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 2gl6_1_C DATA FIRST_RESID 48 DATA SEQUENCE FPPSADYPDL RKHNNCMAEC LTPAIYAKLR NKVTPNGYTL DQCIQTGVDN DATA SEQUENCE PXXXXXXTVG MVAGDEESYE VFADLFDPVI KLRHNGYDPR VMKHTTDLDA DATA SEQUENCE SKITQGQFDE HYVLSSRVRT GRSIRGLSLP PACTRAERRE VENVAITALE DATA SEQUENCE GLKGDLAGRY YKLXXXXXXD QQRLIDDHFL FDKPVSPLLT CAGMARDWPD DATA SEQUENCE ARGIWHNYDK TFLIWINEED HTRVISMEKG GNMKRVFERF CRGLKEVERL DATA SEQUENCE IQERGWEFMW NERLGYILTC PSNLGTGLRA GVHVRIPKLS KDPRFSKILE DATA SEQUENCE NLRLQKRGTG GVDTAAVADV YDISNIDRIG RSEVELVQIV IDGVNYLVDC DATA SEQUENCE EKKXXXXXXI KVPPPLPQF 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 48 F HA 0.000 nan 4.527 nan 0.000 0.279 48 F C 0.000 175.824 175.800 0.039 0.000 0.967 48 F CA 0.000 58.019 58.000 0.031 0.000 1.383 48 F CB 0.000 39.022 39.000 0.036 0.000 1.145 49 P HA 0.269 nan 4.420 nan 0.000 0.271 49 P C -2.268 175.142 177.300 0.184 0.000 1.216 49 P CA -1.125 62.072 63.100 0.160 0.000 0.776 49 P CB 0.317 32.090 31.700 0.122 0.000 0.881 50 P HA -0.227 nan 4.420 nan 0.000 0.217 50 P C 1.351 178.843 177.300 0.320 0.000 1.162 50 P CA 1.806 65.050 63.100 0.240 0.000 0.901 50 P CB -0.223 31.586 31.700 0.183 0.000 0.793 51 S N -0.741 115.079 115.700 0.200 0.000 2.419 51 S HA -0.154 4.315 4.470 -0.002 0.000 0.235 51 S C 2.000 176.648 174.600 0.081 0.000 1.019 51 S CA 1.221 59.490 58.200 0.115 0.000 0.982 51 S CB -1.008 62.199 63.200 0.012 0.000 0.789 51 S HN 0.205 nan 8.310 nan 0.000 0.490 52 A N 1.470 124.343 122.820 0.089 0.000 2.019 52 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 52 A C 1.735 179.297 177.584 -0.037 0.000 1.164 52 A CA 1.403 53.452 52.037 0.020 0.000 0.644 52 A CB -0.293 18.741 19.000 0.058 0.000 0.805 52 A HN 0.328 nan 8.150 nan 0.000 0.449 53 D N -2.408 118.021 120.400 0.047 0.000 2.350 53 D HA 0.062 4.701 4.640 -0.002 0.000 0.213 53 D C -0.227 175.942 176.300 -0.218 0.000 1.031 53 D CA -0.116 53.887 54.000 0.006 0.000 0.861 53 D CB -0.089 40.847 40.800 0.226 0.000 0.926 53 D HN 0.464 nan 8.370 nan 0.000 0.520 54 Y N 3.421 123.466 120.300 -0.426 0.000 2.810 54 Y HA 0.017 4.565 4.550 -0.003 0.000 0.332 54 Y C -1.741 173.860 175.900 -0.498 0.000 1.243 54 Y CA -1.444 56.222 58.100 -0.724 0.000 1.537 54 Y CB 0.345 38.557 38.460 -0.414 0.000 1.265 54 Y HN -0.032 nan 8.280 nan 0.000 0.572 55 P HA -0.009 nan 4.420 nan 0.000 0.271 55 P C -1.041 176.004 177.300 -0.424 0.000 1.218 55 P CA -0.212 62.527 63.100 -0.602 0.000 0.780 55 P CB 0.800 32.116 31.700 -0.640 0.000 0.901 56 D N 2.242 122.488 120.400 -0.257 0.000 2.352 56 D HA 0.121 4.760 4.640 -0.002 0.000 0.245 56 D C 0.344 176.472 176.300 -0.288 0.000 1.224 56 D CA -0.061 53.842 54.000 -0.161 0.000 0.879 56 D CB -0.174 40.580 40.800 -0.076 0.000 1.057 56 D HN 0.230 nan 8.370 nan 0.000 0.491 57 L N 3.266 124.310 121.223 -0.299 0.000 2.857 57 L HA 0.286 4.625 4.340 -0.002 0.000 0.249 57 L C 0.948 177.790 176.870 -0.048 0.000 1.172 57 L CA -0.428 54.107 54.840 -0.507 0.000 0.980 57 L CB 0.077 41.902 42.059 -0.390 0.000 1.299 57 L HN 0.112 nan 8.230 nan 0.000 0.535 58 R N 1.432 121.964 120.500 0.054 0.000 2.585 58 R HA 0.034 4.373 4.340 -0.002 0.000 0.275 58 R C 0.293 176.716 176.300 0.205 0.000 1.018 58 R CA 0.119 56.281 56.100 0.105 0.000 1.072 58 R CB 0.054 30.390 30.300 0.060 0.000 0.953 58 R HN 0.103 nan 8.270 nan 0.000 0.419 59 K N 0.388 120.862 120.400 0.123 0.000 3.230 59 K HA -0.215 4.104 4.320 -0.002 0.000 0.285 59 K C -0.956 175.650 176.600 0.009 0.000 1.196 59 K CA 0.842 57.163 56.287 0.055 0.000 0.838 59 K CB -1.486 31.018 32.500 0.008 0.000 1.262 59 K HN 0.617 nan 8.250 nan 0.000 0.492 60 H N 1.220 120.276 119.070 -0.024 0.000 2.459 60 H HA 0.266 4.821 4.556 -0.001 0.000 0.332 60 H C 0.341 175.656 175.328 -0.021 0.000 1.094 60 H CA -0.941 55.090 56.048 -0.028 0.000 1.224 60 H CB 0.831 30.568 29.762 -0.041 0.000 1.449 60 H HN 0.203 nan 8.280 nan 0.000 0.484 61 N N 2.546 121.273 118.700 0.046 0.000 2.976 61 N HA 0.093 4.832 4.740 -0.002 0.000 0.255 61 N C -1.233 174.293 175.510 0.027 0.000 1.312 61 N CA -0.782 52.286 53.050 0.030 0.000 0.897 61 N CB 0.160 38.649 38.487 0.003 0.000 1.184 61 N HN 0.690 nan 8.380 nan 0.000 0.497 62 N N -1.169 117.558 118.700 0.045 0.000 2.329 62 N HA 0.313 5.052 4.740 -0.002 0.000 0.282 62 N C 0.341 175.865 175.510 0.023 0.000 1.198 62 N CA -0.768 52.301 53.050 0.031 0.000 0.790 62 N CB 0.913 39.424 38.487 0.040 0.000 1.579 62 N HN 0.018 nan 8.380 nan 0.000 0.475 63 C N -0.166 119.144 119.300 0.017 0.000 2.413 63 C HA -0.108 4.350 4.460 -0.002 0.000 0.276 63 C C 2.560 177.556 174.990 0.010 0.000 1.248 63 C CA 0.622 59.650 59.018 0.018 0.000 1.742 63 C CB -1.050 26.705 27.740 0.025 0.000 2.017 63 C HN 0.807 nan 8.230 nan 0.000 0.481 64 M N 1.906 121.502 119.600 -0.008 0.000 2.067 64 M HA -0.118 4.361 4.480 -0.002 0.000 0.260 64 M C 2.441 178.710 176.300 -0.051 0.000 1.069 64 M CA 2.533 57.805 55.300 -0.047 0.000 1.117 64 M CB -1.170 31.380 32.600 -0.083 0.000 1.334 64 M HN 0.334 nan 8.290 nan 0.000 0.407 65 A N 0.538 123.330 122.820 -0.046 0.000 1.948 65 A HA -0.216 4.103 4.320 -0.002 0.000 0.220 65 A C 1.879 179.455 177.584 -0.014 0.000 1.177 65 A CA 2.081 54.084 52.037 -0.058 0.000 0.636 65 A CB -0.867 18.126 19.000 -0.010 0.000 0.815 65 A HN 0.758 nan 8.150 nan 0.000 0.449 66 E N -1.206 118.999 120.200 0.008 0.000 2.208 66 E HA -0.122 4.227 4.350 -0.002 0.000 0.193 66 E C 1.764 178.380 176.600 0.027 0.000 0.988 66 E CA 1.161 57.574 56.400 0.021 0.000 0.828 66 E CB -0.228 29.487 29.700 0.024 0.000 0.763 66 E HN 0.699 nan 8.360 nan 0.000 0.478 67 C N 0.494 119.807 119.300 0.022 0.000 2.735 67 C HA 0.198 4.657 4.460 -0.002 0.000 0.271 67 C C 0.967 175.983 174.990 0.043 0.000 1.281 67 C CA -0.819 58.219 59.018 0.034 0.000 1.719 67 C CB -0.573 27.187 27.740 0.035 0.000 2.024 67 C HN 0.255 nan 8.230 nan 0.000 0.566 68 L N 3.039 124.282 121.223 0.032 0.000 2.410 68 L HA 0.342 4.681 4.340 -0.002 0.000 0.273 68 L C 0.588 177.558 176.870 0.167 0.000 1.152 68 L CA 1.175 56.058 54.840 0.071 0.000 0.855 68 L CB 0.450 42.498 42.059 -0.019 0.000 1.129 68 L HN 0.387 nan 8.230 nan 0.000 0.463 69 T N 1.842 116.516 114.554 0.201 0.000 2.924 69 T HA 0.549 4.898 4.350 -0.002 0.000 0.291 69 T C -2.056 172.786 174.700 0.237 0.000 1.045 69 T CA -1.857 60.349 62.100 0.176 0.000 1.015 69 T CB 1.616 70.533 68.868 0.083 0.000 1.103 69 T HN 0.360 nan 8.240 nan 0.000 0.496 70 P HA -0.138 nan 4.420 nan 0.000 0.216 70 P C 1.639 178.989 177.300 0.083 0.000 1.154 70 P CA 1.909 64.923 63.100 -0.143 0.000 0.865 70 P CB -0.229 31.290 31.700 -0.302 0.000 0.789 71 A N -1.146 121.709 122.820 0.058 0.000 1.898 71 A HA -0.162 4.157 4.320 -0.002 0.000 0.216 71 A C 2.216 179.857 177.584 0.095 0.000 1.181 71 A CA 1.393 53.468 52.037 0.063 0.000 0.620 71 A CB -1.490 17.533 19.000 0.039 0.000 0.819 71 A HN 0.120 nan 8.150 nan 0.000 0.442 72 I N -2.318 118.327 120.570 0.125 0.000 2.202 72 I HA -0.219 3.949 4.170 -0.002 0.000 0.242 72 I C 2.453 178.652 176.117 0.138 0.000 1.091 72 I CA 1.528 62.899 61.300 0.119 0.000 1.368 72 I CB -0.427 37.642 38.000 0.116 0.000 1.058 72 I HN 0.483 nan 8.210 nan 0.000 0.410 73 Y N 1.795 122.169 120.300 0.124 0.000 2.097 73 Y HA -0.323 4.227 4.550 0.001 0.000 0.282 73 Y C 2.597 178.556 175.900 0.099 0.000 1.152 73 Y CA 1.634 59.807 58.100 0.122 0.000 1.136 73 Y CB -0.471 