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 1c5g_1_A DATA FIRST_RESID 24 DATA SEQUENCE VHHPPSYVAH LASDFGVRVF QQVAQASKDR NVVFSPYGVA SVLAMLQLTT DATA SEQUENCE GGETQQQIQA AMGFKIDDKG MAPALRHLYK ELMGPWNKDE ISTTDAIFVQ DATA SEQUENCE RDLKLVQGFM PHFFRLFRST VKQVDFSEVE RARFIINDWV KTHTKGMISN DATA SEQUENCE LLGKGAVDQL TRLVLVNALY FNGQWKTPFP DSSTHRRLFH KSDGSTVSVP DATA SEQUENCE MMAQTNKFNY TEFTTPDGHY YDILELPYHG DTLSMFIAAP YEKEVPLSAL DATA SEQUENCE TNILSAQLIS HWKGNMTRLP RLLVLPKFSL ETEVDLRKPL ENLGMTDMFR DATA SEQUENCE QFQADFTSLS DQEPLHVAQA LQKVKIEVNE SGTVASSSTA VIVSARMAPE DATA SEQUENCE EIIMDRPFLF VVRHNPTGTV LFMGQVMEP 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 24 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.029 176.094 -0.109 0.000 1.182 24 V CA 0.000 62.222 62.300 -0.129 0.000 1.235 24 V CB 0.000 31.772 31.823 -0.085 0.000 1.184 25 H N 0.381 119.436 119.070 -0.025 0.000 2.801 25 H HA 0.382 4.989 4.556 0.085 0.000 0.377 25 H C 0.266 175.629 175.328 0.059 0.000 1.304 25 H CA 1.173 57.234 56.048 0.022 0.000 1.451 25 H CB 0.203 29.983 29.762 0.029 0.000 1.474 25 H HN 0.988 nan 8.280 nan 0.000 0.620 26 H N 2.556 121.714 119.070 0.145 0.000 3.017 26 H HA 0.046 4.653 4.556 0.085 0.000 0.276 26 H C -1.797 173.551 175.328 0.033 0.000 1.062 26 H CA -2.072 54.003 56.048 0.045 0.000 1.486 26 H CB 0.559 30.333 29.762 0.020 0.000 1.507 26 H HN 0.432 nan 8.280 nan 0.000 0.508 27 P HA -0.225 nan 4.420 nan 0.000 0.219 27 P C -1.409 175.749 177.300 -0.237 0.000 1.161 27 P CA 1.878 64.869 63.100 -0.182 0.000 0.909 27 P CB -0.551 31.027 31.700 -0.204 0.000 0.793 28 P HA -0.090 nan 4.420 nan 0.000 0.218 28 P C 1.538 178.767 177.300 -0.118 0.000 1.148 28 P CA 1.689 64.584 63.100 -0.342 0.000 0.822 28 P CB -0.404 30.995 31.700 -0.501 0.000 0.784 29 S N -1.856 113.840 115.700 -0.007 0.000 2.371 29 S HA -0.154 4.367 4.470 0.085 0.000 0.224 29 S C 1.788 176.408 174.600 0.034 0.000 1.029 29 S CA 0.681 58.923 58.200 0.069 0.000 0.978 29 S CB -1.177 62.106 63.200 0.139 0.000 0.833 29 S HN 0.241 nan 8.310 nan 0.000 0.466 30 Y N 2.246 122.502 120.300 -0.074 0.000 2.128 30 Y HA -0.198 4.403 4.550 0.085 0.000 0.284 30 Y C 2.224 178.066 175.900 -0.097 0.000 1.154 30 Y CA 1.347 59.401 58.100 -0.077 0.000 1.149 30 Y CB -0.371 38.047 38.460 -0.070 0.000 0.976 30 Y HN 0.004 nan 8.280 nan 0.000 0.505 31 V N 0.606 120.308 119.914 -0.353 0.000 2.358 31 V HA -0.321 3.850 4.120 0.085 0.000 0.246 31 V C 2.684 178.571 176.094 -0.346 0.000 1.047 31 V CA 1.760 63.755 62.300 -0.509 0.000 1.035 31 V CB -1.388 30.218 31.823 -0.361 0.000 0.658 31 V HN 0.610 nan 8.190 nan 0.000 0.452 32 A N -1.139 121.583 122.820 -0.163 0.000 1.978 32 A HA -0.302 4.069 4.320 0.085 0.000 0.220 32 A C 2.236 179.778 177.584 -0.071 0.000 1.170 32 A CA 2.084 54.083 52.037 -0.064 0.000 0.636 32 A CB -0.835 18.155 19.000 -0.017 0.000 0.810 32 A HN 0.735 nan 8.150 nan 0.000 0.448 33 H N -0.950 118.010 119.070 -0.183 0.000 2.333 33 H HA -0.042 4.565 4.556 0.085 0.000 0.302 33 H C 1.908 177.125 175.328 -0.184 0.000 1.075 33 H CA 1.571 57.516 56.048 -0.171 0.000 1.348 33 H CB -0.028 29.634 29.762 -0.168 0.000 1.393 33 H HN 0.318 nan 8.280 nan 0.000 0.509 34 L N 1.234 122.234 121.223 -0.373 0.000 2.012 34 L HA -0.142 4.250 4.340 0.085 0.000 0.210 34 L C 2.992 179.756 176.870 -0.176 0.000 1.073 34 L CA 1.843 56.473 54.840 -0.351 0.000 0.748 34 L CB -1.251 40.484 42.059 -0.540 0.000 0.891 34 L HN 0.333 nan 8.230 nan 0.000 0.431 35 A N -1.394 121.327 122.820 -0.165 0.000 1.835 35 A HA -0.227 4.144 4.320 0.085 0.000 0.215 35 A C 2.445 180.069 177.584 0.065 0.000 1.199 35 A CA 2.228 54.289 52.037 0.039 0.000 0.615 35 A CB -1.068 17.964 19.000 0.053 0.000 0.838 35 A HN 0.437 nan 8.150 nan 0.000 0.444 36 S N -0.022 115.663 115.700 -0.025 0.000 2.387 36 S HA -0.217 4.304 4.470 0.085 0.000 0.230 36 S C 1.782 176.304 174.600 -0.130 0.000 1.035 36 S CA 1.638 59.801 58.200 -0.062 0.000 1.014 36 S CB -0.503 62.637 63.200 -0.099 0.000 0.836 36 S HN 0.723 nan 8.310 nan 0.000 0.466 37 D N 0.690 120.941 120.400 -0.247 0.000 2.097 37 D HA -0.120 4.571 4.640 0.085 0.000 0.195 37 D C 1.683 177.941 176.300 -0.069 0.000 0.989 37 D CA 0.956 54.810 54.000 -0.244 0.000 0.827 37 D CB -0.335 40.233 40.800 -0.386 0.000 0.966 37 D HN 0.322 nan 8.370 nan 0.000 0.456 38 F N 0.952 120.849 119.950 -0.088 0.000 2.075 38 F HA -0.003 4.575 4.527 0.086 0.000 0.297 38 F C 2.234 178.055 175.800 0.034 0.000 1.113 38 F CA 2.304 60.298 58.000 -0.010 0.000 1.218 38 F CB -0.792 38.229 39.000 0.035 0.000 0.984 38 F HN 0.018 nan 8.300 nan 0.000 0.472 39 G N 0.007 108.732 108.800 -0.124 0.000 2.442 39 G HA2 -0.220 3.791 3.960 0.085 0.000 0.219 39 G HA3 -0.220 3.791 3.960 0.085 0.000 0.219 39 G C 1.734 176.635 174.900 0.002 0.000 1.141 39 G CA 1.249 46.301 45.100 -0.081 0.000 0.763 39 G HN 0.388 nan 8.290 nan 0.000 0.554 40 V N 0.304 120.182 119.914 -0.059 0.000 2.379 40 V HA -0.094 4.077 4.120 0.085 0.000 0.245 40 V C 2.878 178.919 176.094 -0.088 0.000 1.044 40 V CA 1.694 63.963 62.300 -0.052 0.000 1.036 40 V CB -0.407 31.345 31.823 -0.117 0.000 0.664 40 V HN 0.303 nan 8.190 nan 0.000 0.453 41 R N -0.294 120.112 120.500 -0.157 0.000 2.127 41 R HA -0.141 4.250 4.340 0.085 0.000 0.238 41 R C 2.328 178.487 176.300 -0.234 0.000 1.134 41 R CA 1.615 57.613 56.100 -0.169 0.000 0.975 41 R CB -0.533 29.684 30.300 -0.137 0.000 0.865 41 R HN 0.518 nan 8.270 nan 0.000 0.447 42 V N 0.214 119.927 119.914 -0.335 0.000 2.591 42 V HA -0.155 4.016 4.120 0.085 0.000 0.249 42 V C 1.751 177.552 176.094 -0.490 0.000 1.053 42 V CA 1.425 63.517 62.300 -0.347 0.000 1.068 42 V CB -0.413 31.220 31.823 -0.316 0.000 0.689 42 V HN 0.258 nan 8.190 nan 0.000 0.462 43 F N 1.196 120.732 119.950 -0.689 0.000 2.171 43 F HA -0.114 4.463 4.527 0.083 0.000 0.300 43 F C 2.391 177.896 175.800 -0.492 0.000 1.090 43 F CA 2.395 59.843 58.000 -0.921 0.000 1.293 43 F CB -0.340 38.260 39.000 -0.666 0.000 1.013 43 F HN 0.274 nan 8.300 nan 0.000 0.486 44 Q N -0.183 119.416 119.800 -0.335 0.000 2.061 44 Q HA -0.252 4.139 4.340 0.085 0.000 0.204 44 Q C 2.241 178.019 176.000 -0.371 0.000 0.984 44 Q CA 1.883 57.512 55.803 -0.290 0.000 0.846 44 Q CB -0.110 28.544 28.738 -0.140 0.000 0.902 44 Q HN 0.421 nan 8.270 nan 0.000 0.421 45 Q N -0.401 119.199 119.800 -0.333 0.000 2.096 45 Q HA -0.138 4.253 4.340 0.085 0.000 0.204 45 Q C 2.263 178.055 176.000 -0.346 0.000 0.982 45 Q CA 1.373 57.010 55.803 -0.277 0.000 0.850 45 Q CB -0.598 28.008 28.738 -0.220 0.000 0.901 45 Q HN 0.305 nan 8.270 nan 0.000 0.422 46 V N 1.489 121.103 119.914 -0.499 0.000 2.287 46 V HA -0.291 3.881 4.120 0.085 0.000 0.248 46 V C 2.436 178.226 176.094 -0.507 0.000 1.053 46 V CA 1.962 63.957 62.300 -0.508 0.000 1.027 46 V CB -1.262 30.149 31.823 -0.687 0.000 0.646 46 V HN 0.362 nan 8.190 nan 0.000 0.447 47 A N -0.705 121.681 122.820 -0.724 0.000 1.877 47 A HA -0.289 4.082 4.320 0.085 0.000 0.216 47 A C 2.173 179.587 177.584 -0.283 0.000 1.186 47 A CA 1.952 53.671 52.037 -0.529 0.000 0.620 47 A CB -0.565 18.082 19.000 -0.589 0.000 0.822 47 A HN 0.638 nan 8.150 nan 0.000 0.443 48 Q N -0.646 119.002 119.800 -0.252 0.000 2.226 48 Q HA -0.038 4.353 4.340 0.085 0.000 0.204 48 Q C 1.504 177.425 176.000 -0.132 0.000 0.975 48 Q CA 0.893 56.603 55.803 -0.155 0.000 0.866 48 Q CB -0.372 28.285 28.738 -0.135 0.000 0.915 48 Q HN 0.627 nan 8.270 nan 0.000 0.440 49 A N 0.530 123.254 122.820 -0.160 0.000 2.728 49 A HA 0.308 4.679 4.320 0.085 0.000 0.258 49 A C -0.203 177.317 177.584 -0.106 0.000 1.454 49 A CA 0.151 52.113 52.037 -0.125 0.000 1.146 49 A CB 0.109 19.027 19.000 -0.136 0.000 0.985 49 A HN 0.080 nan 8.150 nan 0.000 0.603 50 S N -1.686 113.958 115.700 -0.094 0.000 2.688 50 S HA 0.202 4.723 4.470 0.085 0.000 0.266 50 S C 0.355 174.922 174.600 -0.054 0.000 1.061 50 S CA -0.667 57.491 58.200 -0.069 0.000 0.844 50 S CB 0.719 63.873 63.200 -0.076 0.000 1.103 50 S HN 0.294 nan 8.310 nan 0.000 0.471 51 K N 0.708 121.088 120.400 -0.034 0.000 2.079 51 K HA 0.220 4.591 4.320 0.085 0.000 0.214 51 K C -0.500 176.096 176.600 -0.008 0.000 1.024 51 K CA 0.905 57.183 56.287 -0.015 0.000 0.948 51 K CB -0.270 32.227 32.500 -0.005 0.000 0.830 51 K HN 0.562 nan 8.250 nan 0.000 0.452 52 D N 1.632 122.031 120.400 -0.001 0.000 3.068 52 D HA 0.074 4.765 4.640 0.085 0.000 0.327 52 D C -0.271 176.029 176.300 -0.001 0.000 1.361 52 D CA -0.112 53.895 54.000 0.012 0.000 0.877 52 D CB 0.358 41.176 40.800 0.029 0.000 1.088 52 D HN 0.050 nan 8.370 nan 0.000 0.489 53 R N 1.338 121.824 120.500 -0.023 0.000 2.458 53 R HA 0.068 4.459 4.340 0.085 0.000 0.303 53 R C -0.087 176.202 176.300 -0.019 0.000 1.013 53 R CA 0.124 56.206 56.100 -0.029 0.000 1.026 53 R CB 0.126 30.389 30.300 -0.062 0.000 0.948 53 R HN 0.173 nan 8.270 nan 0.000 0.417 54 N N 3.234 121.928 118.700 -0.009 0.000 2.415 54 N HA 0.055 4.846 4.740 0.085 0.000 0.250 54 N C -0.950 174.566 175.510 0.011 0.000 1.127 54 N CA -0.143 52.896 53.050 -0.017 0.000 0.945 54 N CB 1.380 39.854 38.487 -0.021 0.000 1.196 54 N HN 0.172 nan 8.380 nan 0.000 0.499 55 V N 3.772 123.709 119.914 0.038 0.000 2.623 55 V HA 0.338 4.509 4.120 0.085 0.000 0.304 55 V C -0.775 175.419 176.094 0.167 0.000 1.054 55 V CA -0.606 61.758 62.300 0.107 0.000 0.882 55 V CB 1.980 33.858 31.823 0.093 0.000 1.002 55 V HN 0.159 nan 8.190 nan 0.000 0.424 56 V N 7.802 127.835 119.914 0.198 0.000 2.350 56 V HA 0.526 4.697 4.120 0.085 0.000 0.276 56 V C -0.339 175.970 176.094 0.359 0.000 1.028 56 V CA -0.325 62.118 62.300 0.237 0.000 0.860 56 V CB 1.095 33.086 31.823 0.280 0.000 0.990 56 V HN 0.770 nan 8.190 nan 0.000 0.453 57 F N 3.064 123.115 119.950 0.170 0.000 2.618 57 F HA 0.737 5.315 4.527 0.084 0.000 0.332 57 F C 0.285 176.173 175.800 0.145 0.000 1.061 57 F CA -0.460 57.652 58.000 0.186 0.000 0.974 57 F CB 2.356 41.543 39.000 0.313 0.000 1.310 57 F HN 0.381 nan 8.300 nan 0.000 0.491 58 S N 4.087 119.349 115.700 -0.731 0.000 2.524 58 S HA 0.387 4.908 4.470 0.085 0.000 0.227 58 S C -2.336 171.845 174.600 -0.697 0.000 1.304 58 S CA -1.392 56.434 58.200 -0.622 0.000 1.185 58 S CB 1.051 63.898 63.200 -0.588 0.000 1.104 58 S HN 0.396 nan 8.310 nan 0.000 0.475 59 P HA -0.147 nan 4.420 nan 0.000 0.216 59 P C 0.877 178.146 177.300 -0.051 0.000 1.153 59 P CA 0.910 63.992 63.100 -0.031 0.000 0.858 59 P CB -0.030 31.698 31.700 0.046 0.000 0.789 60 Y N 0.402 120.576 120.300 -0.211 0.000 2.163 60 Y HA -0.067 4.534 4.550 0.085 0.000 0.288 60 Y C 2.445 178.268 175.900 -0.129 0.000 1.136 60 Y CA 2.000 60.011 58.100 -0.149 0.000 1.147 60 Y CB -1.143 37.197 38.460 -0.201 0.000 0.987 60 Y HN -0.141 nan 8.280 nan 0.000 0.509 61 G N -0.851 107.789 108.800 -0.266 0.000 2.422 61 G HA2 -0.255 3.756 3.960 0.085 0.000 0.218 61 G HA3 -0.255 3.756 3.960 0.085 0.000 0.218 61 G C 1.733 176.506 174.900 -0.212 0.000 1.146 61 G CA 1.096 46.031 45.100 -0.274 0.000 0.769 61 G HN 0.410 nan 8.290 nan 0.000 0.547 62 V N 0.701 120.500 119.914 -0.192 0.000 3.041 62 V HA 0.275 4.446 4.120 0.085 0.000 0.260 62 V C 2.834 178.994 176.094 0.110 0.000 1.105 62 V CA 1.892 64.173 62.300 -0.031 0.000 1.125 62 V CB -0.087 31.745 31.823 0.016 0.000 0.730 62 V HN 0.398 nan 8.190 nan 0.000 0.479 63 A N 0.046 122.901 122.820 0.060 0.000 1.975 63 A HA -0.053 4.318 4.320 0.085 0.000 0.215 63 A C 2.484 180.072 177.584 0.007 0.000 1.170 63 A CA 1.535 53.669 52.037 0.162 0.000 0.656 63 A CB -0.551 18.558 19.000 0.181 0.000 0.821 63 A HN 0.744 nan 8.150 nan 0.000 0.449 64 S N -0.380 115.220 115.700 -0.166 0.000 2.387 64 S HA -0.089 4.432 4.470 0.085 0.000 0.226 64 S C 1.731 176.302 174.600 -0.048 0.000 1.026 64 S CA 1.282 59.409 58.200 -0.122 0.000 0.972 64 S CB -0.768 62.261 63.200 -0.284 0.000 0.814 64 S HN 0.179 nan 8.310 nan 0.000 0.477 65 V N 2.231 122.113 119.914 -0.054 0.000 2.358 65 V HA -0.045 4.126 4.120 0.085 0.000 0.246 65 V C 2.497 178.576 176.094 -0.025 0.000 1.047 65 V CA 1.382 63.660 62.300 -0.036 0.000 1.035 65 V CB -0.683 31.137 31.823 -0.006 0.000 0.658 65 V HN 0.494 nan 8.190 nan 0.000 0.452 66 L N -0.152 121.073 121.223 0.002 0.000 2.362 66 L HA -0.091 4.300 4.340 0.085 0.000 0.219 66 L C 2.577 179.388 176.870 -0.098 0.000 1.134 66 L CA 1.636 56.452 54.840 -0.039 0.000 0.807 66 L CB -1.215 40.827 42.059 -0.029 0.000 0.927 66 L HN 0.412 nan 8.230 nan 0.000 0.447 67 A N -0.227 122.570 122.820 -0.038 0.000 1.930 67 A HA -0.133 4.238 4.320 0.085 0.000 0.215 67 A C 2.316 179.948 177.584 0.080 0.000 1.176 67 A CA 0.935 52.983 52.037 0.018 0.000 0.632 67 A CB -0.200 18.926 19.000 0.209 0.000 0.819 67 A HN 0.278 nan 8.150 nan 0.000 0.445 68 M N -1.228 118.345 119.600 -0.046 0.000 2.132 68 M HA -0.039 4.492 4.480 0.085 0.000 0.263 68 M C 1.950 178.231 176.300 -0.031 0.000 1.065 68 M CA 1.067 56.235 55.300 -0.220 0.000 1.122 68 M CB -0.297 32.106 32.600 -0.328 0.000 1.365 68 M HN 0.380 nan 8.290 nan 0.000 0.411 69 L N 0.540 121.738 121.223 -0.042 0.000 2.549 69 L HA -0.159 4.232 4.340 0.085 0.000 0.230 69 L C 2.207 179.023 176.870 -0.090 0.000 1.162 69 L CA 1.508 56.318 54.840 -0.052 0.000 0.834 69 L CB -0.441 41.574 42.059 -0.072 0.000 0.947 69 L HN 0.316 nan 8.230 nan 0.000 0.452 70 Q N -1.376 118.387 119.800 -0.063 0.000 2.187 70 Q HA -0.102 4.289 4.340 