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 2wqw_1_A DATA FIRST_RESID 36 DATA SEQUENCE ETITVPTPIK QIFSDDAFAE TIKDNLKKKS VTDAVTQNEL NSIDQIIANN DATA SEQUENCE SDIKSVQGIQ YLPNVTKLFL NGNKLTDIKP LANLKNLGWL FLDENKVKDL DATA SEQUENCE SSLKDLKKLK SLSLEHNGIS DINGLVHLPQ LESLYLGNNK ITDITVLSRL DATA SEQUENCE TKLDTLSLED NQISDIVPLA CLTKLQNLYL SKNHISDLRA LCGLKNLDVL DATA SEQUENCE ELFSQEALNK PINHQSNLVV PNTVKNTDGS LVTPEIISDD GDYEKPNVKW DATA SEQUENCE HLPEFTNEVS FIFYQPVTIG KAKARFHGRV TQPLKE 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 36 E HA 0.000 nan 4.350 nan 0.000 0.291 36 E C 0.000 176.716 176.600 0.194 0.000 1.382 36 E CA 0.000 56.464 56.400 0.106 0.000 0.976 36 E CB 0.000 29.756 29.700 0.094 0.000 0.812 37 T N 4.098 118.724 114.554 0.120 0.000 2.913 37 T HA 0.405 4.753 4.350 -0.003 0.000 0.297 37 T C 0.443 175.202 174.700 0.097 0.000 1.029 37 T CA -0.187 61.992 62.100 0.133 0.000 1.104 37 T CB 0.248 69.158 68.868 0.069 0.000 0.964 37 T HN 0.337 nan 8.240 nan 0.000 0.532 38 I N 3.454 124.077 120.570 0.088 0.000 2.282 38 I HA 0.153 4.321 4.170 -0.003 0.000 0.290 38 I C 1.630 177.753 176.117 0.009 0.000 1.090 38 I CA -0.301 60.997 61.300 -0.002 0.000 1.231 38 I CB 0.523 38.486 38.000 -0.062 0.000 1.434 38 I HN 0.803 nan 8.210 nan 0.000 0.487 39 T N 1.788 116.345 114.554 0.004 0.000 3.044 39 T HA 0.182 4.530 4.350 -0.003 0.000 0.250 39 T C 0.454 175.154 174.700 -0.001 0.000 1.081 39 T CA -0.084 62.020 62.100 0.007 0.000 1.040 39 T CB 0.062 68.935 68.868 0.008 0.000 0.962 39 T HN 0.363 nan 8.240 nan 0.000 0.506 40 V N -2.336 117.573 119.914 -0.010 0.000 3.007 40 V HA 0.749 4.867 4.120 -0.003 0.000 0.311 40 V C -3.309 172.774 176.094 -0.019 0.000 1.120 40 V CA -3.218 59.075 62.300 -0.011 0.000 0.980 40 V CB 1.639 33.456 31.823 -0.011 0.000 1.033 40 V HN -0.176 nan 8.190 nan 0.000 0.429 41 P HA 0.292 nan 4.420 nan 0.000 0.261 41 P C -0.407 176.879 177.300 -0.024 0.000 1.183 41 P CA 0.673 63.764 63.100 -0.017 0.000 0.761 41 P CB 0.237 31.930 31.700 -0.011 0.000 0.785 42 T N 5.390 119.924 114.554 -0.033 0.000 2.841 42 T HA 0.379 4.727 4.350 -0.003 0.000 0.285 42 T C -2.632 172.050 174.700 -0.031 0.000 0.991 42 T CA -1.801 60.272 62.100 -0.045 0.000 0.966 42 T CB 1.199 70.015 68.868 -0.086 0.000 0.962 42 T HN 0.103 nan 8.240 nan 0.000 0.438 43 P HA 0.108 nan 4.420 nan 0.000 0.258 43 P C 1.101 178.411 177.300 0.017 0.000 1.172 43 P CA 0.198 63.296 63.100 -0.004 0.000 0.762 43 P CB 0.161 31.858 31.700 -0.005 0.000 0.764 44 I N 2.904 123.502 120.570 0.047 0.000 2.141 44 I HA -0.397 3.771 4.170 -0.003 0.000 0.243 44 I C 2.192 178.416 176.117 0.177 0.000 1.035 44 I CA 1.927 63.308 61.300 0.135 0.000 1.302 44 I CB -0.381 37.645 38.000 0.043 0.000 1.006 44 I HN 0.473 nan 8.210 nan 0.000 0.413 45 K N 0.104 120.559 120.400 0.091 0.000 2.362 45 K HA -0.173 4.145 4.320 -0.003 0.000 0.200 45 K C 1.974 178.605 176.600 0.052 0.000 1.046 45 K CA 0.977 57.315 56.287 0.085 0.000 0.952 45 K CB 0.031 32.560 32.500 0.048 0.000 0.753 45 K HN 0.462 nan 8.250 nan 0.000 0.466 46 Q N -0.409 119.398 119.800 0.011 0.000 2.389 46 Q HA 0.023 4.361 4.340 -0.003 0.000 0.204 46 Q C 1.568 177.504 176.000 -0.106 0.000 0.944 46 Q CA 0.587 56.369 55.803 -0.035 0.000 0.908 46 Q CB 0.351 29.061 28.738 -0.047 0.000 1.002 46 Q HN 0.335 nan 8.270 nan 0.000 0.493 47 I N -1.172 119.303 120.570 -0.158 0.000 2.810 47 I HA -0.025 4.143 4.170 -0.003 0.000 0.262 47 I C 0.025 175.856 176.117 -0.476 0.000 1.131 47 I CA 0.375 61.413 61.300 -0.436 0.000 1.453 47 I CB 0.483 38.066 38.000 -0.693 0.000 1.161 47 I HN -0.029 nan 8.210 nan 0.000 0.444 48 F N 1.549 121.502 119.950 0.005 0.000 2.291 48 F HA 0.177 4.702 4.527 -0.003 0.000 0.368 48 F C 1.694 177.545 175.800 0.086 0.000 1.085 48 F CA -0.623 57.427 58.000 0.083 0.000 1.165 48 F CB 0.680 39.686 39.000 0.009 0.000 1.429 48 F HN -0.075 nan 8.300 nan 0.000 0.503 49 S N -0.505 115.306 115.700 0.185 0.000 2.419 49 S HA -0.207 4.261 4.470 -0.003 0.000 0.235 49 S C 0.492 175.183 174.600 0.152 0.000 1.019 49 S CA 0.658 58.937 58.200 0.131 0.000 0.982 49 S CB -0.439 62.813 63.200 0.087 0.000 0.789 49 S HN 0.600 nan 8.310 nan 0.000 0.490 50 D N 0.961 121.491 120.400 0.217 0.000 2.308 50 D HA 0.205 4.843 4.640 -0.003 0.000 0.251 50 D C 0.468 176.876 176.300 0.180 0.000 1.127 50 D CA -0.297 53.815 54.000 0.188 0.000 0.876 50 D CB 0.871 41.802 40.800 0.218 0.000 1.176 50 D HN -0.065 nan 8.370 nan 0.000 0.446 51 D N 2.961 123.431 120.400 0.117 0.000 2.097 51 D HA -0.134 4.504 4.640 -0.003 0.000 0.197 51 D C 1.885 178.236 176.300 0.086 0.000 0.984 51 D CA 1.171 55.222 54.000 0.086 0.000 0.826 51 D CB -0.344 40.491 40.800 0.058 0.000 0.973 51 D HN 0.512 nan 8.370 nan 0.000 0.460 52 A N 0.580 123.461 122.820 0.101 0.000 1.902 52 A HA -0.188 4.130 4.320 -0.003 0.000 0.217 52 A C 2.075 179.747 177.584 0.146 0.000 1.181 52 A CA 0.993 53.090 52.037 0.100 0.000 0.623 52 A CB -0.945 18.114 19.000 0.097 0.000 0.818 52 A HN 0.204 nan 8.150 nan 0.000 0.443 53 F N 0.893 120.853 119.950 0.017 0.000 2.234 53 F HA 0.009 4.535 4.527 -0.001 0.000 0.299 53 F C 2.506 178.250 175.800 -0.094 0.000 1.087 53 F CA 0.529 58.524 58.000 -0.008 0.000 1.340 53 F CB -0.583 38.454 39.000 0.062 0.000 1.031 53 F HN 0.254 nan 8.300 nan 0.000 0.500 54 A N 0.035 122.818 122.820 -0.062 0.000 1.902 54 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 54 A C 2.211 179.671 177.584 -0.206 0.000 1.181 54 A CA 1.710 53.645 52.037 -0.171 0.000 0.623 54 A CB -0.703 18.309 19.000 0.021 0.000 0.818 54 A HN 0.354 nan 8.150 nan 0.000 0.443 55 E N -0.285 119.854 120.200 -0.102 0.000 2.058 55 E HA -0.152 4.197 4.350 -0.003 0.000 0.194 55 E C 2.181 178.699 176.600 -0.137 0.000 0.997 55 E CA 1.817 58.163 56.400 -0.089 0.000 0.801 55 E CB -0.916 28.765 29.700 -0.031 0.000 0.746 55 E HN 0.609 nan 8.360 nan 0.000 0.450 56 T N 2.036 116.498 114.554 -0.154 0.000 2.684 56 T HA -0.129 4.219 4.350 -0.003 0.000 0.267 56 T C 1.931 176.443 174.700 -0.313 0.000 1.036 56 T CA 0.943 62.941 62.100 -0.170 0.000 1.148 56 T CB -0.092 68.732 68.868 -0.072 0.000 0.863 56 T HN 0.056 nan 8.240 nan 0.000 0.436 57 I N 1.369 121.587 120.570 -0.586 0.000 2.286 57 I HA -0.102 4.066 4.170 -0.003 0.000 0.248 57 I C 2.449 178.362 176.117 -0.341 0.000 1.115 57 I CA 1.264 62.197 61.300 -0.613 0.000 1.392 57 I CB -1.043 36.305 38.000 -1.087 0.000 1.065 57 I HN 0.285 nan 8.210 nan 0.000 0.418 58 K N 0.938 121.172 120.400 -0.278 0.000 2.020 58 K HA -0.243 4.075 4.320 -0.003 0.000 0.212 58 K C 1.612 178.142 176.600 -0.117 0.000 1.050 58 K CA 2.013 58.205 56.287 -0.159 0.000 0.929 58 K CB -0.026 32.402 32.500 -0.121 0.000 0.714 58 K HN 0.239 nan 8.250 nan 0.000 0.443 59 D N 0.240 120.574 120.400 -0.111 0.000 2.162 59 D HA -0.134 4.504 4.640 -0.003 0.000 0.203 59 D C 1.749 178.004 176.300 -0.074 0.000 0.967 59 D CA 0.472 54.426 54.000 -0.076 0.000 0.840 59 D CB -0.443 40.321 40.800 -0.061 0.000 0.972 59 D HN 0.315 nan 8.370 nan 0.000 0.482 60 N N 0.943 119.585 118.700 -0.096 0.000 2.061 60 N HA -0.154 4.584 4.740 -0.003 0.000 0.193 60 N C 1.495 176.966 175.510 -0.066 0.000 1.030 60 N CA 0.860 53.863 53.050 -0.079 0.000 0.856 60 N CB -0.139 38.286 38.487 -0.104 0.000 1.023 60 N HN 0.207 nan 8.380 nan 0.000 0.424 61 L N 0.604 121.779 121.223 -0.081 0.000 2.612 61 L HA 0.151 4.489 4.340 -0.003 0.000 0.230 61 L C 0.285 177.127 176.870 -0.046 0.000 1.140 61 L CA 0.076 54.881 54.840 -0.058 0.000 0.896 61 L CB -0.046 41.975 42.059 -0.062 0.000 1.065 61 L HN 0.095 nan 8.230 nan 0.000 0.447 62 K N -0.030 120.341 120.400 -0.048 0.000 3.071 62 K HA -0.150 4.169 4.320 -0.003 0.000 0.265 62 K C -0.311 176.268 176.600 -0.034 0.000 1.060 62 K CA 0.516 56.780 56.287 -0.037 0.000 0.767 62 K CB -0.942 31.541 32.500 -0.028 0.000 1.241 62 K HN 0.111 nan 8.250 nan 0.000 0.486 63 K N 0.798 121.173 120.400 -0.042 0.000 2.098 63 K HA 0.215 4.533 4.320 -0.003 0.000 0.257 63 K C 1.146 177.726 176.600 -0.033 0.000 0.999 63 K CA -0.362 55.904 56.287 -0.036 0.000 0.924 63 K CB 0.761 33.235 32.500 -0.043 0.000 1.028 63 K HN 0.022 nan 8.250 nan 0.000 0.466 64 K N 0.216 120.601 120.400 -0.026 0.000 2.167 64 K HA -0.020 4.298 4.320 -0.003 0.000 0.203 64 K C 0.792 177.379 176.600 -0.022 0.000 1.052 64 K CA 0.613 56.886 56.287 -0.022 0.000 0.956 64 K CB 0.321 32.811 32.500 -0.017 0.000 0.735 64 K HN 0.538 nan 8.250 nan 0.000 0.451 65 S N -0.745 114.940 115.700 -0.024 0.000 2.541 65 S HA 0.158 4.627 4.470 -0.003 0.000 0.271 65 S C 0.774 175.359 174.600 -0.026 0.000 1.133 65 S CA -0.803 57.384 58.200 -0.021 0.000 0.876 65 S CB 1.806 64.997 63.200 -0.014 0.000 1.105 65 S HN -0.054 nan 8.310 nan 0.000 0.470 66 V N 1.777 121.676 119.914 -0.024 0.000 2.867 66 V HA -0.009 4.109 4.120 -0.003 0.000 0.260 66 V C 2.189 178.279 176.094 -0.007 0.000 1.099 66 V CA 2.101 64.388 62.300 -0.022 0.000 1.122 66 V CB -2.159 29.656 31.823 -0.014 0.000 0.708 66 V HN 1.011 nan 8.190 nan 0.000 0.490 67 T N -3.413 111.137 114.554 -0.006 0.000 3.113 67 T HA 0.037 4.385 4.350 -0.003 0.000 0.256 67 T C 0.531 175.228 174.700 -0.004 0.000 1.131 67 T CA 0.043 62.142 62.100 -0.002 0.000 1.074 67 T CB -0.531 68.336 68.868 -0.002 0.000 0.944 67 T HN 0.461 nan 8.240 nan 0.000 0.516 68 D N 2.288 122.683 120.400 -0.009 0.000 2.378 68 D HA 0.504 5.142 4.640 -0.003 0.000 0.238 68 D C 0.084 176.380 176.300 -0.007 0.000 1.180 68 D CA 0.109 54.103 54.000 -0.010 0.000 0.895 68 D CB 0.848 41.638 40.800 -0.016 0.000 1.192 68 D HN 0.507 nan 8.370 nan 0.000 0.438 69 A N 0.768 123.584 122.820 -0.007 0.000 2.306 69 A HA 0.585 4.903 4.320 -0.003 0.000 0.314 69 A C -0.130 177.451 177.584 -0.004 0.000 1.164 69 A CA -0.599 51.434 52.037 -0.007 0.000 0.822 69 A CB 0.738 19.732 19.000 -0.009 0.000 1.130 69 A HN 0.358 nan 8.150 nan 0.000 0.496 70 V N -0.057 119.857 119.914 0.000 0.000 2.960 70 V HA 0.916 5.034 4.120 -0.003 0.000 0.315 70 V C 0.151 176.244 176.094 -0.000 0.000 1.087 70 V CA -0.094 62.210 62.300 0.006 0.000 0.982 70 V CB 1.271 33.112 31.823 0.029 0.000 1.039 70 V HN 1.180 nan 8.190 nan 0.000 0.437 71 T N -0.721 