.420 nan 0.000 0.282 43 P C -0.477 176.301 177.300 -0.871 0.000 1.287 43 P CA 0.131 62.648 63.100 -0.972 0.000 0.792 43 P CB 0.748 31.344 31.700 -1.840 0.000 1.163 44 F N -3.541 116.375 119.950 -0.057 0.000 2.258 44 F HA -0.179 4.342 4.527 -0.009 0.000 0.438 44 F C 1.433 177.222 175.800 -0.019 0.000 0.547 44 F CA 1.082 59.058 58.000 -0.040 0.000 1.725 44 F CB -2.825 36.079 39.000 -0.160 0.000 2.391 44 F HN 0.708 nan 8.300 nan 0.000 0.260 45 G N 0.899 109.796 108.800 0.162 0.000 2.652 45 G HA2 -0.380 3.577 3.960 -0.006 0.000 0.318 45 G HA3 -0.380 3.577 3.960 -0.006 0.000 0.318 45 G C 1.052 176.053 174.900 0.168 0.000 1.295 45 G CA 0.576 45.787 45.100 0.185 0.000 0.999 45 G HN 0.571 nan 8.290 nan 0.000 0.548 46 L N 0.956 122.219 121.223 0.068 0.000 2.456 46 L HA -0.029 4.307 4.340 -0.006 0.000 0.224 46 L C 2.990 179.870 176.870 0.017 0.000 1.148 46 L CA 0.723 55.581 54.840 0.031 0.000 0.825 46 L CB -0.441 41.548 42.059 -0.117 0.000 0.937 46 L HN 0.373 nan 8.230 nan 0.000 0.450 47 V N -0.228 119.700 119.914 0.023 0.000 2.427 47 V HA -0.267 3.849 4.120 -0.006 0.000 0.248 47 V C 2.595 178.654 176.094 -0.058 0.000 1.051 47 V CA 1.883 64.179 62.300 -0.008 0.000 1.048 47 V CB -0.610 31.212 31.823 -0.002 0.000 0.666 47 V HN 0.499 nan 8.190 nan 0.000 0.456 48 R N -0.812 119.604 120.500 -0.140 0.000 2.080 48 R HA -0.004 4.333 4.340 -0.006 0.000 0.222 48 R C 1.981 178.103 176.300 -0.295 0.000 1.107 48 R CA 1.327 57.228 56.100 -0.332 0.000 0.980 48 R CB -0.068 29.778 30.300 -0.758 0.000 0.879 48 R HN 0.425 nan 8.270 nan 0.000 0.439 49 F N -0.851 119.107 119.950 0.014 0.000 2.749 49 F HA 0.364 4.887 4.527 -0.007 0.000 0.300 49 F C 1.772 177.557 175.800 -0.024 0.000 1.103 49 F CA 0.508 58.501 58.000 -0.013 0.000 1.342 49 F CB 0.608 39.595 39.000 -0.022 0.000 1.098 49 F HN 0.174 nan 8.300 nan 0.000 0.586 50 G N -0.448 108.436 108.800 0.141 0.000 2.865 50 G HA2 0.120 4.077 3.960 -0.006 0.000 0.204 50 G HA3 0.120 4.077 3.960 -0.006 0.000 0.204 50 G C 0.233 175.206 174.900 0.122 0.000 1.140 50 G CA 0.001 45.159 45.100 0.097 0.000 0.842 50 G HN -0.078 nan 8.290 nan 0.000 0.631 51 V N 2.660 122.635 119.914 0.102 0.000 2.644 51 V HA 0.359 4.475 4.120 -0.006 0.000 0.305 51 V C 1.133 177.317 176.094 0.150 0.000 1.053 51 V CA -0.233 62.146 62.300 0.131 0.000 1.186 51 V CB 0.382 32.256 31.823 0.084 0.000 0.895 51 V HN 0.533 nan 8.190 nan 0.000 0.490 52 A N 8.515 131.428 122.820 0.155 0.000 2.425 52 A HA 0.386 4.703 4.320 -0.006 0.000 0.242 52 A C -0.658 176.921 177.584 -0.009 0.000 1.077 52 A CA -0.885 51.192 52.037 0.067 0.000 0.781 52 A CB -0.102 18.782 19.000 -0.193 0.000 1.020 52 A HN 0.739 nan 8.150 nan 0.000 0.494 53 P HA -0.137 nan 4.420 nan 0.000 0.220 53 P C 0.304 177.549 177.300 -0.092 0.000 1.148 53 P CA 1.503 64.559 63.100 -0.073 0.000 0.803 53 P CB -0.070 31.557 31.700 -0.121 0.000 0.782 54 D N -2.202 118.099 120.400 -0.165 0.000 2.325 54 D HA -0.080 4.557 4.640 -0.006 0.000 0.225 54 D C 0.333 176.620 176.300 -0.021 0.000 1.096 54 D CA -0.008 53.916 54.000 -0.127 0.000 0.844 54 D CB -1.446 39.252 40.800 -0.172 0.000 0.925 54 D HN 0.329 nan 8.370 nan 0.000 0.513 55 H N 0.551 119.603 119.070 -0.030 0.000 2.534 55 H HA 0.181 4.734 4.556 -0.006 0.000 0.250 55 H C -1.524 173.784 175.328 -0.033 0.000 1.256 55 H CA -1.595 54.438 56.048 -0.024 0.000 1.000 55 H CB 1.112 30.872 29.762 -0.005 0.000 1.801 55 H HN 0.064 nan 8.280 nan 0.000 0.569 56 P HA -0.235 nan 4.420 nan 0.000 0.219 56 P C 1.433 178.721 177.300 -0.019 0.000 1.146 56 P CA 1.125 64.228 63.100 0.005 0.000 0.808 56 P CB 0.482 32.173 31.700 -0.015 0.000 0.779 57 E N 0.659 120.852 120.200 -0.012 0.000 2.118 57 E HA -0.111 4.235 4.350 -0.006 0.000 0.195 57 E C 1.960 178.523 176.600 -0.061 0.000 0.992 57 E CA 1.158 57.532 56.400 -0.043 0.000 0.804 57 E CB -1.743 27.930 29.700 -0.044 0.000 0.741 57 E HN 0.139 nan 8.360 nan 0.000 0.458 58 V N 1.466 121.352 119.914 -0.046 0.000 2.759 58 V HA -0.165 3.952 4.120 -0.006 0.000 0.256 58 V C 2.052 178.099 176.094 -0.079 0.000 1.080 58 V CA 1.923 64.191 62.300 -0.054 0.000 1.101 58 V CB -0.542 31.268 31.823 -0.022 0.000 0.698 58 V HN 0.242 nan 8.190 nan 0.000 0.477 59 K N 0.159 120.506 120.400 -0.088 0.000 2.444 59 K HA 0.066 4.382 4.320 -0.006 0.000 0.193 59 K C 1.463 177.923 176.600 -0.233 0.000 1.024 59 K CA 0.075 56.272 56.287 -0.149 0.000 1.077 59 K CB -0.140 32.288 32.500 -0.121 0.000 0.833 59 K HN 0.339 nan 8.250 nan 0.000 0.517 60 N N 1.212 119.793 118.700 -0.198 0.000 2.519 60 N HA -0.117 4.620 4.740 -0.006 0.000 0.186 60 N C 1.727 177.031 175.510 -0.345 0.000 1.062 60 N CA 1.068 53.982 53.050 -0.228 0.000 0.910 60 N CB -0.119 38.276 38.487 -0.154 0.000 0.958 60 N HN 0.183 nan 8.380 nan 0.000 0.445 61 V N -1.406 118.243 119.914 -0.440 0.000 2.867 61 V HA -0.110 4.007 4.120 -0.006 0.000 0.260 61 V C 1.976 177.340 176.094 -1.215 0.000 1.099 61 V CA 0.995 62.849 62.300 -0.742 0.000 1.122 61 V CB -0.801 30.558 31.823 -0.774 0.000 0.708 61 V HN 0.140 nan 8.190 nan 0.000 0.490 62 I N 1.287 121.282 120.570 -0.958 0.000 2.335 62 I HA -0.203 3.963 4.170 -0.006 0.000 0.251 62 I C 2.554 178.278 176.117 -0.655 0.000 1.129 62 I CA 1.724 62.408 61.300 -1.026 0.000 1.402 62 I CB -0.596 36.859 38.000 -0.908 0.000 1.069 62 I HN 0.388 nan 8.210 nan 0.000 0.424 63 N N -0.063 118.371 118.700 -0.443 0.000 2.166 63 N HA -0.177 4.560 4.740 -0.006 0.000 0.186 63 N C 1.927 177.300 175.510 -0.228 0.000 1.019 63 N CA 1.795 54.695 53.050 -0.251 0.000 0.856 63 N CB -0.533 37.845 38.487 -0.181 0.000 0.993 63 N HN 0.283 nan 8.380 nan 0.000 0.426 64 T N 0.352 114.722 114.554 -0.307 0.000 2.904 64 T HA 0.001 4.348 4.350 -0.006 0.000 0.267 64 T C 1.477 176.115 174.700 -0.102 0.000 1.059 64 T CA 0.517 62.515 62.100 -0.169 0.000 1.137 64 T CB -0.124 68.682 68.868 -0.103 0.000 0.879 64 T HN -0.008 nan 8.240 nan 0.000 0.467 65 F N 1.869 121.557 119.950 -0.436 0.000 2.134 65 F HA -0.002 4.523 4.527 -0.004 0.000 0.299 65 F C 2.826 178.315 175.800 -0.520 0.000 1.097 65 F CA 0.909 58.473 58.000 -0.726 0.000 1.264 65 F CB -1.650 36.572 39.000 -1.297 0.000 1.001 65 F HN 0.163 nan 8.300 nan 0.000 0.479 66 T N -0.320 114.168 114.554 -0.109 0.000 2.788 66 T HA -0.166 4.180 4.350 -0.006 0.000 0.268 66 T C 1.991 176.663 174.700 -0.047 0.000 1.044 66 T CA 1.144 63.279 62.100 0.058 0.000 1.139 66 T CB -0.155 68.845 68.868 0.221 0.000 0.867 66 T HN 0.172 nan 8.240 nan 0.000 0.454 67 Q N 0.657 120.435 119.800 -0.038 0.000 2.124 67 Q HA -0.051 4.286 4.340 -0.006 0.000 0.202 67 Q C 2.574 178.553 176.000 -0.035 0.000 0.977 67 Q CA 1.315 57.103 55.803 -0.026 0.000 0.850 67 Q CB -0.912 27.817 28.738 -0.016 0.000 0.901 67 Q HN 0.477 nan 8.270 nan 0.000 0.429 68 T N 1.284 115.831 114.554 -0.011 0.000 2.737 68 T HA -0.074 4.273 4.350 -0.006 0.000 0.265 68 T C 1.822 176.499 174.700 -0.038 0.000 1.038 68 T CA 1.400 63.518 62.100 0.030 0.000 1.144 68 T CB -0.199 68.763 68.868 0.158 0.000 0.866 68 T HN 0.408 nan 8.240 nan 0.000 0.434 69 A N 1.342 124.073 122.820 -0.148 0.000 2.067 69 A HA -0.026 4.291 4.320 -0.006 0.000 0.219 69 A C 2.242 179.573 177.584 -0.423 0.000 1.158 69 A CA 1.041 52.815 52.037 -0.438 0.000 0.661 69 A CB -0.368 17.848 19.000 -1.308 0.000 0.801 69 A HN 0.380 nan 8.150 nan 0.000 0.452 70 R N 0.530 120.871 120.500 -0.265 0.000 2.299 70 R HA 0.043 4.379 4.340 -0.006 0.000 0.197 70 R C 0.882 177.165 176.300 -0.028 0.000 0.971 70 R CA 0.521 56.574 56.100 -0.079 0.000 1.030 70 R CB -0.062 30.241 30.300 0.006 0.000 0.932 70 R HN 0.623 nan 8.270 nan 0.000 0.477 71 S N 0.103 115.776 115.700 -0.045 0.000 2.593 71 S HA 0.028 4.494 4.470 -0.006 0.000 0.269 71 S C 0.515 175.114 174.600 -0.002 0.000 1.334 71 S CA -0.730 57.459 58.200 -0.018 0.000 1.015 71 S CB 1.218 64.403 63.200 -0.025 0.000 0.912 71 S HN -0.029 nan 8.310 nan 0.000 0.541 72 D N 0.877 121.288 120.400 0.019 0.000 2.218 72 D HA -0.033 4.603 4.640 -0.006 0.000 0.204 72 D C 1.449 177.792 176.300 0.072 0.000 0.976 72 D CA 1.212 55.245 54.000 0.054 0.000 0.853 72 D CB -0.141 40.695 40.800 0.060 0.000 0.939 72 D HN 0.598 nan 8.370 nan 0.000 0.481 73 R N -0.803 119.687 120.500 -0.017 0.000 2.466 73 R HA 0.248 4.584 4.340 -0.006 0.000 0.279 73 R C -0.295 175.634 176.300 -0.618 0.000 0.976 73 R CA -0.204 55.797 56.100 -0.165 0.000 1.081 73 R CB 0.371 30.620 30.300 -0.085 0.000 1.215 73 R HN 0.044 nan 8.270 nan 0.000 0.546 74 C N 0.285 119.395 119.300 -0.317 0.000 2.634 74 C HA 0.858 5.314 4.460 -0.006 0.000 0.313 74 C C -0.815 174.141 174.990 -0.056 0.000 1.198 74 C CA -0.343 58.514 59.018 -0.268 0.000 1.605 74 C CB 1.274 28.932 27.740 -0.136 0.000 2.196 74 C HN 0.454 nan 8.230 nan 0.000 0.486 75 A N 3.694 126.529 122.820 0.025 0.000 2.515 75 A HA 0.837 5.154 4.320 -0.006 0.000 0.298 75 A C -1.492 176.027 177.584 -0.107 0.000 1.059 75 A CA -0.368 51.672 52.037 0.005 0.000 0.698 75 A CB 1.160 20.203 19.000 0.072 0.000 1.289 75 A HN 1.102 nan 8.150 nan 0.000 0.404 76 F N 1.082 120.807 119.950 -0.375 0.000 2.508 76 F HA 0.749 5.270 4.527 -0.009 0.000 0.325 76 F C -1.563 173.865 175.800 -0.620 0.000 1.090 76 F CA -0.877 56.924 58.000 -0.331 0.000 0.945 76 F CB 1.597 40.598 39.000 0.002 0.000 1.156 76 F HN 0.460 nan 8.300 nan 0.000 0.463 77 Y N 4.747 124.489 120.300 -0.931 0.000 2.705 77 Y HA 0.444 4.988 4.550 -0.009 0.000 0.355 77 Y C 0.564 175.940 175.900 -0.874 0.000 1.039 77 Y CA -0.957 56.723 58.100 -0.699 0.000 1.233 77 Y CB 1.074 39.183 38.460 -0.585 0.000 1.103 77 Y HN 0.792 nan 8.280 nan 0.000 0.624 78 G N 0.579 108.777 108.800 -1.003 0.000 2.616 78 G HA2 0.183 4.140 3.960 -0.006 0.000 0.268 78 G HA3 0.183 4.140 3.960 -0.006 0.000 0.268 78 G C 0.327 175.146 174.900 -0.135 0.000 1.213 78 G CA -0.338 44.459 45.100 -0.504 0.000 0.926 78 G HN 0.702 nan 8.290 nan 0.000 0.523 79 N N -2.352 116.315 118.700 -0.055 0.000 2.725 79 N HA -0.193 4.544 4.740 -0.006 0.000 0.249 79 N C -0.637 174.888 175.510 0.025 0.000 1.103 79 N CA 0.945 53.988 53.050 -0.011 0.000 0.707 79 N CB -1.003 37.474 38.487 -0.016 0.000 1.043 79 N HN 0.410 nan 8.380 nan 0.000 0.553 80 V N 0.887 120.815 119.914 0.024 0.000 2.419 80 V HA 0.231 4.348 4.120 -0.006 0.000 0.287 80 V C 0.206 176.309 176.094 0.014 0.000 1.017 80 V CA -0.803 61.530 62.300 0.055 0.000 0.844 80 V CB 1.602 33.523 31.823 0.162 0.000 1.011 80 V HN 0.272 nan 8.190 nan 0.000 0.429 81 E N 4.386 124.576 120.200 -0.017 0.000 1.996 81 E HA 0.358 4.705 4.350 -0.006 0.000 0.280 81 E C -0.500 176.047 176.600 -0.089 0.000 1.092 81 E CA -0.401 55.969 56.400 -0.050 0.000 0.862 81 E CB 1.179 30.850 29.700 -0.050 0.000 1.066 81 E HN 0.524 nan 8.360 nan 0.000 0.396 82 V N 4.371 124.214 119.914 -0.119 0.000 2.673 82 V HA 0.218 4.334 4.120 -0.006 0.000 0.303 82 V C 1.480 177.468 176.094 -0.176 0.000 1.046 82 V CA 1.435 63.633 62.300 -0.170 0.000 1.126 82 V CB 0.852 32.559 31.823 -0.193 0.000 0.934 82 V HN 1.077 nan 8.190 nan 0.000 0.487 83 G N 3.990 112.698 108.800 -0.154 0.000 2.234 83 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.235 83 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.235 83 G C 1.005 175.842 174.900 -0.104 0.000 0.997 83 G CA 0.632 45.649 45.100 -0.138 0.000 0.623 83 G HN 0.663 nan 8.290 nan 0.000 0.514 84 R N -0.438 120.006 120.500 -0.095 0.000 2.411 84 R HA 0.161 4.497 4.340 -0.006 0.000 0.176 84 R C 1.446 177.710 176.300 -0.060 0.000 1.072 84 R CA 0.685 56.744 56.100 -0.069 0.000 1.132 84 R CB -0.017 30.247 30.300 -0.061 0.000 1.203 84 R HN 0.162 nan 8.270 nan 0.000 0.537 85 D N 0.279 120.644 120.400 -0.059 0.000 2.234 85 D HA 0.009 4.645 4.640 -0.006 0.000 0.205 85 D C 0.173 176.431 176.300 -0.070 0.000 0.962 85 D CA 0.739 54.710 54.000 -0.048 0.000 0.855 85 D CB 0.709 41.494 40.800 -0.026 0.000 0.951 85 D HN -0.006 nan 8.370 nan 0.000 0.500 86 V N 0.670 120.524 119.914 -0.100 0.000 2.808 86 V HA 0.354 4.470 4.120 -0.006 0.000 0.308 86 V C -0.603 175.417 176.094 -0.123 0.000 1.099 86 V CA -0.557 61.667 62.300 -0.126 0.000 0.920 86 V CB 2.070 33.780 31.823 -0.188 0.000 1.014 86 V HN 0.164 nan 8.190 nan 0.000 0.425 87 T N 2.870 117.371 114.554 -0.089 0.000 2.902 87 T HA 0.432 4.779 4.350 -0.006 0.000 0.280 87 T C 1.094 175.749 174.700 -0.075 0.000 0.992 87 T CA 0.084 62.138 62.100 -0.076 0.000 1.015 87 T CB 1.571 70.412 68.868 -0.045 0.000 1.044 87 T HN 0.524 nan 8.240 nan 0.000 0.520 88 V N 1.265 121.139 119.914 -0.066 0.000 2.407 88 V HA -0.126 3.991 4.120 -0.006 0.000 0.248 88 V C 2.960 179.049 176.094 -0.007 0.000 1.055 88 V CA 2.056 64.328 62.300 -0.046 0.000 1.049 88 V CB -1.015 30.788 31.823 -0.033 0.000 0.662 88 V HN 0.943 nan 8.190 nan 0.000 0.455 89 Q N 0.405 120.205 119.800 -0.000 0.000 2.119 89 Q HA -0.191 4.146 4.340 -0.006 0.000 0.201 89 Q C 2.064 178.090 176.000 0.043 0.000 0.972 89 Q CA 1.790 57.605 55.803 0.019 0.000 0.847 89 Q CB -0.235 28.511 28.738 0.013 0.000 0.903 89 Q HN 0.709 nan 8.270 nan 0.000 0.433 90 E N -0.443 119.787 120.200 0.052 0.000 2.110 90 E HA -0.151 4.195 4.350 -0.006 0.000 0.193 90 E C 1.916 178.612 176.600 0.160 0.000 0.988 90 E CA 1.206 57.683 56.400 0.128 0.000 0.804 90 E CB -0.111 29.642 29.700 0.088 0.000 0.745 90 E HN 0.356 nan 8.360 nan 0.000 0.458 91 L N 0.667 121.945 121.223 0.090 0.000 2.056 91 L HA -0.225 4.112 4.340 -0.006 0.000 0.207 91 L C 2.508 179.505 176.870 0.212 0.000 1.078 91 L CA 1.256 56.192 54.840 0.160 0.000 0.749 91 L CB -0.408 41.639 42.059 -0.021 0.000 0.901 91 L HN 0.145 nan 8.230 nan 0.000 0.433 92 Q N -0.220 119.646 119.800 0.110 0.000 2.170 92 Q HA -0.203 4.134 4.340 -0.006 0.000 0.203 92 Q C 1.556 177.589 176.000 0.056 0.000 0.976 92 Q CA 1.375 57.234 55.803 0.094 0.000 0.858 92 Q CB -0.040 28.731 28.738 0.056 0.000 0.907 92 Q HN 0.464 nan 8.270 nan 0.000 0.433 93 D N -0.374 120.041 120.400 0.025 0.000 2.277 93 D HA -0.018 4.618 4.640 -0.006 0.000 0.208 93 D C 1.239 177.422 176.300 -0.194 0.000 0.962 93 D CA 0.868 54.818 54.000 -0.085 0.000 0.865 93 D CB 0.176 40.908 40.800 -0.113 0.000 0.939 93 D HN 0.248 nan 8.370 nan 0.000 0.510 94 A N -0.928 121.833 122.820 -0.098 0.000 2.115 94 A HA 0.124 4.440 4.320 -0.006 0.000 0.211 94 A C 0.201 177.539 177.584 -0.411 0.000 1.169 94 A CA 0.246 52.129 52.037 -0.258 0.000 0.787 94 A CB 0.147 19.102 19.000 -0.074 0.000 0.858 94 A HN 0.087 nan 8.150 nan 0.000 0.474 95 Y N -2.210 118.048 120.300 -0.070 0.000 2.562 95 Y HA 0.468 5.016 4.550 -0.003 0.000 0.343 95 Y C 1.189 177.036 175.900 -0.089 0.000 1.025 95 Y CA -0.644 57.424 58.100 -0.053 0.000 1.082 95 Y CB 