38.156 38.460 0.280 0.000 0.975 73 Y HN 0.128 nan 8.280 nan 0.000 0.498 74 A N 0.073 122.999 122.820 0.176 0.000 1.908 74 A HA -0.280 4.039 4.320 -0.002 0.000 0.218 74 A C 2.294 179.877 177.584 -0.003 0.000 1.181 74 A CA 2.160 54.245 52.037 0.080 0.000 0.627 74 A CB -0.808 18.251 19.000 0.097 0.000 0.818 74 A HN 0.528 nan 8.150 nan 0.000 0.445 75 K N -0.726 119.682 120.400 0.014 0.000 2.148 75 K HA 0.042 4.361 4.320 -0.002 0.000 0.204 75 K C 1.504 178.103 176.600 -0.002 0.000 1.050 75 K CA 1.164 57.458 56.287 0.011 0.000 0.942 75 K CB -0.149 32.370 32.500 0.031 0.000 0.724 75 K HN 0.515 nan 8.250 nan 0.000 0.446 76 L N -0.356 120.849 121.223 -0.030 0.000 2.556 76 L HA 0.121 4.460 4.340 -0.002 0.000 0.226 76 L C 2.304 179.141 176.870 -0.054 0.000 1.089 76 L CA -0.181 54.679 54.840 0.033 0.000 0.864 76 L CB -0.186 41.950 42.059 0.128 0.000 1.067 76 L HN 0.085 nan 8.230 nan 0.000 0.477 77 R N 1.436 121.752 120.500 -0.307 0.000 2.133 77 R HA -0.192 4.147 4.340 -0.002 0.000 0.247 77 R C 1.205 177.421 176.300 -0.139 0.000 1.151 77 R CA 1.600 57.446 56.100 -0.423 0.000 0.971 77 R CB -0.132 29.872 30.300 -0.494 0.000 0.866 77 R HN 0.436 nan 8.270 nan 0.000 0.447 78 N N 0.195 118.864 118.700 -0.052 0.000 2.325 78 N HA -0.012 4.727 4.740 -0.002 0.000 0.182 78 N C -0.262 175.272 175.510 0.040 0.000 1.088 78 N CA 0.235 53.285 53.050 0.001 0.000 0.879 78 N CB 0.327 38.815 38.487 0.002 0.000 0.983 78 N HN -0.015 nan 8.380 nan 0.000 0.471 79 K N 1.536 121.983 120.400 0.079 0.000 2.298 79 K HA 0.228 4.547 4.320 -0.002 0.000 0.280 79 K C 0.339 177.039 176.600 0.167 0.000 1.032 79 K CA -0.254 56.073 56.287 0.067 0.000 0.958 79 K CB 1.375 33.865 32.500 -0.017 0.000 0.978 79 K HN -0.098 nan 8.250 nan 0.000 0.472 80 V N -1.656 118.306 119.914 0.079 0.000 3.001 80 V HA 0.608 4.727 4.120 -0.002 0.000 0.314 80 V C 0.306 176.426 176.094 0.043 0.000 1.099 80 V CA -1.034 61.356 62.300 0.150 0.000 0.989 80 V CB 1.568 33.461 31.823 0.116 0.000 1.040 80 V HN 0.852 nan 8.190 nan 0.000 0.434 81 T N -0.728 113.901 114.554 0.126 0.000 2.816 81 T HA 0.484 4.833 4.350 -0.002 0.000 0.282 81 T C -1.689 173.058 174.700 0.078 0.000 0.993 81 T CA -1.309 60.834 62.100 0.073 0.000 0.994 81 T CB 0.920 69.891 68.868 0.171 0.000 1.025 81 T HN 0.582 nan 8.240 nan 0.000 0.529 82 P HA -0.069 nan 4.420 nan 0.000 0.217 82 P C 1.135 178.480 177.300 0.075 0.000 1.148 82 P CA 0.934 64.066 63.100 0.054 0.000 0.828 82 P CB -0.012 31.714 31.700 0.044 0.000 0.783 83 N N -1.632 117.128 118.700 0.099 0.000 2.383 83 N HA 0.054 4.793 4.740 -0.002 0.000 0.192 83 N C 1.148 176.743 175.510 0.142 0.000 1.141 83 N CA 1.087 54.204 53.050 0.112 0.000 0.851 83 N CB 0.055 38.609 38.487 0.112 0.000 0.976 83 N HN 0.138 nan 8.380 nan 0.000 0.465 84 G N 0.543 109.434 108.800 0.152 0.000 2.141 84 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.242 84 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.242 84 G C -0.200 174.825 174.900 0.208 0.000 0.982 84 G CA -0.260 44.931 45.100 0.151 0.000 0.662 84 G HN 0.409 nan 8.290 nan 0.000 0.527 85 Y N 2.654 123.034 120.300 0.135 0.000 2.425 85 Y HA 0.486 5.034 4.550 -0.004 0.000 0.331 85 Y C 1.240 177.293 175.900 0.256 0.000 1.157 85 Y CA 0.617 58.815 58.100 0.164 0.000 1.372 85 Y CB 0.857 39.426 38.460 0.181 0.000 1.253 85 Y HN 0.420 nan 8.280 nan 0.000 0.536 86 T N 2.811 117.162 114.554 -0.338 0.000 2.949 86 T HA 0.264 4.612 4.350 -0.002 0.000 0.287 86 T C 0.647 174.918 174.700 -0.714 0.000 1.034 86 T CA -0.867 61.084 62.100 -0.248 0.000 1.018 86 T CB 1.381 70.122 68.868 -0.212 0.000 1.135 86 T HN 0.643 nan 8.240 nan 0.000 0.532 87 L N 0.691 121.448 121.223 -0.775 0.000 2.046 87 L HA 0.052 4.391 4.340 -0.002 0.000 0.208 87 L C 1.910 178.452 176.870 -0.546 0.000 1.077 87 L CA 2.019 56.276 54.840 -0.972 0.000 0.747 87 L CB -1.061 40.612 42.059 -0.643 0.000 0.896 87 L HN 0.743 nan 8.230 nan 0.000 0.432 88 D N -0.606 119.585 120.400 -0.348 0.000 2.123 88 D HA -0.226 4.413 4.640 -0.002 0.000 0.196 88 D C 2.222 178.367 176.300 -0.259 0.000 0.992 88 D CA 1.473 55.349 54.000 -0.208 0.000 0.833 88 D CB -0.125 40.606 40.800 -0.115 0.000 0.954 88 D HN 0.524 nan 8.370 nan 0.000 0.455 89 Q N -0.385 119.180 119.800 -0.393 0.000 2.124 89 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 89 Q C 2.479 178.320 176.000 -0.265 0.000 0.977 89 Q CA 1.071 56.631 55.803 -0.405 0.000 0.850 89 Q CB -0.192 28.059 28.738 -0.812 0.000 0.901 89 Q HN 0.318 nan 8.270 nan 0.000 0.429 90 C N 0.748 119.829 119.300 -0.365 0.000 2.413 90 C HA -0.158 4.301 4.460 -0.002 0.000 0.277 90 C C 2.493 177.405 174.990 -0.130 0.000 1.228 90 C CA 1.071 60.023 59.018 -0.110 0.000 1.731 90 C CB -0.968 26.560 27.740 -0.353 0.000 2.042 90 C HN 0.649 nan 8.230 nan 0.000 0.468 91 I N -0.596 119.846 120.570 -0.213 0.000 3.793 91 I HA 0.065 4.234 4.170 -0.002 0.000 0.315 91 I C 2.179 178.227 176.117 -0.115 0.000 1.275 91 I CA 0.665 61.863 61.300 -0.169 0.000 1.214 91 I CB -0.631 37.250 38.000 -0.200 0.000 1.018 91 I HN 0.181 nan 8.210 nan 0.000 0.439 92 Q N 1.751 121.494 119.800 -0.095 0.000 2.077 92 Q HA -0.233 4.106 4.340 -0.002 0.000 0.206 92 Q C 2.314 178.294 176.000 -0.033 0.000 0.989 92 Q CA 3.010 58.772 55.803 -0.068 0.000 0.853 92 Q CB -0.740 27.969 28.738 -0.050 0.000 0.907 92 Q HN 0.542 nan 8.270 nan 0.000 0.418 93 T N -1.407 113.141 114.554 -0.009 0.000 2.788 93 T HA -0.101 4.248 4.350 -0.002 0.000 0.268 93 T C 1.530 176.239 174.700 0.015 0.000 1.044 93 T CA 1.521 63.627 62.100 0.010 0.000 1.139 93 T CB -0.627 68.257 68.868 0.027 0.000 0.867 93 T HN 0.548 nan 8.240 nan 0.000 0.454 94 G N 0.201 109.002 108.800 0.000 0.000 2.403 94 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.216 94 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.216 94 G C 1.672 176.606 174.900 0.056 0.000 1.154 94 G CA 0.900 46.012 45.100 0.020 0.000 0.784 94 G HN 0.493 nan 8.290 nan 0.000 0.538 95 V N 1.349 121.242 119.914 -0.035 0.000 2.358 95 V HA -0.110 4.009 4.120 -0.002 0.000 0.246 95 V C 2.429 178.591 176.094 0.114 0.000 1.047 95 V CA 2.070 64.323 62.300 -0.078 0.000 1.035 95 V CB -0.322 31.410 31.823 -0.151 0.000 0.658 95 V HN 0.234 nan 8.190 nan 0.000 0.452 96 D N -0.070 120.366 120.400 0.060 0.000 2.224 96 D HA -0.023 4.616 4.640 -0.002 0.000 0.205 96 D C 0.648 176.975 176.300 0.045 0.000 0.965 96 D CA 0.783 54.814 54.000 0.052 0.000 0.852 96 D CB -0.133 40.674 40.800 0.012 0.000 0.947 96 D HN 0.407 nan 8.370 nan 0.000 0.494 97 N N 1.562 120.290 118.700 0.047 0.000 2.626 97 N HA 0.249 4.988 4.740 -0.002 0.000 0.249 97 N C -2.559 172.920 175.510 -0.052 0.000 1.021 97 N CA -1.101 51.940 53.050 -0.016 0.000 0.886 97 N CB 2.023 40.507 38.487 -0.005 0.000 1.149 97 N HN -0.059 nan 8.380 nan 0.000 0.517 106 V N 0.908 120.837 119.914 0.024 0.000 2.407 106 V HA 0.329 4.447 4.120 -0.002 0.000 0.245 106 V C 2.587 178.701 176.094 0.033 0.000 1.041 106 V CA 1.851 64.173 62.300 0.038 0.000 1.040 106 V CB -1.321 30.547 31.823 0.075 0.000 0.671 106 V HN 1.964 nan 8.190 nan 0.000 0.455 107 G N 0.688 109.508 108.800 0.032 0.000 2.162 107 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.260 107 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.260 107 G C 0.106 175.002 174.900 -0.006 0.000 0.976 107 G CA 0.700 45.810 45.100 0.016 0.000 0.655 107 G HN 0.728 nan 8.290 nan 0.000 0.533 108 M N -1.679 117.935 119.600 