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_B 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 0.000 176.709 176.600 0.182 0.000 1.382 36 E CA 0.000 56.458 56.400 0.096 0.000 0.976 36 E CB 0.000 29.754 29.700 0.090 0.000 0.812 37 T N 4.154 118.776 114.554 0.114 0.000 2.913 37 T HA 0.379 4.727 4.350 -0.003 0.000 0.297 37 T C 0.474 175.236 174.700 0.104 0.000 1.029 37 T CA -0.148 62.027 62.100 0.126 0.000 1.104 37 T CB 0.218 69.124 68.868 0.064 0.000 0.964 37 T HN 0.338 nan 8.240 nan 0.000 0.532 38 I N 3.680 124.310 120.570 0.100 0.000 2.256 38 I HA 0.132 4.300 4.170 -0.003 0.000 0.294 38 I C 1.666 177.793 176.117 0.016 0.000 1.127 38 I CA -0.254 61.053 61.300 0.011 0.000 1.247 38 I CB 0.404 38.379 38.000 -0.041 0.000 1.460 38 I HN 0.798 nan 8.210 nan 0.000 0.511 39 T N 1.845 116.405 114.554 0.010 0.000 3.086 39 T HA 0.196 4.544 4.350 -0.003 0.000 0.250 39 T C 0.402 175.103 174.700 0.001 0.000 1.074 39 T CA -0.130 61.975 62.100 0.010 0.000 0.988 39 T CB -0.035 68.839 68.868 0.010 0.000 0.988 39 T HN 0.365 nan 8.240 nan 0.000 0.530 40 V N -2.799 117.111 119.914 -0.007 0.000 3.049 40 V HA 0.741 4.859 4.120 -0.003 0.000 0.309 40 V C -3.330 172.754 176.094 -0.016 0.000 1.148 40 V CA -3.143 59.151 62.300 -0.009 0.000 0.990 40 V CB 1.611 33.428 31.823 -0.010 0.000 1.039 40 V HN -0.183 nan 8.190 nan 0.000 0.430 41 P HA 0.311 nan 4.420 nan 0.000 0.264 41 P C -0.400 176.887 177.300 -0.023 0.000 1.193 41 P CA 0.679 63.770 63.100 -0.015 0.000 0.763 41 P CB 0.272 31.966 31.700 -0.010 0.000 0.810 42 T N 5.199 119.734 114.554 -0.032 0.000 2.848 42 T HA 0.407 4.755 4.350 -0.003 0.000 0.285 42 T C -2.635 172.047 174.700 -0.031 0.000 0.995 42 T CA -1.823 60.250 62.100 -0.045 0.000 0.970 42 T CB 1.283 70.101 68.868 -0.084 0.000 0.976 42 T HN 0.100 nan 8.240 nan 0.000 0.441 43 P HA 0.160 nan 4.420 nan 0.000 0.261 43 P C 1.053 178.362 177.300 0.015 0.000 1.183 43 P CA 0.103 63.200 63.100 -0.005 0.000 0.761 43 P CB 0.228 31.924 31.700 -0.006 0.000 0.785 44 I N 2.761 123.360 120.570 0.048 0.000 2.147 44 I HA -0.372 3.796 4.170 -0.003 0.000 0.245 44 I C 2.134 178.359 176.117 0.180 0.000 1.059 44 I CA 1.867 63.250 61.300 0.139 0.000 1.320 44 I CB -0.339 37.694 38.000 0.055 0.000 1.021 44 I HN 0.481 nan 8.210 nan 0.000 0.415 45 K N 0.133 120.586 120.400 0.088 0.000 2.362 45 K HA -0.157 4.161 4.320 -0.003 0.000 0.200 45 K C 1.992 178.616 176.600 0.040 0.000 1.046 45 K CA 0.864 57.199 56.287 0.079 0.000 0.952 45 K CB 0.061 32.588 32.500 0.045 0.000 0.753 45 K HN 0.449 nan 8.250 nan 0.000 0.466 46 Q N -0.351 119.449 119.800 -0.001 0.000 2.331 46 Q HA 0.011 4.349 4.340 -0.003 0.000 0.203 46 Q C 1.627 177.556 176.000 -0.118 0.000 0.944 46 Q CA 0.671 56.447 55.803 -0.046 0.000 0.892 46 Q CB 0.330 29.035 28.738 -0.055 0.000 0.983 46 Q HN 0.327 nan 8.270 nan 0.000 0.482 47 I N -1.123 119.336 120.570 -0.186 0.000 2.556 47 I HA -0.047 4.121 4.170 -0.003 0.000 0.251 47 I C 0.064 175.876 176.117 -0.509 0.000 1.105 47 I CA 0.403 61.417 61.300 -0.477 0.000 1.436 47 I CB 0.446 37.996 38.000 -0.749 0.000 1.139 47 I HN -0.025 nan 8.210 nan 0.000 0.438 48 F N 1.670 121.618 119.950 -0.004 0.000 2.359 48 F HA 0.166 4.692 4.527 -0.003 0.000 0.355 48 F C 1.770 177.617 175.800 0.078 0.000 1.132 48 F CA -0.611 57.430 58.000 0.069 0.000 1.246 48 F CB 0.385 39.382 39.000 -0.006 0.000 1.569 48 F HN -0.052 nan 8.300 nan 0.000 0.561 49 S N -0.673 115.123 115.700 0.161 0.000 2.420 49 S HA -0.215 4.253 4.470 -0.003 0.000 0.237 49 S C 0.675 175.361 174.600 0.143 0.000 1.023 49 S CA 0.925 59.197 58.200 0.119 0.000 0.991 49 S CB -0.274 62.973 63.200 0.079 0.000 0.792 49 S HN 0.605 nan 8.310 nan 0.000 0.488 50 D N 1.076 121.600 120.400 0.207 0.000 2.308 50 D HA 0.091 4.729 4.640 -0.003 0.000 0.251 50 D C -0.112 176.294 176.300 0.177 0.000 1.127 50 D CA -0.220 53.890 54.000 0.182 0.000 0.876 50 D CB 1.106 42.034 40.800 0.214 0.000 1.176 50 D HN 0.036 nan 8.370 nan 0.000 0.446 51 D N 3.271 123.740 120.400 0.116 0.000 2.117 51 D HA -0.114 4.524 4.640 -0.003 0.000 0.198 51 D C 1.784 178.133 176.300 0.082 0.000 0.982 51 D CA 1.055 55.105 54.000 0.084 0.000 0.828 51 D CB -0.156 40.678 40.800 0.057 0.000 0.967 51 D HN 0.562 nan 8.370 nan 0.000 0.464 52 A N 0.507 123.386 122.820 0.099 0.000 1.902 52 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 52 A C 2.057 179.728 177.584 0.144 0.000 1.181 52 A CA 0.891 52.987 52.037 0.098 0.000 0.623 52 A CB -0.909 18.149 19.000 0.096 0.000 0.818 52 A HN 0.193 nan 8.150 nan 0.000 0.443 53 F N 0.926 120.887 119.950 0.019 0.000 2.234 53 F HA 0.008 4.534 4.527 -0.002 0.000 0.299 53 F C 2.510 178.259 175.800 -0.084 0.000 1.087 53 F CA 0.492 58.489 58.000 -0.005 0.000 1.340 53 F CB -0.583 38.453 39.000 0.060 0.000 1.031 53 F HN 0.254 nan 8.300 nan 0.000 0.500 54 A N 0.032 122.821 122.820 -0.053 0.000 1.877 54 A HA -0.179 4.139 4.320 -0.003 0.000 0.216 54 A C 2.202 179.666 177.584 -0.199 0.000 1.186 54 A CA 1.723 53.664 52.037 -0.160 0.000 0.620 54 A CB -0.735 18.281 19.000 0.026 0.000 0.822 54 A HN 0.342 nan 8.150 nan 0.000 0.443 55 E N -0.297 119.847 120.200 -0.094 0.000 2.097 55 E HA -0.155 4.193 4.350 -0.003 0.000 0.196 55 E C 2.159 178.682 176.600 -0.129 0.000 1.000 55 E CA 1.804 58.154 56.400 -0.082 0.000 0.804 55 E CB -0.844 28.840 29.700 -0.028 0.000 0.740 55 E HN 0.622 nan 8.360 nan 0.000 0.454 56 T N 1.835 116.296 114.554 -0.156 0.000 2.708 56 T HA -0.104 4.244 4.350 -0.003 0.000 0.266 56 T C 1.941 176.459 174.700 -0.303 0.000 1.037 56 T CA 0.827 62.825 62.100 -0.170 0.000 1.146 56 T CB -0.056 68.764 68.868 -0.080 0.000 0.865 56 T HN 0.058 nan 8.240 nan 0.000 0.435 57 I N 1.425 121.657 120.570 -0.563 0.000 2.226 57 I HA -0.108 4.060 4.170 -0.003 0.000 0.245 57 I C 2.474 178.394 176.117 -0.329 0.000 1.100 57 I CA 1.285 62.229 61.300 -0.592 0.000 1.374 57 I CB -1.053 36.312 38.000 -1.059 0.000 1.057 57 I HN 0.279 nan 8.210 nan 0.000 0.413 58 K N 0.969 121.207 120.400 -0.270 0.000 2.034 58 K HA -0.252 4.066 4.320 -0.003 0.000 0.214 58 K C 1.607 178.139 176.600 -0.113 0.000 1.051 58 K CA 2.102 58.297 56.287 -0.153 0.000 0.931 58 K CB -0.045 32.386 32.500 -0.115 0.000 0.715 58 K HN 0.268 nan 8.250 nan 0.000 0.446 59 D N 0.143 120.478 120.400 -0.108 0.000 2.194 59 D HA -0.132 4.506 4.640 -0.003 0.000 0.204 59 D C 1.752 178.008 176.300 -0.073 0.000 0.964 59 D CA 0.468 54.423 54.000 -0.074 0.000 0.846 59 D CB -0.426 40.339 40.800 -0.059 0.000 0.962 59 D HN 0.317 nan 8.370 nan 0.000 0.490 60 N N 1.034 119.677 118.700 -0.096 0.000 2.069 60 N HA -0.144 4.594 4.740 -0.003 0.000 0.191 60 N C 1.584 177.054 175.510 -0.066 0.000 1.031 60 N CA 0.820 53.823 53.050 -0.079 0.000 0.852 60 N CB -0.137 38.289 38.487 -0.103 0.000 1.018 60 N HN 0.209 nan 8.380 nan 0.000 0.423 61 L N 0.483 121.658 121.223 -0.080 0.000 2.591 61 L HA 0.148 4.486 4.340 -0.003 0.000 0.228 61 L C 0.332 177.175 176.870 -0.044 0.000 1.133 61 L CA 0.095 54.901 54.840 -0.056 0.000 0.880 61 L CB -0.048 41.975 42.059 -0.060 0.000 1.033 61 L HN 0.081 nan 8.230 nan 0.000 0.450 62 K N -0.073 120.299 120.400 -0.047 0.000 3.117 62 K HA -0.145 4.173 4.320 -0.003 0.000 0.269 62 K C -0.297 176.283 176.600 -0.033 0.000 1.098 62 K CA 0.466 56.731 56.287 -0.037 0.000 0.785 62 K CB -0.965 31.518 32.500 -0.028 0.000 1.242 62 K HN 0.100 nan 8.250 nan 0.000 0.491 63 K N 0.832 121.208 120.400 -0.040 0.000 2.107 63 K HA 0.205 4.523 4.320 -0.003 0.000 0.251 63 K C 1.200 177.781 176.600 -0.031 0.000 1.012 63 K CA -0.296 55.970 56.287 -0.035 0.000 0.920 63 K CB 0.650 33.126 32.500 -0.041 0.000 1.033 63 K HN 0.033 nan 8.250 nan 0.000 0.478 64 K N 0.196 120.581 120.400 -0.025 0.000 2.137 64 K HA -0.013 4.305 4.320 -0.003 0.000 0.202 64 K C 0.815 177.403 176.600 -0.021 0.000 1.052 64 K CA 0.601 56.875 56.287 -0.021 0.000 0.961 64 K CB 0.323 32.813 32.500 -0.016 0.000 0.741 64 K HN 0.531 nan 8.250 nan 0.000 0.452 65 S N -0.692 114.995 115.700 -0.022 0.000 2.556 65 S HA 0.166 4.634 4.470 -0.003 0.000 0.271 65 S C 0.787 175.373 174.600 -0.023 0.000 1.135 65 S CA -0.794 57.394 58.200 -0.020 0.000 0.858 65 S CB 1.823 65.015 63.200 -0.013 0.000 1.114 65 S HN -0.046 nan 8.310 nan 0.000 0.468 66 V N 1.697 121.598 119.914 -0.021 0.000 2.720 66 V HA -0.001 4.117 4.120 -0.003 0.000 0.256 66 V C 2.166 178.256 176.094 -0.006 0.000 1.082 66 V CA 2.097 64.386 62.300 -0.019 0.000 1.101 66 V CB -2.117 29.699 31.823 -0.011 0.000 0.693 66 V HN 1.011 nan 8.190 nan 0.000 0.479 67 T N -3.396 111.156 114.554 -0.005 0.000 3.113 67 T HA 0.042 4.390 4.350 -0.003 0.000 0.256 67 T C 0.516 175.214 174.700 -0.004 0.000 1.131 67 T CA 0.033 62.132 62.100 -0.001 0.000 1.074 67 T CB -0.559 68.308 68.868 -0.002 0.000 0.944 67 T HN 0.461 nan 8.240 nan 0.000 0.516 68 D N 2.278 122.673 120.400 -0.008 0.000 2.378 68 D HA 0.504 5.142 4.640 -0.003 0.000 0.238 68 D C 0.108 176.404 176.300 -0.006 0.000 1.180 68 D CA 0.090 54.085 54.000 -0.009 0.000 0.895 68 D CB 0.820 41.611 40.800 -0.015 0.000 1.192 68 D HN 0.502 nan 8.370 nan 0.000 0.438 69 A N 0.726 123.542 122.820 -0.007 0.000 2.306 69 A HA 0.579 4.897 4.320 -0.003 0.000 0.314 69 A C -0.137 177.445 177.584 -0.004 0.000 1.164 69 A CA -0.598 51.435 52.037 -0.006 0.000 0.822 69 A CB 0.703 19.697 19.000 -0.009 0.000 1.130 69 A HN 0.355 nan 8.150 nan 0.000 0.496 70 V N -0.028 119.886 119.914 0.000 0.000 2.960 70 V HA 0.913 5.031 4.120 -0.003 0.000 0.315 70 V C 0.148 176.242 176.094 0.001 0.000 1.087 70 V CA -0.106 62.198 62.300 0.007 0.000 0.982 70 V CB 1.269 33.109 31.823 0.029 0.000 1.039 70 V HN 1.170 nan 8.190 nan 0.000 0.437 71 T N -0.662 113.897 114.554 0.008 0.000 2.948 71 T HA 0.427 4.775 4.350 -0.003 0.000 0.285 71 T C 0.648 175.363 174.700 0.025 0.000 1.019 71 T CA -0.046 62.060 62.100 0.010 0.000 1.013 71 T CB 1.788 70.662 68.868 0.010 0.000 1.117 71 T HN 0.732 nan 8.240 nan 0.000 0.533 72 Q N 0.705 120.525 119.800 0.033 0.000 2.119 72 Q HA -0.098 4.240 4.340 -0.003 0.000 0.201 72 Q C 1.875 177.907 176.000 0.054 0.000 0.972 72 Q CA 1.857 