113.837 114.554 0.007 0.000 2.936 71 T HA 0.425 4.773 4.350 -0.003 0.000 0.282 71 T C 0.672 175.386 174.700 0.023 0.000 1.003 71 T CA 0.021 62.126 62.100 0.007 0.000 1.005 71 T CB 1.734 70.607 68.868 0.009 0.000 1.097 71 T HN 0.740 nan 8.240 nan 0.000 0.532 72 Q N 0.595 120.412 119.800 0.029 0.000 2.124 72 Q HA -0.090 4.248 4.340 -0.003 0.000 0.202 72 Q C 1.916 177.947 176.000 0.052 0.000 0.977 72 Q CA 1.843 57.680 55.803 0.057 0.000 0.850 72 Q CB -0.658 28.121 28.738 0.068 0.000 0.901 72 Q HN 0.696 nan 8.270 nan 0.000 0.429 73 N N 0.400 119.120 118.700 0.035 0.000 2.205 73 N HA -0.159 4.579 4.740 -0.003 0.000 0.186 73 N C 1.358 176.885 175.510 0.027 0.000 1.015 73 N CA 1.489 54.556 53.050 0.028 0.000 0.862 73 N CB -0.105 38.393 38.487 0.019 0.000 0.986 73 N HN 0.498 nan 8.380 nan 0.000 0.429 74 E N 0.390 120.606 120.200 0.026 0.000 2.107 74 E HA 0.016 4.364 4.350 -0.003 0.000 0.191 74 E C 1.970 178.592 176.600 0.037 0.000 0.982 74 E CA 0.393 56.807 56.400 0.023 0.000 0.809 74 E CB -0.032 29.676 29.700 0.014 0.000 0.756 74 E HN 0.280 nan 8.360 nan 0.000 0.459 75 L N 1.235 122.494 121.223 0.061 0.000 2.093 75 L HA -0.131 4.207 4.340 -0.003 0.000 0.208 75 L C 1.796 178.717 176.870 0.084 0.000 1.085 75 L CA 0.573 55.470 54.840 0.095 0.000 0.755 75 L CB -0.377 41.771 42.059 0.149 0.000 0.904 75 L HN 0.124 nan 8.230 nan 0.000 0.435 76 N N -0.091 118.649 118.700 0.067 0.000 2.430 76 N HA -0.146 4.592 4.740 -0.003 0.000 0.186 76 N C 1.900 177.432 175.510 0.037 0.000 1.032 76 N CA 1.479 54.560 53.050 0.051 0.000 0.893 76 N CB -0.201 38.310 38.487 0.040 0.000 0.957 76 N HN 0.377 nan 8.380 nan 0.000 0.442 77 S N -0.638 115.081 115.700 0.032 0.000 2.558 77 S HA 0.169 4.637 4.470 -0.003 0.000 0.217 77 S C 0.685 175.297 174.600 0.020 0.000 0.975 77 S CA -0.338 57.875 58.200 0.020 0.000 0.912 77 S CB -0.104 63.104 63.200 0.013 0.000 0.776 77 S HN 0.113 nan 8.310 nan 0.000 0.526 78 I N 2.658 123.247 120.570 0.031 0.000 2.379 78 I HA 0.222 4.390 4.170 -0.003 0.000 0.290 78 I C 1.025 177.163 176.117 0.035 0.000 1.063 78 I CA -0.190 61.129 61.300 0.032 0.000 1.351 78 I CB 1.243 39.268 38.000 0.041 0.000 1.410 78 I HN 0.165 nan 8.210 nan 0.000 0.505 79 D N 4.495 124.911 120.400 0.026 0.000 2.338 79 D HA -0.010 4.628 4.640 -0.003 0.000 0.208 79 D C 0.427 176.749 176.300 0.037 0.000 0.997 79 D CA 0.666 54.676 54.000 0.017 0.000 0.880 79 D CB 0.589 41.387 40.800 -0.002 0.000 0.980 79 D HN 0.569 nan 8.370 nan 0.000 0.509 80 Q N 0.079 119.920 119.800 0.069 0.000 2.309 80 Q HA 0.463 4.801 4.340 -0.003 0.000 0.273 80 Q C -1.829 174.258 176.000 0.143 0.000 1.040 80 Q CA -0.697 55.187 55.803 0.135 0.000 0.834 80 Q CB 1.589 30.410 28.738 0.139 0.000 1.345 80 Q HN 0.099 nan 8.270 nan 0.000 0.414 81 I N 4.647 125.347 120.570 0.218 0.000 2.447 81 I HA 0.398 4.566 4.170 -0.003 0.000 0.287 81 I C -0.828 175.454 176.117 0.275 0.000 1.023 81 I CA -0.731 60.688 61.300 0.198 0.000 1.083 81 I CB 1.836 39.975 38.000 0.232 0.000 1.245 81 I HN 0.580 nan 8.210 nan 0.000 0.434 82 I N 6.150 126.816 120.570 0.160 0.000 2.307 82 I HA 0.426 4.594 4.170 -0.003 0.000 0.289 82 I C 0.597 176.795 176.117 0.136 0.000 1.021 82 I CA 0.176 61.552 61.300 0.126 0.000 1.224 82 I CB 1.545 39.513 38.000 -0.054 0.000 1.376 82 I HN 0.690 nan 8.210 nan 0.000 0.470 83 A N 4.424 127.362 122.820 0.198 0.000 2.585 83 A HA 0.365 4.683 4.320 -0.003 0.000 0.281 83 A C -0.030 177.638 177.584 0.140 0.000 0.945 83 A CA -0.562 51.581 52.037 0.176 0.000 1.031 83 A CB -0.496 18.654 19.000 0.250 0.000 1.221 83 A HN 0.686 nan 8.150 nan 0.000 0.496 84 N N 1.907 120.680 118.700 0.121 0.000 2.454 84 N HA 0.220 4.958 4.740 -0.003 0.000 0.254 84 N C 0.028 175.574 175.510 0.059 0.000 1.228 84 N CA 0.338 53.444 53.050 0.093 0.000 0.900 84 N CB 0.095 38.620 38.487 0.063 0.000 1.089 84 N HN 0.274 nan 8.380 nan 0.000 0.449 85 N N -0.426 118.301 118.700 0.045 0.000 2.740 85 N HA -0.167 4.572 4.740 -0.003 0.000 0.248 85 N C -0.831 174.696 175.510 0.030 0.000 1.062 85 N CA 0.772 53.837 53.050 0.026 0.000 0.704 85 N CB -1.391 37.103 38.487 0.012 0.000 0.968 85 N HN 0.479 nan 8.380 nan 0.000 0.547 86 S N -0.749 114.977 115.700 0.043 0.000 2.730 86 S HA 0.087 4.555 4.470 -0.003 0.000 0.244 86 S C -0.015 174.614 174.600 0.049 0.000 1.022 86 S CA -0.412 57.818 58.200 0.050 0.000 1.014 86 S CB 0.697 63.943 63.200 0.076 0.000 0.963 86 S HN 0.321 nan 8.310 nan 0.000 0.540 87 D N 1.593 122.015 120.400 0.037 0.000 2.737 87 D HA -0.160 4.479 4.640 -0.003 0.000 0.233 87 D C -0.269 176.054 176.300 0.039 0.000 1.155 87 D CA 0.557 54.575 54.000 0.031 0.000 0.667 87 D CB -1.426 39.390 40.800 0.025 0.000 1.060 87 D HN 0.451 nan 8.370 nan 0.000 0.427 88 I N 0.220 120.816 120.570 0.044 0.000 2.598 88 I HA -0.061 4.108 4.170 -0.003 0.000 0.284 88 I C 1.764 177.886 176.117 0.008 0.000 1.140 88 I CA 0.521 61.845 61.300 0.041 0.000 1.420 88 I CB 0.678 38.690 38.000 0.020 0.000 1.387 88 I HN -0.149 nan 8.210 nan 0.000 0.553 89 K N 3.002 123.413 120.400 0.018 0.000 2.354 89 K HA 0.180 4.498 4.320 -0.003 0.000 0.194 89 K C 0.156 176.752 176.600 -0.007 0.000 1.038 89 K CA 0.148 56.440 56.287 0.008 0.000 1.052 89 K CB 0.540 33.054 32.500 0.023 0.000 0.861 89 K HN 0.577 nan 8.250 nan 0.000 0.535 90 S N -0.140 115.547 115.700 -0.021 0.000 2.548 90 S HA 0.155 4.623 4.470 -0.003 0.000 0.278 90 S C -0.269 174.266 174.600 -0.110 0.000 1.150 90 S CA -0.887 57.292 58.200 -0.035 0.000 0.907 90 S CB 1.507 64.721 63.200 0.024 0.000 1.108 90 S HN -0.029 nan 8.310 nan 0.000 0.459 91 V N 1.575 121.378 119.914 -0.186 0.000 3.342 91 V HA 0.442 4.560 4.120 -0.003 0.000 0.322 91 V C 0.592 176.717 176.094 0.050 0.000 1.370 91 V CA -0.162 61.921 62.300 -0.363 0.000 1.170 91 V CB -0.556 30.985 31.823 -0.470 0.000 1.101 91 V HN 0.782 nan 8.190 nan 0.000 0.442 92 Q N 2.224 122.082 119.800 0.097 0.000 2.304 92 Q HA 0.364 4.703 4.340 -0.003 0.000 0.315 92 Q C 1.337 177.456 176.000 0.199 0.000 1.075 92 Q CA 1.786 57.664 55.803 0.124 0.000 0.988 92 Q CB 0.143 28.934 28.738 0.089 0.000 1.146 92 Q HN 1.089 nan 8.270 nan 0.000 0.383 93 G N 3.970 112.839 108.800 0.116 0.000 2.254 93 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.225 93 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.225 93 G C 0.771 175.760 174.900 0.148 0.000 1.003 93 G CA 0.158 45.221 45.100 -0.062 0.000 0.622 93 G HN 0.708 nan 8.290 nan 0.000 0.507 94 I N 1.303 122.141 120.570 0.446 0.000 2.530 94 I HA -0.183 3.985 4.170 -0.003 0.000 0.257 94 I C 2.570 178.835 176.117 0.248 0.000 1.179 94 I CA 2.196 63.787 61.300 0.485 0.000 1.440 94 I CB 0.020 38.261 38.000 0.402 0.000 1.087 94 I HN 0.378 nan 8.210 nan 0.000 0.440 95 Q N -0.307 119.563 119.800 0.117 0.000 2.308 95 Q HA -0.232 4.106 4.340 -0.003 0.000 0.209 95 Q C 1.172 177.114 176.000 -0.098 0.000 0.985 95 Q CA 1.704 57.481 55.803 -0.043 0.000 0.881 95 Q CB -0.391 28.237 28.738 -0.182 0.000 0.917 95 Q HN 0.621 nan 8.270 nan 0.000 0.443 96 Y N -1.070 119.247 120.300 0.028 0.000 2.461 96 Y HA 0.142 4.691 4.550 -0.003 0.000 0.277 96 Y C -0.187 175.760 175.900 0.078 0.000 1.182 96 Y CA -0.215 57.897 58.100 0.020 0.000 1.276 96 Y CB 0.668 39.098 38.460 -0.051 0.000 1.087 96 Y HN -0.003 nan 8.280 nan 0.000 0.519 97 L N 2.076 123.427 121.223 0.213 0.000 2.603 97 L HA 0.296 4.634 4.340 -0.003 0.000 0.242 97 L C -1.689 175.239 176.870 0.098 0.000 1.169 97 L CA -1.753 53.190 54.840 0.172 0.000 1.029 97 L CB 0.632 42.817 42.059 0.209 0.000 1.361 97 L HN -0.102 nan 8.230 nan 0.000 0.439 98 P HA -0.040 nan 4.420 nan 0.000 0.226 98 P C 0.445 177.759 177.300 0.023 0.000 1.153 98 P CA 0.901 64.018 63.100 0.029 0.000 0.777 98 P CB 0.426 32.133 31.700 0.012 0.000 0.794 99 N N -0.366 118.352 118.700 0.031 0.000 2.268 99 N HA 0.040 4.778 4.740 -0.003 0.000 0.204 99 N C 0.160 175.677 175.510 0.013 0.000 1.124 99 N CA -0.118 52.941 53.050 0.016 0.000 0.838 99 N CB 0.392 38.888 38.487 0.015 0.000 0.994 99 N HN 0.051 nan 8.380 nan 0.000 0.489 100 V N 2.055 121.987 119.914 0.029 0.000 2.572 100 V HA 0.048 4.166 4.120 -0.003 0.000 0.291 100 V C 1.412 177.505 176.094 -0.002 0.000 1.039 100 V CA 0.755 63.075 62.300 0.033 0.000 1.055 100 V CB 1.034 32.902 31.823 0.074 0.000 0.969 100 V HN 0.401 nan 8.190 nan 0.000 0.482 101 T N 2.899 117.436 114.554 -0.028 0.000 2.959 101 T HA 0.358 4.706 4.350 -0.003 0.000 0.254 101 T C 0.345 174.976 174.700 -0.115 0.000 1.003 101 T CA -0.117 61.930 62.100 -0.089 0.000 0.950 101 T CB 0.142 68.918 68.868 -0.153 0.000 1.090 101 T HN 0.595 nan 8.240 nan 0.000 0.503 102 K N 1.197 121.578 120.400 -0.032 0.000 2.565 102 K HA 0.590 4.908 4.320 -0.003 0.000 0.249 102 K C -1.740 174.927 176.600 0.112 0.000 0.958 102 K CA -0.529 55.772 56.287 0.022 0.000 0.806 102 K CB 2.628 35.222 32.500 0.157 0.000 1.194 102 K HN 0.132 nan 8.250 nan 0.000 0.434 103 L N 3.880 125.088 121.223 -0.026 0.000 2.342 103 L HA 0.472 4.811 4.340 -0.003 0.000 0.276 103 L C -1.015 175.867 176.870 0.020 0.000 0.997 103 L CA -0.749 54.130 54.840 0.065 0.000 0.838 103 L CB 0.741 42.808 42.059 0.013 0.000 1.224 103 L HN 0.540 nan 8.230 nan 0.000 0.416 104 F N 4.852 124.945 119.950 0.237 0.000 2.329 104 F HA 0.318 4.844 4.527 -0.002 0.000 0.362 104 F C 0.701 176.614 175.800 0.189 0.000 1.113 104 F CA -0.215 57.971 58.000 0.311 0.000 1.212 104 F CB 0.551 39.714 39.000 0.272 0.000 1.509 104 F HN 0.370 nan 8.300 nan 0.000 0.546 105 L N 1.623 122.994 121.223 0.247 0.000 2.872 105 L HA 0.227 4.565 4.340 -0.003 0.000 0.245 105 L C 0.235 177.179 176.870 0.124 0.000 1.211 105 L CA -0.360 54.571 54.840 0.151 0.000 1.013 105 L CB -0.587 41.509 42.059 0.063 0.000 1.326 105 L HN 0.317 nan 8.230 nan 0.000 0.525 106 N N 1.435 120.228 118.700 0.155 0.000 2.454 106 N HA 0.198 4.936 4.740 -0.003 0.000 0.254 106 N C 1.131 176.679 175.510 0.064 0.000 1.228 106 N CA 1.153 54.263 53.050 0.099 0.000 0.900 106 N CB 0.741 39.277 38.487 0.082 0.000 1.089 106 N HN 0.318 nan 8.380 nan 0.000 0.449 107 G N 0.503 109.324 108.800 0.035 0.000 2.248 107 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.263 107 