0.085 0.000 0.199 70 Q C 2.086 178.081 176.000 -0.009 0.000 0.957 70 Q CA 1.051 56.803 55.803 -0.085 0.000 0.857 70 Q CB 0.098 28.762 28.738 -0.122 0.000 0.929 70 Q HN 0.541 nan 8.270 nan 0.000 0.453 71 L N 0.157 121.437 121.223 0.095 0.000 2.034 71 L HA -0.100 4.291 4.340 0.085 0.000 0.203 71 L C 2.551 179.600 176.870 0.297 0.000 1.074 71 L CA 1.637 56.600 54.840 0.204 0.000 0.748 71 L CB -0.702 41.512 42.059 0.257 0.000 0.905 71 L HN 0.313 nan 8.230 nan 0.000 0.439 72 T N -3.762 110.991 114.554 0.332 0.000 3.139 72 T HA -0.085 4.316 4.350 0.085 0.000 0.267 72 T C 0.802 175.468 174.700 -0.056 0.000 1.164 72 T CA 0.571 62.779 62.100 0.180 0.000 1.075 72 T CB -0.371 68.568 68.868 0.117 0.000 0.904 72 T HN 0.121 nan 8.240 nan 0.000 0.540 73 T N -0.330 114.121 114.554 -0.171 0.000 2.910 73 T HA 0.722 5.123 4.350 0.085 0.000 0.287 73 T C -0.168 174.416 174.700 -0.193 0.000 1.050 73 T CA -0.031 61.818 62.100 -0.418 0.000 1.011 73 T CB 1.643 70.153 68.868 -0.595 0.000 1.195 73 T HN 0.553 nan 8.240 nan 0.000 0.540 74 G N -1.275 107.407 108.800 -0.196 0.000 2.645 74 G HA2 0.580 4.591 3.960 0.085 0.000 0.292 74 G HA3 0.580 4.591 3.960 0.085 0.000 0.292 74 G C 0.221 175.070 174.900 -0.085 0.000 1.415 74 G CA 0.303 45.347 45.100 -0.093 0.000 0.785 74 G HN 1.252 nan 8.290 nan 0.000 0.483 75 G N -0.022 108.749 108.800 -0.049 0.000 2.596 75 G HA2 -0.332 3.679 3.960 0.085 0.000 0.295 75 G HA3 -0.332 3.679 3.960 0.085 0.000 0.295 75 G C 1.134 176.008 174.900 -0.044 0.000 1.240 75 G CA 1.518 46.596 45.100 -0.037 0.000 0.985 75 G HN 1.185 nan 8.290 nan 0.000 0.555 76 E N -0.841 119.340 120.200 -0.033 0.000 2.077 76 E HA -0.064 4.337 4.350 0.085 0.000 0.193 76 E C 2.781 179.353 176.600 -0.047 0.000 0.989 76 E CA 2.151 58.533 56.400 -0.029 0.000 0.800 76 E CB -0.417 29.276 29.700 -0.011 0.000 0.746 76 E HN 0.519 nan 8.360 nan 0.000 0.452 77 T N 0.535 115.048 114.554 -0.067 0.000 2.665 77 T HA -0.261 4.140 4.350 0.085 0.000 0.268 77 T C 1.770 176.388 174.700 -0.138 0.000 1.035 77 T CA 1.642 63.678 62.100 -0.106 0.000 1.151 77 T CB -0.262 68.505 68.868 -0.168 0.000 0.862 77 T HN 0.296 nan 8.240 nan 0.000 0.438 78 Q N 0.147 119.861 119.800 -0.144 0.000 2.050 78 Q HA -0.170 4.221 4.340 0.085 0.000 0.202 78 Q C 2.419 178.350 176.000 -0.115 0.000 0.980 78 Q CA 1.146 56.864 55.803 -0.142 0.000 0.840 78 Q CB -0.032 28.638 28.738 -0.114 0.000 0.898 78 Q HN 0.401 nan 8.270 nan 0.000 0.424 79 Q N 0.307 120.057 119.800 -0.083 0.000 2.181 79 Q HA -0.201 4.190 4.340 0.085 0.000 0.205 79 Q C 1.872 177.833 176.000 -0.064 0.000 0.980 79 Q CA 1.470 57.233 55.803 -0.066 0.000 0.862 79 Q CB -0.232 28.481 28.738 -0.042 0.000 0.905 79 Q HN 0.561 nan 8.270 nan 0.000 0.429 80 Q N -0.171 119.594 119.800 -0.058 0.000 2.119 80 Q HA -0.029 4.362 4.340 0.085 0.000 0.201 80 Q C 2.209 178.174 176.000 -0.058 0.000 0.972 80 Q CA 0.750 56.531 55.803 -0.036 0.000 0.847 80 Q CB 0.014 28.744 28.738 -0.013 0.000 0.903 80 Q HN 0.397 nan 8.270 nan 0.000 0.433 81 I N 0.667 121.175 120.570 -0.104 0.000 2.252 81 I HA -0.286 3.935 4.170 0.085 0.000 0.245 81 I C 2.274 178.249 176.117 -0.235 0.000 1.102 81 I CA 1.204 62.407 61.300 -0.162 0.000 1.385 81 I CB -0.281 37.603 38.000 -0.192 0.000 1.064 81 I HN 0.266 nan 8.210 nan 0.000 0.414 82 Q N 0.811 120.485 119.800 -0.210 0.000 2.079 82 Q HA -0.148 4.243 4.340 0.085 0.000 0.200 82 Q C 2.487 178.389 176.000 -0.163 0.000 0.974 82 Q CA 1.593 57.254 55.803 -0.238 0.000 0.840 82 Q CB -0.278 28.352 28.738 -0.181 0.000 0.898 82 Q HN 0.552 nan 8.270 nan 0.000 0.430 83 A N 1.594 124.356 122.820 -0.095 0.000 1.858 83 A HA -0.124 4.247 4.320 0.085 0.000 0.216 83 A C 2.361 179.931 177.584 -0.024 0.000 1.190 83 A CA 1.702 53.714 52.037 -0.040 0.000 0.617 83 A CB -0.872 18.118 19.000 -0.017 0.000 0.827 83 A HN 0.391 nan 8.150 nan 0.000 0.443 84 A N -1.099 121.703 122.820 -0.029 0.000 2.070 84 A HA -0.025 4.346 4.320 0.085 0.000 0.220 84 A C 2.144 179.721 177.584 -0.012 0.000 1.159 84 A CA 1.684 53.749 52.037 0.046 0.000 0.656 84 A CB -0.466 18.604 19.000 0.115 0.000 0.800 84 A HN 0.548 nan 8.150 nan 0.000 0.453 85 M N -2.326 117.126 119.600 -0.246 0.000 2.501 85 M HA 0.166 4.697 4.480 0.085 0.000 0.261 85 M C 1.565 177.871 176.300 0.010 0.000 1.129 85 M CA 0.848 55.941 55.300 -0.347 0.000 1.126 85 M CB 0.298 32.502 32.600 -0.661 0.000 1.359 85 M HN 0.613 nan 8.290 nan 0.000 0.471 86 G N 1.983 110.792 108.800 0.014 0.000 2.179 86 G HA2 -0.297 3.714 3.960 0.085 0.000 0.260 86 G HA3 -0.297 3.714 3.960 0.085 0.000 0.260 86 G C -0.032 174.998 174.900 0.218 0.000 0.977 86 G CA 0.611 45.780 45.100 0.116 0.000 0.641 86 G HN 0.552 nan 8.290 nan 0.000 0.533 87 F N -1.553 118.356 119.950 -0.067 0.000 2.745 87 F HA 0.841 5.419 4.527 0.085 0.000 0.316 87 F C -1.002 174.766 175.800 -0.054 0.000 1.155 87 F CA -2.204 55.772 58.000 -0.039 0.000 0.937 87 F CB 0.853 39.825 39.000 -0.047 0.000 1.361 87 F HN -0.010 nan 8.300 nan 0.000 0.472 88 K N 2.007 122.331 120.400 -0.127 0.000 2.463 88 K HA 0.428 4.799 4.320 0.085 0.000 0.255 88 K C 0.201 176.774 176.600 -0.045 0.000 0.942 88 K CA -0.692 55.468 56.287 -0.210 0.000 0.814 88 K CB 2.422 34.880 32.500 -0.071 0.000 1.122 88 K HN 0.661 nan 8.250 nan 0.000 0.425 89 I N -0.100 120.402 120.570 -0.113 0.000 2.423 89 I HA -0.279 3.942 4.170 0.085 0.000 0.254 89 I C 1.391 177.488 176.117 -0.033 0.000 1.151 89 I CA 1.423 62.723 61.300 0.001 0.000 1.421 89 I CB -0.634 37.340 38.000 -0.043 0.000 1.079 89 I HN 0.646 nan 8.210 nan 0.000 0.431 90 D N 0.101 120.492 120.400 -0.015 0.000 2.363 90 D HA -0.086 4.605 4.640 0.085 0.000 0.220 90 D C 0.268 176.587 176.300 0.032 0.000 0.994 90 D CA 0.226 54.243 54.000 0.029 0.000 0.890 90 D CB -0.468 40.381 40.800 0.082 0.000 0.906 90 D HN 0.357 nan 8.370 nan 0.000 0.530 91 D N 1.743 122.164 120.400 0.036 0.000 2.368 91 D HA 0.043 4.735 4.640 0.085 0.000 0.240 91 D C 0.192 176.510 176.300 0.030 0.000 1.169 91 D CA -0.061 53.965 54.000 0.044 0.000 0.906 91 D CB 1.051 41.899 40.800 0.080 0.000 1.187 91 D HN -0.033 nan 8.370 nan 0.000 0.435 92 K N -0.022 120.391 120.400 0.021 0.000 2.412 92 K HA 0.224 4.595 4.320 0.085 0.000 0.281 92 K C 1.103 177.704 176.600 0.002 0.000 1.027 92 K CA 0.676 56.966 56.287 0.005 0.000 0.989 92 K CB 0.269 32.769 32.500 -0.000 0.000 0.935 92 K HN 0.551 nan 8.250 nan 0.000 0.475 93 G N 3.991 112.781 108.800 -0.017 0.000 2.458 93 G HA2 -0.355 3.656 3.960 0.085 0.000 0.237 93 G HA3 -0.355 3.656 3.960 0.085 0.000 0.237 93 G C 1.026 175.907 174.900 -0.032 0.000 1.113 93 G CA 0.409 45.493 45.100 -0.027 0.000 0.655 93 G HN 0.565 nan 8.290 nan 0.000 0.513 94 M N 0.924 120.526 119.600 0.002 0.000 2.088 94 M HA -0.110 4.421 4.480 0.085 0.000 0.256 94 M C 3.002 179.258 176.300 -0.073 0.000 1.071 94 M CA 2.736 58.042 55.300 0.010 0.000 1.097 94 M CB -1.747 30.934 32.600 0.136 0.000 1.315 94 M HN 0.806 nan 8.290 nan 0.000 0.406 95 A N 0.834 123.581 122.820 -0.122 0.000 1.845 95 A HA -0.106 4.265 4.320 0.085 0.000 0.215 95 A C -0.111 177.317 177.584 -0.260 0.000 1.195 95 A CA 1.745 53.630 52.037 -0.254 0.000 0.616 95 A CB -2.169 16.631 19.000 -0.333 0.000 0.832 95 A HN 0.396 nan 8.150 nan 0.000 0.443 96 P HA -0.147 nan 4.420 nan 0.000 0.218 96 P C 1.597 178.804 177.300 -0.155 0.000 1.148 96 P CA 1.941 64.939 63.100 -0.170 0.000 0.822 96 P CB -0.175 31.457 31.700 -0.112 0.000 0.784 97 A N 0.575 123.311 122.820 -0.140 0.000 1.851 97 A HA -0.191 4.180 4.320 0.085 0.000 0.216 97 A C 2.297 179.757 177.584 -0.208 0.000 1.195 97 A CA 1.835 53.785 52.037 -0.146 0.000 0.622 97 A CB -1.777 17.146 19.000 -0.128 0.000 0.831 97 A HN 0.197 nan 8.150 nan 0.000 0.444 98 L N -0.289 120.782 121.223 -0.254 0.000 2.187 98 L HA -0.175 4.216 4.340 0.085 0.000 0.213 98 L C 2.491 178.916 176.870 -0.741 0.000 1.100 98 L CA 1.805 56.443 54.840 -0.336 0.000 0.765 98 L CB -0.307 41.617 42.059 -0.225 0.000 0.904 98 L HN 0.344 nan 8.230 nan 0.000 0.437 99 R N -2.061 118.037 120.500 -0.669 0.000 2.093 99 R HA -0.120 4.271 4.340 0.085 0.000 0.224 99 R C 2.162 178.230 176.300 -0.386 0.000 1.101 99 R CA 1.189 56.800 56.100 -0.815 0.000 0.979 99 R CB -0.554 29.500 30.300 -0.410 0.000 0.877 99 R HN 0.581 nan 8.270 nan 0.000 0.441 100 H N 0.632 119.526 119.070 -0.294 0.000 2.387 100 H HA -0.114 4.493 4.556 0.085 0.000 0.299 100 H C 2.122 177.400 175.328 -0.084 0.000 1.090 100 H CA 1.050 57.020 56.048 -0.129 0.000 1.332 100 H CB 0.216 29.910 29.762 -0.115 0.000 1.386 100 H HN 0.044 nan 8.280 nan 0.000 0.516 101 L N 0.652 121.867 121.223 -0.013 0.000 2.012 101 L HA -0.241 4.150 4.340 0.085 0.000 0.210 101 L C 1.756 178.691 176.870 0.108 0.000 1.073 101 L CA 1.698 56.538 54.840 -0.001 0.000 0.748 101 L CB -1.035 40.999 42.059 -0.042 0.000 0.891 101 L HN 0.428 nan 8.230 nan 0.000 0.431 102 Y N -0.247 120.091 120.300 0.063 0.000 2.097 102 Y HA -0.303 4.298 4.550 0.085 0.000 0.282 102 Y C 2.561 178.471 175.900 0.017 0.000 1.152 102 Y CA 1.200 59.324 58.100 0.039 0.000 1.136 102 Y CB -0.516 37.988 38.460 0.073 0.000 0.975 102 Y HN 0.168 nan 8.280 nan 0.000 0.498 103 K N 0.335 120.869 120.400 0.223 0.000 2.103 103 K HA -0.252 4.119 4.320 0.085 0.000 0.207 103 K C 1.957 178.666 176.600 0.182 0.000 1.048 103 K CA 1.808 58.193 56.287 0.163 0.000 0.930 103 K CB -0.217 32.366 32.500 0.139 0.000 0.716 103 K HN 0.400 nan 8.250 nan 0.000 0.444 104 E N 0.782 121.151 120.200 0.281 0.000 2.152 104 E HA -0.088 4.313 4.350 0.085 0.000 0.192 104 E C 1.883 178.524 176.600 0.069 0.000 0.983 104 E CA 0.418 57.043 56.400 0.376 0.000 0.818 104 E CB 0.170 30.117 29.700 0.413 0.000 0.758 104 E HN 0.220 nan 8.360 nan 0.000 0.467 105 L N -0.087 121.065 121.223 -0.119 0.000 2.240 105 L HA -0.026 4.365 4.340 0.085 0.000 0.211 105 L C 2.157 178.889 176.870 -0.231 0.000 1.106 105 L CA 0.658 55.294 54.840 -0.339 0.000 0.793 105 L CB -0.034 41.809 42.059 -0.360 0.000 0.927 105 L HN 0.226 nan 8.230 nan 0.000 0.446 106 M N -0.496 118.998 119.600 -0.176 0.000 2.428 106 M HA 0.152 4.683 4.480 0.085 0.000 0.239 106 M C 0.983 177.059 176.300 -0.374 0.000 1.121 106 M CA -0.192 54.998 55.300 -0.183 0.000 1.019 106 M CB 0.109 32.664 32.600 -0.076 0.000 1.485 106 M HN 0.130 nan 8.290 nan 0.000 0.484 107 G N 1.169 109.522 108.800 -0.746 0.000 2.483 107 G HA2 0.175 4.186 3.960 0.085 0.000 0.248 107 G HA3 0.175 4.186 3.960 0.085 0.000 0.248 107 G C -2.199 172.044 174.900 -1.095 0.000 1.248 107 G CA -1.024 43.145 45.100 -1.551 0.000 0.838 107 G HN 0.109 nan 8.290 nan 0.000 0.566 108 P HA -0.098 nan 4.420 nan 0.000 0.220 108 P C 1.303 178.573 177.300 -0.050 0.000 1.148 108 P CA 1.199 64.181 63.100 -0.196 0.000 0.803 108 P CB 0.041 31.730 31.700 -0.017 0.000 0.782 109 W N -0.850 120.478 121.300 0.047 0.000 2.632 109 W HA 0.038 4.749 4.660 0.085 0.000 0.248 109 W C 1.155 177.705 176.519 0.051 0.000 1.259 109 W CA 0.255 57.625 57.345 0.042 0.000 1.288 109 W CB -1.997 27.492 29.460 0.048 0.000 1.136 109 W HN -0.095 nan 8.180 nan 0.000 0.640 110 N N 1.158 119.853 118.700 -0.008 0.000 2.422 110 N HA -0.056 4.735 4.740 0.085 0.000 0.181 110 N C 1.075 176.614 175.510 0.048 0.000 1.080 110 N CA 1.244 54.340 53.050 0.077 0.000 0.893 110 N CB -0.038 38.468 38.487 0.033 0.000 0.973 110 N HN 0.330 nan 8.380 nan 0.000 0.456 111 K N -0.044 120.354 120.400 -0.003 0.000 9.188 111 K HA -0.182 4.189 4.320 0.085 0.000 0.503 111 K C -0.666 175.952 176.600 0.031 0.000 0.367 111 K CA 1.883 58.136 56.287 -0.057 0.000 1.958 111 K CB -1.162 31.179 32.500 -0.265 0.000 0.698 111 K HN 0.168 nan 8.250 nan 0.000 1.029 112 D N 1.545 122.008 120.400 0.105 0.000 2.382 112 D HA 0.032 4.723 4.640 0.085 0.000 0.240 112 D C -0.130 176.221 176.300 0.085 0.000 1.146 112 D CA 0.320 54.410 54.000 0.150 0.000 0.897 112 D CB 0.995 41.934 40.800 0.232 0.000 1.197 112 D HN 0.258 nan 8.370 nan 0.000 0.432 113 E N 1.076 121.290 120.200 0.023 0.000 2.133 113 E HA 0.375 4.776 4.350 0.085 0.000 0.274 113 E C -0.917 175.759 176.600 0.127 0.000 0.930 113 E CA -0.709 55.719 56.400 0.046 0.000 0.770 113 E CB 1.083 30.811 29.700 0.046 0.000 1.104 113 E HN 0.358 nan 8.360 nan 0.000 0.403 114 I N 1.190 121.837 120.570 0.128 0.000 2.646 114 I HA 0.588 4.809 4.170 0.085 0.000 0.299 114 I C -1.061 175.128 176.117 0.120 0.000 1.036 114 I CA -0.257 61.133 61.300 0.151 0.000 1.074 114 I CB 2.317 40.342 38.000 0.042 0.000 1.258 114 I HN 0.245 nan 8.210 nan 0.000 0.430 115 S N 3.213 119.020 115.700 0.179 0.000 2.575 115 S HA 0.796 5.317 4.470 0.085 0.000 0.278 115 S C -1.008 173.655 174.600 0.105 0.000 1.139 115 S CA -0.313 57.964 58.200 0.128 0.000 0.954 115 S CB 1.352 64.640 63.200 0.147 0.000 1.054 115 S HN 0.843 nan 8.310 nan 0.000 0.483 116 T N 3.485 118.064 114.554 0.042 0.000 2.921 116 T HA 0.668 5.069 4.350 0.085 0.000 0.297 116 T C -1.279 173.387 174.700 -0.055 0.000 1.013 116 T CA -0.532 61.570 62.100 0.003 0.000 0.990 116 T CB 1.790 70.646 68.868 -0.020 0.000 1.023 116 T HN 0.572 nan 8.240 nan 0.000 0.447 117 T N 2.758 117.293 114.554 -0.032 0.000 2.971 117 T HA 0.501 4.902 4.350 0.085 0.000 0.304 117 T C -1.301 173.491 174.700 0.152 0.000 1.038 117 T CA -0.906 61.191 62.100 -0.004 0.000 1.007 117 T CB 1.759 70.521 68.868 -0.177 0.000 1.055 117 T HN 0.430 nan 8.240 nan 0.000 0.451 118 