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 1amz_1_A DATA FIRST_RESID 3 DATA SEQUENCE STNLKDVLAS LIPKEQARIK TFRQQHGNTA VGQITVDMSY GGMRGMKGLI DATA SEQUENCE YETSVLDPDE GIRFRGFSIP ECQKLLPKAG GGEEPLPEGL FWLLVTGQIP DATA SEQUENCE TPEQVSWVSK EWAKRAALPS HVVTMLDNFP TNLHPMSQLS AAITALNSES DATA SEQUENCE NFARAYAEGI NRTKYWEFVY EDAMDLIAKL PCVAAKIYRN LYRAGSSIGA DATA SEQUENCE IDSKLDWSHN FTNMLGYTDP QFTELMRLYL TIHSDHEGGN VSAHTSHLVG DATA SEQUENCE SALSDPYLSF AAAMNGLAGP LHGLANQEVL LWLSQLQKDL GADASDEKLR DATA SEQUENCE DYIWNTLNSG RVVPGYGHAV LRKTDPRYTC QREFALKHLP SDPMFKLVAQ DATA SEQUENCE LYKIVPNVLL EQGKAKNPWP NVDAHSGVLL QYYGMTEMNY YTVLFGVSRA DATA SEQUENCE LGVLAQLIWS RALGFPLERP KSMSTAGLEK LSAGG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.517 174.600 -0.139 0.000 1.055 3 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 3 S CB 0.000 63.178 63.200 -0.038 0.000 0.593 4 T N 2.620 117.028 114.554 -0.244 0.000 2.856 4 T HA 0.567 4.893 4.350 -0.040 0.000 0.292 4 T C -0.580 173.646 174.700 -0.789 0.000 0.980 4 T CA -0.171 61.652 62.100 -0.463 0.000 1.091 4 T CB 0.847 69.376 68.868 -0.565 0.000 0.936 4 T HN 0.443 nan 8.240 nan 0.000 0.503 5 N N 2.672 120.985 118.700 -0.645 0.000 2.699 5 N HA 0.148 4.864 4.740 -0.040 0.000 0.271 5 N C 0.560 175.817 175.510 -0.422 0.000 1.216 5 N CA -0.372 52.312 53.050 -0.609 0.000 0.844 5 N CB 0.683 39.044 38.487 -0.211 0.000 1.462 5 N HN 0.345 nan 8.380 nan 0.000 0.555 6 L N 4.320 125.242 121.223 -0.501 0.000 2.079 6 L HA -0.070 4.245 4.340 -0.040 0.000 0.210 6 L C 2.209 178.917 176.870 -0.270 0.000 1.081 6 L CA 1.934 56.582 54.840 -0.320 0.000 0.752 6 L CB -0.393 41.666 42.059 0.001 0.000 0.896 6 L HN 0.602 nan 8.230 nan 0.000 0.433 7 K N -0.861 119.387 120.400 -0.254 0.000 2.103 7 K HA -0.201 4.095 4.320 -0.040 0.000 0.207 7 K C 1.628 178.115 176.600 -0.187 0.000 1.048 7 K CA 1.697 57.735 56.287 -0.416 0.000 0.930 7 K CB -0.092 32.067 32.500 -0.569 0.000 0.716 7 K HN 0.422 nan 8.250 nan 0.000 0.444 8 D N -0.014 120.295 120.400 -0.152 0.000 2.183 8 D HA -0.105 4.511 4.640 -0.040 0.000 0.203 8 D C 1.898 178.125 176.300 -0.123 0.000 0.969 8 D CA 0.733 54.670 54.000 -0.104 0.000 0.842 8 D CB 0.063 40.809 40.800 -0.090 0.000 0.957 8 D HN 0.025 nan 8.370 nan 0.000 0.484 9 V N 1.096 120.912 119.914 -0.164 0.000 2.307 9 V HA -0.180 3.915 4.120 -0.040 0.000 0.245 9 V C 2.670 178.635 176.094 -0.216 0.000 1.045 9 V CA 0.998 63.201 62.300 -0.161 0.000 1.024 9 V CB -0.379 31.341 31.823 -0.171 0.000 0.651 9 V HN 0.171 nan 8.190 nan 0.000 0.449 10 L N 0.118 121.151 121.223 -0.317 0.000 2.083 10 L HA -0.178 4.138 4.340 -0.040 0.000 0.209 10 L C 2.697 179.243 176.870 -0.541 0.000 1.083 10 L CA 1.526 56.067 54.840 -0.499 0.000 0.752 10 L CB -0.700 40.949 42.059 -0.683 0.000 0.899 10 L HN 0.376 nan 8.230 nan 0.000 0.433 11 A N -1.026 121.605 122.820 -0.314 0.000 1.978 11 A HA -0.211 4.085 4.320 -0.040 0.000 0.220 11 A C 2.456 179.948 177.584 -0.154 0.000 1.170 11 A CA 2.235 54.174 52.037 -0.163 0.000 0.636 11 A CB -0.449 18.575 19.000 0.040 0.000 0.810 11 A HN 0.420 nan 8.150 nan 0.000 0.448 12 S N -0.951 114.667 115.700 -0.137 0.000 2.406 12 S HA 0.072 4.517 4.470 -0.040 0.000 0.224 12 S C 1.777 176.326 174.600 -0.085 0.000 1.030 12 S CA 0.884 59.031 58.200 -0.088 0.000 0.958 12 S CB -0.262 62.901 63.200 -0.061 0.000 0.811 12 S HN 0.463 nan 8.310 nan 0.000 0.489 13 L N 1.237 122.398 121.223 -0.104 0.000 2.072 13 L HA 0.007 4.323 4.340 -0.040 0.000 0.205 13 L C 2.028 178.908 176.870 0.015 0.000 1.079 13 L CA 0.981 55.813 54.840 -0.013 0.000 0.752 13 L CB -0.379 41.708 42.059 0.046 0.000 0.906 13 L HN 0.268 nan 8.230 nan 0.000 0.436 14 I N -0.051 120.417 120.570 -0.170 0.000 2.113 14 I HA -0.284 3.861 4.170 -0.040 0.000 0.242 14 I C -0.527 175.552 176.117 -0.064 0.000 1.064 14 I CA 1.708 62.881 61.300 -0.211 0.000 1.320 14 I CB -1.446 36.160 38.000 -0.656 0.000 1.028 14 I HN 0.257 nan 8.210 nan 0.000 0.406 15 P HA -0.157 nan 4.420 nan 0.000 0.218 15 P C 1.061 178.363 177.300 0.003 0.000 1.149 15 P CA 1.448 64.535 63.100 -0.022 0.000 0.817 15 P CB -0.183 31.504 31.700 -0.020 0.000 0.785 16 K N -0.013 120.388 120.400 0.003 0.000 2.062 16 K HA -0.069 4.227 4.320 -0.040 0.000 0.205 16 K C 1.812 178.422 176.600 0.017 0.000 1.051 16 K CA 0.970 57.262 56.287 0.008 0.000 0.941 16 K CB -0.711 31.788 32.500 -0.001 0.000 0.719 16 K HN 0.122 nan 8.250 nan 0.000 0.440 17 E N 1.853 122.075 120.200 0.036 0.000 2.110 17 E HA -0.157 4.169 4.350 -0.040 0.000 0.193 17 E C 2.147 178.782 176.600 0.057 0.000 0.988 17 E CA 1.120 57.536 56.400 0.027 0.000 0.804 17 E CB -0.123 29.596 29.700 0.031 0.000 0.745 17 E HN 0.416 nan 8.360 nan 0.000 0.458 18 Q N 0.275 120.116 119.800 0.069 0.000 2.096 18 Q HA -0.118 4.198 4.340 -0.040 0.000 0.204 18 Q C 2.186 178.230 176.000 0.072 0.000 0.982 18 Q CA 1.679 57.528 55.803 0.076 0.000 0.850 18 Q CB -0.226 28.547 28.738 0.057 0.000 0.901 18 Q HN 0.249 nan 8.270 nan 0.000 0.422 19 A N 1.657 124.508 122.820 0.052 0.000 1.902 19 A HA -0.230 4.066 4.320 -0.040 0.000 0.217 19 A C 2.063 179.684 177.584 0.061 0.000 1.181 19 A CA 1.656 53.723 52.037 0.050 0.000 0.623 19 A CB -0.588 18.432 19.000 0.033 0.000 0.818 19 A HN 0.377 nan 8.150 nan 0.000 0.443 20 R N -0.160 120.370 120.500 0.051 0.000 2.096 20 R HA -0.026 4.290 4.340 -0.040 0.000 0.235 20 R C 1.716 178.082 176.300 0.110 0.000 1.127 20 R CA 1.886 58.017 56.100 0.051 0.000 0.968 20 R CB -0.471 29.830 30.300 0.001 0.000 0.861 20 R HN 0.479 nan 8.270 nan 0.000 0.440 21 I N 1.069 121.716 120.570 0.128 0.000 2.406 21 I HA -0.165 3.981 4.170 -0.040 0.000 0.249 21 I C 2.602 178.841 176.117 0.203 0.000 1.122 21 I CA 1.151 62.578 61.300 0.211 0.000 1.431 21 I CB -0.252 37.869 38.000 0.201 0.000 1.087 21 I HN 0.283 nan 8.210 nan 0.000 0.424 22 K N 1.063 121.546 120.400 0.139 0.000 2.032 22 K HA -0.190 4.106 4.320 -0.040 0.000 0.209 22 K C 1.960 178.620 176.600 0.100 0.000 1.048 22 K CA 2.190 58.540 56.287 0.104 0.000 0.927 22 K CB -0.208 32.339 32.500 0.079 0.000 0.712 22 K HN 0.143 nan 8.250 nan 0.000 0.441 23 T N 0.738 115.360 114.554 0.114 0.000 2.788 23 T HA -0.129 4.197 4.350 -0.040 0.000 0.268 23 T C 1.366 176.172 174.700 0.178 0.000 1.044 23 T CA 1.246 63.413 62.100 0.113 0.000 1.139 23 T CB -0.389 68.541 68.868 0.102 0.000 0.867 23 T HN 0.315 nan 8.240 nan 0.000 0.454 24 F N 2.315 122.296 119.950 0.051 0.000 2.171 24 F HA 0.018 4.520 4.527 -0.042 0.000 0.300 24 F C 2.245 178.101 175.800 0.094 0.000 1.090 24 F CA 0.986 59.036 58.000 0.083 0.000 1.293 24 F CB -0.313 38.724 39.000 0.062 0.000 1.013 24 F HN -0.063 nan 8.300 nan 0.000 0.486 25 R N -0.259 120.212 120.500 -0.048 0.000 2.148 25 R HA -0.097 4.219 4.340 -0.040 0.000 0.223 25 R C 2.292 178.520 176.300 -0.120 0.000 1.088 25 R CA 1.101 57.086 56.100 -0.192 0.000 0.985 25 R CB -0.318 29.943 30.300 -0.066 0.000 0.880 25 R HN 0.448 nan 8.270 nan 0.000 0.451 26 Q N 0.278 120.051 119.800 -0.043 0.000 2.046 26 Q HA -0.192 4.124 4.340 -0.040 0.000 0.200 26 Q C 2.055 178.002 176.000 -0.088 0.000 0.975 26 Q CA 1.446 57.224 55.803 -0.042 0.000 0.836 26 Q CB 0.109 28.844 28.738 -0.006 0.000 0.896 26 Q HN 0.401 nan 8.270 nan 0.000 0.428 27 Q N -0.973 118.770 119.800 -0.096 0.000 2.083 27 Q HA -0.108 4.207 4.340 -0.040 0.000 0.198 27 Q C 0.913 176.649 176.000 -0.441 0.000 0.969 27 Q CA 0.878 56.549 55.803 -0.219 0.000 0.838 27 Q CB 0.383 29.047 28.738 -0.124 0.000 0.900 27 Q HN 0.437 nan 8.270 nan 0.000 0.436 28 H N -2.219 116.716 119.070 -0.225 0.000 2.785 28 H HA 0.190 4.722 4.556 -0.040 0.000 0.268 28 H C 1.368 176.501 175.328 -0.325 0.000 1.153 28 H CA 0.447 56.328 56.048 -0.277 0.000 1.111 28 H CB 0.816 30.347 29.762 -0.385 0.000 1.633 28 H HN 0.310 nan 8.280 nan 0.000 0.576 29 G N 1.926 110.607 108.800 -0.198 0.000 2.475 29 G HA2 -0.289 3.647 3.960 -0.040 0.000 0.220 29 G HA3 -0.289 3.647 3.960 -0.040 0.000 0.220 29 G C 1.446 176.287 174.900 -0.100 0.000 1.125 29 G CA 0.919 45.919 45.100 -0.166 0.000 0.755 29 G HN 0.425 nan 8.290 nan 0.000 0.565 30 N N 0.192 118.848 118.700 -0.074 0.000 2.336 30 N HA 0.002 4.718 4.740 -0.040 0.000 0.189 30 N C 0.137 175.634 175.510 -0.021 0.000 1.113 30 N CA 0.140 53.163 53.050 -0.045 0.000 0.858 30 N CB -0.346 38.117 38.487 -0.040 0.000 0.970 30 N HN 0.008 nan 8.380 nan 0.000 0.471 31 T N 1.525 116.078 114.554 -0.001 0.000 2.888 31 T HA 0.347 4.673 4.350 -0.040 0.000 0.301 31 T C 0.373 175.076 174.700 0.005 0.000 1.001 31 T CA -0.261 61.862 62.100 0.039 0.000 1.147 31 T CB 0.912 69.861 68.868 0.136 0.000 0.931 31 T HN 0.352 nan 8.240 nan 0.000 0.541 32 A N 2.592 125.417 122.820 0.007 0.000 2.331 32 A HA 0.498 4.793 4.320 -0.040 0.000 0.283 32 A C 1.222 178.804 177.584 -0.003 0.000 1.142 32 A CA -0.732 51.303 52.037 -0.003 0.000 0.812 32 A CB 0.339 19.338 19.000 -0.003 0.000 1.074 32 A HN 0.954 nan 8.150 nan 0.000 0.497 33 V N 0.216 120.124 119.914 -0.009 0.000 3.528 33 V HA 0.648 4.744 4.120 -0.040 0.000 0.294 33 V C 0.600 176.687 176.094 -0.011 0.000 1.404 33 V CA 0.641 62.936 62.300 -0.009 0.000 1.065 33 V CB -0.613 31.204 31.823 -0.009 0.000 0.904 33 V HN 1.682 nan 8.190 nan 0.000 0.435 34 G N -0.564 108.230 108.800 -0.010 0.000 2.322 34 G HA2 0.469 4.405 3.960 -0.040 0.000 0.295 34 G HA3 0.469 4.405 3.960 -0.040 0.000 0.295 34 G C -2.017 172.877 174.900 -0.009 0.000 1.369 34 G CA -0.708 44.386 45.100 -0.010 0.000 0.821 34 G HN 0.190 nan 8.290 nan 0.000 0.536 35 Q N -0.960 118.836 119.800 -0.007 0.000 2.416 35 Q HA 0.665 4.981 4.340 -0.040 0.000 0.279 35 Q C -0.825 175.172 176.000 -0.005 0.000 1.101 35 Q CA -0.902 54.898 55.803 -0.005 0.000 0.830 35 Q CB 2.987 31.725 28.738 -0.001 0.000 1.402 35 Q HN 0.473 nan 8.270 nan 0.000 0.445 36 I N 1.361 121.929 120.570 -0.004 0.000 2.378 36 I HA 0.296 4.441 4.170 -0.040 0.000 0.291 36 I C 0.211 176.330 176.117 0.005 0.000 0.992 36 I CA -0.448 60.850 61.300 -0.003 0.000 1.154 36 I CB 1.772 39.767 38.000 -0.009 0.000 1.315 36 I HN 0.643 nan 8.210 nan 0.000 0.448 37 T N 1.714 116.275 114.554 0.012 0.000 2.948 37 T HA 0.376 4.701 4.350 -0.040 0.000 0.285 37 T C 1.092 175.818 174.700 0.042 0.000 1.019 37 T CA -0.773 61.342 62.100 0.025 0.000 1.013 37 T CB 1.958 70.843 68.868 0.028 0.000 1.117 37 T HN 0.187 nan 8.240 nan 0.000 0.533 38 V N 0.955 120.909 119.914 0.067 0.000 2.287 38 V HA -0.159 3.937 4.120 -0.040 0.000 0.248 38 V C 2.437 178.650 176.094 0.198 0.000 1.053 38 V CA 2.138 64.516 62.300 0.131 0.000 1.027 38 V CB -0.794 31.121 31.823 0.154 0.000 0.646 38 V HN 0.884 nan 8.190 nan 0.000 0.447 39 D N -0.627 119.855 120.400 0.137 0.000 2.218 39 D HA -0.137 4.478 4.640 -0.040 0.000 0.204 39 D C 2.139 178.502 176.300 0.106 0.000 0.976 39 D CA 1.251 55.329 54.000 0.130 0.000 0.853 39 D CB -0.173 40.666 40.800 0.066 0.000 0.939 39 D HN 0.393 nan 8.370 nan 0.000 0.481 40 M N -0.260 119.378 119.600 0.064 0.000 2.200 40 M HA -0.088 4.368 4.480 -0.040 0.000 0.265 40 M C 2.215 178.527 176.300 0.020 0.000 1.066 40 M CA 0.800 56.121 55.300 0.034 0.000 1.127 40 M CB 0.110 32.717 32.600 0.013 0.000 1.379 40 M HN -0.153 nan 8.290 nan 0.000 0.420 41 S N -0.665 115.035 115.700 -0.001 0.000 2.383 41 S HA -0.101 4.345 4.470 -0.040 0.000 0.227 41 S C 1.599 176.121 174.600 -0.130 0.000 1.026 41 S CA 1.088 59.232 58.200 -0.093 0.000 0.981 41 S CB -0.284 62.811 63.200 -0.176 0.000 0.818 41 S HN 0.409 nan 8.310 nan 0.000 0.472 42 Y N 1.159 121.458 120.300 -0.002 0.000 2.395 42 Y HA 0.171 4.697 4.550 -0.039 0.000 0.293 42 Y C 2.201 178.098 175.900 -0.005 0.000 1.123 42 Y CA 0.484 58.583 58.100 -0.003 0.000 1.227 42 Y CB -0.263 38.195 38.460 -0.003 0.000 1.012 42 Y HN 0.309 nan 8.280 nan 0.000 0.552 43 G N -0.946 107.933 108.800 0.131 0.000 3.591 43 G HA2 0.354 4.290 3.960 -0.040 0.000 0.282 43 G HA3 0.354 4.290 3.960 -0.040 0.000 0.282 43 G C 1.038 175.957 174.900 0.031 0.000 1.238 43 G CA 0.039 45.182 45.100 0.072 0.000 0.993 43 G HN 0.452 nan 8.290 nan 0.000 0.542 44 G N 0.759 109.572 108.800 0.021 0.000 2.305 44 G HA2 -0.302 3.634 3.960 -0.040 0.000 0.287 44 G HA3 -0.302 3.634 3.960 -0.040 0.000 0.287 44 G C 0.891 175.790 174.900 -0.000 0.000 1.036 44 G CA 0.404 45.507 45.100 0.004 0.000 0.887 44 G HN 1.062 nan 8.290 nan 0.000 0.505 45 M N -3.116 116.483 119.600 -0.002 0.000 2.751 45 M HA -0.192 4.263 4.480 -0.040 0.000 0.199 45 M C 0.955 177.247 176.300 -0.014 0.000 0.550 45 M CA 1.426 56.721 55.300 -0.009 0.000 0.640 45 M CB -0.902 31.691 32.600 -0.011 0.000 2.351 45 M HN 0.470 nan 8.290 nan 0.000 0.613 46 R N 1.280 121.777 120.500 -0.005 0.000 2.484 46 R HA 0.342 4.658 4.340 -0.040 0.000 0.293 46 R C 1.334 177.630 176.300 -0.007 0.000 1.023 46 R CA 1.926 58.021 56.100 -0.008 0.000 1.037 46 R CB 0.184 30.484 30.300 -0.000 0.000 0.951 46 R HN 0.531 nan 8.270 nan 0.000 0.418 47 G N 3.275 112.066 108.800 -0.014 0.000 2.179 47 G HA2 -0.304 3.631 3.960 -0.040 0.000 0.260 47 G HA3 -0.304 3.631 3.960 -0.040 0.000 0.260 47 G C 0.085 174.972 174.900 -0.021 0.000 0.977 47 G CA 0.300 45.392 45.100 -0.014 0.000 0.641 47 G HN 0.522 nan 8.290 nan 0.000 0.533 48 M N 0.567 120.151 119.600 -0.028 0.000 2.146 48 M HA 0.312 4.768 4.480 -0.040 0.000 0.357 48 M C 0.410 176.681 176.300 -0.049 0.000 1.261 48 M CA -0.025 55.255 55.300 -0.033 0.000 1.106 48 M CB 1.042 33.623 32.600 -0.032 0.000 1.612 48 M HN 0.010 nan 8.290 nan 0.000 0.470 49 K N 2.065 122.439 120.400 -0.044 0.000 2.262 49 K HA 0.220 4.515 4.320 -0.040 0.000 0.288 49 K C 0.844 177.408 176.600 -0.061 0.000 1.090 49 K CA -0.161 56.094 56.287 -0.054 0.000 0.918 49 K CB 0.408 32.884 32.500 -0.041 0.000 1.139 49 K HN 0.935 nan 8.250 nan 0.000 0.462 50 G N 3.256 112.003 108.800 -0.088 0.000 3.079 50 G HA2 0.203 4.138 3.960 -0.040 0.000 0.233 50 G HA3 0.203 4.138 3.960 -0.040 0.000 0.233 50 G C -0.046 174.791 174.900 -0.106 0.000 1.062 50 G CA -0.094 44.953 45.100 -0.089 0.000 0.809 50 G HN 0.365 nan 8.290 nan 0.000 0.535 51 L N 0.731 121.878 121.223 -0.127 0.000 2.424 51 L HA 0.540 4.856 4.340 -0.040 0.000 0.258 51 L C -1.071 175.748 176.870 -0.084 0.000 0.995 51 L CA -1.136 53.626 54.840 -0.130 0.000 0.821 51 L CB 2.574 44.490 42.059 -0.238 0.000 1.383 51 L HN -0.201 nan 8.230 nan 0.000 0.410 52 I N 1.722 122.249 120.570 -0.072 0.000 2.336 52 I HA 0.337 4.483 4.170 -0.040 0.000 0.292 52 I C -1.259 174.968 176.117 0.183 0.000 0.991 52 I CA -0.300 61.008 61.300 0.013 0.000 1.227 52 I CB 1.298 39.263 38.000 -0.058 0.000 1.366 52 I HN 0.524 nan 8.210 nan 0.000 0.466 53 Y N 5.654 125.970 120.300 0.026 0.000 2.330 53 Y HA 0.251 4.774 4.550 -0.045 0.000 0.324 53 Y C 0.811 176.731 175.900 0.034 0.000 1.093 53 Y CA -0.424 57.709 58.100 0.055 0.000 1.103 53 Y CB 1.580 40.013 38.460 -0.046 0.000 1.183 53 Y HN 0.557 nan 8.280 nan 0.000 0.433 54 E N 1.246 121.368 120.200 -0.129 0.000 2.190 54 E HA -0.072 4.254 4.350 -0.040 0.000 0.191 54 E C 1.750 178.263 176.600 -0.144 0.000 0.978 54 E CA 1.412 57.714 56.400 -0.164 0.000 0.839 54 E CB 0.160 29.650 29.700 -0.349 0.000 0.787 54 E HN 0.863 nan 8.360 nan 0.000 0.473 55 T N -0.602 113.858 114.554 -0.158 0.000 2.867 55 T HA -0.049 4.277 4.350 -0.040 0.000 0.268 55 T C 1.228 176.034 174.700 0.178 0.000 1.057 55 T CA 0.816 62.908 62.100 -0.012 0.000 1.136 55 T CB -0.039 68.817 