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.263 107 G C -0.053 174.860 174.900 0.021 0.000 1.082 107 G CA -0.289 44.820 45.100 0.014 0.000 0.863 107 G HN 0.623 nan 8.290 nan 0.000 0.495 108 N N -0.768 117.946 118.700 0.023 0.000 3.184 108 N HA 0.541 5.279 4.740 -0.003 0.000 0.353 108 N C 0.366 175.883 175.510 0.012 0.000 1.441 108 N CA -0.654 52.408 53.050 0.020 0.000 0.723 108 N CB 0.791 39.289 38.487 0.019 0.000 1.547 108 N HN 0.155 nan 8.380 nan 0.000 0.624 109 K N 0.690 121.094 120.400 0.008 0.000 2.934 109 K HA 0.418 4.736 4.320 -0.003 0.000 0.210 109 K C -0.601 175.999 176.600 0.000 0.000 1.122 109 K CA -0.110 56.181 56.287 0.007 0.000 1.033 109 K CB 0.309 32.815 32.500 0.010 0.000 0.779 109 K HN 0.259 nan 8.250 nan 0.000 0.459 110 L N 1.049 122.267 121.223 -0.008 0.000 2.397 110 L HA 0.135 4.473 4.340 -0.003 0.000 0.271 110 L C 1.352 178.217 176.870 -0.008 0.000 1.148 110 L CA 0.213 55.041 54.840 -0.019 0.000 0.825 110 L CB 1.041 43.078 42.059 -0.036 0.000 1.117 110 L HN 0.310 nan 8.230 nan 0.000 0.456 111 T N -3.599 110.950 114.554 -0.009 0.000 3.004 111 T HA 0.154 4.503 4.350 -0.003 0.000 0.266 111 T C -0.111 174.586 174.700 -0.006 0.000 0.986 111 T CA -0.308 61.790 62.100 -0.003 0.000 0.902 111 T CB 0.239 69.108 68.868 0.001 0.000 1.118 111 T HN 0.481 nan 8.240 nan 0.000 0.522 112 D N 1.170 121.563 120.400 -0.013 0.000 2.890 112 D HA 0.340 4.979 4.640 -0.003 0.000 0.233 112 D C 0.045 176.331 176.300 -0.023 0.000 1.306 112 D CA -0.896 53.095 54.000 -0.014 0.000 0.929 112 D CB 1.417 42.211 40.800 -0.010 0.000 1.512 112 D HN 0.371 nan 8.370 nan 0.000 0.568 113 I N 0.337 120.894 120.570 -0.022 0.000 3.856 113 I HA 0.347 4.515 4.170 -0.003 0.000 0.330 113 I C 1.249 177.352 176.117 -0.023 0.000 1.546 113 I CA -0.679 60.605 61.300 -0.028 0.000 1.132 113 I CB 0.445 38.429 38.000 -0.026 0.000 1.157 113 I HN 0.051 nan 8.210 nan 0.000 0.440 114 K N 2.046 122.434 120.400 -0.020 0.000 2.074 114 K HA -0.089 4.229 4.320 -0.003 0.000 0.209 114 K C -0.572 176.016 176.600 -0.020 0.000 1.048 114 K CA 2.011 58.286 56.287 -0.020 0.000 0.926 114 K CB -1.325 31.165 32.500 -0.018 0.000 0.713 114 K HN 0.370 nan 8.250 nan 0.000 0.444 115 P HA -0.171 nan 4.420 nan 0.000 0.218 115 P C 0.870 178.167 177.300 -0.004 0.000 1.146 115 P CA 1.130 64.227 63.100 -0.006 0.000 0.813 115 P CB 0.007 31.714 31.700 0.012 0.000 0.778 116 L N -1.489 119.728 121.223 -0.011 0.000 2.362 116 L HA -0.063 4.275 4.340 -0.003 0.000 0.219 116 L C 2.325 179.185 176.870 -0.017 0.000 1.134 116 L CA 0.912 55.746 54.840 -0.009 0.000 0.807 116 L CB -1.058 40.989 42.059 -0.019 0.000 0.927 116 L HN -0.019 nan 8.230 nan 0.000 0.447 117 A N -0.044 122.761 122.820 -0.024 0.000 2.084 117 A HA -0.213 4.106 4.320 -0.003 0.000 0.221 117 A C 1.862 179.427 177.584 -0.033 0.000 1.161 117 A CA 1.655 53.673 52.037 -0.031 0.000 0.653 117 A CB -0.383 18.596 19.000 -0.036 0.000 0.802 117 A HN 0.486 nan 8.150 nan 0.000 0.457 118 N N -0.637 118.043 118.700 -0.032 0.000 2.200 118 N HA 0.206 4.944 4.740 -0.003 0.000 0.224 118 N C -0.504 174.990 175.510 -0.027 0.000 1.179 118 N CA -0.086 52.943 53.050 -0.035 0.000 0.877 118 N CB 0.374 38.832 38.487 -0.048 0.000 1.072 118 N HN 0.363 nan 8.380 nan 0.000 0.519 119 L N 1.931 123.144 121.223 -0.016 0.000 2.400 119 L HA 0.102 4.440 4.340 -0.003 0.000 0.262 119 L C 1.577 178.438 176.870 -0.013 0.000 1.309 119 L CA 0.101 54.937 54.840 -0.006 0.000 1.186 119 L CB -0.034 42.029 42.059 0.006 0.000 1.375 119 L HN -0.151 nan 8.230 nan 0.000 0.433 120 K N 0.680 121.070 120.400 -0.016 0.000 2.211 120 K HA -0.101 4.217 4.320 -0.003 0.000 0.204 120 K C 1.012 177.601 176.600 -0.018 0.000 1.047 120 K CA 0.959 57.236 56.287 -0.017 0.000 0.935 120 K CB 0.103 32.592 32.500 -0.018 0.000 0.728 120 K HN 0.570 nan 8.250 nan 0.000 0.452 121 N N 1.035 119.723 118.700 -0.020 0.000 2.276 121 N HA -0.012 4.726 4.740 -0.003 0.000 0.212 121 N C -0.286 175.200 175.510 -0.040 0.000 1.127 121 N CA -0.051 52.982 53.050 -0.028 0.000 0.834 121 N CB 0.255 38.724 38.487 -0.029 0.000 1.014 121 N HN 0.033 nan 8.380 nan 0.000 0.491 122 L N 1.259 122.462 121.223 -0.033 0.000 2.534 122 L HA 0.130 4.468 4.340 -0.003 0.000 0.271 122 L C 1.341 178.182 176.870 -0.049 0.000 1.178 122 L CA 0.442 55.255 54.840 -0.045 0.000 0.907 122 L CB 0.561 42.599 42.059 -0.036 0.000 1.164 122 L HN 0.110 nan 8.230 nan 0.000 0.482 123 G N 4.295 113.047 108.800 -0.081 0.000 2.720 123 G HA2 0.027 3.985 3.960 -0.003 0.000 0.204 123 G HA3 0.027 3.985 3.960 -0.003 0.000 0.204 123 G C -0.512 174.451 174.900 0.105 0.000 1.113 123 G CA -0.149 44.920 45.100 -0.052 0.000 0.805 123 G HN 0.502 nan 8.290 nan 0.000 0.536 124 W N -0.103 121.057 121.300 -0.234 0.000 2.739 124 W HA 0.766 5.425 4.660 -0.003 0.000 0.331 124 W C -1.370 174.686 176.519 -0.772 0.000 1.049 124 W CA -1.715 55.318 57.345 -0.520 0.000 1.234 124 W CB 1.395 30.547 29.460 -0.514 0.000 1.404 124 W HN -0.103 nan 8.180 nan 0.000 0.477 125 L N 4.411 125.169 121.223 -0.775 0.000 2.441 125 L HA 0.633 4.971 4.340 -0.003 0.000 0.270 125 L C -1.823 174.579 176.870 -0.780 0.000 0.973 125 L CA -1.016 53.447 54.840 -0.627 0.000 0.842 125 L CB 0.697 42.599 42.059 -0.262 0.000 1.239 125 L HN 0.237 nan 8.230 nan 0.000 0.406 126 F N 6.214 126.094 119.950 -0.117 0.000 2.460 126 F HA 0.505 5.030 4.527 -0.004 0.000 0.341 126 F C 0.373 176.150 175.800 -0.039 0.000 1.130 126 F CA -0.535 57.401 58.000 -0.105 0.000 0.962 126 F CB 1.448 40.339 39.000 -0.182 0.000 1.171 126 F HN 0.243 nan 8.300 nan 0.000 0.436 127 L N 2.385 123.693 121.223 0.141 0.000 3.289 127 L HA 0.261 4.599 4.340 -0.003 0.000 0.291 127 L C -0.554 176.368 176.870 0.086 0.000 1.279 127 L CA -0.335 54.555 54.840 0.084 0.000 1.025 127 L CB -0.012 42.072 42.059 0.042 0.000 1.413 127 L HN 0.479 nan 8.230 nan 0.000 0.593 128 D N 1.607 122.068 120.400 0.101 0.000 2.472 128 D HA 0.015 4.653 4.640 -0.003 0.000 0.237 128 D C 0.788 177.134 176.300 0.076 0.000 1.141 128 D CA 0.624 54.681 54.000 0.096 0.000 0.875 128 D CB 0.630 41.475 40.800 0.076 0.000 1.192 128 D HN 0.202 nan 8.370 nan 0.000 0.450 129 E N -0.598 119.662 120.200 0.100 0.000 3.286 129 E HA -0.216 4.133 4.350 -0.003 0.000 0.292 129 E C 0.141 176.765 176.600 0.041 0.000 0.928 129 E CA 0.378 56.812 56.400 0.056 0.000 0.982 129 E CB -0.795 28.888 29.700 -0.028 0.000 1.500 129 E HN 0.471 nan 8.360 nan 0.000 0.441 130 N N 0.385 119.114 118.700 0.048 0.000 2.452 130 N HA 0.276 5.014 4.740 -0.003 0.000 0.296 130 N C 0.171 175.702 175.510 0.035 0.000 1.304 130 N CA -0.156 52.913 53.050 0.032 0.000 0.956 130 N CB 0.389 38.890 38.487 0.023 0.000 1.106 130 N HN -0.015 nan 8.380 nan 0.000 0.555 131 K N 0.786 121.200 120.400 0.024 0.000 3.206 131 K HA 0.314 4.632 4.320 -0.003 0.000 0.180 131 K C -1.185 175.425 176.600 0.016 0.000 1.088 131 K CA -0.177 56.124 56.287 0.023 0.000 0.872 131 K CB 1.039 33.551 32.500 0.020 0.000 0.976 131 K HN 0.128 nan 8.250 nan 0.000 0.564 132 V N 2.123 122.047 119.914 0.017 0.000 2.408 132 V HA 0.130 4.248 4.120 -0.003 0.000 0.267 132 V C 0.798 176.899 176.094 0.012 0.000 1.047 132 V CA -0.028 62.278 62.300 0.011 0.000 0.937 132 V CB 1.000 32.828 31.823 0.008 0.000 0.999 132 V HN 0.473 nan 8.190 nan 0.000 0.472 133 K N 1.706 122.112 120.400 0.009 0.000 2.399 133 K HA 0.148 4.466 4.320 -0.003 0.000 0.196 133 K C 0.323 176.928 176.600 0.008 0.000 1.117 133 K CA -0.126 56.166 56.287 0.009 0.000 0.965 133 K CB 0.451 32.956 32.500 0.008 0.000 0.983 133 K HN 0.568 nan 8.250 nan 0.000 0.531 134 D N 1.348 121.751 120.400 0.005 0.000 2.411 134 D HA 0.120 4.758 4.640 -0.003 0.000 0.225 134 D C 0.266 176.567 176.300 0.003 0.000 1.156 134 D CA -0.029 53.973 54.000 0.004 0.000 0.874 134 D CB 0.739 41.538 40.800 -0.001 0.000 1.034 134 D HN 0.026 nan 8.370 nan 0.000 0.502 135 L N 2.496 123.724 121.223 0.010 0.000 2.640 135 L HA 0.019 4.357 4.340 -0.003 0.000 0.230 135 L C 2.216 179.093 176.870 0.011 0.000 1.123 135 L CA -0.028 54.820 54.840 0.012 0.000 0.900 135 L CB -0.045 42.027 42.059 0.023 0.000 1.146 135 L HN 0.312 nan 8.230 nan 0.000 0.484 136 S N -0.778 114.924 115.700 0.002 0.000 2.402 136 S HA -0.203 4.265 4.470 -0.003 0.000 0.233 136 S C 1.993 176.565 174.600 -0.046 0.000 1.030 136 S CA 1.588 59.773 58.200 -0.025 0.000 1.003 136 S CB -0.486 62.696 63.200 -0.031 0.000 0.813 136 S HN 0.427 nan 8.310 nan 0.000 0.477 137 S N 2.343 118.025 115.700 -0.030 0.000 2.442 137 S HA 0.128 4.597 4.470 -0.003 0.000 0.236 137 S C 1.554 176.134 174.600 -0.033 0.000 1.007 137 S CA 1.098 59.278 58.200 -0.033 0.000 0.965 137 S CB -0.560 62.625 63.200 -0.025 0.000 0.773 137 S HN 0.541 nan 8.310 nan 0.000 0.504 138 L N 1.726 122.935 121.223 -0.023 0.000 2.558 138 L HA 0.094 4.432 4.340 -0.003 0.000 0.225 138 L C 2.365 179.225 176.870 -0.016 0.000 1.128 138 L CA 0.379 55.210 54.840 -0.015 0.000 0.868 138 L CB -0.514 41.545 42.059 0.000 0.000 1.006 138 L HN 0.387 nan 8.230 nan 0.000 0.454 139 K N -0.160 120.210 120.400 -0.050 0.000 2.209 139 K HA -0.161 4.157 4.320 -0.003 0.000 0.204 139 K C 0.264 176.834 176.600 -0.051 0.000 1.048 139 K CA 1.466 57.704 56.287 -0.082 0.000 0.940 139 K CB -0.037 32.260 32.500 -0.338 0.000 0.729 139 K HN 0.259 nan 8.250 nan 0.000 0.451 140 D N 1.216 121.585 120.400 -0.052 0.000 2.501 140 D HA 0.143 4.782 4.640 -0.003 0.000 0.226 140 D C -0.227 176.063 176.300 -0.017 0.000 1.198 140 D CA -0.058 53.923 54.000 -0.031 0.000 0.830 140 D CB 0.354 41.128 40.800 -0.043 0.000 1.014 140 D HN 0.187 nan 8.370 nan 0.000 0.496 141 L N 1.391 122.608 121.223 -0.010 0.000 2.387 141 L HA 0.201 4.539 4.340 -0.003 0.000 0.267 141 L C 1.449 178.321 176.870 0.003 0.000 1.197 141 L CA -0.090 54.745 54.840 -0.007 0.000 1.070 141 L CB 0.382 42.434 42.059 -0.011 0.000 1.349 141 L HN -0.303 nan 8.230 nan 0.000 0.422 142 K N 0.908 121.309 120.400 0.002 0.000 2.439 142 K HA -0.055 4.263 4.320 -0.003 0.000 0.197 142 K C 1.242 177.848 176.600 0.010 0.000 1.041 142 K CA 0.865 57.158 56.287 0.009 0.000 0.970 142 K CB 0.195 32.699 32.500 0.006 0.000 0.773 142 K HN 0.404 