1.168 39.662 38.460 0.057 0.000 1.264 95 Y HN 0.237 nan 8.280 nan 0.000 0.478 96 H N 0.636 119.828 119.070 0.204 0.000 2.395 96 H HA 0.300 4.851 4.556 -0.008 0.000 0.299 96 H C 0.056 175.489 175.328 0.174 0.000 1.070 96 H CA 1.136 57.269 56.048 0.141 0.000 1.356 96 H CB 0.319 30.142 29.762 0.101 0.000 1.401 96 H HN 0.548 nan 8.280 nan 0.000 0.524 97 A N 0.100 123.108 122.820 0.313 0.000 2.539 97 A HA 0.604 4.920 4.320 -0.006 0.000 0.296 97 A C -1.466 176.231 177.584 0.189 0.000 1.073 97 A CA -0.595 51.600 52.037 0.265 0.000 0.700 97 A CB 1.621 20.725 19.000 0.174 0.000 1.296 97 A HN -0.006 nan 8.150 nan 0.000 0.405 98 V N 1.250 121.284 119.914 0.199 0.000 2.577 98 V HA 0.539 4.656 4.120 -0.006 0.000 0.303 98 V C -0.757 175.434 176.094 0.162 0.000 1.042 98 V CA -0.538 61.820 62.300 0.097 0.000 0.872 98 V CB 1.752 33.618 31.823 0.073 0.000 0.998 98 V HN 0.730 nan 8.190 nan 0.000 0.423 99 V N 5.936 125.906 119.914 0.094 0.000 2.409 99 V HA 0.445 4.562 4.120 -0.006 0.000 0.291 99 V C -0.114 176.051 176.094 0.120 0.000 1.020 99 V CA -0.567 61.812 62.300 0.132 0.000 0.848 99 V CB 1.678 33.545 31.823 0.073 0.000 0.990 99 V HN 0.654 nan 8.190 nan 0.000 0.430 100 L N 4.125 125.441 121.223 0.155 0.000 2.315 100 L HA 0.377 4.714 4.340 -0.006 0.000 0.283 100 L C 0.564 177.511 176.870 0.128 0.000 1.089 100 L CA 0.303 55.269 54.840 0.209 0.000 0.833 100 L CB 0.957 43.173 42.059 0.262 0.000 1.170 100 L HN 0.690 nan 8.230 nan 0.000 0.442 101 S N 1.433 117.215 115.700 0.138 0.000 2.794 101 S HA 0.100 4.566 4.470 -0.006 0.000 0.244 101 S C 0.257 174.893 174.600 0.060 0.000 1.045 101 S CA -0.563 57.664 58.200 0.045 0.000 1.114 101 S CB 0.051 63.273 63.200 0.036 0.000 1.085 101 S HN 0.641 nan 8.310 nan 0.000 0.488 102 Y N 0.664 121.000 120.300 0.059 0.000 2.495 102 Y HA 0.556 5.103 4.550 -0.004 0.000 0.293 102 Y C 0.890 176.836 175.900 0.077 0.000 1.186 102 Y CA -0.252 57.879 58.100 0.052 0.000 1.266 102 Y CB -0.833 37.650 38.460 0.039 0.000 1.101 102 Y HN 0.340 nan 8.280 nan 0.000 0.517 103 G N 1.080 109.853 108.800 -0.046 0.000 2.697 103 G HA2 0.001 3.957 3.960 -0.006 0.000 0.240 103 G HA3 0.001 3.957 3.960 -0.006 0.000 0.240 103 G C -0.387 174.604 174.900 0.151 0.000 1.346 103 G CA -0.298 44.847 45.100 0.075 0.000 0.887 103 G HN 1.262 nan 8.290 nan 0.000 0.569 104 A N -0.916 122.096 122.820 0.321 0.000 2.536 104 A HA 0.732 5.048 4.320 -0.006 0.000 0.329 104 A C 0.657 178.403 177.584 0.270 0.000 1.321 104 A CA 0.871 53.100 52.037 0.320 0.000 0.804 104 A CB 0.921 20.162 19.000 0.402 0.000 1.126 104 A HN 0.778 nan 8.150 nan 0.000 0.480 105 E N 1.309 121.644 120.200 0.225 0.000 2.285 105 E HA -0.066 4.280 4.350 -0.006 0.000 0.194 105 E C -0.315 176.401 176.600 0.193 0.000 0.997 105 E CA 0.397 56.902 56.400 0.176 0.000 0.845 105 E CB 0.228 30.015 29.700 0.144 0.000 0.782 105 E HN 0.699 nan 8.360 nan 0.000 0.491 106 D N 0.953 121.478 120.400 0.207 0.000 2.280 106 D HA 0.009 4.645 4.640 -0.006 0.000 0.243 106 D C -0.346 176.104 176.300 0.251 0.000 1.129 106 D CA -0.140 53.959 54.000 0.164 0.000 0.848 106 D CB 0.582 41.441 40.800 0.098 0.000 1.107 106 D HN 0.344 nan 8.370 nan 0.000 0.471 107 H N 1.507 120.728 119.070 0.251 0.000 2.732 107 H HA 0.123 4.676 4.556 -0.006 0.000 0.351 107 H C -0.180 175.206 175.328 0.098 0.000 1.090 107 H CA -0.350 55.848 56.048 0.250 0.000 1.431 107 H CB 0.958 30.856 29.762 0.227 0.000 1.447 107 H HN 0.227 nan 8.280 nan 0.000 0.582 108 Q N 1.802 121.647 119.800 0.075 0.000 2.297 108 Q HA 0.292 4.628 4.340 -0.006 0.000 0.267 108 Q C -0.025 176.026 176.000 0.086 0.000 1.006 108 Q CA -0.192 55.615 55.803 0.007 0.000 0.896 108 Q CB 1.264 29.970 28.738 -0.054 0.000 1.186 108 Q HN 0.740 nan 8.270 nan 0.000 0.392 109 A N 2.675 125.518 122.820 0.039 0.000 2.304 109 A HA 0.199 4.516 4.320 -0.006 0.000 0.271 109 A C 0.876 178.495 177.584 0.057 0.000 1.091 109 A CA -0.482 51.616 52.037 0.101 0.000 0.812 109 A CB 0.427 19.460 19.000 0.056 0.000 1.056 109 A HN 0.686 nan 8.150 nan 0.000 0.489 110 L N 0.544 121.803 121.223 0.059 0.000 2.093 110 L HA -0.017 4.319 4.340 -0.006 0.000 0.208 110 L C 0.330 177.210 176.870 0.017 0.000 1.085 110 L CA 1.738 56.595 54.840 0.028 0.000 0.755 110 L CB -1.292 40.781 42.059 0.022 0.000 0.904 110 L HN 0.832 nan 8.230 nan 0.000 0.435 111 D N 0.167 120.579 120.400 0.020 0.000 2.716 111 D HA -0.195 4.441 4.640 -0.006 0.000 0.239 111 D C 0.016 176.319 176.300 0.005 0.000 1.125 111 D CA 1.011 55.017 54.000 0.010 0.000 0.681 111 D CB -1.309 39.494 40.800 0.006 0.000 1.070 111 D HN 0.497 nan 8.370 nan 0.000 0.432 112 I N -4.177 116.395 120.570 0.004 0.000 2.785 112 I HA 0.710 4.876 4.170 -0.006 0.000 0.302 112 I C -2.585 173.528 176.117 -0.005 0.000 1.069 112 I CA -2.478 58.822 61.300 -0.002 0.000 1.045 112 I CB 2.517 40.515 38.000 -0.003 0.000 1.236 112 I HN -0.367 nan 8.210 nan 0.000 0.429 113 P HA 0.237 nan 4.420 nan 0.000 0.268 113 P C 0.708 177.999 177.300 -0.015 0.000 1.205 113 P CA 0.810 63.904 63.100 -0.010 0.000 0.771 113 P CB 0.916 32.610 31.700 -0.010 0.000 0.858 114 G N 1.875 110.663 108.800 -0.020 0.000 2.217 114 G HA2 -0.310 3.647 3.960 -0.006 0.000 0.246 114 G HA3 -0.310 3.647 3.960 -0.006 0.000 0.246 114 G C 1.049 175.925 174.900 -0.039 0.000 0.990 114 G CA 0.360 45.443 45.100 -0.028 0.000 0.627 114 G HN 0.561 nan 8.290 nan 0.000 0.522 115 E N 0.797 120.978 120.200 -0.032 0.000 2.267 115 E HA -0.158 4.188 4.350 -0.006 0.000 0.197 115 E C 2.279 178.843 176.600 -0.061 0.000 0.998 115 E CA 1.417 57.794 56.400 -0.038 0.000 0.830 115 E CB -0.017 29.677 29.700 -0.011 0.000 0.751 115 E HN 0.724 nan 8.360 nan 0.000 0.491 116 E N 0.500 120.668 120.200 -0.053 0.000 2.481 116 E HA -0.068 4.279 4.350 -0.006 0.000 0.195 116 E C 0.446 176.992 176.600 -0.090 0.000 1.047 116 E CA 0.007 56.369 56.400 -0.063 0.000 0.867 116 E CB -0.201 29.476 29.700 -0.038 0.000 0.858 116 E HN 0.269 nan 8.360 nan 0.000 0.513 117 L N 2.567 123.733 121.223 -0.094 0.000 2.456 117 L HA 0.164 4.500 4.340 -0.006 0.000 0.272 117 L C -2.057 174.716 176.870 -0.162 0.000 1.189 117 L CA -1.788 52.993 54.840 -0.099 0.000 0.846 117 L CB 0.070 42.083 42.059 -0.078 0.000 1.111 117 L HN -0.150 nan 8.230 nan 0.000 0.475 118 P HA 0.068 nan 4.420 nan 0.000 0.263 118 P C 0.606 177.794 177.300 -0.186 0.000 1.195 118 P CA 0.693 63.690 63.100 -0.172 0.000 0.762 118 P CB 0.755 32.410 31.700 -0.076 0.000 0.799 119 G N 1.356 109.950 108.800 -0.343 0.000 2.255 119 G HA2 -0.152 3.805 3.960 -0.006 0.000 0.196 119 G HA3 -0.152 3.805 3.960 -0.006 0.000 0.196 119 G C -0.181 174.534 174.900 -0.308 0.000 0.998 119 G CA -0.360 44.638 45.100 -0.170 0.000 0.656 119 G HN 0.495 nan 8.290 nan 0.000 0.490 120 V N 1.470 121.046 119.914 -0.563 0.000 2.394 120 V HA 0.863 4.979 4.120 -0.006 0.000 0.282 120 V C -0.276 175.396 176.094 -0.703 0.000 1.031 120 V CA -0.345 61.709 62.300 -0.410 0.000 0.881 120 V CB 1.003 32.682 31.823 -0.240 0.000 0.982 120 V HN 0.246 nan 8.190 nan 0.000 0.451 121 F N 1.022 120.945 119.950 -0.045 0.000 2.645 121 F HA 0.543 5.066 4.527 -0.006 0.000 0.310 121 F C 0.389 176.137 175.800 -0.087 0.000 1.102 121 F CA -0.778 57.189 58.000 -0.055 0.000 0.952 121 F CB 1.977 40.967 39.000 -0.016 0.000 1.326 121 F HN 0.476 nan 8.300 nan 0.000 0.456 122 S N 0.617 116.333 115.700 0.025 0.000 2.592 122 S HA 0.541 5.007 4.470 -0.006 0.000 0.271 122 S C 0.865 175.511 174.600 0.077 0.000 1.326 122 S CA -0.163 57.986 58.200 -0.085 0.000 1.024 122 S CB 1.468 64.403 63.200 -0.442 0.000 0.921 122 S HN 0.922 nan 8.310 nan 0.000 0.527 123 A N 2.160 125.038 122.820 0.097 0.000 1.933 123 A HA -0.084 4.233 4.320 -0.006 0.000 0.218 123 A C 2.302 180.006 177.584 0.200 0.000 1.175 123 A CA 1.243 53.374 52.037 0.156 0.000 0.628 123 A CB -0.699 18.392 19.000 0.153 0.000 0.814 123 A HN 0.888 nan 8.150 nan 0.000 0.444 124 R N -0.579 120.048 120.500 0.213 0.000 2.115 124 R HA -0.081 4.256 4.340 -0.006 0.000 0.230 124 R C 2.313 178.672 176.300 0.099 0.000 1.111 124 R CA 1.189 57.403 56.100 0.189 0.000 0.976 124 R CB -0.326 30.134 30.300 0.267 0.000 0.870 124 R HN 0.499 nan 8.270 nan 0.000 0.445 125 A N 0.110 122.984 122.820 0.089 0.000 1.930 125 A HA -0.181 4.136 4.320 -0.006 0.000 0.217 125 A C 1.896 179.507 177.584 0.046 0.000 1.175 125 A CA 0.973 53.047 52.037 0.062 0.000 0.627 125 A CB -0.622 18.423 19.000 0.076 0.000 0.815 125 A HN 0.439 nan 8.150 nan 0.000 0.443 126 F N 0.433 120.332 119.950 -0.084 0.000 2.186 126 F HA -0.115 4.409 4.527 -0.006 0.000 0.299 126 F C 2.189 177.895 175.800 -0.157 0.000 1.090 126 F CA 1.716 59.661 58.000 -0.092 0.000 1.307 126 F CB -0.082 38.875 39.000 -0.072 0.000 1.019 126 F HN 0.029 nan 8.300 nan 0.000 0.489 127 V N 0.205 120.011 119.914 -0.181 0.000 2.343 127 V HA -0.230 3.886 4.120 -0.006 0.000 0.247 127 V C 2.751 178.472 176.094 -0.621 0.000 1.051 127 V CA 1.956 63.782 62.300 -0.791 0.000 1.036 127 V CB -1.569 30.106 31.823 -0.246 0.000 0.654 127 V HN 0.524 nan 8.190 nan 0.000 0.451 128 G N -1.309 107.357 108.800 -0.224 0.000 2.450 128 G HA2 -0.331 3.625 3.960 -0.006 0.000 0.220 128 G HA3 -0.331 3.625 3.960 -0.006 0.000 0.220 128 G C 1.322 176.168 174.900 -0.091 0.000 1.130 128 G CA 0.830 45.862 45.100 -0.113 0.000 0.760 128 G HN 0.675 nan 8.290 nan 0.000 0.557 129 W N 1.829 122.938 121.300 -0.318 0.000 2.354 129 W HA -0.129 4.527 4.660 -0.006 0.000 0.315 129 W C 2.406 178.797 176.519 -0.214 0.000 1.206 129 W CA 1.852 59.029 57.345 -0.280 0.000 1.290 129 W CB -0.652 28.585 29.460 -0.371 0.000 1.152 129 W HN 0.347 nan 8.180 nan 0.000 0.489 130 Y N -0.237 119.787 120.300 -0.460 0.000 2.509 130 Y HA 0.136 4.683 4.550 -0.006 0.000 0.293 130 Y C 1.383 177.090 175.900 -0.322 0.000 1.133 130 Y CA 1.225 58.937 58.100 -0.647 0.000 1.283 130 Y CB -1.642 36.480 38.460 -0.564 0.000 1.001 130 Y HN -0.064 nan 8.280 nan 0.000 0.555 131 N N 0.463 119.139 118.700 -0.040 0.000 2.268 131 N HA 0.169 4.905 4.740 -0.006 0.000 0.204 131 N C 1.279 176.869 175.510 0.135 0.000 1.124 131 N CA 0.739 53.842 53.050 0.088 0.000 0.838 131 N CB 0.433 38.997 38.487 0.128 0.000 0.994 131 N HN 0.614 nan 8.380 nan 0.000 0.489 132 G N 0.830 109.653 108.800 0.039 0.000 2.143 132 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.248 132 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.248 132 G C -0.092 174.919 174.900 0.185 0.000 0.991 132 G CA -0.052 45.105 45.100 0.094 0.000 0.689 132 G HN 0.329 nan 8.290 nan 0.000 0.522 133 L N 0.706 121.958 121.223 0.049 0.000 2.462 133 L HA 0.490 4.827 4.340 -0.006 0.000 0.272 133 L C -0.273 176.485 176.870 -0.187 0.000 1.166 133 L CA -1.415 53.188 54.840 -0.395 0.000 0.880 133 L CB 0.926 42.681 42.059 -0.506 0.000 1.142 133 L HN -0.082 nan 8.230 nan 0.000 0.473 134 P HA -0.222 nan 4.420 nan 0.000 0.216 134 P C 0.997 178.264 177.300 -0.054 0.000 1.153 134 P CA 1.663 64.725 63.100 -0.065 0.000 0.858 134 P CB 0.035 31.704 31.700 -0.051 0.000 0.789 135 E N -0.212 119.935 120.200 -0.090 0.000 2.333 135 E HA -0.183 4.163 4.350 -0.006 0.000 0.198 135 E C 0.690 177.285 176.600 -0.009 0.000 1.007 135 E CA 1.250 57.624 56.400 -0.044 0.000 0.845 135 E CB -1.029 28.639 29.700 -0.055 0.000 0.766 135 E HN 0.376 nan 8.360 nan 0.000 0.507 136 N N 0.635 119.330 118.700 -0.009 0.000 2.214 136 N HA 0.067 4.803 4.740 -0.006 0.000 0.214 136 N C 1.375 176.956 175.510 0.119 0.000 1.132 136 N CA -0.153 52.926 53.050 0.047 0.000 0.856 136 N CB 0.312 38.825 38.487 0.044 0.000 1.020 136 N HN 0.227 nan 8.380 nan 0.000 0.509 137 R N 0.837 121.389 120.500 0.087 0.000 2.152 137 R HA -0.010 4.327 4.340 -0.006 0.000 0.232 137 R C 0.359 176.766 176.300 0.178 0.000 1.117 137 R CA 1.141 57.315 56.100 0.124 0.000 0.981 137 R CB -0.053 30.282 30.300 0.057 0.000 0.870 137 R HN 0.133 nan 8.270 nan 0.000 0.451 138 E N 0.980 121.251 120.200 0.117 0.000 2.437 138 E HA 0.031 4.377 4.350 -0.006 0.000 0.195 138 E C 1.213 177.841 176.600 0.048 0.000 1.029 138 E CA -0.211 56.244 56.400 0.092 0.000 0.948 138 E CB 0.467 30.204 29.700 0.062 0.000 1.082 138 E HN 0.214 nan 8.360 nan 0.000 0.456 139 L N 1.434 122.664 121.223 0.012 0.000 2.081 139 L HA -0.114 4.222 4.340 -0.006 0.000 0.212 139 L C 0.868 177.583 176.870 -0.258 0.000 1.080 139 L CA 1.681 56.427 54.840 -0.157 0.000 0.754 139 L CB -0.463 41.359 42.059 -0.395 0.000 0.893 139 L HN 0.242 nan 8.230 nan 0.000 0.433 140 A N -0.861 121.760 122.820 -0.331 0.000 2.415 140 A HA -0.163 4.153 4.320 -0.006 0.000 0.292 140 A C -1.695 175.715 177.584 -0.290 0.000 1.452 140 A CA 0.401 52.294 52.037 -0.240 0.000 0.750 140 A CB -2.431 16.545 19.000 -0.039 0.000 1.099 140 A HN 0.497 nan 8.150 nan 0.000 0.391 141 P HA 0.244 nan 4.420 nan 0.000 0.268 141 P C -0.446 176.775 177.300 -0.131 0.000 1.204 141 P CA 0.083 62.934 63.100 -0.416 0.000 0.768 141 P CB 0.663 31.913 31.700 -0.751 0.000 0.842 142 D N 3.181 123.608 120.400 0.045 0.000 2.374 142 D HA 0.097 4.734 4.640 -0.006 0.000 0.240 142 D C 0.511 176.843 176.300 0.053 0.000 1.229 142 D CA -0.157 53.871 54.000 0.047 0.000 0.895 142 D CB -0.041 40.799 40.800 0.066 0.000 1.046 142 D HN 0.266 nan 8.370 nan 0.000 0.498 143 L N 3.002 124.253 121.223 0.047 0.000 2.783 143 L HA 0.076 4.412 4.340 -0.006 0.000 0.236 143 L C 1.763 178.666 176.870 0.054 0.000 1.225 143 L CA -0.160 54.717 54.840 0.063 0.000 1.026 143 L CB -0.220 41.893 42.059 0.091 0.000 1.314 143 L HN 0.291 nan 8.230 nan 0.000 0.489 144 S N -1.523 114.205 115.700 0.046 0.000 2.562 144 S HA -0.020 4.446 4.470 -0.006 0.000 0.221 144 S C 1.009 175.630 174.600 0.036 0.000 0.975 144 S CA -0.522 57.702 58.200 0.039 0.000 0.918 144 S CB -0.743 62.478 63.200 0.035 0.000 0.772 144 S HN 0.551 nan 8.310 nan 0.000 0.531 145 C N 1.906 121.230 119.300 0.039 0.000 2.403 145 C HA 0.717 5.174 4.460 -0.006 0.000 0.361 145 C C 1.328 176.340 174.990 0.036 0.000 1.274 145 C CA -0.254 58.786 59.018 0.037 0.000 2.433 145 C CB 0.837 28.602 27.740 0.040 0.000 2.323 145 C HN 0.536 nan 8.230 nan 0.000 0.614 146 D N -0.823 119.599 120.400 0.037 0.000 2.367 146 D HA 0.148 4.784 4.640 -0.006 0.000 0.207 146 D C 0.321 176.643 176.300 0.036 0.000 1.034 146 D CA 0.269 54.289 54.000 0.033 0.000 0.861 146 D CB -0.097 40.723 40.800 0.033 0.000 0.943 146 D HN 0.627 nan 8.370 nan 0.000 0.515 147 T N -0.077 114.508 114.554 0.052 0.000 2.912 147 T HA 0.743 5.090 4.350 -0.006 0.000 0.299 147 T C -1.080 173.662 174.700 0.070 0.000 1.052 147 T CA -0.688 61.453 62.100 0.068 0.000 0.996 147 T CB 1.969 70.918 68.868 0.136 0.000 1.070 147 T HN 0.215 nan 8.240 nan 