68.868 -0.020 0.000 0.874 55 T HN 0.099 nan 8.240 nan 0.000 0.466 56 S N -0.846 115.011 115.700 0.261 0.000 2.565 56 S HA 0.675 5.121 4.470 -0.040 0.000 0.269 56 S C -1.517 173.162 174.600 0.132 0.000 1.153 56 S CA -0.986 57.351 58.200 0.228 0.000 0.835 56 S CB 2.217 65.623 63.200 0.344 0.000 1.122 56 S HN 0.195 nan 8.310 nan 0.000 0.462 57 V N 1.773 121.687 119.914 0.001 0.000 2.686 57 V HA 0.600 4.696 4.120 -0.040 0.000 0.306 57 V C -1.170 174.836 176.094 -0.146 0.000 1.065 57 V CA -0.648 61.617 62.300 -0.058 0.000 0.894 57 V CB 1.649 33.437 31.823 -0.059 0.000 1.004 57 V HN 0.931 nan 8.190 nan 0.000 0.424 58 L N 4.082 125.195 121.223 -0.183 0.000 2.282 58 L HA 0.584 4.900 4.340 -0.040 0.000 0.288 58 L C -0.189 176.581 176.870 -0.168 0.000 1.033 58 L CA 0.369 55.061 54.840 -0.248 0.000 0.807 58 L CB 1.314 43.145 42.059 -0.381 0.000 1.209 58 L HN 0.764 nan 8.230 nan 0.000 0.423 59 D N 6.372 126.680 120.400 -0.154 0.000 2.232 59 D HA 0.281 4.897 4.640 -0.040 0.000 0.242 59 D C -1.982 174.259 176.300 -0.099 0.000 1.093 59 D CA -1.748 52.186 54.000 -0.110 0.000 0.845 59 D CB 2.457 43.197 40.800 -0.101 0.000 1.124 59 D HN 0.374 nan 8.370 nan 0.000 0.467 60 P HA -0.085 nan 4.420 nan 0.000 0.219 60 P C 0.440 177.713 177.300 -0.044 0.000 1.146 60 P CA 1.016 64.089 63.100 -0.044 0.000 0.808 60 P CB 0.521 32.212 31.700 -0.015 0.000 0.779 61 D N -0.967 119.402 120.400 -0.052 0.000 2.323 61 D HA -0.007 4.609 4.640 -0.040 0.000 0.218 61 D C 1.623 177.877 176.300 -0.077 0.000 0.973 61 D CA 0.698 54.664 54.000 -0.056 0.000 0.890 61 D CB -0.021 40.751 40.800 -0.046 0.000 1.011 61 D HN 0.250 nan 8.370 nan 0.000 0.499 62 E N 0.277 120.429 120.200 -0.080 0.000 2.452 62 E HA 0.297 4.623 4.350 -0.040 0.000 0.197 62 E C 0.812 177.353 176.600 -0.098 0.000 1.022 62 E CA 0.171 56.520 56.400 -0.085 0.000 0.890 62 E CB 0.947 30.601 29.700 -0.077 0.000 0.918 62 E HN 0.215 nan 8.360 nan 0.000 0.496 63 G N 1.227 109.959 108.800 -0.113 0.000 2.698 63 G HA2 -0.276 3.659 3.960 -0.040 0.000 0.225 63 G HA3 -0.276 3.659 3.960 -0.040 0.000 0.225 63 G C -0.500 174.299 174.900 -0.168 0.000 1.345 63 G CA -0.445 44.582 45.100 -0.123 0.000 0.871 63 G HN 0.151 nan 8.290 nan 0.000 0.540 64 I N 0.729 121.186 120.570 -0.188 0.000 2.634 64 I HA 0.574 4.720 4.170 -0.040 0.000 0.284 64 I C 0.870 176.753 176.117 -0.390 0.000 1.124 64 I CA 0.010 61.120 61.300 -0.316 0.000 1.417 64 I CB 0.469 38.285 38.000 -0.305 0.000 1.396 64 I HN 0.573 nan 8.210 nan 0.000 0.571 65 R N 6.236 126.519 120.500 -0.362 0.000 2.561 65 R HA 0.424 4.740 4.340 -0.040 0.000 0.297 65 R C -1.605 174.565 176.300 -0.217 0.000 0.969 65 R CA -0.645 55.288 56.100 -0.278 0.000 0.879 65 R CB 1.346 31.562 30.300 -0.141 0.000 1.178 65 R HN 0.356 nan 8.270 nan 0.000 0.445 66 F N 3.104 123.130 119.950 0.126 0.000 2.334 66 F HA 0.329 4.830 4.527 -0.044 0.000 0.367 66 F C 0.711 176.624 175.800 0.189 0.000 1.115 66 F CA -0.947 57.145 58.000 0.154 0.000 1.116 66 F CB 0.881 39.988 39.000 0.179 0.000 1.230 66 F HN 0.367 nan 8.300 nan 0.000 0.484 67 R N 2.074 122.728 120.500 0.256 0.000 3.405 67 R HA -0.232 4.084 4.340 -0.040 0.000 0.258 67 R C 1.172 177.466 176.300 -0.010 0.000 1.030 67 R CA 0.792 56.969 56.100 0.130 0.000 0.691 67 R CB -1.993 28.422 30.300 0.192 0.000 1.093 67 R HN 1.171 nan 8.270 nan 0.000 0.448 68 G N -1.743 107.005 108.800 -0.087 0.000 2.199 68 G HA2 -0.339 3.597 3.960 -0.040 0.000 0.254 68 G HA3 -0.339 3.597 3.960 -0.040 0.000 0.254 68 G C 0.013 174.678 174.900 -0.392 0.000 0.982 68 G CA 0.291 45.213 45.100 -0.297 0.000 0.632 68 G HN 0.304 nan 8.290 nan 0.000 0.529 69 F N 2.156 122.132 119.950 0.043 0.000 2.443 69 F HA 0.664 5.166 4.527 -0.042 0.000 0.335 69 F C 1.043 176.855 175.800 0.020 0.000 1.104 69 F CA -0.322 57.708 58.000 0.049 0.000 1.013 69 F CB 1.870 40.933 39.000 0.105 0.000 1.136 69 F HN 0.239 nan 8.300 nan 0.000 0.470 70 S N 2.429 118.238 115.700 0.180 0.000 2.634 70 S HA 0.367 4.812 4.470 -0.040 0.000 0.261 70 S C 1.252 175.928 174.600 0.127 0.000 1.271 70 S CA -0.717 57.520 58.200 0.062 0.000 0.985 70 S CB 0.704 63.918 63.200 0.023 0.000 0.968 70 S HN 0.630 nan 8.310 nan 0.000 0.568 71 I N 1.285 121.893 120.570 0.064 0.000 2.163 71 I HA -0.099 4.047 4.170 -0.040 0.000 0.243 71 I C -0.707 175.471 176.117 0.101 0.000 1.085 71 I CA 1.220 62.595 61.300 0.126 0.000 1.347 71 I CB -1.650 36.394 38.000 0.074 0.000 1.044 71 I HN 0.517 nan 8.210 nan 0.000 0.408 72 P HA -0.151 nan 4.420 nan 0.000 0.217 72 P C 1.308 178.646 177.300 0.063 0.000 1.150 72 P CA 1.456 64.586 63.100 0.051 0.000 0.832 72 P CB -0.054 31.665 31.700 0.032 0.000 0.787 73 E N -0.900 119.358 120.200 0.096 0.000 2.051 73 E HA -0.152 4.174 4.350 -0.040 0.000 0.192 73 E C 2.126 178.756 176.600 0.049 0.000 0.991 73 E CA 1.261 57.728 56.400 0.112 0.000 0.799 73 E CB -0.744 29.103 29.700 0.246 0.000 0.748 73 E HN 0.190 nan 8.360 nan 0.000 0.449 74 C N 0.831 120.180 119.300 0.081 0.000 2.413 74 C HA -0.172 4.264 4.460 -0.040 0.000 0.276 74 C C 2.768 177.765 174.990 0.011 0.000 1.236 74 C CA 0.883 59.915 59.018 0.024 0.000 1.735 74 C CB -0.844 26.978 27.740 0.136 0.000 2.031 74 C HN 0.489 nan 8.230 nan 0.000 0.474 75 Q N 0.786 120.612 119.800 0.044 0.000 2.112 75 Q HA -0.293 4.023 4.340 -0.040 0.000 0.206 75 Q C 2.228 178.235 176.000 0.011 0.000 0.987 75 Q CA 2.323 58.145 55.803 0.032 0.000 0.858 75 Q CB -0.110 28.652 28.738 0.041 0.000 0.905 75 Q HN 0.758 nan 8.270 nan 0.000 0.420 76 K N -0.271 120.134 120.400 0.008 0.000 2.031 76 K HA -0.105 4.191 4.320 -0.040 0.000 0.205 76 K C 1.742 178.326 176.600 -0.027 0.000 1.049 76 K CA 1.203 57.489 56.287 -0.002 0.000 0.939 76 K CB -0.042 32.464 32.500 0.010 0.000 0.717 76 K HN 0.211 nan 8.250 nan 0.000 0.438 77 L N 1.029 122.216 121.223 -0.060 0.000 2.249 77 L HA 0.154 4.470 4.340 -0.040 0.000 0.207 77 L C 0.787 177.593 176.870 -0.106 0.000 1.090 77 L CA -0.132 54.646 54.840 -0.103 0.000 0.802 77 L CB -0.214 41.722 42.059 -0.204 0.000 0.947 77 L HN 0.094 nan 8.230 nan 0.000 0.453 78 L N 0.861 122.029 121.223 -0.091 0.000 2.439 78 L HA 0.185 4.501 4.340 -0.040 0.000 0.269 78 L C -2.030 174.809 176.870 -0.052 0.000 1.179 78 L CA -1.951 52.843 54.840 -0.076 0.000 0.828 78 L CB -0.161 41.867 42.059 -0.051 0.000 1.106 78 L HN -0.232 nan 8.230 nan 0.000 0.467 79 P HA 0.121 nan 4.420 nan 0.000 0.268 79 P C -0.987 176.301 177.300 -0.020 0.000 1.205 79 P CA 0.050 63.123 63.100 -0.046 0.000 0.771 79 P CB 0.652 32.313 31.700 -0.065 0.000 0.858 80 K N 1.165 121.558 120.400 -0.011 0.000 2.280 80 K HA 0.723 5.019 4.320 -0.040 0.000 0.234 80 K C -0.060 176.545 176.600 0.009 0.000 1.028 80 K CA -0.917 55.372 56.287 0.004 0.000 0.882 80 K CB 1.219 33.722 32.500 0.005 0.000 1.194 80 K HN 0.413 nan 8.250 nan 0.000 0.458 81 A N 0.237 123.069 122.820 0.018 0.000 2.386 81 A HA 0.397 4.693 4.320 -0.040 0.000 0.246 81 A C 0.311 177.906 177.584 0.018 0.000 1.089 81 A CA 0.122 52.174 52.037 0.026 0.000 0.790 81 A CB -0.165 18.854 19.000 0.031 0.000 1.042 81 A HN 0.724 nan 8.150 nan 0.000 0.497 82 G N -0.690 108.124 108.800 0.023 0.000 2.298 82 G HA2 0.509 4.445 3.960 -0.040 0.000 0.263 82 G HA3 0.509 4.445 3.960 -0.040 0.000 0.263 82 G C 1.139 176.049 174.900 0.017 0.000 1.229 82 G CA 0.576 45.687 45.100 0.018 0.000 0.976 82 G HN 2.288 nan 8.290 nan 0.000 0.459 83 G N 1.266 110.073 108.800 0.012 0.000 2.159 83 G HA2 0.020 3.956 3.960 -0.040 0.000 0.256 83 G HA3 0.020 3.956 3.960 -0.040 0.000 0.256 83 G C 0.801 175.707 174.900 0.009 0.000 0.977 83 G CA 0.468 45.574 45.100 0.011 0.000 0.652 83 G HN 1.474 nan 8.290 nan 0.000 0.531 84 G N -1.061 107.745 108.800 0.009 0.000 2.502 84 G HA2 0.604 4.540 3.960 -0.040 0.000 0.305 84 G HA3 0.604 4.540 3.960 -0.040 0.000 0.305 84 G C 0.367 175.276 174.900 0.015 0.000 1.190 84 G CA 0.592 45.698 45.100 0.009 0.000 0.933 84 G HN 0.378 nan 8.290 nan 0.000 0.503 85 E N -1.215 118.999 120.200 0.023 0.000 2.474 85 E HA 0.065 4.391 4.350 -0.040 0.000 0.215 85 E C -0.106 176.520 176.600 0.042 0.000 0.867 85 E CA -0.102 56.317 56.400 0.032 0.000 1.135 85 E CB 0.358 30.084 29.700 0.044 0.000 1.147 85 E HN 0.442 nan 8.360 nan 0.000 0.534 86 E N 2.550 122.779 120.200 0.047 0.000 2.242 86 E HA 0.274 4.599 4.350 -0.040 0.000 0.275 86 E C -2.413 174.210 176.600 0.037 0.000 1.002 86 E CA -2.624 53.808 56.400 0.053 0.000 0.841 86 E CB 0.996 30.733 29.700 0.062 0.000 1.109 86 E HN 0.134 nan 8.360 nan 0.000 0.394 87 P HA 0.093 nan 4.420 nan 0.000 0.271 87 P C -0.146 177.184 177.300 0.050 0.000 1.216 87 P CA 0.004 63.123 63.100 0.032 0.000 0.776 87 P CB 0.590 32.307 31.700 0.029 0.000 0.881 88 L N 5.404 126.658 121.223 0.051 0.000 2.331 88 L HA 0.187 4.502 4.340 -0.040 0.000 0.278 88 L C -0.972 175.967 176.870 0.114 0.000 1.106 88 L CA -1.866 53.027 54.840 0.088 0.000 0.824 88 L CB 1.000 43.099 42.059 0.068 0.000 1.142 88 L HN 0.254 nan 8.230 nan 0.000 0.443 89 P HA -0.144 nan 4.420 nan 0.000 0.218 89 P C 0.964 178.382 177.300 0.198 0.000 1.149 89 P CA 0.995 64.225 63.100 0.217 0.000 0.817 89 P CB 0.389 32.308 31.700 0.365 0.000 0.785 90 E N 0.006 120.285 120.200 0.133 0.000 2.070 90 E HA -0.160 4.166 4.350 -0.040 0.000 0.197 90 E C 2.349 179.005 176.600 0.093 0.000 1.004 90 E CA 1.912 58.273 56.400 -0.064 0.000 0.805 90 E CB -1.361 28.209 29.700 -0.217 0.000 0.744 90 E HN 0.287 nan 8.360 nan 0.000 0.451 91 G N 0.430 109.276 108.800 0.076 0.000 2.408 91 G HA2 -0.226 3.710 3.960 -0.040 0.000 0.217 91 G HA3 -0.226 3.710 3.960 -0.040 0.000 0.217 91 G C 1.521 176.501 174.900 0.133 0.000 1.150 91 G CA 0.688 45.837 45.100 0.081 0.000 0.776 91 G HN 0.224 nan 8.290 nan 0.000 0.542 92 L N -0.308 120.974 121.223 0.099 0.000 2.083 92 L HA 0.097 4.412 4.340 -0.040 0.000 0.209 92 L C 2.416 179.358 176.870 0.121 0.000 1.083 92 L CA 1.611 56.472 54.840 0.037 0.000 0.752 92 L CB -0.566 41.459 42.059 -0.057 0.000 0.899 92 L HN 0.212 nan 8.230 nan 0.000 0.433 93 F N -0.882 119.120 119.950 0.087 0.000 2.102 93 F HA -0.279 4.221 4.527 -0.044 0.000 0.298 93 F C 2.284 178.187 175.800 0.172 0.000 1.105 93 F CA 2.070 60.154 58.000 0.139 0.000 1.239 93 F CB -0.653 38.491 39.000 0.240 0.000 0.991 93 F HN 0.324 nan 8.300 nan 0.000 0.474 94 W N 0.920 122.242 121.300 0.038 0.000 2.338 94 W HA -0.272 4.365 4.660 -0.039 0.000 0.304 94 W C 2.167 178.637 176.519 -0.082 0.000 1.212 94 W CA 1.915 59.235 57.345 -0.041 0.000 1.264 94 W CB -0.849 28.624 29.460 0.022 0.000 1.142 94 W HN 0.239 nan 8.180 nan 0.000 0.512 95 L N 1.150 122.509 121.223 0.226 0.000 2.017 95 L HA -0.186 4.130 4.340 -0.040 0.000 0.208 95 L C 2.482 179.378 176.870 0.044 0.000 1.073 95 L CA 1.990 56.922 54.840 0.153 0.000 0.745 95 L CB -1.192 40.934 42.059 0.112 0.000 0.894 95 L HN -0.062 nan 8.230 nan 0.000 0.432 96 L N -1.648 119.559 121.223 -0.026 0.000 2.046 96 L HA -0.187 4.128 4.340 -0.040 0.000 0.208 96 L C 2.474 179.285 176.870 -0.099 0.000 1.077 96 L CA 1.056 55.871 54.840 -0.042 0.000 0.747 96 L CB -0.762 41.273 42.059 -0.041 0.000 0.896 96 L HN 0.133 nan 8.230 nan 0.000 0.432 97 V N -0.202 119.560 119.914 -0.253 0.000 2.379 97 V HA -0.214 3.881 4.120 -0.040 0.000 0.245 97 V C 2.609 178.714 176.094 0.018 0.000 1.044 97 V CA 2.333 64.535 62.300 -0.164 0.000 1.036 97 V CB -0.409 31.105 31.823 -0.516 0.000 0.664 97 V HN 0.686 nan 8.190 nan 0.000 0.453 98 T N -3.796 110.646 114.554 -0.187 0.000 3.037 98 T HA 0.288 4.614 4.350 -0.040 0.000 0.252 98 T C 1.590 176.278 174.700 -0.021 0.000 1.073 98 T CA 1.070 63.099 62.100 -0.118 0.000 1.091 98 T CB 0.788 69.483 68.868 -0.288 0.000 0.935 98 T HN 0.933 nan 8.240 nan 0.000 0.488 99 G N 1.167 109.968 108.800 0.001 0.000 2.179 99 G HA2 -0.219 3.717 3.960 -0.040 0.000 0.260 99 G HA3 -0.219 3.717 3.960 -0.040 0.000 0.260 99 G C -0.229 174.757 174.900 0.144 0.000 0.977 99 G CA 0.257 45.384 45.100 0.046 0.000 0.641 99 G HN 0.748 nan 8.290 nan 0.000 0.533 100 Q N -0.312 119.596 119.800 0.180 0.000 2.387 100 Q HA 0.684 5.000 4.340 -0.040 0.000 0.273 100 Q C 0.300 176.451 176.000 0.252 0.000 1.089 100 Q CA -1.140 54.799 55.803 0.226 0.000 0.824 100 Q CB 2.009 30.880 28.738 0.221 0.000 1.367 100 Q HN 0.239 nan 8.270 nan 0.000 0.443 101 I N 4.050 124.693 120.570 0.121 0.000 2.517 101 I HA 0.109 4.255 4.170 -0.040 0.000 0.285 101 I C -1.853 174.238 176.117 -0.043 0.000 1.106 101 I CA -1.347 59.945 61.300 -0.013 0.000 1.402 101 I CB 0.020 37.942 38.000 -0.130 0.000 1.399 101 I HN 0.383 nan 8.210 nan 0.000 0.535 102 P HA 0.193 nan 4.420 nan 0.000 0.278 102 P C -0.293 176.808 177.300 -0.332 0.000 1.258 102 P CA -0.310 62.508 63.100 -0.471 0.000 0.811 102 P CB 0.752 32.004 31.700 -0.746 0.000 1.063 103 T N -2.385 111.939 114.554 -0.383 0.000 2.874 103 T HA 0.286 4.612 4.350 -0.040 0.000 0.281 103 T C -1.831 172.722 174.700 -0.245 0.000 0.994 103 T CA -1.701 60.249 62.100 -0.250 0.000 1.015 103 T CB 0.090 68.833 68.868 -0.209 0.000 1.028 103 T HN 0.168 nan 8.240 nan 0.000 0.523 104 P HA 0.025 nan 4.420 nan 0.000 0.221 104 P C 1.139 178.365 177.300 -0.123 0.000 1.150 104 P CA 0.815 63.841 63.100 -0.124 0.000 0.800 104 P CB 0.084 31.737 31.700 -0.079 0.000 0.787 105 E N -0.230 119.890 120.200 -0.133 0.000 2.106 105 E HA -0.161 4.164 4.350 -0.040 0.000 0.192 105 E C 2.191 178.710 176.600 -0.136 0.000 0.984 105 E CA 1.156 57.493 56.400 -0.105 0.000 0.806 105 E CB -0.671 28.971 29.700 -0.097 0.000 0.750 105 E HN 0.356 nan 8.360 nan 0.000 0.458 106 Q N -0.248 119.375 119.800 -0.296 0.000 2.119 106 Q HA -0.096 4.220 4.340 -0.040 0.000 0.201 106 Q C 2.189 178.021 176.000 -0.279 0.000 0.972 106 Q CA 1.153 56.663 55.803 -0.489 0.000 0.847 106 Q CB 0.021 28.052 28.738 -1.177 0.000 0.903 106 Q HN 0.149 nan 8.270 nan 0.000 0.433 107 V N 1.023 120.786 119.914 -0.251 0.000 2.295 107 V HA -0.272 3.824 4.120 -0.040 0.000 0.246 107 V C 2.319 178.365 176.094 -0.079 0.000 1.049 107 V CA 2.093 64.309 62.300 -0.139 0.000 1.024 107 V CB -0.659 31.089 31.823 -0.124 0.000 0.648 107 V HN 0.480 nan 8.190 nan 0.000 0.447 108 S N -1.278 114.391 115.700 -0.051 0.000 2.419 108 S HA -0.274 4.172 4.470 -0.040 0.000 0.233 108 S C 1.609 176.206 174.600 -0.006 0.000 1.016 108 S CA 1.403 59.585 58.200 -0.029 0.000 0.974 108 S CB -0.812 62.380 63.200 -0.013 0.000 0.786 108 S HN 0.769 nan 8.310 nan 0.000 0.492 109 W N 2.625 123.847 121.300 -0.130 0.000 2.381 109 W HA -0.058 4.577 4.660 -0.041 0.000 0.301 109 W C 1.883 178.319 176.519 -0.139 0.000 1.205 109 W CA 1.171 58.461 57.345 -0.090 0.000 1.285 109 W CB -0.444 28.989 29.460 -0.044 0.000 1.133 109 W HN 0.090 nan 8.180 nan 0.000 0.521 110 V N 0.704 120.561 119.914 -0.096 0.000 2.287 110 V HA -0.359 3.737 4.120 -0.040 0.000 0.248 110 V C 2.390 177.971 176.094 -0.854 0.000 1.053 110 V CA 2.334 64.264 62.300 -0.617 0.000 1.027 110 V CB -1.459 30.049 31.823 -0.524 0.000 0.646 110 V HN 0.197 nan 8.190 nan 0.000 0.447 111 S N -0.556 114.859 115.700 -0.474 0.000 2.370 111 S HA -0.274 4.171 4.470 -0.040 0.000 0.226 111 S C 2.025 176.495 174.600 -0.218 0.000 1.033 111 S CA 1.882 59.921 58.200 -0.268 0.000 1.011 111 S CB -0.306 62.837 63.200 -0.094 0.000 0.852 111 S HN 0.565 nan 8.310 nan 0.000 0.457 112 K N 0.714 120.949 120.400 -0.275 0.000 2.057 112 K HA -0.066 4.230 4.320 -0.040 0.000 0.206 112 K C 2.296 