nan 8.250 nan 0.000 0.479 143 K N 0.568 120.971 120.400 0.004 0.000 2.358 143 K HA 0.089 4.407 4.320 -0.003 0.000 0.197 143 K C -0.250 176.360 176.600 0.017 0.000 1.025 143 K CA -0.308 55.983 56.287 0.006 0.000 1.104 143 K CB 0.359 32.853 32.500 -0.009 0.000 0.855 143 K HN -0.041 nan 8.250 nan 0.000 0.531 144 L N 2.128 123.362 121.223 0.018 0.000 2.500 144 L HA -0.013 4.325 4.340 -0.003 0.000 0.272 144 L C 0.664 177.569 176.870 0.059 0.000 1.149 144 L CA 0.751 55.609 54.840 0.030 0.000 0.897 144 L CB 0.525 42.590 42.059 0.011 0.000 1.178 144 L HN -0.118 nan 8.230 nan 0.000 0.473 145 K N 2.003 122.472 120.400 0.114 0.000 2.365 145 K HA 0.254 4.572 4.320 -0.003 0.000 0.195 145 K C 0.151 176.831 176.600 0.132 0.000 1.079 145 K CA 0.259 56.629 56.287 0.138 0.000 0.979 145 K CB 0.456 33.081 32.500 0.207 0.000 0.929 145 K HN 0.531 nan 8.250 nan 0.000 0.523 146 S N 0.766 116.549 115.700 0.139 0.000 2.594 146 S HA 0.598 5.066 4.470 -0.003 0.000 0.296 146 S C -1.814 172.785 174.600 -0.001 0.000 1.124 146 S CA -0.706 57.543 58.200 0.082 0.000 1.011 146 S CB 0.593 63.779 63.200 -0.023 0.000 1.016 146 S HN 0.090 nan 8.310 nan 0.000 0.485 147 L N 4.113 125.396 121.223 0.099 0.000 2.436 147 L HA 0.781 5.119 4.340 -0.003 0.000 0.268 147 L C -0.869 176.152 176.870 0.251 0.000 0.974 147 L CA 0.088 54.969 54.840 0.068 0.000 0.826 147 L CB 2.143 44.225 42.059 0.040 0.000 1.291 147 L HN 0.573 nan 8.230 nan 0.000 0.406 148 S N 4.843 120.696 115.700 0.255 0.000 2.605 148 S HA 0.715 5.183 4.470 -0.003 0.000 0.308 148 S C -0.483 174.217 174.600 0.167 0.000 1.113 148 S CA -0.374 57.998 58.200 0.287 0.000 1.049 148 S CB 0.668 64.040 63.200 0.287 0.000 1.001 148 S HN 0.684 nan 8.310 nan 0.000 0.480 149 L N 4.014 125.320 121.223 0.138 0.000 3.313 149 L HA 0.346 4.684 4.340 -0.003 0.000 0.320 149 L C 0.123 177.038 176.870 0.076 0.000 1.304 149 L CA -0.202 54.691 54.840 0.089 0.000 0.920 149 L CB 0.577 42.674 42.059 0.062 0.000 1.357 149 L HN 0.579 nan 8.230 nan 0.000 0.602 150 E N 0.061 120.315 120.200 0.091 0.000 2.398 150 E HA 0.081 4.429 4.350 -0.003 0.000 0.263 150 E C -0.120 176.552 176.600 0.120 0.000 1.046 150 E CA -0.229 56.203 56.400 0.053 0.000 0.908 150 E CB 0.261 30.008 29.700 0.078 0.000 0.963 150 E HN 0.213 nan 8.360 nan 0.000 0.431 151 H N 1.365 120.445 119.070 0.018 0.000 2.770 151 H HA -0.145 4.409 4.556 -0.003 0.000 0.309 151 H C -0.090 175.246 175.328 0.013 0.000 1.206 151 H CA 0.332 56.387 56.048 0.012 0.000 1.147 151 H CB -1.357 28.410 29.762 0.009 0.000 1.422 151 H HN 0.565 nan 8.280 nan 0.000 0.420 152 N N 0.013 118.762 118.700 0.082 0.000 2.187 152 N HA 0.104 4.842 4.740 -0.003 0.000 0.212 152 N C 1.487 177.020 175.510 0.037 0.000 1.152 152 N CA 0.709 53.795 53.050 0.059 0.000 0.872 152 N CB 0.969 39.483 38.487 0.045 0.000 1.025 152 N HN 0.628 nan 8.380 nan 0.000 0.514 153 G N 1.895 110.714 108.800 0.031 0.000 2.233 153 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.270 153 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.270 153 G C 0.191 175.096 174.900 0.007 0.000 1.011 153 G CA 0.133 45.243 45.100 0.018 0.000 0.762 153 G HN 0.351 nan 8.290 nan 0.000 0.511 154 I N 1.157 121.729 120.570 0.003 0.000 2.556 154 I HA 0.219 4.388 4.170 -0.003 0.000 0.284 154 I C 1.695 177.807 176.117 -0.010 0.000 1.114 154 I CA 0.542 61.842 61.300 -0.001 0.000 1.418 154 I CB 1.314 39.315 38.000 0.001 0.000 1.394 154 I HN 0.286 nan 8.210 nan 0.000 0.552 155 S N 2.580 118.275 115.700 -0.008 0.000 2.566 155 S HA 0.037 4.505 4.470 -0.003 0.000 0.234 155 S C 0.430 175.023 174.600 -0.012 0.000 1.075 155 S CA -0.264 57.928 58.200 -0.014 0.000 0.926 155 S CB 0.083 63.276 63.200 -0.011 0.000 0.811 155 S HN 0.675 nan 8.310 nan 0.000 0.518 156 D N 2.193 122.589 120.400 -0.006 0.000 2.380 156 D HA 0.307 4.945 4.640 -0.003 0.000 0.230 156 D C 0.527 176.826 176.300 -0.001 0.000 1.154 156 D CA -0.685 53.313 54.000 -0.004 0.000 0.859 156 D CB 0.586 41.387 40.800 0.001 0.000 1.045 156 D HN 0.542 nan 8.370 nan 0.000 0.495 157 I N 0.372 120.938 120.570 -0.006 0.000 3.914 157 I HA 0.309 4.477 4.170 -0.003 0.000 0.333 157 I C 0.757 176.872 176.117 -0.003 0.000 1.449 157 I CA -0.559 60.739 61.300 -0.003 0.000 1.135 157 I CB -0.050 37.944 38.000 -0.010 0.000 1.073 157 I HN 0.008 nan 8.210 nan 0.000 0.401 158 N N 2.627 121.326 118.700 -0.002 0.000 2.272 158 N HA -0.106 4.632 4.740 -0.003 0.000 0.185 158 N C 1.958 177.471 175.510 0.006 0.000 1.014 158 N CA 1.583 54.629 53.050 -0.008 0.000 0.870 158 N CB -0.361 38.125 38.487 -0.003 0.000 0.975 158 N HN 0.636 nan 8.380 nan 0.000 0.433 159 G N 0.387 109.214 108.800 0.045 0.000 2.509 159 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.218 159 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.218 159 G C 1.413 176.375 174.900 0.103 0.000 1.124 159 G CA 0.050 45.220 45.100 0.117 0.000 0.776 159 G HN 0.277 nan 8.290 nan 0.000 0.547 160 L N 0.292 121.534 121.223 0.033 0.000 2.450 160 L HA -0.016 4.322 4.340 -0.003 0.000 0.224 160 L C 2.634 179.493 176.870 -0.019 0.000 1.149 160 L CA -0.003 54.846 54.840 0.016 0.000 0.816 160 L CB -0.233 41.825 42.059 -0.000 0.000 0.932 160 L HN 0.135 nan 8.230 nan 0.000 0.449 161 V N -0.523 119.336 119.914 -0.091 0.000 2.913 161 V HA -0.248 3.870 4.120 -0.003 0.000 0.260 161 V C 1.745 177.686 176.094 -0.254 0.000 1.098 161 V CA 1.544 63.731 62.300 -0.189 0.000 1.121 161 V CB -0.593 31.071 31.823 -0.264 0.000 0.714 161 V HN 0.537 nan 8.190 nan 0.000 0.487 162 H N -0.856 118.209 119.070 -0.008 0.000 2.539 162 H HA 0.304 4.858 4.556 -0.003 0.000 0.267 162 H C 0.621 175.945 175.328 -0.006 0.000 0.982 162 H CA 0.276 56.320 56.048 -0.007 0.000 1.146 162 H CB 0.107 29.864 29.762 -0.008 0.000 1.382 162 H HN 0.317 nan 8.280 nan 0.000 0.577 163 L N 2.033 123.295 121.223 0.066 0.000 2.892 163 L HA 0.211 4.549 4.340 -0.003 0.000 0.251 163 L C -1.584 175.297 176.870 0.017 0.000 1.339 163 L CA -1.096 53.770 54.840 0.043 0.000 0.900 163 L CB 1.009 43.090 42.059 0.037 0.000 1.246 163 L HN 0.088 nan 8.230 nan 0.000 0.524 164 P HA -0.195 nan 4.420 nan 0.000 0.225 164 P C 1.073 178.376 177.300 0.005 0.000 1.148 164 P CA 0.940 64.040 63.100 -0.002 0.000 0.779 164 P CB 0.258 31.955 31.700 -0.004 0.000 0.780 165 Q N -0.340 119.469 119.800 0.014 0.000 2.444 165 Q HA 0.039 4.377 4.340 -0.003 0.000 0.206 165 Q C 0.841 176.855 176.000 0.024 0.000 0.948 165 Q CA 0.036 55.850 55.803 0.019 0.000 0.946 165 Q CB -0.947 27.805 28.738 0.024 0.000 1.027 165 Q HN 0.311 nan 8.270 nan 0.000 0.513 166 L N 1.713 122.947 121.223 0.019 0.000 2.485 166 L HA -0.027 4.312 4.340 -0.003 0.000 0.275 166 L C 1.198 178.079 176.870 0.019 0.000 1.207 166 L CA 0.487 55.341 54.840 0.023 0.000 0.855 166 L CB 0.513 42.579 42.059 0.012 0.000 1.114 166 L HN 0.221 nan 8.230 nan 0.000 0.485 167 E N 0.253 120.473 120.200 0.033 0.000 2.399 167 E HA 0.062 4.410 4.350 -0.003 0.000 0.205 167 E C -0.305 176.298 176.600 0.005 0.000 0.906 167 E CA 0.102 56.519 56.400 0.028 0.000 0.998 167 E CB 0.857 30.594 29.700 0.061 0.000 1.002 167 E HN 0.681 nan 8.360 nan 0.000 0.501 168 S N 0.591 116.296 115.700 0.009 0.000 2.548 168 S HA 0.637 5.105 4.470 -0.003 0.000 0.276 168 S C -1.198 173.352 174.600 -0.083 0.000 1.129 168 S CA -0.985 57.174 58.200 -0.067 0.000 0.931 168 S CB 2.293 65.506 63.200 0.021 0.000 1.068 168 S HN 0.055 nan 8.310 nan 0.000 0.480 169 L N 2.414 123.461 121.223 -0.294 0.000 2.476 169 L HA 0.646 4.984 4.340 -0.003 0.000 0.269 169 L C -2.310 174.363 176.870 -0.328 0.000 0.965 169 L CA -0.495 54.249 54.840 -0.160 0.000 0.845 169 L CB 1.262 43.269 42.059 -0.086 0.000 1.259 169 L HN 0.850 nan 8.230 nan 0.000 0.403 170 Y N 5.960 126.281 120.300 0.036 0.000 2.326 170 Y HA 0.562 5.111 4.550 -0.003 0.000 0.331 170 Y C 0.271 176.176 175.900 0.008 0.000 0.962 170 Y CA -0.590 57.523 58.100 0.022 0.000 1.167 170 Y CB 1.709 40.176 38.460 0.012 0.000 1.148 170 Y HN 0.474 nan 8.280 nan 0.000 0.463 171 L N 3.217 124.502 121.223 0.103 0.000 3.289 171 L HA 0.371 4.709 4.340 -0.003 0.000 0.291 171 L C 1.070 177.938 176.870 -0.003 0.000 1.279 171 L CA -0.360 54.504 54.840 0.040 0.000 1.025 171 L CB 0.502 42.566 42.059 0.008 0.000 1.413 171 L HN 0.825 nan 8.230 nan 0.000 0.593 172 G N -0.558 108.244 108.800 0.003 0.000 2.559 172 G HA2 0.009 3.967 3.960 -0.003 0.000 0.235 172 G HA3 0.009 3.967 3.960 -0.003 0.000 0.235 172 G C 0.399 175.179 174.900 -0.199 0.000 1.266 172 G CA -0.049 45.007 45.100 -0.073 0.000 0.847 172 G HN 0.540 nan 8.290 nan 0.000 0.583 173 N N 0.739 119.299 118.700 -0.233 0.000 2.671 173 N HA -0.153 4.586 4.740 -0.003 0.000 0.261 173 N C -0.099 175.262 175.510 -0.247 0.000 1.053 173 N CA 1.080 53.923 53.050 -0.346 0.000 0.732 173 N CB -0.583 37.371 38.487 -0.888 0.000 0.887 173 N HN 0.645 nan 8.380 nan 0.000 0.546 174 N N 0.422 119.043 118.700 -0.133 0.000 3.566 174 N HA 0.353 5.091 4.740 -0.003 0.000 0.354 174 N C 0.041 175.515 175.510 -0.059 0.000 1.632 174 N CA -0.370 52.635 53.050 -0.076 0.000 0.690 174 N CB 0.626 39.080 38.487 -0.055 0.000 2.273 174 N HN 0.075 nan 8.380 nan 0.000 0.643 175 K N 0.780 121.153 120.400 -0.045 0.000 3.084 175 K HA 0.479 4.797 4.320 -0.003 0.000 0.210 175 K C -0.587 175.981 176.600 -0.054 0.000 1.137 175 K CA -0.086 56.173 56.287 -0.045 0.000 1.010 175 K CB 0.361 32.847 32.500 -0.023 0.000 0.806 175 K HN 0.351 nan 8.250 nan 0.000 0.460 176 I N 1.646 122.176 120.570 -0.067 0.000 2.496 176 I HA -0.036 4.132 4.170 -0.003 0.000 0.285 176 I C 1.591 177.654 176.117 -0.090 0.000 1.080 176 I CA 0.208 61.469 61.300 -0.064 0.000 1.404 176 I CB 1.294 39.259 38.000 -0.058 0.000 1.403 176 I HN 0.335 nan 8.210 nan 0.000 0.539 177 T N 0.010 114.522 114.554 -0.071 0.000 3.071 177 T HA 0.053 4.401 4.350 -0.003 0.000 0.239 177 T C 0.421 175.087 174.700 -0.056 0.000 0.997 177 T CA -0.017 62.037 62.100 -0.077 0.000 1.134 177 T CB 0.106 68.944 68.868 -0.050 0.000 0.928 177 T HN 0.484 nan 8.240 nan 0.000 0.453 178 D N 1.816 122.192 120.400 -0.041 0.000 2.441 178 D HA 0.292 4.930 4.640 -0.003 0.000 0.231 178 D C 0.590 176.870 