57.696 55.803 0.061 0.000 0.847 72 Q CB -0.672 28.108 28.738 0.070 0.000 0.903 72 Q HN 0.707 nan 8.270 nan 0.000 0.433 73 N N 0.507 119.229 118.700 0.036 0.000 2.104 73 N HA -0.173 4.565 4.740 -0.003 0.000 0.190 73 N C 1.464 176.991 175.510 0.028 0.000 1.024 73 N CA 1.637 54.705 53.050 0.029 0.000 0.853 73 N CB -0.210 38.289 38.487 0.020 0.000 1.008 73 N HN 0.494 nan 8.380 nan 0.000 0.424 74 E N 0.501 120.717 120.200 0.027 0.000 2.106 74 E HA -0.016 4.332 4.350 -0.003 0.000 0.192 74 E C 2.012 178.634 176.600 0.036 0.000 0.984 74 E CA 0.472 56.886 56.400 0.023 0.000 0.806 74 E CB -0.074 29.635 29.700 0.015 0.000 0.750 74 E HN 0.293 nan 8.360 nan 0.000 0.458 75 L N 1.143 122.402 121.223 0.060 0.000 2.109 75 L HA -0.125 4.214 4.340 -0.003 0.000 0.207 75 L C 1.832 178.752 176.870 0.083 0.000 1.086 75 L CA 0.542 55.437 54.840 0.092 0.000 0.760 75 L CB -0.358 41.789 42.059 0.147 0.000 0.910 75 L HN 0.125 nan 8.230 nan 0.000 0.437 76 N N -0.065 118.675 118.700 0.067 0.000 2.443 76 N HA -0.143 4.595 4.740 -0.003 0.000 0.184 76 N C 1.924 177.456 175.510 0.037 0.000 1.037 76 N CA 1.490 54.571 53.050 0.052 0.000 0.896 76 N CB -0.174 38.338 38.487 0.041 0.000 0.959 76 N HN 0.371 nan 8.380 nan 0.000 0.442 77 S N -0.601 115.118 115.700 0.032 0.000 2.558 77 S HA 0.154 4.622 4.470 -0.003 0.000 0.217 77 S C 0.729 175.341 174.600 0.019 0.000 0.975 77 S CA -0.265 57.947 58.200 0.020 0.000 0.912 77 S CB -0.118 63.090 63.200 0.013 0.000 0.776 77 S HN 0.118 nan 8.310 nan 0.000 0.526 78 I N 2.652 123.240 120.570 0.030 0.000 2.379 78 I HA 0.227 4.395 4.170 -0.003 0.000 0.290 78 I C 1.017 177.155 176.117 0.035 0.000 1.063 78 I CA -0.194 61.125 61.300 0.030 0.000 1.351 78 I CB 1.239 39.262 38.000 0.038 0.000 1.410 78 I HN 0.144 nan 8.210 nan 0.000 0.505 79 D N 4.443 124.859 120.400 0.027 0.000 2.338 79 D HA -0.002 4.636 4.640 -0.003 0.000 0.208 79 D C 0.407 176.731 176.300 0.040 0.000 0.997 79 D CA 0.615 54.625 54.000 0.017 0.000 0.880 79 D CB 0.595 41.394 40.800 -0.001 0.000 0.980 79 D HN 0.562 nan 8.370 nan 0.000 0.509 80 Q N 0.172 120.013 119.800 0.069 0.000 2.284 80 Q HA 0.446 4.784 4.340 -0.003 0.000 0.269 80 Q C -1.820 174.263 176.000 0.137 0.000 1.026 80 Q CA -0.676 55.207 55.803 0.133 0.000 0.831 80 Q CB 1.548 30.365 28.738 0.133 0.000 1.322 80 Q HN 0.104 nan 8.270 nan 0.000 0.419 81 I N 4.702 125.399 120.570 0.212 0.000 2.436 81 I HA 0.412 4.580 4.170 -0.003 0.000 0.289 81 I C -0.714 175.565 176.117 0.271 0.000 1.010 81 I CA -0.734 60.682 61.300 0.194 0.000 1.098 81 I CB 1.836 39.973 38.000 0.229 0.000 1.266 81 I HN 0.574 nan 8.210 nan 0.000 0.434 82 I N 6.161 126.822 120.570 0.151 0.000 2.307 82 I HA 0.432 4.600 4.170 -0.003 0.000 0.289 82 I C 0.559 176.752 176.117 0.127 0.000 1.021 82 I CA 0.117 61.480 61.300 0.105 0.000 1.224 82 I CB 1.519 39.480 38.000 -0.065 0.000 1.376 82 I HN 0.704 nan 8.210 nan 0.000 0.470 83 A N 4.337 127.271 122.820 0.190 0.000 2.568 83 A HA 0.344 4.662 4.320 -0.003 0.000 0.287 83 A C 0.026 177.692 177.584 0.137 0.000 0.967 83 A CA -0.557 51.583 52.037 0.170 0.000 1.004 83 A CB -0.439 18.706 19.000 0.242 0.000 1.233 83 A HN 0.690 nan 8.150 nan 0.000 0.513 84 N N 1.819 120.592 118.700 0.122 0.000 2.395 84 N HA 0.187 4.925 4.740 -0.003 0.000 0.246 84 N C 0.085 175.630 175.510 0.058 0.000 1.246 84 N CA 0.547 53.652 53.050 0.092 0.000 0.879 84 N CB 0.043 38.568 38.487 0.065 0.000 1.098 84 N HN 0.288 nan 8.380 nan 0.000 0.444 85 N N -0.625 118.101 118.700 0.044 0.000 2.740 85 N HA -0.168 4.570 4.740 -0.003 0.000 0.248 85 N C -0.784 174.742 175.510 0.028 0.000 1.062 85 N CA 0.862 53.926 53.050 0.024 0.000 0.704 85 N CB -1.383 37.110 38.487 0.011 0.000 0.968 85 N HN 0.486 nan 8.380 nan 0.000 0.547 86 S N -0.824 114.901 115.700 0.040 0.000 2.701 86 S HA 0.088 4.556 4.470 -0.003 0.000 0.242 86 S C -0.033 174.594 174.600 0.045 0.000 1.025 86 S CA -0.360 57.868 58.200 0.047 0.000 1.016 86 S CB 0.682 63.925 63.200 0.072 0.000 0.977 86 S HN 0.343 nan 8.310 nan 0.000 0.546 87 D N 1.480 121.901 120.400 0.034 0.000 2.751 87 D HA -0.153 4.486 4.640 -0.003 0.000 0.233 87 D C -0.348 175.974 176.300 0.037 0.000 1.149 87 D CA 0.514 54.532 54.000 0.029 0.000 0.682 87 D CB -1.496 39.319 40.800 0.025 0.000 1.068 87 D HN 0.434 nan 8.370 nan 0.000 0.429 88 I N 0.254 120.848 120.570 0.040 0.000 2.533 88 I HA -0.049 4.119 4.170 -0.003 0.000 0.284 88 I C 1.739 177.860 176.117 0.007 0.000 1.109 88 I CA 0.474 61.797 61.300 0.037 0.000 1.412 88 I CB 0.703 38.711 38.000 0.013 0.000 1.396 88 I HN -0.138 nan 8.210 nan 0.000 0.543 89 K N 3.022 123.433 120.400 0.018 0.000 2.353 89 K HA 0.188 4.506 4.320 -0.003 0.000 0.195 89 K C 0.179 176.775 176.600 -0.007 0.000 1.031 89 K CA 0.129 56.420 56.287 0.008 0.000 1.079 89 K CB 0.541 33.054 32.500 0.021 0.000 0.857 89 K HN 0.555 nan 8.250 nan 0.000 0.535 90 S N -0.133 115.556 115.700 -0.018 0.000 2.542 90 S HA 0.184 4.652 4.470 -0.003 0.000 0.276 90 S C -0.356 174.186 174.600 -0.096 0.000 1.148 90 S CA -0.893 57.290 58.200 -0.030 0.000 0.886 90 S CB 1.575 64.792 63.200 0.028 0.000 1.109 90 S HN -0.023 nan 8.310 nan 0.000 0.458 91 V N 1.563 121.381 119.914 -0.159 0.000 3.177 91 V HA 0.459 4.577 4.120 -0.003 0.000 0.342 91 V C 0.502 176.642 176.094 0.076 0.000 1.379 91 V CA -0.243 61.870 62.300 -0.311 0.000 1.191 91 V CB -0.472 31.076 31.823 -0.458 0.000 1.167 91 V HN 0.771 nan 8.190 nan 0.000 0.471 92 Q N 2.110 121.979 119.800 0.115 0.000 2.283 92 Q HA 0.378 4.716 4.340 -0.003 0.000 0.301 92 Q C 1.390 177.511 176.000 0.201 0.000 1.063 92 Q CA 1.870 57.754 55.803 0.134 0.000 0.952 92 Q CB 0.249 29.042 28.738 0.091 0.000 1.166 92 Q HN 1.115 nan 8.270 nan 0.000 0.381 93 G N 3.959 112.827 108.800 0.113 0.000 2.258 93 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.233 93 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.233 93 G C 0.811 175.816 174.900 0.175 0.000 1.006 93 G CA 0.209 45.274 45.100 -0.059 0.000 0.620 93 G HN 0.722 nan 8.290 nan 0.000 0.511 94 I N 1.326 122.179 120.570 0.471 0.000 2.530 94 I HA -0.212 3.957 4.170 -0.003 0.000 0.257 94 I C 2.573 178.847 176.117 0.262 0.000 1.179 94 I CA 2.299 63.900 61.300 0.502 0.000 1.440 94 I CB 0.012 38.267 38.000 0.425 0.000 1.087 94 I HN 0.397 nan 8.210 nan 0.000 0.440 95 Q N -0.383 119.500 119.800 0.139 0.000 2.308 95 Q HA -0.226 4.112 4.340 -0.003 0.000 0.209 95 Q C 1.254 177.211 176.000 -0.072 0.000 0.985 95 Q CA 1.613 57.407 55.803 -0.016 0.000 0.881 95 Q CB -0.391 28.259 28.738 -0.147 0.000 0.917 95 Q HN 0.619 nan 8.270 nan 0.000 0.443 96 Y N -1.013 119.308 120.300 0.034 0.000 2.471 96 Y HA 0.108 4.656 4.550 -0.003 0.000 0.286 96 Y C -0.126 175.821 175.900 0.079 0.000 1.188 96 Y CA -0.138 57.977 58.100 0.025 0.000 1.286 96 Y CB 0.619 39.057 38.460 -0.038 0.000 1.072 96 Y HN 0.008 nan 8.280 nan 0.000 0.517 97 L N 2.195 123.546 121.223 0.214 0.000 2.603 97 L HA 0.286 4.624 4.340 -0.003 0.000 0.242 97 L C -1.703 175.226 176.870 0.098 0.000 1.169 97 L CA -1.779 53.164 54.840 0.172 0.000 1.029 97 L CB 0.597 42.778 42.059 0.204 0.000 1.361 97 L HN -0.098 nan 8.230 nan 0.000 0.439 98 P HA -0.017 nan 4.420 nan 0.000 0.233 98 P C 0.405 177.720 177.300 0.024 0.000 1.167 98 P CA 0.826 63.944 63.100 0.030 0.000 0.770 98 P CB 0.429 32.136 31.700 0.013 0.000 0.837 99 N N -0.308 118.411 118.700 0.032 0.000 2.235 99 N HA 0.041 4.779 4.740 -0.003 0.000 0.209 99 N C 0.137 175.656 175.510 0.014 0.000 1.122 99 N CA -0.111 52.949 53.050 0.017 0.000 0.845 99 N CB 0.674 39.170 38.487 0.015 0.000 1.004 99 N HN 0.054 nan 8.380 nan 0.000 0.499 100 V N 2.213 122.145 119.914 0.030 0.000 2.521 100 V HA 0.065 4.183 4.120 -0.003 0.000 0.286 100 V C 1.404 177.499 176.094 0.002 0.000 1.034 100 V CA 0.664 62.985 62.300 0.034 0.000 1.045 100 V CB 0.952 32.819 31.823 0.074 0.000 0.974 100 V HN 0.383 nan 8.190 nan 0.000 0.480 101 T N 3.163 117.702 114.554 -0.024 0.000 2.971 101 T HA 0.348 4.696 4.350 -0.003 0.000 0.252 101 T C 0.397 175.036 174.700 -0.102 0.000 1.022 101 T CA -0.046 62.004 62.100 -0.083 0.000 0.980 101 T CB 0.113 68.895 68.868 -0.144 0.000 1.044 101 T HN 0.631 nan 8.240 nan 0.000 0.501 102 K N 1.198 121.587 120.400 -0.018 0.000 2.541 102 K HA 0.608 4.926 4.320 -0.003 0.000 0.250 102 K C -1.721 174.960 176.600 0.135 0.000 0.950 102 K CA -0.552 55.764 56.287 0.047 0.000 0.805 102 K CB 2.639 35.248 32.500 0.181 0.000 1.166 102 K HN 0.130 nan 8.250 nan 0.000 0.430 103 L N 3.847 125.068 121.223 -0.003 0.000 2.342 103 L HA 0.464 4.802 4.340 -0.003 0.000 0.276 103 L C -1.050 175.850 176.870 0.050 0.000 0.997 103 L CA -0.745 54.146 54.840 0.084 0.000 0.838 103 L CB 0.747 42.822 42.059 0.027 0.000 1.224 103 L HN 0.540 nan 8.230 nan 0.000 0.416 104 F N 4.801 124.894 119.950 0.239 0.000 2.329 104 F HA 0.322 4.848 4.527 -0.002 0.000 0.362 104 F C 0.703 176.610 175.800 0.179 0.000 1.113 104 F CA -0.223 57.956 58.000 0.298 0.000 1.212 104 F CB 0.544 39.699 39.000 0.258 0.000 1.509 104 F HN 0.368 nan 8.300 nan 0.000 0.546 105 L N 1.671 123.036 121.223 0.237 0.000 2.872 105 L HA 0.235 4.573 4.340 -0.003 0.000 0.245 105 L C 0.208 177.148 176.870 0.116 0.000 1.211 105 L CA -0.361 54.564 54.840 0.141 0.000 1.013 105 L CB -0.569 41.524 42.059 0.055 0.000 1.326 105 L HN 0.310 nan 8.230 nan 0.000 0.525 106 N N 1.392 120.180 118.700 0.146 0.000 2.454 106 N HA 0.214 4.952 4.740 -0.003 0.000 0.254 106 N C 1.195 176.740 175.510 0.059 0.000 1.228 106 N CA 1.152 54.258 53.050 0.094 0.000 0.900 106 N CB 0.901 39.435 38.487 0.078 0.000 1.089 106 N HN 0.323 nan 8.380 nan 0.000 0.449 107 G N 0.468 109.286 108.800 0.031 0.000 2.149 107 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.235 107 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.235 107 G C 0.083 174.993 174.900 0.017 0.000 1.018 107 G CA -0.261 44.845 45.100 0.011 0.000 0.728 107 G HN 0.600 nan 8.290 nan 0.000 0.508 108 N N -0.628 118.085 118.700 0.022 0.000 2.879 108 N HA 0.549 5.288 4.740 -0.003 0.000 0.329 108 N C 0.541 176.058 175.510 0.011 0.000 1.337 108 N CA -0.534 