178.719 176.600 -0.294 0.000 1.050 112 K CA 1.129 57.277 56.287 -0.232 0.000 0.935 112 K CB -0.126 32.245 32.500 -0.214 0.000 0.715 112 K HN 0.109 nan 8.250 nan 0.000 0.439 113 E N -0.075 119.783 120.200 -0.571 0.000 2.058 113 E HA -0.199 4.126 4.350 -0.040 0.000 0.194 113 E C 1.510 178.004 176.600 -0.177 0.000 0.997 113 E CA 1.495 57.573 56.400 -0.538 0.000 0.801 113 E CB -0.125 28.971 29.700 -1.007 0.000 0.746 113 E HN 0.317 nan 8.360 nan 0.000 0.450 114 W N 0.281 121.397 121.300 -0.307 0.000 2.402 114 W HA 0.083 4.722 4.660 -0.034 0.000 0.286 114 W C 2.317 178.789 176.519 -0.078 0.000 1.221 114 W CA 0.945 58.164 57.345 -0.209 0.000 1.257 114 W CB -1.280 28.015 29.460 -0.276 0.000 1.120 114 W HN 0.217 nan 8.180 nan 0.000 0.551 115 A N 0.816 123.713 122.820 0.128 0.000 1.898 115 A HA -0.201 4.095 4.320 -0.040 0.000 0.216 115 A C 2.072 179.680 177.584 0.040 0.000 1.181 115 A CA 1.852 53.941 52.037 0.087 0.000 0.620 115 A CB -0.608 18.418 19.000 0.043 0.000 0.819 115 A HN 0.304 nan 8.150 nan 0.000 0.442 116 K N -0.348 120.053 120.400 0.000 0.000 2.097 116 K HA -0.119 4.177 4.320 -0.040 0.000 0.206 116 K C 1.859 178.464 176.600 0.009 0.000 1.049 116 K CA 1.428 57.710 56.287 -0.008 0.000 0.933 116 K CB -0.191 32.288 32.500 -0.035 0.000 0.717 116 K HN 0.418 nan 8.250 nan 0.000 0.442 117 R N 0.797 121.307 120.500 0.017 0.000 2.297 117 R HA 0.159 4.475 4.340 -0.040 0.000 0.197 117 R C 0.419 176.731 176.300 0.019 0.000 0.943 117 R CA -0.002 56.109 56.100 0.018 0.000 1.038 117 R CB 0.208 30.514 30.300 0.011 0.000 0.957 117 R HN 0.029 nan 8.270 nan 0.000 0.484 118 A N 1.965 124.803 122.820 0.030 0.000 2.444 118 A HA 0.517 4.812 4.320 -0.040 0.000 0.287 118 A C -0.109 177.484 177.584 0.016 0.000 1.195 118 A CA 0.114 52.165 52.037 0.024 0.000 0.858 118 A CB -0.038 18.988 19.000 0.044 0.000 1.117 118 A HN 0.308 nan 8.150 nan 0.000 0.521 119 A N 3.065 125.892 122.820 0.011 0.000 2.577 119 A HA 0.628 4.924 4.320 -0.040 0.000 0.297 119 A C -1.073 176.510 177.584 -0.001 0.000 1.060 119 A CA -0.456 51.585 52.037 0.007 0.000 0.697 119 A CB 0.883 19.890 19.000 0.011 0.000 1.281 119 A HN 0.730 nan 8.150 nan 0.000 0.402 120 L N 3.161 124.377 121.223 -0.012 0.000 2.322 120 L HA 0.543 4.859 4.340 -0.040 0.000 0.281 120 L C -1.942 174.899 176.870 -0.048 0.000 1.014 120 L CA -1.870 52.948 54.840 -0.036 0.000 0.815 120 L CB 2.046 44.081 42.059 -0.040 0.000 1.247 120 L HN 0.593 nan 8.230 nan 0.000 0.421 121 P HA 0.131 nan 4.420 nan 0.000 0.275 121 P C 0.495 177.737 177.300 -0.097 0.000 1.228 121 P CA -0.467 62.598 63.100 -0.057 0.000 0.786 121 P CB 1.132 32.814 31.700 -0.029 0.000 0.927 122 S N 1.663 117.359 115.700 -0.007 0.000 2.399 122 S HA -0.267 4.179 4.470 -0.040 0.000 0.231 122 S C 1.762 176.351 174.600 -0.019 0.000 1.022 122 S CA 1.532 59.725 58.200 -0.013 0.000 0.983 122 S CB -1.587 61.623 63.200 0.016 0.000 0.803 122 S HN 0.758 nan 8.310 nan 0.000 0.480 123 H N 0.569 119.613 119.070 -0.044 0.000 2.387 123 H HA 0.095 4.626 4.556 -0.043 0.000 0.299 123 H C 1.775 177.062 175.328 -0.069 0.000 1.099 123 H CA 1.256 57.271 56.048 -0.055 0.000 1.315 123 H CB -0.596 29.136 29.762 -0.051 0.000 1.380 123 H HN 0.246 nan 8.280 nan 0.000 0.513 124 V N 0.761 120.324 119.914 -0.584 0.000 2.453 124 V HA -0.193 3.903 4.120 -0.040 0.000 0.247 124 V C 2.562 178.531 176.094 -0.208 0.000 1.048 124 V CA 1.263 63.326 62.300 -0.395 0.000 1.049 124 V CB -0.218 31.359 31.823 -0.410 0.000 0.672 124 V HN 0.398 nan 8.190 nan 0.000 0.457 125 V N -0.089 119.729 119.914 -0.159 0.000 2.332 125 V HA -0.294 3.801 4.120 -0.040 0.000 0.248 125 V C 2.571 178.599 176.094 -0.110 0.000 1.055 125 V CA 2.683 64.923 62.300 -0.100 0.000 1.038 125 V CB -0.995 30.788 31.823 -0.066 0.000 0.651 125 V HN 0.603 nan 8.190 nan 0.000 0.450 126 T N -0.467 114.023 114.554 -0.107 0.000 2.708 126 T HA -0.259 4.067 4.350 -0.040 0.000 0.266 126 T C 1.849 176.440 174.700 -0.182 0.000 1.037 126 T CA 2.082 64.118 62.100 -0.106 0.000 1.146 126 T CB -0.280 68.551 68.868 -0.062 0.000 0.865 126 T HN 0.372 nan 8.240 nan 0.000 0.435 127 M N 0.398 119.847 119.600 -0.250 0.000 2.117 127 M HA -0.049 4.407 4.480 -0.040 0.000 0.262 127 M C 2.046 177.882 176.300 -0.774 0.000 1.065 127 M CA 1.594 56.605 55.300 -0.481 0.000 1.114 127 M CB -0.275 32.075 32.600 -0.415 0.000 1.361 127 M HN 0.239 nan 8.290 nan 0.000 0.408 128 L N -0.050 120.896 121.223 -0.462 0.000 2.017 128 L HA -0.255 4.061 4.340 -0.040 0.000 0.208 128 L C 1.875 178.675 176.870 -0.117 0.000 1.073 128 L CA 1.306 56.000 54.840 -0.244 0.000 0.745 128 L CB -0.930 41.109 42.059 -0.035 0.000 0.894 128 L HN 0.271 nan 8.230 nan 0.000 0.432 129 D N -0.044 120.286 120.400 -0.116 0.000 2.265 129 D HA -0.161 4.454 4.640 -0.040 0.000 0.208 129 D C 1.521 177.783 176.300 -0.064 0.000 0.977 129 D CA 1.157 55.117 54.000 -0.066 0.000 0.871 129 D CB -0.322 40.444 40.800 -0.058 0.000 0.925 129 D HN 0.454 nan 8.370 nan 0.000 0.485 130 N N -1.102 117.523 118.700 -0.126 0.000 2.299 130 N HA 0.033 4.748 4.740 -0.040 0.000 0.187 130 N C -0.205 175.324 175.510 0.031 0.000 1.099 130 N CA -0.361 52.647 53.050 -0.069 0.000 0.867 130 N CB 0.306 38.738 38.487 -0.091 0.000 0.974 130 N HN -0.052 nan 8.380 nan 0.000 0.477 131 F N 2.562 122.507 119.950 -0.008 0.000 2.518 131 F HA 0.179 4.681 4.527 -0.042 0.000 0.359 131 F C -1.464 174.325 175.800 -0.018 0.000 1.118 131 F CA -2.910 55.086 58.000 -0.007 0.000 1.287 131 F CB -0.062 38.936 39.000 -0.004 0.000 1.132 131 F HN -0.019 nan 8.300 nan 0.000 0.587 132 P HA 0.127 nan 4.420 nan 0.000 0.276 132 P C 0.512 177.828 177.300 0.028 0.000 1.244 132 P CA -0.247 62.900 63.100 0.078 0.000 0.801 132 P CB 0.498 32.231 31.700 0.055 0.000 1.006 133 T N -2.564 111.988 114.554 -0.004 0.000 3.072 133 T HA -0.098 4.227 4.350 -0.040 0.000 0.266 133 T C 1.032 175.710 174.700 -0.038 0.000 1.127 133 T CA 0.674 62.747 62.100 -0.044 0.000 1.107 133 T CB -0.917 67.916 68.868 -0.058 0.000 0.910 133 T HN 0.474 nan 8.240 nan 0.000 0.513 134 N N 0.779 119.469 118.700 -0.017 0.000 2.336 134 N HA 0.088 4.804 4.740 -0.040 0.000 0.189 134 N C 0.184 175.686 175.510 -0.013 0.000 1.113 134 N CA -0.321 52.725 53.050 -0.006 0.000 0.858 134 N CB -0.330 38.161 38.487 0.007 0.000 0.970 134 N HN 0.391 nan 8.380 nan 0.000 0.471 135 L N 2.054 123.247 121.223 -0.049 0.000 2.278 135 L HA 0.256 4.572 4.340 -0.040 0.000 0.287 135 L C 0.014 176.846 176.870 -0.064 0.000 1.072 135 L CA -0.766 54.020 54.840 -0.090 0.000 0.819 135 L CB -0.048 41.874 42.059 -0.227 0.000 1.176 135 L HN 0.208 nan 8.230 nan 0.000 0.435 136 H N 6.956 125.978 119.070 -0.081 0.000 3.092 136 H HA 0.019 4.552 4.556 -0.038 0.000 0.332 136 H C -1.680 173.627 175.328 -0.036 0.000 1.029 136 H CA -0.048 55.980 56.048 -0.033 0.000 1.376 136 H CB 0.878 30.627 29.762 -0.023 0.000 1.329 136 H HN 0.562 nan 8.280 nan 0.000 0.598 137 P HA -0.229 nan 4.420 nan 0.000 0.218 137 P C 1.381 178.753 177.300 0.120 0.000 1.148 137 P CA 1.353 64.457 63.100 0.006 0.000 0.822 137 P CB 0.191 31.936 31.700 0.076 0.000 0.784 138 M N -1.374 118.434 119.600 0.347 0.000 2.254 138 M HA -0.033 4.423 4.480 -0.040 0.000 0.265 138 M C 1.992 178.334 176.300 0.072 0.000 1.066 138 M CA 1.457 56.862 55.300 0.175 0.000 1.123 138 M CB -1.470 31.209 32.600 0.132 0.000 1.388 138 M HN -0.091 nan 8.290 nan 0.000 0.425 139 S N 0.320 116.060 115.700 0.066 0.000 2.371 139 S HA -0.108 4.338 4.470 -0.040 0.000 0.224 139 S C 1.854 176.391 174.600 -0.106 0.000 1.029 139 S CA 0.918 59.092 58.200 -0.043 0.000 0.978 139 S CB -0.117 63.033 63.200 -0.084 0.000 0.833 139 S HN 0.513 nan 8.310 nan 0.000 0.466 140 Q N 0.389 120.095 119.800 -0.155 0.000 2.084 140 Q HA -0.122 4.193 4.340 -0.040 0.000 0.202 140 Q C 2.277 178.340 176.000 0.105 0.000 0.978 140 Q CA 1.179 56.867 55.803 -0.192 0.000 0.844 140 Q CB -0.400 28.279 28.738 -0.098 0.000 0.898 140 Q HN 0.384 nan 8.270 nan 0.000 0.426 141 L N 0.408 121.689 121.223 0.098 0.000 1.994 141 L HA -0.201 4.115 4.340 -0.040 0.000 0.208 141 L C 2.465 179.411 176.870 0.126 0.000 1.071 141 L CA 2.069 56.986 54.840 0.129 0.000 0.745 141 L CB -0.752 41.369 42.059 0.103 0.000 0.892 141 L HN 0.085 nan 8.230 nan 0.000 0.431 142 S N -0.887 114.857 115.700 0.072 0.000 2.356 142 S HA -0.181 4.265 4.470 -0.040 0.000 0.223 142 S C 2.149 176.811 174.600 0.103 0.000 1.032 142 S CA 1.278 59.512 58.200 0.058 0.000 1.005 142 S CB -0.533 62.667 63.200 -0.000 0.000 0.867 142 S HN 0.653 nan 8.310 nan 0.000 0.449 143 A N 1.409 124.300 122.820 0.119 0.000 1.902 143 A HA 0.157 4.453 4.320 -0.040 0.000 0.217 143 A C 2.481 180.189 177.584 0.206 0.000 1.181 143 A CA 1.960 54.107 52.037 0.182 0.000 0.623 143 A CB -1.428 17.740 19.000 0.279 0.000 0.818 143 A HN 0.787 nan 8.150 nan 0.000 0.443 144 A N -0.231 122.728 122.820 0.232 0.000 1.902 144 A HA -0.089 4.207 4.320 -0.040 0.000 0.217 144 A C 2.104 179.769 177.584 0.135 0.000 1.181 144 A CA 1.590 53.723 52.037 0.161 0.000 0.623 144 A CB -0.595 18.503 19.000 0.163 0.000 0.818 144 A HN 0.495 nan 8.150 nan 0.000 0.443 145 I N -0.680 119.998 120.570 0.180 0.000 2.252 145 I HA -0.203 3.943 4.170 -0.040 0.000 0.245 145 I C 2.604 178.855 176.117 0.223 0.000 1.102 145 I CA 1.643 63.088 61.300 0.241 0.000 1.385 145 I CB -0.478 37.713 38.000 0.317 0.000 1.064 145 I HN 0.235 nan 8.210 nan 0.000 0.414 146 T N 0.685 115.341 114.554 0.170 0.000 2.684 146 T HA -0.208 4.118 4.350 -0.040 0.000 0.267 146 T C 2.034 176.797 174.700 0.105 0.000 1.036 146 T CA 1.613 63.796 62.100 0.137 0.000 1.148 146 T CB -0.373 68.561 68.868 0.109 0.000 0.863 146 T HN 0.483 nan 8.240 nan 0.000 0.436 147 A N 0.915 123.798 122.820 0.105 0.000 2.076 147 A HA 0.037 4.333 4.320 -0.040 0.000 0.220 147 A C 2.194 179.841 177.584 0.105 0.000 1.160 147 A CA 1.035 53.143 52.037 0.118 0.000 0.653 147 A CB -0.805 18.262 19.000 0.111 0.000 0.801 147 A HN 0.514 nan 8.150 nan 0.000 0.455 148 L N -0.086 121.130 121.223 -0.013 0.000 2.376 148 L HA -0.162 4.154 4.340 -0.040 0.000 0.219 148 L C 2.200 178.793 176.870 -0.462 0.000 1.133 148 L CA 1.170 55.890 54.840 -0.200 0.000 0.816 148 L CB -0.644 41.306 42.059 -0.181 0.000 0.933 148 L HN 0.773 nan 8.230 nan 0.000 0.449 149 N N -0.443 118.090 118.700 -0.279 0.000 2.513 149 N HA -0.219 4.496 4.740 -0.040 0.000 0.187 149 N C 1.826 177.240 175.510 -0.161 0.000 1.056 149 N CA 1.033 53.933 53.050 -0.251 0.000 0.907 149 N CB 0.012 38.504 38.487 0.008 0.000 0.954 149 N HN 0.292 nan 8.380 nan 0.000 0.445 150 S N -0.423 115.214 115.700 -0.104 0.000 2.442 150 S HA -0.079 4.367 4.470 -0.040 0.000 0.236 150 S C 1.279 175.832 174.600 -0.079 0.000 1.007 150 S CA 0.655 58.810 58.200 -0.075 0.000 0.965 150 S CB -0.055 63.092 63.200 -0.089 0.000 0.773 150 S HN 0.353 nan 8.310 nan 0.000 0.504 151 E N 1.614 121.725 120.200 -0.148 0.000 2.479 151 E HA 0.213 4.539 4.350 -0.040 0.000 0.193 151 E C 0.496 177.056 176.600 -0.066 0.000 1.049 151 E CA 0.022 56.356 56.400 -0.111 0.000 0.870 151 E CB -0.103 29.511 29.700 -0.144 0.000 0.944 151 E HN 0.493 nan 8.360 nan 0.000 0.492 152 S N 1.246 116.900 115.700 -0.077 0.000 2.544 152 S HA 0.020 4.466 4.470 -0.040 0.000 0.290 152 S C 0.946 175.643 174.600 0.162 0.000 1.276 152 S CA -0.081 58.208 58.200 0.148 0.000 1.075 152 S CB 0.102 63.439 63.200 0.228 0.000 0.849 152 S HN 0.178 nan 8.310 nan 0.000 0.494 153 N N 3.411 122.258 118.700 0.244 0.000 2.300 153 N HA -0.025 4.691 4.740 -0.040 0.000 0.179 153 N C 1.281 176.905 175.510 0.190 0.000 1.016 153 N CA 0.801 53.989 53.050 0.230 0.000 0.876 153 N CB -0.152 38.533 38.487 0.329 0.000 0.979 153 N HN 0.739 nan 8.380 nan 0.000 0.432 154 F N 2.370 122.411 119.950 0.153 0.000 2.113 154 F HA -0.004 4.501 4.527 -0.037 0.000 0.297 154 F C 2.353 178.140 175.800 -0.021 0.000 1.103 154 F CA 1.031 59.069 58.000 0.064 0.000 1.248 154 F CB -0.294 38.770 39.000 0.106 0.000 0.999 154 F HN -0.057 nan 8.300 nan 0.000 0.475 155 A N 0.777 123.633 122.820 0.060 0.000 1.908 155 A HA -0.242 4.054 4.320 -0.040 0.000 0.218 155 A C 2.399 179.909 177.584 -0.123 0.000 1.181 155 A CA 1.909 53.931 52.037 -0.025 0.000 0.627 155 A CB -0.945 18.097 19.000 0.070 0.000 0.818 155 A HN 0.496 nan 8.150 nan 0.000 0.445 156 R N -0.489 119.946 120.500 -0.108 0.000 2.073 156 R HA -0.086 4.229 4.340 -0.040 0.000 0.234 156 R C 2.302 178.456 176.300 -0.243 0.000 1.134 156 R CA 1.480 57.505 56.100 -0.125 0.000 0.952 156 R CB -0.413 29.850 30.300 -0.061 0.000 0.850 156 R HN 0.433 nan 8.270 nan 0.000 0.433 157 A N -0.098 122.457 122.820 -0.441 0.000 1.930 157 A HA -0.206 4.090 4.320 -0.040 0.000 0.217 157 A C 1.994 179.249 177.584 -0.548 0.000 1.175 157 A CA 1.227 52.868 52.037 -0.660 0.000 0.627 157 A CB -0.835 17.265 19.000 -1.500 0.000 0.815 157 A HN 0.607 nan 8.150 nan 0.000 0.443 158 Y N 0.655 120.550 120.300 -0.676 0.000 2.097 158 Y HA -0.157 4.375 4.550 -0.031 0.000 0.282 158 Y C 2.668 178.402 175.900 -0.277 0.000 1.152 158 Y CA 1.597 59.388 58.100 -0.516 0.000 1.136 158 Y CB -0.499 37.569 38.460 -0.654 0.000 0.975 158 Y HN 0.305 nan 8.280 nan 0.000 0.498 159 A N -0.214 122.545 122.820 -0.102 0.000 2.024 159 A HA -0.215 4.081 4.320 -0.040 0.000 0.220 159 A C 1.907 179.396 177.584 -0.159 0.000 1.164 159 A CA 1.916 53.909 52.037 -0.074 0.000 0.643 159 A CB -0.656 18.331 19.000 -0.022 0.000 0.806 159 A HN 0.602 nan 8.150 nan 0.000 0.451 160 E N -1.654 118.423 120.200 -0.206 0.000 2.502 160 E HA 0.286 4.612 4.350 -0.040 0.000 0.194 160 E C 1.058 177.534 176.600 -0.206 0.000 1.062 160 E CA 0.613 56.906 56.400 -0.178 0.000 0.867 160 E CB -0.084 29.521 29.700 -0.159 0.000 0.888 160 E HN 0.726 nan 8.360 nan 0.000 0.510 161 G N 0.991 109.610 108.800 -0.303 0.000 2.132 161 G HA2 -0.295 3.641 3.960 -0.040 0.000 0.228 161 G HA3 -0.295 3.641 3.960 -0.040 0.000 0.228 161 G C 0.194 174.952 174.900 -0.237 0.000 1.000 161 G CA -0.023 44.905 45.100 -0.287 0.000 0.693 161 G HN 0.246 nan 8.290 nan 0.000 0.515 162 I N 1.276 121.693 120.570 -0.256 0.000 2.880 162 I HA 0.068 4.213 4.170 -0.040 0.000 0.296 162 I C 0.989 177.047 176.117 -0.097 0.000 1.220 162 I CA -0.469 60.740 61.300 -0.152 0.000 1.435 162 I CB 0.389 38.269 38.000 -0.201 0.000 1.339 162 I HN 0.336 nan 8.210 nan 0.000 0.583 163 N N 5.816 124.467 118.700 -0.083 0.000 2.454 163 N HA -0.034 4.681 4.740 -0.040 0.000 0.254 163 N C 1.107 176.452 175.510 -0.274 0.000 1.228 163 N CA 0.065 53.043 53.050 -0.120 0.000 0.900 163 N CB 0.726 39.166 38.487 -0.077 0.000 1.089 163 N HN 0.594 nan 8.380 nan 0.000 0.449 164 R N 0.942 121.185 120.500 -0.430 0.000 2.139 164 R HA -0.169 4.147 4.340 -0.040 0.000 0.243 164 R C 1.759 177.638 176.300 -0.701 0.000 1.145 164 R CA 2.106 57.576 56.100 -1.050 0.000 0.976 164 R CB -1.260 28.684 30.300 -0.592 0.000 0.866 164 R HN 0.683 nan 8.270 nan 0.000 0.449 165 T N -1.042 113.358 114.554 -0.257 0.000 2.897 165 T HA -0.084 4.242 4.350 -0.040 0.000 0.271 165 T C 1.510 176.228 174.700 0.030 0.000 1.084 165 T CA 1.243 63.307 62.100 -0.059 0.000 1.123 165 T CB -0.119 68.751 68.868 0.003 0.000 0.865 165 T HN 0.390 nan 8.240 nan 0.000 0.496 166 K N -0.718 119.674 120.400 -0.015 0.000 2.374 166 K HA 0.168 4.464 4.320 -0.040 0.000 0.196 166 K C 1.202 177.946 176.600 0.241 0.000 1.023 166 K CA -0.246 56.072 56.287 0.052 