D N 1.227 121.696 120.400 0.115 0.000 2.269 118 D HA 0.781 5.472 4.640 0.085 0.000 0.244 118 D C -0.557 175.736 176.300 -0.012 0.000 0.992 118 D CA -0.377 53.666 54.000 0.071 0.000 0.894 118 D CB 2.278 43.048 40.800 -0.050 0.000 1.248 118 D HN 0.759 nan 8.370 nan 0.000 0.468 119 A N 1.121 123.781 122.820 -0.267 0.000 2.606 119 A HA 0.692 5.063 4.320 0.085 0.000 0.293 119 A C -1.534 175.744 177.584 -0.509 0.000 1.082 119 A CA -0.706 50.961 52.037 -0.616 0.000 0.685 119 A CB 1.536 19.621 19.000 -1.524 0.000 1.284 119 A HN 0.526 nan 8.150 nan 0.000 0.408 120 I N 0.917 121.125 120.570 -0.603 0.000 2.500 120 I HA 0.656 4.877 4.170 0.085 0.000 0.286 120 I C -2.023 173.783 176.117 -0.519 0.000 1.063 120 I CA -0.740 60.316 61.300 -0.407 0.000 1.062 120 I CB 0.811 38.586 38.000 -0.375 0.000 1.223 120 I HN 0.506 nan 8.210 nan 0.000 0.435 121 F N 7.007 126.864 119.950 -0.156 0.000 2.388 121 F HA 0.545 5.123 4.527 0.085 0.000 0.358 121 F C -0.020 175.804 175.800 0.040 0.000 1.122 121 F CA -0.702 57.252 58.000 -0.077 0.000 1.056 121 F CB 1.701 40.678 39.000 -0.039 0.000 1.155 121 F HN 0.127 nan 8.300 nan 0.000 0.461 122 V N 3.561 123.567 119.914 0.153 0.000 2.715 122 V HA 0.398 4.569 4.120 0.085 0.000 0.310 122 V C -0.540 175.676 176.094 0.204 0.000 1.054 122 V CA -0.856 61.523 62.300 0.132 0.000 0.928 122 V CB 1.921 33.724 31.823 -0.033 0.000 1.007 122 V HN 0.710 nan 8.190 nan 0.000 0.437 123 Q N 4.082 124.036 119.800 0.256 0.000 2.262 123 Q HA 0.005 4.396 4.340 0.085 0.000 0.298 123 Q C 1.227 177.277 176.000 0.084 0.000 1.083 123 Q CA 1.062 57.017 55.803 0.254 0.000 0.962 123 Q CB 0.302 29.142 28.738 0.170 0.000 1.104 123 Q HN 0.672 nan 8.270 nan 0.000 0.376 124 R N 2.674 123.200 120.500 0.043 0.000 2.154 124 R HA -0.231 4.160 4.340 0.085 0.000 0.248 124 R C 0.476 176.777 176.300 0.003 0.000 1.155 124 R CA 2.230 58.332 56.100 0.004 0.000 0.979 124 R CB 0.103 30.392 30.300 -0.019 0.000 0.869 124 R HN 0.920 nan 8.270 nan 0.000 0.452 125 D N -1.075 119.330 120.400 0.009 0.000 2.369 125 D HA -0.031 4.660 4.640 0.085 0.000 0.211 125 D C 0.128 176.421 176.300 -0.011 0.000 1.077 125 D CA -0.336 53.663 54.000 -0.002 0.000 0.842 125 D CB -0.022 40.778 40.800 -0.000 0.000 0.947 125 D HN 0.042 nan 8.370 nan 0.000 0.509 126 L N 1.049 122.263 121.223 -0.015 0.000 2.513 126 L HA 0.191 4.582 4.340 0.085 0.000 0.272 126 L C 0.112 176.956 176.870 -0.043 0.000 1.187 126 L CA -0.144 54.673 54.840 -0.039 0.000 0.895 126 L CB 0.457 42.480 42.059 -0.060 0.000 1.147 126 L HN -0.169 nan 8.230 nan 0.000 0.483 127 K N 5.495 125.870 120.400 -0.043 0.000 2.315 127 K HA 0.314 4.685 4.320 0.085 0.000 0.291 127 K C -0.944 175.627 176.600 -0.048 0.000 1.074 127 K CA 0.138 56.405 56.287 -0.034 0.000 0.936 127 K CB -0.230 32.254 32.500 -0.026 0.000 1.049 127 K HN 0.622 nan 8.250 nan 0.000 0.471 128 L N 4.329 125.526 121.223 -0.043 0.000 2.395 128 L HA 0.280 4.672 4.340 0.085 0.000 0.269 128 L C 0.046 176.914 176.870 -0.003 0.000 1.133 128 L CA -1.254 53.551 54.840 -0.059 0.000 0.812 128 L CB 1.242 43.275 42.059 -0.043 0.000 1.125 128 L HN 0.266 nan 8.230 nan 0.000 0.452 129 V N 2.705 122.621 119.914 0.003 0.000 2.599 129 V HA -0.047 4.125 4.120 0.085 0.000 0.300 129 V C 0.573 176.730 176.094 0.105 0.000 1.034 129 V CA -0.498 61.833 62.300 0.051 0.000 1.115 129 V CB 0.552 32.413 31.823 0.063 0.000 0.934 129 V HN 0.674 nan 8.190 nan 0.000 0.485 130 Q N 2.999 122.844 119.800 0.075 0.000 2.283 130 Q HA 0.174 4.565 4.340 0.085 0.000 0.301 130 Q C 1.349 177.411 176.000 0.104 0.000 1.063 130 Q CA 1.231 57.081 55.803 0.078 0.000 0.952 130 Q CB 0.435 29.200 28.738 0.046 0.000 1.166 130 Q HN 1.205 nan 8.270 nan 0.000 0.381 131 G N 2.587 111.457 108.800 0.117 0.000 2.258 131 G HA2 -0.370 3.641 3.960 0.085 0.000 0.233 131 G HA3 -0.370 3.641 3.960 0.085 0.000 0.233 131 G C 0.551 175.570 174.900 0.198 0.000 1.006 131 G CA 0.306 45.478 45.100 0.119 0.000 0.620 131 G HN 0.603 nan 8.290 nan 0.000 0.511 132 F N 1.479 121.501 119.950 0.120 0.000 2.026 132 F HA 0.053 4.631 4.527 0.085 0.000 0.296 132 F C 2.907 178.827 175.800 0.200 0.000 1.133 132 F CA 2.864 60.962 58.000 0.164 0.000 1.188 132 F CB -0.302 38.750 39.000 0.086 0.000 0.968 132 F HN 0.203 nan 8.300 nan 0.000 0.476 133 M N 0.065 119.801 119.600 0.226 0.000 2.082 133 M HA -0.174 4.357 4.480 0.085 0.000 0.258 133 M C -0.515 175.864 176.300 0.131 0.000 1.069 133 M CA 2.272 57.644 55.300 0.121 0.000 1.102 133 M CB -1.810 30.891 32.600 0.169 0.000 1.336 133 M HN 0.116 nan 8.290 nan 0.000 0.404 134 P HA -0.137 nan 4.420 nan 0.000 0.219 134 P C 1.291 178.726 177.300 0.224 0.000 1.150 134 P CA 1.224 64.411 63.100 0.146 0.000 0.814 134 P CB -0.288 31.471 31.700 0.097 0.000 0.787 135 H N -1.736 117.365 119.070 0.051 0.000 2.333 135 H HA -0.111 4.496 4.556 0.085 0.000 0.302 135 H C 1.919 177.266 175.328 0.031 0.000 1.075 135 H CA 0.945 57.006 56.048 0.021 0.000 1.348 135 H CB -0.441 29.312 29.762 -0.016 0.000 1.393 135 H HN 0.009 nan 8.280 nan 0.000 0.509 136 F N 0.618 120.412 119.950 -0.259 0.000 2.161 136 F HA -0.246 4.332 4.527 0.085 0.000 0.300 136 F C 2.134 177.949 175.800 0.026 0.000 1.089 136 F CA 1.434 59.288 58.000 -0.243 0.000 1.282 136 F CB -0.514 38.168 39.000 -0.530 0.000 1.010 136 F HN 0.173 nan 8.300 nan 0.000 0.485 137 F N 1.042 121.054 119.950 0.104 0.000 2.186 137 F HA -0.060 4.518 4.527 0.085 0.000 0.299 137 F C 2.451 178.219 175.800 -0.053 0.000 1.090 137 F CA 1.466 59.497 58.000 0.051 0.000 1.307 137 F CB -0.440 38.619 39.000 0.099 0.000 1.019 137 F HN -0.174 nan 8.300 nan 0.000 0.489 138 R N -0.388 120.148 120.500 0.060 0.000 2.339 138 R HA 0.007 4.398 4.340 0.085 0.000 0.199 138 R C 1.018 177.179 176.300 -0.233 0.000 1.018 138 R CA 0.597 56.672 56.100 -0.042 0.000 1.036 138 R CB -0.070 30.297 30.300 0.110 0.000 0.899 138 R HN 0.359 nan 8.270 nan 0.000 0.473 139 L N -2.343 118.640 121.223 -0.400 0.000 2.600 139 L HA 0.267 4.658 4.340 0.085 0.000 0.213 139 L C 0.455 176.759 176.870 -0.943 0.000 1.045 139 L CA 1.041 55.479 54.840 -0.670 0.000 0.863 139 L CB 0.327 41.892 42.059 -0.823 0.000 1.189 139 L HN 0.049 nan 8.230 nan 0.000 0.484 140 F N -0.972 118.637 119.950 -0.568 0.000 2.682 140 F HA 0.303 4.881 4.527 0.085 0.000 0.308 140 F C 0.426 175.952 175.800 -0.457 0.000 1.093 140 F CA -0.600 57.095 58.000 -0.507 0.000 1.244 140 F CB 0.277 38.807 39.000 -0.783 0.000 1.052 140 F HN -0.216 nan 8.300 nan 0.000 0.573 141 R N 1.022 121.201 120.500 -0.535 0.000 3.322 141 R HA -0.174 4.217 4.340 0.085 0.000 0.253 141 R C -0.835 175.180 176.300 -0.474 0.000 0.987 141 R CA 0.542 56.136 56.100 -0.843 0.000 0.666 141 R CB -2.768 27.238 30.300 -0.489 0.000 1.072 141 R HN 0.275 nan 8.270 nan 0.000 0.447 142 S N -1.359 114.219 115.700 -0.202 0.000 2.579 142 S HA 0.586 5.107 4.470 0.085 0.000 0.272 142 S C -0.095 174.841 174.600 0.561 0.000 1.141 142 S CA -0.406 57.928 58.200 0.223 0.000 0.843 142 S CB 2.682 65.993 63.200 0.185 0.000 1.122 142 S HN 0.308 nan 8.310 nan 0.000 0.468 143 T N -1.268 113.536 114.554 0.417 0.000 2.895 143 T HA 0.659 5.060 4.350 0.085 0.000 0.283 143 T C 0.147 174.895 174.700 0.080 0.000 1.014 143 T CA -0.884 61.392 62.100 0.293 0.000 1.037 143 T CB 0.971 69.940 68.868 0.168 0.000 1.006 143 T HN 0.821 nan 8.240 nan 0.000 0.468 144 V N 0.646 120.529 119.914 -0.053 0.000 2.479 144 V HA 0.375 4.546 4.120 0.085 0.000 0.281 144 V C 0.080 176.082 176.094 -0.153 0.000 1.031 144 V CA -0.745 61.429 62.300 -0.210 0.000 1.038 144 V CB -0.527 31.187 31.823 -0.182 0.000 0.981 144 V HN 0.858 nan 8.190 nan 0.000 0.478 145 K N 4.868 125.112 120.400 -0.260 0.000 2.339 145 K HA 0.337 4.709 4.320 0.085 0.000 0.286 145 K C -0.282 176.265 176.600 -0.089 0.000 1.050 145 K CA -0.052 56.116 56.287 -0.198 0.000 0.956 145 K CB 0.867 33.130 32.500 -0.394 0.000 0.990 145 K HN 0.793 nan 8.250 nan 0.000 0.475 146 Q N 2.271 122.048 119.800 -0.038 0.000 2.340 146 Q HA 0.323 4.714 4.340 0.085 0.000 0.259 146 Q C -0.476 175.504 176.000 -0.034 0.000 0.964 146 Q CA -0.804 54.987 55.803 -0.020 0.000 0.900 146 Q CB 1.632 30.359 28.738 -0.018 0.000 1.228 146 Q HN 0.462 nan 8.270 nan 0.000 0.449 147 V N -1.261 118.602 119.914 -0.085 0.000 3.001 147 V HA 0.546 4.717 4.120 0.085 0.000 0.314 147 V C -0.945 174.965 176.094 -0.306 0.000 1.099 147 V CA -1.154 61.008 62.300 -0.230 0.000 0.989 147 V CB 2.272 33.858 31.823 -0.395 0.000 1.040 147 V HN 0.573 nan 8.190 nan 0.000 0.434 148 D N 1.451 121.690 120.400 -0.268 0.000 2.396 148 D HA 0.437 5.128 4.640 0.085 0.000 0.225 148 D C 0.187 176.345 176.300 -0.236 0.000 1.121 148 D CA -0.351 53.548 54.000 -0.169 0.000 0.853 148 D CB 0.768 41.519 40.800 -0.081 0.000 1.043 148 D HN 0.468 nan 8.370 nan 0.000 0.500 149 F N 1.524 121.460 119.950 -0.024 0.000 2.802 149 F HA 0.001 4.579 4.527 0.085 0.000 0.300 149 F C 2.309 178.093 175.800 -0.027 0.000 1.168 149 F CA 0.122 58.103 58.000 -0.031 0.000 1.433 149 F CB 0.032 39.005 39.000 -0.045 0.000 1.115 149 F HN 0.306 nan 8.300 nan 0.000 0.582 150 S N -0.292 115.464 115.700 0.093 0.000 2.357 150 S HA -0.151 4.370 4.470 0.085 0.000 0.221 150 S C 1.161 175.779 174.600 0.031 0.000 1.031 150 S CA 0.858 59.090 58.200 0.054 0.000 0.982 150 S CB -0.455 62.761 63.200 0.027 0.000 0.853 150 S HN 0.527 nan 8.310 nan 0.000 0.458 151 E N 3.411 123.613 120.200 0.004 0.000 2.110 151 E HA 0.192 4.593 4.350 0.085 0.000 0.300 151 E C 1.294 177.894 176.600 -0.000 0.000 1.278 151 E CA -0.133 56.262 56.400 -0.007 0.000 1.365 151 E CB -0.217 29.466 29.700 -0.027 0.000 1.283 151 E HN 0.320 nan 8.360 nan 0.000 0.490 152 V N -0.171 119.763 119.914 0.032 0.000 2.242 152 V HA -0.402 3.769 4.120 0.085 0.000 0.257 152 V C 1.829 177.950 176.094 0.045 0.000 1.073 152 V CA 1.935 64.270 62.300 0.058 0.000 1.058 152 V CB -0.521 31.338 31.823 0.060 0.000 0.664 152 V HN 0.352 nan 8.190 nan 0.000 0.451 153 E N -0.410 119.808 120.200 0.031 0.000 2.265 153 E HA -0.120 4.281 4.350 0.085 0.000 0.196 153 E C 2.324 178.953 176.600 0.049 0.000 0.996 153 E CA 0.828 57.251 56.400 0.039 0.000 0.832 153 E CB -0.341 29.372 29.700 0.021 0.000 0.756 153 E HN 0.574 nan 8.360 nan 0.000 0.491 154 R N 0.096 120.604 120.500 0.014 0.000 2.080 154 R HA 0.140 4.531 4.340 0.085 0.000 0.222 154 R C 2.085 178.408 176.300 0.038 0.000 1.107 154 R CA 0.962 57.069 56.100 0.012 0.000 0.980 154 R CB -0.408 29.869 30.300 -0.038 0.000 0.879 154 R HN 0.118 nan 8.270 nan 0.000 0.439 155 A N 0.905 123.697 122.820 -0.047 0.000 1.877 155 A HA -0.162 4.209 4.320 0.085 0.000 0.216 155 A C 2.259 179.789 177.584 -0.090 0.000 1.186 155 A CA 1.393 53.330 52.037 -0.168 0.000 0.620 155 A CB -0.470 18.326 19.000 -0.340 0.000 0.822 155 A HN 0.216 nan 8.150 nan 0.000 0.443 156 R N -1.694 118.812 120.500 0.011 0.000 2.083 156 R HA -0.175 4.216 4.340 0.085 0.000 0.237 156 R C 2.007 178.323 176.300 0.025 0.000 1.137 156 R CA 1.919 58.032 56.100 0.022 0.000 0.951 156 R CB -0.457 29.878 30.300 0.058 0.000 0.851 156 R HN 0.564 nan 8.270 nan 0.000 0.434 157 F N 1.122 121.043 119.950 -0.049 0.000 2.102 157 F HA -0.186 4.392 4.527 0.085 0.000 0.298 157 F C 1.940 177.722 175.800 -0.031 0.000 1.105 157 F CA 1.537 59.521 58.000 -0.028 0.000 1.239 157 F CB -0.223 38.766 39.000 -0.019 0.000 0.991 157 F HN -0.025 nan 8.300 nan 0.000 0.474 158 I N 0.798 121.446 120.570 0.130 0.000 2.151 158 I HA -0.329 3.892 4.170 0.085 0.000 0.243 158 I C 2.516 178.548 176.117 -0.143 0.000 1.080 158 I CA 2.167 63.483 61.300 0.027 0.000 1.339 158 I CB -0.644 37.374 38.000 0.029 0.000 1.039 158 I HN 0.417 nan 8.210 nan 0.000 0.409 159 I N -0.851 119.522 120.570 -0.328 0.000 2.333 159 I HA -0.166 4.055 4.170 0.085 0.000 0.246 159 I C 2.182 178.228 176.117 -0.118 0.000 1.106 159 I CA 1.491 62.510 61.300 -0.468 0.000 1.411 159 I CB -0.494 36.997 38.000 -0.848 0.000 1.082 159 I HN 0.092 nan 8.210 nan 0.000 0.420 160 N N 1.383 119.996 118.700 -0.144 0.000 2.149 160 N HA -0.240 4.552 4.740 0.085 0.000 0.188 160 N C 1.489 176.920 175.510 -0.131 0.000 1.019 160 N CA 1.968 54.958 53.050 -0.099 0.000 0.857 160 N CB -0.523 37.897 38.487 -0.111 0.000 0.997 160 N HN 0.546 nan 8.380 nan 0.000 0.426 161 D N -1.067 119.160 120.400 -0.289 0.000 2.224 161 D HA -0.088 4.603 4.640 0.085 0.000 0.205 161 D C 1.721 178.007 176.300 -0.024 0.000 0.965 161 D CA 0.425 54.244 54.000 -0.302 0.000 0.852 161 D CB -0.020 40.404 40.800 -0.626 0.000 0.947 161 D HN 0.325 nan 8.370 nan 0.000 0.494 162 W N 0.158 121.422 121.300 -0.059 0.000 2.381 162 W HA -0.134 4.578 4.660 0.085 0.000 0.301 162 W C 1.912 178.544 176.519 0.190 0.000 1.205 162 W CA 1.049 58.478 57.345 0.139 0.000 1.285 162 W CB -0.308 29.298 29.460 0.243 0.000 1.133 162 W HN -0.203 nan 8.180 nan 0.000 0.521 163 V N 1.253 121.360 119.914 0.322 0.000 2.295 163 V HA -0.328 3.843 4.120 0.085 0.000 0.246 163 V C 2.445 178.530 176.094 -0.016 0.000 1.049 163 V CA 2.352 64.747 62.300 0.158 0.000 1.024 163 V CB -1.063 30.877 31.823 0.196 0.000 0.648 163 V HN 0.159 nan 8.190 nan 0.000 0.447 164 K N 0.240 120.620 120.400 -0.033 0.000 2.063 164 K HA -0.238 4.133 4.320 0.085 0.000 0.208 164 K C 2.300 178.807 176.600 -0.156 0.000 1.048 164 K CA 2.133 58.371 56.287 -0.081 0.000 0.928 164 K CB -0.328 32.120 32.500 -0.087 0.000 