0.000 0.465 148 A N 2.074 124.928 122.820 0.056 0.000 2.355 148 A HA 0.887 5.204 4.320 -0.006 0.000 0.324 148 A C -0.959 176.685 177.584 0.101 0.000 1.117 148 A CA -0.649 51.416 52.037 0.045 0.000 0.785 148 A CB 1.316 20.304 19.000 -0.020 0.000 1.254 148 A HN 0.654 nan 8.150 nan 0.000 0.453 149 V N 2.931 122.900 119.914 0.092 0.000 2.487 149 V HA 0.432 4.549 4.120 -0.006 0.000 0.298 149 V C -0.594 175.539 176.094 0.066 0.000 1.028 149 V CA -0.186 62.191 62.300 0.128 0.000 0.860 149 V CB 1.473 33.364 31.823 0.113 0.000 0.991 149 V HN 0.746 nan 8.190 nan 0.000 0.427 150 I N 5.608 126.223 120.570 0.075 0.000 2.404 150 I HA 0.469 4.636 4.170 -0.006 0.000 0.293 150 I C -0.694 175.454 176.117 0.052 0.000 0.992 150 I CA -0.588 60.739 61.300 0.044 0.000 1.149 150 I CB 1.841 39.865 38.000 0.041 0.000 1.315 150 I HN 0.345 nan 8.210 nan 0.000 0.446 151 L N 5.723 126.967 121.223 0.035 0.000 2.275 151 L HA 0.804 5.140 4.340 -0.006 0.000 0.288 151 L C 0.354 177.241 176.870 0.029 0.000 1.046 151 L CA -0.367 54.488 54.840 0.026 0.000 0.805 151 L CB 1.235 43.303 42.059 0.014 0.000 1.193 151 L HN 0.877 nan 8.230 nan 0.000 0.426 152 G N 2.711 111.529 108.800 0.030 0.000 3.055 152 G HA2 -0.094 3.862 3.960 -0.006 0.000 0.685 152 G HA3 -0.094 3.862 3.960 -0.006 0.000 0.685 152 G C -0.820 174.129 174.900 0.081 0.000 1.212 152 G CA -0.853 44.269 45.100 0.037 0.000 0.822 152 G HN 0.562 nan 8.290 nan 0.000 0.610 153 Q N 0.846 120.701 119.800 0.091 0.000 2.715 153 Q HA 0.493 4.830 4.340 -0.006 0.000 0.399 153 Q C 0.954 177.086 176.000 0.219 0.000 1.017 153 Q CA 0.117 56.037 55.803 0.195 0.000 1.077 153 Q CB 1.198 30.032 28.738 0.160 0.000 1.350 153 Q HN 0.918 nan 8.270 nan 0.000 0.421 154 G N -0.118 108.816 108.800 0.224 0.000 2.820 154 G HA2 0.128 4.085 3.960 -0.006 0.000 0.291 154 G HA3 0.128 4.085 3.960 -0.006 0.000 0.291 154 G C 0.471 175.552 174.900 0.302 0.000 1.323 154 G CA -0.493 44.743 45.100 0.227 0.000 1.055 154 G HN 0.180 nan 8.290 nan 0.000 0.520 155 N N -0.861 118.003 118.700 0.273 0.000 2.223 155 N HA -0.130 4.606 4.740 -0.006 0.000 0.185 155 N C 2.389 178.025 175.510 0.211 0.000 1.016 155 N CA 0.665 53.861 53.050 0.243 0.000 0.863 155 N CB -0.128 38.494 38.487 0.224 0.000 0.983 155 N HN 0.190 nan 8.380 nan 0.000 0.429 156 V N 1.512 121.564 119.914 0.229 0.000 2.343 156 V HA -0.202 3.915 4.120 -0.006 0.000 0.247 156 V C 2.427 178.633 176.094 0.186 0.000 1.051 156 V CA 1.752 64.192 62.300 0.232 0.000 1.036 156 V CB -0.923 31.071 31.823 0.285 0.000 0.654 156 V HN 0.280 nan 8.190 nan 0.000 0.451 157 A N -0.224 122.694 122.820 0.164 0.000 1.902 157 A HA -0.157 4.160 4.320 -0.006 0.000 0.217 157 A C 2.207 179.831 177.584 0.065 0.000 1.181 157 A CA 1.753 53.860 52.037 0.117 0.000 0.623 157 A CB -0.513 18.566 19.000 0.131 0.000 0.818 157 A HN 0.511 nan 8.150 nan 0.000 0.443 158 L N -0.710 120.539 121.223 0.044 0.000 2.093 158 L HA -0.175 4.161 4.340 -0.006 0.000 0.208 158 L C 2.078 178.917 176.870 -0.052 0.000 1.085 158 L CA 1.324 56.113 54.840 -0.085 0.000 0.755 158 L CB -0.705 41.264 42.059 -0.151 0.000 0.904 158 L HN 0.292 nan 8.230 nan 0.000 0.435 159 D N -0.116 120.314 120.400 0.050 0.000 2.097 159 D HA -0.153 4.484 4.640 -0.006 0.000 0.195 159 D C 2.323 178.688 176.300 0.109 0.000 0.989 159 D CA 1.110 55.150 54.000 0.066 0.000 0.827 159 D CB -0.193 40.710 40.800 0.172 0.000 0.966 159 D HN 0.038 nan 8.370 nan 0.000 0.456 160 V N 1.141 121.162 119.914 0.180 0.000 2.343 160 V HA -0.221 3.896 4.120 -0.006 0.000 0.247 160 V C 2.446 178.581 176.094 0.069 0.000 1.051 160 V CA 1.744 64.182 62.300 0.230 0.000 1.036 160 V CB -0.749 31.166 31.823 0.153 0.000 0.654 160 V HN 0.190 nan 8.190 nan 0.000 0.451 161 A N -0.108 122.701 122.820 -0.018 0.000 1.902 161 A HA -0.252 4.065 4.320 -0.006 0.000 0.217 161 A C 2.402 179.916 177.584 -0.117 0.000 1.181 161 A CA 2.024 54.012 52.037 -0.081 0.000 0.623 161 A CB -0.553 18.370 19.000 -0.128 0.000 0.818 161 A HN 0.482 nan 8.150 nan 0.000 0.443 162 R N -0.464 119.946 120.500 -0.151 0.000 2.073 162 R HA -0.117 4.219 4.340 -0.006 0.000 0.234 162 R C 1.869 178.089 176.300 -0.133 0.000 1.134 162 R CA 1.759 57.750 56.100 -0.181 0.000 0.952 162 R CB -0.288 29.893 30.300 -0.198 0.000 0.850 162 R HN 0.444 nan 8.270 nan 0.000 0.433 163 I N 1.115 121.623 120.570 -0.104 0.000 2.226 163 I HA -0.248 3.919 4.170 -0.006 0.000 0.245 163 I C 2.270 178.381 176.117 -0.011 0.000 1.100 163 I CA 1.251 62.476 61.300 -0.124 0.000 1.374 163 I CB -0.935 36.911 38.000 -0.257 0.000 1.057 163 I HN 0.299 nan 8.210 nan 0.000 0.413 164 L N -0.248 121.011 121.223 0.060 0.000 2.201 164 L HA -0.142 4.195 4.340 -0.006 0.000 0.212 164 L C 2.199 179.072 176.870 0.005 0.000 1.105 164 L CA 1.023 55.907 54.840 0.074 0.000 0.775 164 L CB -0.200 41.879 42.059 0.034 0.000 0.913 164 L HN 0.208 nan 8.230 nan 0.000 0.440 165 L N -1.964 119.235 121.223 -0.041 0.000 2.664 165 L HA 0.128 4.465 4.340 -0.006 0.000 0.233 165 L C 0.713 177.535 176.870 -0.081 0.000 1.113 165 L CA -0.220 54.588 54.840 -0.054 0.000 0.896 165 L CB 0.077 42.103 42.059 -0.054 0.000 1.163 165 L HN 0.002 nan 8.230 nan 0.000 0.497 166 T N 2.396 116.890 114.554 -0.100 0.000 2.916 166 T HA 0.123 4.469 4.350 -0.006 0.000 0.303 166 T C -2.284 172.315 174.700 -0.168 0.000 1.025 166 T CA -0.739 61.280 62.100 -0.134 0.000 1.142 166 T CB 0.676 69.474 68.868 -0.117 0.000 0.947 166 T HN -0.098 nan 8.240 nan 0.000 0.544 167 P HA 0.118 nan 4.420 nan 0.000 0.263 167 P C -1.945 175.233 177.300 -0.203 0.000 1.195 167 P CA -1.236 61.678 63.100 -0.310 0.000 0.762 167 P CB 0.157 31.483 31.700 -0.622 0.000 0.799 168 P HA -0.199 nan 4.420 nan 0.000 0.217 168 P C 0.808 178.102 177.300 -0.009 0.000 1.148 168 P CA 1.438 64.509 63.100 -0.049 0.000 0.828 168 P CB 0.002 31.684 31.700 -0.030 0.000 0.783 169 D N -1.797 118.616 120.400 0.021 0.000 2.218 169 D HA -0.155 4.481 4.640 -0.006 0.000 0.204 169 D C 1.573 177.979 176.300 0.176 0.000 0.976 169 D CA 1.041 55.098 54.000 0.095 0.000 0.853 169 D CB -0.801 40.078 40.800 0.132 0.000 0.939 169 D HN 0.461 nan 8.370 nan 0.000 0.481 170 H N -0.817 118.227 119.070 -0.043 0.000 2.559 170 H HA 0.022 4.575 4.556 -0.006 0.000 0.273 170 H C 0.981 176.270 175.328 -0.064 0.000 1.000 170 H CA -0.167 55.852 56.048 -0.049 0.000 1.195 170 H CB 0.599 30.333 29.762 -0.048 0.000 1.368 170 H HN 0.018 nan 8.280 nan 0.000 0.592 171 L N 0.196 121.446 121.223 0.045 0.000 2.616 171 L HA 0.054 4.391 4.340 -0.006 0.000 0.229 171 L C 1.846 178.691 176.870 -0.042 0.000 1.110 171 L CA 0.647 55.467 54.840 -0.032 0.000 0.884 171 L CB -0.037 41.975 42.059 -0.078 0.000 1.115 171 L HN 0.168 nan 8.230 nan 0.000 0.481 172 E N 0.148 120.336 120.200 -0.020 0.000 2.171 172 E HA -0.221 4.126 4.350 -0.006 0.000 0.197 172 E C 1.080 177.657 176.600 -0.038 0.000 0.997 172 E CA 1.151 57.534 56.400 -0.029 0.000 0.810 172 E CB 0.144 29.835 29.700 -0.014 0.000 0.738 172 E HN 0.362 nan 8.360 nan 0.000 0.467 173 K N 0.648 121.025 120.400 -0.039 0.000 2.397 173 K HA 0.054 4.371 4.320 -0.006 0.000 0.202 173 K C 0.365 176.936 176.600 -0.048 0.000 1.022 173 K CA 0.050 56.312 56.287 -0.043 0.000 1.141 173 K CB 0.870 33.345 32.500 -0.043 0.000 0.857 173 K HN 0.124 nan 8.250 nan 0.000 0.514 174 T N -1.200 113.321 114.554 -0.055 0.000 2.849 174 T HA 0.077 4.423 4.350 -0.006 0.000 0.276 174 T C 0.690 175.352 174.700 -0.062 0.000 0.971 174 T CA -0.698 61.365 62.100 -0.061 0.000 0.949 174 T CB 1.168 69.988 68.868 -0.079 0.000 1.093 174 T HN 0.065 nan 8.240 nan 0.000 0.545 175 D N -0.445 119.920 120.400 -0.059 0.000 2.370 175 D HA 0.107 4.743 4.640 -0.006 0.000 0.230 175 D C 0.641 176.902 176.300 -0.064 0.000 1.143 175 D CA -0.641 53.326 54.000 -0.054 0.000 0.834 175 D CB -0.913 39.863 40.800 -0.041 0.000 0.944 175 D HN 0.654 nan 8.370 nan 0.000 0.504 176 I N 1.860 122.376 120.570 -0.090 0.000 2.872 176 I HA -0.049 4.117 4.170 -0.006 0.000 0.291 176 I C 0.653 176.690 176.117 -0.132 0.000 1.216 176 I CA -0.002 61.224 61.300 -0.123 0.000 1.424 176 I CB 0.663 38.553 38.000 -0.184 0.000 1.351 176 I HN 0.111 nan 8.210 nan 0.000 0.592 177 T N 2.745 117.195 114.554 -0.174 0.000 2.932 177 T HA 0.068 4.415 4.350 -0.006 0.000 0.312 177 T C 1.060 175.656 174.700 -0.173 0.000 1.071 177 T CA 0.073 62.069 62.100 -0.174 0.000 1.128 177 T CB 0.956 69.687 68.868 -0.228 0.000 0.984 177 T HN 0.783 nan 8.240 nan 0.000 0.549 178 E N 2.171 122.300 120.200 -0.117 0.000 2.153 178 E HA -0.112 4.235 4.350 -0.006 0.000 0.194 178 E C 2.257 178.799 176.600 -0.097 0.000 0.988 178 E CA 0.937 57.282 56.400 -0.091 0.000 0.811 178 E CB -0.573 29.092 29.700 -0.058 0.000 0.746 178 E HN 0.760 nan 8.360 nan 0.000 0.466 179 A N 1.832 124.584 122.820 -0.114 0.000 1.877 179 A HA -0.007 4.309 4.320 -0.006 0.000 0.216 179 A C 2.522 180.032 177.584 -0.123 0.000 1.186 179 A CA 1.844 53.832 52.037 -0.082 0.000 0.620 179 A CB -0.797 18.171 19.000 -0.053 0.000 0.822 179 A HN 0.408 nan 8.150 nan 0.000 0.443 180 A N -0.797 121.792 122.820 -0.385 0.000 1.929 180 A HA 0.066 4.382 4.320 -0.006 0.000 0.216 180 A C 2.096 179.536 177.584 -0.240 0.000 1.176 180 A CA 1.557 53.223 52.037 -0.619 0.000 0.628 180 A CB -0.533 17.646 19.000 -1.369 0.000 0.816 180 A HN 0.636 nan 8.150 nan 0.000 0.444 181 L N 0.266 121.375 121.223 -0.190 0.000 2.083 181 L HA 0.001 4.338 4.340 -0.006 0.000 0.209 181 L C 2.354 179.206 176.870 -0.031 0.000 1.083 181 L CA 2.194 56.975 54.840 -0.100 0.000 0.752 181 L CB -1.090 40.910 42.059 -0.098 0.000 0.899 181 L HN 0.295 nan 8.230 nan 0.000 0.433 182 G N -0.863 107.924 108.800 -0.022 0.000 2.446 182 G HA2 -0.316 3.641 3.960 -0.006 0.000 0.217 182 G HA3 -0.316 3.641 3.960 -0.006 0.000 0.217 182 G C 1.602 176.538 174.900 0.060 0.000 1.168 182 G CA 0.927 46.037 45.100 0.017 0.000 0.771 182 G HN 0.637 nan 8.290 nan 0.000 0.551 183 A N 0.317 123.206 122.820 0.115 0.000 1.933 183 A HA 0.144 4.461 4.320 -0.006 0.000 0.218 183 A C 2.433 180.117 177.584 0.167 0.000 1.175 183 A CA 1.219 53.368 52.037 0.187 0.000 0.628 183 A CB -0.332 18.895 19.000 0.378 0.000 0.814 183 A HN 0.366 nan 8.150 nan 0.000 0.444 184 L N -1.158 120.151 121.223 0.143 0.000 2.141 184 L HA -0.124 4.212 4.340 -0.006 0.000 0.209 184 L C 2.755 179.660 176.870 0.058 0.000 1.094 184 L CA 0.981 55.887 54.840 0.110 0.000 0.763 184 L CB -0.399 41.699 42.059 0.064 0.000 0.908 184 L HN 0.337 nan 8.230 nan 0.000 0.437 185 R N -0.292 120.232 120.500 0.039 0.000 2.120 185 R HA -0.129 4.207 4.340 -0.006 0.000 0.234 185 R C 1.814 178.132 176.300 0.030 0.000 1.123 185 R CA 0.864 56.978 56.100 0.023 0.000 0.975 185 R CB -0.072 30.237 30.300 0.015 0.000 0.866 185 R HN 0.407 nan 8.270 nan 0.000 0.446 186 Q N 0.032 119.860 119.800 0.046 0.000 2.319 186 Q HA 0.103 4.440 4.340 -0.006 0.000 0.202 186 Q C 0.482 176.511 176.000 0.049 0.000 0.896 186 Q CA 0.056 55.885 55.803 0.044 0.000 0.942 186 Q CB 0.750 29.517 28.738 0.048 0.000 1.083 186 Q HN 0.024 nan 8.270 nan 0.000 0.510 187 S N 0.913 116.649 115.700 0.060 0.000 2.549 187 S HA 0.074 4.540 4.470 -0.006 0.000 0.286 187 S C 0.898 175.523 174.600 0.041 0.000 1.314 187 S CA -0.095 58.142 58.200 0.062 0.000 1.062 187 S CB 0.578 63.827 63.200 0.081 0.000 0.865 187 S HN 0.220 nan 8.310 nan 0.000 0.498 188 R N 2.667 123.190 120.500 0.038 0.000 2.334 188 R HA 0.177 4.514 4.340 -0.006 0.000 0.216 188 R C -0.293 176.021 176.300 0.025 0.000 0.905 188 R CA -0.131 55.986 56.100 0.028 0.000 1.064 188 R CB 0.260 30.577 30.300 0.028 0.000 1.046 188 R HN 0.441 nan 8.270 nan 0.000 0.508 189 V N 2.131 122.063 119.914 0.029 0.000 2.485 189 V HA -0.010 4.107 4.120 -0.006 0.000 0.287 189 V C 0.981 177.077 176.094 0.004 0.000 1.022 189 V CA 0.877 63.189 62.300 0.020 0.000 1.067 189 V CB 1.085 32.923 31.823 0.024 0.000 0.967 189 V HN 0.253 nan 8.190 nan 0.000 0.479 190 K N 2.006 122.402 120.400 -0.006 0.000 2.440 190 K HA 0.233 4.550 4.320 -0.006 0.000 0.207 190 K C 0.059 176.628 176.600 -0.051 0.000 1.112 190 K CA 0.073 56.347 56.287 -0.021 0.000 1.036 190 K CB 1.123 33.616 32.500 -0.012 0.000 0.935 190 K HN 0.691 nan 8.250 nan 0.000 0.564 191 T N 0.992 115.504 114.554 -0.069 0.000 2.916 191 T HA 0.407 4.754 4.350 -0.006 0.000 0.298 191 T C -1.161 173.422 174.700 -0.194 0.000 1.031 191 T CA -0.552 61.445 62.100 -0.172 0.000 0.993 191 T CB 2.603 71.368 68.868 -0.173 0.000 1.045 191 T HN -0.275 nan 8.240 nan 0.000 0.454 192 V N 2.832 122.573 119.914 -0.288 0.000 2.525 192 V HA 0.508 4.624 4.120 -0.006 0.000 0.299 192 V C -1.333 174.589 176.094 -0.286 0.000 1.034 192 V CA -1.046 61.145 62.300 -0.181 0.000 0.863 192 V CB 1.640 33.429 31.823 -0.056 0.000 0.999 192 V HN 0.892 nan 8.190 nan 0.000 0.423 193 W N 4.859 126.192 121.300 0.056 0.000 2.520 193 W HA 0.754 5.411 4.660 -0.006 0.000 0.323 193 W C -0.266 176.273 176.519 0.033 0.000 1.062 193 W CA -0.533 56.837 57.345 0.043 0.000 1.215 193 W CB 1.503 30.965 29.460 0.003 0.000 1.340 193 W HN 0.360 nan 8.180 nan 0.000 0.516 194 I N 4.375 125.115 120.570 0.283 0.000 2.390 194 I HA 0.277 4.443 4.170 -0.006 0.000 0.283 194 I C -0.607 175.553 176.117 0.072 0.000 1.016 194 I CA -1.013 60.384 61.300 0.162 0.000 1.151 194 I CB 0.714 38.816 38.000 0.169 0.000 1.293 194 I HN -0.029 nan 8.210 nan 0.000 0.458 195 V N 5.122 125.056 119.914 0.033 0.000 2.394 195 V HA 0.683 4.800 4.120 -0.006 0.000 0.282 195 V C 0.628 176.682 176.094 -0.066 0.000 1.031 195 V CA -0.428 61.837 62.300 -0.057 0.000 0.881 195 V CB 1.457 33.265 31.823 -0.024 0.000 0.982 195 V HN 0.865 nan 8.190 nan 0.000 0.451 196 G N 3.156 111.875 108.800 -0.135 0.000 2.448 196 G HA2 0.510 4.466 3.960 -0.006 0.000 0.324 196 G HA3 0.510 4.466 3.960 -0.006 0.000 0.324 196 G C 0.319 175.193 174.900 -0.042 0.000 1.203 196 G CA -0.706 44.357 45.100 -0.061 0.000 0.954 196 G HN 0.643 nan 8.290 nan 0.000 0.480 197 R N 0.015 120.508 120.500 -0.010 0.000 2.115 197 R HA 0.031 4.367 4.340 -0.006 0.000 0.230 197 R C 1.464 177.781 176.300 0.028 0.000 1.111 197 R CA 0.808 56.918 56.100 0.016 0.000 0.976 197 R CB 0.091 30.402 30.300 0.017 0.000 0.870 197 R HN 0.466 nan 8.270 nan 0.000 0.445 198 R N -0.736 119.757 120.500 -0.011 0.000 2.745 198 R HA 0.380 4.717 4.340 -0.006 0.000 0.214 198 R C 0.564 176.692 176.300 -0.286 0.000 1.456 198 R CA -0.421 55.658 56.100 -0.036 0.000 0.974 198 R CB 0.146 30.441 30.300 -0.008 0.000 2.210 198 R HN 0.086 nan 8.270 nan 0.000 0.520 199 G N -0.304 108.291 108.800 -0.342 0.000 2.887 199 G HA2 0.296 4.252 3.960 -0.006 0.000 0.277 199 G HA3 0.296 4.252 3.960 -0.006 