0.000 1.103 166 K CB 0.031 32.610 32.500 0.132 0.000 0.848 166 K HN 0.295 nan 8.250 nan 0.000 0.528 167 Y N 1.512 121.981 120.300 0.280 0.000 2.102 167 Y HA -0.335 4.194 4.550 -0.035 0.000 0.280 167 Y C 2.205 178.312 175.900 0.345 0.000 1.178 167 Y CA 0.994 59.379 58.100 0.475 0.000 1.146 167 Y CB -1.238 37.514 38.460 0.487 0.000 0.968 167 Y HN 0.386 nan 8.280 nan 0.000 0.504 168 W N 1.659 123.160 121.300 0.335 0.000 2.308 168 W HA -0.233 4.401 4.660 -0.044 0.000 0.301 168 W C 1.275 177.857 176.519 0.106 0.000 1.220 168 W CA 1.715 59.133 57.345 0.123 0.000 1.240 168 W CB -0.958 28.463 29.460 -0.065 0.000 1.142 168 W HN 0.269 nan 8.180 nan 0.000 0.521 169 E N 0.298 119.872 120.200 -1.044 0.000 2.110 169 E HA -0.170 4.156 4.350 -0.040 0.000 0.193 169 E C 1.974 178.256 176.600 -0.530 0.000 0.988 169 E CA 1.761 57.450 56.400 -1.185 0.000 0.804 169 E CB -0.759 28.116 29.700 -1.376 0.000 0.745 169 E HN 0.318 nan 8.360 nan 0.000 0.458 170 F N 0.340 120.285 119.950 -0.008 0.000 2.335 170 F HA -0.081 4.421 4.527 -0.042 0.000 0.296 170 F C 2.294 178.234 175.800 0.233 0.000 1.091 170 F CA 0.321 58.427 58.000 0.176 0.000 1.399 170 F CB -0.375 38.790 39.000 0.275 0.000 1.067 170 F HN -0.160 nan 8.300 nan 0.000 0.520 171 V N -0.289 119.850 119.914 0.374 0.000 2.343 171 V HA -0.341 3.755 4.120 -0.040 0.000 0.247 171 V C 2.177 178.362 176.094 0.152 0.000 1.051 171 V CA 2.045 64.436 62.300 0.152 0.000 1.036 171 V CB -0.893 30.947 31.823 0.028 0.000 0.654 171 V HN 0.453 nan 8.190 nan 0.000 0.451 172 Y N 1.285 121.632 120.300 0.078 0.000 2.207 172 Y HA -0.217 4.309 4.550 -0.040 0.000 0.287 172 Y C 2.536 178.478 175.900 0.071 0.000 1.156 172 Y CA 1.942 60.097 58.100 0.093 0.000 1.182 172 Y CB -0.125 38.412 38.460 0.128 0.000 0.979 172 Y HN 0.270 nan 8.280 nan 0.000 0.521 173 E N 0.376 120.643 120.200 0.113 0.000 2.047 173 E HA -0.194 4.132 4.350 -0.040 0.000 0.191 173 E C 1.858 178.442 176.600 -0.026 0.000 0.987 173 E CA 1.429 57.846 56.400 0.027 0.000 0.799 173 E CB -0.502 29.277 29.700 0.131 0.000 0.752 173 E HN 0.581 nan 8.360 nan 0.000 0.449 174 D N 0.764 121.197 120.400 0.055 0.000 2.149 174 D HA -0.119 4.497 4.640 -0.040 0.000 0.198 174 D C 1.838 178.001 176.300 -0.229 0.000 0.990 174 D CA 1.449 55.452 54.000 0.004 0.000 0.839 174 D CB -0.206 40.645 40.800 0.086 0.000 0.948 174 D HN 0.151 nan 8.370 nan 0.000 0.460 175 A N 0.913 123.606 122.820 -0.211 0.000 1.877 175 A HA -0.168 4.128 4.320 -0.040 0.000 0.216 175 A C 2.194 179.556 177.584 -0.370 0.000 1.186 175 A CA 1.420 53.291 52.037 -0.276 0.000 0.620 175 A CB -0.421 18.502 19.000 -0.129 0.000 0.822 175 A HN 0.106 nan 8.150 nan 0.000 0.443 176 M N -0.187 119.198 119.600 -0.360 0.000 2.159 176 M HA -0.121 4.335 4.480 -0.040 0.000 0.263 176 M C 1.336 177.447 176.300 -0.315 0.000 1.063 176 M CA 1.348 56.446 55.300 -0.337 0.000 1.110 176 M CB -1.377 31.049 32.600 -0.290 0.000 1.374 176 M HN 0.339 nan 8.290 nan 0.000 0.411 177 D N 0.539 120.812 120.400 -0.211 0.000 2.117 177 D HA -0.107 4.509 4.640 -0.040 0.000 0.198 177 D C 1.997 178.191 176.300 -0.176 0.000 0.982 177 D CA 0.845 54.776 54.000 -0.115 0.000 0.828 177 D CB -0.274 40.547 40.800 0.037 0.000 0.967 177 D HN 0.226 nan 8.370 nan 0.000 0.464 178 L N 0.650 121.677 121.223 -0.327 0.000 2.056 178 L HA -0.012 4.303 4.340 -0.040 0.000 0.207 178 L C 2.000 178.603 176.870 -0.446 0.000 1.078 178 L CA 1.256 55.853 54.840 -0.405 0.000 0.749 178 L CB -0.552 41.067 42.059 -0.734 0.000 0.901 178 L HN -0.036 nan 8.230 nan 0.000 0.433 179 I N -0.053 120.134 120.570 -0.637 0.000 2.226 179 I HA -0.295 3.851 4.170 -0.040 0.000 0.245 179 I C 2.614 178.357 176.117 -0.623 0.000 1.100 179 I CA 1.243 62.029 61.300 -0.858 0.000 1.374 179 I CB -0.634 36.404 38.000 -1.602 0.000 1.057 179 I HN 0.377 nan 8.210 nan 0.000 0.413 180 A N 0.745 123.224 122.820 -0.569 0.000 1.902 180 A HA -0.229 4.067 4.320 -0.040 0.000 0.217 180 A C 2.260 179.805 177.584 -0.065 0.000 1.181 180 A CA 1.742 53.658 52.037 -0.203 0.000 0.623 180 A CB -0.413 18.522 19.000 -0.108 0.000 0.818 180 A HN 0.358 nan 8.150 nan 0.000 0.443 181 K N -0.527 119.812 120.400 -0.103 0.000 2.365 181 K HA 0.222 4.518 4.320 -0.040 0.000 0.197 181 K C 1.662 178.210 176.600 -0.088 0.000 1.042 181 K CA 0.290 56.542 56.287 -0.057 0.000 0.987 181 K CB -0.194 32.302 32.500 -0.006 0.000 0.779 181 K HN 0.414 nan 8.250 nan 0.000 0.484 182 L N 1.300 122.440 121.223 -0.139 0.000 2.013 182 L HA -0.179 4.137 4.340 -0.040 0.000 0.212 182 L C -0.857 175.835 176.870 -0.296 0.000 1.073 182 L CA 1.612 56.349 54.840 -0.172 0.000 0.753 182 L CB -1.064 40.883 42.059 -0.186 0.000 0.890 182 L HN 0.122 nan 8.230 nan 0.000 0.432 183 P HA -0.094 nan 4.420 nan 0.000 0.218 183 P C 1.652 178.790 177.300 -0.271 0.000 1.149 183 P CA 1.250 63.851 63.100 -0.833 0.000 0.817 183 P CB -0.198 30.826 31.700 -1.126 0.000 0.785 184 C N -1.155 118.068 119.300 -0.129 0.000 2.446 184 C HA -0.040 4.396 4.460 -0.040 0.000 0.277 184 C C 2.852 177.862 174.990 0.033 0.000 1.275 184 C CA 0.447 59.459 59.018 -0.010 0.000 1.727 184 C CB -1.469 26.265 27.740 -0.009 0.000 2.010 184 C HN 0.099 nan 8.230 nan 0.000 0.486 185 V N 1.654 121.577 119.914 0.015 0.000 2.261 185 V HA -0.215 3.881 4.120 -0.040 0.000 0.246 185 V C 2.787 178.965 176.094 0.139 0.000 1.047 185 V CA 2.344 64.684 62.300 0.068 0.000 1.015 185 V CB -1.361 30.505 31.823 0.071 0.000 0.642 185 V HN 0.577 nan 8.190 nan 0.000 0.446 186 A N -0.088 122.811 122.820 0.131 0.000 1.908 186 A HA -0.156 4.139 4.320 -0.040 0.000 0.218 186 A C 2.375 180.241 177.584 0.471 0.000 1.181 186 A CA 2.309 54.520 52.037 0.290 0.000 0.627 186 A CB -0.785 18.348 19.000 0.221 0.000 0.818 186 A HN 0.599 nan 8.150 nan 0.000 0.445 187 A N -0.474 122.586 122.820 0.401 0.000 1.929 187 A HA -0.079 4.217 4.320 -0.040 0.000 0.216 187 A C 2.072 179.818 177.584 0.270 0.000 1.176 187 A CA 1.938 54.203 52.037 0.378 0.000 0.628 187 A CB -0.373 18.827 19.000 0.333 0.000 0.816 187 A HN 0.541 nan 8.150 nan 0.000 0.444 188 K N 0.001 120.518 120.400 0.194 0.000 2.097 188 K HA -0.042 4.254 4.320 -0.040 0.000 0.206 188 K C 1.662 178.346 176.600 0.139 0.000 1.049 188 K CA 1.443 57.809 56.287 0.132 0.000 0.933 188 K CB -0.352 32.201 32.500 0.088 0.000 0.717 188 K HN 0.491 nan 8.250 nan 0.000 0.442 189 I N -0.038 120.656 120.570 0.207 0.000 2.179 189 I HA -0.296 3.850 4.170 -0.040 0.000 0.242 189 I C 2.102 178.287 176.117 0.114 0.000 1.088 189 I CA 1.313 62.732 61.300 0.198 0.000 1.357 189 I CB -0.378 37.811 38.000 0.315 0.000 1.051 189 I HN 0.226 nan 8.210 nan 0.000 0.409 190 Y N 1.935 122.279 120.300 0.073 0.000 2.128 190 Y HA -0.271 4.253 4.550 -0.042 0.000 0.284 190 Y C 2.773 178.627 175.900 -0.076 0.000 1.154 190 Y CA 1.673 59.698 58.100 -0.124 0.000 1.149 190 Y CB -0.154 38.144 38.460 -0.270 0.000 0.976 190 Y HN -0.005 nan 8.280 nan 0.000 0.505 191 R N 0.115 120.649 120.500 0.058 0.000 2.075 191 R HA -0.155 4.160 4.340 -0.040 0.000 0.232 191 R C 1.961 178.196 176.300 -0.108 0.000 1.126 191 R CA 1.664 57.755 56.100 -0.016 0.000 0.963 191 R CB -1.005 29.325 30.300 0.049 0.000 0.858 191 R HN 0.569 nan 8.270 nan 0.000 0.435 192 N N 0.235 118.877 118.700 -0.097 0.000 2.188 192 N HA -0.130 4.585 4.740 -0.040 0.000 0.184 192 N C 1.499 176.874 175.510 -0.225 0.000 1.018 192 N CA 0.556 53.539 53.050 -0.112 0.000 0.858 192 N CB 0.044 38.499 38.487 -0.052 0.000 0.989 192 N HN -0.021 nan 8.380 nan 0.000 0.426 193 L N -0.583 120.381 121.223 -0.432 0.000 2.127 193 L HA -0.025 4.290 4.340 -0.040 0.000 0.203 193 L C 0.840 177.256 176.870 -0.757 0.000 1.080 193 L CA 1.585 55.977 54.840 -0.747 0.000 0.768 193 L CB -0.430 40.781 42.059 -1.414 0.000 0.924 193 L HN 0.230 nan 8.230 nan 0.000 0.444 194 Y N -2.001 118.103 120.300 -0.327 0.000 2.500 194 Y HA 0.331 4.855 4.550 -0.042 0.000 0.246 194 Y C 0.924 176.651 175.900 -0.288 0.000 1.146 194 Y CA -0.510 57.370 58.100 -0.366 0.000 1.230 194 Y CB 0.327 38.396 38.460 -0.652 0.000 1.214 194 Y HN -0.101 nan 8.280 nan 0.000 0.526 195 R N 0.634 121.056 120.500 -0.130 0.000 2.688 195 R HA 0.460 4.776 4.340 -0.040 0.000 0.396 195 R C -0.023 176.235 176.300 -0.069 0.000 1.081 195 R CA -0.335 55.715 56.100 -0.083 0.000 1.093 195 R CB 0.201 30.464 30.300 -0.063 0.000 1.338 195 R HN 0.099 nan 8.270 nan 0.000 0.613 196 A N 0.344 123.117 122.820 -0.077 0.000 2.591 196 A HA 0.322 4.618 4.320 -0.040 0.000 0.244 196 A C 1.394 178.952 177.584 -0.043 0.000 1.031 196 A CA 1.597 53.596 52.037 -0.063 0.000 0.767 196 A CB -0.271 18.692 19.000 -0.062 0.000 0.942 196 A HN 0.762 nan 8.150 nan 0.000 0.514 197 G N 1.358 110.137 108.800 -0.036 0.000 2.213 197 G HA2 -0.122 3.814 3.960 -0.040 0.000 0.226 197 G HA3 -0.122 3.814 3.960 -0.040 0.000 0.226 197 G C 0.595 175.481 174.900 -0.022 0.000 0.992 197 G CA 0.749 45.833 45.100 -0.027 0.000 0.632 197 G HN 2.202 nan 8.290 nan 0.000 0.511 198 S N -0.495 115.191 115.700 -0.023 0.000 2.713 198 S HA 0.810 5.256 4.470 -0.040 0.000 0.283 198 S C 0.078 174.675 174.600 -0.006 0.000 1.161 198 S CA 0.593 58.784 58.200 -0.016 0.000 0.999 198 S CB 2.123 65.312 63.200 -0.019 0.000 1.039 198 S HN 1.647 nan 8.310 nan 0.000 0.548 199 S N -0.291 115.410 115.700 0.001 0.000 2.536 199 S HA 0.418 4.864 4.470 -0.040 0.000 0.298 199 S C 0.995 175.609 174.600 0.023 0.000 1.083 199 S CA -0.807 57.399 58.200 0.010 0.000 0.995 199 S CB 0.658 63.861 63.200 0.006 0.000 1.058 199 S HN 0.918 nan 8.310 nan 0.000 0.488 200 I N 1.883 122.474 120.570 0.035 0.000 2.614 200 I HA 0.355 4.500 4.170 -0.040 0.000 0.258 200 I C 1.287 177.429 176.117 0.040 0.000 1.189 200 I CA 0.633 61.965 61.300 0.052 0.000 1.462 200 I CB -1.265 36.778 38.000 0.071 0.000 1.092 200 I HN 0.954 nan 8.210 nan 0.000 0.442 201 G N 1.122 109.938 108.800 0.026 0.000 2.584 201 G HA2 0.041 3.977 3.960 -0.040 0.000 0.229 201 G HA3 0.041 3.977 3.960 -0.040 0.000 0.229 201 G C -0.412 174.499 174.900 0.019 0.000 1.320 201 G CA -0.169 44.942 45.100 0.019 0.000 0.891 201 G HN 1.043 nan 8.290 nan 0.000 0.573 202 A N -1.092 121.736 122.820 0.014 0.000 2.354 202 A HA 0.835 5.131 4.320 -0.040 0.000 0.321 202 A C -0.054 177.537 177.584 0.010 0.000 1.125 202 A CA -0.428 51.617 52.037 0.012 0.000 0.799 202 A CB 1.257 20.261 19.000 0.007 0.000 1.293 202 A HN 1.337 nan 8.150 nan 0.000 0.452 203 I N 1.422 121.999 120.570 0.013 0.000 2.529 203 I HA 0.102 4.247 4.170 -0.040 0.000 0.284 203 I C -0.007 176.110 176.117 0.001 0.000 1.082 203 I CA 0.441 61.750 61.300 0.014 0.000 1.406 203 I CB 0.758 38.775 38.000 0.029 0.000 1.405 203 I HN 0.539 nan 8.210 nan 0.000 0.548 204 D N 4.449 124.841 120.400 -0.013 0.000 2.412 204 D HA 0.139 4.755 4.640 -0.040 0.000 0.224 204 D C 0.795 177.084 176.300 -0.018 0.000 1.093 204 D CA -0.232 53.751 54.000 -0.028 0.000 0.850 204 D CB 1.196 41.955 40.800 -0.068 0.000 1.046 204 D HN 0.552 nan 8.370 nan 0.000 0.507 205 S N 3.408 119.102 115.700 -0.010 0.000 2.493 205 S HA -0.121 4.325 4.470 -0.040 0.000 0.243 205 S C 1.404 175.996 174.600 -0.013 0.000 0.991 205 S CA 0.533 58.728 58.200 -0.007 0.000 0.957 205 S CB 0.226 63.420 63.200 -0.010 0.000 0.756 205 S HN 0.368 nan 8.310 nan 0.000 0.521 206 K N 0.690 121.078 120.400 -0.020 0.000 2.404 206 K HA 0.377 4.673 4.320 -0.040 0.000 0.194 206 K C 0.355 176.943 176.600 -0.020 0.000 1.023 206 K CA 0.076 56.351 56.287 -0.019 0.000 1.094 206 K CB -0.107 32.381 32.500 -0.020 0.000 0.841 206 K HN 0.433 nan 8.250 nan 0.000 0.523 207 L N 1.686 122.891 121.223 -0.030 0.000 2.332 207 L HA 0.254 4.569 4.340 -0.040 0.000 0.269 207 L C 0.534 177.440 176.870 0.060 0.000 1.016 207 L CA -1.160 53.666 54.840 -0.023 0.000 0.809 207 L CB 1.011 42.968 42.059 -0.169 0.000 1.280 207 L HN 0.104 nan 8.230 nan 0.000 0.447 208 D N -0.707 119.767 120.400 0.122 0.000 2.357 208 D HA -0.109 4.506 4.640 -0.040 0.000 0.242 208 D C 0.604 177.077 176.300 0.288 0.000 1.153 208 D CA -0.434 53.678 54.000 0.187 0.000 0.918 208 D CB 1.273 42.180 40.800 0.178 0.000 1.181 208 D HN 0.647 nan 8.370 nan 0.000 0.435 209 W N 1.860 123.241 121.300 0.135 0.000 2.335 209 W HA -0.219 4.414 4.660 -0.045 0.000 0.311 209 W C 2.354 178.981 176.519 0.181 0.000 1.213 209 W CA 2.105 59.557 57.345 0.178 0.000 1.274 209 W CB -0.443 29.204 29.460 0.312 0.000 1.148 209 W HN 0.402 nan 8.180 nan 0.000 0.498 210 S N -1.560 114.320 115.700 0.300 0.000 2.368 210 S HA -0.310 4.136 4.470 -0.040 0.000 0.225 210 S C 1.643 176.310 174.600 0.112 0.000 1.030 210 S CA 1.660 59.924 58.200 0.107 0.000 0.999 210 S CB -0.949 62.309 63.200 0.096 0.000 0.844 210 S HN 0.561 nan 8.310 nan 0.000 0.459 211 H N 0.998 120.094 119.070 0.044 0.000 2.357 211 H HA 0.007 4.538 4.556 -0.041 0.000 0.301 211 H C 2.067 177.421 175.328 0.043 0.000 1.082 211 H CA 1.287 57.353 56.048 0.029 0.000 1.342 211 H CB -0.046 29.739 29.762 0.038 0.000 1.389 211 H HN 0.396 nan 8.280 nan 0.000 0.511 212 N N -0.458 118.335 118.700 0.154 0.000 2.188 212 N HA -0.155 4.561 4.740 -0.040 0.000 0.184 212 N C 1.533 177.125 175.510 0.136 0.000 1.018 212 N CA 0.757 53.855 53.050 0.080 0.000 0.858 212 N CB -0.077 38.444 38.487 0.057 0.000 0.989 212 N HN 0.203 nan 8.380 nan 0.000 0.426 213 F N 1.962 121.837 119.950 -0.125 0.000 2.102 213 F HA -0.168 4.336 4.527 -0.040 0.000 0.298 213 F C 2.598 178.359 175.800 -0.065 0.000 1.105 213 F CA 1.648 59.535 58.000 -0.187 0.000 1.239 213 F CB -1.207 37.551 39.000 -0.403 0.000 0.991 213 F HN 0.061 nan 8.300 nan 0.000 0.474 214 T N -2.267 112.269 114.554 -0.030 0.000 2.867 214 T HA -0.178 4.147 4.350 -0.040 0.000 0.268 214 T C 1.831 176.598 174.700 0.112 0.000 1.057 214 T CA 1.668 63.752 62.100 -0.028 0.000 1.136 214 T CB -1.028 67.852 68.868 0.020 0.000 0.874 214 T HN 0.429 nan 8.240 nan 0.000 0.466 215 N N 0.744 119.535 118.700 0.152 0.000 2.142 215 N HA 0.065 4.781 4.740 -0.040 0.000 0.186 215 N C 2.022 177.581 175.510 0.081 0.000 1.023 215 N CA 1.228 54.353 53.050 0.125 0.000 0.852 215 N CB -0.274 38.277 38.487 0.106 0.000 0.998 215 N HN 0.373 nan 8.380 nan 0.000 0.424 216 M N 0.414 120.073 119.600 0.097 0.000 2.296 216 M HA -0.082 4.374 4.480 -0.040 0.000 0.265 216 M C 1.689 178.045 176.300 0.093 0.000 1.064 216 M CA 1.055 56.417 55.300 0.104 0.000 1.109 216 M CB -0.089 32.604 32.600 0.155 0.000 1.396 216 M HN 0.182 nan 8.290 nan 0.000 0.430 217 L N -0.510 120.734 121.223 0.036 0.000 2.291 217 L HA 0.024 4.339 4.340 -0.040 0.000 0.214 217 L C 1.305 178.190 176.870 0.025 0.000 1.120 217 L CA 0.663 55.489 54.840 -0.023 0.000 0.799 217 L CB -0.466 41.471 42.059 -0.203 0.000 0.925 217 L HN 0.613 nan 8.230 nan 0.000 0.446 218 G N -1.191 107.606 108.800 -0.004 0.000 2.140 218 G HA2 -0.282 3.654 3.960 -0.040 0.000 0.211 218 G HA3 -0.282 3.654 3.960 -0.040 0.000 0.211 218 G C -0.313 174.394 174.900 -0.321 0.000 1.013 218 G CA -0.572 44.446 45.100 -0.137 0.000 0.705 218 G HN 0.208 nan 8.290 nan 0.000 0.508 219 Y N 0.336 120.593 120.300 -0.072 0.000 2.330 219 Y HA 0.511 5.036 4.550 -0.040 0.000 0.336 219 Y C 1.792 177.677 175.900 -0.024 0.000 1.036 219 Y CA 0.220 58.251 58.100 -0.114 0.000 1.125 219 Y CB 1.954 40.256 38.460 -0.264 0.000 1.194 219 Y HN 0.230 nan 8.280 nan 0.000 0.469 220 T N -2.687 111.915 114.554 0.081 0.000 3.023 220 T HA 0.012 4.338 4.350 -0.040 0.000 