0.024 0.000 2.578 108 M HA 0.796 5.274 4.480 -0.002 0.000 0.276 108 M C -0.549 175.838 176.300 0.144 0.000 1.245 108 M CA -0.965 54.343 55.300 0.013 0.000 0.871 108 M CB 2.545 35.054 32.600 -0.153 0.000 1.722 108 M HN 0.899 nan 8.290 nan 0.000 0.473 109 V N -1.065 118.958 119.914 0.183 0.000 3.078 109 V HA 1.041 5.160 4.120 -0.002 0.000 0.311 109 V C -0.632 175.657 176.094 0.325 0.000 1.138 109 V CA -0.548 61.896 62.300 0.240 0.000 1.007 109 V CB 1.427 33.341 31.823 0.151 0.000 1.045 109 V HN 1.228 nan 8.190 nan 0.000 0.432 110 A N 1.303 124.182 122.820 0.098 0.000 2.301 110 A HA 0.772 5.090 4.320 -0.002 0.000 0.312 110 A C 1.058 178.488 177.584 -0.257 0.000 1.182 110 A CA 0.059 52.006 52.037 -0.151 0.000 0.826 110 A CB 1.108 19.665 19.000 -0.738 0.000 1.134 110 A HN 1.800 nan 8.150 nan 0.000 0.501 111 G N 0.908 109.322 108.800 -0.642 0.000 2.662 111 G HA2 0.360 4.319 3.960 -0.002 0.000 0.212 111 G HA3 0.360 4.319 3.960 -0.002 0.000 0.212 111 G C -0.007 174.582 174.900 -0.518 0.000 1.141 111 G CA 0.919 45.298 45.100 -1.202 0.000 0.797 111 G HN 0.868 nan 8.290 nan 0.000 0.531 112 D N -2.786 117.446 120.400 -0.279 0.000 2.665 112 D HA 0.160 4.798 4.640 -0.002 0.000 0.287 112 D C 0.615 176.905 176.300 -0.017 0.000 1.266 112 D CA -0.740 53.207 54.000 -0.088 0.000 0.830 112 D CB 0.665 41.455 40.800 -0.018 0.000 1.356 112 D HN -0.086 nan 8.370 nan 0.000 0.437 113 E N -0.636 119.597 120.200 0.055 0.000 2.118 113 E HA -0.231 4.118 4.350 -0.002 0.000 0.195 113 E C 0.837 177.496 176.600 0.099 0.000 0.992 113 E CA 1.395 57.859 56.400 0.107 0.000 0.804 113 E CB 0.128 29.891 29.700 0.104 0.000 0.741 113 E HN 0.461 nan 8.360 nan 0.000 0.458 114 E N -0.095 120.142 120.200 0.061 0.000 2.274 114 E HA -0.068 4.281 4.350 -0.002 0.000 0.194 114 E C 1.977 178.593 176.600 0.027 0.000 0.996 114 E CA 0.729 57.153 56.400 0.040 0.000 0.840 114 E CB 0.032 29.749 29.700 0.028 0.000 0.772 114 E HN 0.071 nan 8.360 nan 0.000 0.491 115 S N 0.146 115.880 115.700 0.056 0.000 2.374 115 S HA -0.202 4.267 4.470 -0.002 0.000 0.227 115 S C 1.429 176.088 174.600 0.099 0.000 1.037 115 S CA 1.155 59.481 58.200 0.210 0.000 1.024 115 S CB -0.388 62.928 63.200 0.193 0.000 0.861 115 S HN 0.351 nan 8.310 nan 0.000 0.456 116 Y N 1.444 121.653 120.300 -0.153 0.000 2.274 116 Y HA -0.090 4.458 4.550 -0.004 0.000 0.290 116 Y C 2.499 178.401 175.900 0.004 0.000 1.145 116 Y CA 1.114 59.043 58.100 -0.284 0.000 1.203 116 Y CB -0.253 37.996 38.460 -0.352 0.000 0.984 116 Y HN 0.341 nan 8.280 nan 0.000 0.533 117 E N -0.503 119.769 120.200 0.120 0.000 2.030 117 E HA -0.107 4.242 4.350 -0.002 0.000 0.189 117 E C 2.227 178.819 176.600 -0.013 0.000 0.974 117 E CA 1.001 57.433 56.400 0.054 0.000 0.807 117 E CB -0.068 29.639 29.700 0.013 0.000 0.771 117 E HN 0.142 nan 8.360 nan 0.000 0.451 118 V N 0.593 120.414 119.914 -0.154 0.000 2.343 118 V HA -0.216 3.903 4.120 -0.002 0.000 0.247 118 V C 1.212 177.028 176.094 -0.464 0.000 1.051 118 V CA 1.519 63.563 62.300 -0.427 0.000 1.036 118 V CB -0.373 30.983 31.823 -0.778 0.000 0.654 118 V HN 0.249 nan 8.190 nan 0.000 0.451 119 F N -0.117 119.954 119.950 0.201 0.000 2.837 119 F HA 0.577 5.107 4.527 0.004 0.000 0.298 119 F C 1.685 177.656 175.800 0.284 0.000 1.161 119 F CA -0.094 58.022 58.000 0.194 0.000 1.353 119 F CB -0.913 38.180 39.000 0.154 0.000 0.951 119 F HN -0.008 nan 8.300 nan 0.000 0.508 120 A N -0.118 122.904 122.820 0.337 0.000 1.986 120 A HA -0.216 4.103 4.320 -0.002 0.000 0.220 120 A C 1.952 179.676 177.584 0.233 0.000 1.171 120 A CA 2.058 54.277 52.037 0.303 0.000 0.640 120 A CB -0.452 18.650 19.000 0.171 0.000 0.811 120 A HN 0.260 nan 8.150 nan 0.000 0.451 121 D N -1.219 119.284 120.400 0.172 0.000 2.310 121 D HA -0.037 4.602 4.640 -0.002 0.000 0.212 121 D C 1.569 177.936 176.300 0.112 0.000 0.965 121 D CA 0.767 54.840 54.000 0.122 0.000 0.879 121 D CB 0.045 40.901 40.800 0.094 0.000 0.921 121 D HN 0.412 nan 8.370 nan 0.000 0.510 122 L N -1.377 119.912 121.223 0.110 0.000 2.362 122 L HA 0.185 4.523 4.340 -0.002 0.000 0.204 122 L C 1.596 178.485 176.870 0.032 0.000 1.060 122 L CA 0.763 55.612 54.840 0.015 0.000 0.827 122 L CB -0.385 41.607 42.059 -0.112 0.000 1.027 122 L HN -0.185 nan 8.230 nan 0.000 0.474 123 F N 0.821 120.866 119.950 0.158 0.000 2.126 123 F HA -0.208 4.317 4.527 -0.004 0.000 0.299 123 F C 2.220 178.137 175.800 0.195 0.000 1.096 123 F CA 1.661 59.779 58.000 0.198 0.000 1.255 123 F CB -0.688 38.482 39.000 0.283 0.000 0.997 123 F HN 0.175 nan 8.300 nan 0.000 0.479 124 D N 0.372 120.982 120.400 0.350 0.000 2.087 124 D HA -0.150 4.489 4.640 -0.002 0.000 0.192 124 D C -0.339 176.072 176.300 0.184 0.000 0.993 124 D CA 1.798 55.938 54.000 0.233 0.000 0.828 124 D CB -2.033 38.864 40.800 0.161 0.000 0.968 124 D HN 0.182 nan 8.370 nan 0.000 0.448 125 P HA -0.062 nan 4.420 nan 0.000 0.218 125 P C 1.799 179.175 177.300 0.127 0.000 1.149 125 P CA 0.708 63.877 63.100 0.114 0.000 0.817 125 P CB 0.126 31.876 31.700 0.085 0.000 0.785 126 V N 0.165 120.165 119.914 0.143 0.000 2.358 126 V HA -0.203 3.916 4.120 -0.002 0.000 0.246 126 V C 2.655 178.868 176.094 0.199 0.000 1.047 126 V CA 1.491 63.876 62.300 0.142 0.000 1.035 126 V CB -0.945 30.955 31.823 0.128 0.000 0.658 126 V HN 0.001 nan 8.190 nan 0.000 0.452 127 I N -0.069 120.673 120.570 0.286 0.000 2.252 127 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 127 I C 2.549 178.886 176.117 0.367 0.000 1.102 127 I CA 1.771 63.301 61.300 0.383 0.000 1.385 127 I CB -0.343 37.888 38.000 0.385 0.000 1.064 127 I HN 0.272 nan 8.210 nan 0.000 0.414 128 K N 1.014 121.572 120.400 0.263 0.000 2.097 128 K HA -0.224 4.095 4.320 -0.002 0.000 0.206 128 K C 2.207 178.917 176.600 0.183 0.000 1.049 128 K CA 1.366 57.790 56.287 0.228 0.000 0.933 128 K CB -0.079 32.507 32.500 0.142 0.000 0.717 128 K HN 0.113 nan 8.250 nan 0.000 0.442 129 L N 1.569 122.870 121.223 0.131 0.000 2.005 129 L HA -0.096 4.242 4.340 -0.002 0.000 0.207 129 L C 2.474 179.369 176.870 0.041 0.000 1.072 129 L CA 1.729 56.616 54.840 0.079 0.000 0.744 129 L CB -0.665 41.430 42.059 0.059 0.000 0.895 129 L HN 0.139 nan 8.230 nan 0.000 0.433 130 R N -0.772 119.730 120.500 0.003 0.000 2.096 130 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 130 R C 1.134 177.265 176.300 -0.281 0.000 1.127 130 R CA 1.653 57.650 56.100 -0.172 0.000 0.968 130 R CB -0.549 29.584 30.300 -0.278 0.000 0.861 130 R HN 0.552 nan 8.270 nan 0.000 0.440 131 H N 0.728 119.875 119.070 0.128 0.000 2.539 131 H HA 0.231 4.786 4.556 -0.002 0.000 0.293 131 H C -0.314 175.116 175.328 0.170 0.000 1.156 131 H CA -0.343 55.794 56.048 0.148 0.000 1.012 131 H CB -0.322 29.562 29.762 0.202 0.000 1.600 131 H HN 0.163 nan 8.280 nan 0.000 0.538 132 N N 1.199 119.988 118.700 0.148 0.000 2.702 132 N HA -0.225 4.514 4.740 -0.002 0.000 0.261 132 N C 1.390 177.005 175.510 0.175 0.000 0.965 132 N CA 1.356 54.461 53.050 0.092 0.000 0.795 132 N CB -1.133 37.346 38.487 -0.013 0.000 0.909 132 N HN 0.864 nan 8.380 nan 0.000 0.546 133 G N -1.763 107.201 108.800 0.273 0.000 2.253 133 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.209 133 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.209 133 G C -0.093 175.052 174.900 0.408 0.000 0.997 133 G CA -0.046 45.257 45.100 0.337 0.000 0.640 133 G HN 0.528 nan 8.290 nan 0.000 0.496 134 Y N 2.754 123.334 120.300 0.466 0.000 2.569 