0.000 0.277 199 G C -2.137 172.326 174.900 -0.727 0.000 1.346 199 G CA -1.162 43.460 45.100 -0.797 0.000 1.058 199 G HN 0.195 nan 8.290 nan 0.000 0.535 200 P HA -0.066 nan 4.420 nan 0.000 0.216 200 P C 1.891 179.004 177.300 -0.312 0.000 1.150 200 P CA 0.869 63.445 63.100 -0.875 0.000 0.837 200 P CB 0.125 31.232 31.700 -0.989 0.000 0.786 201 L N -1.622 119.457 121.223 -0.242 0.000 2.465 201 L HA -0.107 4.229 4.340 -0.006 0.000 0.224 201 L C 1.758 178.565 176.870 -0.104 0.000 1.145 201 L CA 1.138 55.907 54.840 -0.118 0.000 0.834 201 L CB -0.645 41.367 42.059 -0.078 0.000 0.944 201 L HN -0.068 nan 8.230 nan 0.000 0.451 202 Q N -0.880 118.846 119.800 -0.123 0.000 2.282 202 Q HA 0.081 4.418 4.340 -0.006 0.000 0.206 202 Q C 0.347 176.276 176.000 -0.118 0.000 0.878 202 Q CA -0.075 55.672 55.803 -0.093 0.000 0.944 202 Q CB 0.274 28.971 28.738 -0.067 0.000 1.100 202 Q HN 0.359 nan 8.270 nan 0.000 0.509 203 V N -1.793 118.017 119.914 -0.174 0.000 3.032 203 V HA 0.270 4.386 4.120 -0.006 0.000 0.307 203 V C 0.854 176.725 176.094 -0.372 0.000 1.097 203 V CA 0.515 62.604 62.300 -0.351 0.000 1.191 203 V CB 0.945 32.316 31.823 -0.754 0.000 0.964 203 V HN 0.141 nan 8.190 nan 0.000 0.494 204 A N 3.478 126.085 122.820 -0.354 0.000 2.390 204 A HA 0.504 4.821 4.320 -0.006 0.000 0.232 204 A C 0.618 178.152 177.584 -0.083 0.000 1.233 204 A CA -0.165 51.776 52.037 -0.161 0.000 0.907 204 A CB -0.407 18.566 19.000 -0.045 0.000 0.967 204 A HN 1.103 nan 8.150 nan 0.000 0.512 205 F N 0.637 120.641 119.950 0.090 0.000 2.399 205 F HA 0.641 5.164 4.527 -0.006 0.000 0.313 205 F C 0.501 176.348 175.800 0.079 0.000 1.202 205 F CA -0.651 57.401 58.000 0.086 0.000 1.192 205 F CB -0.536 38.517 39.000 0.088 0.000 1.256 205 F HN -0.005 nan 8.300 nan 0.000 0.558 206 T N -1.434 113.356 114.554 0.393 0.000 2.949 206 T HA 0.439 4.785 4.350 -0.006 0.000 0.287 206 T C 0.812 175.650 174.700 0.229 0.000 1.034 206 T CA -0.604 61.644 62.100 0.247 0.000 1.018 206 T CB 1.639 70.593 68.868 0.143 0.000 1.135 206 T HN 0.838 nan 8.240 nan 0.000 0.532 207 I N 0.466 121.128 120.570 0.154 0.000 2.315 207 I HA -0.056 4.110 4.170 -0.006 0.000 0.248 207 I C 2.648 178.801 176.117 0.061 0.000 1.117 207 I CA 1.327 62.696 61.300 0.116 0.000 1.404 207 I CB -0.183 37.873 38.000 0.094 0.000 1.071 207 I HN 0.824 nan 8.210 nan 0.000 0.419 208 K N 0.765 121.187 120.400 0.038 0.000 2.032 208 K HA -0.263 4.054 4.320 -0.006 0.000 0.209 208 K C 1.830 178.425 176.600 -0.007 0.000 1.048 208 K CA 2.120 58.407 56.287 0.000 0.000 0.927 208 K CB -0.013 32.465 32.500 -0.036 0.000 0.712 208 K HN 0.278 nan 8.250 nan 0.000 0.441 209 E N 0.869 121.071 120.200 0.003 0.000 2.106 209 E HA -0.171 4.176 4.350 -0.006 0.000 0.192 209 E C 1.790 178.310 176.600 -0.134 0.000 0.984 209 E CA 0.897 57.287 56.400 -0.017 0.000 0.806 209 E CB -0.228 29.496 29.700 0.039 0.000 0.750 209 E HN 0.247 nan 8.360 nan 0.000 0.458 210 L N 0.830 121.966 121.223 -0.144 0.000 2.056 210 L HA -0.079 4.257 4.340 -0.006 0.000 0.207 210 L C 2.247 179.044 176.870 -0.121 0.000 1.078 210 L CA 1.769 56.459 54.840 -0.251 0.000 0.749 210 L CB -0.216 41.768 42.059 -0.126 0.000 0.901 210 L HN -0.044 nan 8.230 nan 0.000 0.433 211 R N -0.453 120.025 120.500 -0.036 0.000 2.081 211 R HA -0.177 4.160 4.340 -0.006 0.000 0.235 211 R C 2.250 178.532 176.300 -0.030 0.000 1.131 211 R CA 1.726 57.824 56.100 -0.004 0.000 0.960 211 R CB -0.235 30.074 30.300 0.014 0.000 0.856 211 R HN 0.511 nan 8.270 nan 0.000 0.436 212 E N -0.183 119.985 120.200 -0.053 0.000 2.118 212 E HA -0.255 4.092 4.350 -0.006 0.000 0.195 212 E C 1.840 178.358 176.600 -0.137 0.000 0.992 212 E CA 1.599 57.963 56.400 -0.060 0.000 0.804 212 E CB -0.012 29.672 29.700 -0.026 0.000 0.741 212 E HN 0.205 nan 8.360 nan 0.000 0.458 213 M N 0.197 119.633 119.600 -0.273 0.000 2.123 213 M HA -0.076 4.401 4.480 -0.006 0.000 0.263 213 M C 1.869 178.029 176.300 -0.233 0.000 1.069 213 M CA 1.311 56.283 55.300 -0.547 0.000 1.133 213 M CB -0.030 31.905 32.600 -1.108 0.000 1.356 213 M HN 0.052 nan 8.290 nan 0.000 0.415 214 I N -0.383 120.215 120.570 0.047 0.000 2.208 214 I HA -0.321 3.845 4.170 -0.006 0.000 0.245 214 I C 1.684 177.911 176.117 0.184 0.000 1.097 214 I CA 1.322 62.817 61.300 0.325 0.000 1.363 214 I CB -0.550 37.589 38.000 0.232 0.000 1.051 214 I HN 0.398 nan 8.210 nan 0.000 0.413 215 Q N 0.473 120.318 119.800 0.076 0.000 2.320 215 Q HA 0.100 4.436 4.340 -0.006 0.000 0.201 215 Q C 0.281 176.307 176.000 0.043 0.000 0.910 215 Q CA -0.228 55.609 55.803 0.057 0.000 0.946 215 Q CB 0.312 29.070 28.738 0.033 0.000 1.062 215 Q HN 0.301 nan 8.270 nan 0.000 0.503 216 L N 3.282 124.520 121.223 0.025 0.000 2.562 216 L HA 0.099 4.436 4.340 -0.006 0.000 0.271 216 L C -2.355 174.530 176.870 0.026 0.000 1.167 216 L CA -1.442 53.399 54.840 0.000 0.000 0.917 216 L CB 0.228 42.243 42.059 -0.072 0.000 1.187 216 L HN -0.123 nan 8.230 nan 0.000 0.482 217 P HA 0.199 nan 4.420 nan 0.000 0.265 217 P C 0.632 177.918 177.300 -0.023 0.000 1.193 217 P CA 0.831 63.950 63.100 0.031 0.000 0.765 217 P CB 0.655 32.418 31.700 0.104 0.000 0.823 218 G N 1.184 109.979 108.800 -0.009 0.000 2.176 218 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.253 218 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.253 218 G C 0.273 175.171 174.900 -0.004 0.000 0.979 218 G CA 0.409 45.495 45.100 -0.024 0.000 0.641 218 G HN 0.875 nan 8.290 nan 0.000 0.530 219 T N -2.167 112.404 114.554 0.029 0.000 2.926 219 T HA 0.811 5.158 4.350 -0.006 0.000 0.289 219 T C -0.280 174.463 174.700 0.072 0.000 1.054 219 T CA -0.121 62.021 62.100 0.070 0.000 1.015 219 T CB 2.252 71.219 68.868 0.164 0.000 1.167 219 T HN 1.128 nan 8.240 nan 0.000 0.526 220 R N 0.050 120.567 120.500 0.029 0.000 2.744 220 R HA 0.737 5.073 4.340 -0.006 0.000 0.279 220 R C -3.165 172.980 176.300 -0.259 0.000 0.977 220 R CA -2.196 53.872 56.100 -0.053 0.000 0.906 220 R CB 1.760 32.014 30.300 -0.077 0.000 1.197 220 R HN 0.415 nan 8.270 nan 0.000 0.463 221 P HA 0.278 nan 4.420 nan 0.000 0.286 221 P C -0.920 176.010 177.300 -0.616 0.000 1.261 221 P CA -0.643 61.912 63.100 -0.909 0.000 0.821 221 P CB 1.304 32.640 31.700 -0.606 0.000 1.013 222 M N 3.501 122.686 119.600 -0.691 0.000 2.006 222 M HA 0.398 4.875 4.480 -0.006 0.000 0.314 222 M C -0.656 175.565 176.300 -0.131 0.000 0.926 222 M CA -0.213 54.913 55.300 -0.291 0.000 0.906 222 M CB 1.015 33.494 32.600 -0.202 0.000 1.422 222 M HN 0.139 nan 8.290 nan 0.000 0.397 223 L N 1.549 122.739 121.223 -0.054 0.000 2.365 223 L HA 0.553 4.890 4.340 -0.006 0.000 0.273 223 L C -0.427 176.562 176.870 0.198 0.000 1.000 223 L CA -0.858 54.059 54.840 0.129 0.000 0.819 223 L CB 2.068 44.167 42.059 0.068 0.000 1.284 223 L HN 0.455 nan 8.230 nan 0.000 0.418 224 D N 4.532 125.131 120.400 0.333 0.000 2.313 224 D HA 0.204 4.841 4.640 -0.006 0.000 0.239 224 D C -1.563 174.957 176.300 0.368 0.000 1.142 224 D CA -2.069 52.094 54.000 0.272 0.000 0.847 224 D CB 1.858 42.800 40.800 0.236 0.000 1.082 224 D HN 0.204 nan 8.370 nan 0.000 0.480 225 P HA -0.181 nan 4.420 nan 0.000 0.218 225 P C 1.004 178.473 177.300 0.282 0.000 1.146 225 P CA 0.880 64.137 63.100 0.261 0.000 0.813 225 P CB 0.196 31.970 31.700 0.122 0.000 0.778 226 A N 0.354 123.295 122.820 0.202 0.000 2.019 226 A HA -0.172 4.144 4.320 -0.006 0.000 0.219 226 A C 1.859 179.524 177.584 0.136 0.000 1.164 226 A CA 1.712 53.834 52.037 0.141 0.000 0.644 226 A CB -1.081 17.979 19.000 0.099 0.000 0.805 226 A HN 0.084 nan 8.150 nan 0.000 0.449 227 D N -1.292 119.213 120.400 0.174 0.000 2.348 227 D HA -0.005 4.632 4.640 -0.006 0.000 0.216 227 D C 0.417 176.489 176.300 -0.381 0.000 0.970 227 D CA 0.800 54.773 54.000 -0.044 0.000 0.889 227 D CB -0.158 40.589 40.800 -0.089 0.000 0.912 227 D HN 0.563 nan 8.370 nan 0.000 0.524 228 F N 0.358 120.332 119.950 0.039 0.000 2.661 228 F HA 0.214 4.737 4.527 -0.006 0.000 0.306 228 F C 0.817 176.624 175.800 0.011 0.000 1.094 228 F CA -0.627 57.375 58.000 0.004 0.000 1.254 228 F CB -0.044 38.965 39.000 0.015 0.000 1.040 228 F HN -0.166 nan 8.300 nan 0.000 0.562 229 L N 0.219 121.519 121.223 0.128 0.000 2.513 229 L HA 0.517 4.853 4.340 -0.006 0.000 0.272 229 L C 1.102 178.003 176.870 0.052 0.000 1.187 229 L CA 0.490 55.380 54.840 0.084 0.000 0.895 229 L CB 0.452 42.543 42.059 0.053 0.000 1.147 229 L HN 0.403 nan 8.230 nan 0.000 0.483 230 G N 3.137 111.969 108.800 0.052 0.000 2.143 230 G HA2 -0.329 3.628 3.960 -0.006 0.000 0.248 230 G HA3 -0.329 3.628 3.960 -0.006 0.000 0.248 230 G C 0.342 175.266 174.900 0.040 0.000 0.991 230 G CA 0.452 45.573 45.100 0.035 0.000 0.689 230 G HN 0.805 nan 8.290 nan 0.000 0.522 231 L N 0.224 121.488 121.223 0.069 0.000 2.023 231 L HA 0.175 4.511 4.340 -0.006 0.000 0.205 231 L C 2.766 179.672 176.870 0.059 0.000 1.073 231 L CA 3.105 57.988 54.840 0.072 0.000 0.745 231 L CB -0.682 41.464 42.059 0.144 0.000 0.900 231 L HN 0.334 nan 8.230 nan 0.000 0.435 232 Q N -0.064 119.772 119.800 0.060 0.000 2.133 232 Q HA -0.298 4.039 4.340 -0.006 0.000 0.208 232 Q C 1.803 177.822 176.000 0.032 0.000 0.991 232 Q CA 2.517 58.346 55.803 0.043 0.000 0.867 232 Q CB -0.413 28.347 28.738 0.037 0.000 0.911 232 Q HN 0.643 nan 8.270 nan 0.000 0.417 233 D N -1.141 119.276 120.400 0.028 0.000 2.117 233 D HA -0.130 4.507 4.640 -0.006 0.000 0.197 233 D C 1.659 177.969 176.300 0.016 0.000 0.987 233 D CA 1.247 55.259 54.000 0.020 0.000 0.829 233 D CB -0.063 40.747 40.800 0.016 0.000 0.961 233 D HN 0.174 nan 8.370 nan 0.000 0.460 234 R N 0.313 120.823 120.500 0.017 0.000 2.275 234 R HA 0.094 4.430 4.340 -0.006 0.000 0.199 234 R C 1.612 177.919 176.300 0.013 0.000 0.989 234 R CA 0.417 56.524 56.100 0.011 0.000 1.016 234 R CB 0.010 30.313 30.300 0.006 0.000 0.918 234 R HN 0.359 nan 8.270 nan 0.000 0.473 235 I N -1.781 118.801 120.570 0.020 0.000 3.928 235 I HA 0.089 4.256 4.170 -0.006 0.000 0.335 235 I C 1.402 177.531 176.117 0.020 0.000 1.325 235 I CA -0.087 61.226 61.300 0.021 0.000 1.107 235 I CB 0.166 38.185 38.000 0.032 0.000 1.014 235 I HN -0.024 nan 8.210 nan 0.000 0.400 236 K N 1.422 121.833 120.400 0.017 0.000 2.209 236 K HA -0.072 4.245 4.320 -0.006 0.000 0.204 236 K C 0.695 177.303 176.600 0.013 0.000 1.048 236 K CA 1.279 57.575 56.287 0.015 0.000 0.940 236 K CB -0.061 32.447 32.500 0.014 0.000 0.729 236 K HN 0.399 nan 8.250 nan 0.000 0.451 237 E N 0.832 121.039 120.200 0.011 0.000 2.499 237 E HA 0.207 4.553 4.350 -0.006 0.000 0.199 237 E C -0.204 176.401 176.600 0.010 0.000 1.016 237 E CA -0.076 56.329 56.400 0.009 0.000 0.933 237 E CB 0.979 30.683 29.700 0.007 0.000 1.050 237 E HN 0.392 nan 8.360 nan 0.000 0.462 238 A N 1.060 123.887 122.820 0.012 0.000 2.304 238 A HA 0.612 4.928 4.320 -0.006 0.000 0.271 238 A C 0.480 178.072 177.584 0.014 0.000 1.091 238 A CA -0.117 51.928 52.037 0.012 0.000 0.812 238 A CB 0.544 19.553 19.000 0.015 0.000 1.056 238 A HN 0.191 nan 8.150 nan 0.000 0.489 239 A N 0.942 123.770 122.820 0.013 0.000 2.483 239 A HA 0.311 4.627 4.320 -0.006 0.000 0.238 239 A C 1.442 179.038 177.584 0.019 0.000 1.070 239 A CA -0.269 51.777 52.037 0.015 0.000 0.770 239 A CB 0.087 19.095 19.000 0.014 0.000 1.008 239 A HN 0.860 nan 8.150 nan 0.000 0.497 240 R N 1.441 121.952 120.500 0.019 0.000 2.112 240 R HA -0.166 4.170 4.340 -0.006 0.000 0.242 240 R C -0.762 175.554 176.300 0.028 0.000 1.137 240 R CA 2.346 58.459 56.100 0.022 0.000 0.944 240 R CB -2.177 28.135 30.300 0.019 0.000 0.857 240 R HN 0.616 nan 8.270 nan 0.000 0.435 241 P HA -0.098 nan 4.420 nan 0.000 0.215 241 P C 1.282 178.607 177.300 0.043 0.000 1.157 241 P CA 1.083 64.204 63.100 0.036 0.000 0.863 241 P CB -0.098 31.623 31.700 0.033 0.000 0.787 242 R N 0.812 121.333 120.500 0.036 0.000 2.083 242 R HA -0.137 4.200 4.340 -0.006 0.000 0.237 242 R C 2.250 178.576 176.300 0.043 0.000 1.137 242 R CA 1.839 57.961 56.100 0.036 0.000 0.951 242 R CB -1.108 29.205 30.300 0.022 0.000 0.851 242 R HN 0.030 nan 8.270 nan 0.000 0.434 243 K N -0.127 120.295 120.400 0.037 0.000 2.097 243 K HA -0.183 4.133 4.320 -0.006 0.000 0.206 243 K C 2.199 178.828 176.600 0.049 0.000 1.049 243 K CA 1.600 57.911 56.287 0.040 0.000 0.933 243 K CB -0.135 32.383 32.500 0.031 0.000 0.717 243 K HN 0.116 nan 8.250 nan 0.000 0.442 244 R N 0.521 121.050 120.500 0.049 0.000 2.075 244 R HA -0.134 4.203 4.340 -0.006 0.000 0.232 244 R C 2.429 178.772 176.300 0.073 0.000 1.126 244 R CA 1.227 57.359 56.100 0.053 0.000 0.963 244 R CB -0.255 30.073 30.300 0.047 0.000 0.858 244 R HN 0.228 nan 8.270 nan 0.000 0.435 245 L N 0.576 121.852 121.223 0.088 0.000 1.994 245 L HA -0.173 4.164 4.340 -0.006 0.000 0.208 245 L C 2.127 179.083 176.870 0.144 0.000 1.071 245 L CA 1.783 56.702 54.840 0.131 0.000 0.745 245 L CB -0.311 41.833 42.059 0.142 0.000 0.892 245 L HN 0.200 nan 8.230 nan 0.000 0.431 246 M N -0.724 118.945 119.600 0.116 0.000 2.159 246 M HA -0.207 4.269 4.480 -0.006 0.000 0.263 246 M C 2.164 178.527 176.300 0.105 0.000 1.063 246 M CA 1.598 56.974 55.300 0.126 0.000 1.110 246 M CB -1.217 31.441 32.600 0.096 0.000 1.374 246 M HN 0.403 nan 8.290 nan 0.000 0.411 247 E N 0.229 120.474 120.200 0.075 0.000 2.150 247 E HA -0.182 4.164 4.350 -0.006 0.000 0.193 247 E C 1.989 178.613 176.600 0.040 0.000 0.985 247 E CA 0.786 57.216 56.400 0.050 0.000 0.814 247 E CB -0.160 29.565 29.700 0.040 0.000 0.752 247 E HN 0.270 nan 8.360 nan 0.000 0.466 248 L N 0.754 122.015 121.223 0.064 0.000 2.072 248 L HA -0.102 4.234 4.340 -0.006 0.000 0.205 248 L C 1.948 178.848 176.870 0.051 0.000 1.079 248 L CA 1.401 56.277 54.840 0.060 0.000 0.752 248 L CB -0.253 41.857 42.059 0.084 0.000 0.906 248 L HN 0.105 nan 8.230 nan 0.000 0.436 249 L N -1.107 120.171 121.223 0.092 0.000 2.017 249 L HA -0.248 4.088 4.340 -0.006 0.000 0.208 249 L C 2.587 179.323 176.870 -0.224 0.000 1.073 249 L CA 1.340 56.211 54.840 0.053 0.000 0.745 249 L CB -0.528 41.680 42.059 0.248 0.000 0.894 249 L HN 0.367 nan 8.230 nan 0.000 0.432 250 L N -0.313 120.814 121.223 -0.159 0.000 2.012 250 L HA -0.274 4.062 4.340 -0.006 0.000 0.210 250 L C 2.878 179.629 176.870 -0.198 0.000 1.073 250 L CA 1.644 56.343 54.840 -0.235 0.000 0.748 250 L CB -0.335 41.703 42.059 -0.033 0.000 0.891 250 L HN 0.297 nan 8.230 nan 0.000 0.431 251 R N -1.117 119.324 120.500 -0.099 0.000 2.081 251 R HA -0.158 4.179 4.340 -0.006 0.000 0.235 251 R C 2.078 178.322 176.300 -0.093 0.000 1.131 251 R CA 2.037 58.096 56.100 -0.069 0.000 0.960 251 R CB -0.434 29.849 30.300 -0.028 0.000 0.856 251 R HN 0.411 nan 8.270 nan 