0.249 220 T C 0.395 175.141 174.700 0.078 0.000 1.050 220 T CA -0.071 62.072 62.100 0.071 0.000 1.088 220 T CB -0.051 68.833 68.868 0.027 0.000 0.946 220 T HN 0.495 nan 8.240 nan 0.000 0.480 221 D N 3.491 123.953 120.400 0.102 0.000 2.487 221 D HA 0.083 4.699 4.640 -0.040 0.000 0.243 221 D C -1.509 174.821 176.300 0.050 0.000 1.154 221 D CA -1.642 52.417 54.000 0.098 0.000 0.876 221 D CB 1.673 42.570 40.800 0.162 0.000 1.161 221 D HN 0.090 nan 8.370 nan 0.000 0.478 222 P HA -0.098 nan 4.420 nan 0.000 0.221 222 P C 1.074 178.321 177.300 -0.089 0.000 1.150 222 P CA 0.705 63.773 63.100 -0.053 0.000 0.800 222 P CB 0.419 32.102 31.700 -0.027 0.000 0.787 223 Q N -1.676 118.088 119.800 -0.061 0.000 2.230 223 Q HA -0.036 4.280 4.340 -0.040 0.000 0.202 223 Q C 1.739 177.524 176.000 -0.358 0.000 0.963 223 Q CA 0.826 56.545 55.803 -0.139 0.000 0.866 223 Q CB -1.196 27.539 28.738 -0.006 0.000 0.931 223 Q HN 0.191 nan 8.270 nan 0.000 0.452 224 F N 0.441 120.033 119.950 -0.596 0.000 2.186 224 F HA -0.153 4.349 4.527 -0.041 0.000 0.299 224 F C 1.852 177.367 175.800 -0.475 0.000 1.090 224 F CA 1.641 59.184 58.000 -0.761 0.000 1.307 224 F CB -0.356 38.313 39.000 -0.552 0.000 1.019 224 F HN 0.011 nan 8.300 nan 0.000 0.489 225 T N 0.095 114.424 114.554 -0.375 0.000 2.746 225 T HA -0.169 4.157 4.350 -0.040 0.000 0.267 225 T C 1.808 176.298 174.700 -0.350 0.000 1.039 225 T CA 1.565 63.433 62.100 -0.387 0.000 1.142 225 T CB -0.268 68.390 68.868 -0.350 0.000 0.866 225 T HN 0.269 nan 8.240 nan 0.000 0.444 226 E N 0.780 120.822 120.200 -0.265 0.000 2.106 226 E HA -0.057 4.269 4.350 -0.040 0.000 0.192 226 E C 2.258 178.734 176.600 -0.208 0.000 0.984 226 E CA 0.661 56.971 56.400 -0.151 0.000 0.806 226 E CB -0.385 29.285 29.700 -0.050 0.000 0.750 226 E HN 0.329 nan 8.360 nan 0.000 0.458 227 L N 0.623 121.604 121.223 -0.403 0.000 2.017 227 L HA -0.155 4.161 4.340 -0.040 0.000 0.208 227 L C 2.447 178.992 176.870 -0.542 0.000 1.073 227 L CA 1.650 56.090 54.840 -0.667 0.000 0.745 227 L CB -0.481 41.079 42.059 -0.832 0.000 0.894 227 L HN 0.067 nan 8.230 nan 0.000 0.432 228 M N -0.424 118.766 119.600 -0.683 0.000 2.108 228 M HA -0.200 4.256 4.480 -0.040 0.000 0.261 228 M C 2.350 178.527 176.300 -0.205 0.000 1.066 228 M CA 1.726 56.695 55.300 -0.551 0.000 1.107 228 M CB -0.291 31.860 32.600 -0.749 0.000 1.356 228 M HN 0.176 nan 8.290 nan 0.000 0.406 229 R N -0.626 119.781 120.500 -0.156 0.000 2.080 229 R HA -0.169 4.147 4.340 -0.040 0.000 0.236 229 R C 2.138 178.455 176.300 0.028 0.000 1.137 229 R CA 1.832 57.926 56.100 -0.010 0.000 0.943 229 R CB -1.010 29.288 30.300 -0.005 0.000 0.846 229 R HN 0.379 nan 8.270 nan 0.000 0.431 230 L N -0.170 121.036 121.223 -0.028 0.000 2.046 230 L HA -0.188 4.127 4.340 -0.040 0.000 0.208 230 L C 2.102 178.984 176.870 0.021 0.000 1.077 230 L CA 1.672 56.504 54.840 -0.013 0.000 0.747 230 L CB -0.682 41.330 42.059 -0.079 0.000 0.896 230 L HN 0.123 nan 8.230 nan 0.000 0.432 231 Y N -0.106 120.109 120.300 -0.142 0.000 2.097 231 Y HA -0.261 4.263 4.550 -0.043 0.000 0.282 231 Y C 2.262 178.208 175.900 0.077 0.000 1.152 231 Y CA 2.173 60.237 58.100 -0.060 0.000 1.136 231 Y CB -0.386 37.934 38.460 -0.233 0.000 0.975 231 Y HN 0.182 nan 8.280 nan 0.000 0.498 232 L N -1.145 120.288 121.223 0.351 0.000 2.201 232 L HA -0.197 4.119 4.340 -0.040 0.000 0.212 232 L C 2.214 179.243 176.870 0.265 0.000 1.105 232 L CA 1.521 56.573 54.840 0.353 0.000 0.775 232 L CB -0.703 41.569 42.059 0.356 0.000 0.913 232 L HN 0.227 nan 8.230 nan 0.000 0.440 233 T N 0.569 115.228 114.554 0.175 0.000 2.770 233 T HA -0.090 4.236 4.350 -0.040 0.000 0.263 233 T C 1.800 176.531 174.700 0.053 0.000 1.039 233 T CA 1.501 63.657 62.100 0.093 0.000 1.142 233 T CB -0.120 68.785 68.868 0.061 0.000 0.868 233 T HN 0.456 nan 8.240 nan 0.000 0.435 234 I N -1.003 119.600 120.570 0.054 0.000 2.928 234 I HA 0.088 4.234 4.170 -0.040 0.000 0.266 234 I C 1.699 177.767 176.117 -0.082 0.000 1.234 234 I CA 1.274 62.587 61.300 0.021 0.000 1.483 234 I CB -0.487 37.454 38.000 -0.098 0.000 1.097 234 I HN 0.150 nan 8.210 nan 0.000 0.455 235 H N 1.019 120.032 119.070 -0.095 0.000 2.539 235 H HA 0.103 4.633 4.556 -0.043 0.000 0.269 235 H C 2.460 177.885 175.328 0.162 0.000 0.980 235 H CA 0.717 56.675 56.048 -0.149 0.000 1.152 235 H CB 0.182 29.680 29.762 -0.440 0.000 1.407 235 H HN 0.520 nan 8.280 nan 0.000 0.564 236 S N -0.600 115.255 115.700 0.259 0.000 2.365 236 S HA -0.146 4.300 4.470 -0.040 0.000 0.225 236 S C 0.648 175.458 174.600 0.351 0.000 1.039 236 S CA 1.517 59.871 58.200 0.258 0.000 1.033 236 S CB 0.229 63.480 63.200 0.084 0.000 0.887 236 S HN 0.341 nan 8.310 nan 0.000 0.447 237 D N -1.767 118.907 120.400 0.457 0.000 2.654 237 D HA 0.420 5.036 4.640 -0.040 0.000 0.231 237 D C -1.444 175.216 176.300 0.600 0.000 1.239 237 D CA -0.543 53.775 54.000 0.531 0.000 0.790 237 D CB 1.443 42.580 40.800 0.561 0.000 1.480 237 D HN 0.292 nan 8.370 nan 0.000 0.442 238 H N 2.484 121.730 119.070 0.294 0.000 3.083 238 H HA 0.182 4.711 4.556 -0.044 0.000 0.217 238 H C -0.404 174.962 175.328 0.064 0.000 1.397 238 H CA 0.119 56.275 56.048 0.180 0.000 1.248 238 H CB 0.445 30.332 29.762 0.207 0.000 2.199 238 H HN 0.735 nan 8.280 nan 0.000 0.521 239 E N -1.521 118.699 120.200 0.032 0.000 8.077 239 E HA -0.196 4.130 4.350 -0.040 0.000 0.162 239 E C 0.160 176.345 176.600 -0.691 0.000 1.458 239 E CA 0.979 57.285 56.400 -0.156 0.000 2.527 239 E CB -1.261 28.345 29.700 -0.157 0.000 1.500 239 E HN 0.383 nan 8.360 nan 0.000 0.455 240 G N -0.824 107.390 108.800 -0.976 0.000 2.744 240 G HA2 0.292 4.228 3.960 -0.040 0.000 0.211 240 G HA3 0.292 4.228 3.960 -0.040 0.000 0.211 240 G C 1.040 175.595 174.900 -0.576 0.000 1.146 240 G CA 0.453 44.769 45.100 -1.307 0.000 0.787 240 G HN 0.826 nan 8.290 nan 0.000 0.534 241 G N 0.553 109.129 108.800 -0.374 0.000 3.042 241 G HA2 0.095 4.031 3.960 -0.040 0.000 0.212 241 G HA3 0.095 4.031 3.960 -0.040 0.000 0.212 241 G C 0.559 175.375 174.900 -0.139 0.000 1.166 241 G CA -0.103 44.836 45.100 -0.268 0.000 0.767 241 G HN 0.581 nan 8.290 nan 0.000 0.546 242 N N -0.413 118.218 118.700 -0.115 0.000 2.482 242 N HA 0.154 4.870 4.740 -0.040 0.000 0.260 242 N C 1.187 176.634 175.510 -0.105 0.000 1.236 242 N CA -0.335 52.652 53.050 -0.105 0.000 0.938 242 N CB 1.407 39.915 38.487 0.035 0.000 1.128 242 N HN -0.190 nan 8.380 nan 0.000 0.448 243 V N 0.856 120.579 119.914 -0.318 0.000 2.282 243 V HA -0.329 3.767 4.120 -0.040 0.000 0.249 243 V C 2.417 178.527 176.094 0.026 0.000 1.057 243 V CA 2.510 64.702 62.300 -0.179 0.000 1.032 243 V CB -1.277 30.382 31.823 -0.274 0.000 0.645 243 V HN 0.937 nan 8.190 nan 0.000 0.447 244 S N 0.906 116.737 115.700 0.217 0.000 2.355 244 S HA -0.111 4.335 4.470 -0.040 0.000 0.222 244 S C 2.144 176.833 174.600 0.149 0.000 1.031 244 S CA 1.245 59.549 58.200 0.174 0.000 0.993 244 S CB -0.660 62.606 63.200 0.110 0.000 0.859 244 S HN 0.591 nan 8.310 nan 0.000 0.453 245 A N 1.801 124.725 122.820 0.173 0.000 1.902 245 A HA -0.155 4.140 4.320 -0.040 0.000 0.217 245 A C 2.178 179.894 177.584 0.221 0.000 1.181 245 A CA 1.712 53.859 52.037 0.184 0.000 0.623 245 A CB -1.449 17.569 19.000 0.031 0.000 0.818 245 A HN 0.812 nan 8.150 nan 0.000 0.443 246 H N -0.818 118.260 119.070 0.014 0.000 2.353 246 H HA -0.119 4.436 4.556 -0.001 0.000 0.300 246 H C 2.142 177.543 175.328 0.122 0.000 1.090 246 H CA 1.591 57.663 56.048 0.040 0.000 1.327 246 H CB 0.151 29.895 29.762 -0.029 0.000 1.383 246 H HN 0.453 nan 8.280 nan 0.000 0.508 247 T N -0.097 114.499 114.554 0.071 0.000 2.708 247 T HA -0.210 4.116 4.350 -0.040 0.000 0.266 247 T C 2.363 177.113 174.700 0.083 0.000 1.037 247 T CA 1.666 63.758 62.100 -0.012 0.000 1.146 247 T CB -0.430 68.419 68.868 -0.031 0.000 0.865 247 T HN 0.562 nan 8.240 nan 0.000 0.435 248 S N 1.035 116.823 115.700 0.147 0.000 2.383 248 S HA -0.240 4.206 4.470 -0.040 0.000 0.229 248 S C 1.895 176.633 174.600 0.231 0.000 1.030 248 S CA 1.778 60.085 58.200 0.179 0.000 1.002 248 S CB -0.735 62.608 63.200 0.238 0.000 0.829 248 S HN 0.706 nan 8.310 nan 0.000 0.467 249 H N 1.177 120.377 119.070 0.215 0.000 2.326 249 H HA 0.084 4.609 4.556 -0.051 0.000 0.301 249 H C 2.036 177.484 175.328 0.199 0.000 1.081 249 H CA 1.666 57.869 56.048 0.258 0.000 1.334 249 H CB -0.515 29.463 29.762 0.360 0.000 1.385 249 H HN 0.348 nan 8.280 nan 0.000 0.504 250 L N 0.037 121.419 121.223 0.264 0.000 2.017 250 L HA -0.117 4.199 4.340 -0.040 0.000 0.208 250 L C 2.213 179.103 176.870 0.033 0.000 1.073 250 L CA 1.516 56.425 54.840 0.116 0.000 0.745 250 L CB -0.841 41.233 42.059 0.024 0.000 0.894 250 L HN 0.266 nan 8.230 nan 0.000 0.432 251 V N 0.215 120.149 119.914 0.032 0.000 2.358 251 V HA -0.158 3.937 4.120 -0.040 0.000 0.246 251 V C 2.634 178.725 176.094 -0.004 0.000 1.047 251 V CA 1.644 63.951 62.300 0.011 0.000 1.035 251 V CB -1.608 30.224 31.823 0.015 0.000 0.658 251 V HN 0.637 nan 8.190 nan 0.000 0.452 252 G N 0.230 109.030 108.800 -0.001 0.000 2.448 252 G HA2 -0.269 3.667 3.960 -0.040 0.000 0.219 252 G HA3 -0.269 3.667 3.960 -0.040 0.000 0.219 252 G C 1.812 176.672 174.900 -0.067 0.000 1.127 252 G CA 1.283 46.355 45.100 -0.045 0.000 0.766 252 G HN 0.654 nan 8.290 nan 0.000 0.552 253 S N 0.459 116.125 115.700 -0.057 0.000 2.474 253 S HA 0.283 4.729 4.470 -0.040 0.000 0.235 253 S C 2.199 176.798 174.600 -0.001 0.000 0.997 253 S CA 1.173 59.353 58.200 -0.034 0.000 0.949 253 S CB -0.102 63.071 63.200 -0.045 0.000 0.766 253 S HN 0.525 nan 8.310 nan 0.000 0.517 254 A N 0.728 123.538 122.820 -0.017 0.000 2.275 254 A HA 0.615 4.911 4.320 -0.040 0.000 0.212 254 A C 1.184 178.736 177.584 -0.053 0.000 1.201 254 A CA 0.196 52.223 52.037 -0.017 0.000 0.843 254 A CB -0.656 18.333 19.000 -0.018 0.000 0.873 254 A HN 0.800 nan 8.150 nan 0.000 0.492 255 L N -1.439 119.742 121.223 -0.071 0.000 4.639 255 L HA -0.167 4.149 4.340 -0.040 0.000 0.402 255 L C 0.275 177.099 176.870 -0.076 0.000 1.069 255 L CA -0.040 54.734 54.840 -0.110 0.000 1.105 255 L CB -2.705 39.264 42.059 -0.150 0.000 2.122 255 L HN 0.225 nan 8.230 nan 0.000 0.662 256 S N 0.756 116.417 115.700 -0.065 0.000 2.572 256 S HA 0.264 4.710 4.470 -0.040 0.000 0.279 256 S C 0.455 175.046 174.600 -0.015 0.000 1.341 256 S CA 0.083 58.273 58.200 -0.017 0.000 1.043 256 S CB 0.951 64.150 63.200 -0.003 0.000 0.887 256 S HN 0.454 nan 8.310 nan 0.000 0.516 257 D N 2.115 122.572 120.400 0.095 0.000 2.371 257 D HA 0.174 4.790 4.640 -0.040 0.000 0.242 257 D C -1.973 174.358 176.300 0.052 0.000 1.218 257 D CA -1.300 52.771 54.000 0.119 0.000 0.945 257 D CB -0.045 40.956 40.800 0.336 0.000 1.137 257 D HN 0.100 nan 8.370 nan 0.000 0.464 258 P HA -0.175 nan 4.420 nan 0.000 0.217 258 P C 0.730 178.022 177.300 -0.013 0.000 1.148 258 P CA 1.356 64.418 63.100 -0.064 0.000 0.828 258 P CB -0.148 31.439 31.700 -0.188 0.000 0.783 259 Y N -0.736 119.612 120.300 0.081 0.000 2.133 259 Y HA -0.131 4.390 4.550 -0.047 0.000 0.287 259 Y C 2.410 178.389 175.900 0.132 0.000 1.134 259 Y CA 1.059 59.227 58.100 0.113 0.000 1.133 259 Y CB -1.308 37.205 38.460 0.088 0.000 0.987 259 Y HN -0.180 nan 8.280 nan 0.000 0.502 260 L N -0.785 120.593 121.223 0.258 0.000 2.042 260 L HA -0.252 4.064 4.340 -0.040 0.000 0.210 260 L C 2.344 179.283 176.870 0.115 0.000 1.076 260 L CA 1.617 56.550 54.840 0.155 0.000 0.749 260 L CB -0.806 41.318 42.059 0.107 0.000 0.893 260 L HN 0.217 nan 8.230 nan 0.000 0.432 261 S N -0.059 115.708 115.700 0.111 0.000 2.368 261 S HA -0.185 4.261 4.470 -0.040 0.000 0.224 261 S C 1.804 176.480 174.600 0.127 0.000 1.029 261 S CA 1.170 59.428 58.200 0.096 0.000 0.988 261 S CB -0.547 62.700 63.200 0.078 0.000 0.838 261 S HN 0.300 nan 8.310 nan 0.000 0.462 262 F N 2.761 122.725 119.950 0.024 0.000 2.146 262 F HA 0.068 4.590 4.527 -0.007 0.000 0.298 262 F C 2.437 178.259 175.800 0.037 0.000 1.096 262 F CA 0.580 58.594 58.000 0.023 0.000 1.275 262 F CB -0.873 38.118 39.000 -0.016 0.000 1.008 262 F HN 0.180 nan 8.300 nan 0.000 0.480 263 A N 0.328 123.177 122.820 0.049 0.000 1.902 263 A HA -0.081 4.214 4.320 -0.040 0.000 0.217 263 A C 2.430 179.956 177.584 -0.095 0.000 1.181 263 A CA 1.871 53.893 52.037 -0.025 0.000 0.623 263 A CB -1.556 17.496 19.000 0.088 0.000 0.818 263 A HN 0.459 nan 8.150 nan 0.000 0.443 264 A N -0.190 122.601 122.820 -0.049 0.000 1.933 264 A HA 0.156 4.451 4.320 -0.040 0.000 0.218 264 A C 2.486 180.008 177.584 -0.104 0.000 1.175 264 A CA 2.058 54.062 52.037 -0.054 0.000 0.628 264 A CB -0.967 18.021 19.000 -0.020 0.000 0.814 264 A HN 1.075 nan 8.150 nan 0.000 0.444 265 A N -0.723 122.003 122.820 -0.157 0.000 1.933 265 A HA -0.127 4.169 4.320 -0.040 0.000 0.218 265 A C 2.148 179.575 177.584 -0.261 0.000 1.175 265 A CA 1.908 53.836 52.037 -0.182 0.000 0.628 265 A CB -0.484 18.398 19.000 -0.197 0.000 0.814 265 A HN 0.439 nan 8.150 nan 0.000 0.444 266 M N 0.205 119.567 119.600 -0.397 0.000 2.159 266 M HA -0.153 4.303 4.480 -0.040 0.000 0.263 266 M C 1.660 177.844 176.300 -0.193 0.000 1.063 266 M CA 1.247 56.345 55.300 -0.336 0.000 1.110 266 M CB -1.810 30.590 32.600 -0.334 0.000 1.374 266 M HN 0.545 nan 8.290 nan 0.000 0.411 267 N N -0.024 118.590 118.700 -0.144 0.000 2.223 267 N HA -0.101 4.614 4.740 -0.040 0.000 0.185 267 N C 1.832 177.290 175.510 -0.086 0.000 1.016 267 N CA 1.060 54.051 53.050 -0.098 0.000 0.863 267 N CB -0.165 38.280 38.487 -0.070 0.000 0.983 267 N HN 0.446 nan 8.380 nan 0.000 0.429 268 G N 1.315 110.070 108.800 -0.075 0.000 2.394 268 G HA2 -0.161 3.775 3.960 -0.040 0.000 0.215 268 G HA3 -0.161 3.775 3.960 -0.040 0.000 0.215 268 G C 1.461 176.373 174.900 0.020 0.000 1.165 268 G CA 0.077 45.168 45.100 -0.015 0.000 0.784 268 G HN 0.118 nan 8.290 nan 0.000 0.535 269 L N 1.360 122.513 121.223 -0.117 0.000 2.191 269 L HA 0.150 4.466 4.340 -0.040 0.000 0.212 269 L C 2.853 179.562 176.870 -0.267 0.000 1.103 269 L CA 1.663 56.275 54.840 -0.380 0.000 0.769 269 L CB -0.289 41.465 42.059 -0.507 0.000 0.908 269 L HN 0.222 nan 8.230 nan 0.000 0.438 270 A N -0.842 121.880 122.820 -0.164 0.000 2.239 270 A HA 0.267 4.563 4.320 -0.040 0.000 0.209 270 A C 1.385 178.902 177.584 -0.111 0.000 1.171 270 A CA 0.503 52.455 52.037 -0.142 0.000 0.768 270 A CB -1.241 17.670 19.000 -0.149 0.000 0.790 270 A HN 0.411 nan 8.150 nan 0.000 0.478 271 G N -0.154 108.609 108.800 -0.062 0.000 2.432 271 G HA2 0.404 4.340 3.960 -0.040 0.000 0.257 271 G HA3 0.404 4.340 3.960 -0.040 0.000 0.257 271 G C -1.375 173.524 174.900 -0.001 0.000 1.238 271 G CA -0.926 44.158 45.100 -0.026 0.000 0.838 271 G HN 0.079 nan 8.290 nan 0.000 0.547 272 P HA -0.093 nan 4.420 nan 0.000 0.219 272 P C 1.733 179.055 177.300 0.035 0.000 1.146 272 P CA 0.808 63.918 63.100 0.017 0.000 0.808 272 P CB 0.224 31.929 31.700 0.009 0.000 0.779 273 L N -3.173 118.070 121.223 0.033 0.000 2.492 273 L HA 0.004 4.320 4.340 -0.040 0.000 0.223 273 L C 2.049 178.970 176.870 0.084 0.000 1.132 273 L CA 0.541 55.400 54.840 0.032 0.000 0.850 273 L CB -0.569 41.488 42.059 -0.003 0.000 0.966 273 L HN 0.152 nan 8.230 nan 0.000 0.454 274 H N -0.353 118.697 119.070 -0.033 0.000 4.419 274 H HA 0.268 4.791 4.556 -0.055 0.000 0.194 274 H C 1.587 176.904 175.328 -0.018 0.000 1.467 274 H CA 0.550 56.571 56.048 -0.045 