52.527 53.050 0.018 0.000 0.844 108 N CB 0.657 39.153 38.487 0.016 0.000 1.236 108 N HN 0.158 nan 8.380 nan 0.000 0.601 109 K N 0.539 120.943 120.400 0.007 0.000 2.792 109 K HA 0.401 4.719 4.320 -0.003 0.000 0.207 109 K C -0.508 176.092 176.600 0.000 0.000 1.103 109 K CA -0.127 56.164 56.287 0.007 0.000 1.048 109 K CB 0.278 32.784 32.500 0.010 0.000 0.777 109 K HN 0.265 nan 8.250 nan 0.000 0.468 110 L N 1.108 122.326 121.223 -0.008 0.000 2.426 110 L HA 0.102 4.440 4.340 -0.003 0.000 0.271 110 L C 1.321 178.186 176.870 -0.007 0.000 1.169 110 L CA 0.336 55.166 54.840 -0.018 0.000 0.836 110 L CB 0.935 42.973 42.059 -0.036 0.000 1.112 110 L HN 0.292 nan 8.230 nan 0.000 0.465 111 T N -3.632 110.917 114.554 -0.008 0.000 3.043 111 T HA 0.167 4.515 4.350 -0.003 0.000 0.272 111 T C -0.190 174.507 174.700 -0.006 0.000 0.990 111 T CA -0.357 61.742 62.100 -0.003 0.000 0.897 111 T CB 0.210 69.079 68.868 0.001 0.000 1.111 111 T HN 0.493 nan 8.240 nan 0.000 0.529 112 D N 1.167 121.560 120.400 -0.013 0.000 2.890 112 D HA 0.339 4.977 4.640 -0.003 0.000 0.233 112 D C 0.112 176.399 176.300 -0.022 0.000 1.306 112 D CA -0.872 53.120 54.000 -0.013 0.000 0.929 112 D CB 1.385 42.179 40.800 -0.009 0.000 1.512 112 D HN 0.360 nan 8.370 nan 0.000 0.568 113 I N 0.273 120.831 120.570 -0.021 0.000 3.936 113 I HA 0.339 4.507 4.170 -0.003 0.000 0.330 113 I C 1.290 177.394 176.117 -0.022 0.000 1.509 113 I CA -0.671 60.613 61.300 -0.027 0.000 1.126 113 I CB 0.422 38.406 38.000 -0.026 0.000 1.115 113 I HN 0.057 nan 8.210 nan 0.000 0.424 114 K N 2.059 122.448 120.400 -0.018 0.000 2.089 114 K HA -0.112 4.206 4.320 -0.003 0.000 0.210 114 K C -0.613 175.976 176.600 -0.017 0.000 1.048 114 K CA 2.060 58.336 56.287 -0.019 0.000 0.926 114 K CB -1.287 31.203 32.500 -0.016 0.000 0.714 114 K HN 0.373 nan 8.250 nan 0.000 0.448 115 P HA -0.142 nan 4.420 nan 0.000 0.221 115 P C 0.803 178.104 177.300 0.002 0.000 1.145 115 P CA 1.032 64.132 63.100 0.000 0.000 0.795 115 P CB 0.048 31.760 31.700 0.020 0.000 0.775 116 L N -1.478 119.741 121.223 -0.006 0.000 2.376 116 L HA -0.054 4.284 4.340 -0.003 0.000 0.219 116 L C 2.322 179.183 176.870 -0.014 0.000 1.133 116 L CA 0.864 55.700 54.840 -0.006 0.000 0.816 116 L CB -1.069 40.979 42.059 -0.017 0.000 0.933 116 L HN -0.024 nan 8.230 nan 0.000 0.449 117 A N 0.040 122.847 122.820 -0.021 0.000 2.032 117 A HA -0.225 4.093 4.320 -0.003 0.000 0.221 117 A C 1.907 179.474 177.584 -0.030 0.000 1.165 117 A CA 1.753 53.773 52.037 -0.029 0.000 0.645 117 A CB -0.402 18.577 19.000 -0.034 0.000 0.807 117 A HN 0.494 nan 8.150 nan 0.000 0.453 118 N N -0.518 118.165 118.700 -0.028 0.000 2.200 118 N HA 0.128 4.866 4.740 -0.003 0.000 0.224 118 N C -0.815 174.681 175.510 -0.023 0.000 1.179 118 N CA -0.178 52.853 53.050 -0.031 0.000 0.877 118 N CB 0.383 38.843 38.487 -0.044 0.000 1.072 118 N HN 0.141 nan 8.380 nan 0.000 0.519 119 L N 2.208 123.423 121.223 -0.012 0.000 2.400 119 L HA 0.085 4.424 4.340 -0.003 0.000 0.262 119 L C 1.587 178.450 176.870 -0.011 0.000 1.309 119 L CA 0.583 55.420 54.840 -0.004 0.000 1.186 119 L CB -0.591 41.473 42.059 0.008 0.000 1.375 119 L HN -0.097 nan 8.230 nan 0.000 0.433 120 K N 0.789 121.181 120.400 -0.014 0.000 2.209 120 K HA -0.049 4.269 4.320 -0.003 0.000 0.204 120 K C 0.881 177.472 176.600 -0.016 0.000 1.048 120 K CA 0.832 57.109 56.287 -0.015 0.000 0.940 120 K CB 0.276 32.767 32.500 -0.016 0.000 0.729 120 K HN 0.535 nan 8.250 nan 0.000 0.451 121 N N 1.036 119.726 118.700 -0.017 0.000 2.268 121 N HA -0.013 4.725 4.740 -0.003 0.000 0.204 121 N C -0.263 175.225 175.510 -0.037 0.000 1.124 121 N CA -0.034 53.000 53.050 -0.026 0.000 0.838 121 N CB 0.259 38.730 38.487 -0.027 0.000 0.994 121 N HN 0.034 nan 8.380 nan 0.000 0.489 122 L N 1.216 122.421 121.223 -0.030 0.000 2.534 122 L HA 0.140 4.478 4.340 -0.003 0.000 0.271 122 L C 1.345 178.189 176.870 -0.044 0.000 1.178 122 L CA 0.424 55.239 54.840 -0.040 0.000 0.907 122 L CB 0.626 42.665 42.059 -0.033 0.000 1.164 122 L HN 0.099 nan 8.230 nan 0.000 0.482 123 G N 4.241 112.998 108.800 -0.072 0.000 2.727 123 G HA2 0.020 3.978 3.960 -0.003 0.000 0.203 123 G HA3 0.020 3.978 3.960 -0.003 0.000 0.203 123 G C -0.520 174.452 174.900 0.119 0.000 1.117 123 G CA -0.155 44.922 45.100 -0.039 0.000 0.817 123 G HN 0.501 nan 8.290 nan 0.000 0.553 124 W N -0.008 121.156 121.300 -0.228 0.000 2.656 124 W HA 0.769 5.427 4.660 -0.003 0.000 0.327 124 W C -1.309 174.759 176.519 -0.751 0.000 1.041 124 W CA -1.705 55.336 57.345 -0.507 0.000 1.229 124 W CB 1.369 30.549 29.460 -0.468 0.000 1.397 124 W HN -0.094 nan 8.180 nan 0.000 0.479 125 L N 4.623 125.383 121.223 -0.772 0.000 2.446 125 L HA 0.607 4.945 4.340 -0.003 0.000 0.268 125 L C -1.833 174.577 176.870 -0.766 0.000 0.975 125 L CA -1.034 53.437 54.840 -0.615 0.000 0.848 125 L CB 0.573 42.474 42.059 -0.263 0.000 1.225 125 L HN 0.230 nan 8.230 nan 0.000 0.410 126 F N 6.217 126.097 119.950 -0.116 0.000 2.445 126 F HA 0.502 5.027 4.527 -0.004 0.000 0.348 126 F C 0.424 176.199 175.800 -0.041 0.000 1.125 126 F CA -0.512 57.424 58.000 -0.107 0.000 0.983 126 F CB 1.394 40.282 39.000 -0.187 0.000 1.198 126 F HN 0.249 nan 8.300 nan 0.000 0.436 127 L N 2.518 123.818 121.223 0.130 0.000 3.288 127 L HA 0.260 4.598 4.340 -0.003 0.000 0.293 127 L C -0.527 176.392 176.870 0.081 0.000 1.294 127 L CA -0.343 54.543 54.840 0.076 0.000 1.006 127 L CB -0.027 42.054 42.059 0.036 0.000 1.407 127 L HN 0.478 nan 8.230 nan 0.000 0.592 128 D N 1.432 121.890 120.400 0.098 0.000 2.472 128 D HA 0.007 4.645 4.640 -0.003 0.000 0.237 128 D C 0.891 177.235 176.300 0.073 0.000 1.141 128 D CA 0.624 54.680 54.000 0.092 0.000 0.875 128 D CB 0.679 41.522 40.800 0.073 0.000 1.192 128 D HN 0.214 nan 8.370 nan 0.000 0.450 129 E N -0.848 119.409 120.200 0.096 0.000 3.673 129 E HA -0.229 4.119 4.350 -0.003 0.000 0.309 129 E C 0.224 176.848 176.600 0.041 0.000 0.819 129 E CA 0.533 56.966 56.400 0.055 0.000 1.111 129 E CB -0.756 28.927 29.700 -0.028 0.000 1.561 129 E HN 0.500 nan 8.360 nan 0.000 0.450 130 N N 0.552 119.279 118.700 0.044 0.000 2.332 130 N HA 0.195 4.933 4.740 -0.003 0.000 0.285 130 N C 0.183 175.714 175.510 0.034 0.000 1.292 130 N CA 0.107 53.175 53.050 0.030 0.000 0.947 130 N CB 0.291 38.790 38.487 0.021 0.000 1.084 130 N HN 0.005 nan 8.380 nan 0.000 0.529 131 K N 0.766 121.180 120.400 0.023 0.000 3.084 131 K HA 0.315 4.633 4.320 -0.003 0.000 0.172 131 K C -1.245 175.364 176.600 0.015 0.000 1.078 131 K CA -0.174 56.127 56.287 0.022 0.000 0.875 131 K CB 1.064 33.575 32.500 0.019 0.000 1.064 131 K HN 0.123 nan 8.250 nan 0.000 0.597 132 V N 2.254 122.178 119.914 0.016 0.000 2.368 132 V HA 0.153 4.271 4.120 -0.003 0.000 0.266 132 V C 0.715 176.816 176.094 0.011 0.000 1.045 132 V CA -0.175 62.130 62.300 0.009 0.000 0.899 132 V CB 1.001 32.828 31.823 0.007 0.000 1.006 132 V HN 0.477 nan 8.190 nan 0.000 0.470 133 K N 1.581 121.986 120.400 0.008 0.000 2.370 133 K HA 0.150 4.468 4.320 -0.003 0.000 0.194 133 K C 0.400 177.004 176.600 0.006 0.000 1.070 133 K CA -0.123 56.169 56.287 0.008 0.000 0.998 133 K CB 0.465 32.969 32.500 0.007 0.000 0.911 133 K HN 0.521 nan 8.250 nan 0.000 0.533 134 D N 1.445 121.847 120.400 0.004 0.000 2.393 134 D HA 0.104 4.742 4.640 -0.003 0.000 0.232 134 D C 0.262 176.562 176.300 0.001 0.000 1.192 134 D CA 0.023 54.024 54.000 0.002 0.000 0.882 134 D CB 0.720 41.518 40.800 -0.003 0.000 1.038 134 D HN 0.050 nan 8.370 nan 0.000 0.499 135 L N 2.428 123.655 121.223 0.007 0.000 2.640 135 L HA 0.003 4.342 4.340 -0.003 0.000 0.230 135 L C 2.247 179.120 176.870 0.005 0.000 1.123 135 L CA -0.053 54.792 54.840 0.009 0.000 0.900 135 L CB -0.001 42.070 42.059 0.020 0.000 1.146 135 L HN 0.285 nan 8.230 nan 0.000 0.484 136 S N -0.848 114.849 115.700 -0.006 0.000 2.420 136 S HA -0.200 4.268 4.470 -0.003 0.000 0.237 136 S C 1.976 176.543 174.600 -0.054 0.000 1.023 136 S CA 1.582 59.759 58.200 -0.038 0.000 0.991 136 S CB -0.466 62.709 63.200 -0.041 0.000 0.792 136 S HN 0.435 nan 8.310 nan 0.000 0.488 137 S N 2.282 117.961 115.700 -0.035 0.000 2.447 137 S HA 0.155 4.623 4.470 -0.003 0.000 0.233 137 S C 1.532 176.111 174.600 -0.035 0.000 1.006 137 S CA 0.995 59.174 58.200 -0.036 0.000 0.957 137 S CB -0.533 62.651 63.200 -0.026 0.000 0.773 137 S HN 0.536 nan 8.310 nan 0.000 0.507 138 L N 1.780 122.987 121.223 -0.026 0.000 2.591 138 L HA 0.112 4.450 4.340 -0.003 0.000 0.228 138 L C 2.333 179.192 176.870 -0.019 0.000 1.133 138 L CA 0.334 55.164 54.840 -0.018 0.000 0.880 138 L CB -0.490 41.567 42.059 -0.003 0.000 1.033 138 L HN 0.380 nan 8.230 nan 0.000 0.450 139 K N -0.282 120.085 120.400 -0.055 0.000 2.209 139 K HA -0.152 4.166 4.320 -0.003 0.000 0.204 139 K C 0.257 176.825 176.600 -0.052 0.000 1.048 139 K CA 1.409 57.641 56.287 -0.091 0.000 0.940 139 K CB 0.017 32.308 32.500 -0.348 0.000 0.729 139 K HN 0.254 nan 8.250 nan 0.000 0.451 140 D N 1.085 121.456 120.400 -0.048 0.000 2.501 140 D HA 0.145 4.783 4.640 -0.003 0.000 0.226 140 D C -0.214 176.077 176.300 -0.015 0.000 1.198 140 D CA -0.083 53.900 54.000 -0.028 0.000 0.830 140 D CB 0.420 41.197 40.800 -0.040 0.000 1.014 140 D HN 0.172 nan 8.370 nan 0.000 0.496 141 L N 1.476 122.693 121.223 -0.009 0.000 2.387 141 L HA 0.201 4.539 4.340 -0.003 0.000 0.267 141 L C 1.413 178.285 176.870 0.003 0.000 1.197 141 L CA -0.058 54.778 54.840 -0.007 0.000 1.070 141 L CB 0.286 42.339 42.059 -0.010 0.000 1.349 141 L HN -0.308 nan 8.230 nan 0.000 0.422 142 K N 0.770 121.172 120.400 0.004 0.000 2.442 142 K HA -0.070 4.248 4.320 -0.003 0.000 0.198 142 K C 1.232 177.838 176.600 0.010 0.000 1.042 142 K CA 0.875 57.168 56.287 0.010 0.000 0.958 142 K CB 0.166 32.670 32.500 0.007 0.000 0.766 142 K HN 0.409 nan 8.250 nan 0.000 0.474 143 K N 0.536 120.940 120.400 0.005 0.000 2.358 143 K HA 0.087 4.405 4.320 -0.003 0.000 0.197 143 K C -0.241 176.369 176.600 0.018 0.000 1.025 143 K CA -0.301 55.990 56.287 0.007 0.000 1.104 143 K CB 0.372 32.868 32.500 -0.008 0.000 0.855 143 K HN -0.037 nan 8.250 nan 