0.713 164 K HN 0.693 nan 8.250 nan 0.000 0.442 165 T N -2.500 111.926 114.554 -0.214 0.000 2.951 165 T HA -0.096 4.305 4.350 0.085 0.000 0.268 165 T C 1.369 175.740 174.700 -0.548 0.000 1.073 165 T CA 1.186 63.075 62.100 -0.351 0.000 1.134 165 T CB -0.334 68.311 68.868 -0.372 0.000 0.884 165 T HN 0.351 nan 8.240 nan 0.000 0.479 166 H N 1.243 120.050 119.070 -0.439 0.000 2.548 166 H HA 0.226 4.833 4.556 0.085 0.000 0.265 166 H C 1.711 176.858 175.328 -0.301 0.000 0.969 166 H CA 1.315 57.080 56.048 -0.472 0.000 1.155 166 H CB 0.257 29.526 29.762 -0.822 0.000 1.394 166 H HN 0.598 nan 8.280 nan 0.000 0.570 167 T N -2.376 112.078 114.554 -0.166 0.000 3.215 167 T HA 0.192 4.593 4.350 0.085 0.000 0.271 167 T C 0.445 175.030 174.700 -0.193 0.000 1.012 167 T CA -0.638 61.429 62.100 -0.056 0.000 0.899 167 T CB -0.053 68.845 68.868 0.050 0.000 1.089 167 T HN -0.088 nan 8.240 nan 0.000 0.552 168 K N 1.168 121.333 120.400 -0.392 0.000 3.012 168 K HA -0.164 4.207 4.320 0.085 0.000 0.259 168 K C 1.300 177.774 176.600 -0.211 0.000 0.989 168 K CA 1.001 57.039 56.287 -0.416 0.000 0.728 168 K CB -1.999 30.051 32.500 -0.750 0.000 1.260 168 K HN 1.043 nan 8.250 nan 0.000 0.480 169 G N -1.451 107.262 108.800 -0.146 0.000 2.176 169 G HA2 -0.389 3.622 3.960 0.085 0.000 0.253 169 G HA3 -0.389 3.622 3.960 0.085 0.000 0.253 169 G C 0.908 175.788 174.900 -0.033 0.000 0.979 169 G CA 0.439 45.489 45.100 -0.082 0.000 0.641 169 G HN 0.299 nan 8.290 nan 0.000 0.530 170 M N -0.154 119.443 119.600 -0.005 0.000 2.123 170 M HA 0.191 4.722 4.480 0.085 0.000 0.263 170 M C 0.965 177.288 176.300 0.038 0.000 1.069 170 M CA 1.378 56.701 55.300 0.038 0.000 1.133 170 M CB -0.039 32.621 32.600 0.100 0.000 1.356 170 M HN 0.154 nan 8.290 nan 0.000 0.415 171 I N 1.748 122.341 120.570 0.039 0.000 2.337 171 I HA 0.164 4.385 4.170 0.085 0.000 0.285 171 I C -0.109 176.021 176.117 0.022 0.000 1.041 171 I CA -0.173 61.154 61.300 0.045 0.000 1.199 171 I CB 0.287 38.331 38.000 0.073 0.000 1.370 171 I HN 0.093 nan 8.210 nan 0.000 0.470 172 S N 4.062 119.771 115.700 0.015 0.000 2.482 172 S HA 0.496 5.017 4.470 0.085 0.000 0.303 172 S C 0.102 174.708 174.600 0.011 0.000 1.091 172 S CA -0.737 57.463 58.200 -0.000 0.000 1.057 172 S CB 1.940 65.135 63.200 -0.008 0.000 1.031 172 S HN 0.724 nan 8.310 nan 0.000 0.485 173 N N -0.087 118.614 118.700 0.003 0.000 2.806 173 N HA -0.138 4.653 4.740 0.085 0.000 0.248 173 N C 0.187 175.711 175.510 0.024 0.000 1.081 173 N CA 0.646 53.703 53.050 0.013 0.000 0.680 173 N CB -1.349 37.151 38.487 0.021 0.000 0.941 173 N HN 0.729 nan 8.380 nan 0.000 0.554 174 L N -0.302 120.937 121.223 0.027 0.000 2.083 174 L HA 0.180 4.571 4.340 0.085 0.000 0.209 174 L C 0.269 177.159 176.870 0.032 0.000 1.083 174 L CA 1.799 56.664 54.840 0.042 0.000 0.752 174 L CB -0.015 42.079 42.059 0.059 0.000 0.899 174 L HN 0.409 nan 8.230 nan 0.000 0.433 175 L N 0.458 121.692 121.223 0.019 0.000 2.265 175 L HA 0.537 4.928 4.340 0.085 0.000 0.289 175 L C 0.769 177.651 176.870 0.021 0.000 1.033 175 L CA 0.133 54.982 54.840 0.016 0.000 0.814 175 L CB 0.524 42.586 42.059 0.004 0.000 1.203 175 L HN 0.119 nan 8.230 nan 0.000 0.423 176 G N 2.169 110.983 108.800 0.022 0.000 2.563 176 G HA2 0.215 4.226 3.960 0.085 0.000 0.283 176 G HA3 0.215 4.226 3.960 0.085 0.000 0.283 176 G C 0.759 175.673 174.900 0.024 0.000 1.309 176 G CA -0.400 44.714 45.100 0.024 0.000 1.022 176 G HN 0.649 nan 8.290 nan 0.000 0.501 177 K N -0.490 119.925 120.400 0.024 0.000 2.032 177 K HA -0.084 4.287 4.320 0.085 0.000 0.209 177 K C 2.340 178.951 176.600 0.019 0.000 1.048 177 K CA 1.324 57.625 56.287 0.024 0.000 0.927 177 K CB -0.290 32.224 32.500 0.023 0.000 0.712 177 K HN 0.453 nan 8.250 nan 0.000 0.441 178 G N -0.267 108.542 108.800 0.014 0.000 3.210 178 G HA2 0.050 4.061 3.960 0.085 0.000 0.220 178 G HA3 0.050 4.061 3.960 0.085 0.000 0.220 178 G C 1.010 175.911 174.900 0.002 0.000 1.200 178 G CA 0.458 45.563 45.100 0.008 0.000 0.834 178 G HN 0.288 nan 8.290 nan 0.000 0.524 179 A N -0.642 122.181 122.820 0.005 0.000 2.132 179 A HA 0.577 4.948 4.320 0.085 0.000 0.213 179 A C 0.443 178.016 177.584 -0.018 0.000 1.154 179 A CA 0.444 52.479 52.037 -0.005 0.000 0.753 179 A CB 0.575 19.578 19.000 0.004 0.000 0.826 179 A HN 0.234 nan 8.150 nan 0.000 0.469 180 V N 1.341 121.254 119.914 -0.001 0.000 2.851 180 V HA 0.470 4.641 4.120 0.085 0.000 0.307 180 V C -1.718 174.389 176.094 0.021 0.000 1.129 180 V CA -0.553 61.750 62.300 0.004 0.000 0.932 180 V CB 2.294 34.166 31.823 0.081 0.000 1.024 180 V HN 0.631 nan 8.190 nan 0.000 0.426 181 D N 2.031 122.428 120.400 -0.004 0.000 2.732 181 D HA 0.258 4.949 4.640 0.085 0.000 0.292 181 D C 0.749 177.065 176.300 0.027 0.000 1.135 181 D CA -0.611 53.396 54.000 0.012 0.000 1.071 181 D CB 0.696 41.487 40.800 -0.014 0.000 1.457 181 D HN 0.357 nan 8.370 nan 0.000 0.547 182 Q N -0.124 119.694 119.800 0.031 0.000 2.291 182 Q HA -0.093 4.298 4.340 0.085 0.000 0.206 182 Q C 1.442 177.443 176.000 0.002 0.000 0.976 182 Q CA 1.284 57.114 55.803 0.045 0.000 0.875 182 Q CB -0.425 28.330 28.738 0.029 0.000 0.927 182 Q HN 0.610 nan 8.270 nan 0.000 0.450 183 L N 1.574 122.768 121.223 -0.048 0.000 2.554 183 L HA 0.094 4.485 4.340 0.085 0.000 0.226 183 L C 0.527 177.281 176.870 -0.193 0.000 1.137 183 L CA 0.054 54.839 54.840 -0.092 0.000 0.863 183 L CB -0.151 41.863 42.059 -0.075 0.000 0.985 183 L HN -0.016 nan 8.230 nan 0.000 0.451 184 T N 0.981 115.363 114.554 -0.287 0.000 2.769 184 T HA 0.099 4.500 4.350 0.085 0.000 0.293 184 T C 1.211 175.449 174.700 -0.770 0.000 0.931 184 T CA -0.145 61.600 62.100 -0.591 0.000 1.139 184 T CB 0.823 69.195 68.868 -0.827 0.000 0.881 184 T HN 0.136 nan 8.240 nan 0.000 0.532 185 R N 1.613 121.784 120.500 -0.549 0.000 2.254 185 R HA 0.333 4.724 4.340 0.085 0.000 0.193 185 R C -0.076 176.031 176.300 -0.321 0.000 0.929 185 R CA 0.062 55.947 56.100 -0.358 0.000 1.038 185 R CB -0.035 30.109 30.300 -0.260 0.000 1.009 185 R HN 0.464 nan 8.270 nan 0.000 0.512 186 L N -0.651 120.322 121.223 -0.416 0.000 2.505 186 L HA 0.485 4.876 4.340 0.085 0.000 0.259 186 L C -1.808 174.946 176.870 -0.193 0.000 0.952 186 L CA -0.834 53.871 54.840 -0.225 0.000 0.840 186 L CB 2.531 44.459 42.059 -0.219 0.000 1.358 186 L HN -0.247 nan 8.230 nan 0.000 0.409 187 V N 5.599 125.505 119.914 -0.014 0.000 2.610 187 V HA 0.621 4.792 4.120 0.085 0.000 0.298 187 V C -1.718 174.433 176.094 0.095 0.000 1.067 187 V CA -0.310 62.008 62.300 0.029 0.000 0.894 187 V CB 1.807 33.662 31.823 0.054 0.000 1.015 187 V HN 0.695 nan 8.190 nan 0.000 0.432 188 L N 7.329 128.573 121.223 0.034 0.000 2.295 188 L HA 0.787 5.178 4.340 0.085 0.000 0.285 188 L C -0.178 176.709 176.870 0.027 0.000 1.035 188 L CA -0.127 54.719 54.840 0.010 0.000 0.806 188 L CB 1.805 43.858 42.059 -0.010 0.000 1.214 188 L HN 0.517 nan 8.230 nan 0.000 0.426 189 V N 2.176 122.093 119.914 0.005 0.000 2.876 189 V HA 0.581 4.752 4.120 0.085 0.000 0.312 189 V C -0.747 175.401 176.094 0.091 0.000 1.085 189 V CA -0.847 61.490 62.300 0.063 0.000 0.945 189 V CB 2.292 34.189 31.823 0.123 0.000 1.017 189 V HN 0.802 nan 8.190 nan 0.000 0.428 190 N N 1.743 120.534 118.700 0.152 0.000 2.296 190 N HA 0.759 5.550 4.740 0.085 0.000 0.294 190 N C -0.932 174.700 175.510 0.203 0.000 1.033 190 N CA -0.199 52.937 53.050 0.143 0.000 0.839 190 N CB 2.125 40.616 38.487 0.007 0.000 1.395 190 N HN 1.047 nan 8.380 nan 0.000 0.479 191 A N 2.768 125.704 122.820 0.193 0.000 2.311 191 A HA 0.651 5.022 4.320 0.085 0.000 0.306 191 A C -1.668 175.975 177.584 0.099 0.000 1.189 191 A CA -0.532 51.576 52.037 0.119 0.000 0.791 191 A CB 0.552 19.526 19.000 -0.043 0.000 1.172 191 A HN 0.636 nan 8.150 nan 0.000 0.481 192 L N 2.787 124.097 121.223 0.145 0.000 2.362 192 L HA 0.753 5.144 4.340 0.085 0.000 0.275 192 L C -1.446 175.621 176.870 0.327 0.000 0.998 192 L CA -0.593 54.362 54.840 0.192 0.000 0.820 192 L CB 1.501 43.634 42.059 0.124 0.000 1.270 192 L HN 0.638 nan 8.230 nan 0.000 0.415 193 Y N 5.572 125.969 120.300 0.162 0.000 2.425 193 Y HA 0.668 5.270 4.550 0.086 0.000 0.344 193 Y C -1.954 174.091 175.900 0.242 0.000 0.969 193 Y CA -1.127 57.071 58.100 0.163 0.000 1.052 193 Y CB 1.716 40.204 38.460 0.047 0.000 1.215 193 Y HN 0.572 nan 8.280 nan 0.000 0.451 194 F N 7.571 127.179 119.950 -0.571 0.000 2.579 194 F HA 0.431 5.008 4.527 0.084 0.000 0.325 194 F C -1.752 173.577 175.800 -0.785 0.000 1.162 194 F CA -0.970 56.728 58.000 -0.504 0.000 0.946 194 F CB 1.145 40.056 39.000 -0.148 0.000 1.211 194 F HN 0.624 nan 8.300 nan 0.000 0.447 195 N N 4.456 122.420 118.700 -1.227 0.000 2.626 195 N HA 0.500 5.291 4.740 0.085 0.000 0.249 195 N C -1.055 173.856 175.510 -0.998 0.000 1.021 195 N CA -0.077 52.332 53.050 -1.068 0.000 0.886 195 N CB 1.534 39.684 38.487 -0.561 0.000 1.149 195 N HN 0.885 nan 8.380 nan 0.000 0.517 196 G N 1.924 109.909 108.800 -1.358 0.000 2.566 196 G HA2 0.368 4.379 3.960 0.085 0.000 0.311 196 G HA3 0.368 4.379 3.960 0.085 0.000 0.311 196 G C -0.913 173.696 174.900 -0.485 0.000 1.322 196 G CA -0.360 44.251 45.100 -0.815 0.000 0.969 196 G HN 0.498 nan 8.290 nan 0.000 0.490 197 Q N 0.616 120.223 119.800 -0.322 0.000 2.243 197 Q HA 0.239 4.630 4.340 0.085 0.000 0.252 197 Q C -0.579 175.360 176.000 -0.103 0.000 0.909 197 Q CA -0.463 55.115 55.803 -0.376 0.000 0.922 197 Q CB 1.992 30.376 28.738 -0.589 0.000 1.215 197 Q HN 0.659 nan 8.270 nan 0.000 0.427 198 W N 2.267 123.580 121.300 0.022 0.000 2.231 198 W HA -0.053 4.659 4.660 0.088 0.000 0.341 198 W C 1.494 178.015 176.519 0.003 0.000 1.298 198 W CA -0.026 57.313 57.345 -0.009 0.000 1.266 198 W CB 0.492 29.945 29.460 -0.011 0.000 1.172 198 W HN 0.715 nan 8.180 nan 0.000 0.568 199 K N 0.684 121.285 120.400 0.335 0.000 2.057 199 K HA -0.116 4.255 4.320 0.085 0.000 0.206 199 K C 0.664 177.351 176.600 0.144 0.000 1.050 199 K CA 1.510 57.938 56.287 0.235 0.000 0.935 199 K CB -0.058 32.550 32.500 0.181 0.000 0.715 199 K HN 0.490 nan 8.250 nan 0.000 0.439 200 T N 0.947 115.553 114.554 0.087 0.000 3.060 200 T HA 0.397 4.798 4.350 0.085 0.000 0.367 200 T C -2.722 171.928 174.700 -0.084 0.000 1.229 200 T CA -2.275 59.814 62.100 -0.018 0.000 1.104 200 T CB 1.451 70.265 68.868 -0.091 0.000 1.083 200 T HN -0.085 nan 8.240 nan 0.000 0.524 201 P HA 0.188 nan 4.420 nan 0.000 0.267 201 P C -0.487 176.789 177.300 -0.042 0.000 1.201 201 P CA -0.338 62.824 63.100 0.103 0.000 0.775 201 P CB 0.286 32.067 31.700 0.135 0.000 0.854 202 F N 2.622 122.548 119.950 -0.039 0.000 2.389 202 F HA 0.300 4.879 4.527 0.086 0.000 0.337 202 F C -1.366 174.430 175.800 -0.007 0.000 1.112 202 F CA -1.682 56.280 58.000 -0.062 0.000 1.192 202 F CB 0.105 39.045 39.000 -0.100 0.000 1.185 202 F HN 0.217 nan 8.300 nan 0.000 0.552 203 P HA 0.145 nan 4.420 nan 0.000 0.280 203 P C -0.618 176.746 177.300 0.108 0.000 1.244 203 P CA -0.278 62.884 63.100 0.103 0.000 0.784 203 P CB 1.250 32.988 31.700 0.063 0.000 0.913 204 D N 0.853 121.300 120.400 0.078 0.000 2.309 204 D HA -0.125 4.566 4.640 0.085 0.000 0.212 204 D C 1.752 178.087 176.300 0.057 0.000 0.968 204 D CA 1.412 55.449 54.000 0.062 0.000 0.882 204 D CB -0.111 40.716 40.800 0.045 0.000 0.918 204 D HN 0.289 nan 8.370 nan 0.000 0.503 205 S N -0.201 115.531 115.700 0.053 0.000 2.343 205 S HA -0.119 4.402 4.470 0.085 0.000 0.219 205 S C 1.940 176.571 174.600 0.052 0.000 1.033 205 S CA 0.878 59.103 58.200 0.042 0.000 1.014 205 S CB -0.328 62.888 63.200 0.028 0.000 0.915 205 S HN 0.146 nan 8.310 nan 0.000 0.435 206 S N 1.297 117.039 115.700 0.070 0.000 2.603 206 S HA 0.046 4.567 4.470 0.085 0.000 0.229 206 S C 0.469 175.192 174.600 0.206 0.000 0.972 206 S CA 0.305 58.559 58.200 0.089 0.000 0.935 206 S CB -0.359 62.899 63.200 0.097 0.000 0.769 206 S HN 0.463 nan 8.310 nan 0.000 0.536 207 T N 4.327 118.973 114.554 0.154 0.000 2.738 207 T HA 0.189 4.590 4.350 0.085 0.000 0.293 207 T C -0.040 174.768 174.700 0.181 0.000 0.913 207 T CA -0.210 61.970 62.100 0.133 0.000 1.103 207 T CB -0.062 68.832 68.868 0.045 0.000 0.880 207 T HN 0.472 nan 8.240 nan 0.000 0.526 208 H N 1.562 120.626 119.070 -0.010 0.000 2.928 208 H HA 0.568 5.144 4.556 0.034 0.000 0.371 208 H C -0.669 174.659 175.328 -0.001 0.000 1.186 208 H CA -1.421 54.626 56.048 -0.002 0.000 1.134 208 H CB 0.973 30.737 29.762 0.002 0.000 1.824 208 H HN 0.256 nan 8.280 nan 0.000 0.554 209 R N 1.403 121.906 120.500 0.006 0.000 2.490 209 R HA 0.418 4.809 4.340 0.085 0.000 0.278 209 R C 0.132 176.414 176.300 -0.031 0.000 1.069 209 R CA -0.822 55.247 56.100 -0.051 0.000 1.080 209 R CB 0.890 31.198 30.300 0.012 0.000 1.030 209 R HN 0.659 nan 8.270 nan 0.000 0.491 210 R N 1.159 121.627 120.500 -0.054 0.000 2.778 210 R HA 0.486 4.877 4.340 0.085 0.000 0.277 210 R C -0.967 175.365 176.300 0.054 0.000 0.977 210 R CA -0.643 55.463 56.100 0.010 0.000 0.950 210 R CB 0.912 31.192 30.300 -0.033 0.000 1.165 210 R HN 0.428 nan 8.270 nan 0.000 0.474 211 L N 3.427 124.708 121.223 0.097 0.000 2.322 211 L HA 0.531 4.922 4.340 0.085 0.000 0.269 211 L C -0.586 176.412 176.870 0.214 0.000 1.012 211 L CA -0.748 54.177 54.840 0.141 0.000 0.815 211 L CB 1.129 43.270 42.059 0.136 0.000 1.295 211 L HN 0.833 nan 8.230 nan 0.000 0.438 212 F N 2.586 122.571 119.950 