0.000 1.118 274 H CB -0.231 29.476 29.762 -0.091 0.000 1.182 274 H HN -0.132 nan 8.280 nan 0.000 0.527 275 G N 0.480 109.076 108.800 -0.341 0.000 2.443 275 G HA2 -0.170 3.766 3.960 -0.040 0.000 0.219 275 G HA3 -0.170 3.766 3.960 -0.040 0.000 0.219 275 G C 1.522 176.420 174.900 -0.002 0.000 1.131 275 G CA 0.741 45.622 45.100 -0.364 0.000 0.775 275 G HN 0.367 nan 8.290 nan 0.000 0.547 276 L N 1.182 122.396 121.223 -0.015 0.000 2.353 276 L HA 0.122 4.438 4.340 -0.040 0.000 0.220 276 L C 2.988 179.932 176.870 0.122 0.000 1.133 276 L CA 1.329 56.203 54.840 0.057 0.000 0.798 276 L CB -0.245 41.813 42.059 -0.003 0.000 0.922 276 L HN 0.242 nan 8.230 nan 0.000 0.445 277 A N 0.272 123.171 122.820 0.132 0.000 1.978 277 A HA -0.295 4.001 4.320 -0.040 0.000 0.220 277 A C 2.023 179.727 177.584 0.200 0.000 1.170 277 A CA 1.934 54.058 52.037 0.145 0.000 0.636 277 A CB -1.109 17.975 19.000 0.139 0.000 0.810 277 A HN 0.818 nan 8.150 nan 0.000 0.448 278 N N -0.686 118.175 118.700 0.268 0.000 2.149 278 N HA -0.296 4.420 4.740 -0.040 0.000 0.188 278 N C 1.956 177.683 175.510 0.361 0.000 1.019 278 N CA 1.328 54.571 53.050 0.321 0.000 0.857 278 N CB -0.393 38.310 38.487 0.360 0.000 0.997 278 N HN 0.758 nan 8.380 nan 0.000 0.426 279 Q N 0.831 120.813 119.800 0.303 0.000 2.062 279 Q HA -0.126 4.190 4.340 -0.040 0.000 0.196 279 Q C 1.598 177.712 176.000 0.189 0.000 0.967 279 Q CA 0.875 56.810 55.803 0.220 0.000 0.832 279 Q CB 0.090 28.933 28.738 0.176 0.000 0.899 279 Q HN 0.334 nan 8.270 nan 0.000 0.442 280 E N 0.354 120.661 120.200 0.178 0.000 2.118 280 E HA -0.158 4.168 4.350 -0.040 0.000 0.195 280 E C 2.202 178.936 176.600 0.222 0.000 0.992 280 E CA 1.176 57.678 56.400 0.171 0.000 0.804 280 E CB -0.234 29.537 29.700 0.119 0.000 0.741 280 E HN 0.262 nan 8.360 nan 0.000 0.458 281 V N 1.636 121.684 119.914 0.224 0.000 2.287 281 V HA -0.234 3.861 4.120 -0.040 0.000 0.248 281 V C 2.441 178.744 176.094 0.348 0.000 1.053 281 V CA 1.238 63.700 62.300 0.270 0.000 1.027 281 V CB -0.412 31.558 31.823 0.245 0.000 0.646 281 V HN 0.240 nan 8.190 nan 0.000 0.447 282 L N -0.620 120.782 121.223 0.299 0.000 2.056 282 L HA -0.102 4.213 4.340 -0.040 0.000 0.207 282 L C 2.290 179.290 176.870 0.217 0.000 1.078 282 L CA 1.925 56.924 54.840 0.265 0.000 0.749 282 L CB -1.001 41.217 42.059 0.264 0.000 0.901 282 L HN 0.307 nan 8.230 nan 0.000 0.433 283 L N -2.493 118.853 121.223 0.206 0.000 2.046 283 L HA -0.271 4.045 4.340 -0.040 0.000 0.208 283 L C 2.432 179.453 176.870 0.251 0.000 1.077 283 L CA 1.443 56.392 54.840 0.183 0.000 0.747 283 L CB -0.689 41.468 42.059 0.165 0.000 0.896 283 L HN 0.350 nan 8.230 nan 0.000 0.432 284 W N 0.726 122.101 121.300 0.125 0.000 2.388 284 W HA -0.145 4.492 4.660 -0.039 0.000 0.294 284 W C 2.254 178.864 176.519 0.151 0.000 1.212 284 W CA 1.220 58.664 57.345 0.165 0.000 1.271 284 W CB -0.042 29.521 29.460 0.171 0.000 1.126 284 W HN -0.044 nan 8.180 nan 0.000 0.535 285 L N -0.189 121.221 121.223 0.312 0.000 2.093 285 L HA -0.220 4.096 4.340 -0.040 0.000 0.208 285 L C 2.532 179.383 176.870 -0.032 0.000 1.085 285 L CA 1.513 56.406 54.840 0.088 0.000 0.755 285 L CB -1.078 41.090 42.059 0.181 0.000 0.904 285 L HN -0.158 nan 8.230 nan 0.000 0.435 286 S N -0.612 115.111 115.700 0.038 0.000 2.382 286 S HA -0.249 4.196 4.470 -0.040 0.000 0.228 286 S C 1.930 176.503 174.600 -0.044 0.000 1.027 286 S CA 1.189 59.392 58.200 0.005 0.000 0.991 286 S CB -0.195 63.028 63.200 0.038 0.000 0.823 286 S HN 0.353 nan 8.310 nan 0.000 0.469 287 Q N 0.745 120.520 119.800 -0.041 0.000 2.172 287 Q HA 0.134 4.450 4.340 -0.040 0.000 0.200 287 Q C 2.021 177.909 176.000 -0.186 0.000 0.964 287 Q CA 0.661 56.440 55.803 -0.041 0.000 0.855 287 Q CB -0.258 28.508 28.738 0.046 0.000 0.918 287 Q HN 0.517 nan 8.270 nan 0.000 0.444 288 L N -0.110 120.854 121.223 -0.432 0.000 1.973 288 L HA -0.257 4.059 4.340 -0.040 0.000 0.208 288 L C 2.078 178.654 176.870 -0.490 0.000 1.073 288 L CA 1.560 55.869 54.840 -0.885 0.000 0.746 288 L CB -0.188 41.254 42.059 -1.028 0.000 0.891 288 L HN 0.253 nan 8.230 nan 0.000 0.433 289 Q N -0.424 119.197 119.800 -0.298 0.000 2.297 289 Q HA -0.293 4.023 4.340 -0.040 0.000 0.208 289 Q C 2.040 177.962 176.000 -0.130 0.000 0.981 289 Q CA 1.950 57.648 55.803 -0.176 0.000 0.876 289 Q CB -0.048 28.631 28.738 -0.098 0.000 0.921 289 Q HN 0.510 nan 8.270 nan 0.000 0.446 290 K N 0.453 120.778 120.400 -0.125 0.000 2.098 290 K HA -0.126 4.169 4.320 -0.040 0.000 0.203 290 K C 1.052 177.613 176.600 -0.066 0.000 1.051 290 K CA 1.574 57.818 56.287 -0.072 0.000 0.957 290 K CB 0.133 32.608 32.500 -0.042 0.000 0.738 290 K HN -0.027 nan 8.250 nan 0.000 0.447 291 D N 0.650 120.997 120.400 -0.088 0.000 2.085 291 D HA -0.055 4.560 4.640 -0.040 0.000 0.199 291 D C 1.865 178.126 176.300 -0.065 0.000 0.981 291 D CA 1.486 55.460 54.000 -0.045 0.000 0.834 291 D CB 0.140 40.950 40.800 0.017 0.000 0.992 291 D HN 0.179 nan 8.370 nan 0.000 0.457 292 L N -0.934 120.207 121.223 -0.136 0.000 2.307 292 L HA 0.277 4.593 4.340 -0.040 0.000 0.211 292 L C 0.821 177.638 176.870 -0.088 0.000 1.099 292 L CA 0.245 55.018 54.840 -0.112 0.000 0.816 292 L CB -0.617 41.344 42.059 -0.163 0.000 0.952 292 L HN 0.128 nan 8.230 nan 0.000 0.455 293 G N 0.106 108.847 108.800 -0.099 0.000 3.399 293 G HA2 -0.014 3.922 3.960 -0.040 0.000 0.685 293 G HA3 -0.014 3.922 3.960 -0.040 0.000 0.685 293 G C 0.818 175.678 174.900 -0.066 0.000 0.952 293 G CA 0.005 45.064 45.100 -0.068 0.000 0.793 293 G HN 0.425 nan 8.290 nan 0.000 0.492 294 A N 1.975 124.760 122.820 -0.057 0.000 1.464 294 A HA -0.330 3.966 4.320 -0.040 0.000 0.368 294 A C 1.508 179.066 177.584 -0.043 0.000 4.991 294 A CA 3.112 55.124 52.037 -0.043 0.000 1.018 294 A CB -1.166 17.822 19.000 -0.020 0.000 0.583 294 A HN 2.275 nan 8.150 nan 0.000 0.501 295 D N -0.081 120.299 120.400 -0.034 0.000 2.500 295 D HA 0.588 5.203 4.640 -0.040 0.000 0.219 295 D C -0.059 176.221 176.300 -0.034 0.000 1.137 295 D CA 0.744 54.727 54.000 -0.029 0.000 0.946 295 D CB 0.101 40.891 40.800 -0.017 0.000 1.022 295 D HN 0.719 nan 8.370 nan 0.000 0.518 296 A N 2.415 125.207 122.820 -0.046 0.000 2.286 296 A HA 0.584 4.880 4.320 -0.040 0.000 0.286 296 A C 0.509 178.078 177.584 -0.025 0.000 1.097 296 A CA -0.598 51.412 52.037 -0.045 0.000 0.821 296 A CB 0.823 19.777 19.000 -0.078 0.000 1.076 296 A HN 0.526 nan 8.150 nan 0.000 0.490 297 S N -0.076 115.615 115.700 -0.014 0.000 2.669 297 S HA 0.228 4.674 4.470 -0.040 0.000 0.270 297 S C 0.211 174.816 174.600 0.008 0.000 1.225 297 S CA -0.008 58.192 58.200 -0.001 0.000 0.991 297 S CB 0.714 63.917 63.200 0.005 0.000 0.987 297 S HN 0.563 nan 8.310 nan 0.000 0.552 298 D N 1.010 121.420 120.400 0.016 0.000 2.117 298 D HA -0.041 4.575 4.640 -0.040 0.000 0.198 298 D C 1.826 178.152 176.300 0.043 0.000 0.982 298 D CA 1.485 55.501 54.000 0.027 0.000 0.828 298 D CB -0.280 40.535 40.800 0.026 0.000 0.967 298 D HN 0.774 nan 8.370 nan 0.000 0.464 299 E N 0.250 120.475 120.200 0.042 0.000 2.153 299 E HA -0.137 4.189 4.350 -0.040 0.000 0.194 299 E C 1.873 178.516 176.600 0.072 0.000 0.988 299 E CA 0.693 57.128 56.400 0.058 0.000 0.811 299 E CB 0.185 29.912 29.700 0.044 0.000 0.746 299 E HN 0.112 nan 8.360 nan 0.000 0.466 300 K N 0.552 120.984 120.400 0.052 0.000 2.103 300 K HA -0.056 4.240 4.320 -0.040 0.000 0.204 300 K C 2.195 178.843 176.600 0.079 0.000 1.052 300 K CA 0.625 56.946 56.287 0.057 0.000 0.945 300 K CB -0.263 32.249 32.500 0.021 0.000 0.722 300 K HN 0.207 nan 8.250 nan 0.000 0.443 301 L N 0.413 121.669 121.223 0.055 0.000 2.046 301 L HA -0.122 4.194 4.340 -0.040 0.000 0.208 301 L C 2.711 179.665 176.870 0.141 0.000 1.077 301 L CA 1.095 55.976 54.840 0.068 0.000 0.747 301 L CB -0.375 41.710 42.059 0.043 0.000 0.896 301 L HN 0.155 nan 8.230 nan 0.000 0.432 302 R N 0.145 120.722 120.500 0.128 0.000 2.080 302 R HA -0.185 4.131 4.340 -0.040 0.000 0.236 302 R C 1.976 178.434 176.300 0.263 0.000 1.137 302 R CA 1.904 58.105 56.100 0.169 0.000 0.943 302 R CB -0.421 30.000 30.300 0.202 0.000 0.846 302 R HN 0.381 nan 8.270 nan 0.000 0.431 303 D N -0.303 120.242 120.400 0.242 0.000 2.092 303 D HA -0.217 4.399 4.640 -0.040 0.000 0.193 303 D C 1.679 178.121 176.300 0.238 0.000 0.994 303 D CA 1.277 55.422 54.000 0.243 0.000 0.828 303 D CB -0.486 40.410 40.800 0.160 0.000 0.963 303 D HN 0.235 nan 8.370 nan 0.000 0.450 304 Y N 1.019 121.364 120.300 0.074 0.000 2.165 304 Y HA -0.195 4.331 4.550 -0.041 0.000 0.286 304 Y C 2.262 178.222 175.900 0.099 0.000 1.155 304 Y CA 1.269 59.386 58.100 0.028 0.000 1.164 304 Y CB -0.263 38.145 38.460 -0.087 0.000 0.978 304 Y HN -0.078 nan 8.280 nan 0.000 0.513 305 I N -1.502 119.205 120.570 0.229 0.000 2.252 305 I HA -0.329 3.817 4.170 -0.040 0.000 0.245 305 I C 1.992 178.072 176.117 -0.061 0.000 1.102 305 I CA 1.579 62.957 61.300 0.130 0.000 1.385 305 I CB -0.546 37.446 38.000 -0.013 0.000 1.064 305 I HN 0.279 nan 8.210 nan 0.000 0.414 306 W N 1.025 122.351 121.300 0.042 0.000 2.338 306 W HA -0.230 4.406 4.660 -0.039 0.000 0.304 306 W C 2.654 179.160 176.519 -0.022 0.000 1.212 306 W CA 1.421 58.769 57.345 0.005 0.000 1.264 306 W CB -0.503 28.959 29.460 0.003 0.000 1.142 306 W HN 0.182 nan 8.180 nan 0.000 0.512 307 N N -0.291 118.507 118.700 0.163 0.000 2.104 307 N HA -0.182 4.534 4.740 -0.040 0.000 0.190 307 N C 1.419 176.933 175.510 0.006 0.000 1.024 307 N CA 2.308 55.384 53.050 0.043 0.000 0.853 307 N CB -0.409 38.039 38.487 -0.065 0.000 1.008 307 N HN 0.071 nan 8.380 nan 0.000 0.424 308 T N 2.103 116.638 114.554 -0.031 0.000 2.652 308 T HA -0.095 4.231 4.350 -0.040 0.000 0.267 308 T C 2.098 176.811 174.700 0.021 0.000 1.039 308 T CA 1.249 63.360 62.100 0.018 0.000 1.153 308 T CB -0.312 68.632 68.868 0.127 0.000 0.863 308 T HN 0.196 nan 8.240 nan 0.000 0.428 309 L N 1.100 122.326 121.223 0.005 0.000 2.042 309 L HA -0.119 4.196 4.340 -0.040 0.000 0.210 309 L C 2.469 179.396 176.870 0.096 0.000 1.076 309 L CA 1.024 55.870 54.840 0.010 0.000 0.749 309 L CB -0.604 41.404 42.059 -0.085 0.000 0.893 309 L HN 0.210 nan 8.230 nan 0.000 0.432 310 N N -0.680 118.111 118.700 0.153 0.000 2.396 310 N HA -0.093 4.623 4.740 -0.040 0.000 0.180 310 N C 1.692 177.244 175.510 0.069 0.000 1.028 310 N CA 0.871 54.000 53.050 0.132 0.000 0.893 310 N CB -0.019 38.551 38.487 0.139 0.000 0.967 310 N HN 0.147 nan 8.380 nan 0.000 0.440 311 S N -0.625 115.105 115.700 0.050 0.000 2.631 311 S HA 0.212 4.657 4.470 -0.040 0.000 0.217 311 S C 1.085 175.700 174.600 0.027 0.000 0.958 311 S CA 0.342 58.560 58.200 0.031 0.000 0.920 311 S CB 0.085 63.298 63.200 0.022 0.000 0.776 311 S HN 0.530 nan 8.310 nan 0.000 0.517 312 G N 2.216 111.033 108.800 0.028 0.000 2.225 312 G HA2 -0.248 3.688 3.960 -0.040 0.000 0.264 312 G HA3 -0.248 3.688 3.960 -0.040 0.000 0.264 312 G C -0.132 174.775 174.900 0.011 0.000 1.060 312 G CA -0.239 44.872 45.100 0.019 0.000 0.833 312 G HN 0.473 nan 8.290 nan 0.000 0.498 313 R N -1.267 119.237 120.500 0.008 0.000 2.892 313 R HA 0.775 5.090 4.340 -0.040 0.000 0.265 313 R C 0.488 176.770 176.300 -0.031 0.000 1.025 313 R CA -0.506 55.594 56.100 -0.000 0.000 0.982 313 R CB 1.959 32.271 30.300 0.020 0.000 1.185 313 R HN 0.568 nan 8.270 nan 0.000 0.484 314 V N -1.412 118.472 119.914 -0.049 0.000 2.973 314 V HA 0.508 4.604 4.120 -0.040 0.000 0.314 314 V C -0.029 175.960 176.094 -0.176 0.000 1.066 314 V CA -0.817 61.428 62.300 -0.091 0.000 1.021 314 V CB 1.721 33.502 31.823 -0.069 0.000 1.076 314 V HN 0.384 nan 8.190 nan 0.000 0.462 315 V N 4.626 124.393 119.914 -0.245 0.000 2.348 315 V HA 0.356 4.452 4.120 -0.040 0.000 0.270 315 V C -1.943 173.940 176.094 -0.352 0.000 1.037 315 V CA -1.304 60.713 62.300 -0.471 0.000 0.872 315 V CB 0.820 32.365 31.823 -0.464 0.000 1.002 315 V HN 0.953 nan 8.190 nan 0.000 0.464 316 P HA 0.269 nan 4.420 nan 0.000 0.271 316 P C 0.890 178.177 177.300 -0.022 0.000 1.216 316 P CA 0.771 63.778 63.100 -0.154 0.000 0.776 316 P CB 0.950 32.593 31.700 -0.096 0.000 0.881 317 G N 0.401 109.222 108.800 0.036 0.000 2.175 317 G HA2 -0.222 3.713 3.960 -0.040 0.000 0.244 317 G HA3 -0.222 3.713 3.960 -0.040 0.000 0.244 317 G C -0.493 174.293 174.900 -0.189 0.000 0.982 317 G CA -0.234 44.867 45.100 0.003 0.000 0.641 317 G HN 0.488 nan 8.290 nan 0.000 0.527 318 Y N 0.216 120.477 120.300 -0.065 0.000 2.446 318 Y HA 0.586 5.112 4.550 -0.040 0.000 0.345 318 Y C 0.833 176.715 175.900 -0.030 0.000 0.984 318 Y CA 0.175 58.236 58.100 -0.063 0.000 1.058 318 Y CB 2.221 40.606 38.460 -0.124 0.000 1.220 318 Y HN 1.297 nan 8.280 nan 0.000 0.455 319 G N 1.997 110.865 108.800 0.112 0.000 2.699 319 G HA2 0.080 4.016 3.960 -0.040 0.000 0.686 319 G HA3 0.080 4.016 3.960 -0.040 0.000 0.686 319 G C -1.730 173.273 174.900 0.171 0.000 1.301 319 G CA -0.752 44.412 45.100 0.108 0.000 0.816 319 G HN 0.955 nan 8.290 nan 0.000 0.595 320 H N -0.484 118.611 119.070 0.043 0.000 3.060 320 H HA 0.552 5.085 4.556 -0.038 0.000 0.330 320 H C 0.892 176.242 175.328 0.037 0.000 1.305 320 H CA 0.270 56.348 56.048 0.050 0.000 1.209 320 H CB 1.637 31.443 29.762 0.072 0.000 1.913 320 H HN 1.234 nan 8.280 nan 0.000 0.534 321 A N 2.372 125.059 122.820 -0.221 0.000 2.067 321 A HA 0.080 4.376 4.320 -0.040 0.000 0.217 321 A C 1.156 178.796 177.584 0.093 0.000 1.156 321 A CA 1.809 53.806 52.037 -0.065 0.000 0.683 321 A CB 0.104 19.020 19.000 -0.139 0.000 0.808 321 A HN 0.266 nan 8.150 nan 0.000 0.455 322 V N -1.251 118.873 119.914 0.350 0.000 3.103 322 V HA 0.214 4.310 4.120 -0.040 0.000 0.229 322 V C 0.819 177.016 176.094 0.172 0.000 1.304 322 V CA -0.222 62.213 62.300 0.225 0.000 1.298 322 V CB -0.407 31.515 31.823 0.165 0.000 1.093 322 V HN 0.366 nan 8.190 nan 0.000 0.489 323 L N 1.440 122.763 121.223 0.166 0.000 2.485 323 L HA 0.142 4.457 4.340 -0.040 0.000 0.275 323 L C 1.320 178.247 176.870 0.095 0.000 1.207 323 L CA 0.411 55.238 54.840 -0.022 0.000 0.855 323 L CB 0.299 42.212 42.059 -0.243 0.000 1.114 323 L HN 0.208 nan 8.230 nan 0.000 0.485 324 R N 1.743 122.292 120.500 0.083 0.000 2.509 324 R HA 0.304 4.619 4.340 -0.040 0.000 0.297 324 R C -0.476 175.961 176.300 0.227 0.000 0.951 324 R CA -0.028 56.168 56.100 0.160 0.000 1.103 324 R CB 0.526 30.891 30.300 0.108 0.000 1.283 324 R HN 0.491 nan 8.270 nan 0.000 0.534 325 K N 0.125 120.573 120.400 0.081 0.000 2.466 325 K HA 0.346 4.642 4.320 -0.040 0.000 0.260 325 K C -0.446 176.050 176.600 -0.175 0.000 1.011 325 K CA -0.745 55.421 56.287 -0.202 0.000 0.871 325 K CB 1.289 33.644 32.500 -0.241 0.000 1.404 325 K HN -0.283 nan 8.250 nan 0.000 0.450 326 T N 2.220 116.546 114.554 -0.381 0.000 2.822 326 T HA -0.090 4.236 4.350 -0.040 0.000 0.288 326 T C 0.047 174.676 174.700 -0.119 0.000 0.991 326 T CA 0.482 62.481 62.100 -0.169 0.000 1.176 326 T CB -0.151 68.603 68.868 -0.190 0.000 0.951 326 T HN 0.309 nan 8.240 nan 0.000 0.526 327 D N 5.121 125.463 120.400 -0.096 0.000 2.472 327 D HA 0.013 4.629 4.640 -0.040 0.000 0.248 327 D C -1.035 175.243 176.300 -0.036 0.000 1.174 327 D CA -2.003 51.948 54.000 -0.081 0.000 0.883 327 D CB 1.174 41.918 40.800 -0.094 0.000 1.149 327 D HN 0.196 nan 8.370 nan 0.000 0.488 328 P HA -0.135 nan 4.420 nan 0.000 0.219 328 P C 1.157 178.425 177.300 -0.053 0.000 1.146 328 P CA 0.945 64.018 