0.000 0.531 144 L N 2.125 123.359 121.223 0.018 0.000 2.456 144 L HA 0.009 4.347 4.340 -0.003 0.000 0.277 144 L C 0.622 177.525 176.870 0.055 0.000 1.124 144 L CA 0.697 55.553 54.840 0.027 0.000 0.880 144 L CB 0.503 42.567 42.059 0.008 0.000 1.192 144 L HN -0.134 nan 8.230 nan 0.000 0.463 145 K N 2.015 122.481 120.400 0.109 0.000 2.365 145 K HA 0.263 4.581 4.320 -0.003 0.000 0.195 145 K C 0.151 176.831 176.600 0.133 0.000 1.079 145 K CA 0.248 56.616 56.287 0.135 0.000 0.979 145 K CB 0.493 33.117 32.500 0.207 0.000 0.929 145 K HN 0.537 nan 8.250 nan 0.000 0.523 146 S N 0.766 116.550 115.700 0.140 0.000 2.594 146 S HA 0.606 5.074 4.470 -0.003 0.000 0.296 146 S C -1.782 172.808 174.600 -0.018 0.000 1.124 146 S CA -0.699 57.545 58.200 0.074 0.000 1.011 146 S CB 0.633 63.823 63.200 -0.017 0.000 1.016 146 S HN 0.081 nan 8.310 nan 0.000 0.485 147 L N 4.025 125.296 121.223 0.080 0.000 2.436 147 L HA 0.778 5.116 4.340 -0.003 0.000 0.268 147 L C -0.831 176.177 176.870 0.230 0.000 0.974 147 L CA 0.080 54.950 54.840 0.050 0.000 0.826 147 L CB 2.118 44.194 42.059 0.029 0.000 1.291 147 L HN 0.585 nan 8.230 nan 0.000 0.406 148 S N 4.792 120.630 115.700 0.230 0.000 2.561 148 S HA 0.750 5.218 4.470 -0.003 0.000 0.303 148 S C -0.571 174.124 174.600 0.158 0.000 1.110 148 S CA -0.375 57.991 58.200 0.277 0.000 1.034 148 S CB 0.708 64.090 63.200 0.303 0.000 1.010 148 S HN 0.673 nan 8.310 nan 0.000 0.482 149 L N 4.014 125.316 121.223 0.132 0.000 3.165 149 L HA 0.337 4.675 4.340 -0.003 0.000 0.327 149 L C -0.067 176.850 176.870 0.077 0.000 1.294 149 L CA -0.195 54.696 54.840 0.086 0.000 0.838 149 L CB 0.669 42.763 42.059 0.059 0.000 1.274 149 L HN 0.577 nan 8.230 nan 0.000 0.590 150 E N 0.244 120.501 120.200 0.095 0.000 2.373 150 E HA 0.118 4.466 4.350 -0.003 0.000 0.267 150 E C -0.099 176.587 176.600 0.143 0.000 1.032 150 E CA -0.265 56.178 56.400 0.072 0.000 0.889 150 E CB 0.320 30.084 29.700 0.107 0.000 0.984 150 E HN 0.227 nan 8.360 nan 0.000 0.425 151 H N 1.529 120.609 119.070 0.017 0.000 2.839 151 H HA -0.145 4.409 4.556 -0.003 0.000 0.298 151 H C -0.032 175.304 175.328 0.012 0.000 1.224 151 H CA 0.344 56.399 56.048 0.012 0.000 1.144 151 H CB -1.349 28.418 29.762 0.009 0.000 1.372 151 H HN 0.596 nan 8.280 nan 0.000 0.408 152 N N 0.143 118.893 118.700 0.082 0.000 2.203 152 N HA 0.098 4.836 4.740 -0.003 0.000 0.207 152 N C 1.515 177.046 175.510 0.035 0.000 1.130 152 N CA 0.712 53.797 53.050 0.057 0.000 0.861 152 N CB 0.873 39.386 38.487 0.043 0.000 1.005 152 N HN 0.620 nan 8.380 nan 0.000 0.507 153 G N 1.879 110.695 108.800 0.027 0.000 2.203 153 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.263 153 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.263 153 G C 0.168 175.071 174.900 0.005 0.000 1.012 153 G CA 0.069 45.178 45.100 0.014 0.000 0.749 153 G HN 0.340 nan 8.290 nan 0.000 0.512 154 I N 1.209 121.779 120.570 0.001 0.000 2.496 154 I HA 0.226 4.394 4.170 -0.003 0.000 0.285 154 I C 1.700 177.810 176.117 -0.011 0.000 1.080 154 I CA 0.530 61.829 61.300 -0.002 0.000 1.404 154 I CB 1.345 39.345 38.000 0.001 0.000 1.403 154 I HN 0.293 nan 8.210 nan 0.000 0.539 155 S N 2.667 118.362 115.700 -0.009 0.000 2.566 155 S HA 0.037 4.505 4.470 -0.003 0.000 0.234 155 S C 0.450 175.043 174.600 -0.012 0.000 1.075 155 S CA -0.245 57.947 58.200 -0.014 0.000 0.926 155 S CB 0.106 63.300 63.200 -0.011 0.000 0.811 155 S HN 0.665 nan 8.310 nan 0.000 0.518 156 D N 2.162 122.558 120.400 -0.005 0.000 2.380 156 D HA 0.309 4.947 4.640 -0.003 0.000 0.230 156 D C 0.555 176.855 176.300 0.000 0.000 1.154 156 D CA -0.676 53.322 54.000 -0.003 0.000 0.859 156 D CB 0.602 41.404 40.800 0.002 0.000 1.045 156 D HN 0.545 nan 8.370 nan 0.000 0.495 157 I N 0.380 120.948 120.570 -0.004 0.000 3.891 157 I HA 0.291 4.459 4.170 -0.003 0.000 0.331 157 I C 0.834 176.951 176.117 0.001 0.000 1.406 157 I CA -0.530 60.769 61.300 -0.001 0.000 1.139 157 I CB -0.049 37.946 38.000 -0.008 0.000 1.056 157 I HN 0.004 nan 8.210 nan 0.000 0.399 158 N N 2.650 121.352 118.700 0.003 0.000 2.289 158 N HA -0.103 4.635 4.740 -0.003 0.000 0.184 158 N C 1.986 177.508 175.510 0.019 0.000 1.016 158 N CA 1.589 54.639 53.050 -0.000 0.000 0.872 158 N CB -0.410 38.079 38.487 0.004 0.000 0.973 158 N HN 0.622 nan 8.380 nan 0.000 0.433 159 G N 0.625 109.458 108.800 0.056 0.000 2.498 159 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.219 159 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.219 159 G C 1.400 176.369 174.900 0.115 0.000 1.119 159 G CA 0.129 45.306 45.100 0.127 0.000 0.766 159 G HN 0.288 nan 8.290 nan 0.000 0.552 160 L N 0.259 121.507 121.223 0.042 0.000 2.450 160 L HA 0.002 4.340 4.340 -0.003 0.000 0.224 160 L C 2.592 179.456 176.870 -0.010 0.000 1.149 160 L CA -0.059 54.795 54.840 0.023 0.000 0.816 160 L CB -0.192 41.869 42.059 0.003 0.000 0.932 160 L HN 0.137 nan 8.230 nan 0.000 0.449 161 V N -0.627 119.243 119.914 -0.074 0.000 3.141 161 V HA -0.229 3.889 4.120 -0.003 0.000 0.265 161 V C 1.747 177.691 176.094 -0.250 0.000 1.126 161 V CA 1.444 63.638 62.300 -0.176 0.000 1.141 161 V CB -0.567 31.108 31.823 -0.246 0.000 0.743 161 V HN 0.529 nan 8.190 nan 0.000 0.492 162 H N -0.845 118.220 119.070 -0.008 0.000 2.539 162 H HA 0.302 4.856 4.556 -0.003 0.000 0.267 162 H C 0.701 176.025 175.328 -0.007 0.000 0.982 162 H CA 0.326 56.370 56.048 -0.007 0.000 1.146 162 H CB 0.140 29.897 29.762 -0.008 0.000 1.382 162 H HN 0.304 nan 8.280 nan 0.000 0.577 163 L N 2.124 123.385 121.223 0.064 0.000 2.935 163 L HA 0.204 4.542 4.340 -0.003 0.000 0.243 163 L C -1.560 175.320 176.870 0.016 0.000 1.313 163 L CA -1.091 53.774 54.840 0.043 0.000 0.969 163 L CB 0.939 43.021 42.059 0.038 0.000 1.320 163 L HN 0.103 nan 8.230 nan 0.000 0.511 164 P HA -0.196 nan 4.420 nan 0.000 0.226 164 P C 1.130 178.432 177.300 0.004 0.000 1.153 164 P CA 0.948 64.046 63.100 -0.003 0.000 0.777 164 P CB 0.242 31.938 31.700 -0.006 0.000 0.794 165 Q N -0.273 119.535 119.800 0.013 0.000 2.451 165 Q HA 0.030 4.368 4.340 -0.003 0.000 0.206 165 Q C 0.825 176.839 176.000 0.023 0.000 0.947 165 Q CA 0.085 55.899 55.803 0.018 0.000 0.937 165 Q CB -0.942 27.809 28.738 0.023 0.000 1.025 165 Q HN 0.310 nan 8.270 nan 0.000 0.511 166 L N 1.730 122.964 121.223 0.018 0.000 2.485 166 L HA -0.016 4.322 4.340 -0.003 0.000 0.275 166 L C 1.183 178.063 176.870 0.016 0.000 1.207 166 L CA 0.465 55.317 54.840 0.021 0.000 0.855 166 L CB 0.530 42.595 42.059 0.009 0.000 1.114 166 L HN 0.225 nan 8.230 nan 0.000 0.485 167 E N 0.315 120.533 120.200 0.029 0.000 2.364 167 E HA 0.060 4.408 4.350 -0.003 0.000 0.203 167 E C -0.296 176.303 176.600 -0.002 0.000 0.888 167 E CA 0.103 56.518 56.400 0.024 0.000 0.989 167 E CB 0.861 30.596 29.700 0.058 0.000 0.985 167 E HN 0.680 nan 8.360 nan 0.000 0.499 168 S N 0.609 116.309 115.700 -0.001 0.000 2.548 168 S HA 0.634 5.102 4.470 -0.003 0.000 0.276 168 S C -1.183 173.356 174.600 -0.101 0.000 1.129 168 S CA -0.978 57.172 58.200 -0.083 0.000 0.931 168 S CB 2.276 65.470 63.200 -0.009 0.000 1.068 168 S HN 0.056 nan 8.310 nan 0.000 0.480 169 L N 2.563 123.605 121.223 -0.302 0.000 2.476 169 L HA 0.636 4.974 4.340 -0.003 0.000 0.269 169 L C -2.289 174.400 176.870 -0.302 0.000 0.965 169 L CA -0.476 54.268 54.840 -0.159 0.000 0.845 169 L CB 1.169 43.177 42.059 -0.085 0.000 1.259 169 L HN 0.848 nan 8.230 nan 0.000 0.403 170 Y N 6.322 126.645 120.300 0.039 0.000 2.328 170 Y HA 0.614 5.163 4.550 -0.003 0.000 0.336 170 Y C -0.002 175.907 175.900 0.014 0.000 0.960 170 Y CA -0.824 57.292 58.100 0.027 0.000 1.134 170 Y CB 1.732 40.203 38.460 0.018 0.000 1.166 170 Y HN 0.363 nan 8.280 nan 0.000 0.464 171 L N 3.109 124.398 121.223 0.111 0.000 3.431 171 L HA 0.345 4.683 4.340 -0.003 0.000 0.316 171 L C 0.910 177.782 176.870 0.003 0.000 1.305 171 L CA -0.328 54.539 54.840 0.046 0.000 0.995 171 L CB 0.232 42.299 42.059 0.014 0.000 1.411 171 L HN 0.800 nan 8.230 nan 0.000 0.610 172 G N -0.174 108.632 108.800 0.011 0.000 2.544 172 G HA2 0.238 4.196 3.960 -0.003 0.000 0.242 172 G HA3 0.238 4.196 3.960 -0.003 0.000 0.242 172 G C 0.371 175.158 174.900 -0.188 0.000 1.247 172 G CA -0.056 45.007 45.100 -0.063 0.000 0.840 172 G HN 0.550 nan 8.290 nan 0.000 0.578 173 N N 0.390 118.950 118.700 -0.234 0.000 2.708 173 N HA -0.165 4.573 4.740 -0.003 0.000 0.255 173 N C 0.032 175.388 175.510 -0.256 0.000 1.046 173 N CA 1.053 53.886 53.050 -0.363 0.000 0.715 173 N CB -0.666 37.247 38.487 -0.956 0.000 0.895 173 N HN 0.584 nan 8.380 nan 0.000 0.545 174 N N 0.133 118.751 118.700 -0.137 0.000 3.512 174 N HA 0.402 5.140 4.740 -0.003 0.000 0.360 174 N C -0.291 175.180 175.510 -0.064 0.000 1.593 174 N CA -0.510 52.492 53.050 -0.078 0.000 0.672 174 N CB 0.662 39.117 38.487 -0.054 0.000 2.105 174 N HN 0.075 nan 8.380 nan 0.000 0.645 175 K N 0.841 121.212 120.400 -0.048 0.000 3.202 175 K HA 0.480 4.798 4.320 -0.003 0.000 0.206 175 K C -0.658 175.908 176.600 -0.056 0.000 1.142 175 K CA -0.070 56.187 56.287 -0.048 0.000 0.979 175 K CB 0.347 32.832 32.500 -0.026 0.000 0.863 175 K HN 0.346 nan 8.250 nan 0.000 0.479 176 I N 1.245 121.772 120.570 -0.071 0.000 2.428 176 I HA 0.036 4.204 4.170 -0.003 0.000 0.289 176 I C 1.518 177.579 176.117 -0.093 0.000 1.019 176 I CA 0.028 61.289 61.300 -0.066 0.000 1.351 176 I CB 1.553 39.518 38.000 -0.058 0.000 1.412 176 I HN 0.331 nan 8.210 nan 0.000 0.513 177 T N -0.263 114.247 114.554 -0.073 0.000 3.114 177 T HA 0.078 4.426 4.350 -0.003 0.000 0.240 177 T C 0.373 175.039 174.700 -0.056 0.000 0.983 177 T CA -0.033 62.020 62.100 -0.078 0.000 1.151 177 T CB 0.140 68.979 68.868 -0.049 0.000 0.974 177 T HN 0.466 nan 8.240 nan 0.000 0.442 178 D N 1.875 122.251 120.400 -0.039 0.000 2.427 178 D HA 0.295 4.933 4.640 -0.003 0.000 0.226 178 D C 0.535 176.816 176.300 -0.031 0.000 1.076 178 D CA -1.111 52.871 54.000 -0.030 0.000 0.849 178 D CB 0.825 41.613 40.800 -0.021 0.000 1.052 178 D HN 0.611 nan 8.370 nan 0.000 0.515 179 I N 0.850 121.400 120.570 -0.033 0.000 3.884 179 I HA 0.175 4.343 4.170 -0.003 0.000 0.330 179 I C 1.085 177.182 176.117 -0.032 0.000 1.451 179 I CA -0.507 60.773 61.300 -0.034 0.000 1.165 179 I CB 0.065 38.041 38.000 -0.039 0.000 1.097 179 I HN 0.035 nan 8.210 nan 0.000 0.404 180 T N 2.144 116.681 114.554 -0.029 0.000 2.649 180 T HA -0.240 4.108 4.350 -0.003 0.000 0.268 180 T C 1.979 176.659 174.700 -0.033 0.000 1.036 180 T CA 2.529 64.612 62.100 -0.028 0.000 1.157 180 T CB -0.457 68.396 68.868 -0.025 0.000 0.861 180 T HN 0.582 nan 8.240 nan 0.000 0.445 181 V N 0.031 119.923 119.914 -0.035 0.000 2.970 181 V HA 0.091 4.209 4.120 -0.003 0.000 0.260 181 V C 2.128 178.196 176.094 -0.043 0.000 1.100 181 V CA 1.115 63.389 62.300 -0.043 0.000 1.122 181 V CB -1.183 30.612 31.823 -0.047 0.000 0.721 181 V HN 0.465 nan 8.190 nan 0.000 0.483 182 L N 1.940 123.140 121.223 -0.039 0.000 2.362 182 L HA -0.074 4.264 4.340 -0.003 0.000 0.219 182 L C 2.867 179.714 176.870 -0.039 0.000 1.134 182 L CA 1.413 56.230 54.840 -0.039 0.000 0.807 182 L CB -0.697 41.338 42.059 -0.040 0.000 0.927 182 L HN 0.636 nan 8.230 nan 0.000 0.447 183 S N -0.048 115.629 115.700 -0.038 0.000 2.465 183 S HA -0.246 4.222 4.470 -0.003 0.000 0.241 183 S C 2.023 176.602 174.600 -0.036 0.000 1.000 183 S CA 0.871 59.050 58.200 -0.036 0.000 0.964 183 S CB -0.395 62.785 63.200 -0.034 0.000 0.763 183 S HN 0.460 nan 8.310 nan 0.000 0.512 184 R N 0.490 120.966 120.500 -0.039 0.000 2.299 184 R HA 0.268 4.606 4.340 -0.003 0.000 0.197 184 R C 0.174 176.455 176.300 -0.033 0.000 0.971 184 R CA 0.187 56.264 56.100 -0.039 0.000 1.030 184 R CB -0.111 30.159 30.300 -0.050 0.000 0.932 184 R HN 0.447 nan 8.270 nan 0.000 0.477 185 L N 2.083 123.287 121.223 -0.033 0.000 2.598 185 L HA 0.160 4.498 4.340 -0.003 0.000 0.241 185 L C 1.026 177.880 176.870 -0.027 0.000 1.244 185 L CA -0.254 54.570 54.840 -0.028 0.000 1.198 185 L CB 0.917 42.958 42.059 -0.030 0.000 1.448 185 L HN 0.126 nan 8.230 nan 0.000 0.406 186 T N -4.118 110.423 114.554 -0.023 0.000 3.148 186 T HA 0.005 4.353 4.350 -0.003 0.000 0.253 186 T C 1.393 176.083 174.700 -0.016 0.000 1.134 186 T CA 0.127 62.214 62.100 -0.022 0.000 1.051 186 T CB -0.017 68.839 68.868 -0.019 0.000 0.959 186 T HN 0.181 nan 8.240 nan 0.000 0.525 187 K N 0.976 121.369 120.400 -0.012 0.000 2.444 187 K HA 0.331 4.649 4.320 -0.003 0.000 0.193 187 K C 0.524 177.119 176.600 -0.008 0.000 1.024 187 K CA -0.139 56.146 56.287 -0.005 0.000 1.077 187 K CB -0.139 32.364 32.500 0.005 0.000 0.833 187 K HN 0.455 nan 8.250 nan 0.000 0.517 188 L N 2.742 123.952 121.223 -0.021 0.000 2.410 188 L HA -0.033 4.305 4.340 -0.003 0.000 0.273 188 L C 1.055 177.904 176.870 -0.034 0.000 1.144 188 L CA -0.080 54.740 54.840 -0.033 0.000 0.863 188 L CB 0.548 42.576 42.059 -0.052 0.000 1.140 188 L HN 0.172 nan 8.230 nan 0.000 0.463 189 D N -0.824 119.559 120.400 -0.028 0.000 2.392 189 D HA 0.013 4.652 4.640 -0.003 0.000 0.206 189 D C 0.124 176.397 176.300 -0.046 0.000 1.046 189 D CA 0.079 54.062 54.000 -0.028 0.000 0.865 189 D CB 0.531 41.328 40.800 -0.004 0.000 0.969 189 D HN 0.313 nan 8.370 nan 0.000 0.509 190 T N 0.379 114.889 114.554 -0.072 0.000 2.928 190 T HA 0.517 4.865 4.350 -0.003 0.000 0.296 190 T C -1.761 172.822 174.700 -0.196 0.000 1.000 190 T CA -0.660 61.380 62.100 -0.100 0.000 0.989 190 T CB 1.843 70.672 68.868 -0.065 0.000 1.005 190 T HN 0.082 nan 8.240 nan 0.000 0.442 191 L N 3.033 124.166 121.223 -0.150 0.000 2.439 191 L HA 0.789 5.128 4.340 -0.003 0.000 0.270 191 L C -0.761 176.099 176.870 -0.018 0.000 0.972 191 L CA -0.238 54.514 54.840 -0.147 0.000 0.836 191 L CB 2.117 44.114 42.059 -0.104 0.000 1.255 191 L HN 0.579 nan 8.230 nan 0.000 0.404 192 S N 5.113 120.795 115.700 -0.030 0.000 2.456 192 S HA 0.664 5.132 4.470 -0.003 0.000 0.316 192 S C 0.022 174.658 174.600 0.060 0.000 1.089 192 S CA -0.479 57.811 58.200 0.149 0.000 1.101 192 S CB 0.693 64.005 63.200 0.186 0.000 0.995 192 S HN 0.740 nan 8.310 nan 0.000 0.468 193 L N 4.068 125.321 121.223 0.051 0.000 3.229 193 L HA 0.311 4.649 4.340 -0.003 0.000 0.286 193 L C 0.786 177.643 176.870 -0.022 0.000 1.239 193 L CA -0.314 54.525 54.840 -0.002 0.000 1.035 193 L CB 0.194 42.238 42.059 -0.025 0.000 1.408 193 L HN 0.736 nan 8.230 nan 0.000 0.593 194 E N -0.078 120.121 120.200 -0.002 0.000 2.437 194 E HA -0.129 4.220 4.350 -0.003 0.000 0.263 194 E C -0.462 176.091 176.600 -0.078 0.000 1.030 194 E CA -0.161 56.208 56.400 -0.051 0.000 0.934 194 E CB 0.394 30.070 29.700 -0.040 0.000 0.943 194 E HN 0.084 nan 8.360 nan 0.000 0.444 195 D N 1.644 121.988 120.400 -0.093 0.000 2.705 195 D HA -0.143 4.495 4.640 -0.003 0.000 0.240 195 D C -0.775 175.468 176.300 -0.095 0.000 1.137 195 D CA 0.642 54.592 54.000 -0.083 0.000 0.677 195 D CB -0.754 39.995 40.800 -0.085 0.000 1.049 195 D HN 0.542 nan 8.370 nan 0.000 0.427 196 N N -0.318 118.318 118.700 -0.106 0.000 3.369 196 N HA 0.313 5.051 4.740 -0.003 0.000 0.362 196 N C 0.260 175.627 175.510 -0.239 0.000 1.523 196 N CA -0.347 52.623 53.050 -0.134 0.000 0.684 196 N CB 0.567 38.984 38.487 -0.117 0.000 1.796 196 N HN 0.046 nan 8.380 nan 0.000 0.641 197 Q N 0.613 120.213 119.800 -0.334 0.000 2.158 197 Q HA 0.448 4.786 4.340 -0.003 0.000 0.306 197 Q C -0.750 174.903 176.000 -0.577 0.000 0.878 197 Q CA -0.087 55.287 55.803 -0.716 0.000 1.136 197 Q CB 0.544 29.038 28.738 -0.406 0.000 1.253 197 Q HN 0.408 nan 8.270 nan 0.000 0.441 198 I N 1.041 121.407 120.570 -0.340 0.000 2.371 198 I HA 0.043 4.211 4.170 -0.003 0.000 0.290 198 I C 1.115 177.193 176.117 -0.064 0.000 1.028 198 I CA 0.138 61.346 61.300 -0.154 0.000 1.345 198 I CB 1.422 39.365 38.000 -0.095 0.000 1.407 198 I HN 0.199 nan 8.210 nan 0.000 0.501 199 S N 2.078 117.774 115.700 -0.006 0.000 2.514 199 S HA 0.077 4.545 4.470 -0.003 0.000 0.223 199 S C 0.363 174.982 174.600 0.031 0.000 1.046 199 S CA -0.288 57.947 58.200 0.059 0.000 0.914 199 S CB 0.126 63.383 63.200 0.095 0.000 0.807 199 S HN 0.659 nan 8.310 nan 0.000 0.497 200 D N 1.855 122.259 120.400 0.006 0.000 2.427 200 D HA 0.378 5.016 4.640 -0.003 0.000 0.226 200 D C 0.404 176.694 176.300 -0.016 0.000 1.076 200 D CA -0.814 53.185 54.000 -0.001 0.000 0.849 200 D CB 0.841 41.640 40.800 -0.003 0.000 1.052 200 D HN 0.280 nan 8.370 nan 0.000 0.515 201 I N 1.686 122.243 120.570 -0.022 0.000 3.875 201 I HA 0.137 4.305 4.170 -0.003 0.000 0.329 201 I C 1.479 177.573 176.117 -0.039 0.000 1.295 201 I CA -0.221 61.057 61.300 -0.036 0.000 1.129 201 I CB -0.388 37.583 38.000 -0.048 0.000 1.008 201 I HN 0.145 nan 8.210 nan 0.000 0.413 202 V N 2.095 121.990 119.914 -0.031 0.000 2.439 202 V HA -0.192 3.926 4.120 -0.003 0.000 0.253 202 V C 0.084 176.159 176.094 -0.032 0.000 1.074 202 V CA 2.263 64.545 62.300 -0.030 0.000 1.076 202 V CB -1.884 29.925 31.823 -0.023 0.000 0.664 202 V HN 0.398 nan 8.190 nan 0.000 0.461 203 P HA -0.074 nan 4.420 nan 0.000 0.222 203 P C 1.649 178.927 177.300 -0.038 0.000 1.147 203 P CA 1.061 64.141 63.100 -0.033 0.000 0.790 203 P CB -0.076 31.604 31.700 -0.033 0.000 0.780 204 L N -1.607 119.590 121.223 -0.043 0.000 2.551 204 L HA -0.018 4.320 4.340 -0.003 0.000 0.228 204 L C 2.181 179.023 176.870 -0.047 0.000 1.153 204 L CA 0.560 55.371 54.840 -0.048 0.000 0.851 204 L CB -0.860 41.165 42.059 -0.057 0.000 0.959 204 L HN -0.026 nan 8.230 nan 0.000 0.451 205 A N -0.631 122.163 122.820 -0.042 0.000 2.015 205 A HA -0.177 4.141 4.320 -0.003 0.000 0.219 205 A C 2.279 179.842 177.584 -0.035 0.000 1.163 205 A CA 1.340 53.353 52.037 -0.040 0.000 0.646 205 A CB -0.858 18.120 19.000 -0.036 0.000 0.806 205 A HN 0.548 nan 8.150 nan 0.000 0.448 206 C N -0.583 118.697 119.300 -0.034 0.000 2.437 206 C HA 0.104 4.562 4.460 -0.003 0.000 0.283 206 C C 1.303 176.274 174.990 -0.032 0.000 1.424 206 C CA 0.035 59.035 59.018 -0.030 0.000 1.782 206 C CB -1.490 26.233 27.740 -0.029 0.000 1.833 206 C HN 0.505 nan 8.230 nan 0.000 0.532 207 L N 2.098 123.299 121.223 -0.037 0.000 2.719 207 L HA 0.105 4.443 4.340 -0.003 0.000 0.236 207 L C 1.792 178.638 176.870 -0.039 0.000 1.285 207 L CA 0.029 54.846 54.840 -0.039 0.000 1.222 207 L CB -0.582 41.450 42.059 -0.046 0.000 1.493 207 L HN 0.416 nan 8.230 nan 0.000 0.415 208 T N -3.887 110.647 114.554 -0.033 0.000 2.962 208 T HA -0.130 4.218 4.350 -0.003 0.000 0.270 208 T C 1.569 176.252 174.700 -0.029 0.000 1.088 208 T CA 0.711 62.792 62.100 -0.031 0.000 1.127 208 T CB -0.047 68.805 68.868 -0.025 0.000 0.883 208 T HN 0.344 nan 8.240 nan 0.000 0.493 209 K N 0.505 120.889 120.400 -0.027 0.000 2.439 209 K HA 0.228 4.546 4.320 -0.003 0.000 0.197 209 K C 0.454 177.035 176.600 -0.031 0.000 1.041 209 K CA -0.027 56.245 56.287 -0.024 0.000 0.970 209 K CB -0.326 32.164 32.500 -0.017 0.000 0.773 209 K HN 0.419 nan 8.250 nan 0.000 0.479 210 L N 1.677 122.874 121.223 -0.043 0.000 2.540 210 L HA -0.123 4.216 4.340 -0.003 0.000 0.276 210 L C 1.292 178.127 176.870 -0.059 0.000 1.212 210 L CA 0.466 55.271 54.840 -0.058 0.000 0.893 210 L CB 0.531 42.545 42.059 -0.075 0.000 1.138 210 L HN 0.225 nan 8.230 nan 0.000 0.491 211 Q N 1.484 121.249 119.800 -0.058 0.000 2.423 211 Q HA 0.185 4.523 4.340 -0.003 0.000 0.231 211 Q C -0.346 175.600 176.000 -0.090 0.000 0.894 211 Q CA 0.280 56.049 55.803 -0.056 0.000 0.938 211 Q CB 0.756 29.479 28.738 -0.026 0.000 1.079 211 Q HN 0.594 nan 8.270 nan 0.000 0.552 212 N N 0.888 119.517 118.700 -0.119 0.000 2.399 212 N HA 0.400 5.138 4.740 -0.003 0.000 0.284 212 N C -1.800 173.482 175.510 -0.380 0.000 1.025 212 N CA -0.315 52.601 53.050 -0.225 0.000 0.885 212 N CB 2.516 40.973 38.487 -0.050 0.000 1.339 212 N HN -0.028 nan 8.380 nan 0.000 0.487 213 L N 2.932 123.785 121.223 -0.617 0.000 2.476 213 L HA 0.491 4.829 4.340 -0.003 0.000 0.269 213 L C -1.962 174.525 176.870 -0.638 0.000 0.965 213 L CA -0.632 53.923 54.840 -0.476 0.000 0.845 213 L CB 1.020 42.931 42.059 -0.248 0.000 1.259 213 L HN 0.381 nan 8.230 nan 0.000 0.403 214 Y N 5.979 126.259 120.300 -0.034 0.000 2.328 214 Y HA 0.580 5.128 4.550 -0.003 0.000 0.333 214 Y C 0.403 176.263 175.900 -0.065 0.000 