134 Y HA 0.482 5.030 4.550 -0.002 0.000 0.332 134 Y C -0.280 175.685 175.900 0.108 0.000 1.120 134 Y CA 0.206 58.447 58.100 0.235 0.000 1.416 134 Y CB 0.795 39.405 38.460 0.250 0.000 1.210 134 Y HN 0.092 nan 8.280 nan 0.000 0.528 135 D N 9.249 129.289 120.400 -0.600 0.000 2.462 135 D HA 0.257 4.896 4.640 -0.002 0.000 0.245 135 D C -2.167 173.852 176.300 -0.468 0.000 1.122 135 D CA -2.466 51.339 54.000 -0.324 0.000 0.864 135 D CB 1.896 42.579 40.800 -0.194 0.000 1.098 135 D HN 0.312 nan 8.370 nan 0.000 0.541 136 P HA 0.006 nan 4.420 nan 0.000 0.233 136 P C 1.027 178.271 177.300 -0.093 0.000 1.167 136 P CA 0.379 63.419 63.100 -0.101 0.000 0.770 136 P CB 0.488 32.231 31.700 0.072 0.000 0.837 137 R N -0.655 119.796 120.500 -0.082 0.000 2.148 137 R HA 0.043 4.382 4.340 -0.002 0.000 0.223 137 R C 1.699 177.946 176.300 -0.088 0.000 1.088 137 R CA 0.893 56.958 56.100 -0.057 0.000 0.985 137 R CB -0.210 30.073 30.300 -0.029 0.000 0.880 137 R HN 0.122 nan 8.270 nan 0.000 0.451 138 V N -0.419 119.408 119.914 -0.145 0.000 3.484 138 V HA 0.183 4.302 4.120 -0.002 0.000 0.252 138 V C 0.602 176.579 176.094 -0.195 0.000 1.282 138 V CA 0.444 62.656 62.300 -0.147 0.000 1.104 138 V CB 0.390 32.130 31.823 -0.139 0.000 0.868 138 V HN 0.108 nan 8.190 nan 0.000 0.457 139 M N -0.060 119.348 119.600 -0.320 0.000 2.654 139 M HA 0.489 4.968 4.480 -0.002 0.000 0.310 139 M C -0.612 175.580 176.300 -0.181 0.000 1.211 139 M CA -0.242 54.845 55.300 -0.354 0.000 0.947 139 M CB 1.993 34.158 32.600 -0.725 0.000 1.647 139 M HN -0.094 nan 8.290 nan 0.000 0.481 140 K N -0.108 120.272 120.400 -0.032 0.000 2.318 140 K HA 0.437 4.756 4.320 -0.002 0.000 0.249 140 K C -1.392 175.329 176.600 0.203 0.000 0.942 140 K CA -0.769 55.561 56.287 0.073 0.000 0.808 140 K CB 1.939 34.447 32.500 0.014 0.000 1.189 140 K HN 0.566 nan 8.250 nan 0.000 0.428 141 H N -0.060 119.055 119.070 0.075 0.000 2.457 141 H HA 0.334 4.889 4.556 -0.003 0.000 0.335 141 H C -1.110 174.255 175.328 0.061 0.000 1.115 141 H CA -0.283 55.773 56.048 0.013 0.000 1.219 141 H CB 1.350 31.009 29.762 -0.172 0.000 1.471 141 H HN 0.353 nan 8.280 nan 0.000 0.491 142 T N 4.981 119.156 114.554 -0.632 0.000 2.749 142 T HA 0.206 4.555 4.350 -0.002 0.000 0.287 142 T C -0.322 174.143 174.700 -0.392 0.000 0.970 142 T CA -0.622 61.285 62.100 -0.322 0.000 0.980 142 T CB 0.736 69.511 68.868 -0.156 0.000 0.924 142 T HN 0.657 nan 8.240 nan 0.000 0.456 143 T N 3.589 118.149 114.554 0.010 0.000 2.817 143 T HA 0.361 4.710 4.350 -0.002 0.000 0.293 143 T C -0.325 174.445 174.700 0.117 0.000 0.964 143 T CA -0.383 61.824 62.100 0.178 0.000 1.085 143 T CB 0.538 69.556 68.868 0.249 0.000 0.921 143 T HN 0.510 nan 8.240 nan 0.000 0.502 144 D N 3.182 123.684 120.400 0.170 0.000 2.323 144 D HA 0.206 4.845 4.640 -0.002 0.000 0.242 144 D C -0.263 176.176 176.300 0.232 0.000 1.347 144 D CA -0.428 53.663 54.000 0.152 0.000 0.988 144 D CB 0.584 41.457 40.800 0.121 0.000 1.314 144 D HN 0.363 nan 8.370 nan 0.000 0.564 145 L N 2.232 123.562 121.223 0.178 0.000 2.912 145 L HA 0.254 4.593 4.340 -0.002 0.000 0.240 145 L C 0.388 177.275 176.870 0.029 0.000 1.262 145 L CA -0.210 54.716 54.840 0.144 0.000 1.058 145 L CB 0.272 42.379 42.059 0.080 0.000 1.383 145 L HN 0.204 nan 8.230 nan 0.000 0.512 146 D N 0.803 121.256 120.400 0.088 0.000 2.411 146 D HA 0.215 4.853 4.640 -0.002 0.000 0.225 146 D C 0.997 177.348 176.300 0.085 0.000 1.156 146 D CA -0.022 54.006 54.000 0.047 0.000 0.874 146 D CB 1.780 42.616 40.800 0.059 0.000 1.034 146 D HN 0.227 nan 8.370 nan 0.000 0.502 147 A N 2.846 125.639 122.820 -0.045 0.000 2.066 147 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 147 A C 2.237 179.882 177.584 0.101 0.000 1.157 147 A CA 0.771 52.796 52.037 -0.020 0.000 0.670 147 A CB -0.091 18.762 19.000 -0.246 0.000 0.804 147 A HN 0.531 nan 8.150 nan 0.000 0.453 148 S N 0.168 115.899 115.700 0.051 0.000 2.387 148 S HA -0.197 4.272 4.470 -0.002 0.000 0.230 148 S C 1.784 176.429 174.600 0.075 0.000 1.035 148 S CA 1.720 59.951 58.200 0.051 0.000 1.014 148 S CB -0.246 62.971 63.200 0.030 0.000 0.836 148 S HN 0.676 nan 8.310 nan 0.000 0.466 149 K N 0.376 120.838 120.400 0.103 0.000 2.442 149 K HA 0.006 4.325 4.320 -0.002 0.000 0.198 149 K C -0.051 176.611 176.600 0.104 0.000 1.044 149 K CA 0.542 56.889 56.287 0.100 0.000 0.948 149 K CB -0.053 32.513 32.500 0.110 0.000 0.762 149 K HN 0.302 nan 8.250 nan 0.000 0.472 150 I N 2.567 123.224 120.570 0.146 0.000 2.287 150 I HA -0.006 4.163 4.170 -0.002 0.000 0.290 150 I C 1.317 177.479 176.117 0.074 0.000 1.069 150 I CA 0.303 61.668 61.300 0.109 0.000 1.237 150 I CB 0.550 38.650 38.000 0.166 0.000 1.418 150 I HN 0.077 nan 8.210 nan 0.000 0.481 151 T N 1.942 116.521 114.554 0.043 0.000 3.081 151 T HA 0.086 4.434 4.350 -0.002 0.000 0.255 151 T C 0.596 175.303 174.700 0.012 0.000 1.113 151 T CA 0.136 62.253 62.100 0.029 0.000 1.082 151 T CB 0.374 69.256 68.868 0.024 0.000 0.939 151 T HN 0.567 nan 8.240 nan 0.000 0.506 152 Q N -0.575 119.224 119.800 -0.001 0.000 2.364 152 Q HA 0.518 4.857 4.340 -0.002 0.000 0.257 152 Q C -1.486 174.471 176.000 -0.071 0.000 0.956 152 Q CA -0.595 55.191 55.803 -0.027 0.000 0.924 152 Q CB 1.540 30.268 28.738 -0.017 0.000 1.413 152 Q HN 0.337 nan 8.270 nan 0.000 0.418 153 G N 2.903 111.625 108.800 -0.130 0.000 4.002 153 G HA2 0.294 4.253 3.960 -0.002 0.000 0.280 153 G HA3 0.294 4.253 3.960 -0.002 0.000 0.280 153 G C -1.843 172.820 174.900 -0.396 0.000 3.418 153 G CA -0.360 44.569 45.100 -0.285 0.000 0.589 153 G HN 0.377 nan 8.290 nan 0.000 0.283 154 Q N 1.225 120.809 119.800 -0.360 0.000 2.303 154 Q HA 0.719 5.058 4.340 -0.002 0.000 0.267 154 Q C -1.110 174.770 176.000 -0.200 0.000 1.011 154 Q CA -0.697 54.947 55.803 -0.265 0.000 0.740 154 Q CB 0.876 29.560 28.738 -0.090 0.000 1.250 154 Q HN 0.189 nan 8.270 nan 0.000 0.458 155 F N 1.101 121.084 119.950 0.055 0.000 2.380 155 F HA 0.260 4.786 4.527 -0.002 0.000 0.325 155 F C 0.870 176.719 175.800 0.081 0.000 1.136 155 F CA -0.717 57.323 58.000 0.067 0.000 1.171 155 F CB 0.509 39.553 39.000 0.073 0.000 1.230 155 F HN 0.501 nan 8.300 nan 0.000 0.554 156 D N 1.505 122.099 120.400 0.324 0.000 2.382 156 D HA -0.019 4.620 4.640 -0.002 0.000 0.259 156 D C 0.545 176.987 176.300 0.236 0.000 1.224 156 D CA 0.314 54.467 54.000 0.255 0.000 0.894 156 D CB 0.416 41.416 40.800 0.333 0.000 1.127 156 D HN 0.604 nan 8.370 nan 0.000 0.487 157 E N 1.626 121.912 120.200 0.143 0.000 2.502 157 E HA -0.138 4.211 4.350 -0.002 0.000 0.194 157 E C 1.256 177.858 176.600 0.004 0.000 1.062 157 E CA 0.041 56.499 56.400 0.096 0.000 0.867 157 E CB 0.045 29.793 29.700 0.079 0.000 0.888 157 E HN 0.560 nan 8.360 nan 0.000 0.510 158 H N -1.227 117.795 119.070 -0.081 0.000 2.495 158 H HA -0.055 4.500 4.556 -0.002 0.000 0.287 158 H C 0.827 175.835 175.328 -0.532 0.000 1.033 158 H CA 1.283 57.130 56.048 -0.336 0.000 1.307 158 H CB 0.075 29.539 29.762 -0.497 0.000 1.401 158 H HN 0.359 nan 8.280 nan 0.000 0.555 159 Y N -1.178 119.139 120.300 0.029 0.000 2.576 159 Y HA 0.353 4.902 4.550 -0.002 0.000 0.282 159 Y C 1.205 177.113 175.900 0.014 0.000 1.139 159 Y CA 0.142 58.249 58.100 0.012 0.000 1.265 159 Y CB 0.222 38.679 38.460 -0.006 0.000 1.376 159 Y HN 0.062 nan 8.280 nan 0.000 0.511 160 V N 3.521 123.545 119.914 0.184 0.000 2.405 160 V HA 0.010 4.129 4.120 -0.002 0.000 0.264 160 V C 