0.059 0.000 2.284 212 F HA -0.261 4.304 4.527 0.063 0.000 0.197 212 F C 1.063 176.914 175.800 0.085 0.000 1.023 212 F CA 0.623 58.657 58.000 0.057 0.000 0.858 212 F CB -0.783 38.236 39.000 0.031 0.000 0.933 212 F HN 0.733 nan 8.300 nan 0.000 0.803 213 H N 5.065 123.972 119.070 -0.271 0.000 2.573 213 H HA 0.052 4.650 4.556 0.069 0.000 0.279 213 H C 1.475 176.480 175.328 -0.539 0.000 1.066 213 H CA 1.245 57.118 56.048 -0.292 0.000 1.179 213 H CB -0.041 29.639 29.762 -0.136 0.000 1.303 213 H HN 0.460 nan 8.280 nan 0.000 0.626 214 K N 0.162 119.691 120.400 -1.452 0.000 3.069 214 K HA -0.207 4.164 4.320 0.085 0.000 0.267 214 K C -0.182 175.926 176.600 -0.820 0.000 1.082 214 K CA 0.821 56.200 56.287 -1.513 0.000 0.782 214 K CB -2.005 30.053 32.500 -0.738 0.000 1.230 214 K HN 0.502 nan 8.250 nan 0.000 0.488 215 S N 1.174 116.477 115.700 -0.661 0.000 2.558 215 S HA -0.013 4.508 4.470 0.085 0.000 0.288 215 S C -0.026 174.496 174.600 -0.131 0.000 1.318 215 S CA -0.208 57.804 58.200 -0.314 0.000 1.056 215 S CB 0.400 63.550 63.200 -0.085 0.000 0.853 215 S HN 0.152 nan 8.310 nan 0.000 0.505 216 D N 3.880 124.228 120.400 -0.086 0.000 2.482 216 D HA 0.292 4.983 4.640 0.085 0.000 0.244 216 D C 1.056 177.370 176.300 0.023 0.000 1.242 216 D CA 0.726 54.714 54.000 -0.020 0.000 1.097 216 D CB -0.101 40.686 40.800 -0.022 0.000 1.109 216 D HN 0.770 nan 8.370 nan 0.000 0.510 217 G N -0.051 108.787 108.800 0.063 0.000 4.172 217 G HA2 -0.107 3.904 3.960 0.085 0.000 0.204 217 G HA3 -0.107 3.904 3.960 0.085 0.000 0.204 217 G C 0.382 175.346 174.900 0.106 0.000 1.256 217 G CA 0.389 45.532 45.100 0.071 0.000 0.886 217 G HN 0.537 nan 8.290 nan 0.000 0.344 218 S N -1.651 114.143 115.700 0.156 0.000 2.930 218 S HA 0.656 5.177 4.470 0.085 0.000 0.306 218 S C -1.256 173.547 174.600 0.338 0.000 1.238 218 S CA 0.843 59.155 58.200 0.187 0.000 1.000 218 S CB 1.027 64.289 63.200 0.104 0.000 1.342 218 S HN 0.800 nan 8.310 nan 0.000 0.575 219 T N 1.177 115.888 114.554 0.263 0.000 2.902 219 T HA 0.734 5.135 4.350 0.085 0.000 0.283 219 T C -0.855 173.970 174.700 0.209 0.000 1.009 219 T CA -0.095 62.217 62.100 0.353 0.000 1.051 219 T CB 0.624 69.608 68.868 0.193 0.000 0.999 219 T HN 1.103 nan 8.240 nan 0.000 0.474 220 V N 1.233 121.269 119.914 0.203 0.000 3.114 220 V HA 0.778 4.949 4.120 0.085 0.000 0.308 220 V C -0.298 175.864 176.094 0.113 0.000 1.168 220 V CA -1.003 61.376 62.300 0.130 0.000 1.015 220 V CB 1.871 33.764 31.823 0.117 0.000 1.050 220 V HN 0.756 nan 8.190 nan 0.000 0.433 221 S N 1.732 117.478 115.700 0.076 0.000 2.567 221 S HA 0.511 5.032 4.470 0.085 0.000 0.262 221 S C -0.408 174.208 174.600 0.026 0.000 1.237 221 S CA -0.389 57.844 58.200 0.054 0.000 1.093 221 S CB 0.019 63.245 63.200 0.044 0.000 1.095 221 S HN 0.841 nan 8.310 nan 0.000 0.489 222 V N 7.794 127.716 119.914 0.013 0.000 2.415 222 V HA 0.264 4.435 4.120 0.085 0.000 0.267 222 V C -2.034 174.017 176.094 -0.071 0.000 1.042 222 V CA -1.687 60.597 62.300 -0.026 0.000 1.000 222 V CB 0.291 32.082 31.823 -0.053 0.000 1.015 222 V HN 0.624 nan 8.190 nan 0.000 0.478 223 P HA 0.239 nan 4.420 nan 0.000 0.268 223 P C -0.445 176.741 177.300 -0.191 0.000 1.208 223 P CA -0.175 62.857 63.100 -0.114 0.000 0.777 223 P CB 0.481 32.137 31.700 -0.073 0.000 0.875 224 M N 2.437 121.841 119.600 -0.327 0.000 2.501 224 M HA 0.495 5.026 4.480 0.085 0.000 0.293 224 M C -1.125 175.004 176.300 -0.284 0.000 1.192 224 M CA -0.219 54.836 55.300 -0.409 0.000 0.886 224 M CB 1.830 33.944 32.600 -0.810 0.000 1.710 224 M HN 0.236 nan 8.290 nan 0.000 0.457 225 M N 2.062 121.526 119.600 -0.226 0.000 2.602 225 M HA 0.945 5.476 4.480 0.085 0.000 0.312 225 M C -1.064 175.219 176.300 -0.029 0.000 1.181 225 M CA -0.865 54.325 55.300 -0.184 0.000 0.910 225 M CB 2.386 34.630 32.600 -0.592 0.000 1.723 225 M HN 0.738 nan 8.290 nan 0.000 0.459 226 A N 2.097 125.038 122.820 0.201 0.000 2.594 226 A HA 0.824 5.195 4.320 0.085 0.000 0.295 226 A C -1.819 175.953 177.584 0.313 0.000 1.071 226 A CA -0.598 51.602 52.037 0.271 0.000 0.685 226 A CB 2.172 21.280 19.000 0.180 0.000 1.285 226 A HN 0.840 nan 8.150 nan 0.000 0.405 227 Q N -0.244 119.680 119.800 0.207 0.000 2.545 227 Q HA 0.629 5.020 4.340 0.085 0.000 0.273 227 Q C -1.592 174.460 176.000 0.087 0.000 0.975 227 Q CA -0.674 55.175 55.803 0.076 0.000 0.876 227 Q CB 1.357 30.036 28.738 -0.099 0.000 1.472 227 Q HN 0.509 nan 8.270 nan 0.000 0.389 228 T N 2.788 117.356 114.554 0.024 0.000 2.779 228 T HA 0.675 5.076 4.350 0.085 0.000 0.280 228 T C -0.804 173.823 174.700 -0.123 0.000 0.987 228 T CA -0.484 61.617 62.100 0.001 0.000 0.966 228 T CB 0.859 69.712 68.868 -0.026 0.000 0.933 228 T HN 0.588 nan 8.240 nan 0.000 0.442 229 N N 1.377 119.909 118.700 -0.281 0.000 3.339 229 N HA 0.259 5.050 4.740 0.085 0.000 0.275 229 N C -1.724 173.298 175.510 -0.814 0.000 1.514 229 N CA -0.715 51.987 53.050 -0.580 0.000 0.879 229 N CB 1.508 39.540 38.487 -0.758 0.000 1.557 229 N HN 0.221 nan 8.380 nan 0.000 0.524 230 K N 0.769 120.707 120.400 -0.770 0.000 2.262 230 K HA 0.502 4.873 4.320 0.085 0.000 0.282 230 K C -1.205 174.968 176.600 -0.712 0.000 1.066 230 K CA 0.180 56.137 56.287 -0.550 0.000 0.901 230 K CB 0.038 32.359 32.500 -0.299 0.000 1.089 230 K HN 0.284 nan 8.250 nan 0.000 0.476 231 F N 1.473 121.381 119.950 -0.070 0.000 2.563 231 F HA 0.376 4.954 4.527 0.085 0.000 0.316 231 F C 0.728 176.525 175.800 -0.006 0.000 1.076 231 F CA -1.301 56.661 58.000 -0.063 0.000 0.921 231 F CB 1.486 40.440 39.000 -0.076 0.000 1.209 231 F HN 0.325 nan 8.300 nan 0.000 0.462 232 N N 1.954 120.766 118.700 0.186 0.000 2.492 232 N HA 0.095 4.886 4.740 0.085 0.000 0.262 232 N C -1.381 174.247 175.510 0.196 0.000 1.202 232 N CA 0.338 53.467 53.050 0.132 0.000 0.926 232 N CB 0.677 39.195 38.487 0.052 0.000 1.078 232 N HN 0.676 nan 8.380 nan 0.000 0.454 233 Y N 0.172 120.500 120.300 0.047 0.000 2.581 233 Y HA 0.426 5.025 4.550 0.083 0.000 0.337 233 Y C -0.901 175.026 175.900 0.046 0.000 1.108 233 Y CA -0.560 57.564 58.100 0.039 0.000 1.033 233 Y CB 1.803 40.299 38.460 0.060 0.000 1.318 233 Y HN 0.403 nan 8.280 nan 0.000 0.459 234 T N 3.513 117.650 114.554 -0.694 0.000 2.853 234 T HA 0.364 4.765 4.350 0.085 0.000 0.311 234 T C -2.161 172.049 174.700 -0.816 0.000 1.307 234 T CA -0.777 61.045 62.100 -0.463 0.000 1.019 234 T CB 1.436 70.204 68.868 -0.167 0.000 1.264 234 T HN 0.712 nan 8.240 nan 0.000 0.497 235 E N 3.010 123.008 120.200 -0.337 0.000 2.165 235 E HA 0.516 4.917 4.350 0.085 0.000 0.266 235 E C -1.482 174.964 176.600 -0.256 0.000 0.889 235 E CA -0.774 55.464 56.400 -0.269 0.000 0.756 235 E CB 1.606 31.359 29.700 0.089 0.000 1.131 235 E HN 0.373 nan 8.360 nan 0.000 0.411 236 F N 1.979 121.642 119.950 -0.478 0.000 2.458 236 F HA 0.475 5.052 4.527 0.083 0.000 0.330 236 F C -0.826 174.757 175.800 -0.361 0.000 1.082 236 F CA -0.527 57.293 58.000 -0.300 0.000 0.995 236 F CB 2.281 41.178 39.000 -0.172 0.000 1.170 236 F HN 0.336 nan 8.300 nan 0.000 0.478 237 T N 3.205 117.146 114.554 -1.021 0.000 2.930 237 T HA 0.268 4.669 4.350 0.085 0.000 0.313 237 T C -0.554 173.673 174.700 -0.788 0.000 1.019 237 T CA -0.748 60.948 62.100 -0.673 0.000 1.004 237 T CB 0.663 69.326 68.868 -0.343 0.000 0.987 237 T HN 0.749 nan 8.240 nan 0.000 0.456 238 T N 1.855 116.146 114.554 -0.438 0.000 2.932 238 T HA 0.162 4.563 4.350 0.085 0.000 0.312 238 T C -1.630 172.999 174.700 -0.119 0.000 1.071 238 T CA -1.289 60.688 62.100 -0.205 0.000 1.128 238 T CB 0.393 69.341 68.868 0.134 0.000 0.984 238 T HN 0.096 nan 8.240 nan 0.000 0.549 239 P HA -0.173 nan 4.420 nan 0.000 0.219 239 P C 0.927 178.201 177.300 -0.043 0.000 1.147 239 P CA 1.347 64.424 63.100 -0.039 0.000 0.821 239 P CB -0.053 31.644 31.700 -0.005 0.000 0.771 240 D N -2.112 118.239 120.400 -0.081 0.000 2.460 240 D HA 0.113 4.804 4.640 0.085 0.000 0.229 240 D C 0.851 177.121 176.300 -0.051 0.000 1.170 240 D CA 0.023 53.954 54.000 -0.116 0.000 0.827 240 D CB -0.921 39.725 40.800 -0.256 0.000 0.973 240 D HN 0.128 nan 8.370 nan 0.000 0.496 241 G N 1.208 110.021 108.800 0.022 0.000 2.314 241 G HA2 -0.264 3.747 3.960 0.085 0.000 0.292 241 G HA3 -0.264 3.747 3.960 0.085 0.000 0.292 241 G C -0.531 174.551 174.900 0.302 0.000 1.059 241 G CA -0.052 45.119 45.100 0.119 0.000 0.982 241 G HN 0.690 nan 8.290 nan 0.000 0.505 242 H N -1.277 117.810 119.070 0.029 0.000 2.505 242 H HA 0.413 5.022 4.556 0.087 0.000 0.338 242 H C -0.767 174.535 175.328 -0.045 0.000 1.057 242 H CA -0.861 55.192 56.048 0.008 0.000 1.202 242 H CB 1.482 31.286 29.762 0.071 0.000 1.466 242 H HN 0.220 nan 8.280 nan 0.000 0.499 243 Y N 2.684 122.883 120.300 -0.169 0.000 2.304 243 Y HA 0.156 4.756 4.550 0.083 0.000 0.328 243 Y C -0.930 174.819 175.900 -0.252 0.000 1.123 243 Y CA 0.054 58.047 58.100 -0.179 0.000 1.218 243 Y CB 0.448 38.702 38.460 -0.345 0.000 1.207 243 Y HN 0.511 nan 8.280 nan 0.000 0.495 244 Y N 1.981 122.286 120.300 0.008 0.000 2.492 244 Y HA 0.278 4.879 4.550 0.084 0.000 0.346 244 Y C -1.076 174.825 175.900 0.002 0.000 0.997 244 Y CA -1.596 56.573 58.100 0.115 0.000 1.025 244 Y CB 1.636 40.203 38.460 0.179 0.000 1.263 244 Y HN 0.521 nan 8.280 nan 0.000 0.454 245 D N 2.025 122.536 120.400 0.186 0.000 2.381 245 D HA 0.385 5.076 4.640 0.085 0.000 0.235 245 D C -0.832 175.379 176.300 -0.148 0.000 1.068 245 D CA -0.405 53.593 54.000 -0.003 0.000 0.832 245 D CB 1.022 41.989 40.800 0.280 0.000 1.101 245 D HN 0.157 nan 8.370 nan 0.000 0.515 246 I N 2.135 122.453 120.570 -0.421 0.000 2.342 246 I HA 0.404 4.625 4.170 0.085 0.000 0.291 246 I C -0.036 175.908 176.117 -0.288 0.000 1.010 246 I CA -0.845 60.184 61.300 -0.452 0.000 1.308 246 I CB 0.608 38.106 38.000 -0.836 0.000 1.400 246 I HN 0.520 nan 8.210 nan 0.000 0.488 247 L N 5.538 126.687 121.223 -0.123 0.000 2.386 247 L HA 0.473 4.864 4.340 0.085 0.000 0.271 247 L C -0.214 176.567 176.870 -0.148 0.000 0.993 247 L CA -0.446 54.358 54.840 -0.061 0.000 0.819 247 L CB 2.334 44.374 42.059 -0.031 0.000 1.294 247 L HN 0.686 nan 8.230 nan 0.000 0.414 248 E N 5.072 125.147 120.200 -0.208 0.000 2.156 248 E HA 0.349 4.750 4.350 0.085 0.000 0.279 248 E C -1.621 174.828 176.600 -0.250 0.000 0.965 248 E CA -0.580 55.567 56.400 -0.422 0.000 0.789 248 E CB 1.509 30.872 29.700 -0.560 0.000 1.098 248 E HN 0.603 nan 8.360 nan 0.000 0.397 249 L N 7.312 128.387 121.223 -0.247 0.000 2.337 249 L HA 0.434 4.825 4.340 0.085 0.000 0.269 249 L C -2.429 174.380 176.870 -0.101 0.000 1.018 249 L CA -2.212 52.491 54.840 -0.227 0.000 0.876 249 L CB 1.525 43.361 42.059 -0.371 0.000 1.236 249 L HN 0.478 nan 8.230 nan 0.000 0.436 250 P HA 0.086 nan 4.420 nan 0.000 0.269 250 P C -1.412 175.928 177.300 0.067 0.000 1.215 250 P CA 0.212 63.336 63.100 0.041 0.000 0.780 250 P CB 0.470 32.220 31.700 0.084 0.000 0.898 251 Y N 0.652 121.146 120.300 0.324 0.000 2.457 251 Y HA 0.157 4.758 4.550 0.086 0.000 0.333 251 Y C 2.121 178.218 175.900 0.329 0.000 1.119 251 Y CA -0.056 58.238 58.100 0.324 0.000 1.143 251 Y CB 0.528 39.165 38.460 0.295 0.000 1.230 251 Y HN 0.534 nan 8.280 nan 0.000 0.469 252 H N -0.587 118.648 119.070 0.275 0.000 2.541 252 H HA -0.069 4.538 4.556 0.086 0.000 0.289 252 H C 1.433 176.851 175.328 0.150 0.000 1.054 252 H CA 1.200 57.354 56.048 0.177 0.000 1.250 252 H CB -0.725 29.119 29.762 0.137 0.000 1.369 252 H HN 0.802 nan 8.280 nan 0.000 0.578 253 G N -0.371 108.472 108.800 0.072 0.000 2.939 253 G HA2 -0.052 3.960 3.960 0.085 0.000 0.210 253 G HA3 -0.052 3.960 3.960 0.085 0.000 0.210 253 G C 0.104 175.052 174.900 0.080 0.000 1.160 253 G CA 0.344 45.427 45.100 -0.029 0.000 0.770 253 G HN 0.387 nan 8.290 nan 0.000 0.543 254 D N -0.689 119.796 120.400 0.142 0.000 3.046 254 D HA -0.211 4.480 4.640 0.085 0.000 0.210 254 D C 1.832 178.191 176.300 0.097 0.000 1.124 254 D CA 1.738 55.812 54.000 0.122 0.000 0.986 254 D CB -1.403 39.447 40.800 0.083 0.000 1.118 254 D HN 0.613 nan 8.370 nan 0.000 0.416 255 T N -2.507 112.104 114.554 0.096 0.000 3.040 255 T HA 0.334 4.735 4.350 0.085 0.000 0.252 255 T C 1.077 175.745 174.700 -0.053 0.000 1.064 255 T CA 0.078 62.161 62.100 -0.028 0.000 1.110 255 T CB 0.680 69.531 68.868 -0.028 0.000 0.921 255 T HN 0.104 nan 8.240 nan 0.000 0.480 256 L N 1.839 123.151 121.223 0.149 0.000 2.333 256 L HA 0.753 5.144 4.340 0.085 0.000 0.269 256 L C -0.385 176.770 176.870 0.474 0.000 1.010 256 L CA -0.710 54.282 54.840 0.253 0.000 0.818 256 L CB 2.394 44.565 42.059 0.186 0.000 1.306 256 L HN 0.329 nan 8.230 nan 0.000 0.430 257 S N 1.313 117.308 115.700 0.491 0.000 2.565 257 S HA 0.635 5.156 4.470 0.085 0.000 0.269 257 S C -0.985 173.905 174.600 0.483 0.000 1.153 257 S CA -0.874 57.556 58.200 0.383 0.000 0.835 257 S CB 1.643 64.908 63.200 0.108 0.000 1.122 257 S HN 0.620 nan 8.310 nan 0.000 0.462 258 M N 2.558 122.362 119.600 0.340 0.000 2.149 258 M HA 0.571 5.102 4.480 0.085 0.000 0.342 258 M C -2.011 174.477 176.300 0.314 0.000 1.068 258 M CA -0.613 54.970 55.300 0.471 0.000 0.991 258 M CB 0.258 33.158 32.600 0.500 0.000 1.596 258 M HN 0.687 nan 8.290 nan 0.000 0.439 259 F N 5.448 125.574 119.950 0.293 0.000 2.394 259 F HA 0.532 5.110 4.527 0.085 0.000 0.340 259 F C -0.034 175.924 175.800 0.264 0.000 1.105 259 F CA -0.325 57.816 58.000 0.236 0.000 