0.958 214 Y CA -0.630 57.453 58.100 -0.027 0.000 1.167 214 Y CB 1.650 40.113 38.460 0.005 0.000 1.151 214 Y HN 0.487 nan 8.280 nan 0.000 0.470 215 L N 1.386 122.615 121.223 0.010 0.000 3.410 215 L HA 0.222 4.560 4.340 -0.003 0.000 0.309 215 L C 0.309 177.107 176.870 -0.119 0.000 1.254 215 L CA -0.057 54.754 54.840 -0.047 0.000 1.048 215 L CB 0.641 42.671 42.059 -0.049 0.000 1.442 215 L HN 0.507 nan 8.230 nan 0.000 0.615 216 S N 0.946 116.488 115.700 -0.264 0.000 2.550 216 S HA -0.025 4.443 4.470 -0.003 0.000 0.285 216 S C 0.590 174.990 174.600 -0.333 0.000 1.326 216 S CA 0.335 58.187 58.200 -0.579 0.000 1.037 216 S CB 0.169 62.607 63.200 -1.269 0.000 0.838 216 S HN 0.341 nan 8.310 nan 0.000 0.519 217 K N 0.779 121.011 120.400 -0.280 0.000 3.278 217 K HA -0.233 4.085 4.320 -0.003 0.000 0.270 217 K C -0.062 176.507 176.600 -0.052 0.000 0.955 217 K CA 0.411 56.630 56.287 -0.113 0.000 0.723 217 K CB -1.432 31.014 32.500 -0.090 0.000 1.382 217 K HN 0.458 nan 8.250 nan 0.000 0.461 218 N N -0.299 118.390 118.700 -0.018 0.000 2.992 218 N HA 0.288 5.026 4.740 -0.003 0.000 0.338 218 N C -0.004 175.643 175.510 0.229 0.000 1.376 218 N CA -0.578 52.480 53.050 0.013 0.000 0.778 218 N CB 0.533 38.998 38.487 -0.035 0.000 1.232 218 N HN 0.169 nan 8.380 nan 0.000 0.581 219 H N 0.121 119.194 119.070 0.005 0.000 2.481 219 H HA 0.463 5.018 4.556 -0.003 0.000 0.273 219 H C -0.412 174.951 175.328 0.058 0.000 1.145 219 H CA -0.245 55.813 56.048 0.017 0.000 0.964 219 H CB -0.281 29.484 29.762 0.005 0.000 1.722 219 H HN 0.259 nan 8.280 nan 0.000 0.573 220 I N 1.179 121.875 120.570 0.210 0.000 2.395 220 I HA 0.063 4.231 4.170 -0.003 0.000 0.289 220 I C 1.007 177.315 176.117 0.319 0.000 1.023 220 I CA 0.072 61.500 61.300 0.213 0.000 1.350 220 I CB 1.370 39.478 38.000 0.180 0.000 1.409 220 I HN 0.180 nan 8.210 nan 0.000 0.507 221 S N 1.773 117.617 115.700 0.240 0.000 2.604 221 S HA 0.157 4.625 4.470 -0.003 0.000 0.235 221 S C 0.075 174.807 174.600 0.220 0.000 1.043 221 S CA -0.377 57.973 58.200 0.249 0.000 0.997 221 S CB 0.306 63.563 63.200 0.094 0.000 0.956 221 S HN 0.640 nan 8.310 nan 0.000 0.535 222 D N 1.252 121.720 120.400 0.113 0.000 2.440 222 D HA 0.380 5.018 4.640 -0.003 0.000 0.252 222 D C 0.378 176.639 176.300 -0.066 0.000 1.180 222 D CA -0.459 53.555 54.000 0.023 0.000 0.894 222 D CB 1.053 41.864 40.800 0.019 0.000 1.111 222 D HN 0.175 nan 8.370 nan 0.000 0.544 223 L N 3.208 124.331 121.223 -0.167 0.000 2.591 223 L HA 0.178 4.516 4.340 -0.003 0.000 0.228 223 L C 2.202 178.983 176.870 -0.147 0.000 1.133 223 L CA -0.020 54.671 54.840 -0.248 0.000 0.880 223 L CB 0.104 41.894 42.059 -0.450 0.000 1.033 223 L HN 0.203 nan 8.230 nan 0.000 0.450 224 R N 0.756 121.201 120.500 -0.091 0.000 2.105 224 R HA -0.138 4.200 4.340 -0.003 0.000 0.239 224 R C 2.229 178.492 176.300 -0.061 0.000 1.135 224 R CA 1.481 57.542 56.100 -0.064 0.000 0.967 224 R CB -0.315 29.961 30.300 -0.039 0.000 0.861 224 R HN 0.318 nan 8.270 nan 0.000 0.442 225 A N 0.561 123.345 122.820 -0.060 0.000 2.206 225 A HA 0.039 4.357 4.320 -0.003 0.000 0.211 225 A C 1.794 179.341 177.584 -0.061 0.000 1.158 225 A CA 0.564 52.570 52.037 -0.052 0.000 0.761 225 A CB -0.148 18.826 19.000 -0.044 0.000 0.801 225 A HN 0.174 nan 8.150 nan 0.000 0.473 226 L N -1.535 119.640 121.223 -0.080 0.000 2.558 226 L HA -0.043 4.295 4.340 -0.003 0.000 0.225 226 L C 2.303 179.128 176.870 -0.075 0.000 1.128 226 L CA 0.098 54.887 54.840 -0.085 0.000 0.868 226 L CB -0.403 41.588 42.059 -0.114 0.000 1.006 226 L HN 0.578 nan 8.230 nan 0.000 0.454 227 C N 0.648 119.908 119.300 -0.067 0.000 2.419 227 C HA -0.065 4.393 4.460 -0.003 0.000 0.281 227 C C 2.515 177.478 174.990 -0.046 0.000 1.336 227 C CA 1.182 60.166 59.018 -0.057 0.000 1.770 227 C CB -1.065 26.646 27.740 -0.048 0.000 1.929 227 C HN 0.633 nan 8.230 nan 0.000 0.509 228 G N -0.437 108.338 108.800 -0.043 0.000 2.985 228 G HA2 0.204 4.162 3.960 -0.003 0.000 0.209 228 G HA3 0.204 4.162 3.960 -0.003 0.000 0.209 228 G C 0.661 175.539 174.900 -0.038 0.000 1.165 228 G CA -0.139 44.939 45.100 -0.036 0.000 0.776 228 G HN 0.550 nan 8.290 nan 0.000 0.541 229 L N 1.376 122.572 121.223 -0.046 0.000 2.480 229 L HA 0.218 4.556 4.340 -0.003 0.000 0.243 229 L C 1.068 177.912 176.870 -0.044 0.000 1.315 229 L CA -0.341 54.471 54.840 -0.048 0.000 1.231 229 L CB 0.424 42.447 42.059 -0.060 0.000 1.444 229 L HN 0.000 nan 8.230 nan 0.000 0.409 230 K N 0.301 120.680 120.400 -0.035 0.000 2.487 230 K HA 0.079 4.397 4.320 -0.003 0.000 0.192 230 K C 0.710 177.294 176.600 -0.027 0.000 1.027 230 K CA 0.199 56.468 56.287 -0.029 0.000 1.054 230 K CB 0.248 32.734 32.500 -0.023 0.000 0.824 230 K HN 0.461 nan 8.250 nan 0.000 0.510 231 N N 0.905 119.588 118.700 -0.029 0.000 2.336 231 N HA 0.057 4.795 4.740 -0.003 0.000 0.189 231 N C 0.410 175.899 175.510 -0.034 0.000 1.113 231 N CA 0.059 53.093 53.050 -0.026 0.000 0.858 231 N CB 0.364 38.837 38.487 -0.023 0.000 0.970 231 N HN 0.146 nan 8.380 nan 0.000 0.471 232 L N 0.619 121.815 121.223 -0.045 0.000 2.490 232 L HA -0.040 4.298 4.340 -0.003 0.000 0.274 232 L C 1.193 178.036 176.870 -0.045 0.000 1.201 232 L CA 0.344 55.149 54.840 -0.058 0.000 0.869 232 L CB 0.580 42.594 42.059 -0.074 0.000 1.123 232 L HN -0.072 nan 8.230 nan 0.000 0.484 233 D N 0.801 121.172 120.400 -0.048 0.000 2.514 233 D HA 0.150 4.788 4.640 -0.003 0.000 0.249 233 D C -0.511 175.769 176.300 -0.032 0.000 1.036 233 D CA 0.464 54.446 54.000 -0.030 0.000 0.911 233 D CB 0.839 41.630 40.800 -0.015 0.000 1.145 233 D HN 0.139 nan 8.370 nan 0.000 0.495 234 V N 1.442 121.315 119.914 -0.068 0.000 2.638 234 V HA 0.563 4.681 4.120 -0.003 0.000 0.306 234 V C -1.292 174.691 176.094 -0.185 0.000 1.052 234 V CA -0.833 61.418 62.300 -0.081 0.000 0.885 234 V CB 2.234 34.031 31.823 -0.043 0.000 0.999 234 V HN 0.046 nan 8.190 nan 0.000 0.424 235 L N 4.329 125.477 121.223 -0.125 0.000 2.482 235 L HA 0.701 5.039 4.340 -0.003 0.000 0.263 235 L C -0.918 175.944 176.870 -0.015 0.000 0.957 235 L CA 0.100 54.856 54.840 -0.139 0.000 0.836 235 L CB 2.408 44.409 42.059 -0.097 0.000 1.324 235 L HN 0.718 nan 8.230 nan 0.000 0.406 236 E N 5.440 125.644 120.200 0.007 0.000 2.234 236 E HA 0.505 4.853 4.350 -0.003 0.000 0.266 236 E C -0.719 175.926 176.600 0.074 0.000 0.877 236 E CA -0.429 56.074 56.400 0.172 0.000 0.758 236 E CB 2.394 32.300 29.700 0.344 0.000 1.170 236 E HN 0.667 nan 8.360 nan 0.000 0.415 237 L N 2.967 124.276 121.223 0.144 0.000 3.519 237 L HA 0.227 4.565 4.340 -0.003 0.000 0.323 237 L C -0.210 176.769 176.870 0.182 0.000 1.289 237 L CA -0.378 54.537 54.840 0.124 0.000 1.039 237 L CB 0.269 42.446 42.059 0.196 0.000 1.438 237 L HN 0.469 nan 8.230 nan 0.000 0.619 238 F N -1.490 118.568 119.950 0.181 0.000 2.444 238 F HA 0.437 4.962 4.527 -0.003 0.000 0.331 238 F C 1.306 177.195 175.800 0.148 0.000 1.167 238 F CA -0.492 57.639 58.000 0.217 0.000 1.262 238 F CB 0.239 39.364 39.000 0.209 0.000 1.196 238 F HN 0.029 nan 8.300 nan 0.000 0.583 239 S N 0.625 116.486 115.700 0.267 0.000 3.628 239 S HA -0.202 4.266 4.470 -0.003 0.000 0.373 239 S C -0.204 174.312 174.600 -0.139 0.000 0.968 239 S CA 0.298 58.478 58.200 -0.033 0.000 1.215 239 S CB -1.740 61.575 63.200 0.193 0.000 0.912 239 S HN 0.719 nan 8.310 nan 0.000 0.495 240 Q N 1.155 120.837 119.800 -0.197 0.000 2.394 240 Q HA 0.297 4.635 4.340 -0.003 0.000 0.248 240 Q C 0.528 176.451 176.000 -0.128 0.000 0.992 240 Q CA 0.259 56.019 55.803 -0.072 0.000 0.888 240 Q CB 0.415 29.191 28.738 0.062 0.000 1.257 240 Q HN 0.416 nan 8.270 nan 0.000 0.462 241 E N 0.809 120.984 120.200 -0.041 0.000 2.593 241 E HA 0.423 4.771 4.350 -0.003 0.000 0.232 241 E C -1.079 175.410 176.600 -0.185 0.000 1.026 241 E CA -0.496 55.819 56.400 -0.142 0.000 0.772 241 E CB 1.356 30.953 29.700 -0.171 0.000 1.310 241 E HN 0.550 nan 8.360 nan 0.000 0.413 242 A N 3.022 125.783 122.820 -0.098 0.000 2.363 242 A HA 0.469 4.787 4.320 -0.003 0.000 0.270 242 A C -0.410 177.089 177.584 -0.143 0.000 1.121 242 A CA -0.458 51.538 52.037 -0.068 0.000 0.800 242 A CB 0.358 19.372 19.000 0.024 0.000 1.052 242 A HN 0.406 nan 8.150 nan 0.000 0.493 243 L N 3.091 124.234 121.223 -0.134 0.000 2.349 243 L HA 0.464 4.802 4.340 -0.003 0.000 0.278 243 L C -0.699 176.142 176.870 -0.047 0.000 0.996 243 L CA -0.468 54.300 54.840 -0.119 0.000 0.825 243 L CB 1.332 43.300 42.059 -0.152 0.000 1.243 243 L HN 0.685 nan 8.230 nan 0.000 0.412 244 N N 3.479 122.161 118.700 -0.031 0.000 2.483 244 N HA 0.251 4.989 4.740 -0.003 0.000 0.269 244 N C -0.501 175.012 175.510 0.005 0.000 1.209 244 N CA -0.363 52.692 53.050 0.008 0.000 0.969 244 N CB 0.881 39.389 38.487 0.035 0.000 1.173 244 N HN 0.495 nan 8.380 nan 0.000 0.475 245 K N 1.396 121.807 120.400 0.019 0.000 2.485 245 K HA 0.107 4.425 4.320 -0.003 0.000 0.277 245 K C -2.103 174.508 176.600 0.019 0.000 0.990 245 K CA -0.838 55.461 56.287 0.018 0.000 0.994 245 K CB -0.043 32.471 32.500 0.024 0.000 0.906 245 K HN 0.336 nan 8.250 nan 0.000 0.488 246 P HA 0.016 nan 4.420 nan 0.000 0.269 246 P C -0.454 176.864 177.300 0.031 0.000 1.215 246 P CA 0.105 63.216 63.100 0.019 0.000 0.780 246 P CB 0.383 32.097 31.700 0.024 0.000 0.898 247 I N -1.755 118.837 120.570 0.036 0.000 3.145 247 I HA 0.528 4.696 4.170 -0.003 0.000 0.313 247 I C -0.423 175.733 176.117 0.064 0.000 1.122 247 I CA -1.308 60.020 61.300 0.046 0.000 0.987 247 I CB 1.896 39.923 38.000 0.046 0.000 1.236 247 I HN 0.035 nan 8.210 nan 0.000 0.453 248 N N 2.224 120.966 118.700 0.070 0.000 2.492 248 N HA 0.033 4.771 4.740 -0.003 0.000 0.260 248 N C -0.296 175.292 175.510 0.129 0.000 1.215 248 N CA 0.013 53.126 53.050 0.104 0.000 0.923 248 N CB 0.330 38.865 38.487 0.079 0.000 1.092 248 N HN 0.648 nan 8.380 nan 0.000 0.448 249 H N 2.452 121.590 119.070 0.114 0.000 3.034 249 H HA -0.035 4.519 4.556 -0.003 0.000 0.324 249 H C -0.576 174.809 175.328 0.096 0.000 1.015 249 H CA 0.728 56.847 56.048 0.120 0.000 1.429 249 H CB 0.631 30.575 29.762 0.304 0.000 1.429 249 H HN 0.449 nan 