0.000 0.436 252 T N 0.552 115.044 114.554 -0.103 0.000 2.746 252 T HA -0.132 4.214 4.350 -0.006 0.000 0.267 252 T C 1.824 176.428 174.700 -0.160 0.000 1.039 252 T CA 1.429 63.471 62.100 -0.096 0.000 1.142 252 T CB -0.150 68.692 68.868 -0.043 0.000 0.866 252 T HN 0.371 nan 8.240 nan 0.000 0.444 253 A N 1.315 123.960 122.820 -0.292 0.000 1.970 253 A HA -0.014 4.302 4.320 -0.006 0.000 0.216 253 A C 2.495 179.980 177.584 -0.164 0.000 1.170 253 A CA 1.815 53.665 52.037 -0.312 0.000 0.645 253 A CB -0.578 17.946 19.000 -0.793 0.000 0.816 253 A HN 0.614 nan 8.150 nan 0.000 0.447 254 T N -3.245 111.222 114.554 -0.144 0.000 2.978 254 T HA 0.204 4.551 4.350 -0.006 0.000 0.248 254 T C 0.443 175.118 174.700 -0.042 0.000 1.018 254 T CA -0.082 61.979 62.100 -0.065 0.000 1.026 254 T CB -0.121 68.719 68.868 -0.047 0.000 1.032 254 T HN 0.405 nan 8.240 nan 0.000 0.485 255 E N 2.311 122.483 120.200 -0.046 0.000 2.316 255 E HA 0.216 4.563 4.350 -0.006 0.000 0.275 255 E C -0.277 176.309 176.600 -0.023 0.000 1.029 255 E CA -0.456 55.928 56.400 -0.027 0.000 0.871 255 E CB 0.866 30.552 29.700 -0.024 0.000 1.022 255 E HN 0.185 nan 8.360 nan 0.000 0.418 256 K N 5.002 125.393 120.400 -0.014 0.000 2.339 256 K HA 0.171 4.487 4.320 -0.006 0.000 0.286 256 K C -2.130 174.464 176.600 -0.010 0.000 1.050 256 K CA -1.516 54.764 56.287 -0.012 0.000 0.956 256 K CB 0.529 33.025 32.500 -0.006 0.000 0.990 256 K HN 0.323 nan 8.250 nan 0.000 0.475 257 P HA 0.106 nan 4.420 nan 0.000 0.271 257 P C 0.099 177.396 177.300 -0.005 0.000 1.218 257 P CA -0.371 62.724 63.100 -0.008 0.000 0.780 257 P CB 0.516 32.209 31.700 -0.010 0.000 0.901 258 G N 0.578 109.377 108.800 -0.002 0.000 2.667 258 G HA2 0.182 4.139 3.960 -0.006 0.000 0.250 258 G HA3 0.182 4.139 3.960 -0.006 0.000 0.250 258 G C 1.215 176.115 174.900 -0.000 0.000 1.212 258 G CA -0.599 44.500 45.100 -0.001 0.000 0.874 258 G HN 0.275 nan 8.290 nan 0.000 0.561 259 V N 0.387 120.301 119.914 0.000 0.000 2.282 259 V HA -0.238 3.878 4.120 -0.006 0.000 0.249 259 V C 2.675 178.770 176.094 0.001 0.000 1.057 259 V CA 2.628 64.928 62.300 0.001 0.000 1.032 259 V CB -0.802 31.022 31.823 0.001 0.000 0.645 259 V HN 0.834 nan 8.190 nan 0.000 0.447 260 E N -0.197 120.004 120.200 0.002 0.000 2.072 260 E HA -0.242 4.104 4.350 -0.006 0.000 0.191 260 E C 2.260 178.862 176.600 0.004 0.000 0.985 260 E CA 1.268 57.670 56.400 0.003 0.000 0.801 260 E CB -0.154 29.548 29.700 0.004 0.000 0.750 260 E HN 0.634 nan 8.360 nan 0.000 0.452 261 E N 1.033 121.235 120.200 0.003 0.000 2.106 261 E HA -0.125 4.222 4.350 -0.006 0.000 0.192 261 E C 1.811 178.411 176.600 -0.000 0.000 0.984 261 E CA 1.241 57.644 56.400 0.004 0.000 0.806 261 E CB -0.149 29.553 29.700 0.004 0.000 0.750 261 E HN 0.228 nan 8.360 nan 0.000 0.458 262 A N 0.680 123.499 122.820 -0.002 0.000 1.930 262 A HA -0.000 4.317 4.320 -0.006 0.000 0.217 262 A C 2.409 179.991 177.584 -0.003 0.000 1.175 262 A CA 1.812 53.846 52.037 -0.005 0.000 0.627 262 A CB -0.881 18.116 19.000 -0.004 0.000 0.815 262 A HN 0.391 nan 8.150 nan 0.000 0.443 263 A N -0.344 122.476 122.820 -0.001 0.000 1.898 263 A HA -0.128 4.189 4.320 -0.006 0.000 0.216 263 A C 2.252 179.837 177.584 0.001 0.000 1.181 263 A CA 1.565 53.602 52.037 0.000 0.000 0.620 263 A CB -0.496 18.505 19.000 0.002 0.000 0.819 263 A HN 0.530 nan 8.150 nan 0.000 0.442 264 R N -0.374 120.128 120.500 0.003 0.000 2.083 264 R HA -0.128 4.208 4.340 -0.006 0.000 0.237 264 R C 2.378 178.679 176.300 0.002 0.000 1.137 264 R CA 1.627 57.731 56.100 0.005 0.000 0.951 264 R CB -0.257 30.049 30.300 0.010 0.000 0.851 264 R HN 0.510 nan 8.270 nan 0.000 0.434 265 R N -0.368 120.131 120.500 -0.002 0.000 2.096 265 R HA -0.081 4.255 4.340 -0.006 0.000 0.235 265 R C 2.216 178.508 176.300 -0.013 0.000 1.127 265 R CA 1.336 57.430 56.100 -0.011 0.000 0.968 265 R CB -0.228 30.061 30.300 -0.019 0.000 0.861 265 R HN 0.261 nan 8.270 nan 0.000 0.440 266 A N 0.682 123.497 122.820 -0.009 0.000 2.014 266 A HA -0.094 4.222 4.320 -0.006 0.000 0.218 266 A C 1.994 179.574 177.584 -0.006 0.000 1.163 266 A CA 1.492 53.524 52.037 -0.008 0.000 0.652 266 A CB -0.129 18.868 19.000 -0.005 0.000 0.808 266 A HN 0.391 nan 8.150 nan 0.000 0.449 267 S N -0.713 114.984 115.700 -0.004 0.000 2.575 267 S HA 0.536 5.002 4.470 -0.006 0.000 0.215 267 S C 0.868 175.466 174.600 -0.004 0.000 0.966 267 S CA 0.268 58.467 58.200 -0.003 0.000 0.911 267 S CB -0.433 62.767 63.200 0.000 0.000 0.780 267 S HN 0.769 nan 8.310 nan 0.000 0.514 268 A N 2.273 125.089 122.820 -0.006 0.000 2.488 268 A HA 0.497 4.814 4.320 -0.006 0.000 0.249 268 A C 1.295 178.871 177.584 -0.013 0.000 1.083 268 A CA 0.110 52.142 52.037 -0.008 0.000 0.768 268 A CB 0.186 19.182 19.000 -0.007 0.000 1.017 268 A HN 0.620 nan 8.150 nan 0.000 0.496 269 S N 2.298 117.989 115.700 -0.014 0.000 2.524 269 S HA 0.153 4.620 4.470 -0.006 0.000 0.216 269 S C 0.745 175.333 174.600 -0.020 0.000 0.987 269 S CA 0.013 58.203 58.200 -0.015 0.000 0.909 269 S CB 0.065 63.256 63.200 -0.015 0.000 0.781 269 S HN 0.726 nan 8.310 nan 0.000 0.521 270 R N 0.188 120.676 120.500 -0.020 0.000 2.854 270 R HA 0.853 5.189 4.340 -0.006 0.000 0.271 270 R C -1.223 175.064 176.300 -0.023 0.000 0.994 270 R CA -0.418 55.668 56.100 -0.023 0.000 0.945 270 R CB 2.174 32.464 30.300 -0.017 0.000 1.194 270 R HN 0.263 nan 8.270 nan 0.000 0.476 271 A N 1.656 124.445 122.820 -0.051 0.000 2.572 271 A HA 0.721 5.038 4.320 -0.006 0.000 0.295 271 A C -1.917 175.599 177.584 -0.113 0.000 1.072 271 A CA -0.787 51.190 52.037 -0.101 0.000 0.691 271 A CB 1.546 20.429 19.000 -0.195 0.000 1.291 271 A HN 0.743 nan 8.150 nan 0.000 0.404 272 W N 0.835 121.961 121.300 -0.289 0.000 3.031 272 W HA 0.821 5.478 4.660 -0.005 0.000 0.337 272 W C -0.370 175.933 176.519 -0.362 0.000 1.187 272 W CA -0.875 56.257 57.345 -0.355 0.000 1.166 272 W CB 1.190 30.521 29.460 -0.214 0.000 1.437 272 W HN 1.365 nan 8.180 nan 0.000 0.551 273 G N 1.059 109.684 108.800 -0.291 0.000 2.684 273 G HA2 0.599 4.555 3.960 -0.006 0.000 0.290 273 G HA3 0.599 4.555 3.960 -0.006 0.000 0.290 273 G C -2.615 172.421 174.900 0.226 0.000 1.425 273 G CA -1.052 43.908 45.100 -0.233 0.000 0.822 273 G HN 0.295 nan 8.290 nan 0.000 0.482 274 L N 0.985 122.327 121.223 0.197 0.000 2.322 274 L HA 0.665 5.002 4.340 -0.006 0.000 0.281 274 L C -0.112 176.686 176.870 -0.121 0.000 1.014 274 L CA -1.036 53.837 54.840 0.055 0.000 0.815 274 L CB 1.572 43.656 42.059 0.041 0.000 1.247 274 L HN 0.407 nan 8.230 nan 0.000 0.421 275 R N 3.309 123.628 120.500 -0.301 0.000 2.562 275 R HA 0.625 4.961 4.340 -0.006 0.000 0.298 275 R C -1.104 174.824 176.300 -0.620 0.000 0.961 275 R CA -0.492 55.418 56.100 -0.318 0.000 0.881 275 R CB 1.730 31.915 30.300 -0.192 0.000 1.159 275 R HN 0.265 nan 8.270 nan 0.000 0.450 276 F N 0.918 120.793 119.950 -0.125 0.000 2.594 276 F HA 0.420 4.943 4.527 -0.006 0.000 0.335 276 F C 0.423 176.056 175.800 -0.279 0.000 1.058 276 F CA -1.147 56.613 58.000 -0.401 0.000 0.981 276 F CB 0.588 39.055 39.000 -0.888 0.000 1.289 276 F HN 0.432 nan 8.300 nan 0.000 0.490 277 F N 0.386 120.440 119.950 0.173 0.000 3.039 277 F HA -0.214 4.310 4.527 -0.005 0.000 0.287 277 F C -0.031 175.785 175.800 0.027 0.000 0.956 277 F CA -0.083 57.959 58.000 0.070 0.000 0.971 277 F CB -1.539 37.490 39.000 0.048 0.000 0.943 277 F HN 0.260 nan 8.300 nan 0.000 0.766 278 R N 0.456 121.015 120.500 0.100 0.000 2.533 278 R HA 0.637 4.974 4.340 -0.006 0.000 0.288 278 R C -0.380 175.933 176.300 0.021 0.000 1.039 278 R CA -0.342 55.787 56.100 0.048 0.000 0.909 278 R CB 2.145 32.446 30.300 0.001 0.000 1.195 278 R HN 0.186 nan 8.270 nan 0.000 0.438 279 S N 1.824 117.536 115.700 0.020 0.000 2.503 279 S HA 0.672 5.138 4.470 -0.006 0.000 0.301 279 S C -2.579 172.022 174.600 0.002 0.000 1.087 279 S CA -1.782 56.424 58.200 0.011 0.000 1.042 279 S CB 2.238 65.448 63.200 0.016 0.000 1.043 279 S HN 0.243 nan 8.310 nan 0.000 0.489 280 P HA 0.182 nan 4.420 nan 0.000 0.271 280 P C -0.267 177.031 177.300 -0.004 0.000 1.233 280 P CA 0.075 63.173 63.100 -0.005 0.000 0.764 280 P CB 0.943 32.642 31.700 -0.003 0.000 0.825 281 Q N 3.068 122.864 119.800 -0.007 0.000 2.462 281 Q HA 0.080 4.416 4.340 -0.006 0.000 0.224 281 Q C 0.228 176.223 176.000 -0.008 0.000 0.911 281 Q CA 0.427 56.226 55.803 -0.006 0.000 0.925 281 Q CB 0.725 29.459 28.738 -0.007 0.000 1.063 281 Q HN 0.538 nan 8.270 nan 0.000 0.572 282 Q N -0.072 119.722 119.800 -0.011 0.000 2.438 282 Q HA 0.340 4.676 4.340 -0.006 0.000 0.272 282 Q C -1.864 174.127 176.000 -0.015 0.000 0.994 282 Q CA -0.551 55.245 55.803 -0.012 0.000 0.887 282 Q CB 2.121 30.852 28.738 -0.012 0.000 1.432 282 Q HN 0.091 nan 8.270 nan 0.000 0.392 283 V N 4.276 124.179 119.914 -0.018 0.000 2.498 283 V HA 0.333 4.450 4.120 -0.006 0.000 0.279 283 V C 0.040 176.122 176.094 -0.021 0.000 1.048 283 V CA -0.375 61.911 62.300 -0.022 0.000 0.967 283 V CB 0.918 32.722 31.823 -0.032 0.000 0.988 283 V HN 0.644 nan 8.190 nan 0.000 0.473 284 L N 8.195 129.407 121.223 -0.018 0.000 2.292 284 L HA 0.478 4.814 4.340 -0.006 0.000 0.284 284 L C -2.048 174.813 176.870 -0.016 0.000 1.065 284 L CA -1.583 53.248 54.840 -0.016 0.000 0.806 284 L CB 1.514 43.566 42.059 -0.013 0.000 1.175 284 L HN 0.443 nan 8.230 nan 0.000 0.431 285 P HA 0.179 nan 4.420 nan 0.000 0.278 285 P C -0.632 176.662 177.300 -0.010 0.000 1.266 285 P CA -0.570 62.520 63.100 -0.016 0.000 0.807 285 P CB 1.306 32.996 31.700 -0.016 0.000 1.094 286 S N 0.145 115.839 115.700 -0.009 0.000 2.608 286 S HA 0.208 4.675 4.470 -0.006 0.000 0.261 286 S C -1.601 172.997 174.600 -0.004 0.000 1.314 286 S CA -0.791 57.406 58.200 -0.004 0.000 0.992 286 S CB -0.899 62.300 63.200 -0.002 0.000 0.935 286 S HN 0.294 nan 8.310 nan 0.000 0.564 287 P HA -0.128 nan 4.420 nan 0.000 0.216 287 P C 0.724 178.022 177.300 -0.003 0.000 1.153 287 P CA 1.572 64.671 63.100 -0.002 0.000 0.858 287 P CB -0.191 31.509 31.700 -0.000 0.000 0.789 288 D N -2.215 118.184 120.400 -0.002 0.000 2.340 288 D HA 0.101 4.737 4.640 -0.006 0.000 0.220 288 D C 1.400 177.697 176.300 -0.005 0.000 1.039 288 D CA 0.509 54.507 54.000 -0.003 0.000 0.866 288 D CB -0.986 39.813 40.800 -0.001 0.000 0.913 288 D HN 0.226 nan 8.370 nan 0.000 0.523 289 G N 1.075 109.871 108.800 -0.007 0.000 2.189 289 G HA2 -0.411 3.545 3.960 -0.006 0.000 0.267 289 G HA3 -0.411 3.545 3.960 -0.006 0.000 0.267 289 G C 1.246 176.138 174.900 -0.013 0.000 0.975 289 G CA 0.387 45.480 45.100 -0.011 0.000 0.644 289 G HN 0.445 nan 8.290 nan 0.000 0.537 290 R N 0.067 120.561 120.500 -0.010 0.000 2.236 290 R HA 0.104 4.441 4.340 -0.006 0.000 0.208 290 R C 1.430 177.720 176.300 -0.017 0.000 1.036 290 R CA 1.336 57.430 56.100 -0.011 0.000 1.001 290 R CB 0.039 30.336 30.300 -0.004 0.000 0.896 290 R HN 0.776 nan 8.270 nan 0.000 0.464 291 R N -1.595 118.894 120.500 -0.018 0.000 2.741 291 R HA 0.506 4.843 4.340 -0.006 0.000 0.274 291 R C -1.633 174.650 176.300 -0.027 0.000 1.029 291 R CA -0.762 55.322 56.100 -0.026 0.000 0.880 291 R CB 0.807 31.100 30.300 -0.012 0.000 1.264 291 R HN -0.094 nan 8.270 nan 0.000 0.465 292 A N 0.147 122.945 122.820 -0.036 0.000 2.440 292 A HA 0.567 4.883 4.320 -0.006 0.000 0.251 292 A C 0.618 178.196 177.584 -0.011 0.000 1.089 292 A CA 0.236 52.255 52.037 -0.031 0.000 0.779 292 A CB 0.588 19.563 19.000 -0.042 0.000 1.022 292 A HN 0.930 nan 8.150 nan 0.000 0.492 293 A N 1.687 124.503 122.820 -0.007 0.000 2.498 293 A HA 0.624 4.941 4.320 -0.006 0.000 0.238 293 A C 0.794 178.381 177.584 0.006 0.000 1.225 293 A CA 0.850 52.888 52.037 0.003 0.000 0.978 293 A CB 0.086 19.087 19.000 0.002 0.000 1.142 293 A HN 2.140 nan 8.150 nan 0.000 0.552 294 G N -0.933 107.867 108.800 -0.000 0.000 2.495 294 G HA2 0.491 4.447 3.960 -0.006 0.000 0.294 294 G HA3 0.491 4.447 3.960 -0.006 0.000 0.294 294 G C -1.820 173.076 174.900 -0.007 0.000 1.397 294 G CA -0.245 44.855 45.100 -0.001 0.000 0.790 294 G HN 0.564 nan 8.290 nan 0.000 0.486 295 I N -0.084 120.478 120.570 -0.012 0.000 2.533 295 I HA 0.665 4.831 4.170 -0.006 0.000 0.290 295 I C -0.200 175.902 176.117 -0.025 0.000 1.056 295 I CA -1.073 60.217 61.300 -0.016 0.000 1.057 295 I CB 1.816 39.809 38.000 -0.012 0.000 1.240 295 I HN 0.544 nan 8.210 nan 0.000 0.423 296 R N 7.803 128.291 120.500 -0.021 0.000 2.202 296 R HA 0.611 4.948 4.340 -0.006 0.000 0.334 296 R C -1.779 174.508 176.300 -0.021 0.000 1.036 296 R CA -0.393 55.694 56.100 -0.022 0.000 0.878 296 R CB 0.698 30.988 30.300 -0.018 0.000 1.067 296 R HN 0.652 nan 8.270 nan 0.000 0.457 297 L N 3.608 124.815 121.223 -0.026 0.000 2.317 297 L HA 0.577 4.913 4.340 -0.006 0.000 0.281 297 L C -0.027 176.836 176.870 -0.011 0.000 1.024 297 L CA -1.068 53.760 54.840 -0.020 0.000 0.810 297 L CB 1.989 44.029 42.059 -0.031 0.000 1.240 297 L HN 0.697 nan 8.230 nan 0.000 0.427 298 A N 3.062 125.881 122.820 -0.002 0.000 2.309 298 A HA 0.517 4.834 4.320 -0.006 0.000 0.290 298 A C -0.010 177.584 177.584 0.017 0.000 1.206 298 A CA -0.458 51.582 52.037 0.004 0.000 0.850 298 A CB 0.388 19.391 19.000 0.006 0.000 1.118 298 A HN 0.442 nan 8.150 nan 0.000 0.523 299 V N 3.325 123.248 119.914 0.015 0.000 2.694 299 V HA 0.307 4.423 4.120 -0.006 0.000 0.306 299 V C 1.140 177.258 176.094 0.041 0.000 1.054 299 V CA 1.017 63.336 62.300 0.032 0.000 1.161 299 V CB 0.534 32.364 31.823 0.012 0.000 0.916 299 V HN 1.104 nan 8.190 nan 0.000 0.490 300 T N 3.473 118.078 114.554 0.084 0.000 2.916 300 T HA 0.845 5.192 4.350 -0.006 0.000 0.292 300 T C -0.695 174.043 174.700 0.063 0.000 1.064 300 T CA -1.148 61.002 62.100 0.083 0.000 1.011 300 T CB 2.285 71.224 68.868 0.119 0.000 1.152 300 T HN 0.844 nan 8.240 nan 0.000 0.510 301 R N 0.889 121.404 120.500 0.025 0.000 2.808 301 R HA 0.747 5.084 4.340 -0.006 0.000 0.272 301 R C -1.181 175.129 176.300 0.017 0.000 0.995 301 R CA -1.199 54.871 56.100 -0.050 0.000 0.917 301 R CB 1.337 31.572 30.300 -0.109 0.000 1.217 301 R HN 0.565 nan 8.270 nan 0.000 0.471 302 L N 1.275 122.504 121.223 0.010 0.000 2.325 302 L HA 0.490 4.827 4.340 -0.006 0.000 0.279 302 L C -0.069 176.806 176.870 0.008 0.000 1.054 302 L CA -0.555 54.313 54.840 0.046 0.000 0.804 302 L CB 1.408 43.519 42.059 0.086 0.000 1.200 302 L HN 0.643 nan 8.230 nan 0.000 0.436 303 E N 1.189 121.396 120.200 0.011 0.000 2.293 303 E HA 0.717 5.063 4.350 -0.006 0.000 0.270 303 E C -0.392 176.209 176.600 0.001 0.000 0.879 303 E CA -0.661 55.739 56.400 -0.000 0.000 0.756 303 E CB 2.598 32.295 29.700 -0.004 0.000 1.208 303 E HN 0.790 nan 8.360 nan 0.000 0.428 