176.300 -0.033 0.000 1.073 178 D CA -1.109 52.872 54.000 -0.032 0.000 0.850 178 D CB 0.690 41.476 40.800 -0.023 0.000 1.062 178 D HN 0.584 nan 8.370 nan 0.000 0.524 179 I N 0.862 121.411 120.570 -0.036 0.000 3.858 179 I HA 0.161 4.329 4.170 -0.003 0.000 0.325 179 I C 1.084 177.180 176.117 -0.034 0.000 1.403 179 I CA -0.471 60.807 61.300 -0.037 0.000 1.169 179 I CB -0.085 37.890 38.000 -0.041 0.000 1.077 179 I HN 0.054 nan 8.210 nan 0.000 0.403 180 T N 2.124 116.660 114.554 -0.031 0.000 2.620 180 T HA -0.224 4.124 4.350 -0.003 0.000 0.267 180 T C 1.977 176.656 174.700 -0.035 0.000 1.044 180 T CA 2.479 64.561 62.100 -0.030 0.000 1.161 180 T CB -0.393 68.459 68.868 -0.027 0.000 0.862 180 T HN 0.588 nan 8.240 nan 0.000 0.438 181 V N -0.055 119.836 119.914 -0.038 0.000 3.141 181 V HA 0.121 4.239 4.120 -0.003 0.000 0.265 181 V C 2.099 178.166 176.094 -0.046 0.000 1.126 181 V CA 1.069 63.341 62.300 -0.046 0.000 1.141 181 V CB -1.146 30.646 31.823 -0.052 0.000 0.743 181 V HN 0.454 nan 8.190 nan 0.000 0.492 182 L N 1.902 123.101 121.223 -0.041 0.000 2.362 182 L HA -0.070 4.269 4.340 -0.003 0.000 0.219 182 L C 2.853 179.699 176.870 -0.041 0.000 1.134 182 L CA 1.411 56.226 54.840 -0.041 0.000 0.807 182 L CB -0.641 41.393 42.059 -0.042 0.000 0.927 182 L HN 0.648 nan 8.230 nan 0.000 0.447 183 S N -0.135 115.541 115.700 -0.039 0.000 2.469 183 S HA -0.241 4.227 4.470 -0.003 0.000 0.238 183 S C 2.010 176.589 174.600 -0.036 0.000 0.998 183 S CA 0.815 58.992 58.200 -0.037 0.000 0.957 183 S CB -0.375 62.804 63.200 -0.034 0.000 0.764 183 S HN 0.459 nan 8.310 nan 0.000 0.514 184 R N 0.564 121.041 120.500 -0.039 0.000 2.297 184 R HA 0.274 4.612 4.340 -0.003 0.000 0.197 184 R C 0.204 176.484 176.300 -0.033 0.000 0.943 184 R CA 0.112 56.190 56.100 -0.038 0.000 1.038 184 R CB -0.121 30.150 30.300 -0.049 0.000 0.957 184 R HN 0.440 nan 8.270 nan 0.000 0.484 185 L N 2.257 123.460 121.223 -0.033 0.000 2.648 185 L HA 0.141 4.479 4.340 -0.003 0.000 0.238 185 L C 0.993 177.847 176.870 -0.027 0.000 1.316 185 L CA -0.204 54.618 54.840 -0.029 0.000 1.241 185 L CB 0.726 42.766 42.059 -0.031 0.000 1.499 185 L HN 0.147 nan 8.230 nan 0.000 0.411 186 T N -4.155 110.385 114.554 -0.023 0.000 3.148 186 T HA 0.011 4.359 4.350 -0.003 0.000 0.253 186 T C 1.386 176.076 174.700 -0.016 0.000 1.134 186 T CA 0.122 62.209 62.100 -0.021 0.000 1.051 186 T CB -0.004 68.853 68.868 -0.019 0.000 0.959 186 T HN 0.190 nan 8.240 nan 0.000 0.525 187 K N 0.916 121.309 120.400 -0.012 0.000 2.404 187 K HA 0.341 4.659 4.320 -0.003 0.000 0.194 187 K C 0.490 177.086 176.600 -0.007 0.000 1.023 187 K CA -0.150 56.135 56.287 -0.004 0.000 1.094 187 K CB -0.027 32.477 32.500 0.006 0.000 0.841 187 K HN 0.448 nan 8.250 nan 0.000 0.523 188 L N 2.900 124.110 121.223 -0.020 0.000 2.418 188 L HA -0.036 4.302 4.340 -0.003 0.000 0.274 188 L C 1.025 177.874 176.870 -0.035 0.000 1.135 188 L CA -0.068 54.752 54.840 -0.033 0.000 0.870 188 L CB 0.484 42.512 42.059 -0.052 0.000 1.154 188 L HN 0.180 nan 8.230 nan 0.000 0.462 189 D N -0.661 119.722 120.400 -0.029 0.000 2.367 189 D HA 0.005 4.644 4.640 -0.003 0.000 0.207 189 D C 0.084 176.355 176.300 -0.048 0.000 1.034 189 D CA 0.082 54.065 54.000 -0.029 0.000 0.861 189 D CB 0.507 41.304 40.800 -0.005 0.000 0.943 189 D HN 0.322 nan 8.370 nan 0.000 0.515 190 T N 0.359 114.868 114.554 -0.075 0.000 2.928 190 T HA 0.514 4.862 4.350 -0.003 0.000 0.296 190 T C -1.691 172.888 174.700 -0.202 0.000 1.000 190 T CA -0.685 61.350 62.100 -0.109 0.000 0.989 190 T CB 1.909 70.731 68.868 -0.076 0.000 1.005 190 T HN 0.087 nan 8.240 nan 0.000 0.442 191 L N 2.800 123.923 121.223 -0.166 0.000 2.438 191 L HA 0.801 5.139 4.340 -0.003 0.000 0.270 191 L C -0.737 176.114 176.870 -0.032 0.000 0.972 191 L CA -0.256 54.484 54.840 -0.166 0.000 0.831 191 L CB 2.186 44.177 42.059 -0.113 0.000 1.273 191 L HN 0.593 nan 8.230 nan 0.000 0.405 192 S N 5.131 120.802 115.700 -0.048 0.000 2.456 192 S HA 0.671 5.139 4.470 -0.003 0.000 0.316 192 S C -0.068 174.561 174.600 0.048 0.000 1.089 192 S CA -0.466 57.815 58.200 0.134 0.000 1.101 192 S CB 0.639 63.932 63.200 0.155 0.000 0.995 192 S HN 0.730 nan 8.310 nan 0.000 0.468 193 L N 4.261 125.510 121.223 0.043 0.000 3.267 193 L HA 0.318 4.656 4.340 -0.003 0.000 0.289 193 L C 0.768 177.622 176.870 -0.027 0.000 1.260 193 L CA -0.347 54.488 54.840 -0.009 0.000 1.034 193 L CB 0.195 42.236 42.059 -0.030 0.000 1.413 193 L HN 0.736 nan 8.230 nan 0.000 0.594 194 E N -0.469 119.724 120.200 -0.012 0.000 2.422 194 E HA -0.097 4.251 4.350 -0.003 0.000 0.260 194 E C -0.430 176.121 176.600 -0.082 0.000 1.108 194 E CA -0.342 56.024 56.400 -0.057 0.000 0.943 194 E CB 0.410 30.080 29.700 -0.050 0.000 0.961 194 E HN 0.074 nan 8.360 nan 0.000 0.443 195 D N 1.374 121.717 120.400 -0.094 0.000 2.697 195 D HA -0.152 4.486 4.640 -0.003 0.000 0.238 195 D C -0.750 175.496 176.300 -0.090 0.000 1.152 195 D CA 0.679 54.631 54.000 -0.081 0.000 0.666 195 D CB -0.729 40.022 40.800 -0.081 0.000 1.037 195 D HN 0.503 nan 8.370 nan 0.000 0.423 196 N N -0.346 118.293 118.700 -0.102 0.000 3.369 196 N HA 0.311 5.049 4.740 -0.003 0.000 0.362 196 N C 0.302 175.679 175.510 -0.222 0.000 1.523 196 N CA -0.336 52.637 53.050 -0.129 0.000 0.684 196 N CB 0.562 38.980 38.487 -0.115 0.000 1.796 196 N HN 0.047 nan 8.380 nan 0.000 0.641 197 Q N 0.597 120.209 119.800 -0.313 0.000 2.158 197 Q HA 0.448 4.787 4.340 -0.003 0.000 0.306 197 Q C -0.701 174.956 176.000 -0.572 0.000 0.878 197 Q CA -0.104 55.296 55.803 -0.672 0.000 1.136 197 Q CB 0.538 29.042 28.738 -0.390 0.000 1.253 197 Q HN 0.415 nan 8.270 nan 0.000 0.441 198 I N 0.983 121.350 120.570 -0.339 0.000 2.416 198 I HA 0.029 4.197 4.170 -0.003 0.000 0.288 198 I C 1.130 177.200 176.117 -0.078 0.000 1.051 198 I CA 0.188 61.390 61.300 -0.162 0.000 1.375 198 I CB 1.378 39.319 38.000 -0.098 0.000 1.407 198 I HN 0.202 nan 8.210 nan 0.000 0.516 199 S N 1.861 117.551 115.700 -0.016 0.000 2.524 199 S HA 0.089 4.557 4.470 -0.003 0.000 0.222 199 S C 0.303 174.920 174.600 0.028 0.000 1.040 199 S CA -0.330 57.901 58.200 0.051 0.000 0.915 199 S CB 0.161 63.416 63.200 0.091 0.000 0.831 199 S HN 0.660 nan 8.310 nan 0.000 0.492 200 D N 1.974 122.375 120.400 0.003 0.000 2.454 200 D HA 0.373 5.011 4.640 -0.003 0.000 0.225 200 D C 0.478 176.766 176.300 -0.019 0.000 1.081 200 D CA -0.794 53.203 54.000 -0.004 0.000 0.864 200 D CB 0.840 41.637 40.800 -0.005 0.000 1.040 200 D HN 0.273 nan 8.370 nan 0.000 0.517 201 I N 1.707 122.263 120.570 -0.024 0.000 3.812 201 I HA 0.124 4.292 4.170 -0.003 0.000 0.320 201 I C 1.470 177.562 176.117 -0.041 0.000 1.276 201 I CA -0.117 61.160 61.300 -0.039 0.000 1.164 201 I CB -0.507 37.462 38.000 -0.051 0.000 1.009 201 I HN 0.145 nan 8.210 nan 0.000 0.431 202 V N 2.203 122.097 119.914 -0.033 0.000 2.453 202 V HA -0.159 3.959 4.120 -0.003 0.000 0.252 202 V C 0.046 176.120 176.094 -0.033 0.000 1.068 202 V CA 2.146 64.427 62.300 -0.031 0.000 1.070 202 V CB -1.753 30.056 31.823 -0.023 0.000 0.664 202 V HN 0.395 nan 8.190 nan 0.000 0.461 203 P HA -0.052 nan 4.420 nan 0.000 0.223 203 P C 1.663 178.940 177.300 -0.039 0.000 1.151 203 P CA 0.985 64.065 63.100 -0.034 0.000 0.787 203 P CB -0.048 31.631 31.700 -0.034 0.000 0.788 204 L N -1.478 119.718 121.223 -0.044 0.000 2.456 204 L HA -0.056 4.283 4.340 -0.003 0.000 0.224 204 L C 2.208 179.050 176.870 -0.048 0.000 1.148 204 L CA 0.678 55.488 54.840 -0.050 0.000 0.825 204 L CB -0.888 41.136 42.059 -0.059 0.000 0.937 204 L HN -0.020 nan 8.230 nan 0.000 0.450 205 A N -0.613 122.181 122.820 -0.043 0.000 2.015 205 A HA -0.189 4.129 4.320 -0.003 0.000 0.219 205 A C 2.320 179.882 177.584 -0.036 0.000 1.163 205 A CA 1.472 53.485 52.037 -0.041 0.000 0.646 205 A CB -0.903 18.076 19.000 -0.036 0.000 0.806 205 A HN 0.542 nan 8.150 nan 0.000 0.448 206 C N -0.546 118.734 119.300 -0.034 0.000 2.432 206 C HA 0.068 4.526 4.460 -0.003 0.000 0.282 206 C C 1.335 176.305 174.990 -0.032 0.000 1.388 206 C CA 0.057 59.057 59.018 -0.031 0.000 1.777 206 C CB -1.477 26.245 27.740 -0.030 0.000 1.882 206 C HN 0.509 nan 8.230 nan 0.000 0.520 207 L N 2.185 123.385 121.223 -0.038 0.000 2.648 207 L HA 0.104 4.442 4.340 -0.003 0.000 0.238 207 L C 1.671 178.516 176.870 -0.041 0.000 1.316 207 L CA 0.053 54.869 54.840 -0.040 0.000 1.241 207 L CB -0.676 41.355 42.059 -0.047 0.000 1.499 207 L HN 0.419 nan 8.230 nan 0.000 0.411 208 T N -4.031 110.503 114.554 -0.034 0.000 3.055 208 T HA -0.078 4.270 4.350 -0.003 0.000 0.265 208 T C 1.557 176.239 174.700 -0.030 0.000 1.111 208 T CA 0.496 62.577 62.100 -0.032 0.000 1.118 208 T CB -0.003 68.849 68.868 -0.026 0.000 0.909 208 T HN 0.343 nan 8.240 nan 0.000 0.501 209 K N 0.505 120.889 120.400 -0.028 0.000 2.486 209 K HA 0.248 4.566 4.320 -0.003 0.000 0.194 209 K C 0.362 176.942 176.600 -0.032 0.000 1.033 209 K CA -0.077 56.196 56.287 -0.025 0.000 1.004 209 K CB -0.277 32.213 32.500 -0.017 0.000 0.798 209 K HN 0.407 nan 8.250 nan 0.000 0.495 210 L N 1.748 122.945 121.223 -0.045 0.000 2.540 210 L HA -0.125 4.213 4.340 -0.003 0.000 0.276 210 L C 1.311 178.144 176.870 -0.062 0.000 1.212 210 L CA 0.436 55.240 54.840 -0.060 0.000 0.893 210 L CB 0.511 42.523 42.059 -0.078 0.000 1.138 210 L HN 0.223 nan 8.230 nan 0.000 0.491 211 Q N 1.615 121.379 119.800 -0.061 0.000 2.442 211 Q HA 0.177 4.515 4.340 -0.003 0.000 0.228 211 Q C -0.275 175.667 176.000 -0.096 0.000 0.902 211 Q CA 0.368 56.136 55.803 -0.058 0.000 0.933 211 Q CB 0.679 29.400 28.738 -0.028 0.000 1.071 211 Q HN 0.607 nan 8.270 nan 0.000 0.562 212 N N 0.865 119.490 118.700 -0.125 0.000 2.399 212 N HA 0.410 5.148 4.740 -0.003 0.000 0.280 212 N C -1.752 173.516 175.510 -0.403 0.000 1.008 212 N CA -0.313 52.590 53.050 -0.246 0.000 0.894 212 N CB 2.580 41.019 38.487 -0.081 0.000 1.273 212 N HN -0.028 nan 8.380 nan 0.000 0.486 213 L N 2.791 123.637 121.223 -0.628 0.000 2.470 213 L HA 0.494 4.832 4.340 -0.003 0.000 0.268 213 L C -1.967 174.533 176.870 -0.616 0.000 0.964 213 L CA -0.613 53.939 54.840 -0.480 0.000 0.839 213 L CB 1.130 43.039 42.059 -0.250 0.000 1.276 