0.864 177.028 176.094 0.117 0.000 1.048 160 V CA 0.242 62.609 62.300 0.112 0.000 0.966 160 V CB 0.575 32.460 31.823 0.103 0.000 1.015 160 V HN 0.368 nan 8.190 nan 0.000 0.477 161 L N 3.729 125.016 121.223 0.106 0.000 2.249 161 L HA 0.166 4.505 4.340 -0.002 0.000 0.207 161 L C 0.887 177.809 176.870 0.086 0.000 1.090 161 L CA 0.628 55.524 54.840 0.095 0.000 0.802 161 L CB 0.062 42.182 42.059 0.102 0.000 0.947 161 L HN 0.811 nan 8.230 nan 0.000 0.453 162 S N -1.920 113.825 115.700 0.075 0.000 2.547 162 S HA 0.589 5.058 4.470 -0.002 0.000 0.270 162 S C -0.748 173.869 174.600 0.029 0.000 1.150 162 S CA -0.742 57.471 58.200 0.022 0.000 0.850 162 S CB 2.350 65.490 63.200 -0.100 0.000 1.118 162 S HN -0.057 nan 8.310 nan 0.000 0.461 163 S N 0.892 116.628 115.700 0.060 0.000 2.521 163 S HA 0.803 5.272 4.470 -0.002 0.000 0.295 163 S C -0.785 173.846 174.600 0.051 0.000 1.098 163 S CA -0.829 57.432 58.200 0.102 0.000 0.999 163 S CB 1.570 64.887 63.200 0.196 0.000 1.034 163 S HN 0.804 nan 8.310 nan 0.000 0.483 164 R N 1.860 122.374 120.500 0.022 0.000 2.584 164 R HA 0.654 4.993 4.340 -0.002 0.000 0.276 164 R C -2.208 174.066 176.300 -0.042 0.000 1.046 164 R CA -0.451 55.645 56.100 -0.006 0.000 0.906 164 R CB 1.298 31.559 30.300 -0.065 0.000 1.215 164 R HN 0.492 nan 8.270 nan 0.000 0.449 165 V N 4.382 124.254 119.914 -0.070 0.000 2.531 165 V HA 0.579 4.697 4.120 -0.002 0.000 0.301 165 V C -0.745 175.238 176.094 -0.185 0.000 1.034 165 V CA -0.880 61.263 62.300 -0.261 0.000 0.865 165 V CB 1.521 32.984 31.823 -0.600 0.000 0.995 165 V HN 0.856 nan 8.190 nan 0.000 0.424 166 R N 2.210 122.630 120.500 -0.133 0.000 2.854 166 R HA 0.936 5.275 4.340 -0.002 0.000 0.271 166 R C -0.513 175.846 176.300 0.099 0.000 0.996 166 R CA -0.399 55.710 56.100 0.015 0.000 0.961 166 R CB 1.943 32.180 30.300 -0.105 0.000 1.182 166 R HN 0.611 nan 8.270 nan 0.000 0.479 167 T N -0.878 113.790 114.554 0.189 0.000 2.654 167 T HA 0.815 5.164 4.350 -0.002 0.000 0.289 167 T C -1.184 173.499 174.700 -0.029 0.000 1.062 167 T CA -0.458 61.710 62.100 0.113 0.000 1.041 167 T CB 1.348 70.356 68.868 0.232 0.000 1.417 167 T HN 0.918 nan 8.240 nan 0.000 0.510 168 G N 0.985 109.734 108.800 -0.086 0.000 2.563 168 G HA2 0.713 4.672 3.960 -0.002 0.000 0.302 168 G HA3 0.713 4.672 3.960 -0.002 0.000 0.302 168 G C -1.673 173.073 174.900 -0.257 0.000 1.301 168 G CA -0.602 44.420 45.100 -0.130 0.000 0.965 168 G HN 0.564 nan 8.290 nan 0.000 0.480 169 R N 0.275 120.600 120.500 -0.292 0.000 2.673 169 R HA 0.641 4.980 4.340 -0.002 0.000 0.281 169 R C -0.990 175.225 176.300 -0.143 0.000 0.991 169 R CA -0.743 55.090 56.100 -0.445 0.000 0.896 169 R CB 2.084 31.771 30.300 -1.023 0.000 1.201 169 R HN 0.489 nan 8.270 nan 0.000 0.457 170 S N 2.575 118.264 115.700 -0.018 0.000 2.472 170 S HA 0.515 4.983 4.470 -0.002 0.000 0.303 170 S C 0.210 175.068 174.600 0.430 0.000 1.099 170 S CA -0.757 57.544 58.200 0.168 0.000 1.077 170 S CB 1.167 64.365 63.200 -0.004 0.000 1.031 170 S HN 0.299 nan 8.310 nan 0.000 0.487 171 I N 2.974 123.920 120.570 0.627 0.000 2.352 171 I HA 0.259 4.428 4.170 -0.002 0.000 0.290 171 I C 0.989 177.337 176.117 0.386 0.000 1.036 171 I CA -0.159 61.360 61.300 0.364 0.000 1.336 171 I CB 0.148 38.136 38.000 -0.021 0.000 1.407 171 I HN 0.552 nan 8.210 nan 0.000 0.497 172 R N 3.753 124.484 120.500 0.386 0.000 2.537 172 R HA 0.292 4.631 4.340 -0.002 0.000 0.280 172 R C 1.039 177.550 176.300 0.353 0.000 1.058 172 R CA 1.109 57.401 56.100 0.320 0.000 1.057 172 R CB 0.458 30.909 30.300 0.252 0.000 0.973 172 R HN 0.977 nan 8.270 nan 0.000 0.438 173 G N 2.852 111.810 108.800 0.263 0.000 2.176 173 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.232 173 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.232 173 G C -0.246 174.800 174.900 0.243 0.000 0.986 173 G CA -0.227 45.016 45.100 0.238 0.000 0.643 173 G HN 0.475 nan 8.290 nan 0.000 0.522 174 L N 1.640 123.010 121.223 0.246 0.000 2.362 174 L HA 0.619 4.958 4.340 -0.002 0.000 0.275 174 L C 0.597 177.617 176.870 0.250 0.000 0.998 174 L CA -0.938 54.008 54.840 0.177 0.000 0.820 174 L CB 2.093 44.146 42.059 -0.010 0.000 1.270 174 L HN 0.085 nan 8.230 nan 0.000 0.415 175 S N 2.474 118.276 115.700 0.170 0.000 2.566 175 S HA 0.313 4.782 4.470 -0.002 0.000 0.280 175 S C 0.173 174.887 174.600 0.190 0.000 1.343 175 S CA -0.460 57.811 58.200 0.118 0.000 1.036 175 S CB 0.414 63.647 63.200 0.055 0.000 0.866 175 S HN 0.298 nan 8.310 nan 0.000 0.526 176 L N 2.983 124.201 121.223 -0.008 0.000 2.466 176 L HA 0.195 4.533 4.340 -0.002 0.000 0.257 176 L C -1.341 175.513 176.870 -0.027 0.000 1.189 176 L CA -1.863 52.899 54.840 -0.129 0.000 0.813 176 L CB -0.113 41.828 42.059 -0.197 0.000 1.118 176 L HN 0.414 nan 8.230 nan 0.000 0.471 177 P HA -0.161 nan 4.420 nan 0.000 0.218 177 P C -1.545 175.785 177.300 0.051 0.000 1.152 177 P CA 1.563 64.698 63.100 0.058 0.000 0.857 177 P CB -0.750 30.987 31.700 0.062 0.000 0.787 178 P HA -0.067 nan 4.420 nan 0.000 0.220 178 P C 0.970 178.320 177.300 0.082 0.000 1.148 178 P CA 1.872 65.003 63.100 0.053 0.000 0.803 178 P CB -0.343 31.378 31.700 0.037 0.000 0.782 179 A N -1.620 121.189 122.820 -0.018 0.000 2.390 179 A HA 0.134 4.453 4.320 -0.002 0.000 0.225 179 A C 0.850 178.475 177.584 0.070 0.000 1.232 179 A CA -0.064 52.002 52.037 0.048 0.000 0.964 179 A CB -0.889 18.028 19.000 -0.138 0.000 1.064 179 A HN 0.334 nan 8.150 nan 0.000 0.525 180 C N 2.333 121.670 119.300 0.062 0.000 2.634 180 C HA 0.508 4.966 4.460 -0.002 0.000 0.418 180 C C 1.222 176.257 174.990 0.076 0.000 1.373 180 C CA -0.151 58.913 59.018 0.078 0.000 1.756 180 C CB -1.243 26.556 27.740 0.098 0.000 2.589 180 C HN 0.630 nan 8.230 nan 0.000 0.602 181 T N 1.421 116.016 114.554 0.068 0.000 2.766 181 T HA 0.247 4.596 4.350 -0.002 0.000 0.295 181 T C 1.159 175.887 174.700 0.047 0.000 1.024 181 T CA -0.272 61.864 62.100 0.061 0.000 1.018 181 T CB 0.463 69.365 68.868 0.056 0.000 1.002 181 T HN 0.799 nan 8.240 nan 0.000 0.532 182 R N 0.404 120.929 120.500 0.042 0.000 2.105 182 R HA -0.073 4.266 4.340 -0.002 0.000 0.239 182 R C 2.767 179.075 176.300 0.014 0.000 1.135 182 R CA 1.372 57.489 56.100 0.028 0.000 0.967 182 R CB -0.895 29.422 30.300 0.028 0.000 0.861 182 R HN 0.823 nan 8.270 nan 0.000 0.442 183 A N 1.153 123.984 122.820 0.019 0.000 1.873 183 A HA -0.187 4.132 4.320 -0.002 0.000 0.215 183 A C 1.898 179.481 177.584 -0.001 0.000 1.186 183 A CA 1.298 53.342 52.037 0.011 0.000 0.616 183 A CB -0.325 18.689 19.000 0.023 0.000 0.823 183 A HN 0.302 nan 8.150 nan 0.000 0.442 184 E N -0.838 119.367 120.200 0.009 0.000 2.058 184 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 184 E C 2.354 178.916 176.600 -0.063 0.000 0.997 184 E CA 1.293 57.688 56.400 -0.008 0.000 0.801 184 E CB -0.169 29.549 29.700 0.030 0.000 0.746 184 E HN 0.565 nan 8.360 nan 0.000 0.450 185 R N 0.864 121.344 120.500 -0.033 0.000 2.075 185 R HA -0.090 4.249 4.340 -0.002 0.000 0.232 185 R C 2.274 178.524 176.300 -0.083 0.000 1.126 185 R CA 1.206 57.277 56.100 -0.049 0.000 0.963 185 R CB 0.038 30.337 30.300 -0.000 0.000 0.858 185 R HN 0.008 nan 8.270 nan 0.000 0.435 186 R N -0.042 120.422 120.500 -0.060 0.000 2.120 186 R HA -0.159 4.180 4.340 -0.002 0.000 0.234 186 R C 2.154 178.387 176.300 -0.111 0.000 1.123 186 R CA 1.609 57.669 56.100 -0.067 0.000 0.975 186 R CB -0.157 30.121 30.300 -0.037 