1.124 259 F CB 0.854 40.027 39.000 0.288 0.000 1.145 259 F HN 0.420 nan 8.300 nan 0.000 0.505 260 I N 2.226 122.969 120.570 0.289 0.000 2.569 260 I HA 0.731 4.952 4.170 0.085 0.000 0.296 260 I C -0.683 175.527 176.117 0.155 0.000 1.028 260 I CA -0.960 60.513 61.300 0.288 0.000 1.082 260 I CB 2.042 40.140 38.000 0.164 0.000 1.264 260 I HN 0.637 nan 8.210 nan 0.000 0.429 261 A N 4.447 127.398 122.820 0.218 0.000 2.402 261 A HA 0.910 5.282 4.320 0.085 0.000 0.291 261 A C -1.132 176.605 177.584 0.255 0.000 1.051 261 A CA -0.443 51.658 52.037 0.107 0.000 0.716 261 A CB 1.502 20.496 19.000 -0.010 0.000 1.223 261 A HN 0.828 nan 8.150 nan 0.000 0.425 262 A N 3.838 126.807 122.820 0.249 0.000 2.449 262 A HA 0.966 5.337 4.320 0.085 0.000 0.302 262 A C -3.132 174.654 177.584 0.336 0.000 1.048 262 A CA -1.763 50.449 52.037 0.292 0.000 0.708 262 A CB 1.547 20.638 19.000 0.152 0.000 1.274 262 A HN 0.547 nan 8.150 nan 0.000 0.410 263 P HA 0.041 nan 4.420 nan 0.000 0.272 263 P C 0.033 177.371 177.300 0.063 0.000 1.223 263 P CA 0.136 63.227 63.100 -0.014 0.000 0.784 263 P CB 0.653 32.278 31.700 -0.126 0.000 0.923 264 Y N 1.511 121.756 120.300 -0.091 0.000 2.145 264 Y HA -0.167 4.441 4.550 0.095 0.000 0.286 264 Y C 1.248 177.127 175.900 -0.036 0.000 1.145 264 Y CA 1.645 59.751 58.100 0.010 0.000 1.148 264 Y CB 0.152 38.655 38.460 0.072 0.000 0.981 264 Y HN 0.359 nan 8.280 nan 0.000 0.507 265 E N -0.032 120.199 120.200 0.052 0.000 2.199 265 E HA 0.187 4.588 4.350 0.085 0.000 0.269 265 E C -0.045 176.532 176.600 -0.039 0.000 0.899 265 E CA -0.665 55.717 56.400 -0.029 0.000 0.772 265 E CB 1.670 31.369 29.700 -0.001 0.000 1.155 265 E HN 0.239 nan 8.360 nan 0.000 0.408 266 K N 0.857 121.241 120.400 -0.027 0.000 2.281 266 K HA -0.116 4.255 4.320 0.085 0.000 0.203 266 K C 1.253 177.854 176.600 0.001 0.000 1.046 266 K CA 0.964 57.250 56.287 -0.001 0.000 0.938 266 K CB 0.226 32.728 32.500 0.003 0.000 0.737 266 K HN 0.428 nan 8.250 nan 0.000 0.458 267 E N 0.579 120.766 120.200 -0.020 0.000 2.208 267 E HA -0.050 4.351 4.350 0.085 0.000 0.193 267 E C 0.252 176.838 176.600 -0.023 0.000 0.988 267 E CA 0.377 56.767 56.400 -0.016 0.000 0.828 267 E CB 0.090 29.773 29.700 -0.028 0.000 0.763 267 E HN -0.031 nan 8.360 nan 0.000 0.478 268 V N 5.375 125.238 119.914 -0.085 0.000 2.446 268 V HA 0.026 4.197 4.120 0.085 0.000 0.276 268 V C -1.980 174.166 176.094 0.087 0.000 1.030 268 V CA -0.856 61.372 62.300 -0.120 0.000 1.033 268 V CB 0.552 32.161 31.823 -0.357 0.000 0.993 268 V HN 0.058 nan 8.190 nan 0.000 0.477 269 P HA 0.065 nan 4.420 nan 0.000 0.276 269 P C 0.641 178.145 177.300 0.341 0.000 1.230 269 P CA -0.401 62.834 63.100 0.225 0.000 0.776 269 P CB 1.498 33.312 31.700 0.190 0.000 0.888 270 L N 4.280 125.681 121.223 0.297 0.000 2.187 270 L HA -0.198 4.193 4.340 0.085 0.000 0.213 270 L C 2.361 179.356 176.870 0.210 0.000 1.100 270 L CA 2.455 57.486 54.840 0.318 0.000 0.765 270 L CB -1.312 40.884 42.059 0.228 0.000 0.904 270 L HN 0.465 nan 8.230 nan 0.000 0.437 271 S N -0.823 114.975 115.700 0.164 0.000 2.440 271 S HA -0.156 4.365 4.470 0.085 0.000 0.238 271 S C 2.081 176.744 174.600 0.104 0.000 1.010 271 S CA 0.807 59.067 58.200 0.099 0.000 0.972 271 S CB -0.937 62.305 63.200 0.070 0.000 0.774 271 S HN 0.524 nan 8.310 nan 0.000 0.501 272 A N 1.016 123.948 122.820 0.187 0.000 2.015 272 A HA 0.188 4.559 4.320 0.085 0.000 0.219 272 A C 2.122 179.775 177.584 0.116 0.000 1.163 272 A CA 1.277 53.415 52.037 0.169 0.000 0.646 272 A CB -0.526 18.652 19.000 0.297 0.000 0.806 272 A HN 0.521 nan 8.150 nan 0.000 0.448 273 L N -0.146 121.090 121.223 0.022 0.000 2.130 273 L HA -0.009 4.382 4.340 0.085 0.000 0.200 273 L C 2.680 179.548 176.870 -0.003 0.000 1.075 273 L CA 2.665 57.438 54.840 -0.112 0.000 0.768 273 L CB -1.039 40.732 42.059 -0.480 0.000 0.933 273 L HN 0.477 nan 8.230 nan 0.000 0.451 274 T N -2.494 112.070 114.554 0.017 0.000 2.849 274 T HA -0.157 4.244 4.350 0.085 0.000 0.270 274 T C 1.556 176.259 174.700 0.005 0.000 1.066 274 T CA 1.508 63.628 62.100 0.035 0.000 1.130 274 T CB -0.761 68.143 68.868 0.059 0.000 0.864 274 T HN 0.316 nan 8.240 nan 0.000 0.481 275 N N 1.632 120.336 118.700 0.006 0.000 2.550 275 N HA 0.122 4.913 4.740 0.085 0.000 0.186 275 N C 1.571 177.079 175.510 -0.003 0.000 1.110 275 N CA 0.944 53.990 53.050 -0.007 0.000 0.912 275 N CB -0.259 38.228 38.487 -0.001 0.000 0.968 275 N HN 0.841 nan 8.380 nan 0.000 0.448 276 I N -4.131 116.444 120.570 0.008 0.000 4.526 276 I HA 0.259 4.480 4.170 0.085 0.000 0.330 276 I C 0.067 176.158 176.117 -0.044 0.000 1.323 276 I CA -0.534 60.772 61.300 0.010 0.000 1.218 276 I CB 0.172 38.218 38.000 0.077 0.000 1.233 276 I HN -0.236 nan 8.210 nan 0.000 0.430 277 L N 3.405 124.586 121.223 -0.069 0.000 2.615 277 L HA 0.200 4.591 4.340 0.085 0.000 0.284 277 L C 0.308 177.065 176.870 -0.187 0.000 1.237 277 L CA 0.854 55.594 54.840 -0.165 0.000 0.905 277 L CB 0.159 42.154 42.059 -0.108 0.000 1.149 277 L HN 0.665 nan 8.230 nan 0.000 0.499 278 S N 2.581 118.105 115.700 -0.293 0.000 2.615 278 S HA 0.731 5.252 4.470 0.085 0.000 0.269 278 S C 0.399 174.798 174.600 -0.334 0.000 1.161 278 S CA -0.403 57.646 58.200 -0.252 0.000 0.817 278 S CB 1.070 64.156 63.200 -0.191 0.000 1.131 278 S HN 0.762 nan 8.310 nan 0.000 0.467 279 A N 0.571 123.234 122.820 -0.262 0.000 2.015 279 A HA -0.055 4.316 4.320 0.085 0.000 0.219 279 A C 2.134 179.582 177.584 -0.227 0.000 1.163 279 A CA 1.643 53.528 52.037 -0.254 0.000 0.646 279 A CB -0.963 17.873 19.000 -0.274 0.000 0.806 279 A HN 0.934 nan 8.150 nan 0.000 0.448 280 Q N -0.938 118.734 119.800 -0.214 0.000 2.354 280 Q HA 0.074 4.465 4.340 0.085 0.000 0.203 280 Q C 1.808 177.330 176.000 -0.796 0.000 0.933 280 Q CA 0.990 56.549 55.803 -0.407 0.000 0.901 280 Q CB -0.428 28.125 28.738 -0.309 0.000 1.007 280 Q HN 0.418 nan 8.270 nan 0.000 0.495 281 L N 1.139 121.967 121.223 -0.658 0.000 2.017 281 L HA -0.074 4.317 4.340 0.085 0.000 0.208 281 L C 2.134 178.348 176.870 -1.093 0.000 1.073 281 L CA 1.607 55.987 54.840 -0.767 0.000 0.745 281 L CB -0.243 41.369 42.059 -0.745 0.000 0.894 281 L HN 0.297 nan 8.230 nan 0.000 0.432 282 I N -1.248 118.662 120.570 -1.100 0.000 2.286 282 I HA -0.288 3.933 4.170 0.085 0.000 0.248 282 I C 2.666 178.484 176.117 -0.498 0.000 1.115 282 I CA 1.342 62.025 61.300 -1.029 0.000 1.392 282 I CB -0.544 36.984 38.000 -0.786 0.000 1.065 282 I HN 0.335 nan 8.210 nan 0.000 0.418 283 S N 0.184 115.638 115.700 -0.410 0.000 2.348 283 S HA -0.228 4.293 4.470 0.085 0.000 0.221 283 S C 2.158 176.779 174.600 0.035 0.000 1.033 283 S CA 1.515 59.609 58.200 -0.176 0.000 1.010 283 S CB -0.301 62.771 63.200 -0.213 0.000 0.891 283 S HN 0.440 nan 8.310 nan 0.000 0.442 284 H N -0.358 118.656 119.070 -0.093 0.000 2.387 284 H HA -0.051 4.556 4.556 0.085 0.000 0.299 284 H C 1.837 177.258 175.328 0.154 0.000 1.099 284 H CA 1.188 57.243 56.048 0.011 0.000 1.315 284 H CB -0.724 29.031 29.762 -0.012 0.000 1.380 284 H HN 0.510 nan 8.280 nan 0.000 0.513 285 W N 1.556 122.887 121.300 0.051 0.000 2.333 285 W HA -0.146 4.567 4.660 0.089 0.000 0.316 285 W C 2.658 179.257 176.519 0.133 0.000 1.215 285 W CA 1.258 58.622 57.345 0.032 0.000 1.278 285 W CB -0.954 28.483 29.460 -0.038 0.000 1.154 285 W HN 0.141 nan 8.180 nan 0.000 0.486 286 K N -0.062 120.605 120.400 0.445 0.000 2.063 286 K HA -0.105 4.266 4.320 0.085 0.000 0.208 286 K C 2.119 178.869 176.600 0.251 0.000 1.048 286 K CA 1.911 58.434 56.287 0.395 0.000 0.928 286 K CB -1.085 31.629 32.500 0.357 0.000 0.713 286 K HN 0.049 nan 8.250 nan 0.000 0.442 287 G N -0.584 108.346 108.800 0.215 0.000 2.776 287 G HA2 -0.124 3.887 3.960 0.085 0.000 0.209 287 G HA3 -0.124 3.887 3.960 0.085 0.000 0.209 287 G C 0.360 175.341 174.900 0.135 0.000 1.145 287 G CA 0.309 45.501 45.100 0.154 0.000 0.791 287 G HN 0.282 nan 8.290 nan 0.000 0.530 288 N N -0.196 118.600 118.700 0.161 0.000 2.377 288 N HA 0.268 5.059 4.740 0.085 0.000 0.259 288 N C -0.085 175.498 175.510 0.122 0.000 1.332 288 N CA -0.073 53.057 53.050 0.133 0.000 0.877 288 N CB 0.569 39.143 38.487 0.145 0.000 1.299 288 N HN 0.237 nan 8.380 nan 0.000 0.501 289 M N 0.232 119.908 119.600 0.126 0.000 2.598 289 M HA 0.460 4.991 4.480 0.085 0.000 0.317 289 M C 0.007 176.378 176.300 0.118 0.000 1.201 289 M CA -0.386 54.986 55.300 0.120 0.000 0.971 289 M CB 1.986 34.656 32.600 0.117 0.000 1.657 289 M HN 0.006 nan 8.290 nan 0.000 0.470 290 T N -1.521 113.117 114.554 0.140 0.000 2.933 290 T HA 0.447 4.848 4.350 0.085 0.000 0.305 290 T C -0.610 174.153 174.700 0.105 0.000 1.092 290 T CA -1.069 61.097 62.100 0.110 0.000 1.008 290 T CB 1.706 70.634 68.868 0.100 0.000 1.102 290 T HN 0.700 nan 8.240 nan 0.000 0.469 291 R N 1.695 122.229 120.500 0.057 0.000 2.606 291 R HA 0.337 4.728 4.340 0.085 0.000 0.276 291 R C -0.890 175.407 176.300 -0.005 0.000 1.416 291 R CA -0.311 55.802 56.100 0.022 0.000 1.064 291 R CB -0.684 29.611 30.300 -0.009 0.000 1.117 291 R HN 0.406 nan 8.270 nan 0.000 0.543 292 L N 5.642 126.867 121.223 0.004 0.000 2.344 292 L HA 0.509 4.900 4.340 0.085 0.000 0.272 292 L C -2.145 174.671 176.870 -0.089 0.000 1.035 292 L CA -2.482 52.330 54.840 -0.047 0.000 0.807 292 L CB 1.674 43.684 42.059 -0.081 0.000 1.237 292 L HN 0.405 nan 8.230 nan 0.000 0.442 293 P HA 0.426 nan 4.420 nan 0.000 0.287 293 P C -1.197 176.052 177.300 -0.084 0.000 1.294 293 P CA -0.379 62.648 63.100 -0.122 0.000 0.776 293 P CB 0.788 32.427 31.700 -0.102 0.000 0.889 294 R N 2.120 122.601 120.500 -0.031 0.000 2.799 294 R HA 0.593 4.984 4.340 0.085 0.000 0.270 294 R C -1.230 175.137 176.300 0.111 0.000 1.010 294 R CA -1.282 54.847 56.100 0.049 0.000 0.916 294 R CB 1.600 31.971 30.300 0.119 0.000 1.228 294 R HN 0.282 nan 8.270 nan 0.000 0.469 295 L N 2.346 123.612 121.223 0.071 0.000 2.262 295 L HA 0.390 4.781 4.340 0.085 0.000 0.288 295 L C -1.281 175.633 176.870 0.073 0.000 1.035 295 L CA -0.446 54.437 54.840 0.072 0.000 0.820 295 L CB 0.941 43.015 42.059 0.026 0.000 1.204 295 L HN 0.484 nan 8.230 nan 0.000 0.424 296 L N 7.281 128.564 121.223 0.099 0.000 2.262 296 L HA 0.568 4.959 4.340 0.085 0.000 0.288 296 L C -0.791 176.121 176.870 0.069 0.000 1.035 296 L CA -0.312 54.518 54.840 -0.016 0.000 0.820 296 L CB 1.314 43.191 42.059 -0.303 0.000 1.204 296 L HN 0.490 nan 8.230 nan 0.000 0.424 297 V N 3.960 123.874 119.914 0.001 0.000 2.370 297 V HA 0.657 4.828 4.120 0.085 0.000 0.283 297 V C -0.552 175.469 176.094 -0.122 0.000 1.023 297 V CA -0.749 61.546 62.300 -0.008 0.000 0.857 297 V CB 1.343 33.167 31.823 0.001 0.000 0.985 297 V HN 0.645 nan 8.190 nan 0.000 0.443 298 L N 7.270 128.375 121.223 -0.196 0.000 2.438 298 L HA 0.745 5.136 4.340 0.085 0.000 0.270 298 L C -2.611 174.123 176.870 -0.228 0.000 0.972 298 L CA -1.847 52.833 54.840 -0.268 0.000 0.831 298 L CB 2.986 44.833 42.059 -0.353 0.000 1.273 298 L HN 0.498 nan 8.230 nan 0.000 0.405 299 P HA 0.079 nan 4.420 nan 0.000 0.276 299 P C -1.298 176.064 177.300 0.103 0.000 1.230 299 P CA -0.391 62.724 63.100 0.023 0.000 0.776 299 P CB 0.733 32.503 31.700 0.116 0.000 0.888 300 K N 4.680 125.055 120.400 -0.041 0.000 2.310 300 K HA 0.269 4.640 4.320 0.085 0.000 0.290 300 K C -0.602 176.001 176.600 0.006 0.000 1.077 300 K CA -0.339 55.876 56.287 -0.119 0.000 0.922 300 K CB -0.375 32.045 32.500 -0.134 0.000 1.057 300 K HN 0.404 nan 8.250 nan 0.000 0.479 301 F N -0.070 119.851 119.950 -0.049 0.000 2.629 301 F HA 0.618 5.192 4.527 0.079 0.000 0.316 301 F C -1.067 174.712 175.800 -0.035 0.000 1.081 301 F CA -1.093 56.887 58.000 -0.033 0.000 0.954 301 F CB 1.713 40.706 39.000 -0.012 0.000 1.337 301 F HN 0.107 nan 8.300 nan 0.000 0.474 302 S N 2.263 118.103 115.700 0.234 0.000 2.733 302 S HA 0.677 5.198 4.470 0.085 0.000 0.294 302 S C -1.824 172.903 174.600 0.212 0.000 1.149 302 S CA -0.404 57.879 58.200 0.139 0.000 1.034 302 S CB 1.418 64.649 63.200 0.050 0.000 1.015 302 S HN 0.724 nan 8.310 nan 0.000 0.486 303 L N 3.293 124.658 121.223 0.236 0.000 2.409 303 L HA 0.621 5.012 4.340 0.085 0.000 0.272 303 L C -0.639 176.311 176.870 0.134 0.000 0.980 303 L CA -0.241 54.703 54.840 0.174 0.000 0.826 303 L CB 1.706 43.870 42.059 0.174 0.000 1.268 303 L HN 0.707 nan 8.230 nan 0.000 0.407 304 E N 2.588 122.849 120.200 0.101 0.000 2.187 304 E HA 0.729 5.130 4.350 0.085 0.000 0.268 304 E C -1.411 175.245 176.600 0.092 0.000 0.896 304 E CA -0.355 56.100 56.400 0.092 0.000 0.766 304 E CB 1.448 31.191 29.700 0.072 0.000 1.142 304 E HN 0.685 nan 8.360 nan 0.000 0.408 305 T N 3.275 117.893 114.554 0.106 0.000 2.956 305 T HA 0.238 4.639 4.350 0.085 0.000 0.312 305 T C -1.596 173.171 174.700 0.111 0.000 1.151 305 T CA -0.704 61.459 62.100 0.105 0.000 1.024 305 T CB 1.557 70.496 68.868 0.119 0.000 1.140 305 T HN 0.513 nan 8.240 nan 0.000 0.473 306 E N 2.527 122.783 120.200 0.093 0.000 2.191 306 E HA 0.625 5.026 4.350 0.085 0.000 0.263 306 E C -1.272 175.382 176.600 0.090 0.000 0.881 306 E CA -0.620 55.835 56.400 0.092 0.000 0.757 306 E CB 1.182 30.925 29.700 0.072 0.000 1.147 306 E HN 0.329 nan 8.360 nan 0.000 0.414 307 V N 3.287 123.270 119.914 0.114 0.000 2.630 307 V HA 0.259 4.430 4.120 0.085 0.000 0.305 307 V C -0.369 175.780 176.094 0.091 0.000 1.046 307 V CA -0.812 61.552 