304 G N 1.320 110.118 108.800 -0.003 0.000 2.462 304 G HA2 -0.050 3.906 3.960 -0.006 0.000 0.685 304 G HA3 -0.050 3.906 3.960 -0.006 0.000 0.685 304 G C -1.153 173.744 174.900 -0.004 0.000 1.295 304 G CA -0.959 44.139 45.100 -0.003 0.000 0.941 304 G HN 0.411 nan 8.290 nan 0.000 0.554 305 I N 0.929 121.496 120.570 -0.005 0.000 2.689 305 I HA 0.645 4.811 4.170 -0.006 0.000 0.299 305 I C 1.282 177.396 176.117 -0.006 0.000 1.059 305 I CA 0.004 61.301 61.300 -0.005 0.000 1.055 305 I CB 1.487 39.483 38.000 -0.006 0.000 1.243 305 I HN 2.137 nan 8.210 nan 0.000 0.425 306 G N 3.919 112.715 108.800 -0.006 0.000 2.634 306 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.309 306 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.309 306 G C 0.661 175.555 174.900 -0.010 0.000 1.265 306 G CA 0.348 45.443 45.100 -0.008 0.000 0.998 306 G HN 0.683 nan 8.290 nan 0.000 0.551 307 E N 0.944 121.137 120.200 -0.011 0.000 2.472 307 E HA 0.112 4.459 4.350 -0.006 0.000 0.200 307 E C 2.463 179.056 176.600 -0.012 0.000 1.046 307 E CA 1.142 57.534 56.400 -0.013 0.000 0.871 307 E CB -0.375 29.316 29.700 -0.014 0.000 0.806 307 E HN 0.845 nan 8.360 nan 0.000 0.533 308 A N 1.568 124.382 122.820 -0.010 0.000 2.251 308 A HA 0.008 4.325 4.320 -0.006 0.000 0.209 308 A C 1.251 178.831 177.584 -0.006 0.000 1.187 308 A CA 0.302 52.334 52.037 -0.009 0.000 0.823 308 A CB -0.540 18.455 19.000 -0.008 0.000 0.846 308 A HN 0.209 nan 8.150 nan 0.000 0.486 309 T N -0.158 114.394 114.554 -0.004 0.000 2.916 309 T HA 0.499 4.845 4.350 -0.006 0.000 0.303 309 T C -0.091 174.612 174.700 0.006 0.000 1.025 309 T CA -0.377 61.724 62.100 0.002 0.000 1.142 309 T CB 0.749 69.621 68.868 0.006 0.000 0.947 309 T HN 0.259 nan 8.240 nan 0.000 0.544 310 R N 1.587 122.094 120.500 0.012 0.000 2.795 310 R HA 0.762 5.099 4.340 -0.006 0.000 0.275 310 R C -0.549 175.770 176.300 0.032 0.000 0.981 310 R CA -1.219 54.890 56.100 0.016 0.000 0.917 310 R CB 1.331 31.636 30.300 0.008 0.000 1.202 310 R HN 0.882 nan 8.270 nan 0.000 0.469 311 A N 1.363 124.207 122.820 0.039 0.000 2.328 311 A HA 0.565 4.881 4.320 -0.006 0.000 0.284 311 A C 0.135 177.741 177.584 0.037 0.000 1.160 311 A CA -0.548 51.525 52.037 0.060 0.000 0.818 311 A CB 0.409 19.452 19.000 0.072 0.000 1.087 311 A HN 0.545 nan 8.150 nan 0.000 0.504 312 V N 0.570 120.504 119.914 0.033 0.000 2.680 312 V HA 0.770 4.886 4.120 -0.006 0.000 0.309 312 V C -2.776 173.328 176.094 0.016 0.000 1.052 312 V CA -2.566 59.744 62.300 0.017 0.000 0.908 312 V CB 1.787 33.614 31.823 0.006 0.000 1.001 312 V HN 0.753 nan 8.190 nan 0.000 0.431 313 P HA 0.179 nan 4.420 nan 0.000 0.271 313 P C 0.622 177.921 177.300 -0.002 0.000 1.216 313 P CA 0.348 63.453 63.100 0.008 0.000 0.776 313 P CB 1.307 33.010 31.700 0.005 0.000 0.881 314 T N -1.618 112.933 114.554 -0.005 0.000 3.037 314 T HA 0.271 4.617 4.350 -0.006 0.000 0.251 314 T C 1.324 176.016 174.700 -0.013 0.000 1.079 314 T CA 0.884 62.975 62.100 -0.015 0.000 1.067 314 T CB -0.491 68.362 68.868 -0.025 0.000 0.948 314 T HN 0.608 nan 8.240 nan 0.000 0.496 315 G N 0.997 109.792 108.800 -0.009 0.000 2.238 315 G HA2 -0.153 3.803 3.960 -0.006 0.000 0.217 315 G HA3 -0.153 3.803 3.960 -0.006 0.000 0.217 315 G C -0.338 174.556 174.900 -0.010 0.000 0.996 315 G CA -0.062 45.033 45.100 -0.009 0.000 0.632 315 G HN 0.572 nan 8.290 nan 0.000 0.503 316 D N 0.428 120.821 120.400 -0.011 0.000 2.329 316 D HA 0.596 5.232 4.640 -0.006 0.000 0.246 316 D C 0.759 177.054 176.300 -0.010 0.000 1.111 316 D CA 0.654 54.647 54.000 -0.012 0.000 0.941 316 D CB 2.048 42.839 40.800 -0.015 0.000 1.169 316 D HN 1.035 nan 8.370 nan 0.000 0.441 317 V N -2.231 117.675 119.914 -0.013 0.000 3.078 317 V HA 0.685 4.802 4.120 -0.006 0.000 0.311 317 V C -0.753 175.328 176.094 -0.022 0.000 1.138 317 V CA -0.907 61.384 62.300 -0.015 0.000 1.007 317 V CB 2.258 34.072 31.823 -0.014 0.000 1.045 317 V HN 0.531 nan 8.190 nan 0.000 0.432 318 E N 0.974 121.157 120.200 -0.028 0.000 2.256 318 E HA 0.477 4.824 4.350 -0.006 0.000 0.268 318 E C -1.807 174.765 176.600 -0.047 0.000 0.877 318 E CA -0.658 55.717 56.400 -0.043 0.000 0.757 318 E CB 2.130 31.796 29.700 -0.057 0.000 1.183 318 E HN 0.866 nan 8.360 nan 0.000 0.418 319 D N 3.570 123.942 120.400 -0.048 0.000 2.233 319 D HA 0.296 4.932 4.640 -0.006 0.000 0.240 319 D C -0.972 175.291 176.300 -0.061 0.000 1.074 319 D CA -0.362 53.611 54.000 -0.044 0.000 0.838 319 D CB 1.465 42.247 40.800 -0.030 0.000 1.124 319 D HN 0.220 nan 8.370 nan 0.000 0.475 320 L N 4.648 125.832 121.223 -0.065 0.000 2.345 320 L HA 0.449 4.786 4.340 -0.006 0.000 0.274 320 L C -2.680 174.172 176.870 -0.031 0.000 0.999 320 L CA -1.941 52.848 54.840 -0.085 0.000 0.849 320 L CB 1.693 43.663 42.059 -0.149 0.000 1.220 320 L HN 0.048 nan 8.230 nan 0.000 0.422 321 P HA 0.312 nan 4.420 nan 0.000 0.268 321 P C -1.063 176.271 177.300 0.056 0.000 1.204 321 P CA -0.165 62.948 63.100 0.022 0.000 0.768 321 P CB 0.432 32.148 31.700 0.027 0.000 0.842 322 C N -0.109 119.222 119.300 0.051 0.000 3.275 322 C HA 0.715 5.172 4.460 -0.006 0.000 0.345 322 C C 0.980 175.996 174.990 0.043 0.000 1.257 322 C CA -0.113 58.946 59.018 0.067 0.000 1.203 322 C CB 1.212 29.003 27.740 0.086 0.000 1.492 322 C HN 0.608 nan 8.230 nan 0.000 0.484 323 G N -0.372 108.455 108.800 0.045 0.000 3.228 323 G HA2 0.494 4.451 3.960 -0.006 0.000 0.245 323 G HA3 0.494 4.451 3.960 -0.006 0.000 0.245 323 G C -0.528 174.396 174.900 0.040 0.000 1.051 323 G CA 0.385 45.506 45.100 0.035 0.000 0.809 323 G HN 1.013 nan 8.290 nan 0.000 0.531 324 L N 1.116 122.365 121.223 0.043 0.000 2.470 324 L HA 0.698 5.034 4.340 -0.006 0.000 0.268 324 L C -1.393 175.497 176.870 0.035 0.000 0.964 324 L CA -0.797 54.076 54.840 0.055 0.000 0.839 324 L CB 2.533 44.617 42.059 0.042 0.000 1.276 324 L HN -0.159 nan 8.230 nan 0.000 0.403 325 V N 6.186 126.119 119.914 0.032 0.000 2.443 325 V HA 0.511 4.627 4.120 -0.006 0.000 0.293 325 V C -0.488 175.624 176.094 0.030 0.000 1.021 325 V CA -0.477 61.832 62.300 0.016 0.000 0.848 325 V CB 1.643 33.461 31.823 -0.008 0.000 0.998 325 V HN 0.564 nan 8.190 nan 0.000 0.424 326 L N 4.457 125.689 121.223 0.014 0.000 2.325 326 L HA 0.595 4.931 4.340 -0.006 0.000 0.281 326 L C 0.245 177.128 176.870 0.022 0.000 1.004 326 L CA -0.424 54.427 54.840 0.018 0.000 0.823 326 L CB 2.212 44.235 42.059 -0.059 0.000 1.236 326 L HN 0.714 nan 8.230 nan 0.000 0.415 327 S N 0.631 116.348 115.700 0.028 0.000 2.430 327 S HA 0.326 4.792 4.470 -0.006 0.000 0.289 327 S C 0.090 174.707 174.600 0.028 0.000 1.143 327 S CA -0.609 57.605 58.200 0.022 0.000 1.067 327 S CB 1.550 64.763 63.200 0.022 0.000 0.964 327 S HN 0.529 nan 8.310 nan 0.000 0.485 328 S N 3.211 118.928 115.700 0.027 0.000 2.078 328 S HA 0.344 4.811 4.470 -0.006 0.000 0.168 328 S C 0.285 174.872 174.600 -0.022 0.000 1.542 328 S CA -0.865 57.356 58.200 0.035 0.000 1.223 328 S CB -0.986 62.264 63.200 0.084 0.000 1.152 328 S HN 0.810 nan 8.310 nan 0.000 0.452 329 I N -0.077 120.438 120.570 -0.091 0.000 3.762 329 I HA 0.699 4.865 4.170 -0.006 0.000 0.333 329 I C 0.573 176.535 176.117 -0.258 0.000 1.566 329 I CA -0.424 60.802 61.300 -0.123 0.000 1.129 329 I CB -0.121 37.840 38.000 -0.064 0.000 1.218 329 I HN 0.528 nan 8.210 nan 0.000 0.456 330 G N 1.062 109.528 108.800 -0.557 0.000 2.566 330 G HA2 -0.090 3.867 3.960 -0.006 0.000 0.599 330 G HA3 -0.090 3.867 3.960 -0.006 0.000 0.599 330 G C -1.350 172.797 174.900 -1.254 0.000 1.292 330 G CA -0.595 43.994 45.100 -0.851 0.000 0.922 330 G HN 0.325 nan 8.290 nan 0.000 0.514 331 Y N -0.631 119.674 120.300 0.008 0.000 2.655 331 Y HA 0.829 5.376 4.550 -0.006 0.000 0.336 331 Y C 0.401 176.308 175.900 0.012 0.000 1.154 331 Y CA -1.041 57.087 58.100 0.047 0.000 1.055 331 Y CB 2.031 40.543 38.460 0.087 0.000 1.295 331 Y HN 0.671 nan 8.280 nan 0.000 0.465 332 K N 0.094 120.634 120.400 0.233 0.000 2.508 332 K HA 0.660 4.976 4.320 -0.006 0.000 0.260 332 K C -1.131 175.608 176.600 0.233 0.000 0.949 332 K CA -0.908 55.483 56.287 0.174 0.000 0.834 332 K CB 2.708 35.294 32.500 0.144 0.000 1.365 332 K HN 0.642 nan 8.250 nan 0.000 0.437 333 S N 0.762 116.616 115.700 0.257 0.000 2.632 333 S HA 0.317 4.783 4.470 -0.006 0.000 0.267 333 S C -0.191 174.610 174.600 0.336 0.000 1.276 333 S CA -0.546 57.833 58.200 0.297 0.000 0.998 333 S CB 0.943 64.300 63.200 0.262 0.000 0.953 333 S HN 0.413 nan 8.310 nan 0.000 0.547 334 R N 1.336 121.967 120.500 0.218 0.000 2.664 334 R HA 0.445 4.781 4.340 -0.006 0.000 0.286 334 R C -2.687 173.398 176.300 -0.358 0.000 0.967 334 R CA -2.223 53.849 56.100 -0.047 0.000 0.933 334 R CB 0.914 31.229 30.300 0.025 0.000 1.146 334 R HN 0.368 nan 8.270 nan 0.000 0.468 335 P HA 0.012 nan 4.420 nan 0.000 0.269 335 P C -0.104 176.977 177.300 -0.365 0.000 1.215 335 P CA 0.178 62.770 63.100 -0.847 0.000 0.780 335 P CB 0.900 32.142 31.700 -0.764 0.000 0.898 336 I N -0.598 119.802 120.570 -0.284 0.000 3.971 336 I HA 0.223 4.390 4.170 -0.006 0.000 0.303 336 I C 0.039 176.025 176.117 -0.217 0.000 1.233 336 I CA 0.515 61.612 61.300 -0.339 0.000 1.346 336 I CB 0.639 38.272 38.000 -0.613 0.000 1.273 336 I HN 0.290 nan 8.210 nan 0.000 0.448 337 D N -0.353 119.962 120.400 -0.141 0.000 2.663 337 D HA 0.159 4.796 4.640 -0.006 0.000 0.233 337 D C -2.317 173.955 176.300 -0.047 0.000 1.240 337 D CA -1.050 52.895 54.000 -0.092 0.000 0.774 337 D CB 1.952 42.697 40.800 -0.091 0.000 1.443 337 D HN -0.154 nan 8.370 nan 0.000 0.441 338 P HA -0.128 nan 4.420 nan 0.000 0.219 338 P C 1.148 178.450 177.300 0.004 0.000 1.146 338 P CA 0.868 63.961 63.100 -0.011 0.000 0.808 338 P CB 0.253 31.945 31.700 -0.013 0.000 0.779 339 S N -0.872 114.828 115.700 0.001 0.000 2.607 339 S HA 0.048 4.515 4.470 -0.006 0.000 0.224 339 S C 0.649 175.264 174.600 0.026 0.000 0.969 339 S CA -0.177 58.029 58.200 0.011 0.000 0.927 339 S CB -0.546 62.657 63.200 0.005 0.000 0.772 339 S HN -0.115 nan 8.310 nan 0.000 0.533 340 V N 4.328 124.264 119.914 0.038 0.000 2.357 340 V HA 0.454 4.570 4.120 -0.006 0.000 0.284 340 V C -2.192 173.969 176.094 0.112 0.000 1.018 340 V CA -2.146 60.198 62.300 0.074 0.000 0.841 340 V CB 1.337 33.215 31.823 0.093 0.000 0.991 340 V HN 0.300 nan 8.190 nan 0.000 0.437 341 P HA 0.192 nan 4.420 nan 0.000 0.268 341 P C -1.033 176.407 177.300 0.233 0.000 1.208 341 P CA 0.077 63.253 63.100 0.126 0.000 0.777 341 P CB 0.567 32.309 31.700 0.070 0.000 0.875 342 F N 1.132 121.101 119.950 0.031 0.000 2.588 342 F HA 0.289 4.810 4.527 -0.009 0.000 0.314 342 F C -1.396 174.421 175.800 0.027 0.000 1.134 342 F CA -1.023 57.001 58.000 0.041 0.000 0.961 342 F CB 1.831 40.864 39.000 0.054 0.000 1.239 342 F HN 0.115 nan 8.300 nan 0.000 0.448 343 D N 7.939 127.851 120.400 -0.813 0.000 2.412 343 D HA 0.366 5.002 4.640 -0.006 0.000 0.224 343 D C -1.875 173.912 176.300 -0.855 0.000 1.093 343 D CA -2.575 51.075 54.000 -0.584 0.000 0.850 343 D CB 1.920 42.513 40.800 -0.345 0.000 1.046 343 D HN 0.279 nan 8.370 nan 0.000 0.507 344 P HA -0.138 nan 4.420 nan 0.000 0.222 344 P C 1.132 178.359 177.300 -0.121 0.000 1.147 344 P CA 0.756 63.755 63.100 -0.168 0.000 0.790 344 P CB 0.677 32.408 31.700 0.052 0.000 0.780 345 K N 0.374 120.684 120.400 -0.150 0.000 1.991 345 K HA -0.005 4.312 4.320 -0.006 0.000 0.207 345 K C 2.184 178.723 176.600 -0.102 0.000 1.045 345 K CA 1.079 57.309 56.287 -0.096 0.000 0.937 345 K CB -0.533 31.916 32.500 -0.084 0.000 0.720 345 K HN 0.032 nan 8.250 nan 0.000 0.438 346 L N -0.215 120.921 121.223 -0.146 0.000 2.446 346 L HA 0.202 4.538 4.340 -0.006 0.000 0.219 346 L C 0.724 177.520 176.870 -0.123 0.000 1.116 346 L CA 0.329 55.096 54.840 -0.122 0.000 0.844 346 L CB 0.051 42.039 42.059 -0.118 0.000 0.970 346 L HN 0.609 nan 8.230 nan 0.000 0.457 347 G N 1.596 110.269 108.800 -0.212 0.000 2.333 347 G HA2 -0.182 3.775 3.960 -0.006 0.000 0.296 347 G HA3 -0.182 3.775 3.960 -0.006 0.000 0.296 347 G C -0.122 174.756 174.900 -0.036 0.000 1.059 347 G CA 0.394 45.430 45.100 -0.107 0.000 1.050 347 G HN 0.321 nan 8.290 nan 0.000 0.508 348 V N -3.674 116.115 119.914 -0.209 0.000 3.159 348 V HA 0.861 4.977 4.120 -0.006 0.000 0.308 348 V C 0.278 176.330 176.094 -0.071 0.000 1.190 348 V CA -1.294 60.971 62.300 -0.058 0.000 1.037 348 V CB 2.188 33.972 31.823 -0.064 0.000 1.060 348 V HN 0.664 nan 8.190 nan 0.000 0.437 349 V N 3.188 123.144 119.914 0.071 0.000 2.432 349 V HA 0.372 4.489 4.120 -0.006 0.000 0.271 349 V C -2.093 174.013 176.094 0.019 0.000 1.046 349 V CA -1.436 60.931 62.300 0.110 0.000 0.945 349 V CB 0.950 32.872 31.823 0.166 0.000 0.992 349 V HN 0.917 nan 8.190 nan 0.000 0.471 350 P HA 0.115 nan 4.420 nan 0.000 0.262 350 P C -0.767 176.526 177.300 -0.012 0.000 1.182 350 P CA 0.247 63.331 63.100 -0.028 0.000 0.761 350 P CB 0.188 31.868 31.700 -0.033 0.000 0.795 351 N N 1.073 119.763 118.700 -0.017 0.000 2.859 351 N HA 0.517 5.253 4.740 -0.006 0.000 0.250 351 N C -1.365 174.135 175.510 -0.016 0.000 1.341 351 N CA -0.948 52.093 53.050 -0.015 0.000 0.881 351 N CB 0.816 39.304 38.487 0.001 0.000 1.516 351 N HN 0.055 nan 8.380 nan 0.000 0.503 352 M N 2.051 121.639 119.600 -0.020 0.000 2.036 352 M HA 0.352 4.829 4.480 -0.006 0.000 0.337 352 M C -0.563 175.737 176.300 0.001 0.000 1.012 352 M CA 0.036 55.328 55.300 -0.013 0.000 0.962 352 M CB -0.439 32.148 32.600 -0.021 0.000 1.423 352 M HN 0.798 nan 8.290 nan 0.000 0.405 353 E N 3.132 123.339 120.200 0.011 0.000 2.440 353 E HA -0.229 4.118 4.350 -0.006 0.000 0.246 353 E C 0.863 177.496 176.600 0.056 0.000 1.165 353 E CA 1.310 57.726 56.400 0.027 0.000 0.726 353 E CB -1.966 27.747 29.700 0.022 0.000 1.271 353 E HN 1.224 nan 8.360 nan 0.000 0.397 354 G N -0.363 108.471 108.800 0.056 0.000 2.213 354 G HA2 -0.337 3.620 3.960 -0.006 0.000 0.236 354 G HA3 -0.337 3.620 3.960 -0.006 0.000 0.236 354 G C 0.283 175.244 174.900 0.103 0.000 0.991 354 G CA 0.214 45.380 45.100 0.109 0.000 0.629 354 G HN 0.249 nan 8.290 nan 0.000 0.517 355 R N 0.748 121.246 120.500 -0.004 0.000 2.234 355 R HA 0.463 4.799 4.340 -0.006 0.000 0.324 355 R C 0.310 176.518 176.300 -0.153 0.000 1.054 355 R CA -0.441 55.535 56.100 -0.207 0.000 0.912 355 R CB 1.674 31.864 30.300 -0.183 0.000 1.030 355 R HN 0.104 nan 8.270 nan 0.000 0.455 356 V N 4.544 124.350 119.914 -0.181 0.000 2.585 356 V HA -0.036 4.081 4.120 -0.006 0.000 0.296 356 V C 0.807 176.855 176.094 -0.076 0.000 1.035 356 V CA -0.196 62.056 62.300 -0.081 0.000 1.084 356 V CB 1.215 33.013 31.823 -0.042 0.000 0.953 356 V HN 0.474 nan 8.190 nan 0.000 0.483 357 V N 