213 L HN 0.393 nan 8.230 nan 0.000 0.403 214 Y N 5.969 126.243 120.300 -0.044 0.000 2.326 214 Y HA 0.569 5.117 4.550 -0.003 0.000 0.331 214 Y C 0.360 176.217 175.900 -0.072 0.000 0.962 214 Y CA -0.605 57.473 58.100 -0.037 0.000 1.167 214 Y CB 1.672 40.129 38.460 -0.006 0.000 1.148 214 Y HN 0.489 nan 8.280 nan 0.000 0.463 215 L N 1.289 122.519 121.223 0.011 0.000 3.259 215 L HA 0.224 4.562 4.340 -0.003 0.000 0.292 215 L C 0.383 177.183 176.870 -0.116 0.000 1.219 215 L CA -0.054 54.759 54.840 -0.045 0.000 1.035 215 L CB 0.655 42.684 42.059 -0.050 0.000 1.424 215 L HN 0.502 nan 8.230 nan 0.000 0.603 216 S N 0.991 116.537 115.700 -0.256 0.000 2.542 216 S HA -0.041 4.427 4.470 -0.003 0.000 0.287 216 S C 0.584 174.990 174.600 -0.323 0.000 1.315 216 S CA 0.398 58.258 58.200 -0.568 0.000 1.037 216 S CB 0.138 62.548 63.200 -1.318 0.000 0.822 216 S HN 0.340 nan 8.310 nan 0.000 0.513 217 K N 0.778 121.018 120.400 -0.267 0.000 3.257 217 K HA -0.230 4.088 4.320 -0.003 0.000 0.270 217 K C -0.110 176.463 176.600 -0.045 0.000 0.984 217 K CA 0.381 56.605 56.287 -0.106 0.000 0.739 217 K CB -1.400 31.046 32.500 -0.090 0.000 1.351 217 K HN 0.454 nan 8.250 nan 0.000 0.463 218 N N -0.235 118.459 118.700 -0.011 0.000 2.992 218 N HA 0.296 5.034 4.740 -0.003 0.000 0.338 218 N C -0.069 175.584 175.510 0.238 0.000 1.376 218 N CA -0.552 52.509 53.050 0.019 0.000 0.778 218 N CB 0.551 39.018 38.487 -0.034 0.000 1.232 218 N HN 0.169 nan 8.380 nan 0.000 0.581 219 H N 0.126 119.200 119.070 0.007 0.000 2.502 219 H HA 0.465 5.020 4.556 -0.003 0.000 0.268 219 H C -0.443 174.919 175.328 0.057 0.000 1.177 219 H CA -0.250 55.809 56.048 0.019 0.000 0.961 219 H CB -0.334 29.431 29.762 0.006 0.000 1.737 219 H HN 0.259 nan 8.280 nan 0.000 0.569 220 I N 1.085 121.780 120.570 0.209 0.000 2.365 220 I HA 0.088 4.256 4.170 -0.003 0.000 0.291 220 I C 0.976 177.285 176.117 0.319 0.000 1.004 220 I CA 0.027 61.453 61.300 0.209 0.000 1.311 220 I CB 1.430 39.533 38.000 0.173 0.000 1.401 220 I HN 0.196 nan 8.210 nan 0.000 0.491 221 S N 1.657 117.503 115.700 0.242 0.000 2.687 221 S HA 0.164 4.632 4.470 -0.003 0.000 0.247 221 S C 0.011 174.744 174.600 0.222 0.000 1.050 221 S CA -0.384 57.968 58.200 0.254 0.000 1.063 221 S CB 0.293 63.554 63.200 0.102 0.000 1.039 221 S HN 0.647 nan 8.310 nan 0.000 0.580 222 D N 1.200 121.672 120.400 0.120 0.000 2.469 222 D HA 0.385 5.023 4.640 -0.003 0.000 0.251 222 D C 0.328 176.592 176.300 -0.060 0.000 1.173 222 D CA -0.473 53.545 54.000 0.031 0.000 0.882 222 D CB 1.038 41.852 40.800 0.023 0.000 1.129 222 D HN 0.181 nan 8.370 nan 0.000 0.549 223 L N 3.223 124.352 121.223 -0.156 0.000 2.592 223 L HA 0.209 4.547 4.340 -0.003 0.000 0.227 223 L C 2.204 178.988 176.870 -0.143 0.000 1.127 223 L CA -0.102 54.593 54.840 -0.241 0.000 0.884 223 L CB 0.106 41.900 42.059 -0.442 0.000 1.065 223 L HN 0.202 nan 8.230 nan 0.000 0.457 224 R N 0.947 121.394 120.500 -0.088 0.000 2.117 224 R HA -0.158 4.180 4.340 -0.003 0.000 0.243 224 R C 2.198 178.463 176.300 -0.059 0.000 1.143 224 R CA 1.547 57.610 56.100 -0.062 0.000 0.968 224 R CB -0.379 29.899 30.300 -0.037 0.000 0.863 224 R HN 0.325 nan 8.270 nan 0.000 0.444 225 A N 0.579 123.364 122.820 -0.058 0.000 2.235 225 A HA 0.031 4.349 4.320 -0.003 0.000 0.208 225 A C 1.720 179.267 177.584 -0.062 0.000 1.172 225 A CA 0.609 52.615 52.037 -0.052 0.000 0.786 225 A CB -0.167 18.806 19.000 -0.044 0.000 0.804 225 A HN 0.183 nan 8.150 nan 0.000 0.479 226 L N -1.739 119.436 121.223 -0.080 0.000 2.607 226 L HA -0.002 4.336 4.340 -0.003 0.000 0.228 226 L C 2.175 178.999 176.870 -0.076 0.000 1.123 226 L CA -0.028 54.761 54.840 -0.086 0.000 0.890 226 L CB -0.289 41.700 42.059 -0.115 0.000 1.103 226 L HN 0.553 nan 8.230 nan 0.000 0.468 227 C N 0.631 119.891 119.300 -0.067 0.000 2.419 227 C HA -0.044 4.414 4.460 -0.003 0.000 0.281 227 C C 2.473 177.436 174.990 -0.046 0.000 1.336 227 C CA 1.215 60.199 59.018 -0.056 0.000 1.770 227 C CB -0.986 26.726 27.740 -0.046 0.000 1.929 227 C HN 0.639 nan 8.230 nan 0.000 0.509 228 G N -0.499 108.275 108.800 -0.044 0.000 3.042 228 G HA2 0.216 4.174 3.960 -0.003 0.000 0.212 228 G HA3 0.216 4.174 3.960 -0.003 0.000 0.212 228 G C 0.623 175.500 174.900 -0.038 0.000 1.166 228 G CA -0.166 44.912 45.100 -0.036 0.000 0.767 228 G HN 0.536 nan 8.290 nan 0.000 0.546 229 L N 1.462 122.657 121.223 -0.047 0.000 2.391 229 L HA 0.196 4.534 4.340 -0.003 0.000 0.249 229 L C 1.120 177.963 176.870 -0.045 0.000 1.308 229 L CA -0.302 54.509 54.840 -0.049 0.000 1.209 229 L CB 0.377 42.399 42.059 -0.062 0.000 1.401 229 L HN 0.027 nan 8.230 nan 0.000 0.416 230 K N 0.354 120.733 120.400 -0.035 0.000 2.487 230 K HA 0.074 4.392 4.320 -0.003 0.000 0.192 230 K C 0.706 177.290 176.600 -0.027 0.000 1.027 230 K CA 0.214 56.483 56.287 -0.030 0.000 1.054 230 K CB 0.266 32.752 32.500 -0.023 0.000 0.824 230 K HN 0.490 nan 8.250 nan 0.000 0.510 231 N N 0.924 119.606 118.700 -0.030 0.000 2.336 231 N HA 0.054 4.793 4.740 -0.003 0.000 0.189 231 N C 0.481 175.970 175.510 -0.035 0.000 1.113 231 N CA 0.053 53.087 53.050 -0.027 0.000 0.858 231 N CB 0.371 38.844 38.487 -0.024 0.000 0.970 231 N HN 0.138 nan 8.380 nan 0.000 0.471 232 L N 0.833 122.027 121.223 -0.047 0.000 2.525 232 L HA -0.071 4.267 4.340 -0.003 0.000 0.278 232 L C 1.174 178.015 176.870 -0.048 0.000 1.218 232 L CA 0.402 55.205 54.840 -0.061 0.000 0.878 232 L CB 0.503 42.516 42.059 -0.077 0.000 1.127 232 L HN -0.065 nan 8.230 nan 0.000 0.492 233 D N 0.876 121.245 120.400 -0.052 0.000 2.597 233 D HA 0.154 4.792 4.640 -0.003 0.000 0.261 233 D C -0.487 175.792 176.300 -0.035 0.000 1.023 233 D CA 0.490 54.472 54.000 -0.031 0.000 0.927 233 D CB 0.823 41.612 40.800 -0.017 0.000 1.168 233 D HN 0.146 nan 8.370 nan 0.000 0.491 234 V N 1.455 121.326 119.914 -0.071 0.000 2.588 234 V HA 0.596 4.714 4.120 -0.003 0.000 0.304 234 V C -1.194 174.788 176.094 -0.187 0.000 1.042 234 V CA -0.857 61.391 62.300 -0.085 0.000 0.877 234 V CB 2.283 34.075 31.823 -0.052 0.000 0.996 234 V HN 0.052 nan 8.190 nan 0.000 0.425 235 L N 3.887 125.032 121.223 -0.129 0.000 2.482 235 L HA 0.694 5.032 4.340 -0.003 0.000 0.263 235 L C -1.025 175.831 176.870 -0.024 0.000 0.957 235 L CA 0.086 54.836 54.840 -0.149 0.000 0.836 235 L CB 2.447 44.446 42.059 -0.100 0.000 1.324 235 L HN 0.732 nan 8.230 nan 0.000 0.406 236 E N 5.472 125.672 120.200 -0.000 0.000 2.246 236 E HA 0.491 4.839 4.350 -0.003 0.000 0.266 236 E C -0.745 175.896 176.600 0.068 0.000 0.880 236 E CA -0.389 56.108 56.400 0.161 0.000 0.762 236 E CB 2.297 32.194 29.700 0.329 0.000 1.180 236 E HN 0.667 nan 8.360 nan 0.000 0.416 237 L N 3.186 124.495 121.223 0.142 0.000 3.429 237 L HA 0.238 4.576 4.340 -0.003 0.000 0.311 237 L C -0.160 176.832 176.870 0.203 0.000 1.274 237 L CA -0.393 54.526 54.840 0.131 0.000 1.037 237 L CB 0.205 42.379 42.059 0.192 0.000 1.433 237 L HN 0.460 nan 8.230 nan 0.000 0.614 238 F N -1.550 118.511 119.950 0.186 0.000 2.406 238 F HA 0.452 4.977 4.527 -0.003 0.000 0.327 238 F C 1.284 177.183 175.800 0.164 0.000 1.153 238 F CA -0.549 57.585 58.000 0.223 0.000 1.218 238 F CB 0.236 39.358 39.000 0.203 0.000 1.215 238 F HN 0.032 nan 8.300 nan 0.000 0.570 239 S N 0.572 116.462 115.700 0.317 0.000 3.711 239 S HA -0.196 4.272 4.470 -0.003 0.000 0.374 239 S C -0.286 174.250 174.600 -0.106 0.000 0.969 239 S CA 0.260 58.476 58.200 0.026 0.000 1.198 239 S CB -1.763 61.566 63.200 0.215 0.000 0.903 239 S HN 0.719 nan 8.310 nan 0.000 0.493 240 Q N 1.092 120.788 119.800 -0.173 0.000 2.368 240 Q HA 0.385 4.723 4.340 -0.003 0.000 0.237 240 Q C 0.466 176.399 176.000 -0.113 0.000 0.987 240 Q CA 0.059 55.830 55.803 -0.055 0.000 0.896 240 Q CB 0.494 29.283 28.738 0.085 0.000 1.241 240 Q HN 0.413 nan 8.270 nan 0.000 0.485 241 E N 0.782 120.963 120.200 -0.031 0.000 2.437 241 E HA 0.442 4.790 4.350 -0.003 0.000 0.238 241 E C -1.166 175.326 176.600 -0.179 0.000 0.969 241 E CA -0.477 55.840 56.400 -0.138 0.000 0.759 241 E CB 1.475 31.068 29.700 -0.179 0.000 1.283 241 E HN 0.562 nan 8.360 nan 0.000 0.416 242 A N 3.012 125.774 122.820 -0.097 0.000 2.331 242 A HA 0.534 4.852 4.320 -0.003 0.000 0.283 242 A C -0.503 176.998 177.584 -0.138 0.000 1.142 242 A CA -0.505 51.493 52.037 -0.065 0.000 0.812 242 A CB 0.444 19.457 19.000 0.021 0.000 1.074 242 A HN 0.394 nan 8.150 nan 0.000 0.497 243 L N 2.955 124.105 121.223 -0.122 0.000 2.349 243 L HA 0.463 4.801 4.340 -0.003 0.000 0.278 243 L C -0.770 176.073 176.870 -0.045 0.000 0.996 243 L CA -0.482 54.290 54.840 -0.113 0.000 0.825 243 L CB 1.363 43.336 42.059 -0.143 0.000 1.243 243 L HN 0.682 nan 8.230 nan 0.000 0.412 244 N N 3.494 122.175 118.700 -0.032 0.000 2.513 244 N HA 0.244 4.983 4.740 -0.003 0.000 0.274 244 N C -0.510 175.003 175.510 0.005 0.000 1.189 244 N CA -0.346 52.708 53.050 0.007 0.000 0.975 244 N CB 0.967 39.475 38.487 0.035 0.000 1.157 244 N HN 0.495 nan 8.380 nan 0.000 0.465 245 K N 1.600 122.011 120.400 0.019 0.000 2.489 245 K HA 0.098 4.416 4.320 -0.003 0.000 0.278 245 K C -2.110 174.501 176.600 0.019 0.000 1.000 245 K CA -0.857 55.441 56.287 0.019 0.000 1.012 245 K CB -0.019 32.495 32.500 0.024 0.000 0.903 245 K HN 0.330 nan 8.250 nan 0.000 0.485 246 P HA -0.015 nan 4.420 nan 0.000 0.267 246 P C -0.441 176.877 177.300 0.031 0.000 1.200 246 P CA 0.174 63.286 63.100 0.019 0.000 0.772 246 P CB 0.356 32.070 31.700 0.023 0.000 0.855 247 I N -1.509 119.083 120.570 0.037 0.000 3.108 247 I HA 0.522 4.690 4.170 -0.003 0.000 0.312 247 I C -0.369 175.786 176.117 0.064 0.000 1.095 247 I CA -1.289 60.039 61.300 0.047 0.000 1.000 247 I CB 1.896 39.925 38.000 0.048 0.000 1.229 247 I HN 0.049 nan 8.210 nan 0.000 0.454 248 N N 2.152 120.894 118.700 0.069 0.000 2.518 248 N HA 0.036 4.774 4.740 -0.003 0.000 0.266 248 N C -0.369 175.217 175.510 0.126 0.000 1.196 248 N CA -0.057 53.055 53.050 0.102 0.000 0.947 248 N CB 0.384 38.917 38.487 0.077 0.000 1.098 248 N HN 0.658 nan 8.380 nan 0.000 0.450 249 H N 2.316 121.456 119.070 0.115 0.000 2.928 249 H HA -0.009 4.545 4.556 -0.003 0.000 0.338 249 H C -0.619 174.767 175.328 0.096 