62.300 0.107 0.000 0.934 307 V CB 1.836 33.768 31.823 0.182 0.000 1.003 307 V HN 0.762 nan 8.190 nan 0.000 0.451 308 D N 2.586 123.019 120.400 0.054 0.000 2.329 308 D HA 0.387 5.078 4.640 0.085 0.000 0.232 308 D C 0.395 176.715 176.300 0.034 0.000 1.088 308 D CA -0.282 53.743 54.000 0.042 0.000 0.835 308 D CB 1.189 41.995 40.800 0.009 0.000 1.078 308 D HN 0.435 nan 8.370 nan 0.000 0.495 309 L N 3.750 125.018 121.223 0.075 0.000 2.629 309 L HA 0.259 4.650 4.340 0.085 0.000 0.230 309 L C 2.250 179.136 176.870 0.026 0.000 1.151 309 L CA -0.317 54.572 54.840 0.082 0.000 0.924 309 L CB -0.262 41.900 42.059 0.171 0.000 1.137 309 L HN 0.488 nan 8.230 nan 0.000 0.457 310 R N 1.178 121.623 120.500 -0.092 0.000 2.064 310 R HA -0.154 4.238 4.340 0.085 0.000 0.228 310 R C 2.071 178.137 176.300 -0.390 0.000 1.144 310 R CA 1.615 57.457 56.100 -0.430 0.000 0.932 310 R CB 0.062 30.076 30.300 -0.476 0.000 0.833 310 R HN 0.256 nan 8.270 nan 0.000 0.429 311 K N -0.293 119.962 120.400 -0.241 0.000 2.044 311 K HA -0.137 4.234 4.320 0.085 0.000 0.210 311 K C -0.713 175.809 176.600 -0.130 0.000 1.049 311 K CA 1.947 58.127 56.287 -0.179 0.000 0.927 311 K CB -0.975 31.443 32.500 -0.136 0.000 0.713 311 K HN 0.267 nan 8.250 nan 0.000 0.443 312 P HA -0.170 nan 4.420 nan 0.000 0.215 312 P C 1.256 178.536 177.300 -0.033 0.000 1.157 312 P CA 1.263 64.305 63.100 -0.097 0.000 0.868 312 P CB 0.035 31.663 31.700 -0.120 0.000 0.788 313 L N -0.755 120.488 121.223 0.033 0.000 2.093 313 L HA -0.175 4.216 4.340 0.085 0.000 0.208 313 L C 2.387 179.341 176.870 0.139 0.000 1.085 313 L CA 1.547 56.481 54.840 0.157 0.000 0.755 313 L CB -0.901 41.351 42.059 0.321 0.000 0.904 313 L HN 0.032 nan 8.230 nan 0.000 0.435 314 E N 0.292 120.515 120.200 0.039 0.000 2.051 314 E HA -0.218 4.183 4.350 0.085 0.000 0.192 314 E C 1.893 178.505 176.600 0.020 0.000 0.991 314 E CA 1.471 57.886 56.400 0.026 0.000 0.799 314 E CB -0.190 29.451 29.700 -0.097 0.000 0.748 314 E HN 0.508 nan 8.360 nan 0.000 0.449 315 N N 0.205 118.894 118.700 -0.018 0.000 2.205 315 N HA -0.158 4.633 4.740 0.085 0.000 0.186 315 N C 1.446 176.957 175.510 0.002 0.000 1.015 315 N CA 0.483 53.520 53.050 -0.022 0.000 0.862 315 N CB 0.042 38.497 38.487 -0.053 0.000 0.986 315 N HN -0.006 nan 8.380 nan 0.000 0.429 316 L N -0.998 120.241 121.223 0.027 0.000 2.395 316 L HA 0.140 4.531 4.340 0.085 0.000 0.218 316 L C 1.437 178.353 176.870 0.076 0.000 1.130 316 L CA 1.030 55.905 54.840 0.057 0.000 0.826 316 L CB -0.155 41.966 42.059 0.103 0.000 0.941 316 L HN 0.318 nan 8.230 nan 0.000 0.451 317 G N -1.683 107.162 108.800 0.075 0.000 2.198 317 G HA2 -0.205 3.806 3.960 0.085 0.000 0.156 317 G HA3 -0.205 3.806 3.960 0.085 0.000 0.156 317 G C 0.358 175.310 174.900 0.086 0.000 1.012 317 G CA -0.073 45.069 45.100 0.069 0.000 0.692 317 G HN 0.174 nan 8.290 nan 0.000 0.492 318 M N 3.012 122.689 119.600 0.130 0.000 3.028 318 M HA 0.311 4.842 4.480 0.085 0.000 0.296 318 M C 1.609 178.054 176.300 0.243 0.000 1.314 318 M CA 0.342 55.733 55.300 0.151 0.000 1.383 318 M CB 0.595 33.295 32.600 0.167 0.000 1.128 318 M HN 0.262 nan 8.290 nan 0.000 0.544 319 T N -3.060 111.604 114.554 0.183 0.000 2.901 319 T HA -0.016 4.385 4.350 0.085 0.000 0.252 319 T C 1.250 176.092 174.700 0.237 0.000 1.035 319 T CA 0.718 62.954 62.100 0.225 0.000 1.142 319 T CB -0.058 68.887 68.868 0.128 0.000 0.869 319 T HN 0.330 nan 8.240 nan 0.000 0.442 320 D N 2.593 123.074 120.400 0.135 0.000 2.133 320 D HA -0.174 4.517 4.640 0.085 0.000 0.192 320 D C 2.181 178.546 176.300 0.108 0.000 1.001 320 D CA 1.824 55.887 54.000 0.104 0.000 0.844 320 D CB -0.558 40.272 40.800 0.051 0.000 0.944 320 D HN 0.638 nan 8.370 nan 0.000 0.447 321 M N -1.696 117.920 119.600 0.026 0.000 2.426 321 M HA -0.122 4.409 4.480 0.085 0.000 0.261 321 M C 1.386 177.620 176.300 -0.109 0.000 1.068 321 M CA 1.487 56.749 55.300 -0.063 0.000 1.066 321 M CB -0.547 31.895 32.600 -0.263 0.000 1.399 321 M HN -0.102 nan 8.290 nan 0.000 0.449 322 F N 0.653 120.712 119.950 0.182 0.000 2.698 322 F HA 0.298 4.876 4.527 0.085 0.000 0.295 322 F C 0.968 176.931 175.800 0.272 0.000 1.124 322 F CA -0.124 58.003 58.000 0.211 0.000 1.426 322 F CB 0.275 39.352 39.000 0.128 0.000 1.120 322 F HN -0.028 nan 8.300 nan 0.000 0.583 323 R N 1.556 122.234 120.500 0.296 0.000 2.202 323 R HA 0.068 4.459 4.340 0.085 0.000 0.334 323 R C 1.249 177.540 176.300 -0.016 0.000 1.036 323 R CA -0.139 56.044 56.100 0.137 0.000 0.878 323 R CB 0.960 31.334 30.300 0.124 0.000 1.067 323 R HN 0.273 nan 8.270 nan 0.000 0.457 324 Q N 2.302 121.877 119.800 -0.375 0.000 2.197 324 Q HA -0.222 4.169 4.340 0.085 0.000 0.211 324 Q C 0.438 176.362 176.000 -0.126 0.000 0.993 324 Q CA 1.993 57.460 55.803 -0.560 0.000 0.883 324 Q CB 0.081 28.489 28.738 -0.550 0.000 0.916 324 Q HN 0.599 nan 8.270 nan 0.000 0.418 325 F N -0.602 119.270 119.950 -0.130 0.000 2.754 325 F HA 0.138 4.716 4.527 0.085 0.000 0.297 325 F C 1.595 177.384 175.800 -0.018 0.000 1.122 325 F CA 0.500 58.464 58.000 -0.059 0.000 1.400 325 F CB 0.549 39.519 39.000 -0.050 0.000 1.117 325 F HN 0.099 nan 8.300 nan 0.000 0.587 326 Q N -0.663 119.214 119.800 0.130 0.000 2.214 326 Q HA 0.356 4.747 4.340 0.085 0.000 0.229 326 Q C 0.654 176.701 176.000 0.079 0.000 0.835 326 Q CA -0.090 55.770 55.803 0.095 0.000 0.953 326 Q CB 0.747 29.541 28.738 0.094 0.000 1.131 326 Q HN 0.121 nan 8.270 nan 0.000 0.501 327 A N 2.388 125.274 122.820 0.110 0.000 2.489 327 A HA -0.017 4.354 4.320 0.085 0.000 0.289 327 A C -0.293 177.402 177.584 0.185 0.000 1.216 327 A CA 0.095 52.237 52.037 0.175 0.000 0.883 327 A CB -0.179 19.013 19.000 0.320 0.000 1.110 327 A HN 0.055 nan 8.150 nan 0.000 0.523 328 D N 2.947 123.379 120.400 0.054 0.000 2.435 328 D HA 0.186 4.877 4.640 0.085 0.000 0.230 328 D C -0.675 175.586 176.300 -0.066 0.000 1.215 328 D CA 0.018 54.026 54.000 0.013 0.000 0.947 328 D CB -0.171 40.608 40.800 -0.034 0.000 1.048 328 D HN 0.404 nan 8.370 nan 0.000 0.512 329 F N 1.332 121.244 119.950 -0.064 0.000 2.819 329 F HA 0.049 4.627 4.527 0.085 0.000 0.294 329 F C 2.239 177.990 175.800 -0.082 0.000 1.166 329 F CA -0.181 57.771 58.000 -0.081 0.000 1.374 329 F CB 0.258 39.194 39.000 -0.107 0.000 0.956 329 F HN 0.243 nan 8.300 nan 0.000 0.509 330 T N -4.597 109.984 114.554 0.046 0.000 3.051 330 T HA -0.112 4.289 4.350 0.085 0.000 0.269 330 T C 1.859 176.571 174.700 0.019 0.000 1.127 330 T CA 1.251 63.365 62.100 0.023 0.000 1.107 330 T CB -0.234 68.640 68.868 0.010 0.000 0.898 330 T HN 0.134 nan 8.240 nan 0.000 0.517 331 S N 0.538 116.253 115.700 0.025 0.000 2.562 331 S HA 0.275 4.796 4.470 0.085 0.000 0.221 331 S C 1.411 176.054 174.600 0.071 0.000 0.975 331 S CA 0.149 58.400 58.200 0.085 0.000 0.918 331 S CB -0.041 63.235 63.200 0.127 0.000 0.772 331 S HN 0.470 nan 8.310 nan 0.000 0.531 332 L N -0.139 121.027 121.223 -0.095 0.000 2.435 332 L HA 0.483 4.874 4.340 0.085 0.000 0.195 332 L C 0.277 176.994 176.870 -0.255 0.000 1.072 332 L CA 0.783 55.372 54.840 -0.418 0.000 0.833 332 L CB 0.482 42.285 42.059 -0.426 0.000 1.081 332 L HN 0.105 nan 8.230 nan 0.000 0.485 333 S N -0.861 114.766 115.700 -0.121 0.000 2.603 333 S HA 0.360 4.881 4.470 0.085 0.000 0.274 333 S C -0.703 173.870 174.600 -0.044 0.000 1.168 333 S CA -0.157 57.991 58.200 -0.087 0.000 0.963 333 S CB 0.981 64.113 63.200 -0.114 0.000 1.078 333 S HN 0.465 nan 8.310 nan 0.000 0.477 334 D N 3.040 123.419 120.400 -0.034 0.000 2.367 334 D HA 0.011 4.703 4.640 0.085 0.000 0.207 334 D C 1.521 177.799 176.300 -0.038 0.000 1.034 334 D CA 0.149 54.133 54.000 -0.027 0.000 0.861 334 D CB -0.144 40.646 40.800 -0.016 0.000 0.943 334 D HN 0.619 nan 8.370 nan 0.000 0.515 335 Q N 1.039 120.812 119.800 -0.044 0.000 2.014 335 Q HA -0.198 4.193 4.340 0.085 0.000 0.207 335 Q C -0.229 175.736 176.000 -0.058 0.000 0.993 335 Q CA 1.574 57.349 55.803 -0.047 0.000 0.850 335 Q CB 0.085 28.794 28.738 -0.049 0.000 0.916 335 Q HN 0.549 nan 8.270 nan 0.000 0.417 336 E N 0.694 120.850 120.200 -0.073 0.000 2.292 336 E HA 0.479 4.880 4.350 0.085 0.000 0.272 336 E C -2.637 173.900 176.600 -0.105 0.000 0.881 336 E CA -2.562 53.785 56.400 -0.088 0.000 0.754 336 E CB 1.701 31.349 29.700 -0.087 0.000 1.201 336 E HN 0.076 nan 8.360 nan 0.000 0.425 337 P HA 0.076 nan 4.420 nan 0.000 0.266 337 P C -0.812 176.408 177.300 -0.133 0.000 1.195 337 P CA 0.057 63.077 63.100 -0.132 0.000 0.768 337 P CB 0.800 32.368 31.700 -0.220 0.000 0.838 338 L N 2.930 124.073 121.223 -0.134 0.000 2.393 338 L HA 0.628 5.019 4.340 0.085 0.000 0.260 338 L C 0.025 176.769 176.870 -0.210 0.000 1.002 338 L CA -0.890 53.780 54.840 -0.283 0.000 0.818 338 L CB 2.269 43.962 42.059 -0.608 0.000 1.369 338 L HN 0.666 nan 8.230 nan 0.000 0.412 339 H N -1.216 117.605 119.070 -0.415 0.000 3.046 339 H HA 0.618 5.225 4.556 0.085 0.000 0.361 339 H C -1.068 174.113 175.328 -0.244 0.000 1.235 339 H CA -1.266 54.669 56.048 -0.188 0.000 1.146 339 H CB 1.400 31.146 29.762 -0.026 0.000 1.859 339 H HN 0.401 nan 8.280 nan 0.000 0.548 340 V N 0.690 120.431 119.914 -0.288 0.000 2.555 340 V HA 0.593 4.764 4.120 0.085 0.000 0.286 340 V C 0.922 176.825 176.094 -0.318 0.000 1.044 340 V CA 0.409 62.502 62.300 -0.346 0.000 1.026 340 V CB 0.384 32.023 31.823 -0.307 0.000 0.981 340 V HN 1.097 nan 8.190 nan 0.000 0.480 341 A N 3.895 126.542 122.820 -0.289 0.000 1.901 341 A HA 0.255 4.627 4.320 0.085 0.000 0.210 341 A C 1.004 178.615 177.584 0.046 0.000 1.208 341 A CA 0.970 52.914 52.037 -0.153 0.000 0.644 341 A CB -0.126 18.759 19.000 -0.191 0.000 0.863 341 A HN 1.103 nan 8.150 nan 0.000 0.454 342 Q N -1.800 118.023 119.800 0.039 0.000 2.345 342 Q HA 0.733 5.124 4.340 0.085 0.000 0.275 342 Q C -1.221 174.856 176.000 0.129 0.000 1.063 342 Q CA -0.784 55.082 55.803 0.105 0.000 0.819 342 Q CB 2.032 30.797 28.738 0.044 0.000 1.356 342 Q HN 0.346 nan 8.270 nan 0.000 0.418 343 A N 2.945 125.883 122.820 0.196 0.000 2.340 343 A HA 0.716 5.087 4.320 0.085 0.000 0.297 343 A C -1.027 176.642 177.584 0.141 0.000 1.195 343 A CA -0.602 51.547 52.037 0.187 0.000 0.769 343 A CB 0.623 19.815 19.000 0.321 0.000 1.163 343 A HN 0.716 nan 8.150 nan 0.000 0.472 344 L N -0.453 120.835 121.223 0.108 0.000 2.359 344 L HA 0.892 5.283 4.340 0.085 0.000 0.256 344 L C -0.711 176.216 176.870 0.095 0.000 1.026 344 L CA -0.630 54.269 54.840 0.099 0.000 0.828 344 L CB 1.968 44.073 42.059 0.077 0.000 1.406 344 L HN 0.628 nan 8.230 nan 0.000 0.413 345 Q N 1.214 121.076 119.800 0.102 0.000 2.263 345 Q HA 0.413 4.804 4.340 0.085 0.000 0.266 345 Q C -1.694 174.366 176.000 0.099 0.000 1.002 345 Q CA -0.670 55.183 55.803 0.084 0.000 0.790 345 Q CB 2.078 30.846 28.738 0.050 0.000 1.272 345 Q HN 0.746 nan 8.270 nan 0.000 0.435 346 K N 3.470 123.927 120.400 0.094 0.000 2.293 346 K HA 0.520 4.891 4.320 0.085 0.000 0.267 346 K C -1.398 175.278 176.600 0.128 0.000 1.010 346 K CA -0.453 55.897 56.287 0.105 0.000 0.875 346 K CB 1.234 33.789 32.500 0.091 0.000 1.106 346 K HN 0.421 nan 8.250 nan 0.000 0.450 347 V N 4.057 124.061 119.914 0.149 0.000 2.680 347 V HA 0.451 4.622 4.120 0.085 0.000 0.309 347 V C -0.688 175.497 176.094 0.152 0.000 1.052 347 V CA -0.909 61.506 62.300 0.191 0.000 0.908 347 V CB 1.786 33.764 31.823 0.260 0.000 1.001 347 V HN 0.716 nan 8.190 nan 0.000 0.431 348 K N 3.997 124.473 120.400 0.125 0.000 2.507 348 K HA 0.760 5.131 4.320 0.085 0.000 0.251 348 K C -1.849 174.758 176.600 0.012 0.000 0.943 348 K CA -0.551 55.783 56.287 0.078 0.000 0.794 348 K CB 2.383 34.922 32.500 0.065 0.000 1.188 348 K HN 0.736 nan 8.250 nan 0.000 0.428 349 I N 2.368 122.950 120.570 0.021 0.000 2.686 349 I HA 0.344 4.565 4.170 0.085 0.000 0.295 349 I C -1.583 174.503 176.117 -0.051 0.000 1.114 349 I CA -0.413 60.851 61.300 -0.058 0.000 1.038 349 I CB 2.090 40.092 38.000 0.003 0.000 1.238 349 I HN 0.696 nan 8.210 nan 0.000 0.420 350 E N 6.393 126.484 120.200 -0.181 0.000 2.255 350 E HA 0.405 4.806 4.350 0.085 0.000 0.256 350 E C -1.495 174.872 176.600 -0.388 0.000 0.887 350 E CA -0.663 55.593 56.400 -0.240 0.000 0.782 350 E CB 2.674 32.266 29.700 -0.180 0.000 1.214 350 E HN 0.264 nan 8.360 nan 0.000 0.417 351 V N 4.548 124.079 119.914 -0.638 0.000 2.347 351 V HA 0.324 4.495 4.120 0.085 0.000 0.280 351 V C -0.015 175.829 176.094 -0.416 0.000 1.021 351 V CA -0.609 61.318 62.300 -0.621 0.000 0.847 351 V CB 0.910 32.090 31.823 -1.071 0.000 0.990 351 V HN 0.686 nan 8.190 nan 0.000 0.444 352 N N 3.185 121.784 118.700 -0.169 0.000 3.229 352 N HA 0.318 5.110 4.740 0.085 0.000 0.315 352 N C 0.557 176.146 175.510 0.131 0.000 1.520 352 N CA -0.798 52.201 53.050 -0.085 0.000 0.769 352 N CB 1.134 39.562 38.487 -0.098 0.000 1.766 352 N HN 0.204 nan 8.380 nan 0.000 0.618 353 E N 0.018 120.272 120.200 0.090 0.000 2.097 353 E HA -0.092 4.309 4.350 0.085 0.000 0.196 353 E C 1.285 178.163 176.600 0.463 0.000 1.000 353 E CA 2.399 58.942 56.400 0.238 0.000 0.804 353 E CB -0.193 29.593 29.700 0.143 0.000 0.740 353 E HN 0.595 nan 8.360 nan 0.000 0.454 354 S N -1.126 114.732 115.700 0.262 0.000 2.446 354 S HA 0.275 4.796 4.470 0.085 0.000 0.225 354 S C 0.818 175.406 174.600 -0.021 0.000 1.016 354 S CA 0.509 58.818 58.200 0.182 0.000 0.943 354 S CB 0.659 63.868 63.200 0.014 0.000 0.786 354 