63.100 -0.044 0.000 0.808 328 P CB 0.280 31.946 31.700 -0.056 0.000 0.779 329 R N -1.596 118.854 120.500 -0.083 0.000 2.120 329 R HA -0.152 4.163 4.340 -0.040 0.000 0.234 329 R C 2.505 178.728 176.300 -0.129 0.000 1.123 329 R CA 1.156 57.169 56.100 -0.146 0.000 0.975 329 R CB -0.888 29.258 30.300 -0.256 0.000 0.866 329 R HN 0.246 nan 8.270 nan 0.000 0.446 330 Y N 1.098 121.289 120.300 -0.183 0.000 2.163 330 Y HA -0.172 4.353 4.550 -0.042 0.000 0.288 330 Y C 2.200 177.996 175.900 -0.173 0.000 1.136 330 Y CA 1.729 59.736 58.100 -0.156 0.000 1.147 330 Y CB -0.241 38.125 38.460 -0.157 0.000 0.987 330 Y HN -0.111 nan 8.280 nan 0.000 0.509 331 T N -0.412 114.141 114.554 -0.003 0.000 2.720 331 T HA -0.285 4.040 4.350 -0.040 0.000 0.268 331 T C 2.075 176.684 174.700 -0.151 0.000 1.037 331 T CA 1.508 63.572 62.100 -0.059 0.000 1.144 331 T CB -1.098 67.777 68.868 0.011 0.000 0.864 331 T HN 0.655 nan 8.240 nan 0.000 0.444 332 C N 1.372 120.591 119.300 -0.136 0.000 2.425 332 C HA -0.089 4.347 4.460 -0.040 0.000 0.277 332 C C 2.711 177.591 174.990 -0.183 0.000 1.280 332 C CA 0.963 59.909 59.018 -0.119 0.000 1.744 332 C CB -1.225 26.468 27.740 -0.080 0.000 1.989 332 C HN 0.558 nan 8.230 nan 0.000 0.491 333 Q N -0.219 119.376 119.800 -0.341 0.000 2.079 333 Q HA -0.177 4.139 4.340 -0.040 0.000 0.200 333 Q C 2.509 178.102 176.000 -0.679 0.000 0.974 333 Q CA 1.578 57.090 55.803 -0.484 0.000 0.840 333 Q CB -0.335 28.065 28.738 -0.562 0.000 0.898 333 Q HN 0.691 nan 8.270 nan 0.000 0.430 334 R N 1.279 121.224 120.500 -0.925 0.000 2.096 334 R HA -0.230 4.086 4.340 -0.040 0.000 0.240 334 R C 2.260 178.417 176.300 -0.238 0.000 1.139 334 R CA 1.955 57.708 56.100 -0.579 0.000 0.952 334 R CB -0.186 29.945 30.300 -0.280 0.000 0.854 334 R HN 0.395 nan 8.270 nan 0.000 0.436 335 E N -0.505 119.597 120.200 -0.164 0.000 2.110 335 E HA -0.248 4.078 4.350 -0.040 0.000 0.193 335 E C 1.886 178.428 176.600 -0.097 0.000 0.988 335 E CA 1.236 57.579 56.400 -0.094 0.000 0.804 335 E CB -0.552 29.115 29.700 -0.056 0.000 0.745 335 E HN 0.447 nan 8.360 nan 0.000 0.458 336 F N 1.960 121.802 119.950 -0.180 0.000 2.134 336 F HA -0.081 4.423 4.527 -0.038 0.000 0.299 336 F C 2.409 178.129 175.800 -0.133 0.000 1.097 336 F CA 1.716 59.673 58.000 -0.072 0.000 1.264 336 F CB -0.423 38.538 39.000 -0.066 0.000 1.001 336 F HN 0.144 nan 8.300 nan 0.000 0.479 337 A N 0.497 123.257 122.820 -0.100 0.000 1.877 337 A HA -0.138 4.158 4.320 -0.040 0.000 0.216 337 A C 2.265 179.500 177.584 -0.582 0.000 1.186 337 A CA 1.735 53.489 52.037 -0.472 0.000 0.620 337 A CB -1.227 17.130 19.000 -1.072 0.000 0.822 337 A HN 0.471 nan 8.150 nan 0.000 0.443 338 L N -0.701 120.274 121.223 -0.414 0.000 2.127 338 L HA -0.206 4.110 4.340 -0.040 0.000 0.211 338 L C 2.348 179.060 176.870 -0.263 0.000 1.089 338 L CA 1.241 55.956 54.840 -0.209 0.000 0.757 338 L CB -0.332 41.697 42.059 -0.049 0.000 0.899 338 L HN 0.243 nan 8.230 nan 0.000 0.434 339 K N -1.149 119.002 120.400 -0.415 0.000 2.116 339 K HA -0.016 4.280 4.320 -0.040 0.000 0.203 339 K C 1.870 178.003 176.600 -0.779 0.000 1.052 339 K CA 1.284 57.194 56.287 -0.627 0.000 0.952 339 K CB -0.384 31.602 32.500 -0.857 0.000 0.729 339 K HN 0.439 nan 8.250 nan 0.000 0.446 340 H N -0.435 118.389 119.070 -0.411 0.000 2.681 340 H HA 0.238 4.770 4.556 -0.040 0.000 0.268 340 H C 0.736 175.862 175.328 -0.336 0.000 0.967 340 H CA 0.423 56.267 56.048 -0.340 0.000 1.233 340 H CB 0.643 30.158 29.762 -0.411 0.000 1.445 340 H HN 0.041 nan 8.280 nan 0.000 0.494 341 L N -1.783 119.227 121.223 -0.356 0.000 2.928 341 L HA 0.409 4.725 4.340 -0.040 0.000 0.318 341 L C -2.471 174.232 176.870 -0.277 0.000 1.305 341 L CA -1.386 53.145 54.840 -0.514 0.000 0.756 341 L CB 1.294 42.578 42.059 -1.291 0.000 1.155 341 L HN -0.270 nan 8.230 nan 0.000 0.561 342 P HA -0.082 nan 4.420 nan 0.000 0.218 342 P C 1.012 178.475 177.300 0.273 0.000 1.148 342 P CA 1.268 64.439 63.100 0.119 0.000 0.822 342 P CB 0.240 31.980 31.700 0.068 0.000 0.784 343 S N -1.337 114.450 115.700 0.146 0.000 2.577 343 S HA 0.018 4.464 4.470 -0.040 0.000 0.219 343 S C 0.631 175.330 174.600 0.165 0.000 0.962 343 S CA -0.402 57.886 58.200 0.146 0.000 0.921 343 S CB -0.682 62.575 63.200 0.095 0.000 0.789 343 S HN 0.252 nan 8.310 nan 0.000 0.497 344 D N 2.812 123.335 120.400 0.205 0.000 2.425 344 D HA 0.042 4.657 4.640 -0.040 0.000 0.247 344 D C -1.722 174.695 176.300 0.196 0.000 1.147 344 D CA -1.495 52.635 54.000 0.216 0.000 0.879 344 D CB 1.498 42.431 40.800 0.222 0.000 1.179 344 D HN 0.017 nan 8.370 nan 0.000 0.456 345 P HA -0.123 nan 4.420 nan 0.000 0.218 345 P C 1.558 178.902 177.300 0.074 0.000 1.149 345 P CA 0.939 64.087 63.100 0.079 0.000 0.817 345 P CB 0.185 31.919 31.700 0.058 0.000 0.785 346 M N -1.928 117.745 119.600 0.122 0.000 2.156 346 M HA -0.070 4.385 4.480 -0.040 0.000 0.264 346 M C 1.955 178.342 176.300 0.145 0.000 1.067 346 M CA 1.458 56.833 55.300 0.124 0.000 1.131 346 M CB -0.602 32.092 32.600 0.156 0.000 1.368 346 M HN -0.219 nan 8.290 nan 0.000 0.416 347 F N 1.013 120.994 119.950 0.052 0.000 2.102 347 F HA -0.196 4.306 4.527 -0.041 0.000 0.298 347 F C 1.830 177.656 175.800 0.043 0.000 1.105 347 F CA 1.793 59.815 58.000 0.036 0.000 1.239 347 F CB -0.564 38.462 39.000 0.043 0.000 0.991 347 F HN -0.010 nan 8.300 nan 0.000 0.474 348 K N -0.022 120.225 120.400 -0.256 0.000 2.063 348 K HA -0.192 4.104 4.320 -0.040 0.000 0.208 348 K C 1.988 178.467 176.600 -0.201 0.000 1.048 348 K CA 1.661 57.744 56.287 -0.340 0.000 0.928 348 K CB -0.633 31.783 32.500 -0.140 0.000 0.713 348 K HN 0.303 nan 8.250 nan 0.000 0.442 349 L N 0.632 121.805 121.223 -0.083 0.000 2.027 349 L HA -0.138 4.178 4.340 -0.040 0.000 0.206 349 L C 1.943 178.822 176.870 0.015 0.000 1.074 349 L CA 1.497 56.323 54.840 -0.023 0.000 0.745 349 L CB -0.397 41.665 42.059 0.006 0.000 0.898 349 L HN -0.071 nan 8.230 nan 0.000 0.433 350 V N 0.152 120.072 119.914 0.009 0.000 2.392 350 V HA -0.320 3.776 4.120 -0.040 0.000 0.249 350 V C 2.789 178.928 176.094 0.075 0.000 1.059 350 V CA 1.664 63.996 62.300 0.055 0.000 1.051 350 V CB -1.305 30.490 31.823 -0.047 0.000 0.658 350 V HN 0.620 nan 8.190 nan 0.000 0.455 351 A N -1.121 121.638 122.820 -0.102 0.000 1.930 351 A HA -0.285 4.011 4.320 -0.040 0.000 0.217 351 A C 2.239 179.885 177.584 0.104 0.000 1.175 351 A CA 1.957 53.981 52.037 -0.022 0.000 0.627 351 A CB -0.488 18.324 19.000 -0.313 0.000 0.815 351 A HN 0.591 nan 8.150 nan 0.000 0.443 352 Q N -0.477 119.343 119.800 0.033 0.000 2.119 352 Q HA -0.078 4.238 4.340 -0.040 0.000 0.201 352 Q C 1.911 177.985 176.000 0.123 0.000 0.972 352 Q CA 1.212 57.051 55.803 0.059 0.000 0.847 352 Q CB -0.206 28.542 28.738 0.017 0.000 0.903 352 Q HN 0.690 nan 8.270 nan 0.000 0.433 353 L N -0.257 121.070 121.223 0.173 0.000 2.191 353 L HA -0.191 4.125 4.340 -0.040 0.000 0.212 353 L C 2.289 179.336 176.870 0.295 0.000 1.103 353 L CA 0.780 55.746 54.840 0.210 0.000 0.769 353 L CB -0.506 41.722 42.059 0.282 0.000 0.908 353 L HN 0.349 nan 8.230 nan 0.000 0.438 354 Y N 1.378 121.818 120.300 0.233 0.000 2.274 354 Y HA -0.236 4.290 4.550 -0.039 0.000 0.290 354 Y C 2.294 178.316 175.900 0.203 0.000 1.145 354 Y CA 1.307 59.580 58.100 0.287 0.000 1.203 354 Y CB -0.223 38.442 38.460 0.342 0.000 0.984 354 Y HN 0.101 nan 8.280 nan 0.000 0.533 355 K N -0.730 119.735 120.400 0.110 0.000 2.296 355 K HA 0.011 4.307 4.320 -0.040 0.000 0.200 355 K C 1.821 178.421 176.600 0.001 0.000 1.048 355 K CA 1.354 57.635 56.287 -0.010 0.000 0.966 355 K CB 0.193 32.699 32.500 0.010 0.000 0.754 355 K HN 0.340 nan 8.250 nan 0.000 0.466 356 I N -0.496 120.089 120.570 0.025 0.000 2.899 356 I HA -0.133 4.013 4.170 -0.040 0.000 0.257 356 I C 2.014 178.073 176.117 -0.096 0.000 1.115 356 I CA 0.232 61.522 61.300 -0.017 0.000 1.451 356 I CB -0.175 37.832 38.000 0.012 0.000 1.251 356 I HN -0.193 nan 8.210 nan 0.000 0.456 357 V N 2.313 122.131 119.914 -0.159 0.000 2.250 357 V HA -0.215 3.881 4.120 -0.040 0.000 0.250 357 V C -0.367 175.503 176.094 -0.373 0.000 1.060 357 V CA 2.430 64.490 62.300 -0.399 0.000 1.030 357 V CB -2.254 29.020 31.823 -0.914 0.000 0.643 357 V HN 0.293 nan 8.190 nan 0.000 0.445 358 P HA -0.139 nan 4.420 nan 0.000 0.216 358 P C 1.154 178.262 177.300 -0.319 0.000 1.150 358 P CA 1.827 64.731 63.100 -0.327 0.000 0.837 358 P CB -0.271 31.207 31.700 -0.370 0.000 0.786 359 N N -0.990 117.585 118.700 -0.209 0.000 2.142 359 N HA -0.092 4.624 4.740 -0.040 0.000 0.186 359 N C 1.574 177.008 175.510 -0.126 0.000 1.023 359 N CA 0.799 53.767 53.050 -0.138 0.000 0.852 359 N CB -0.804 37.644 38.487 -0.065 0.000 0.998 359 N HN -0.075 nan 8.380 nan 0.000 0.424 360 V N 1.365 121.171 119.914 -0.181 0.000 2.358 360 V HA -0.165 3.931 4.120 -0.040 0.000 0.246 360 V C 2.147 178.055 176.094 -0.311 0.000 1.047 360 V CA 1.340 63.489 62.300 -0.251 0.000 1.035 360 V CB -0.611 30.936 31.823 -0.459 0.000 0.658 360 V HN 0.311 nan 8.190 nan 0.000 0.452 361 L N -0.858 120.170 121.223 -0.326 0.000 2.079 361 L HA -0.208 4.108 4.340 -0.040 0.000 0.210 361 L C 2.423 179.183 176.870 -0.183 0.000 1.081 361 L CA 1.473 56.145 54.840 -0.280 0.000 0.752 361 L CB -0.500 41.398 42.059 -0.268 0.000 0.896 361 L HN 0.308 nan 8.230 nan 0.000 0.433 362 L N -0.230 120.886 121.223 -0.179 0.000 2.056 362 L HA -0.227 4.089 4.340 -0.040 0.000 0.207 362 L C 2.725 179.573 176.870 -0.037 0.000 1.078 362 L CA 1.488 56.256 54.840 -0.121 0.000 0.749 362 L CB -0.367 41.608 42.059 -0.139 0.000 0.901 362 L HN 0.359 nan 8.230 nan 0.000 0.433 363 E N -0.239 119.963 120.200 0.002 0.000 2.106 363 E HA -0.306 4.019 4.350 -0.040 0.000 0.192 363 E C 2.131 178.839 176.600 0.180 0.000 0.984 363 E CA 1.213 57.681 56.400 0.114 0.000 0.806 363 E CB -0.152 29.670 29.700 0.203 0.000 0.750 363 E HN 0.492 nan 8.360 nan 0.000 0.458 364 Q N 0.131 120.024 119.800 0.154 0.000 2.170 364 Q HA -0.112 4.204 4.340 -0.040 0.000 0.203 364 Q C 1.127 177.182 176.000 0.093 0.000 0.976 364 Q CA 1.375 57.299 55.803 0.202 0.000 0.858 364 Q CB -0.237 28.509 28.738 0.015 0.000 0.907 364 Q HN 0.551 nan 8.270 nan 0.000 0.433 365 G N 0.626 109.443 108.800 0.027 0.000 2.160 365 G HA2 -0.311 3.625 3.960 -0.040 0.000 0.251 365 G HA3 -0.311 3.625 3.960 -0.040 0.000 0.251 365 G C 0.622 175.522 174.900 0.000 0.000 1.008 365 G CA 0.847 45.953 45.100 0.010 0.000 0.724 365 G HN 0.389 nan 8.290 nan 0.000 0.514 366 K N -0.419 119.972 120.400 -0.014 0.000 2.286 366 K HA 0.509 4.805 4.320 -0.040 0.000 0.203 366 K C 1.718 178.303 176.600 -0.025 0.000 1.078 366 K CA 0.496 56.774 56.287 -0.013 0.000 0.957 366 K CB 0.313 32.807 32.500 -0.010 0.000 1.018 366 K HN 0.554 nan 8.250 nan 0.000 0.484 367 A N 2.238 125.030 122.820 -0.046 0.000 2.511 367 A HA 0.014 4.310 4.320 -0.040 0.000 0.242 367 A C 0.738 178.302 177.584 -0.033 0.000 1.069 367 A CA 0.205 52.216 52.037 -0.043 0.000 0.763 367 A CB 0.359 19.319 19.000 -0.066 0.000 1.001 367 A HN 0.157 nan 8.150 nan 0.000 0.498 368 K N 0.947 121.343 120.400 -0.008 0.000 2.116 368 K HA -0.064 4.231 4.320 -0.040 0.000 0.203 368 K C 0.201 176.813 176.600 0.021 0.000 1.052 368 K CA 0.871 57.164 56.287 0.010 0.000 0.952 368 K CB -0.029 32.487 32.500 0.027 0.000 0.729 368 K HN 0.709 nan 8.250 nan 0.000 0.446 369 N N 1.398 120.115 118.700 0.029 0.000 2.518 369 N HA 0.105 4.821 4.740 -0.040 0.000 0.254 369 N C -2.331 173.145 175.510 -0.057 0.000 0.979 369 N CA -2.160 50.927 53.050 0.061 0.000 0.930 369 N CB 1.583 40.167 38.487 0.162 0.000 1.152 369 N HN -0.174 nan 8.380 nan 0.000 0.505 370 P HA 0.158 nan 4.420 nan 0.000 0.261 370 P C -0.526 176.566 177.300 -0.345 0.000 1.268 370 P CA -0.001 62.859 63.100 -0.400 0.000 0.833 370 P CB -0.085 31.241 31.700 -0.623 0.000 1.231 371 W N 2.382 123.757 121.300 0.126 0.000 2.283 371 W HA 0.372 5.006 4.660 -0.042 0.000 0.341 371 W C -1.903 174.540 176.519 -0.128 0.000 1.206 371 W CA -2.532 54.865 57.345 0.086 0.000 1.294 371 W CB -0.421 29.054 29.460 0.025 0.000 1.154 371 W HN -0.175 nan 8.180 nan 0.000 0.613 372 P HA 0.099 nan 4.420 nan 0.000 0.276 372 P C -0.901 176.110 177.300 -0.481 0.000 1.244 372 P CA -0.340 62.196 63.100 -0.941 0.000 0.801 372 P CB 0.873 31.587 31.700 -1.644 0.000 1.006 373 N N -0.642 117.851 118.700 -0.344 0.000 2.531 373 N HA 0.180 4.896 4.740 -0.040 0.000 0.290 373 N C 0.922 176.419 175.510 -0.021 0.000 1.257 373 N CA -1.015 51.978 53.050 -0.095 0.000 0.863 373 N CB -0.192 38.345 38.487 0.084 0.000 1.320 373 N HN 0.033 nan 8.380 nan 0.000 0.538 374 V N 0.001 119.906 119.914 -0.015 0.000 2.313 374 V HA -0.310 3.786 4.120 -0.040 0.000 0.253 374 V C 0.930 177.053 176.094 0.049 0.000 1.070 374 V CA 2.410 64.680 62.300 -0.049 0.000 1.057 374 V CB -0.767 30.883 31.823 -0.289 0.000 0.653 374 V HN 0.676 nan 8.190 nan 0.000 0.450 375 D N 0.019 120.474 120.400 0.091 0.000 2.263 375 D HA -0.076 4.540 4.640 -0.040 0.000 0.208 375 D C 2.064 178.461 176.300 0.163 0.000 0.971 375 D CA 1.360 55.453 54.000 0.156 0.000 0.867 375 D CB -0.204 40.716 40.800 0.200 0.000 0.929 375 D HN 0.611 nan 8.370 nan 0.000 0.492 376 A N -0.237 122.664 122.820 0.136 0.000 2.119 376 A HA -0.160 4.136 4.320 -0.040 0.000 0.217 376 A C 1.841 179.565 177.584 0.233 0.000 1.153 376 A CA 1.103 53.236 52.037 0.160 0.000 0.692 376 A CB -0.258 18.727 19.000 -0.025 0.000 0.799 376 A HN 0.215 nan 8.150 nan 0.000 0.458 377 H N -0.953 118.212 119.070 0.157 0.000 2.986 377 H HA 0.116 4.647 4.556 -0.041 0.000 0.267 377 H C 2.173 177.510 175.328 0.016 0.000 1.072 377 H CA 0.997 57.061 56.048 0.026 0.000 1.202 377 H CB 0.432 30.015 29.762 -0.297 0.000 1.535 377 H HN 0.601 nan 8.280 nan 0.000 0.522 378 S N -0.865 114.947 115.700 0.186 0.000 2.357 378 S HA -0.054 4.392 4.470 -0.040 0.000 0.221 378 S C 2.377 177.034 174.600 0.095 0.000 1.031 378 S CA 1.058 59.333 58.200 0.125 0.000 0.982 378 S CB -0.813 62.435 63.200 0.081 0.000 0.853 378 S HN 0.328 nan 8.310 nan 0.000 0.458 379 G N 1.229 110.094 108.800 0.109 0.000 2.442 379 G HA2 -0.130 3.805 3.960 -0.040 0.000 0.219 379 G HA3 -0.130 3.805 3.960 -0.040 0.000 0.219 379 G C 1.478 176.441 174.900 0.105 0.000 1.141 379 G CA 0.892 46.005 45.100 0.021 0.000 0.763 379 G HN 0.447 nan 8.290 nan 0.000 0.554 380 V N 0.853 120.876 119.914 0.182 0.000 2.392 380 V HA -0.148 3.948 4.120 -0.040 0.000 0.249 380 V C 2.944 179.154 176.094 0.193 0.000 1.059 380 V CA 1.646 64.067 62.300 0.202 0.000 1.051 380 V CB -0.260 31.680 31.823 0.195 0.000 0.658 380 V HN 0.406 nan 8.190 nan 0.000 0.455 381 L N -1.107 120.218 121.223 0.171 0.000 2.017 381 L HA -0.187 4.129 4.340 -0.040 0.000 0.208 381 L C 2.392 179.411 176.870 0.249 0.000 1.073 381 L CA 1.523 56.469 54.840 0.177 0.000 0.745 381 L CB -0.691 41.411 42.059 0.071 0.000 0.894 381 L HN 0.292 nan 8.230 nan 0.000 0.432 382 L N -0.294 120.989 121.223 0.101 0.000 1.989 382 L HA -0.245 4.070 4.340 -0.040 0.000 0.211 382 L C 2.884 179.834 176.870 0.134 0.000 1.071 382 L CA 1.411 56.286 54.840 0.058 0.000 0.749 382 L CB -0.870 40.970 42.059 -0.366 0.000 0.890 382 L HN 0.412 nan 8.230 nan 0.000 0.431 383 Q N 0.255 120.152 119.800 0.161 0.000 2.133 383 Q HA -0.322 3.994 4.340 -0.040 0.000 0.208 383 Q C 2.260 178.330 176.000 0.117 0.000 0.991 383 Q CA 2.297 58.215 55.803 0.190 0.000 0.867 