8.280 nan 0.000 0.585 250 Q N 2.833 122.345 119.800 -0.480 0.000 2.456 250 Q HA 0.142 4.480 4.340 -0.003 0.000 0.283 250 Q C 0.867 176.548 176.000 -0.532 0.000 1.084 250 Q CA -0.569 54.997 55.803 -0.395 0.000 0.801 250 Q CB 1.856 30.521 28.738 -0.122 0.000 1.434 250 Q HN 0.753 nan 8.270 nan 0.000 0.419 251 S N 0.182 115.729 115.700 -0.256 0.000 2.423 251 S HA -0.031 4.437 4.470 -0.003 0.000 0.231 251 S C 0.427 175.065 174.600 0.062 0.000 1.014 251 S CA 0.642 58.790 58.200 -0.087 0.000 0.965 251 S CB -0.070 63.162 63.200 0.053 0.000 0.785 251 S HN 0.516 nan 8.310 nan 0.000 0.495 252 N N 1.426 120.163 118.700 0.063 0.000 2.564 252 N HA 0.449 5.187 4.740 -0.003 0.000 0.248 252 N C -1.869 173.691 175.510 0.084 0.000 0.986 252 N CA -0.294 52.825 53.050 0.116 0.000 0.921 252 N CB 1.665 40.209 38.487 0.093 0.000 1.136 252 N HN 0.218 nan 8.380 nan 0.000 0.509 253 L N 2.868 124.176 121.223 0.142 0.000 2.287 253 L HA 0.463 4.801 4.340 -0.003 0.000 0.287 253 L C -0.804 176.215 176.870 0.249 0.000 1.022 253 L CA -0.648 54.287 54.840 0.158 0.000 0.814 253 L CB 1.533 43.680 42.059 0.146 0.000 1.217 253 L HN 0.118 nan 8.230 nan 0.000 0.420 254 V N 5.759 125.775 119.914 0.170 0.000 2.384 254 V HA 0.563 4.681 4.120 -0.003 0.000 0.287 254 V C -0.569 175.625 176.094 0.168 0.000 1.020 254 V CA -0.651 61.733 62.300 0.141 0.000 0.850 254 V CB 1.752 33.613 31.823 0.064 0.000 0.987 254 V HN 0.450 nan 8.190 nan 0.000 0.436 255 V N 6.973 127.015 119.914 0.213 0.000 2.525 255 V HA 0.395 4.514 4.120 -0.003 0.000 0.299 255 V C -2.509 173.682 176.094 0.162 0.000 1.034 255 V CA -2.086 60.354 62.300 0.233 0.000 0.863 255 V CB 2.283 34.356 31.823 0.416 0.000 0.999 255 V HN 0.692 nan 8.190 nan 0.000 0.423 256 P HA 0.029 nan 4.420 nan 0.000 0.263 256 P C -0.272 177.104 177.300 0.127 0.000 1.195 256 P CA 0.102 63.259 63.100 0.095 0.000 0.762 256 P CB 0.258 32.006 31.700 0.081 0.000 0.799 257 N N 2.477 121.235 118.700 0.097 0.000 2.447 257 N HA 0.007 4.745 4.740 -0.003 0.000 0.263 257 N C 0.577 176.158 175.510 0.118 0.000 1.226 257 N CA 0.475 53.586 53.050 0.102 0.000 0.906 257 N CB 0.126 38.665 38.487 0.086 0.000 1.060 257 N HN 0.320 nan 8.380 nan 0.000 0.468 258 T N -0.794 113.851 114.554 0.151 0.000 3.085 258 T HA 0.181 4.529 4.350 -0.003 0.000 0.264 258 T C 0.309 175.036 174.700 0.046 0.000 1.019 258 T CA -0.385 61.773 62.100 0.096 0.000 0.910 258 T CB -0.223 68.711 68.868 0.109 0.000 1.059 258 T HN 0.103 nan 8.240 nan 0.000 0.542 259 V N 3.282 123.197 119.914 0.002 0.000 2.389 259 V HA 0.378 4.496 4.120 -0.003 0.000 0.264 259 V C -0.171 175.893 176.094 -0.050 0.000 1.049 259 V CA -0.521 61.696 62.300 -0.139 0.000 0.932 259 V CB 0.315 31.847 31.823 -0.485 0.000 1.011 259 V HN 0.286 nan 8.190 nan 0.000 0.475 260 K N 3.799 124.216 120.400 0.027 0.000 2.323 260 K HA 0.421 4.739 4.320 -0.003 0.000 0.259 260 K C -0.135 176.497 176.600 0.055 0.000 0.947 260 K CA -0.761 55.547 56.287 0.036 0.000 0.819 260 K CB 1.643 34.152 32.500 0.015 0.000 1.109 260 K HN 0.500 nan 8.250 nan 0.000 0.429 261 N N 0.816 119.547 118.700 0.051 0.000 2.288 261 N HA -0.037 4.701 4.740 -0.003 0.000 0.237 261 N C 1.143 176.621 175.510 -0.054 0.000 1.311 261 N CA 0.564 53.621 53.050 0.012 0.000 0.909 261 N CB 0.780 39.291 38.487 0.041 0.000 1.167 261 N HN 0.615 nan 8.380 nan 0.000 0.476 262 T N -1.981 112.522 114.554 -0.085 0.000 2.849 262 T HA -0.202 4.146 4.350 -0.003 0.000 0.270 262 T C 0.912 175.584 174.700 -0.047 0.000 1.066 262 T CA 1.521 63.571 62.100 -0.084 0.000 1.130 262 T CB -0.242 68.576 68.868 -0.083 0.000 0.864 262 T HN 0.658 nan 8.240 nan 0.000 0.481 263 D N 0.928 121.312 120.400 -0.027 0.000 2.328 263 D HA 0.222 4.860 4.640 -0.003 0.000 0.226 263 D C 1.642 177.937 176.300 -0.009 0.000 1.066 263 D CA 0.524 54.515 54.000 -0.016 0.000 0.861 263 D CB -0.743 40.053 40.800 -0.007 0.000 0.912 263 D HN 0.615 nan 8.370 nan 0.000 0.521 264 G N 0.243 109.037 108.800 -0.010 0.000 2.179 264 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.260 264 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.260 264 G C 0.378 175.284 174.900 0.009 0.000 0.977 264 G CA 0.403 45.502 45.100 -0.002 0.000 0.641 264 G HN 0.739 nan 8.290 nan 0.000 0.533 265 S N 0.332 116.041 115.700 0.014 0.000 2.576 265 S HA 0.635 5.103 4.470 -0.003 0.000 0.276 265 S C 0.603 175.223 174.600 0.033 0.000 1.339 265 S CA -0.691 57.524 58.200 0.025 0.000 1.039 265 S CB 1.766 64.984 63.200 0.030 0.000 0.902 265 S HN 0.559 nan 8.310 nan 0.000 0.516 266 L N 2.396 123.645 121.223 0.043 0.000 2.453 266 L HA 0.209 4.547 4.340 -0.003 0.000 0.272 266 L C -0.203 176.692 176.870 0.041 0.000 1.182 266 L CA -0.582 54.288 54.840 0.049 0.000 0.858 266 L CB 0.547 42.663 42.059 0.095 0.000 1.120 266 L HN 0.503 nan 8.230 nan 0.000 0.474 267 V N 2.587 122.494 119.914 -0.012 0.000 2.498 267 V HA 0.125 4.243 4.120 -0.003 0.000 0.279 267 V C 0.482 176.511 176.094 -0.108 0.000 1.048 267 V CA -0.443 61.836 62.300 -0.035 0.000 0.967 267 V CB 1.391 33.152 31.823 -0.102 0.000 0.988 267 V HN 0.734 nan 8.190 nan 0.000 0.473 268 T N 8.133 122.637 114.554 -0.084 0.000 2.761 268 T HA 0.280 4.628 4.350 -0.003 0.000 0.296 268 T C -2.266 172.289 174.700 -0.241 0.000 0.934 268 T CA -0.694 61.251 62.100 -0.258 0.000 1.091 268 T CB 0.939 69.779 68.868 -0.048 0.000 0.896 268 T HN 0.492 nan 8.240 nan 0.000 0.515 269 P HA 0.155 nan 4.420 nan 0.000 0.269 269 P C 0.563 177.825 177.300 -0.063 0.000 1.209 269 P CA -0.125 62.888 63.100 -0.146 0.000 0.776 269 P CB 0.864 32.372 31.700 -0.320 0.000 0.876 270 E N 1.444 121.683 120.200 0.065 0.000 2.340 270 E HA 0.149 4.497 4.350 -0.003 0.000 0.198 270 E C -0.028 176.598 176.600 0.043 0.000 0.961 270 E CA 0.313 56.747 56.400 0.056 0.000 0.905 270 E CB 0.314 30.073 29.700 0.097 0.000 0.884 270 E HN 0.372 nan 8.360 nan 0.000 0.491 271 I N 1.563 122.177 120.570 0.073 0.000 2.607 271 I HA 0.361 4.529 4.170 -0.003 0.000 0.290 271 I C -1.023 175.170 176.117 0.126 0.000 1.129 271 I CA -0.800 60.544 61.300 0.074 0.000 1.042 271 I CB 2.287 40.328 38.000 0.068 0.000 1.242 271 I HN -0.070 nan 8.210 nan 0.000 0.421 272 I N 4.067 124.703 120.570 0.110 0.000 2.465 272 I HA 0.284 4.452 4.170 -0.003 0.000 0.291 272 I C 0.525 176.782 176.117 0.234 0.000 1.014 272 I CA -0.449 60.957 61.300 0.176 0.000 1.093 272 I CB 2.285 40.270 38.000 -0.024 0.000 1.267 272 I HN 0.684 nan 8.210 nan 0.000 0.431 273 S N 3.697 119.622 115.700 0.374 0.000 2.596 273 S HA 0.086 4.554 4.470 -0.003 0.000 0.260 273 S C 0.356 175.197 174.600 0.402 0.000 1.336 273 S CA -0.297 58.090 58.200 0.311 0.000 0.993 273 S CB 0.510 63.848 63.200 0.230 0.000 0.923 273 S HN 0.812 nan 8.310 nan 0.000 0.567 274 D N 0.357 120.898 120.400 0.235 0.000 2.701 274 D HA -0.198 4.440 4.640 -0.003 0.000 0.235 274 D C 0.115 176.584 176.300 0.281 0.000 1.155 274 D CA 1.387 55.522 54.000 0.225 0.000 0.649 274 D CB -1.537 39.371 40.800 0.181 0.000 1.050 274 D HN 0.928 nan 8.370 nan 0.000 0.425 275 D N -1.442 119.069 120.400 0.185 0.000 2.911 275 D HA -0.166 4.473 4.640 -0.003 0.000 0.227 275 D C 0.789 177.138 176.300 0.082 0.000 1.164 275 D CA 1.444 55.516 54.000 0.120 0.000 0.782 275 D CB -0.950 39.916 40.800 0.109 0.000 1.094 275 D HN 0.637 nan 8.370 nan 0.000 0.425 276 G N -0.435 108.379 108.800 0.023 0.000 2.651 276 G HA2 0.469 4.427 3.960 -0.003 0.000 0.260 276 G HA3 0.469 4.427 3.960 -0.003 0.000 0.260 276 G C -0.253 174.468 174.900 -0.299 0.000 1.216 276 G CA -0.196 44.681 45.100 -0.370 0.000 0.913 276 G HN 0.219 nan 8.290 nan 0.000 0.535 277 D N -1.452 118.719 120.400 -0.382 0.000 2.732 277 D HA 0.285 4.923 4.640 -0.003 0.000 0.229 277 D C -1.419 174.762 176.300 -0.200 0.000 1.152 277 D CA -0.282 53.593 54.000 -0.209 0.000 0.854 277 D CB 2.327 43.048 40.800 -0.132 0.000 1.590 277 D HN 0.214 nan 8.370 nan 0.000 0.468 278 Y N 0.993 121.136 120.300 -0.262 0.000 2.320 278 Y HA 0.296 4.844 4.550 -0.003 0.000 0.334 278 Y C -0.299 175.497 175.900 -0.174 0.000 1.055 278 Y CA -0.362 57.588 58.100 -0.251 0.000 1.143 278 Y CB 1.078 39.413 38.460 -0.208 0.000 1.193 278 Y HN 0.236 nan 8.280 nan 0.000 0.477 279 E N 5.643 125.532 120.200 -0.518 0.000 2.914 279 E HA 0.110 4.458 4.350 -0.003 0.000 0.246 279 E C -0.923 175.264 176.600 -0.688 0.000 1.146 279 E CA -0.643 55.460 56.400 -0.494 0.000 0.803 279 E CB 0.921 30.463 29.700 -0.262 0.000 1.409 279 E HN 0.531 nan 8.360 nan 0.000 0.392 280 K N 3.168 122.930 120.400 -1.064 0.000 2.510 280 K HA -0.089 4.229 4.320 -0.003 0.000 0.272 280 K C -1.592 174.794 176.600 -0.357 0.000 1.025 280 K CA -0.037 55.786 56.287 -0.773 0.000 1.134 280 K CB 0.502 32.734 32.500 -0.447 0.000 0.827 280 K HN 0.233 nan 8.250 nan 0.000 0.485 281 P HA 0.130 nan 4.420 nan 0.000 0.263 281 P C -1.021 176.235 177.300 -0.073 0.000 1.448 281 P CA -0.097 62.923 63.100 -0.132 0.000 0.983 281 P CB 0.399 32.072 31.700 -0.045 0.000 1.481 282 N N -0.044 118.553 118.700 -0.171 0.000 2.361 282 N HA 0.278 5.016 4.740 -0.003 0.000 0.302 282 N C -0.696 174.766 175.510 -0.081 0.000 1.074 282 N CA -0.614 52.389 53.050 -0.077 0.000 0.850 282 N CB 2.555 40.998 38.487 -0.074 0.000 1.228 282 N HN -0.250 nan 8.380 nan 0.000 0.491 283 V N 1.714 121.568 119.914 -0.101 0.000 2.439 283 V HA 0.358 4.476 4.120 -0.003 0.000 0.282 283 V C 0.262 176.144 176.094 -0.353 0.000 1.039 283 V CA -0.393 61.699 62.300 -0.346 0.000 0.913 283 V CB 0.955 32.353 31.823 -0.709 0.000 0.983 283 V HN 0.450 nan 8.190 nan 0.000 0.460 284 K N 4.415 124.537 120.400 -0.462 0.000 2.397 284 K HA 0.517 4.835 4.320 -0.003 0.000 0.253 284 K C -1.486 174.949 176.600 -0.275 0.000 0.932 284 K CA -0.504 55.666 56.287 -0.195 0.000 0.795 284 K CB 2.223 34.654 32.500 -0.114 0.000 1.159 284 K HN 0.614 nan 8.250 nan 0.000 0.424 285 W N 2.161 123.489 121.300 0.047 0.000 2.819 285 W HA 0.221 4.879 4.660 -0.003 0.000 0.337 285 W C -0.124 176.456 176.519 0.101 0.000 1.077 285 W CA -0.615 56.769 57.345 0.064 0.000 1.226 285 W CB 1.601 31.090 29.460 0.048 0.000 1.419 285 W HN 0.546 nan 8.180 nan 