S HN 0.431 nan 8.310 nan 0.000 0.508 355 G N -0.147 108.451 108.800 -0.336 0.000 2.441 355 G HA2 0.418 4.429 3.960 0.085 0.000 0.225 355 G HA3 0.418 4.429 3.960 0.085 0.000 0.225 355 G C -1.611 172.801 174.900 -0.813 0.000 1.200 355 G CA -0.428 44.029 45.100 -1.070 0.000 0.947 355 G HN 0.083 nan 8.290 nan 0.000 0.484 356 T N -0.481 113.645 114.554 -0.713 0.000 2.912 356 T HA 0.631 5.032 4.350 0.085 0.000 0.299 356 T C -1.629 172.673 174.700 -0.663 0.000 1.052 356 T CA -0.303 61.463 62.100 -0.556 0.000 0.996 356 T CB 2.055 70.704 68.868 -0.365 0.000 1.070 356 T HN 1.310 nan 8.240 nan 0.000 0.465 357 V N 2.273 121.877 119.914 -0.517 0.000 2.524 357 V HA 0.858 5.029 4.120 0.085 0.000 0.297 357 V C -0.996 174.850 176.094 -0.414 0.000 1.035 357 V CA -0.297 61.682 62.300 -0.534 0.000 0.867 357 V CB 0.846 32.446 31.823 -0.371 0.000 1.004 357 V HN 1.189 nan 8.190 nan 0.000 0.426 358 A N 4.627 127.169 122.820 -0.463 0.000 2.469 358 A HA 0.995 5.366 4.320 0.085 0.000 0.299 358 A C -0.540 176.920 177.584 -0.207 0.000 1.098 358 A CA -0.547 51.214 52.037 -0.460 0.000 0.737 358 A CB 2.445 20.814 19.000 -1.053 0.000 1.312 358 A HN 0.916 nan 8.150 nan 0.000 0.414 359 S N -0.867 114.830 115.700 -0.004 0.000 2.550 359 S HA 0.804 5.325 4.470 0.085 0.000 0.270 359 S C -1.048 173.775 174.600 0.373 0.000 1.145 359 S CA -0.195 58.169 58.200 0.273 0.000 0.852 359 S CB 1.779 65.106 63.200 0.211 0.000 1.119 359 S HN 1.528 nan 8.310 nan 0.000 0.465 360 S N 1.093 117.002 115.700 0.349 0.000 2.536 360 S HA 0.753 5.274 4.470 0.085 0.000 0.271 360 S C -1.644 173.048 174.600 0.154 0.000 1.134 360 S CA -0.371 57.977 58.200 0.247 0.000 0.897 360 S CB 1.780 65.093 63.200 0.189 0.000 1.094 360 S HN 0.551 nan 8.310 nan 0.000 0.473 361 S N 2.713 118.485 115.700 0.120 0.000 2.779 361 S HA 0.631 5.152 4.470 0.085 0.000 0.293 361 S C -1.067 173.585 174.600 0.087 0.000 1.150 361 S CA -0.405 57.867 58.200 0.119 0.000 1.057 361 S CB 0.855 64.133 63.200 0.130 0.000 1.021 361 S HN 0.771 nan 8.310 nan 0.000 0.485 362 T N 3.512 118.107 114.554 0.068 0.000 2.824 362 T HA 0.821 5.222 4.350 0.085 0.000 0.280 362 T C -0.386 174.354 174.700 0.067 0.000 0.995 362 T CA -0.630 61.497 62.100 0.045 0.000 1.009 362 T CB 1.579 70.445 68.868 -0.002 0.000 0.955 362 T HN 0.785 nan 8.240 nan 0.000 0.452 363 A N 2.255 125.114 122.820 0.065 0.000 2.455 363 A HA 0.734 5.106 4.320 0.085 0.000 0.300 363 A C -1.069 176.545 177.584 0.050 0.000 1.040 363 A CA -0.694 51.378 52.037 0.058 0.000 0.697 363 A CB 1.568 20.602 19.000 0.057 0.000 1.265 363 A HN 0.663 nan 8.150 nan 0.000 0.407 364 V N 3.598 123.532 119.914 0.033 0.000 2.378 364 V HA 0.471 4.642 4.120 0.085 0.000 0.288 364 V C -0.559 175.522 176.094 -0.021 0.000 1.016 364 V CA -0.118 62.195 62.300 0.021 0.000 0.840 364 V CB 1.101 32.938 31.823 0.022 0.000 0.994 364 V HN 0.715 nan 8.190 nan 0.000 0.431 365 I N 5.052 125.591 120.570 -0.051 0.000 2.474 365 I HA 0.462 4.683 4.170 0.085 0.000 0.294 365 I C -0.407 175.588 176.117 -0.203 0.000 1.005 365 I CA -0.996 60.231 61.300 -0.121 0.000 1.113 365 I CB 2.270 40.209 38.000 -0.102 0.000 1.289 365 I HN 0.206 nan 8.210 nan 0.000 0.436 366 V N 5.107 124.844 119.914 -0.295 0.000 2.385 366 V HA 0.228 4.400 4.120 0.085 0.000 0.269 366 V C 0.322 176.194 176.094 -0.369 0.000 1.043 366 V CA 0.063 62.125 62.300 -0.397 0.000 0.906 366 V CB 0.923 32.459 31.823 -0.478 0.000 0.995 366 V HN 0.946 nan 8.190 nan 0.000 0.467 367 S N 3.300 118.789 115.700 -0.353 0.000 3.209 367 S HA 0.146 4.667 4.470 0.085 0.000 0.787 367 S C -0.168 174.320 174.600 -0.187 0.000 0.904 367 S CA 0.767 58.817 58.200 -0.249 0.000 1.341 367 S CB -0.679 62.397 63.200 -0.208 0.000 1.100 367 S HN 2.294 nan 8.310 nan 0.000 0.534 368 A N 4.748 127.495 122.820 -0.122 0.000 2.332 368 A HA 0.773 5.144 4.320 0.085 0.000 0.293 368 A C -1.403 176.156 177.584 -0.041 0.000 1.014 368 A CA -0.708 51.282 52.037 -0.079 0.000 0.566 368 A CB 0.743 19.689 19.000 -0.090 0.000 1.483 368 A HN 0.679 nan 8.150 nan 0.000 0.603 369 R N 0.319 120.806 120.500 -0.022 0.000 2.621 369 R HA 0.589 4.980 4.340 0.085 0.000 0.292 369 R C -1.255 175.046 176.300 0.002 0.000 0.969 369 R CA -0.582 55.515 56.100 -0.004 0.000 0.887 369 R CB 1.604 31.904 30.300 0.001 0.000 1.180 369 R HN 0.865 nan 8.270 nan 0.000 0.450 370 M N 2.222 121.828 119.600 0.010 0.000 2.180 370 M HA 0.381 4.912 4.480 0.085 0.000 0.350 370 M C -0.227 176.082 176.300 0.015 0.000 1.125 370 M CA -0.587 54.722 55.300 0.015 0.000 1.031 370 M CB 1.504 34.117 32.600 0.022 0.000 1.623 370 M HN 0.686 nan 8.290 nan 0.000 0.451 371 A N 7.113 129.943 122.820 0.017 0.000 2.484 371 A HA 0.386 4.757 4.320 0.085 0.000 0.268 371 A C -2.251 175.342 177.584 0.016 0.000 1.114 371 A CA -1.014 51.033 52.037 0.016 0.000 0.780 371 A CB -1.030 17.981 19.000 0.019 0.000 1.061 371 A HN 0.604 nan 8.150 nan 0.000 0.505 372 P HA -0.150 nan 4.420 nan 0.000 0.261 372 P C 0.181 177.488 177.300 0.012 0.000 1.140 372 P CA 0.691 63.796 63.100 0.009 0.000 0.757 372 P CB 0.333 32.037 31.700 0.006 0.000 0.735 373 E N 2.634 122.839 120.200 0.008 0.000 2.529 373 E HA -0.111 4.290 4.350 0.085 0.000 0.259 373 E C -0.026 176.581 176.600 0.011 0.000 0.966 373 E CA -0.233 56.174 56.400 0.012 0.000 0.937 373 E CB 0.397 30.098 29.700 0.002 0.000 0.923 373 E HN 0.219 nan 8.360 nan 0.000 0.468 374 E N 4.866 125.079 120.200 0.021 0.000 2.217 374 E HA 0.208 4.609 4.350 0.085 0.000 0.279 374 E C -1.012 175.598 176.600 0.016 0.000 1.068 374 E CA -0.022 56.391 56.400 0.021 0.000 0.882 374 E CB 0.388 30.107 29.700 0.031 0.000 1.039 374 E HN 0.411 nan 8.360 nan 0.000 0.418 375 I N 5.954 126.529 120.570 0.009 0.000 2.465 375 I HA 0.465 4.686 4.170 0.085 0.000 0.291 375 I C -0.433 175.687 176.117 0.005 0.000 1.014 375 I CA -1.034 60.266 61.300 0.001 0.000 1.093 375 I CB 1.625 39.618 38.000 -0.011 0.000 1.267 375 I HN 0.555 nan 8.210 nan 0.000 0.431 376 I N 6.382 126.955 120.570 0.005 0.000 2.722 376 I HA 0.551 4.772 4.170 0.085 0.000 0.295 376 I C -1.548 174.572 176.117 0.006 0.000 1.161 376 I CA -0.571 60.735 61.300 0.010 0.000 1.032 376 I CB 2.142 40.154 38.000 0.020 0.000 1.244 376 I HN 0.593 nan 8.210 nan 0.000 0.421 377 M N 5.914 125.518 119.600 0.008 0.000 2.518 377 M HA 0.603 5.134 4.480 0.085 0.000 0.300 377 M C -1.665 174.644 176.300 0.015 0.000 1.175 377 M CA -0.562 54.742 55.300 0.007 0.000 0.890 377 M CB 2.180 34.779 32.600 -0.001 0.000 1.710 377 M HN 0.444 nan 8.290 nan 0.000 0.453 378 D N 0.238 120.654 120.400 0.027 0.000 2.912 378 D HA 0.138 4.829 4.640 0.085 0.000 0.263 378 D C -1.576 174.767 176.300 0.071 0.000 1.152 378 D CA -0.746 53.277 54.000 0.038 0.000 0.728 378 D CB 1.644 42.531 40.800 0.145 0.000 1.337 378 D HN 0.432 nan 8.370 nan 0.000 0.435 379 R N 1.672 122.213 120.500 0.068 0.000 2.486 379 R HA 0.247 4.638 4.340 0.085 0.000 0.303 379 R C -2.385 174.017 176.300 0.169 0.000 0.958 379 R CA 0.076 56.242 56.100 0.111 0.000 1.077 379 R CB 0.126 30.490 30.300 0.107 0.000 0.921 379 R HN 0.154 nan 8.270 nan 0.000 0.406 380 P HA 0.395 nan 4.420 nan 0.000 0.300 380 P C -1.633 175.794 177.300 0.210 0.000 1.306 380 P CA -0.871 62.302 63.100 0.121 0.000 1.113 380 P CB 1.463 33.178 31.700 0.025 0.000 1.615 381 F N -0.278 119.723 119.950 0.084 0.000 2.577 381 F HA 0.765 5.345 4.527 0.089 0.000 0.318 381 F C -1.418 174.458 175.800 0.127 0.000 1.065 381 F CA -1.546 56.524 58.000 0.117 0.000 0.929 381 F CB 0.877 39.944 39.000 0.113 0.000 1.237 381 F HN 0.099 nan 8.300 nan 0.000 0.468 382 L N 4.055 125.425 121.223 0.245 0.000 2.357 382 L HA 0.685 5.076 4.340 0.085 0.000 0.273 382 L C -0.907 176.151 176.870 0.314 0.000 1.080 382 L CA -0.719 54.183 54.840 0.103 0.000 0.803 382 L CB 1.215 43.349 42.059 0.125 0.000 1.174 382 L HN 0.757 nan 8.230 nan 0.000 0.443 383 F N 2.794 122.809 119.950 0.108 0.000 2.613 383 F HA 0.878 5.455 4.527 0.083 0.000 0.310 383 F C -1.606 174.303 175.800 0.182 0.000 1.085 383 F CA -1.046 57.096 58.000 0.237 0.000 0.945 383 F CB 1.626 40.808 39.000 0.303 0.000 1.298 383 F HN 0.161 nan 8.300 nan 0.000 0.455 384 V N 2.830 123.097 119.914 0.588 0.000 2.668 384 V HA 0.449 4.620 4.120 0.085 0.000 0.304 384 V C -1.085 175.335 176.094 0.542 0.000 1.071 384 V CA -0.803 61.725 62.300 0.381 0.000 0.894 384 V CB 1.760 33.701 31.823 0.196 0.000 1.008 384 V HN 0.813 nan 8.190 nan 0.000 0.425 385 V N 5.364 125.560 119.914 0.469 0.000 2.347 385 V HA 0.600 4.771 4.120 0.085 0.000 0.280 385 V C 0.076 176.301 176.094 0.218 0.000 1.021 385 V CA -0.442 62.101 62.300 0.406 0.000 0.847 385 V CB 1.482 33.524 31.823 0.366 0.000 0.990 385 V HN 0.874 nan 8.190 nan 0.000 0.444 386 R N 2.709 123.359 120.500 0.251 0.000 2.750 386 R HA 0.448 4.839 4.340 0.085 0.000 0.281 386 R C -0.871 175.525 176.300 0.160 0.000 0.972 386 R CA -0.749 55.443 56.100 0.154 0.000 0.912 386 R CB 1.547 31.937 30.300 0.149 0.000 1.187 386 R HN 0.842 nan 8.270 nan 0.000 0.464 387 H N 3.435 122.503 119.070 -0.003 0.000 2.641 387 H HA 0.155 4.762 4.556 0.085 0.000 0.295 387 H C -0.255 175.108 175.328 0.058 0.000 1.070 387 H CA -0.038 56.014 56.048 0.007 0.000 1.257 387 H CB 0.895 30.620 29.762 -0.063 0.000 1.393 387 H HN 0.738 nan 8.280 nan 0.000 0.464 388 N N 4.826 123.476 118.700 -0.083 0.000 2.120 388 N HA -0.118 4.673 4.740 0.085 0.000 0.188 388 N C -1.057 174.435 175.510 -0.031 0.000 1.024 388 N CA 1.027 54.076 53.050 -0.002 0.000 0.852 388 N CB -0.515 38.013 38.487 0.069 0.000 1.003 388 N HN 0.533 nan 8.380 nan 0.000 0.424 389 P HA -0.163 nan 4.420 nan 0.000 0.215 389 P C 1.432 178.793 177.300 0.102 0.000 1.157 389 P CA 1.645 64.738 63.100 -0.012 0.000 0.874 389 P CB -0.158 31.538 31.700 -0.008 0.000 0.790 390 T N -5.922 108.775 114.554 0.239 0.000 3.031 390 T HA 0.282 4.683 4.350 0.085 0.000 0.254 390 T C 1.488 176.258 174.700 0.118 0.000 1.060 390 T CA 0.641 62.866 62.100 0.208 0.000 1.135 390 T CB -0.740 68.265 68.868 0.227 0.000 0.896 390 T HN 0.236 nan 8.240 nan 0.000 0.472 391 G N 1.423 110.289 108.800 0.110 0.000 2.142 391 G HA2 -0.185 3.826 3.960 0.085 0.000 0.225 391 G HA3 -0.185 3.826 3.960 0.085 0.000 0.225 391 G C -0.015 174.898 174.900 0.021 0.000 1.015 391 G CA -0.029 45.101 45.100 0.049 0.000 0.716 391 G HN 0.706 nan 8.290 nan 0.000 0.508 392 T N 0.613 115.184 114.554 0.027 0.000 2.727 392 T HA 0.464 4.865 4.350 0.085 0.000 0.298 392 T C 0.533 175.195 174.700 -0.063 0.000 0.942 392 T CA 0.290 62.361 62.100 -0.048 0.000 0.997 392 T CB 2.064 70.828 68.868 -0.173 0.000 0.917 392 T HN 1.283 nan 8.240 nan 0.000 0.487 393 V N 6.319 126.193 119.914 -0.066 0.000 2.372 393 V HA 0.246 4.417 4.120 0.085 0.000 0.261 393 V C 0.603 176.638 176.094 -0.100 0.000 1.055 393 V CA -0.231 62.026 62.300 -0.070 0.000 0.930 393 V CB -0.160 31.607 31.823 -0.094 0.000 1.031 393 V HN 0.767 nan 8.190 nan 0.000 0.479 394 L N 6.611 127.747 121.223 -0.145 0.000 2.131 394 L HA 0.438 4.829 4.340 0.085 0.000 0.206 394 L C 0.369 176.884 176.870 -0.592 0.000 1.087 394 L CA 1.523 56.159 54.840 -0.341 0.000 0.767 394 L CB -0.456 41.396 42.059 -0.344 0.000 0.917 394 L HN 0.648 nan 8.230 nan 0.000 0.441 395 F N -2.286 117.672 119.950 0.014 0.000 2.643 395 F HA 0.637 5.215 4.527 0.086 0.000 0.314 395 F C -0.165 175.628 175.800 -0.012 0.000 1.096 395 F CA -0.801 57.236 58.000 0.062 0.000 0.953 395 F CB 1.628 40.760 39.000 0.219 0.000 1.345 395 F HN -0.365 nan 8.300 nan 0.000 0.468 396 M N 0.532 120.136 119.600 0.006 0.000 2.578 396 M HA 0.725 5.256 4.480 0.085 0.000 0.276 396 M C -0.742 175.029 176.300 -0.880 0.000 1.245 396 M CA -0.684 54.300 55.300 -0.526 0.000 0.871 396 M CB 2.952 35.104 32.600 -0.746 0.000 1.722 396 M HN 0.772 nan 8.290 nan 0.000 0.473 397 G N 0.562 108.582 108.800 -1.300 0.000 2.559 397 G HA2 0.594 4.605 3.960 0.085 0.000 0.291 397 G HA3 0.594 4.605 3.960 0.085 0.000 0.291 397 G C -2.224 172.322 174.900 -0.590 0.000 1.424 397 G CA -0.507 43.998 45.100 -0.991 0.000 0.786 397 G HN 0.573 nan 8.290 nan 0.000 0.485 398 Q N 0.438 120.071 119.800 -0.278 0.000 3.021 398 Q HA 0.430 4.821 4.340 0.085 0.000 0.234 398 Q C -0.670 175.175 176.000 -0.257 0.000 0.930 398 Q CA -0.388 55.297 55.803 -0.197 0.000 0.714 398 Q CB 2.240 30.972 28.738 -0.009 0.000 1.325 398 Q HN 0.392 nan 8.270 nan 0.000 0.473 399 V N 2.107 121.709 119.914 -0.521 0.000 2.997 399 V HA 0.408 4.579 4.120 0.085 0.000 0.311 399 V C 0.697 176.558 176.094 -0.389 0.000 1.066 399 V CA -0.861 61.100 62.300 -0.565 0.000 1.039 399 V CB 1.379 32.597 31.823 -1.008 0.000 1.081 399 V HN 0.739 nan 8.190 nan 0.000 0.467 400 M N 1.372 120.840 119.600 -0.219 0.000 2.245 400 M HA 0.393 4.924 4.480 0.085 0.000 0.330 400 M C -0.182 176.152 176.300 0.056 0.000 1.098 400 M CA 0.409 55.667 55.300 -0.070 0.000 1.172 400 M CB 0.344 32.790 32.600 -0.256 0.000 1.467 400 M HN 0.776 nan 8.290 nan 0.000 0.454 401 E N 3.580 123.876 120.200 0.160 0.000 2.235 401 E HA 0.520 4.922 4.350 0.085 0.000 0.252 401 E C -2.689 173.989 176.600 0.131 0.000 0.886 401 E CA -2.041 54.478 56.400 0.200 0.000 0.767 401 E CB 1.542 31.413 29.700 0.285 0.000 1.205 401 E HN 0.531 nan 8.360 nan 0.000 0.421 402 P HA 0.000 nan 4.420 nan 0.000 0.216 402 P CA 0.000 63.160 63.100 0.100 0.000 0.800 402 P CB 0.000 31.689 31.700 -0.018 0.000 0.726