6.219 126.108 119.914 -0.041 0.000 2.506 357 V HA 0.006 4.122 4.120 -0.006 0.000 0.296 357 V C 0.893 176.970 176.094 -0.029 0.000 1.004 357 V CA 0.619 62.898 62.300 -0.035 0.000 1.150 357 V CB -0.405 31.405 31.823 -0.022 0.000 0.911 357 V HN 1.109 nan 8.190 nan 0.000 0.476 358 D N 2.576 122.955 120.400 -0.034 0.000 2.981 358 D HA -0.144 4.493 4.640 -0.006 0.000 0.223 358 D C -0.190 176.096 176.300 -0.024 0.000 1.151 358 D CA 0.985 54.971 54.000 -0.024 0.000 0.827 358 D CB -0.895 39.898 40.800 -0.012 0.000 1.101 358 D HN 0.455 nan 8.370 nan 0.000 0.426 359 V N 0.189 120.076 119.914 -0.044 0.000 2.383 359 V HA 0.261 4.377 4.120 -0.006 0.000 0.264 359 V C -2.172 173.881 176.094 -0.068 0.000 1.001 359 V CA -1.342 60.934 62.300 -0.039 0.000 0.828 359 V CB 1.700 33.509 31.823 -0.024 0.000 1.069 359 V HN -0.157 nan 8.190 nan 0.000 0.451 360 P HA 0.224 nan 4.420 nan 0.000 0.262 360 P C 1.170 178.462 177.300 -0.013 0.000 1.182 360 P CA 1.690 64.767 63.100 -0.038 0.000 0.761 360 P CB 0.652 32.358 31.700 0.009 0.000 0.795 361 G N 1.564 110.357 108.800 -0.011 0.000 2.199 361 G HA2 -0.237 3.720 3.960 -0.006 0.000 0.254 361 G HA3 -0.237 3.720 3.960 -0.006 0.000 0.254 361 G C -0.334 174.653 174.900 0.145 0.000 0.982 361 G CA -0.172 45.015 45.100 0.145 0.000 0.632 361 G HN 0.576 nan 8.290 nan 0.000 0.529 362 L N 0.877 122.045 121.223 -0.091 0.000 2.313 362 L HA 0.881 5.217 4.340 -0.006 0.000 0.283 362 L C -0.467 176.271 176.870 -0.220 0.000 1.013 362 L CA -1.630 53.200 54.840 -0.018 0.000 0.816 362 L CB 0.928 42.981 42.059 -0.011 0.000 1.236 362 L HN 0.146 nan 8.230 nan 0.000 0.419 363 Y N 2.783 123.114 120.300 0.051 0.000 2.698 363 Y HA 0.759 5.294 4.550 -0.026 0.000 0.332 363 Y C 0.031 175.961 175.900 0.049 0.000 1.119 363 Y CA -0.684 57.443 58.100 0.045 0.000 1.109 363 Y CB 1.770 40.256 38.460 0.043 0.000 1.308 363 Y HN 0.775 nan 8.280 nan 0.000 0.499 364 C N -0.437 118.993 119.300 0.217 0.000 3.239 364 C HA 0.938 5.395 4.460 -0.006 0.000 0.317 364 C C -0.777 174.276 174.990 0.104 0.000 1.310 364 C CA -0.967 58.129 59.018 0.130 0.000 1.371 364 C CB 1.074 28.863 27.740 0.083 0.000 1.714 364 C HN 0.990 nan 8.230 nan 0.000 0.473 365 S N 0.596 116.338 115.700 0.070 0.000 2.579 365 S HA 0.958 5.425 4.470 -0.006 0.000 0.272 365 S C 0.033 174.665 174.600 0.054 0.000 1.141 365 S CA 0.585 58.821 58.200 0.060 0.000 0.843 365 S CB 1.028 64.262 63.200 0.057 0.000 1.122 365 S HN 3.154 nan 8.310 nan 0.000 0.468 366 G N 1.079 109.924 108.800 0.074 0.000 2.542 366 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.235 366 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.235 366 G C 0.221 175.268 174.900 0.245 0.000 1.286 366 G CA 0.296 45.468 45.100 0.120 0.000 0.904 366 G HN 0.949 nan 8.290 nan 0.000 0.577 367 W N -0.321 120.969 121.300 -0.017 0.000 2.350 367 W HA 0.092 4.743 4.660 -0.014 0.000 0.289 367 W C 2.846 179.335 176.519 -0.050 0.000 1.215 367 W CA 1.536 58.872 57.345 -0.016 0.000 1.236 367 W CB -1.162 28.298 29.460 0.000 0.000 1.130 367 W HN 0.509 nan 8.180 nan 0.000 0.541 368 V N 0.495 120.466 119.914 0.096 0.000 2.970 368 V HA -0.188 3.929 4.120 -0.006 0.000 0.260 368 V C 2.287 178.374 176.094 -0.012 0.000 1.100 368 V CA 2.036 64.297 62.300 -0.065 0.000 1.122 368 V CB -0.339 31.245 31.823 -0.399 0.000 0.721 368 V HN 0.130 nan 8.190 nan 0.000 0.483 369 K N -0.644 119.774 120.400 0.030 0.000 2.099 369 K HA 0.001 4.318 4.320 -0.006 0.000 0.203 369 K C 2.066 178.680 176.600 0.024 0.000 1.047 369 K CA 0.592 56.898 56.287 0.032 0.000 0.963 369 K CB 0.050 32.580 32.500 0.050 0.000 0.759 369 K HN 0.245 nan 8.250 nan 0.000 0.451 370 R N -0.134 120.389 120.500 0.037 0.000 2.335 370 R HA 0.224 4.561 4.340 -0.006 0.000 0.210 370 R C 0.251 176.530 176.300 -0.035 0.000 0.892 370 R CA 0.705 56.810 56.100 0.008 0.000 1.048 370 R CB 1.132 31.451 30.300 0.031 0.000 1.067 370 R HN 0.418 nan 8.270 nan 0.000 0.524 371 G N 1.733 110.501 108.800 -0.053 0.000 2.570 371 G HA2 -0.134 3.822 3.960 -0.006 0.000 0.686 371 G HA3 -0.134 3.822 3.960 -0.006 0.000 0.686 371 G C -2.706 171.969 174.900 -0.375 0.000 1.257 371 G CA -1.004 44.010 45.100 -0.142 0.000 0.846 371 G HN -0.135 nan 8.290 nan 0.000 0.627 372 P HA 0.149 nan 4.420 nan 0.000 0.254 372 P C 1.241 177.812 177.300 -1.215 0.000 1.631 372 P CA 1.103 63.337 63.100 -1.444 0.000 0.861 372 P CB -0.348 30.827 31.700 -0.874 0.000 1.663 373 T N -5.276 108.904 114.554 -0.623 0.000 3.014 373 T HA 0.250 4.596 4.350 -0.006 0.000 0.250 373 T C 1.051 175.764 174.700 0.023 0.000 1.060 373 T CA -0.018 61.943 62.100 -0.232 0.000 1.040 373 T CB -0.068 68.728 68.868 -0.121 0.000 0.971 373 T HN 0.086 nan 8.240 nan 0.000 0.497 374 G N 1.777 110.701 108.800 0.206 0.000 2.477 374 G HA2 0.561 4.518 3.960 -0.006 0.000 0.304 374 G HA3 0.561 4.518 3.960 -0.006 0.000 0.304 374 G C 0.085 175.226 174.900 0.403 0.000 1.175 374 G CA -0.333 44.946 45.100 0.299 0.000 0.907 374 G HN 0.513 nan 8.290 nan 0.000 0.509 375 V N -0.278 119.774 119.914 0.229 0.000 3.441 375 V HA 0.350 4.466 4.120 -0.006 0.000 0.300 375 V C 1.726 177.896 176.094 0.126 0.000 1.062 375 V CA -0.379 62.027 62.300 0.177 0.000 1.064 375 V CB 0.535 32.426 31.823 0.114 0.000 1.197 375 V HN 0.691 nan 8.190 nan 0.000 0.451 376 I N 0.831 121.451 120.570 0.084 0.000 2.226 376 I HA -0.206 3.961 4.170 -0.006 0.000 0.245 376 I C 2.770 178.914 176.117 0.044 0.000 1.100 376 I CA 2.149 63.497 61.300 0.081 0.000 1.374 376 I CB -0.569 37.492 38.000 0.101 0.000 1.057 376 I HN 1.033 nan 8.210 nan 0.000 0.413 377 T N -2.720 111.838 114.554 0.007 0.000 2.833 377 T HA -0.156 4.191 4.350 -0.006 0.000 0.269 377 T C 1.790 176.431 174.700 -0.097 0.000 1.054 377 T CA 1.809 63.867 62.100 -0.071 0.000 1.135 377 T CB -0.772 68.072 68.868 -0.041 0.000 0.869 377 T HN 0.227 nan 8.240 nan 0.000 0.466 378 T N 1.937 116.479 114.554 -0.020 0.000 2.777 378 T HA -0.063 4.284 4.350 -0.006 0.000 0.266 378 T C 2.245 176.929 174.700 -0.025 0.000 1.040 378 T CA 1.755 63.853 62.100 -0.004 0.000 1.141 378 T CB -0.827 68.081 68.868 0.067 0.000 0.868 378 T HN 0.510 nan 8.240 nan 0.000 0.444 379 T N 2.235 116.797 114.554 0.013 0.000 2.746 379 T HA -0.053 4.293 4.350 -0.006 0.000 0.267 379 T C 1.944 176.563 174.700 -0.136 0.000 1.039 379 T CA 1.211 63.315 62.100 0.007 0.000 1.142 379 T CB -0.314 68.579 68.868 0.041 0.000 0.866 379 T HN 0.316 nan 8.240 nan 0.000 0.444 380 M N 1.543 120.945 119.600 -0.330 0.000 2.067 380 M HA -0.169 4.307 4.480 -0.006 0.000 0.260 380 M C 2.577 178.245 176.300 -1.054 0.000 1.069 380 M CA 2.197 56.936 55.300 -0.935 0.000 1.117 380 M CB -0.530 31.291 32.600 -1.299 0.000 1.334 380 M HN 0.405 nan 8.290 nan 0.000 0.407 381 T N -2.543 111.639 114.554 -0.620 0.000 2.833 381 T HA -0.190 4.156 4.350 -0.006 0.000 0.269 381 T C 1.331 175.907 174.700 -0.206 0.000 1.054 381 T CA 1.790 63.669 62.100 -0.369 0.000 1.135 381 T CB -0.769 68.022 68.868 -0.129 0.000 0.869 381 T HN 0.582 nan 8.240 nan 0.000 0.466 382 D N 1.277 121.579 120.400 -0.164 0.000 2.149 382 D HA -0.052 4.585 4.640 -0.006 0.000 0.201 382 D C 2.221 178.483 176.300 -0.062 0.000 0.972 382 D CA 1.141 55.102 54.000 -0.066 0.000 0.835 382 D CB -0.339 40.450 40.800 -0.017 0.000 0.966 382 D HN 0.409 nan 8.370 nan 0.000 0.476 383 S N -0.548 115.077 115.700 -0.124 0.000 2.383 383 S HA -0.072 4.394 4.470 -0.006 0.000 0.227 383 S C 1.567 176.187 174.600 0.035 0.000 1.026 383 S CA 0.445 58.624 58.200 -0.036 0.000 0.981 383 S CB -0.390 62.814 63.200 0.006 0.000 0.818 383 S HN 0.277 nan 8.310 nan 0.000 0.472 384 F N 1.843 121.733 119.950 -0.100 0.000 2.216 384 F HA 0.055 4.555 4.527 -0.044 0.000 0.300 384 F C 1.957 177.540 175.800 -0.362 0.000 1.085 384 F CA -0.100 57.734 58.000 -0.275 0.000 1.326 384 F CB -1.232 37.702 39.000 -0.110 0.000 1.027 384 F HN 0.160 nan 8.300 nan 0.000 0.497 385 L N -0.830 120.394 121.223 0.001 0.000 2.017 385 L HA -0.228 4.109 4.340 -0.006 0.000 0.208 385 L C 2.388 179.229 176.870 -0.048 0.000 1.073 385 L CA 1.739 56.562 54.840 -0.028 0.000 0.745 385 L CB -1.211 40.849 42.059 0.002 0.000 0.894 385 L HN 0.092 nan 8.230 nan 0.000 0.432 386 T N -0.299 114.241 114.554 -0.023 0.000 2.684 386 T HA -0.149 4.197 4.350 -0.006 0.000 0.267 386 T C 1.789 176.446 174.700 -0.072 0.000 1.036 386 T CA 1.438 63.541 62.100 0.005 0.000 1.148 386 T CB -0.555 68.339 68.868 0.043 0.000 0.863 386 T HN 0.576 nan 8.240 nan 0.000 0.436 387 G N 0.705 109.416 108.800 -0.149 0.000 2.442 387 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.219 387 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.219 387 G C 1.510 176.314 174.900 -0.160 0.000 1.141 387 G CA 0.608 45.599 45.100 -0.180 0.000 0.763 387 G HN 0.485 nan 8.290 nan 0.000 0.554 388 Q N -0.386 119.261 119.800 -0.255 0.000 2.079 388 Q HA 0.044 4.380 4.340 -0.006 0.000 0.200 388 Q C 2.614 178.613 176.000 -0.001 0.000 0.974 388 Q CA 0.890 56.660 55.803 -0.055 0.000 0.840 388 Q CB -0.141 28.555 28.738 -0.071 0.000 0.898 388 Q HN 0.522 nan 8.270 nan 0.000 0.430 389 I N 0.533 121.101 120.570 -0.004 0.000 2.252 389 I HA -0.273 3.894 4.170 -0.006 0.000 0.245 389 I C 2.352 178.498 176.117 0.048 0.000 1.102 389 I CA 0.744 62.073 61.300 0.049 0.000 1.385 389 I CB -0.179 37.879 38.000 0.097 0.000 1.064 389 I HN 0.237 nan 8.210 nan 0.000 0.414 390 L N 0.638 121.808 121.223 -0.088 0.000 2.012 390 L HA -0.247 4.089 4.340 -0.006 0.000 0.210 390 L C 2.488 179.315 176.870 -0.072 0.000 1.073 390 L CA 1.677 56.334 54.840 -0.305 0.000 0.748 390 L CB -0.163 41.526 42.059 -0.616 0.000 0.891 390 L HN 0.201 nan 8.230 nan 0.000 0.431 391 L N -0.617 120.610 121.223 0.005 0.000 2.131 391 L HA -0.220 4.116 4.340 -0.006 0.000 0.210 391 L C 2.582 179.515 176.870 0.105 0.000 1.092 391 L CA 1.032 55.924 54.840 0.086 0.000 0.759 391 L CB -0.453 41.694 42.059 0.147 0.000 0.903 391 L HN 0.418 nan 8.230 nan 0.000 0.435 392 Q N 0.350 120.203 119.800 0.088 0.000 2.123 392 Q HA -0.186 4.150 4.340 -0.006 0.000 0.199 392 Q C 1.663 177.759 176.000 0.159 0.000 0.966 392 Q CA 1.639 57.504 55.803 0.103 0.000 0.845 392 Q CB -0.032 28.749 28.738 0.071 0.000 0.907 392 Q HN 0.362 nan 8.270 nan 0.000 0.439 393 D N 0.152 120.642 120.400 0.150 0.000 2.117 393 D HA -0.155 4.482 4.640 -0.006 0.000 0.197 393 D C 1.875 178.353 176.300 0.296 0.000 0.987 393 D CA 0.975 55.123 54.000 0.246 0.000 0.829 393 D CB -0.261 40.666 40.800 0.212 0.000 0.961 393 D HN 0.334 nan 8.370 nan 0.000 0.460 394 L N 0.857 122.183 121.223 0.171 0.000 2.017 394 L HA -0.189 4.148 4.340 -0.006 0.000 0.208 394 L C 2.305 179.241 176.870 0.110 0.000 1.073 394 L CA 1.552 56.459 54.840 0.111 0.000 0.745 394 L CB -0.128 41.965 42.059 0.058 0.000 0.894 394 L HN -0.068 nan 8.230 nan 0.000 0.432 395 K N 0.060 120.540 120.400 0.132 0.000 2.148 395 K HA -0.133 4.184 4.320 -0.006 0.000 0.204 395 K C 1.659 178.304 176.600 0.074 0.000 1.050 395 K CA 1.272 57.622 56.287 0.104 0.000 0.942 395 K CB -0.129 32.429 32.500 0.097 0.000 0.724 395 K HN 0.421 nan 8.250 nan 0.000 0.446 396 A N 0.357 123.248 122.820 0.118 0.000 2.238 396 A HA 0.219 4.535 4.320 -0.006 0.000 0.208 396 A C 1.214 178.674 177.584 -0.207 0.000 1.177 396 A CA 0.634 52.685 52.037 0.023 0.000 0.804 396 A CB -0.418 18.734 19.000 0.253 0.000 0.823 396 A HN 0.573 nan 8.150 nan 0.000 0.482 397 G N -1.147 107.597 108.800 -0.093 0.000 2.182 397 G HA2 -0.282 3.674 3.960 -0.006 0.000 0.248 397 G HA3 -0.282 3.674 3.960 -0.006 0.000 0.248 397 G C 0.238 175.032 174.900 -0.177 0.000 1.042 397 G CA 0.715 45.744 45.100 -0.118 0.000 0.775 397 G HN 0.748 nan 8.290 nan 0.000 0.501 398 H N -0.982 118.127 119.070 0.064 0.000 2.544 398 H HA 0.414 4.972 4.556 0.004 0.000 0.269 398 H C 1.833 177.214 175.328 0.088 0.000 0.970 398 H CA 0.521 56.612 56.048 0.072 0.000 1.219 398 H CB 0.289 30.101 29.762 0.082 0.000 1.421 398 H HN 0.493 nan 8.280 nan 0.000 0.555 399 L N 0.855 122.198 121.223 0.200 0.000 2.448 399 L HA 0.337 4.674 4.340 -0.006 0.000 0.258 399 L C -1.840 175.127 176.870 0.161 0.000 1.104 399 L CA -2.404 52.552 54.840 0.194 0.000 0.800 399 L CB 0.248 42.437 42.059 0.216 0.000 1.241 399 L HN -0.064 nan 8.230 nan 0.000 0.472 400 P HA 0.013 nan 4.420 nan 0.000 0.266 400 P C -0.762 176.656 177.300 0.198 0.000 1.195 400 P CA 0.143 63.337 63.100 0.156 0.000 0.768 400 P CB 0.678 32.448 31.700 0.117 0.000 0.838 401 S N 1.428 117.197 115.700 0.115 0.000 2.617 401 S HA 0.705 5.171 4.470 -0.006 0.000 0.283 401 S C 0.169 174.839 174.600 0.117 0.000 1.189 401 S CA 0.629 58.887 58.200 0.097 0.000 1.036 401 S CB 0.047 63.274 63.200 0.044 0.000 1.014 401 S HN 0.880 nan 8.310 nan 0.000 0.522 402 G N 4.464 113.340 108.800 0.127 0.000 2.631 402 G HA2 -0.117 3.839 3.960 -0.006 0.000 0.504 402 G HA3 -0.117 3.839 3.960 -0.006 0.000 0.504 402 G C -2.241 172.779 174.900 0.200 0.000 1.306 402 G CA -0.432 44.736 45.100 0.113 0.000 0.897 402 G HN 0.563 nan 8.290 nan 0.000 0.520 403 P HA -0.165 nan 4.420 nan 0.000 0.210 403 P C 0.736 178.028 177.300 -0.013 0.000 1.151 403 P CA 1.844 64.984 63.100 0.066 0.000 0.949 403 P CB -0.122 31.577 31.700 -0.002 0.000 0.786 404 R N -3.011 117.376 120.500 -0.189 0.000 1.430 404 R HA -0.109 4.228 4.340 -0.006 0.000 0.404 404 R C -1.956 174.192 176.300 -0.252 0.000 1.314 404 R CA 0.669 56.556 56.100 -0.354 0.000 1.171 404 R CB -2.190 27.664 30.300 -0.742 0.000 3.410 404 R HN 0.309 nan 8.270 nan 0.000 0.488 405 P HA -0.087 nan 4.420 nan 0.000 0.225 405 P C 1.043 178.198 177.300 -0.240 0.000 1.156 405 P CA 1.633 64.621 63.100 -0.186 0.000 0.787 405 P CB 0.321 31.946 31.700 -0.125 0.000 0.802 406 G N 1.106 109.610 108.800 -0.492 0.000 2.547 406 G HA2 -0.347 3.610 3.960 -0.006 0.000 0.271 406 G HA3 -0.347 3.610 3.960 -0.006 0.000 0.271 406 G C 1.167 175.830 174.900 -0.395 0.000 1.209 406 G CA 1.062 45.700 45.100 -0.770 0.000 0.959 406 G HN 0.377 nan 8.290 nan 0.000 0.563 407 S N 0.147 115.775 115.700 -0.119 0.000 2.419 407 S HA 0.161 4.627 4.470 -0.006 0.000 0.233 407 S C 2.677 177.261 174.600 -0.027 0.000 1.016 407 S CA 2.125 60.317 58.200 -0.014 0.000 0.974 407 S CB -0.598 62.620 63.200 0.030 0.000 0.786 407 S HN 2.144 nan 8.310 nan 0.000 0.492 408 A N 1.342 124.148 122.820 -0.024 0.000 1.948 408 A HA -0.021 4.295 4.320 -0.006 0.000 0.220 408 A C 1.929 179.530 177.584 0.028 0.000 1.177 408 A CA 1.657 53.695 52.037 0.002 0.000 0.636 408 A CB -1.026 17.975 19.000 0.001 0.000 0.815 408 A HN 0.623 nan 8.150 nan 0.000 0.449 409 F N 0.507 120.390 119.950 -0.112 0.000 2.128 409 F HA -0.068 4.455 4.527 -0.007 0.000 