0.000 0.502 286 H N 3.768 122.976 119.070 0.230 0.000 2.640 286 H HA 0.365 4.919 4.556 -0.003 0.000 0.297 286 H C -0.938 174.487 175.328 0.162 0.000 1.073 286 H CA -0.122 56.014 56.048 0.147 0.000 1.305 286 H CB 0.551 30.367 29.762 0.091 0.000 1.404 286 H HN 0.322 nan 8.280 nan 0.000 0.459 287 L N 9.133 130.292 121.223 -0.107 0.000 2.599 287 L HA 0.233 4.572 4.340 -0.003 0.000 0.241 287 L C -1.562 175.236 176.870 -0.119 0.000 1.207 287 L CA -1.723 53.054 54.840 -0.104 0.000 0.987 287 L CB 1.264 43.355 42.059 0.055 0.000 1.318 287 L HN 0.553 nan 8.230 nan 0.000 0.458 288 P HA -0.197 nan 4.420 nan 0.000 0.216 288 P C 0.193 177.522 177.300 0.049 0.000 1.153 288 P CA 1.356 64.375 63.100 -0.135 0.000 0.858 288 P CB 0.177 31.789 31.700 -0.147 0.000 0.789 289 E N -0.795 119.425 120.200 0.034 0.000 2.222 289 E HA 0.223 4.571 4.350 -0.003 0.000 0.272 289 E C -0.806 175.810 176.600 0.027 0.000 0.982 289 E CA -1.270 55.165 56.400 0.058 0.000 0.842 289 E CB 1.020 30.732 29.700 0.019 0.000 1.144 289 E HN -0.061 nan 8.360 nan 0.000 0.397 290 F N 1.708 121.506 119.950 -0.254 0.000 2.529 290 F HA 0.229 4.754 4.527 -0.003 0.000 0.365 290 F C -0.154 175.467 175.800 -0.299 0.000 1.102 290 F CA 0.667 58.306 58.000 -0.602 0.000 1.271 290 F CB 1.180 39.858 39.000 -0.536 0.000 1.120 290 F HN 0.456 nan 8.300 nan 0.000 0.579 291 T N 5.575 119.376 114.554 -1.255 0.000 2.952 291 T HA 0.213 4.561 4.350 -0.003 0.000 0.305 291 T C 0.447 174.431 174.700 -1.194 0.000 1.064 291 T CA -0.543 61.001 62.100 -0.927 0.000 1.008 291 T CB 0.671 69.278 68.868 -0.434 0.000 1.078 291 T HN 0.783 nan 8.240 nan 0.000 0.459 292 N N 2.699 120.923 118.700 -0.793 0.000 2.521 292 N HA 0.039 4.777 4.740 -0.003 0.000 0.188 292 N C 0.076 175.419 175.510 -0.278 0.000 1.146 292 N CA -0.164 52.609 53.050 -0.462 0.000 0.893 292 N CB 0.405 38.833 38.487 -0.098 0.000 0.975 292 N HN 0.825 nan 8.380 nan 0.000 0.451 293 E N -0.356 119.661 120.200 -0.304 0.000 2.388 293 E HA 0.452 4.800 4.350 -0.003 0.000 0.280 293 E C -1.244 175.179 176.600 -0.296 0.000 1.019 293 E CA -1.185 55.063 56.400 -0.254 0.000 0.806 293 E CB 1.923 31.520 29.700 -0.171 0.000 1.246 293 E HN -0.037 nan 8.360 nan 0.000 0.443 294 V N -1.033 118.668 119.914 -0.355 0.000 3.141 294 V HA 0.973 5.091 4.120 -0.003 0.000 0.312 294 V C -0.438 175.545 176.094 -0.185 0.000 1.157 294 V CA -0.146 61.914 62.300 -0.399 0.000 1.041 294 V CB 1.336 32.502 31.823 -1.096 0.000 1.071 294 V HN 1.171 nan 8.190 nan 0.000 0.441 295 S N 0.592 116.340 115.700 0.079 0.000 2.611 295 S HA 0.901 5.369 4.470 -0.003 0.000 0.268 295 S C -1.256 173.600 174.600 0.426 0.000 1.156 295 S CA -0.653 57.638 58.200 0.151 0.000 0.817 295 S CB 1.781 64.970 63.200 -0.018 0.000 1.122 295 S HN 2.170 nan 8.310 nan 0.000 0.466 296 F N -0.891 119.184 119.950 0.208 0.000 2.613 296 F HA 0.860 5.385 4.527 -0.003 0.000 0.310 296 F C -1.293 174.569 175.800 0.103 0.000 1.085 296 F CA -1.393 56.700 58.000 0.154 0.000 0.945 296 F CB 0.826 39.905 39.000 0.132 0.000 1.298 296 F HN 0.627 nan 8.300 nan 0.000 0.455 297 I N 2.836 123.532 120.570 0.210 0.000 2.493 297 I HA 0.563 4.731 4.170 -0.003 0.000 0.298 297 I C -0.974 175.262 176.117 0.198 0.000 0.998 297 I CA -0.923 60.413 61.300 0.059 0.000 1.137 297 I CB 1.887 39.898 38.000 0.019 0.000 1.310 297 I HN 0.714 nan 8.210 nan 0.000 0.445 298 F N 4.983 124.953 119.950 0.034 0.000 2.620 298 F HA 0.731 5.256 4.527 -0.003 0.000 0.320 298 F C -1.469 174.420 175.800 0.148 0.000 1.069 298 F CA -1.284 56.746 58.000 0.050 0.000 0.953 298 F CB 1.360 40.328 39.000 -0.052 0.000 1.322 298 F HN 0.375 nan 8.300 nan 0.000 0.479 299 Y N 1.600 122.028 120.300 0.214 0.000 2.348 299 Y HA 0.506 5.054 4.550 -0.003 0.000 0.321 299 Y C -1.690 174.325 175.900 0.191 0.000 1.163 299 Y CA -0.435 57.761 58.100 0.160 0.000 1.070 299 Y CB 1.674 40.184 38.460 0.085 0.000 1.250 299 Y HN 0.956 nan 8.280 nan 0.000 0.425 300 Q N 8.666 128.314 119.800 -0.252 0.000 2.280 300 Q HA 0.501 4.839 4.340 -0.003 0.000 0.259 300 Q C -3.030 172.893 176.000 -0.129 0.000 0.964 300 Q CA -2.036 53.729 55.803 -0.063 0.000 0.844 300 Q CB 2.815 31.649 28.738 0.161 0.000 1.334 300 Q HN 0.382 nan 8.270 nan 0.000 0.423 301 P HA 0.114 nan 4.420 nan 0.000 0.269 301 P C -0.970 176.344 177.300 0.023 0.000 1.209 301 P CA -0.147 62.929 63.100 -0.039 0.000 0.776 301 P CB 0.922 32.630 31.700 0.013 0.000 0.876 302 V N 2.525 122.453 119.914 0.023 0.000 2.760 302 V HA 0.363 4.481 4.120 -0.003 0.000 0.309 302 V C -0.174 175.919 176.094 -0.002 0.000 1.077 302 V CA -0.320 61.987 62.300 0.013 0.000 0.910 302 V CB 2.515 34.339 31.823 0.001 0.000 1.008 302 V HN 0.501 nan 8.190 nan 0.000 0.424 303 T N 6.063 120.612 114.554 -0.009 0.000 2.792 303 T HA 0.717 5.066 4.350 -0.003 0.000 0.280 303 T C -0.549 174.135 174.700 -0.027 0.000 0.990 303 T CA -0.191 61.901 62.100 -0.013 0.000 0.960 303 T CB 0.908 69.774 68.868 -0.004 0.000 0.939 303 T HN 0.421 nan 8.240 nan 0.000 0.439 304 I N 2.628 123.178 120.570 -0.033 0.000 2.478 304 I HA 0.534 4.702 4.170 -0.003 0.000 0.287 304 I C 1.044 177.140 176.117 -0.036 0.000 1.042 304 I CA -0.630 60.645 61.300 -0.041 0.000 1.067 304 I CB 1.451 39.416 38.000 -0.059 0.000 1.233 304 I HN 0.888 nan 8.210 nan 0.000 0.431 305 G N 6.348 115.131 108.800 -0.029 0.000 2.591 305 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.298 305 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.298 305 G C 0.508 175.397 174.900 -0.019 0.000 1.195 305 G CA 0.222 45.307 45.100 -0.025 0.000 0.989 305 G HN 0.668 nan 8.290 nan 0.000 0.551 306 K N 1.555 121.944 120.400 -0.018 0.000 2.437 306 K HA 0.561 4.879 4.320 -0.003 0.000 0.205 306 K C 0.579 177.173 176.600 -0.011 0.000 1.026 306 K CA 0.520 56.800 56.287 -0.011 0.000 1.153 306 K CB 0.791 33.286 32.500 -0.007 0.000 0.863 306 K HN 0.750 nan 8.250 nan 0.000 0.502 307 A N 1.587 124.396 122.820 -0.018 0.000 2.304 307 A HA 0.453 4.771 4.320 -0.003 0.000 0.323 307 A C -0.786 176.792 177.584 -0.011 0.000 1.195 307 A CA -0.615 51.411 52.037 -0.019 0.000 0.826 307 A CB 0.684 19.659 19.000 -0.042 0.000 1.184 307 A HN 0.097 nan 8.150 nan 0.000 0.496 308 K N 1.179 121.581 120.400 0.003 0.000 2.323 308 K HA 0.674 4.992 4.320 -0.003 0.000 0.259 308 K C -0.428 176.189 176.600 0.028 0.000 0.947 308 K CA -0.198 56.097 56.287 0.014 0.000 0.819 308 K CB 2.188 34.700 32.500 0.020 0.000 1.109 308 K HN 0.839 nan 8.250 nan 0.000 0.429 309 A N 2.916 125.755 122.820 0.032 0.000 2.435 309 A HA 0.675 4.993 4.320 -0.003 0.000 0.296 309 A C -1.017 176.602 177.584 0.059 0.000 1.147 309 A CA -0.963 51.113 52.037 0.064 0.000 0.775 309 A CB 1.167 20.201 19.000 0.057 0.000 1.340 309 A HN 0.736 nan 8.150 nan 0.000 0.427 310 R N 0.435 120.993 120.500 0.096 0.000 2.310 310 R HA 0.294 4.632 4.340 -0.003 0.000 0.316 310 R C -1.426 174.967 176.300 0.155 0.000 1.004 310 R CA -0.268 55.833 56.100 0.002 0.000 0.900 310 R CB 1.042 31.332 30.300 -0.016 0.000 1.152 310 R HN 0.527 nan 8.270 nan 0.000 0.513 311 F N 5.600 125.534 119.950 -0.026 0.000 2.462 311 F HA 0.138 4.663 4.527 -0.003 0.000 0.360 311 F C -0.103 175.801 175.800 0.174 0.000 1.134 311 F CA -0.367 57.704 58.000 0.117 0.000 1.148 311 F CB -0.176 38.910 39.000 0.144 0.000 1.147 311 F HN 0.437 nan 8.300 nan 0.000 0.550 312 H N 4.273 123.268 119.070 -0.125 0.000 2.895 312 H HA 0.722 5.276 4.556 -0.003 0.000 0.373 312 H C -0.679 174.157 175.328 -0.819 0.000 1.174 312 H CA -0.147 55.610 56.048 -0.484 0.000 1.144 312 H CB 1.931 31.654 29.762 -0.066 0.000 1.793 312 H HN 0.770 nan 8.280 nan 0.000 0.551 313 G N 2.173 109.802 108.800 -1.952 0.000 2.325 313 G HA2 0.275 4.234 3.960 -0.003 0.000 0.295 313 G HA3 0.275 4.234 3.960 -0.003 0.000 0.295 313 G C -1.872 172.359 174.900 -1.114 0.000 1.274 313 G CA -0.986 43.223 45.100 -1.484 0.000 0.857 313 G HN 0.742 nan 8.290 nan 0.000 0.499 314 R N -0.682 119.484 120.500 -0.556 0.000 2.621 314 R HA 0.652 4.990 4.340 -0.003 0.000 0.284 314 R C -1.546 174.613 176.300 -0.236 0.000 0.998 314 R CA -0.569 55.340 56.100 -0.318 0.000 0.895 314 R CB 2.283 32.434 30.300 -0.249 0.000 1.195 314 R HN 0.480 nan 8.270 nan 0.000 0.450 315 V N 3.411 123.079 119.914 -0.411 0.000 2.370 315 V HA 0.363 4.481 4.120 -0.003 0.000 0.279 315 V C -0.204 175.651 176.094 -0.398 0.000 1.029 315 V CA -0.435 61.583 62.300 -0.471 0.000 0.870 315 V CB 1.635 32.941 31.823 -0.862 0.000 0.984 315 V HN 0.806 nan 8.190 nan 0.000 0.451 316 T N 4.683 119.101 114.554 -0.226 0.000 2.795 316 T HA 0.451 4.799 4.350 -0.003 0.000 0.282 316 T C -0.381 174.252 174.700 -0.113 0.000 0.980 316 T CA -0.362 61.642 62.100 -0.160 0.000 1.012 316 T CB 1.438 70.220 68.868 -0.143 0.000 0.936 316 T HN 0.653 nan 8.240 nan 0.000 0.457 317 Q N 3.868 123.606 119.800 -0.105 0.000 2.413 317 Q HA 0.410 4.748 4.340 -0.003 0.000 0.258 317 Q C -2.829 173.099 176.000 -0.121 0.000 1.037 317 Q CA -2.186 53.566 55.803 -0.084 0.000 0.764 317 Q CB 1.184 29.883 28.738 -0.064 0.000 1.217 317 Q HN 0.239 nan 8.270 nan 0.000 0.490 318 P HA 0.276 nan 4.420 nan 0.000 0.278 318 P C -0.967 176.307 177.300 -0.042 0.000 1.238 318 P CA -0.222 62.836 63.100 -0.070 0.000 0.794 318 P CB 0.901 32.578 31.700 -0.038 0.000 0.955 319 L N 2.025 123.229 121.223 -0.031 0.000 2.354 319 L HA 0.521 4.859 4.340 -0.003 0.000 0.269 319 L C 0.490 177.479 176.870 0.199 0.000 1.005 319 L CA -0.886 53.987 54.840 0.056 0.000 0.819 319 L CB 2.012 44.066 42.059 -0.007 0.000 1.311 319 L HN 0.254 nan 8.230 nan 0.000 0.423 320 K N 1.384 121.919 120.400 0.224 0.000 2.210 320 K HA 0.602 4.921 4.320 -0.003 0.000 0.236 320 K C -0.691 176.013 176.600 0.172 0.000 1.016 320 K CA -0.811 55.585 56.287 0.181 0.000 0.913 320 K CB 1.291 33.844 32.500 0.090 0.000 1.141 320 K HN 0.551 nan 8.250 nan 0.000 0.462 321 E N 0.000 120.178 120.200 -0.036 0.000 2.725 321 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 321 E CA 0.000 56.294 56.400 -0.177 0.000 0.976 321 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 321 E HN 0.000 nan 8.360 nan 0.000 0.440