383 Q CB -0.761 28.112 28.738 0.226 0.000 0.911 383 Q HN 0.567 nan 8.270 nan 0.000 0.417 384 Y N 0.515 120.802 120.300 -0.023 0.000 2.165 384 Y HA -0.256 4.269 4.550 -0.041 0.000 0.286 384 Y C 1.383 177.096 175.900 -0.312 0.000 1.155 384 Y CA 1.939 59.929 58.100 -0.184 0.000 1.164 384 Y CB -0.571 37.696 38.460 -0.322 0.000 0.978 384 Y HN 0.166 nan 8.280 nan 0.000 0.513 385 Y N -0.187 120.113 120.300 0.002 0.000 2.529 385 Y HA 0.242 4.767 4.550 -0.041 0.000 0.290 385 Y C 1.933 177.689 175.900 -0.239 0.000 1.177 385 Y CA 0.563 58.562 58.100 -0.168 0.000 1.305 385 Y CB 0.003 38.395 38.460 -0.114 0.000 1.047 385 Y HN 0.284 nan 8.280 nan 0.000 0.522 386 G N -0.109 108.654 108.800 -0.062 0.000 2.195 386 G HA2 -0.304 3.632 3.960 -0.040 0.000 0.224 386 G HA3 -0.304 3.632 3.960 -0.040 0.000 0.224 386 G C 0.491 175.448 174.900 0.095 0.000 0.990 386 G CA -0.028 45.085 45.100 0.021 0.000 0.639 386 G HN 0.292 nan 8.290 nan 0.000 0.514 387 M N 3.525 123.133 119.600 0.013 0.000 2.974 387 M HA 0.384 4.840 4.480 -0.040 0.000 0.301 387 M C 1.670 178.116 176.300 0.244 0.000 1.409 387 M CA 0.823 56.189 55.300 0.110 0.000 1.515 387 M CB -0.040 32.516 32.600 -0.074 0.000 1.163 387 M HN 0.293 nan 8.290 nan 0.000 0.520 388 T N -1.065 113.576 114.554 0.146 0.000 3.107 388 T HA 0.161 4.487 4.350 -0.040 0.000 0.249 388 T C 0.204 174.890 174.700 -0.024 0.000 1.096 388 T CA -0.001 62.161 62.100 0.104 0.000 1.012 388 T CB -0.259 68.627 68.868 0.030 0.000 0.977 388 T HN 0.575 nan 8.240 nan 0.000 0.527 389 E N 3.118 123.264 120.200 -0.089 0.000 1.791 389 E HA 0.169 4.495 4.350 -0.040 0.000 0.263 389 E C 1.574 177.940 176.600 -0.389 0.000 1.213 389 E CA -0.288 55.914 56.400 -0.330 0.000 0.991 389 E CB 0.376 29.592 29.700 -0.806 0.000 1.068 389 E HN 0.491 nan 8.360 nan 0.000 0.417 390 M N 0.803 120.078 119.600 -0.543 0.000 2.358 390 M HA -0.132 4.323 4.480 -0.040 0.000 0.264 390 M C 0.293 176.297 176.300 -0.493 0.000 1.064 390 M CA 1.658 56.372 55.300 -0.978 0.000 1.093 390 M CB -0.245 31.998 32.600 -0.594 0.000 1.401 390 M HN 0.281 nan 8.290 nan 0.000 0.440 391 N N -0.425 118.167 118.700 -0.180 0.000 2.521 391 N HA -0.093 4.623 4.740 -0.040 0.000 0.188 391 N C 1.034 176.553 175.510 0.016 0.000 1.146 391 N CA 0.516 53.533 53.050 -0.055 0.000 0.893 391 N CB -0.032 38.390 38.487 -0.108 0.000 0.975 391 N HN 0.456 nan 8.380 nan 0.000 0.451 392 Y N -0.149 120.141 120.300 -0.016 0.000 2.478 392 Y HA 0.050 4.579 4.550 -0.035 0.000 0.261 392 Y C 1.243 177.337 175.900 0.324 0.000 1.127 392 Y CA 0.111 58.329 58.100 0.197 0.000 1.288 392 Y CB 0.075 38.755 38.460 0.368 0.000 1.084 392 Y HN 0.003 nan 8.280 nan 0.000 0.530 393 Y N 0.180 120.574 120.300 0.156 0.000 2.207 393 Y HA -0.240 4.284 4.550 -0.043 0.000 0.287 393 Y C 2.502 178.448 175.900 0.077 0.000 1.156 393 Y CA 1.482 59.648 58.100 0.111 0.000 1.182 393 Y CB -1.533 37.029 38.460 0.170 0.000 0.979 393 Y HN 0.087 nan 8.280 nan 0.000 0.521 394 T N -0.469 114.243 114.554 0.263 0.000 2.881 394 T HA -0.101 4.225 4.350 -0.040 0.000 0.270 394 T C 2.265 177.020 174.700 0.093 0.000 1.068 394 T CA 1.074 63.297 62.100 0.206 0.000 1.131 394 T CB -0.609 68.350 68.868 0.152 0.000 0.871 394 T HN 0.129 nan 8.240 nan 0.000 0.479 395 V N 1.576 121.441 119.914 -0.082 0.000 2.407 395 V HA -0.126 3.969 4.120 -0.040 0.000 0.248 395 V C 2.433 178.494 176.094 -0.055 0.000 1.055 395 V CA 1.406 63.597 62.300 -0.182 0.000 1.049 395 V CB -0.635 30.811 31.823 -0.628 0.000 0.662 395 V HN 0.486 nan 8.190 nan 0.000 0.455 396 L N -1.507 119.676 121.223 -0.068 0.000 2.083 396 L HA -0.164 4.151 4.340 -0.040 0.000 0.209 396 L C 2.418 179.420 176.870 0.220 0.000 1.083 396 L CA 1.508 56.342 54.840 -0.010 0.000 0.752 396 L CB -0.644 41.173 42.059 -0.403 0.000 0.899 396 L HN 0.318 nan 8.230 nan 0.000 0.433 397 F N 1.284 121.297 119.950 0.106 0.000 2.134 397 F HA -0.085 4.429 4.527 -0.022 0.000 0.299 397 F C 2.249 178.135 175.800 0.144 0.000 1.097 397 F CA 1.152 59.227 58.000 0.125 0.000 1.264 397 F CB -0.991 38.049 39.000 0.066 0.000 1.001 397 F HN -0.023 nan 8.300 nan 0.000 0.479 398 G N 0.082 109.059 108.800 0.295 0.000 2.459 398 G HA2 -0.240 3.695 3.960 -0.040 0.000 0.217 398 G HA3 -0.240 3.695 3.960 -0.040 0.000 0.217 398 G C 1.921 177.053 174.900 0.386 0.000 1.183 398 G CA 1.413 46.651 45.100 0.230 0.000 0.776 398 G HN 0.306 nan 8.290 nan 0.000 0.552 399 V N 0.810 120.888 119.914 0.273 0.000 2.324 399 V HA -0.231 3.865 4.120 -0.040 0.000 0.250 399 V C 3.057 179.328 176.094 0.296 0.000 1.060 399 V CA 2.424 64.841 62.300 0.195 0.000 1.042 399 V CB -0.608 31.214 31.823 -0.001 0.000 0.650 399 V HN 0.507 nan 8.190 nan 0.000 0.450 400 S N -0.362 115.555 115.700 0.362 0.000 2.355 400 S HA -0.240 4.206 4.470 -0.040 0.000 0.222 400 S C 2.163 176.991 174.600 0.380 0.000 1.031 400 S CA 1.696 60.134 58.200 0.397 0.000 0.993 400 S CB -0.319 63.135 63.200 0.423 0.000 0.859 400 S HN 0.472 nan 8.310 nan 0.000 0.453 401 R N 1.575 122.349 120.500 0.457 0.000 2.193 401 R HA 0.153 4.468 4.340 -0.040 0.000 0.229 401 R C 2.098 178.654 176.300 0.426 0.000 1.110 401 R CA 1.496 57.868 56.100 0.453 0.000 0.988 401 R CB -1.208 29.344 30.300 0.419 0.000 0.871 401 R HN 0.442 nan 8.270 nan 0.000 0.458 402 A N 0.514 123.561 122.820 0.378 0.000 1.940 402 A HA -0.153 4.142 4.320 -0.040 0.000 0.219 402 A C 2.167 179.781 177.584 0.050 0.000 1.176 402 A CA 1.595 53.669 52.037 0.061 0.000 0.631 402 A CB -0.612 18.137 19.000 -0.419 0.000 0.814 402 A HN 0.368 nan 8.150 nan 0.000 0.446 403 L N -0.990 120.290 121.223 0.094 0.000 2.012 403 L HA -0.191 4.125 4.340 -0.040 0.000 0.210 403 L C 2.821 179.878 176.870 0.311 0.000 1.073 403 L CA 1.444 56.388 54.840 0.174 0.000 0.748 403 L CB -0.897 41.273 42.059 0.186 0.000 0.891 403 L HN 0.511 nan 8.230 nan 0.000 0.431 404 G N -0.301 108.673 108.800 0.292 0.000 2.395 404 G HA2 -0.146 3.790 3.960 -0.040 0.000 0.214 404 G HA3 -0.146 3.790 3.960 -0.040 0.000 0.214 404 G C 1.645 176.749 174.900 0.340 0.000 1.177 404 G CA 0.848 46.137 45.100 0.316 0.000 0.794 404 G HN 0.312 nan 8.290 nan 0.000 0.532 405 V N -0.365 119.772 119.914 0.371 0.000 2.490 405 V HA -0.010 4.086 4.120 -0.040 0.000 0.250 405 V C 2.652 178.909 176.094 0.272 0.000 1.061 405 V CA 1.543 64.074 62.300 0.385 0.000 1.064 405 V CB -0.547 31.521 31.823 0.410 0.000 0.670 405 V HN 0.291 nan 8.190 nan 0.000 0.461 406 L N 0.611 121.958 121.223 0.206 0.000 2.156 406 L HA 0.109 4.425 4.340 -0.040 0.000 0.208 406 L C 3.022 180.000 176.870 0.180 0.000 1.095 406 L CA 1.255 56.178 54.840 0.137 0.000 0.770 406 L CB -0.865 41.199 42.059 0.008 0.000 0.914 406 L HN 0.398 nan 8.230 nan 0.000 0.439 407 A N -0.018 122.936 122.820 0.224 0.000 1.902 407 A HA -0.278 4.017 4.320 -0.040 0.000 0.217 407 A C 2.243 179.907 177.584 0.133 0.000 1.181 407 A CA 1.960 54.069 52.037 0.120 0.000 0.623 407 A CB -0.477 18.505 19.000 -0.031 0.000 0.818 407 A HN 0.399 nan 8.150 nan 0.000 0.443 408 Q N -0.681 119.168 119.800 0.082 0.000 2.123 408 Q HA -0.081 4.234 4.340 -0.040 0.000 0.199 408 Q C 1.804 177.863 176.000 0.099 0.000 0.966 408 Q CA 1.528 57.327 55.803 -0.007 0.000 0.845 408 Q CB -0.544 27.945 28.738 -0.415 0.000 0.907 408 Q HN 0.453 nan 8.270 nan 0.000 0.439 409 L N 0.076 121.372 121.223 0.122 0.000 2.043 409 L HA -0.146 4.170 4.340 -0.040 0.000 0.212 409 L C 2.039 178.937 176.870 0.048 0.000 1.075 409 L CA 1.715 56.613 54.840 0.096 0.000 0.752 409 L CB -0.542 41.565 42.059 0.080 0.000 0.891 409 L HN 0.399 nan 8.230 nan 0.000 0.432 410 I N -2.134 118.464 120.570 0.047 0.000 2.163 410 I HA -0.345 3.801 4.170 -0.040 0.000 0.243 410 I C 2.162 178.209 176.117 -0.116 0.000 1.085 410 I CA 1.816 63.117 61.300 0.002 0.000 1.347 410 I CB -0.420 37.563 38.000 -0.029 0.000 1.044 410 I HN 0.349 nan 8.210 nan 0.000 0.408 411 W N 0.679 121.916 121.300 -0.104 0.000 2.363 411 W HA -0.187 4.446 4.660 -0.045 0.000 0.296 411 W C 2.907 179.208 176.519 -0.364 0.000 1.212 411 W CA 1.157 58.367 57.345 -0.226 0.000 1.260 411 W CB -0.513 28.804 29.460 -0.237 0.000 1.131 411 W HN -0.026 nan 8.180 nan 0.000 0.530 412 S N 0.029 115.662 115.700 -0.113 0.000 2.370 412 S HA -0.183 4.263 4.470 -0.040 0.000 0.226 412 S C 1.833 176.281 174.600 -0.254 0.000 1.033 412 S CA 1.160 59.134 58.200 -0.378 0.000 1.011 412 S CB -0.279 62.922 63.200 0.002 0.000 0.852 412 S HN 0.188 nan 8.310 nan 0.000 0.457 413 R N 1.241 121.715 120.500 -0.042 0.000 2.093 413 R HA 0.226 4.542 4.340 -0.040 0.000 0.224 413 R C 2.481 178.860 176.300 0.131 0.000 1.101 413 R CA 1.060 57.225 56.100 0.109 0.000 0.979 413 R CB -1.144 29.274 30.300 0.196 0.000 0.877 413 R HN 0.437 nan 8.270 nan 0.000 0.441 414 A N 1.323 124.160 122.820 0.029 0.000 1.902 414 A HA -0.086 4.209 4.320 -0.040 0.000 0.217 414 A C 2.156 179.713 177.584 -0.045 0.000 1.181 414 A CA 1.130 53.120 52.037 -0.077 0.000 0.623 414 A CB -0.516 18.177 19.000 -0.512 0.000 0.818 414 A HN 0.204 nan 8.150 nan 0.000 0.443 415 L N -0.893 120.272 121.223 -0.096 0.000 2.599 415 L HA 0.168 4.484 4.340 -0.040 0.000 0.230 415 L C 1.529 178.424 176.870 0.042 0.000 1.141 415 L CA 0.411 55.213 54.840 -0.065 0.000 0.877 415 L CB -0.445 41.485 42.059 -0.214 0.000 1.009 415 L HN 0.581 nan 8.230 nan 0.000 0.447 416 G N -0.031 108.802 108.800 0.055 0.000 2.246 416 G HA2 -0.287 3.649 3.960 -0.040 0.000 0.273 416 G HA3 -0.287 3.649 3.960 -0.040 0.000 0.273 416 G C 0.053 175.136 174.900 0.305 0.000 1.055 416 G CA -0.472 44.732 45.100 0.173 0.000 0.851 416 G HN 0.079 nan 8.290 nan 0.000 0.500 417 F N 1.107 121.139 119.950 0.137 0.000 2.578 417 F HA 0.314 4.812 4.527 -0.047 0.000 0.376 417 F C -0.196 175.661 175.800 0.095 0.000 1.085 417 F CA -1.954 56.114 58.000 0.114 0.000 1.260 417 F CB 0.074 39.142 39.000 0.113 0.000 1.095 417 F HN 0.135 nan 8.300 nan 0.000 0.573 418 P HA 0.232 nan 4.420 nan 0.000 0.293 418 P C -0.632 176.742 177.300 0.123 0.000 1.304 418 P CA -0.738 62.464 63.100 0.171 0.000 0.767 418 P CB 0.974 32.750 31.700 0.126 0.000 1.247 419 L N 0.269 121.550 121.223 0.097 0.000 2.578 419 L HA -0.034 4.281 4.340 -0.040 0.000 0.279 419 L C 0.654 177.562 176.870 0.063 0.000 1.227 419 L CA 0.540 55.421 54.840 0.068 0.000 0.900 419 L CB -0.469 41.626 42.059 0.060 0.000 1.144 419 L HN 0.389 nan 8.230 nan 0.000 0.496 420 E N 5.772 126.008 120.200 0.061 0.000 2.129 420 E HA 0.202 4.528 4.350 -0.040 0.000 0.283 420 E C -0.693 175.949 176.600 0.069 0.000 1.080 420 E CA -0.518 55.934 56.400 0.086 0.000 0.867 420 E CB 0.373 30.161 29.700 0.147 0.000 1.056 420 E HN 0.406 nan 8.360 nan 0.000 0.404 421 R N 5.660 126.195 120.500 0.058 0.000 2.985 421 R HA 0.257 4.573 4.340 -0.040 0.000 0.259 421 R C -2.589 173.731 176.300 0.034 0.000 1.815 421 R CA -1.327 54.798 56.100 0.042 0.000 1.278 421 R CB 0.613 30.934 30.300 0.034 0.000 1.403 421 R HN 0.605 nan 8.270 nan 0.000 0.534 422 P HA 0.349 nan 4.420 nan 0.000 0.277 422 P C -0.785 176.521 177.300 0.010 0.000 1.271 422 P CA -0.662 62.452 63.100 0.022 0.000 0.795 422 P CB 1.044 32.760 31.700 0.026 0.000 1.101 423 K N 0.382 120.783 120.400 0.001 0.000 2.172 423 K HA 0.418 4.714 4.320 -0.040 0.000 0.276 423 K C -0.012 176.577 176.600 -0.017 0.000 1.013 423 K CA -0.360 55.924 56.287 -0.006 0.000 0.913 423 K CB 0.480 32.975 32.500 -0.008 0.000 1.055 423 K HN 0.605 nan 8.250 nan 0.000 0.461 424 S N 3.115 118.803 115.700 -0.021 0.000 2.747 424 S HA 0.779 5.225 4.470 -0.040 0.000 0.300 424 S C -0.491 174.085 174.600 -0.041 0.000 1.121 424 S CA -0.886 57.293 58.200 -0.036 0.000 0.995 424 S CB 1.113 64.293 63.200 -0.034 0.000 1.113 424 S HN 0.598 nan 8.310 nan 0.000 0.547 425 M N 1.771 121.334 119.600 -0.061 0.000 2.470 425 M HA 0.493 4.949 4.480 -0.040 0.000 0.285 425 M C -0.588 175.672 176.300 -0.067 0.000 1.213 425 M CA -0.125 55.139 55.300 -0.059 0.000 0.901 425 M CB 2.526 35.079 32.600 -0.078 0.000 1.718 425 M HN 1.022 nan 8.290 nan 0.000 0.469 426 S N 0.563 116.241 115.700 -0.037 0.000 2.693 426 S HA 0.443 4.889 4.470 -0.040 0.000 0.276 426 S C 0.643 175.240 174.600 -0.006 0.000 1.192 426 S CA -0.284 57.903 58.200 -0.022 0.000 0.994 426 S CB 1.119 64.319 63.200 -0.001 0.000 1.012 426 S HN 0.759 nan 8.310 nan 0.000 0.550 427 T N 1.578 116.157 114.554 0.041 0.000 2.720 427 T HA -0.080 4.246 4.350 -0.040 0.000 0.268 427 T C 2.145 176.892 174.700 0.080 0.000 1.037 427 T CA 1.731 63.902 62.100 0.118 0.000 1.144 427 T CB -0.938 68.035 68.868 0.175 0.000 0.864 427 T HN 0.809 nan 8.240 nan 0.000 0.444 428 A N 1.241 124.091 122.820 0.050 0.000 1.902 428 A HA 0.090 4.385 4.320 -0.040 0.000 0.217 428 A C 2.615 180.216 177.584 0.028 0.000 1.181 428 A CA 1.906 53.964 52.037 0.036 0.000 0.623 428 A CB -1.298 17.717 19.000 0.026 0.000 0.818 428 A HN 0.520 nan 8.150 nan 0.000 0.443 429 G N -0.618 108.194 108.800 0.019 0.000 2.408 429 G HA2 -0.066 3.870 3.960 -0.040 0.000 0.217 429 G HA3 -0.066 3.870 3.960 -0.040 0.000 0.217 429 G C 1.436 176.344 174.900 0.014 0.000 1.150 429 G CA 1.087 46.194 45.100 0.011 0.000 0.776 429 G HN 0.429 nan 8.290 nan 0.000 0.542 430 L N 0.668 121.902 121.223 0.020 0.000 2.093 430 L HA 0.107 4.423 4.340 -0.040 0.000 0.208 430 L C 2.565 179.462 176.870 0.045 0.000 1.085 430 L CA 1.702 56.559 54.840 0.028 0.000 0.755 430 L CB -0.584 41.494 42.059 0.031 0.000 0.904 430 L HN 0.325 nan 8.230 nan 0.000 0.435 431 E N -0.543 119.689 120.200 0.054 0.000 2.051 431 E HA -0.288 4.038 4.350 -0.040 0.000 0.192 431 E C 2.116 178.734 176.600 0.030 0.000 0.991 431 E CA 1.438 57.866 56.400 0.046 0.000 0.799 431 E CB -0.164 29.562 29.700 0.043 0.000 0.748 431 E HN 0.436 nan 8.360 nan 0.000 0.449 432 K N 0.987 121.402 120.400 0.024 0.000 2.057 432 K HA -0.194 4.102 4.320 -0.040 0.000 0.207 432 K C 2.246 178.855 176.600 0.015 0.000 1.049 432 K CA 0.907 57.204 56.287 0.017 0.000 0.931 432 K CB -0.154 32.354 32.500 0.014 0.000 0.714 432 K HN 0.048 nan 8.250 nan 0.000 0.440 433 L N 1.031 122.263 121.223 0.015 0.000 2.129 433 L HA -0.170 4.146 4.340 -0.040 0.000 0.212 433 L C 1.867 178.745 176.870 0.015 0.000 1.087 433 L CA 1.733 56.580 54.840 0.013 0.000 0.757 433 L CB -0.207 41.859 42.059 0.011 0.000 0.896 433 L HN 0.153 nan 8.230 nan 0.000 0.434 434 S N -2.161 113.550 115.700 0.020 0.000 2.517 434 S HA 0.509 4.955 4.470 -0.040 0.000 0.228 434 S C 1.279 175.889 174.600 0.016 0.000 1.060 434 S CA 0.451 58.663 58.200 0.019 0.000 0.937 434 S CB 0.730 63.946 63.200 0.027 0.000 0.840 434 S HN 0.622 nan 8.310 nan 0.000 0.546 435 A N -0.608 122.222 122.820 0.017 0.000 3.014 435 A HA 0.460 4.756 4.320 -0.040 0.000 0.217 435 A C 0.803 178.396 177.584 0.015 0.000 2.239 435 A CA 0.565 52.611 52.037 0.013 0.000 1.451 435 A CB -1.023 17.983 19.000 0.011 0.000 0.593 435 A HN 1.678 nan 8.150 nan 0.000 0.476 436 G N -1.855 106.956 108.800 0.018 0.000 2.384 436 G HA2 0.623 4.558 3.960 -0.040 0.000 0.668 436 G HA3 0.623 4.558 3.960 -0.040 0.000 0.668 436 G C 0.373 175.281 174.900 0.013 0.000 1.280 436 G CA 0.747 45.859 45.100 0.019 0.000 0.992 436 G HN 2.532 nan 8.290 nan 0.000 0.512 437 G N 0.000 108.805 108.800 0.008 0.000 5.446 437 G HA2 0.000 3.936 3.960 -0.040 0.000 0.244 437 G HA3 0.000 3.936 3.960 -0.040 0.000 0.244 437 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 437 G HN 0.000 nan 8.290 nan 0.000 0.925