0.000 1.047 249 H CA 0.614 56.735 56.048 0.122 0.000 1.435 249 H CB 0.686 30.631 29.762 0.305 0.000 1.428 249 H HN 0.459 nan 8.280 nan 0.000 0.590 250 Q N 2.803 122.271 119.800 -0.553 0.000 2.456 250 Q HA 0.150 4.488 4.340 -0.003 0.000 0.283 250 Q C 0.826 176.465 176.000 -0.601 0.000 1.084 250 Q CA -0.610 54.909 55.803 -0.473 0.000 0.801 250 Q CB 1.881 30.530 28.738 -0.148 0.000 1.434 250 Q HN 0.757 nan 8.270 nan 0.000 0.419 251 S N 0.065 115.592 115.700 -0.288 0.000 2.453 251 S HA -0.020 4.449 4.470 -0.003 0.000 0.231 251 S C 0.430 175.063 174.600 0.055 0.000 1.005 251 S CA 0.585 58.729 58.200 -0.093 0.000 0.949 251 S CB -0.061 63.161 63.200 0.037 0.000 0.774 251 S HN 0.514 nan 8.310 nan 0.000 0.510 252 N N 1.475 120.211 118.700 0.060 0.000 2.626 252 N HA 0.428 5.166 4.740 -0.003 0.000 0.242 252 N C -1.844 173.718 175.510 0.087 0.000 1.005 252 N CA -0.282 52.839 53.050 0.118 0.000 0.905 252 N CB 1.581 40.129 38.487 0.101 0.000 1.128 252 N HN 0.227 nan 8.380 nan 0.000 0.512 253 L N 2.714 124.024 121.223 0.144 0.000 2.282 253 L HA 0.457 4.796 4.340 -0.003 0.000 0.288 253 L C -0.719 176.296 176.870 0.242 0.000 1.033 253 L CA -0.607 54.328 54.840 0.159 0.000 0.807 253 L CB 1.478 43.634 42.059 0.161 0.000 1.209 253 L HN 0.088 nan 8.230 nan 0.000 0.423 254 V N 5.669 125.684 119.914 0.167 0.000 2.417 254 V HA 0.596 4.714 4.120 -0.003 0.000 0.291 254 V C -0.578 175.620 176.094 0.173 0.000 1.024 254 V CA -0.663 61.721 62.300 0.140 0.000 0.861 254 V CB 1.801 33.663 31.823 0.065 0.000 0.985 254 V HN 0.462 nan 8.190 nan 0.000 0.436 255 V N 6.490 126.531 119.914 0.211 0.000 2.525 255 V HA 0.394 4.512 4.120 -0.003 0.000 0.299 255 V C -2.559 173.629 176.094 0.157 0.000 1.034 255 V CA -2.062 60.377 62.300 0.231 0.000 0.863 255 V CB 2.249 34.325 31.823 0.420 0.000 0.999 255 V HN 0.695 nan 8.190 nan 0.000 0.423 256 P HA 0.033 nan 4.420 nan 0.000 0.264 256 P C -0.306 177.070 177.300 0.127 0.000 1.193 256 P CA 0.092 63.248 63.100 0.094 0.000 0.763 256 P CB 0.289 32.038 31.700 0.081 0.000 0.810 257 N N 2.288 121.045 118.700 0.094 0.000 2.468 257 N HA 0.012 4.750 4.740 -0.003 0.000 0.265 257 N C 0.604 176.186 175.510 0.120 0.000 1.199 257 N CA 0.434 53.545 53.050 0.102 0.000 0.928 257 N CB 0.108 38.642 38.487 0.078 0.000 1.059 257 N HN 0.322 nan 8.380 nan 0.000 0.467 258 T N -0.702 113.948 114.554 0.161 0.000 3.085 258 T HA 0.186 4.534 4.350 -0.003 0.000 0.264 258 T C 0.287 175.016 174.700 0.049 0.000 1.019 258 T CA -0.383 61.777 62.100 0.100 0.000 0.910 258 T CB -0.254 68.680 68.868 0.110 0.000 1.059 258 T HN 0.093 nan 8.240 nan 0.000 0.542 259 V N 3.093 123.008 119.914 0.002 0.000 2.385 259 V HA 0.423 4.541 4.120 -0.003 0.000 0.269 259 V C -0.229 175.835 176.094 -0.049 0.000 1.043 259 V CA -0.665 61.554 62.300 -0.135 0.000 0.906 259 V CB 0.472 31.991 31.823 -0.507 0.000 0.995 259 V HN 0.275 nan 8.190 nan 0.000 0.467 260 K N 3.690 124.111 120.400 0.035 0.000 2.323 260 K HA 0.428 4.746 4.320 -0.003 0.000 0.259 260 K C -0.138 176.501 176.600 0.065 0.000 0.947 260 K CA -0.764 55.548 56.287 0.043 0.000 0.819 260 K CB 1.711 34.223 32.500 0.020 0.000 1.109 260 K HN 0.517 nan 8.250 nan 0.000 0.429 261 N N 0.791 119.527 118.700 0.060 0.000 2.235 261 N HA -0.033 4.705 4.740 -0.003 0.000 0.231 261 N C 1.091 176.573 175.510 -0.046 0.000 1.330 261 N CA 0.591 53.655 53.050 0.024 0.000 0.898 261 N CB 0.712 39.227 38.487 0.047 0.000 1.151 261 N HN 0.608 nan 8.380 nan 0.000 0.472 262 T N -2.022 112.489 114.554 -0.073 0.000 2.881 262 T HA -0.182 4.166 4.350 -0.003 0.000 0.270 262 T C 0.964 175.638 174.700 -0.043 0.000 1.068 262 T CA 1.462 63.516 62.100 -0.077 0.000 1.131 262 T CB -0.254 68.567 68.868 -0.078 0.000 0.871 262 T HN 0.663 nan 8.240 nan 0.000 0.479 263 D N 1.080 121.466 120.400 -0.024 0.000 2.349 263 D HA 0.197 4.836 4.640 -0.003 0.000 0.224 263 D C 1.675 177.970 176.300 -0.007 0.000 1.029 263 D CA 0.671 54.663 54.000 -0.013 0.000 0.879 263 D CB -0.692 40.105 40.800 -0.004 0.000 0.906 263 D HN 0.636 nan 8.370 nan 0.000 0.528 264 G N 0.232 109.028 108.800 -0.007 0.000 2.175 264 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.244 264 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.244 264 G C 0.333 175.240 174.900 0.012 0.000 0.982 264 G CA 0.285 45.385 45.100 0.000 0.000 0.641 264 G HN 0.687 nan 8.290 nan 0.000 0.527 265 S N 0.420 116.130 115.700 0.017 0.000 2.576 265 S HA 0.651 5.119 4.470 -0.003 0.000 0.276 265 S C 0.604 175.225 174.600 0.035 0.000 1.339 265 S CA -0.667 57.549 58.200 0.027 0.000 1.039 265 S CB 1.766 64.985 63.200 0.031 0.000 0.902 265 S HN 0.554 nan 8.310 nan 0.000 0.516 266 L N 2.217 123.467 121.223 0.045 0.000 2.416 266 L HA 0.221 4.560 4.340 -0.003 0.000 0.272 266 L C -0.260 176.635 176.870 0.042 0.000 1.161 266 L CA -0.611 54.260 54.840 0.052 0.000 0.845 266 L CB 0.513 42.629 42.059 0.094 0.000 1.119 266 L HN 0.486 nan 8.230 nan 0.000 0.464 267 V N 2.563 122.467 119.914 -0.016 0.000 2.432 267 V HA 0.129 4.247 4.120 -0.003 0.000 0.275 267 V C 0.508 176.529 176.094 -0.123 0.000 1.043 267 V CA -0.446 61.828 62.300 -0.044 0.000 0.925 267 V CB 1.340 33.096 31.823 -0.111 0.000 0.985 267 V HN 0.732 nan 8.190 nan 0.000 0.466 268 T N 8.291 122.787 114.554 -0.097 0.000 2.814 268 T HA 0.265 4.613 4.350 -0.003 0.000 0.297 268 T C -2.274 172.263 174.700 -0.272 0.000 0.956 268 T CA -0.647 61.279 62.100 -0.290 0.000 1.123 268 T CB 0.950 69.780 68.868 -0.063 0.000 0.902 268 T HN 0.488 nan 8.240 nan 0.000 0.528 269 P HA 0.147 nan 4.420 nan 0.000 0.269 269 P C 0.547 177.809 177.300 -0.064 0.000 1.209 269 P CA -0.077 62.927 63.100 -0.160 0.000 0.776 269 P CB 0.805 32.306 31.700 -0.331 0.000 0.876 270 E N 1.950 122.191 120.200 0.069 0.000 2.251 270 E HA 0.120 4.468 4.350 -0.003 0.000 0.194 270 E C 0.031 176.659 176.600 0.047 0.000 0.964 270 E CA 0.384 56.820 56.400 0.060 0.000 0.868 270 E CB 0.278 30.039 29.700 0.103 0.000 0.828 270 E HN 0.379 nan 8.360 nan 0.000 0.481 271 I N 1.546 122.163 120.570 0.078 0.000 2.619 271 I HA 0.368 4.536 4.170 -0.003 0.000 0.292 271 I C -0.933 175.263 176.117 0.132 0.000 1.100 271 I CA -0.856 60.492 61.300 0.079 0.000 1.043 271 I CB 2.280 40.324 38.000 0.073 0.000 1.239 271 I HN -0.064 nan 8.210 nan 0.000 0.420 272 I N 4.015 124.656 120.570 0.117 0.000 2.436 272 I HA 0.268 4.436 4.170 -0.003 0.000 0.289 272 I C 0.532 176.801 176.117 0.253 0.000 1.010 272 I CA -0.431 60.982 61.300 0.188 0.000 1.098 272 I CB 2.238 40.234 38.000 -0.006 0.000 1.266 272 I HN 0.685 nan 8.210 nan 0.000 0.434 273 S N 3.789 119.730 115.700 0.400 0.000 2.596 273 S HA 0.084 4.552 4.470 -0.003 0.000 0.260 273 S C 0.408 175.259 174.600 0.419 0.000 1.336 273 S CA -0.234 58.159 58.200 0.323 0.000 0.993 273 S CB 0.516 63.855 63.200 0.231 0.000 0.923 273 S HN 0.824 nan 8.310 nan 0.000 0.567 274 D N 0.331 120.875 120.400 0.241 0.000 2.751 274 D HA -0.201 4.438 4.640 -0.003 0.000 0.233 274 D C 0.121 176.594 176.300 0.289 0.000 1.149 274 D CA 1.379 55.516 54.000 0.228 0.000 0.682 274 D CB -1.494 39.406 40.800 0.167 0.000 1.068 274 D HN 0.933 nan 8.370 nan 0.000 0.429 275 D N -1.434 119.084 120.400 0.197 0.000 2.911 275 D HA -0.162 4.476 4.640 -0.003 0.000 0.227 275 D C 0.733 177.087 176.300 0.089 0.000 1.164 275 D CA 1.436 55.513 54.000 0.129 0.000 0.782 275 D CB -0.980 39.889 40.800 0.115 0.000 1.094 275 D HN 0.632 nan 8.370 nan 0.000 0.425 276 G N -0.314 108.510 108.800 0.040 0.000 2.634 276 G HA2 0.454 4.412 3.960 -0.003 0.000 0.255 276 G HA3 0.454 4.412 3.960 -0.003 0.000 0.255 276 G C -0.227 174.492 174.900 -0.301 0.000 1.205 276 G CA -0.239 44.652 45.100 -0.348 0.000 0.884 276 G HN 0.212 nan 8.290 nan 0.000 0.549 277 D N -1.204 118.969 120.400 -0.377 0.000 2.575 277 D HA 0.298 4.936 4.640 -0.003 0.000 0.236 277 D C -1.298 174.875 176.300 -0.211 0.000 1.075 277 D CA -0.248 53.621 54.000 -0.219 0.000 0.860 277 D CB 2.291 43.008 40.800 -0.139 0.000 1.475 277 D HN 0.220 nan 8.370 nan 0.000 0.474 278 Y N 0.968 121.108 120.300 -0.267 0.000 2.330 278 Y HA 0.279 4.827 4.550 -0.003 0.000 0.336 278 Y C -0.302 175.491 175.900 -0.180 0.000 1.036 278 Y CA -0.394 57.551 58.100 -0.258 0.000 1.125 278 Y CB 1.060 39.392 38.460 -0.214 0.000 1.194 278 Y HN 0.245 nan 8.280 nan 0.000 0.469 279 E N 5.725 125.593 120.200 -0.554 0.000 2.923 279 E HA 0.097 4.445 4.350 -0.003 0.000 0.266 279 E C -0.906 175.289 176.600 -0.674 0.000 1.157 279 E CA -0.598 55.501 56.400 -0.503 0.000 0.795 279 E CB 0.876 30.416 29.700 -0.267 0.000 1.454 279 E HN 0.547 nan 8.360 nan 0.000 0.386 280 K N 3.000 122.770 120.400 -1.049 0.000 2.510 280 K HA -0.084 4.234 4.320 -0.003 0.000 0.272 280 K C -1.569 174.814 176.600 -0.360 0.000 1.025 280 K CA -0.065 55.757 56.287 -0.775 0.000 1.134 280 K CB 0.513 32.734 32.500 -0.465 0.000 0.827 280 K HN 0.216 nan 8.250 nan 0.000 0.485 281 P HA 0.115 nan 4.420 nan 0.000 0.263 281 P C -1.016 176.238 177.300 -0.076 0.000 1.448 281 P CA -0.059 62.961 63.100 -0.134 0.000 0.983 281 P CB 0.375 32.046 31.700 -0.049 0.000 1.481 282 N N -0.051 118.542 118.700 -0.179 0.000 2.314 282 N HA 0.271 5.009 4.740 -0.003 0.000 0.304 282 N C -0.667 174.790 175.510 -0.088 0.000 1.073 282 N CA -0.624 52.375 53.050 -0.084 0.000 0.822 282 N CB 2.618 41.057 38.487 -0.080 0.000 1.280 282 N HN -0.248 nan 8.380 nan 0.000 0.489 283 V N 1.635 121.482 119.914 -0.111 0.000 2.509 283 V HA 0.346 4.464 4.120 -0.003 0.000 0.284 283 V C 0.297 176.174 176.094 -0.362 0.000 1.047 283 V CA -0.354 61.727 62.300 -0.365 0.000 0.952 283 V CB 0.865 32.244 31.823 -0.740 0.000 0.988 283 V HN 0.453 nan 8.190 nan 0.000 0.469 284 K N 4.359 124.476 120.400 -0.472 0.000 2.397 284 K HA 0.509 4.827 4.320 -0.003 0.000 0.253 284 K C -1.459 174.971 176.600 -0.284 0.000 0.932 284 K CA -0.499 55.657 56.287 -0.218 0.000 0.795 284 K CB 2.229 34.655 32.500 -0.123 0.000 1.159 284 K HN 0.614 nan 8.250 nan 0.000 0.424 285 W N 2.036 123.367 121.300 0.052 0.000 2.761 285 W HA 0.236 4.894 4.660 -0.003 0.000 0.340 285 W C -0.109 176.475 176.519 0.109 0.000 1.072 285 W CA -0.583 56.804 57.345 0.070 0.000 1.215 285 W CB 1.644 