0.000 0.866 186 R HN 0.202 nan 8.270 nan 0.000 0.446 187 E N 0.427 120.551 120.200 -0.126 0.000 2.072 187 E HA -0.109 4.239 4.350 -0.002 0.000 0.191 187 E C 1.803 178.197 176.600 -0.344 0.000 0.985 187 E CA 1.053 57.340 56.400 -0.187 0.000 0.801 187 E CB -0.062 29.560 29.700 -0.129 0.000 0.750 187 E HN 0.025 nan 8.360 nan 0.000 0.452 188 V N 1.243 120.937 119.914 -0.366 0.000 2.282 188 V HA -0.309 3.810 4.120 -0.002 0.000 0.249 188 V C 2.483 178.365 176.094 -0.353 0.000 1.057 188 V CA 2.413 64.434 62.300 -0.465 0.000 1.032 188 V CB -0.662 30.864 31.823 -0.495 0.000 0.645 188 V HN 0.443 nan 8.190 nan 0.000 0.447 189 E N 0.350 120.400 120.200 -0.250 0.000 2.077 189 E HA -0.292 4.057 4.350 -0.002 0.000 0.193 189 E C 2.066 178.483 176.600 -0.304 0.000 0.989 189 E CA 1.760 58.021 56.400 -0.231 0.000 0.800 189 E CB -0.188 29.437 29.700 -0.126 0.000 0.746 189 E HN 0.677 nan 8.360 nan 0.000 0.452 190 N N -0.237 118.308 118.700 -0.259 0.000 2.106 190 N HA -0.148 4.591 4.740 -0.002 0.000 0.188 190 N C 1.804 177.141 175.510 -0.288 0.000 1.029 190 N CA 1.636 54.544 53.050 -0.237 0.000 0.848 190 N CB -0.083 38.305 38.487 -0.164 0.000 1.007 190 N HN 0.028 nan 8.380 nan 0.000 0.423 191 V N 0.857 120.532 119.914 -0.399 0.000 2.287 191 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 191 V C 2.405 178.265 176.094 -0.391 0.000 1.053 191 V CA 1.983 63.971 62.300 -0.519 0.000 1.027 191 V CB -1.278 29.933 31.823 -1.021 0.000 0.646 191 V HN 0.514 nan 8.190 nan 0.000 0.447 192 A N -0.061 122.535 122.820 -0.373 0.000 1.851 192 A HA -0.229 4.090 4.320 -0.002 0.000 0.216 192 A C 2.203 179.573 177.584 -0.356 0.000 1.195 192 A CA 2.273 54.121 52.037 -0.315 0.000 0.622 192 A CB -0.690 18.149 19.000 -0.269 0.000 0.831 192 A HN 0.468 nan 8.150 nan 0.000 0.444 193 I N -0.415 119.907 120.570 -0.413 0.000 2.151 193 I HA -0.293 3.876 4.170 -0.002 0.000 0.243 193 I C 2.652 178.608 176.117 -0.269 0.000 1.080 193 I CA 2.015 63.061 61.300 -0.423 0.000 1.339 193 I CB -0.631 37.089 38.000 -0.467 0.000 1.039 193 I HN 0.323 nan 8.210 nan 0.000 0.409 194 T N 0.580 115.002 114.554 -0.221 0.000 2.746 194 T HA -0.163 4.186 4.350 -0.002 0.000 0.267 194 T C 1.976 176.588 174.700 -0.147 0.000 1.039 194 T CA 1.434 63.447 62.100 -0.145 0.000 1.142 194 T CB -0.311 68.489 68.868 -0.113 0.000 0.866 194 T HN 0.502 nan 8.240 nan 0.000 0.444 195 A N 1.257 123.963 122.820 -0.189 0.000 1.873 195 A HA 0.068 4.387 4.320 -0.002 0.000 0.215 195 A C 2.271 179.715 177.584 -0.233 0.000 1.186 195 A CA 1.092 53.021 52.037 -0.181 0.000 0.616 195 A CB -0.818 18.070 19.000 -0.187 0.000 0.823 195 A HN 0.473 nan 8.150 nan 0.000 0.442 196 L N -0.606 120.396 121.223 -0.369 0.000 2.201 196 L HA -0.169 4.170 4.340 -0.002 0.000 0.212 196 L C 2.329 179.030 176.870 -0.280 0.000 1.105 196 L CA 1.209 55.688 54.840 -0.602 0.000 0.775 196 L CB -0.546 40.761 42.059 -1.254 0.000 0.913 196 L HN 0.464 nan 8.230 nan 0.000 0.440 197 E N 0.104 120.232 120.200 -0.120 0.000 2.265 197 E HA -0.147 4.202 4.350 -0.002 0.000 0.196 197 E C 2.133 178.736 176.600 0.004 0.000 0.996 197 E CA 0.798 57.206 56.400 0.013 0.000 0.832 197 E CB -0.148 29.552 29.700 0.001 0.000 0.756 197 E HN 0.543 nan 8.360 nan 0.000 0.491 198 G N 0.553 109.324 108.800 -0.049 0.000 2.650 198 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.214 198 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.214 198 G C 0.600 175.486 174.900 -0.023 0.000 1.136 198 G CA -0.212 44.867 45.100 -0.036 0.000 0.789 198 G HN 0.054 nan 8.290 nan 0.000 0.536 199 L N 1.447 122.658 121.223 -0.019 0.000 2.455 199 L HA 0.247 4.586 4.340 -0.002 0.000 0.272 199 L C 0.320 177.237 176.870 0.078 0.000 1.174 199 L CA -0.085 54.768 54.840 0.023 0.000 0.869 199 L CB 0.943 43.041 42.059 0.064 0.000 1.130 199 L HN -0.045 nan 8.230 nan 0.000 0.474 200 K N 1.363 121.793 120.400 0.050 0.000 2.395 200 K HA 0.805 5.124 4.320 -0.002 0.000 0.245 200 K C 0.348 176.982 176.600 0.056 0.000 1.017 200 K CA -0.093 56.228 56.287 0.058 0.000 0.852 200 K CB 1.576 34.096 32.500 0.033 0.000 1.311 200 K HN 1.003 nan 8.250 nan 0.000 0.452 201 G N 0.989 109.830 108.800 0.068 0.000 2.556 201 G HA2 -0.408 3.551 3.960 -0.002 0.000 0.283 201 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.283 201 G C 0.829 175.778 174.900 0.082 0.000 1.177 201 G CA 1.180 46.318 45.100 0.063 0.000 0.978 201 G HN 0.822 nan 8.290 nan 0.000 0.554 202 D N 0.307 120.742 120.400 0.057 0.000 2.190 202 D HA -0.021 4.617 4.640 -0.002 0.000 0.200 202 D C 2.448 178.799 176.300 0.086 0.000 0.992 202 D CA 1.832 55.871 54.000 0.066 0.000 0.854 202 D CB -0.189 40.630 40.800 0.031 0.000 0.936 202 D HN 0.403 nan 8.370 nan 0.000 0.462 203 L N -0.204 121.066 121.223 0.077 0.000 2.591 203 L HA 0.306 4.645 4.340 -0.002 0.000 0.228 203 L C 0.986 178.019 176.870 0.273 0.000 1.133 203 L CA -0.298 54.642 54.840 0.168 0.000 0.880 203 L CB -0.314 41.779 42.059 0.057 0.000 1.033 203 L HN 0.014 nan 8.230 nan 0.000 0.450 204 A N 0.340 123.241 122.820 0.134 0.000 2.462 204 A HA 0.524 4.843 4.320 -0.002 0.000 0.243 204 A C 0.612 177.967 177.584 -0.382 0.000 1.076 204 A CA 0.770 52.838 52.037 0.052 0.000 0.773 204 A CB 0.167 19.233 19.000 0.109 0.000 1.010 204 A HN 0.340 nan 8.150 nan 0.000 0.493 205 G N 1.186 109.694 108.800 -0.487 0.000 2.510 205 G HA2 0.656 4.615 3.960 -0.002 0.000 0.277 205 G HA3 0.656 4.615 3.960 -0.002 0.000 0.277 205 G C -0.793 173.713 174.900 -0.658 0.000 1.223 205 G CA -0.159 44.245 45.100 -1.159 0.000 0.887 205 G HN 1.288 nan 8.290 nan 0.000 0.485 206 R N -2.014 117.998 120.500 -0.813 0.000 2.766 206 R HA 0.664 5.003 4.340 -0.002 0.000 0.270 206 R C -1.820 174.051 176.300 -0.714 0.000 1.035 206 R CA -0.933 54.864 56.100 -0.505 0.000 0.911 206 R CB 1.399 31.480 30.300 -0.364 0.000 1.243 206 R HN 0.566 nan 8.270 nan 0.000 0.460 207 Y N 0.775 120.778 120.300 -0.495 0.000 2.361 207 Y HA 0.477 5.026 4.550 -0.002 0.000 0.332 207 Y C -1.472 174.058 175.900 -0.618 0.000 1.101 207 Y CA -1.166 56.767 58.100 -0.279 0.000 1.137 207 Y CB 1.311 39.792 38.460 0.035 0.000 1.207 207 Y HN 0.505 nan 8.280 nan 0.000 0.463 208 Y N 4.535 124.425 120.300 -0.683 0.000 2.426 208 Y HA 0.375 4.924 4.550 -0.002 0.000 0.325 208 Y C -0.132 175.305 175.900 -0.771 0.000 0.989 208 Y CA -1.253 56.517 58.100 -0.550 0.000 1.284 208 Y CB 1.023 39.300 38.460 -0.306 0.000 1.104 208 Y HN 0.368 nan 8.280 nan 0.000 0.481 209 K N 3.610 123.672 120.400 -0.564 0.000 2.448 209 K HA 0.177 4.496 4.320 -0.002 0.000 0.278 209 K C 0.204 176.692 176.600 -0.186 0.000 1.009 209 K CA -0.164 55.917 56.287 -0.343 0.000 0.995 209 K CB 0.895 33.321 32.500 -0.124 0.000 0.917 209 K HN 0.608 nan 8.250 nan 0.000 0.481 218 Q N 1.239 120.987 119.800 -0.087 0.000 2.061 218 Q HA -0.224 4.115 4.340 -0.002 0.000 0.204 218 Q C 2.210 178.147 176.000 -0.105 0.000 0.984 218 Q CA 3.201 58.934 55.803 -0.118 0.000 0.846 218 Q CB -0.017 28.654 28.738 -0.111 0.000 0.902 218 Q HN 0.346 nan 8.270 nan 0.000 0.421 219 Q N 1.029 120.782 119.800 -0.078 0.000 2.119 219 Q HA -0.166 4.173 4.340 -0.002 0.000 0.201 219 Q C 1.859 177.815 176.000 -0.072 0.000 0.972 219 Q CA 1.604 57.363 55.803 -0.073 0.000 0.847 219 Q CB -0.758 27.946 28.738 -0.057 0.000 0.903 219 Q HN 0.560 nan 8.270 nan 0.000 0.433 220 R N -0.305 120.160 120.500 -0.059 0.000 2.091 220 R HA -0.046 4.293 4.340 -0.002 0.000 0.238 220 R C 