0.295 409 F C 1.942 177.695 175.800 -0.078 0.000 1.100 409 F CA 1.155 59.095 58.000 -0.100 0.000 1.260 409 F CB -0.126 38.795 39.000 -0.131 0.000 1.009 409 F HN 0.117 nan 8.300 nan 0.000 0.476 410 I N 0.928 121.425 120.570 -0.122 0.000 2.179 410 I HA -0.269 3.897 4.170 -0.006 0.000 0.242 410 I C 2.234 178.232 176.117 -0.198 0.000 1.088 410 I CA 1.464 62.651 61.300 -0.187 0.000 1.357 410 I CB -1.447 36.560 38.000 0.012 0.000 1.051 410 I HN 0.205 nan 8.210 nan 0.000 0.409 411 K N 0.725 121.045 120.400 -0.133 0.000 2.147 411 K HA -0.085 4.232 4.320 -0.006 0.000 0.205 411 K C 2.105 178.637 176.600 -0.113 0.000 1.049 411 K CA 1.344 57.577 56.287 -0.090 0.000 0.936 411 K CB -0.152 32.330 32.500 -0.030 0.000 0.722 411 K HN 0.296 nan 8.250 nan 0.000 0.446 412 A N 0.947 123.670 122.820 -0.162 0.000 2.067 412 A HA -0.068 4.248 4.320 -0.006 0.000 0.219 412 A C 1.959 179.419 177.584 -0.207 0.000 1.158 412 A CA 1.024 52.963 52.037 -0.164 0.000 0.661 412 A CB -0.306 18.597 19.000 -0.161 0.000 0.801 412 A HN 0.147 nan 8.150 nan 0.000 0.452 413 L N -1.116 119.932 121.223 -0.291 0.000 2.127 413 L HA 0.000 4.337 4.340 -0.006 0.000 0.203 413 L C 2.376 179.155 176.870 -0.152 0.000 1.080 413 L CA 0.577 55.259 54.840 -0.264 0.000 0.768 413 L CB -0.370 41.476 42.059 -0.355 0.000 0.924 413 L HN 0.341 nan 8.230 nan 0.000 0.444 414 L N -0.561 120.587 121.223 -0.125 0.000 2.093 414 L HA -0.181 4.156 4.340 -0.006 0.000 0.208 414 L C 2.149 178.996 176.870 -0.038 0.000 1.085 414 L CA 0.811 55.618 54.840 -0.055 0.000 0.755 414 L CB -0.561 41.495 42.059 -0.007 0.000 0.904 414 L HN 0.232 nan 8.230 nan 0.000 0.435 415 D N -0.100 120.264 120.400 -0.060 0.000 2.104 415 D HA -0.160 4.476 4.640 -0.006 0.000 0.194 415 D C 2.400 178.660 176.300 -0.067 0.000 0.994 415 D CA 1.562 55.521 54.000 -0.068 0.000 0.830 415 D CB -0.037 40.714 40.800 -0.081 0.000 0.959 415 D HN 0.134 nan 8.370 nan 0.000 0.452 416 S N 0.022 115.678 115.700 -0.073 0.000 2.383 416 S HA -0.064 4.403 4.470 -0.006 0.000 0.227 416 S C 1.818 176.389 174.600 -0.048 0.000 1.026 416 S CA 0.631 58.793 58.200 -0.063 0.000 0.981 416 S CB 0.012 63.170 63.200 -0.070 0.000 0.818 416 S HN 0.219 nan 8.310 nan 0.000 0.472 417 R N 0.445 120.918 120.500 -0.045 0.000 2.316 417 R HA 0.104 4.441 4.340 -0.006 0.000 0.202 417 R C 1.384 177.679 176.300 -0.007 0.000 1.029 417 R CA 0.514 56.596 56.100 -0.029 0.000 1.018 417 R CB -0.183 30.098 30.300 -0.032 0.000 0.888 417 R HN 0.475 nan 8.270 nan 0.000 0.471 418 G N 0.449 109.247 108.800 -0.004 0.000 2.147 418 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.244 418 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.244 418 G C -0.112 174.831 174.900 0.071 0.000 1.005 418 G CA -0.014 45.099 45.100 0.021 0.000 0.713 418 G HN 0.147 nan 8.290 nan 0.000 0.515 419 V N 0.596 120.557 119.914 0.079 0.000 2.370 419 V HA 0.593 4.709 4.120 -0.006 0.000 0.279 419 V C 0.011 176.250 176.094 0.241 0.000 1.029 419 V CA -0.757 61.624 62.300 0.135 0.000 0.870 419 V CB 1.374 33.250 31.823 0.089 0.000 0.984 419 V HN 0.367 nan 8.190 nan 0.000 0.451 420 W N 10.162 131.511 121.300 0.082 0.000 2.299 420 W HA 0.556 5.212 4.660 -0.007 0.000 0.319 420 W C -2.551 174.105 176.519 0.229 0.000 1.008 420 W CA -3.376 54.036 57.345 0.112 0.000 1.384 420 W CB 0.973 30.458 29.460 0.042 0.000 1.220 420 W HN 0.369 nan 8.180 nan 0.000 0.402 421 P HA 0.057 nan 4.420 nan 0.000 0.272 421 P C -0.580 176.877 177.300 0.261 0.000 1.223 421 P CA -0.024 63.265 63.100 0.316 0.000 0.784 421 P CB 1.458 33.386 31.700 0.380 0.000 0.923 422 V N 2.729 122.676 119.914 0.056 0.000 2.408 422 V HA 0.109 4.226 4.120 -0.006 0.000 0.267 422 V C 1.207 177.379 176.094 0.129 0.000 1.047 422 V CA 0.062 62.358 62.300 -0.006 0.000 0.937 422 V CB 0.226 32.010 31.823 -0.065 0.000 0.999 422 V HN 0.745 nan 8.190 nan 0.000 0.472 423 S N 4.597 120.408 115.700 0.185 0.000 2.655 423 S HA 0.326 4.792 4.470 -0.006 0.000 0.265 423 S C 0.849 175.678 174.600 0.381 0.000 1.240 423 S CA -0.287 58.035 58.200 0.203 0.000 0.986 423 S CB 0.602 63.900 63.200 0.164 0.000 0.985 423 S HN 0.486 nan 8.310 nan 0.000 0.562 424 F N 1.702 121.802 119.950 0.249 0.000 2.216 424 F HA -0.064 4.461 4.527 -0.003 0.000 0.300 424 F C 2.762 178.660 175.800 0.163 0.000 1.085 424 F CA 1.815 59.932 58.000 0.196 0.000 1.326 424 F CB -0.594 38.483 39.000 0.127 0.000 1.027 424 F HN 0.761 nan 8.300 nan 0.000 0.497 425 S N -0.844 114.991 115.700 0.224 0.000 2.402 425 S HA -0.178 4.288 4.470 -0.006 0.000 0.229 425 S C 1.743 176.346 174.600 0.005 0.000 1.021 425 S CA 1.277 59.533 58.200 0.093 0.000 0.974 425 S CB -0.609 62.661 63.200 0.117 0.000 0.800 425 S HN 0.353 nan 8.310 nan 0.000 0.484 426 D N 1.186 121.620 120.400 0.057 0.000 2.097 426 D HA -0.114 4.523 4.640 -0.006 0.000 0.195 426 D C 1.585 177.846 176.300 -0.066 0.000 0.989 426 D CA 1.248 55.257 54.000 0.015 0.000 0.827 426 D CB -0.621 40.207 40.800 0.048 0.000 0.966 426 D HN 0.692 nan 8.370 nan 0.000 0.456 427 W N 2.246 123.395 121.300 -0.250 0.000 2.338 427 W HA -0.177 4.481 4.660 -0.003 0.000 0.304 427 W C 1.475 177.759 176.519 -0.392 0.000 1.212 427 W CA 0.965 58.076 57.345 -0.390 0.000 1.264 427 W CB 0.044 29.100 29.460 -0.673 0.000 1.142 427 W HN -0.059 nan 8.180 nan 0.000 0.512 428 E N 0.855 120.582 120.200 -0.788 0.000 2.118 428 E HA -0.288 4.059 4.350 -0.006 0.000 0.195 428 E C 2.026 178.296 176.600 -0.550 0.000 0.992 428 E CA 1.675 57.621 56.400 -0.756 0.000 0.804 428 E CB -0.561 28.921 29.700 -0.363 0.000 0.741 428 E HN 0.421 nan 8.360 nan 0.000 0.458 429 K N 0.900 121.084 120.400 -0.361 0.000 2.057 429 K HA -0.170 4.147 4.320 -0.006 0.000 0.207 429 K C 2.280 178.701 176.600 -0.298 0.000 1.049 429 K CA 0.882 57.018 56.287 -0.252 0.000 0.931 429 K CB -0.103 32.311 32.500 -0.143 0.000 0.714 429 K HN 0.031 nan 8.250 nan 0.000 0.440 430 L N 1.692 122.702 121.223 -0.355 0.000 2.109 430 L HA -0.113 4.223 4.340 -0.006 0.000 0.207 430 L C 1.793 178.379 176.870 -0.472 0.000 1.086 430 L CA 2.023 56.679 54.840 -0.306 0.000 0.760 430 L CB -0.619 41.345 42.059 -0.158 0.000 0.910 430 L HN 0.240 nan 8.230 nan 0.000 0.437 431 D N -0.347 119.494 120.400 -0.932 0.000 2.104 431 D HA -0.213 4.423 4.640 -0.006 0.000 0.194 431 D C 2.140 178.166 176.300 -0.456 0.000 0.994 431 D CA 1.580 55.022 54.000 -0.929 0.000 0.830 431 D CB -0.039 39.953 40.800 -1.347 0.000 0.959 431 D HN 0.425 nan 8.370 nan 0.000 0.452 432 A N -0.016 122.565 122.820 -0.397 0.000 1.933 432 A HA -0.181 4.136 4.320 -0.006 0.000 0.218 432 A C 2.176 179.652 177.584 -0.181 0.000 1.175 432 A CA 1.991 53.885 52.037 -0.239 0.000 0.628 432 A CB -0.799 18.079 19.000 -0.203 0.000 0.814 432 A HN 0.303 nan 8.150 nan 0.000 0.444 433 E N 0.380 120.470 120.200 -0.184 0.000 2.072 433 E HA -0.165 4.181 4.350 -0.006 0.000 0.191 433 E C 1.880 178.413 176.600 -0.111 0.000 0.985 433 E CA 1.762 58.085 56.400 -0.128 0.000 0.801 433 E CB -0.300 29.332 29.700 -0.112 0.000 0.750 433 E HN 0.713 nan 8.360 nan 0.000 0.452 434 E N -0.495 119.626 120.200 -0.131 0.000 2.110 434 E HA -0.142 4.204 4.350 -0.006 0.000 0.193 434 E C 2.135 178.686 176.600 -0.081 0.000 0.988 434 E CA 1.313 57.660 56.400 -0.089 0.000 0.804 434 E CB 0.032 29.692 29.700 -0.065 0.000 0.745 434 E HN 0.145 nan 8.360 nan 0.000 0.458 435 V N 0.868 120.720 119.914 -0.103 0.000 2.307 435 V HA -0.222 3.894 4.120 -0.006 0.000 0.245 435 V C 2.281 178.332 176.094 -0.073 0.000 1.045 435 V CA 1.748 63.997 62.300 -0.086 0.000 1.024 435 V CB -0.341 31.423 31.823 -0.098 0.000 0.651 435 V HN 0.186 nan 8.190 nan 0.000 0.449 436 S N -0.342 115.311 115.700 -0.079 0.000 2.368 436 S HA -0.190 4.277 4.470 -0.006 0.000 0.225 436 S C 2.043 176.611 174.600 -0.053 0.000 1.030 436 S CA 1.389 59.551 58.200 -0.063 0.000 0.999 436 S CB -0.344 62.817 63.200 -0.065 0.000 0.844 436 S HN 0.511 nan 8.310 nan 0.000 0.459 437 R N 0.475 120.943 120.500 -0.054 0.000 2.241 437 R HA -0.046 4.290 4.340 -0.006 0.000 0.224 437 R C 2.337 178.612 176.300 -0.042 0.000 1.101 437 R CA 0.964 57.038 56.100 -0.044 0.000 0.995 437 R CB -0.450 29.824 30.300 -0.043 0.000 0.870 437 R HN 0.464 nan 8.270 nan 0.000 0.463 438 G N 0.049 108.822 108.800 -0.046 0.000 2.551 438 G HA2 -0.172 3.784 3.960 -0.006 0.000 0.216 438 G HA3 -0.172 3.784 3.960 -0.006 0.000 0.216 438 G C 1.221 176.097 174.900 -0.040 0.000 1.137 438 G CA -0.142 44.932 45.100 -0.043 0.000 0.798 438 G HN 0.142 nan 8.290 nan 0.000 0.536 439 Q N 0.882 120.657 119.800 -0.041 0.000 2.061 439 Q HA -0.120 4.216 4.340 -0.006 0.000 0.204 439 Q C 2.974 178.954 176.000 -0.033 0.000 0.984 439 Q CA 1.609 57.390 55.803 -0.037 0.000 0.846 439 Q CB -0.692 28.024 28.738 -0.038 0.000 0.902 439 Q HN 0.439 nan 8.270 nan 0.000 0.421 440 A N 1.283 124.085 122.820 -0.031 0.000 1.858 440 A HA -0.176 4.141 4.320 -0.006 0.000 0.216 440 A C 2.324 179.892 177.584 -0.027 0.000 1.190 440 A CA 2.309 54.329 52.037 -0.027 0.000 0.617 440 A CB -0.658 18.326 19.000 -0.026 0.000 0.827 440 A HN 0.497 nan 8.150 nan 0.000 0.443 441 S N -1.898 113.785 115.700 -0.029 0.000 2.522 441 S HA 0.346 4.812 4.470 -0.006 0.000 0.227 441 S C 1.391 175.973 174.600 -0.031 0.000 0.986 441 S CA 1.057 59.239 58.200 -0.029 0.000 0.929 441 S CB -0.288 62.893 63.200 -0.032 0.000 0.769 441 S HN 2.009 nan 8.310 nan 0.000 0.529 442 G N 0.772 109.553 108.800 -0.032 0.000 2.130 442 G HA2 -0.204 3.753 3.960 -0.006 0.000 0.216 442 G HA3 -0.204 3.753 3.960 -0.006 0.000 0.216 442 G C -0.201 174.677 174.900 -0.037 0.000 0.999 442 G CA 0.023 45.103 45.100 -0.034 0.000 0.686 442 G HN 0.581 nan 8.290 nan 0.000 0.515 443 K N -0.499 119.877 120.400 -0.039 0.000 2.238 443 K HA 0.551 4.868 4.320 -0.006 0.000 0.239 443 K C -1.668 174.907 176.600 -0.043 0.000 0.987 443 K CA -2.009 54.253 56.287 -0.042 0.000 0.857 443 K CB 2.018 34.491 32.500 -0.045 0.000 1.154 443 K HN -0.131 nan 8.250 nan 0.000 0.439 444 P HA -0.148 nan 4.420 nan 0.000 0.218 444 P C -0.643 176.630 177.300 -0.043 0.000 1.149 444 P CA 1.191 64.265 63.100 -0.043 0.000 0.817 444 P CB 0.225 31.900 31.700 -0.042 0.000 0.785 445 R N -2.945 117.530 120.500 -0.042 0.000 2.774 445 R HA 0.536 4.873 4.340 -0.006 0.000 0.279 445 R C -1.699 174.578 176.300 -0.039 0.000 1.022 445 R CA -0.871 55.204 56.100 -0.041 0.000 0.855 445 R CB 0.481 30.762 30.300 -0.033 0.000 1.279 445 R HN -0.357 nan 8.270 nan 0.000 0.485 446 E N 1.601 121.778 120.200 -0.038 0.000 2.207 446 E HA 0.288 4.635 4.350 -0.006 0.000 0.250 446 E C -1.246 175.340 176.600 -0.024 0.000 0.890 446 E CA -0.614 55.765 56.400 -0.036 0.000 0.749 446 E CB 1.247 30.924 29.700 -0.037 0.000 1.193 446 E HN 0.423 nan 8.360 nan 0.000 0.423 447 K N 3.311 123.702 120.400 -0.014 0.000 2.436 447 K HA 0.093 4.409 4.320 -0.006 0.000 0.275 447 K C -0.090 176.517 176.600 0.012 0.000 0.999 447 K CA -0.293 56.002 56.287 0.012 0.000 0.980 447 K CB 0.543 33.060 32.500 0.028 0.000 0.919 447 K HN 0.423 nan 8.250 nan 0.000 0.484 448 L N 4.669 125.909 121.223 0.028 0.000 2.331 448 L HA 0.092 4.428 4.340 -0.006 0.000 0.278 448 L C 1.143 178.037 176.870 0.040 0.000 1.106 448 L CA 0.518 55.371 54.840 0.022 0.000 0.824 448 L CB 0.876 42.947 42.059 0.019 0.000 1.142 448 L HN 0.720 nan 8.230 nan 0.000 0.443 449 L N 1.170 122.409 121.223 0.026 0.000 2.500 449 L HA 0.133 4.470 4.340 -0.006 0.000 0.219 449 L C 0.353 177.237 176.870 0.024 0.000 1.057 449 L CA -0.023 54.836 54.840 0.031 0.000 0.854 449 L CB 0.170 42.236 42.059 0.012 0.000 1.078 449 L HN 0.567 nan 8.230 nan 0.000 0.480 450 D N 1.351 121.761 120.400 0.017 0.000 2.339 450 D HA 0.095 4.732 4.640 -0.006 0.000 0.256 450 D C -1.695 174.611 176.300 0.010 0.000 1.214 450 D CA -1.841 52.167 54.000 0.013 0.000 0.877 450 D CB 1.556 42.363 40.800 0.011 0.000 1.111 450 D HN -0.138 nan 8.370 nan 0.000 0.478 451 P HA -0.181 nan 4.420 nan 0.000 0.216 451 P C 1.090 178.389 177.300 -0.003 0.000 1.150 451 P CA 1.002 64.103 63.100 0.001 0.000 0.843 451 P CB 0.291 31.990 31.700 -0.001 0.000 0.787 452 Q N -0.332 119.470 119.800 0.004 0.000 2.079 452 Q HA -0.173 4.164 4.340 -0.006 0.000 0.200 452 Q C 2.179 178.180 176.000 0.001 0.000 0.974 452 Q CA 1.601 57.407 55.803 0.006 0.000 0.840 452 Q CB -0.896 27.850 28.738 0.012 0.000 0.898 452 Q HN 0.352 nan 8.270 nan 0.000 0.430 453 E N -0.803 119.398 120.200 0.001 0.000 2.106 453 E HA -0.161 4.186 4.350 -0.006 0.000 0.192 453 E C 1.768 178.361 176.600 -0.011 0.000 0.984 453 E CA 0.923 57.321 56.400 -0.003 0.000 0.806 453 E CB 0.012 29.712 29.700 -0.001 0.000 0.750 453 E HN 0.359 nan 8.360 nan 0.000 0.458 454 M N 0.179 119.773 119.600 -0.011 0.000 2.117 454 M HA -0.168 4.309 4.480 -0.006 0.000 0.262 454 M C 2.343 178.611 176.300 -0.053 0.000 1.065 454 M CA 1.269 56.558 55.300 -0.019 0.000 1.114 454 M CB -0.254 32.346 32.600 0.000 0.000 1.361 454 M HN 0.165 nan 8.290 nan 0.000 0.408 455 L N -0.336 120.851 121.223 -0.059 0.000 2.042 455 L HA -0.221 4.115 4.340 -0.006 0.000 0.210 455 L C 2.676 179.513 176.870 -0.055 0.000 1.076 455 L CA 1.421 56.204 54.840 -0.095 0.000 0.749 455 L CB -0.464 41.565 42.059 -0.049 0.000 0.893 455 L HN 0.238 nan 8.230 nan 0.000 0.432 456 R N -0.208 120.280 120.500 -0.021 0.000 2.073 456 R HA -0.135 4.202 4.340 -0.006 0.000 0.234 456 R C 2.193 178.482 176.300 -0.018 0.000 1.134 456 R CA 1.309 57.407 56.100 -0.004 0.000 0.952 456 R CB -0.382 29.919 30.300 0.002 0.000 0.850 456 R HN 0.266 nan 8.270 nan 0.000 0.433 457 L N 0.506 121.709 121.223 -0.034 0.000 2.362 457 L HA -0.099 4.238 4.340 -0.006 0.000 0.219 457 L C 1.724 178.553 176.870 -0.068 0.000 1.134 457 L CA 0.646 55.458 54.840 -0.048 0.000 0.807 457 L CB -0.137 41.890 42.059 -0.052 0.000 0.927 457 L HN 0.238 nan 8.230 nan 0.000 0.447 458 L N -0.655 120.516 121.223 -0.086 0.000 2.558 458 L HA 0.126 4.463 4.340 -0.006 0.000 0.225 458 L C 1.466 178.314 176.870 -0.037 0.000 1.128 458 L CA 0.602 55.368 54.840 -0.123 0.000 0.868 458 L CB -0.193 41.698 42.059 -0.280 0.000 1.006 458 L HN 0.456 nan 8.230 nan 0.000 0.454 459 G N -0.873 107.933 108.800 0.010 0.000 2.141 459 G HA2 -0.220 3.737 3.960 -0.006 0.000 0.231 459 G HA3 -0.220 3.737 3.960 -0.006 0.000 0.231 459 G C 0.200 175.135 174.900 0.058 0.000 0.984 459 G CA -0.247 44.893 45.100 0.068 0.000 0.660 459 G HN 0.457 nan 8.290 nan 0.000 0.525 460 H N 0.000 118.896 119.070 -0.290 0.000 2.539 460 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 460 H CA 0.000 55.777 56.048 -0.451 0.000 1.023 460 H CB 0.000 29.359 29.762 -0.672 0.000 1.292 460 H HN 0.000 nan 8.280 nan 0.000 0.496