31.137 29.460 0.054 0.000 1.420 285 W HN 0.541 nan 8.180 nan 0.000 0.519 286 H N 3.660 122.874 119.070 0.240 0.000 2.623 286 H HA 0.381 4.935 4.556 -0.003 0.000 0.299 286 H C -1.087 174.339 175.328 0.162 0.000 1.052 286 H CA -0.222 55.919 56.048 0.155 0.000 1.231 286 H CB 0.481 30.300 29.762 0.096 0.000 1.389 286 H HN 0.313 nan 8.280 nan 0.000 0.469 287 L N 8.920 130.046 121.223 -0.160 0.000 2.504 287 L HA 0.248 4.586 4.340 -0.003 0.000 0.249 287 L C -1.573 175.229 176.870 -0.112 0.000 1.120 287 L CA -1.710 53.070 54.840 -0.100 0.000 0.997 287 L CB 1.363 43.479 42.059 0.095 0.000 1.349 287 L HN 0.532 nan 8.230 nan 0.000 0.439 288 P HA -0.166 nan 4.420 nan 0.000 0.219 288 P C 0.100 177.424 177.300 0.041 0.000 1.146 288 P CA 1.223 64.250 63.100 -0.121 0.000 0.808 288 P CB 0.232 31.858 31.700 -0.122 0.000 0.779 289 E N -0.939 119.280 120.200 0.032 0.000 2.244 289 E HA 0.268 4.616 4.350 -0.003 0.000 0.266 289 E C -0.978 175.619 176.600 -0.005 0.000 0.914 289 E CA -1.335 55.092 56.400 0.045 0.000 0.794 289 E CB 1.247 30.956 29.700 0.015 0.000 1.210 289 E HN -0.107 nan 8.360 nan 0.000 0.414 290 F N 1.702 121.478 119.950 -0.291 0.000 2.518 290 F HA 0.258 4.783 4.527 -0.003 0.000 0.359 290 F C -0.124 175.491 175.800 -0.309 0.000 1.118 290 F CA 0.689 58.318 58.000 -0.618 0.000 1.287 290 F CB 1.287 39.975 39.000 -0.521 0.000 1.132 290 F HN 0.477 nan 8.300 nan 0.000 0.587 291 T N 5.137 118.988 114.554 -1.173 0.000 2.933 291 T HA 0.224 4.572 4.350 -0.003 0.000 0.305 291 T C 0.498 174.377 174.700 -1.369 0.000 1.092 291 T CA -0.526 61.022 62.100 -0.919 0.000 1.008 291 T CB 0.793 69.397 68.868 -0.439 0.000 1.102 291 T HN 0.774 nan 8.240 nan 0.000 0.469 292 N N 2.320 120.482 118.700 -0.897 0.000 2.515 292 N HA 0.034 4.772 4.740 -0.003 0.000 0.185 292 N C 0.072 175.390 175.510 -0.319 0.000 1.109 292 N CA -0.103 52.626 53.050 -0.535 0.000 0.903 292 N CB 0.440 38.859 38.487 -0.114 0.000 0.969 292 N HN 0.815 nan 8.380 nan 0.000 0.450 293 E N -0.112 119.888 120.200 -0.333 0.000 2.390 293 E HA 0.472 4.821 4.350 -0.003 0.000 0.280 293 E C -1.158 175.254 176.600 -0.314 0.000 0.992 293 E CA -1.188 55.052 56.400 -0.267 0.000 0.790 293 E CB 2.124 31.716 29.700 -0.181 0.000 1.248 293 E HN -0.031 nan 8.360 nan 0.000 0.447 294 V N -0.955 118.733 119.914 -0.376 0.000 3.141 294 V HA 0.975 5.093 4.120 -0.003 0.000 0.312 294 V C -0.601 175.350 176.094 -0.239 0.000 1.157 294 V CA -0.054 61.982 62.300 -0.441 0.000 1.041 294 V CB 1.443 32.598 31.823 -1.114 0.000 1.071 294 V HN 1.196 nan 8.190 nan 0.000 0.441 295 S N 0.798 116.519 115.700 0.035 0.000 2.587 295 S HA 0.899 5.367 4.470 -0.003 0.000 0.269 295 S C -1.227 173.626 174.600 0.423 0.000 1.154 295 S CA -0.573 57.700 58.200 0.121 0.000 0.824 295 S CB 1.684 64.866 63.200 -0.031 0.000 1.118 295 S HN 2.247 nan 8.310 nan 0.000 0.462 296 F N -0.818 119.258 119.950 0.210 0.000 2.613 296 F HA 0.852 5.377 4.527 -0.003 0.000 0.310 296 F C -1.283 174.579 175.800 0.103 0.000 1.085 296 F CA -1.397 56.700 58.000 0.161 0.000 0.945 296 F CB 0.825 39.913 39.000 0.147 0.000 1.298 296 F HN 0.617 nan 8.300 nan 0.000 0.455 297 I N 2.942 123.640 120.570 0.212 0.000 2.460 297 I HA 0.543 4.711 4.170 -0.003 0.000 0.298 297 I C -0.922 175.306 176.117 0.186 0.000 0.989 297 I CA -0.912 60.421 61.300 0.055 0.000 1.173 297 I CB 1.791 39.798 38.000 0.011 0.000 1.338 297 I HN 0.703 nan 8.210 nan 0.000 0.456 298 F N 5.015 124.979 119.950 0.024 0.000 2.593 298 F HA 0.729 5.254 4.527 -0.003 0.000 0.320 298 F C -1.391 174.492 175.800 0.138 0.000 1.060 298 F CA -1.320 56.703 58.000 0.039 0.000 0.940 298 F CB 1.325 40.290 39.000 -0.057 0.000 1.268 298 F HN 0.377 nan 8.300 nan 0.000 0.475 299 Y N 1.661 122.084 120.300 0.204 0.000 2.313 299 Y HA 0.488 5.036 4.550 -0.003 0.000 0.320 299 Y C -1.710 174.300 175.900 0.182 0.000 1.171 299 Y CA -0.427 57.769 58.100 0.159 0.000 1.093 299 Y CB 1.536 40.054 38.460 0.097 0.000 1.224 299 Y HN 0.950 nan 8.280 nan 0.000 0.421 300 Q N 8.739 128.388 119.800 -0.252 0.000 2.268 300 Q HA 0.528 4.866 4.340 -0.003 0.000 0.266 300 Q C -3.002 172.912 176.000 -0.143 0.000 1.006 300 Q CA -2.141 53.629 55.803 -0.056 0.000 0.824 300 Q CB 2.916 31.746 28.738 0.154 0.000 1.306 300 Q HN 0.382 nan 8.270 nan 0.000 0.424 301 P HA 0.119 nan 4.420 nan 0.000 0.269 301 P C -0.976 176.338 177.300 0.025 0.000 1.209 301 P CA -0.143 62.934 63.100 -0.038 0.000 0.776 301 P CB 0.915 32.626 31.700 0.018 0.000 0.876 302 V N 2.257 122.186 119.914 0.025 0.000 2.808 302 V HA 0.364 4.482 4.120 -0.003 0.000 0.308 302 V C -0.233 175.861 176.094 0.000 0.000 1.099 302 V CA -0.345 61.965 62.300 0.017 0.000 0.920 302 V CB 2.597 34.424 31.823 0.007 0.000 1.014 302 V HN 0.507 nan 8.190 nan 0.000 0.425 303 T N 5.820 120.369 114.554 -0.008 0.000 2.807 303 T HA 0.731 5.080 4.350 -0.003 0.000 0.279 303 T C -0.593 174.091 174.700 -0.027 0.000 0.993 303 T CA -0.234 61.859 62.100 -0.012 0.000 0.970 303 T CB 1.042 69.908 68.868 -0.004 0.000 0.950 303 T HN 0.430 nan 8.240 nan 0.000 0.441 304 I N 2.590 123.139 120.570 -0.034 0.000 2.468 304 I HA 0.538 4.706 4.170 -0.003 0.000 0.285 304 I C 0.978 177.074 176.117 -0.036 0.000 1.039 304 I CA -0.604 60.671 61.300 -0.042 0.000 1.074 304 I CB 1.389 39.353 38.000 -0.060 0.000 1.228 304 I HN 0.906 nan 8.210 nan 0.000 0.436 305 G N 6.375 115.157 108.800 -0.029 0.000 2.561 305 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.289 305 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.289 305 G C 0.435 175.323 174.900 -0.019 0.000 1.169 305 G CA 0.102 45.187 45.100 -0.025 0.000 0.980 305 G HN 0.657 nan 8.290 nan 0.000 0.550 306 K N 1.535 121.924 120.400 -0.018 0.000 2.437 306 K HA 0.570 4.889 4.320 -0.003 0.000 0.205 306 K C 0.568 177.160 176.600 -0.012 0.000 1.026 306 K CA 0.518 56.798 56.287 -0.011 0.000 1.153 306 K CB 0.840 33.335 32.500 -0.008 0.000 0.863 306 K HN 0.767 nan 8.250 nan 0.000 0.502 307 A N 1.554 124.362 122.820 -0.020 0.000 2.317 307 A HA 0.470 4.788 4.320 -0.003 0.000 0.327 307 A C -0.782 176.795 177.584 -0.012 0.000 1.178 307 A CA -0.591 51.433 52.037 -0.021 0.000 0.817 307 A CB 0.677 19.651 19.000 -0.044 0.000 1.189 307 A HN 0.113 nan 8.150 nan 0.000 0.489 308 K N 1.160 121.562 120.400 0.002 0.000 2.450 308 K HA 0.653 4.971 4.320 -0.003 0.000 0.257 308 K C -0.503 176.114 176.600 0.028 0.000 0.953 308 K CA -0.155 56.141 56.287 0.014 0.000 0.844 308 K CB 2.146 34.658 32.500 0.020 0.000 1.103 308 K HN 0.856 nan 8.250 nan 0.000 0.429 309 A N 2.930 125.769 122.820 0.032 0.000 2.435 309 A HA 0.696 5.014 4.320 -0.003 0.000 0.296 309 A C -1.012 176.607 177.584 0.058 0.000 1.147 309 A CA -0.953 51.122 52.037 0.064 0.000 0.775 309 A CB 1.190 20.225 19.000 0.059 0.000 1.340 309 A HN 0.722 nan 8.150 nan 0.000 0.427 310 R N 0.390 120.946 120.500 0.094 0.000 2.312 310 R HA 0.288 4.626 4.340 -0.003 0.000 0.310 310 R C -1.469 174.917 176.300 0.143 0.000 1.064 310 R CA -0.295 55.801 56.100 -0.006 0.000 0.983 310 R CB 1.102 31.389 30.300 -0.022 0.000 1.139 310 R HN 0.533 nan 8.270 nan 0.000 0.536 311 F N 5.609 125.539 119.950 -0.033 0.000 2.487 311 F HA 0.130 4.655 4.527 -0.003 0.000 0.364 311 F C -0.072 175.830 175.800 0.171 0.000 1.126 311 F CA -0.259 57.810 58.000 0.115 0.000 1.135 311 F CB -0.172 38.911 39.000 0.138 0.000 1.127 311 F HN 0.436 nan 8.300 nan 0.000 0.559 312 H N 4.246 123.241 119.070 -0.125 0.000 2.961 312 H HA 0.702 5.256 4.556 -0.003 0.000 0.371 312 H C -0.692 174.170 175.328 -0.777 0.000 1.190 312 H CA -0.120 55.652 56.048 -0.460 0.000 1.138 312 H CB 1.897 31.624 29.762 -0.058 0.000 1.816 312 H HN 0.776 nan 8.280 nan 0.000 0.551 313 G N 2.161 109.816 108.800 -1.909 0.000 2.323 313 G HA2 0.278 4.236 3.960 -0.003 0.000 0.291 313 G HA3 0.278 4.236 3.960 -0.003 0.000 0.291 313 G C -1.878 172.336 174.900 -1.144 0.000 1.278 313 G CA -0.976 43.252 45.100 -1.454 0.000 0.860 313 G HN 0.736 nan 8.290 nan 0.000 0.504 314 R N -0.651 119.512 120.500 -0.562 0.000 2.604 314 R HA 0.638 4.976 4.340 -0.003 0.000 0.281 314 R C -1.567 174.592 176.300 -0.235 0.000 1.020 314 R CA -0.563 55.343 56.100 -0.323 0.000 0.899 314 R CB 2.253 32.397 30.300 -0.260 0.000 1.205 314 R HN 0.497 nan 8.270 nan 0.000 0.450 315 V N 3.448 123.114 119.914 -0.413 0.000 2.370 315 V HA 0.375 4.493 4.120 -0.003 0.000 0.279 315 V C -0.161 175.670 176.094 -0.439 0.000 1.029 315 V CA -0.458 61.547 62.300 -0.492 0.000 0.870 315 V CB 1.632 32.913 31.823 -0.903 0.000 0.984 315 V HN 0.797 nan 8.190 nan 0.000 0.451 316 T N 4.620 119.025 114.554 -0.248 0.000 2.829 316 T HA 0.458 4.806 4.350 -0.003 0.000 0.282 316 T C -0.394 174.229 174.700 -0.129 0.000 0.990 316 T CA -0.351 61.642 62.100 -0.178 0.000 1.028 316 T CB 1.454 70.230 68.868 -0.154 0.000 0.951 316 T HN 0.665 nan 8.240 nan 0.000 0.460 317 Q N 3.865 123.594 119.800 -0.119 0.000 2.381 317 Q HA 0.413 4.751 4.340 -0.003 0.000 0.263 317 Q C -2.819 173.106 176.000 -0.125 0.000 1.030 317 Q CA -2.189 53.560 55.803 -0.090 0.000 0.772 317 Q CB 1.226 29.928 28.738 -0.060 0.000 1.232 317 Q HN 0.236 nan 8.270 nan 0.000 0.476 318 P HA 0.257 nan 4.420 nan 0.000 0.277 318 P C -1.255 176.016 177.300 -0.048 0.000 1.240 318 P CA -0.455 62.599 63.100 -0.075 0.000 0.798 318 P CB 0.812 32.487 31.700 -0.042 0.000 0.979 319 L N 2.117 123.317 121.223 -0.038 0.000 2.362 319 L HA 0.474 4.812 4.340 -0.003 0.000 0.271 319 L C 0.537 177.519 176.870 0.188 0.000 1.002 319 L CA -0.391 54.477 54.840 0.046 0.000 0.818 319 L CB 1.494 43.536 42.059 -0.029 0.000 1.298 319 L HN 0.250 nan 8.230 nan 0.000 0.420 320 K N 1.390 121.920 120.400 0.216 0.000 2.177 320 K HA 0.660 4.978 4.320 -0.003 0.000 0.238 320 K C -0.599 176.118 176.600 0.196 0.000 1.015 320 K CA -0.842 55.556 56.287 0.186 0.000 0.922 320 K CB 0.921 33.477 32.500 0.094 0.000 1.127 320 K HN 0.585 nan 8.250 nan 0.000 0.469 321 E N 0.000 120.196 120.200 -0.007 0.000 2.725 321 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 321 E CA 0.000 56.308 56.400 -0.154 0.000 0.976 321 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 321 E HN 0.000 nan 8.360 nan 0.000 0.440