2.305 178.588 176.300 -0.027 0.000 1.136 220 R CA 1.600 57.673 56.100 -0.045 0.000 0.959 220 R CB -0.383 29.898 30.300 -0.033 0.000 0.856 220 R HN 0.539 nan 8.270 nan 0.000 0.437 221 L N 0.182 121.391 121.223 -0.022 0.000 2.044 221 L HA -0.115 4.223 4.340 -0.002 0.000 0.205 221 L C 2.519 179.391 176.870 0.003 0.000 1.075 221 L CA 1.021 55.892 54.840 0.051 0.000 0.747 221 L CB -0.386 41.676 42.059 0.004 0.000 0.903 221 L HN 0.225 nan 8.230 nan 0.000 0.435 222 I N 1.006 121.533 120.570 -0.071 0.000 2.127 222 I HA -0.316 3.853 4.170 -0.002 0.000 0.241 222 I C 2.830 178.858 176.117 -0.149 0.000 1.075 222 I CA 1.937 63.185 61.300 -0.087 0.000 1.334 222 I CB -0.984 36.953 38.000 -0.105 0.000 1.040 222 I HN 0.391 nan 8.210 nan 0.000 0.405 223 D N 0.240 120.538 120.400 -0.170 0.000 2.149 223 D HA -0.221 4.418 4.640 -0.002 0.000 0.198 223 D C 1.631 177.648 176.300 -0.472 0.000 0.990 223 D CA 1.679 55.527 54.000 -0.254 0.000 0.839 223 D CB -0.496 40.210 40.800 -0.157 0.000 0.948 223 D HN 0.355 nan 8.370 nan 0.000 0.460 224 D N -0.464 119.721 120.400 -0.358 0.000 2.336 224 D HA 0.030 4.669 4.640 -0.002 0.000 0.229 224 D C 0.201 176.072 176.300 -0.715 0.000 1.061 224 D CA 0.253 53.975 54.000 -0.463 0.000 0.875 224 D CB -0.039 40.659 40.800 -0.170 0.000 0.904 224 D HN 0.647 nan 8.370 nan 0.000 0.525 225 H N -1.945 116.950 119.070 -0.291 0.000 3.237 225 H HA -0.191 4.363 4.556 -0.002 0.000 0.231 225 H C 0.723 175.964 175.328 -0.145 0.000 1.148 225 H CA 0.589 56.513 56.048 -0.207 0.000 1.155 225 H CB -1.953 27.659 29.762 -0.249 0.000 1.210 225 H HN 0.260 nan 8.280 nan 0.000 0.317 226 F N -0.122 119.945 119.950 0.195 0.000 2.446 226 F HA 0.227 4.753 4.527 -0.002 0.000 0.292 226 F C 1.350 177.398 175.800 0.413 0.000 1.096 226 F CA 0.196 58.327 58.000 0.218 0.000 1.438 226 F CB 0.356 39.373 39.000 0.027 0.000 1.107 226 F HN 0.037 nan 8.300 nan 0.000 0.546 227 L N -0.138 121.300 121.223 0.359 0.000 2.322 227 L HA 0.489 4.827 4.340 -0.002 0.000 0.269 227 L C -0.543 176.171 176.870 -0.259 0.000 1.012 227 L CA -1.493 53.354 54.840 0.012 0.000 0.815 227 L CB 0.975 42.901 42.059 -0.221 0.000 1.295 227 L HN 0.023 nan 8.230 nan 0.000 0.438 228 F N -0.116 119.293 119.950 -0.903 0.000 2.375 228 F HA 0.740 5.267 4.527 -0.001 0.000 0.333 228 F C 0.514 176.118 175.800 -0.327 0.000 1.104 228 F CA -0.317 57.151 58.000 -0.886 0.000 1.149 228 F CB -0.546 37.638 39.000 -1.361 0.000 1.190 228 F HN 0.621 nan 8.300 nan 0.000 0.533 229 D N 1.892 122.251 120.400 -0.068 0.000 2.451 229 D HA 0.322 4.960 4.640 -0.002 0.000 0.259 229 D C -0.432 175.867 176.300 -0.003 0.000 1.201 229 D CA -0.959 53.006 54.000 -0.058 0.000 1.028 229 D CB 0.542 41.302 40.800 -0.067 0.000 1.095 229 D HN 0.915 nan 8.370 nan 0.000 0.539 230 K N -0.103 120.201 120.400 -0.160 0.000 2.295 230 K HA 0.343 4.662 4.320 -0.002 0.000 0.270 230 K C -2.383 173.881 176.600 -0.560 0.000 1.011 230 K CA -0.820 55.076 56.287 -0.652 0.000 0.953 230 K CB 0.757 32.866 32.500 -0.652 0.000 0.956 230 K HN 0.202 nan 8.250 nan 0.000 0.477 231 P HA 0.009 nan 4.420 nan 0.000 0.280 231 P C 0.123 177.250 177.300 -0.287 0.000 1.300 231 P CA -0.430 62.441 63.100 -0.381 0.000 0.785 231 P CB 1.030 32.537 31.700 -0.322 0.000 0.874 232 V N 0.866 120.670 119.914 -0.184 0.000 3.263 232 V HA 0.077 4.195 4.120 -0.002 0.000 0.248 232 V C 1.036 177.080 176.094 -0.083 0.000 1.145 232 V CA 0.365 62.589 62.300 -0.127 0.000 1.107 232 V CB -0.770 30.990 31.823 -0.104 0.000 0.797 232 V HN 0.485 nan 8.190 nan 0.000 0.467 233 S N 2.808 118.466 115.700 -0.071 0.000 2.784 233 S HA 0.055 4.524 4.470 -0.002 0.000 0.322 233 S C -0.827 173.752 174.600 -0.036 0.000 1.234 233 S CA -0.065 58.109 58.200 -0.042 0.000 1.064 233 S CB 0.648 63.832 63.200 -0.027 0.000 0.787 233 S HN 0.423 nan 8.310 nan 0.000 0.506 234 P HA -0.067 nan 4.420 nan 0.000 0.219 234 P C 1.341 178.636 177.300 -0.009 0.000 1.146 234 P CA 0.550 63.638 63.100 -0.020 0.000 0.808 234 P CB 0.066 31.754 31.700 -0.020 0.000 0.779 235 L N -1.485 119.735 121.223 -0.004 0.000 2.079 235 L HA -0.171 4.167 4.340 -0.002 0.000 0.210 235 L C 2.376 179.256 176.870 0.017 0.000 1.081 235 L CA 1.829 56.675 54.840 0.010 0.000 0.752 235 L CB -1.420 40.648 42.059 0.014 0.000 0.896 235 L HN -0.025 nan 8.230 nan 0.000 0.433 236 L N -1.645 119.583 121.223 0.008 0.000 2.102 236 L HA -0.098 4.241 4.340 -0.002 0.000 0.202 236 L C 2.563 179.440 176.870 0.011 0.000 1.076 236 L CA 1.441 56.288 54.840 0.012 0.000 0.761 236 L CB -1.026 41.028 42.059 -0.008 0.000 0.921 236 L HN 0.412 nan 8.230 nan 0.000 0.444 237 T N -3.361 111.187 114.554 -0.010 0.000 2.867 237 T HA -0.155 4.194 4.350 -0.002 0.000 0.268 237 T C 1.884 176.592 174.700 0.014 0.000 1.057 237 T CA 1.031 63.127 62.100 -0.006 0.000 1.136 237 T CB -0.787 68.064 68.868 -0.029 0.000 0.874 237 T HN 0.312 nan 8.240 nan 0.000 0.466 238 C N 1.702 121.009 119.300 0.013 0.000 2.448 238 C HA 0.495 4.954 4.460 -0.002 0.000 0.280 238 C C 3.180 178.190 174.990 0.034 0.000 1.398 238 C CA 0.072 59.101 59.018 0.017 0.000 1.774 238 C CB -1.503 26.243 27.740 0.010 0.000 1.888 238 C HN 0.749 nan 8.230 nan 0.000 0.519 239 A N -0.238 122.610 122.820 0.047 0.000 2.238 239 A HA 0.428 4.747 4.320 -0.002 0.000 0.208 239 A C 1.756 179.398 177.584 0.098 0.000 1.177 239 A CA 1.096 53.179 52.037 0.075 0.000 0.804 239 A CB -0.724 18.321 19.000 0.075 0.000 0.823 239 A HN 1.160 nan 8.150 nan 0.000 0.482 240 G N -1.361 107.488 108.800 0.081 0.000 2.147 240 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.244 240 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.244 240 G C 0.526 175.488 174.900 0.103 0.000 1.005 240 G CA 0.587 45.745 45.100 0.095 0.000 0.713 240 G HN 0.433 nan 8.290 nan 0.000 0.515 241 M N -0.182 119.474 119.600 0.093 0.000 2.428 241 M HA 0.426 4.905 4.480 -0.002 0.000 0.239 241 M C 2.006 178.404 176.300 0.165 0.000 1.121 241 M CA 0.968 56.339 55.300 0.118 0.000 1.019 241 M CB 0.663 33.320 32.600 0.094 0.000 1.485 241 M HN 0.460 nan 8.290 nan 0.000 0.484 242 A N 0.177 123.071 122.820 0.124 0.000 2.465 242 A HA 0.266 4.585 4.320 -0.002 0.000 0.255 242 A C 0.576 178.304 177.584 0.240 0.000 1.274 242 A CA -0.337 51.783 52.037 0.138 0.000 0.920 242 A CB -0.041 18.933 19.000 -0.042 0.000 1.033 242 A HN 0.307 nan 8.150 nan 0.000 0.516 243 R N 1.300 121.926 120.500 0.210 0.000 2.442 243 R HA 0.203 4.541 4.340 -0.002 0.000 0.291 243 R C -0.409 176.008 176.300 0.195 0.000 1.069 243 R CA 0.308 56.510 56.100 0.170 0.000 1.022 243 R CB 0.083 30.462 30.300 0.131 0.000 0.976 243 R HN 0.422 nan 8.270 nan 0.000 0.443 244 D N 1.231 121.730 120.400 0.166 0.000 3.076 244 D HA -0.264 4.375 4.640 -0.002 0.000 0.218 244 D C -0.514 175.882 176.300 0.160 0.000 1.156 244 D CA 0.787 54.866 54.000 0.133 0.000 0.921 244 D CB -1.023 39.827 40.800 0.083 0.000 1.113 244 D HN 0.565 nan 8.370 nan 0.000 0.418 245 W N 2.539 123.867 121.300 0.045 0.000 2.223 245 W HA 0.136 4.795 4.660 -0.003 0.000 0.334 245 W C -1.469 175.076 176.519 0.044 0.000 1.334 245 W CA -0.539 56.837 57.345 0.053 0.000 1.246 245 W CB 0.402 29.893 29.460 0.052 0.000 1.184 245 W HN -0.030 nan 8.180 nan 0.000 0.563 246 P HA 0.003 nan 4.420 nan 0.000 0.259 246 P C -0.099 176.935 177.300 -0.442 0.000 1.530 246 P CA 0.025 62.641 63.100 -0.806 0.000 1.022 246 P CB -0.110 31.269 31.700 -0.536 0.000 1.514 247 D N 1.652 121.929 120.400 -0.205 0.000 2.520 247 D HA 0.069 4.707 4.640 -0.002 0.000 0.243 247 D C 0.869 177.097 176.300 -0.120 0.000 1.160 247 D CA 1.135 55.068 54.000 -0.112 0.000 0.877 247 D CB 0.491 41.269 40.800 -0.037 0.000 1.150 247 D HN 0.229 nan 8.370 nan 0.000 0.494 248 A N 3.110 125.887 122.820 -0.073 0.000 2.952 248 A HA -0.273 4.045 4.320 -0.002 0.000 0.252 248 A C 0.247 177.819 177.584 -0.021 0.000 1.323 248 A CA 1.089 53.109 52.037 -0.027 0.000 0.957 248 A CB -1.263 17.716 19.000 -0.034 0.000 1.130 248 A HN 0.616 nan 8.150 nan 0.000 0.799 249 R N -0.764 119.678 120.500 -0.096 0.000 2.604 249 R HA 0.766 5.105 4.340 -0.002 0.000 0.287 249 R C 0.738 177.095 176.300 0.094 0.000 0.970 249 R CA 0.734 56.798 56.100 -0.059 0.000 0.946 249 R CB 1.686 31.751 30.300 -0.390 0.000 1.127 249 R HN 1.258 nan 8.270 nan 0.000 0.473 250 G N 0.452 109.436 108.800 0.307 0.000 2.428 250 G HA2 0.412 4.370 3.960 -0.002 0.000 0.304 250 G HA3 0.412 4.370 3.960 -0.002 0.000 0.304 250 G C -1.785 173.375 174.900 0.433 0.000 1.303 250 G CA -0.623 44.578 45.100 0.168 0.000 0.825 250 G HN 0.529 nan 8.290 nan 0.000 0.484 251 I N -0.322 120.394 120.570 0.243 0.000 2.499 251 I HA 0.681 4.849 4.170 -0.002 0.000 0.288 251 I C -1.531 174.883 176.117 0.495 0.000 1.048 251 I CA -1.138 60.458 61.300 0.494 0.000 1.062 251 I CB 1.742 39.989 38.000 0.411 0.000 1.238 251 I HN 0.726 nan 8.210 nan 0.000 0.426 252 W N 8.255 129.814 121.300 0.432 0.000 2.512 252 W HA 0.624 5.283 4.660 -0.001 0.000 0.335 252 W C -1.127 175.537 176.519 0.241 0.000 1.088 252 W CA 0.266 57.792 57.345 0.302 0.000 1.236 252 W CB 0.818 30.427 29.460 0.249 0.000 1.307 252 W HN 0.663 nan 8.180 nan 0.000 0.567 253 H N 1.399 119.982 119.070 -0.812 0.000 3.014 253 H HA 0.410 4.965 4.556 -0.002 0.000 0.337 253 H C -0.607 173.935 175.328 -1.311 0.000 1.320 253 H CA -1.324 54.223 56.048 -0.835 0.000 1.128 253 H CB 0.263 29.860 29.762 -0.275 0.000 1.862 253 H HN 0.433 nan 8.280 nan 0.000 0.536 254 N N 0.161 118.529 118.700 -0.554 0.000 2.381 254 N HA -0.014 4.725 4.740 -0.002 0.000 0.254 254 N C 0.251 175.699 175.510 -0.104 0.000 1.264 254 N CA -0.383 52.442 53.050 -0.374 0.000 0.942 254 N CB 0.293 38.796 38.487 0.026 0.000 1.190 254 N HN 0.799 nan 8.380 nan 0.000 0.495 255 Y N -1.190 119.122 120.300 0.019 0.000 2.333 255 Y HA -0.118 4.431 4.550 -0.002 0.000 0.290 255 Y C 1.152 177.047 175.900 -0.010 0.000 1.144 255 Y CA 0.876 58.999 58.100 0.038 0.000 1.228 255 Y CB 0.060 38.535 38.460 0.025 0.000 0.985 255 Y HN 0.474 nan 8.280 nan 0.000 0.542 256 D N -0.100 120.368 120.400 0.113 0.000 2.355 256 D HA -0.039 4.600 4.640 -0.002 0.000 0.218 256 D C 0.458 176.683 176.300 -0.124 0.000 1.004 256 D CA 0.483 54.493 54.000 0.017 0.000 0.880 256 D CB -0.030 40.806 40.800 0.061 0.000 0.911 256 D HN 0.216 nan 8.370 nan 0.000 0.528 257 K N -0.413 119.854 120.400 -0.222 0.000 3.071 257 K HA -0.168 4.151 4.320 -0.002 0.000 0.265 257 K C 0.844 177.358 176.600 -0.144 0.000 1.060 257 K CA 0.957 56.949 56.287 -0.492 0.000 0.767 257 K CB -2.013 29.744 32.500 -1.239 0.000 1.241 257 K HN 0.314 nan 8.250 nan 0.000 0.486 258 T N -2.788 111.798 114.554 0.053 0.000 3.022 258 T HA 0.196 4.545 4.350 -0.002 0.000 0.250 258 T C 0.085 174.972 174.700 0.312 0.000 1.060 258 T CA -0.140 62.067 62.100 0.178 0.000 1.013 258 T CB 0.130 69.094 68.868 0.160 0.000 0.982 258 T HN 0.211 nan 8.240 nan 0.000 0.508 259 F N 1.508 121.535 119.950 0.130 0.000 2.579 259 F HA 0.708 5.234 4.527 -0.002 0.000 0.325 259 F C -2.075 173.895 175.800 0.282 0.000 1.162 259 F CA -2.042 56.086 58.000 0.213 0.000 0.946 259 F CB 1.422 40.569 39.000 0.244 0.000 1.211 259 F HN -0.073 nan 8.300 nan 0.000 0.447 260 L N 6.547 127.666 121.223 -0.174 0.000 2.409 260 L HA 0.654 4.993 4.340 -0.002 0.000 0.262 260 L C -1.051 175.773 176.870 -0.076 0.000 0.992 260 L CA -0.489 54.381 54.840 0.049 0.000 0.817 260 L CB 2.456 44.606 42.059 0.151 0.000 1.350 260 L HN 0.435 nan 8.230 nan 0.000 0.411 261 I N 0.961 121.681 120.570 0.250 0.000 2.468 261 I HA 0.283 4.452 4.170 -0.002 0.000 0.285 261 I C -1.253 175.146 176.117 0.470 0.000 1.039 261 I CA -0.430 60.974 61.300 0.172 0.000 1.074 261 I CB 1.475 39.533 38.000 0.097 0.000 1.228 261 I HN 0.413 nan 8.210 nan 0.000 0.436 262 W N 7.076 128.502 121.300 0.209 0.000 2.311 262 W HA 0.425 5.084 4.660 -0.002 0.000 0.310 262 W C -0.043 176.531 176.519 0.092 0.000 1.274 262 W CA -0.825 56.665 57.345 0.242 0.000 1.215 262 W CB 0.360 29.862 29.460 0.070 0.000 1.227 262 W HN 0.218 nan 8.180 nan 0.000 0.523 263 I N 5.094 125.895 120.570 0.385 0.000 2.339 263 I HA 0.079 4.248 4.170 -0.002 0.000 0.290 263 I C 0.260 176.416 176.117 0.065 0.000 0.994 263 I CA -0.672 60.755 61.300 0.211 0.000 1.191 263 I CB 1.027 39.186 38.000 0.264 0.000 1.343 263 I HN 0.434 nan 8.210 nan 0.000 0.458 264 N N 3.653 122.373 118.700 0.033 0.000 2.776 264 N HA -0.186 4.553 4.740 -0.002 0.000 0.250 264 N C 0.702 176.190 175.510 -0.037 0.000 1.112 264 N CA 1.100 54.160 53.050 0.017 0.000 0.733 264 N CB -0.662 37.825 38.487 0.001 0.000 1.097 264 N HN 0.769 nan 8.380 nan 0.000 0.558 265 E N 0.901 121.016 120.200 -0.142 0.000 2.156 265 E HA 0.003 4.352 4.350 -0.002 0.000 0.225 265 E C 0.733 177.362 176.600 0.049 0.000 0.906 265 E CA 0.965 57.283 56.400 -0.135 0.000 0.988 265 E CB 0.219 29.460 29.700 -0.764 0.000 1.151 265 E HN 0.232 nan 8.360 nan 0.000 0.504 266 E N 0.316 120.543 120.200 0.046 0.000 2.442 266 E HA 0.106 4.454 4.350 -0.002 0.000 0.195 266 E C -0.221 176.409 176.600 0.050 0.000 1.030 266 E CA 0.305 56.751 56.400 0.077 0.000 0.869 266 E CB 0.412 30.179 29.700 0.111 0.000 0.857 266 E HN 0.299 nan 8.360 nan 0.000 0.505 267 D N -2.068 118.356 120.400 0.040 0.000 2.665 267 D HA 0.257 4.896 4.640 -0.002 0.000 0.287 267 D C 0.538 176.871 176.300 0.055 0.000 1.266 267 D CA -0.606 53.390 54.000 -0.006 0.000 0.830 267 D CB 0.764 41.551 40.800 -0.020 0.000 1.356 267 D HN 0.073 nan 8.370 nan 0.000 0.437 268 H N -0.377 118.691 119.070 -0.004 0.000 2.319 268 H HA -0.059 4.496 4.556 -0.002 0.000 0.297 268 H C 0.674 175.990 175.328 -0.020 0.000 1.097 268 H CA 1.535 57.571 56.048 -0.019 0.000 1.285 268 H CB 0.367 30.116 29.762 -0.022 0.000 1.368 268 H HN 0.296 nan 8.280 nan 0.000 0.495 269 T N -1.303 113.309 114.554 0.097 0.000 2.933 269 T HA 0.498 4.847 4.350 -0.002 0.000 0.305 269 T C -0.792 173.901 174.700 -0.012 0.000 1.092 269 T CA -1.273 60.849 62.100 0.037 0.000 1.008 269 T CB 2.987 71.842 68.868 -0.022 0.000 1.102 269 T HN -0.009 nan 8.240 nan 0.000 0.469 270 R N 2.019 122.524 120.500 0.008 0.000 2.437 270 R HA 0.654 4.993 4.340 -0.002 0.000 0.310 270 R C -1.149 175.028 176.300 -0.206 0.000 0.955 270 R CA -0.793 55.246 56.100 -0.102 0.000 0.851 270 R CB 1.909 32.143 30.300 -0.110 0.000 1.161 270 R HN 0.661 nan 8.270 nan 0.000 0.446 271 V N 5.675 125.471 119.914 -0.196 0.000 2.384 271 V HA 0.525 4.644 4.120 -0.002 0.000 0.287 271 V C 0.121 176.151 176.094 -0.107 0.000 1.020 271 V CA -0.668 61.499 62.300 -0.222 0.000 0.850 271 V CB 1.707 33.404 31.823 -0.210 0.000 0.987 271 V HN 0.557 nan 8.190 nan 0.000 0.436 272 I N 3.558 124.004 120.570 -0.207 0.000 2.466 272 I HA 0.446 4.615 4.170 -0.002 0.000 0.289 272 I C -0.020 176.162 176.117 0.108 0.000 1.026 272 I CA -0.115 61.148 61.300 -0.060 0.000 1.078 272 I CB 2.165 40.030 38.000 -0.225 0.000 1.249 272 I HN 0.561 nan 8.210 nan 0.000 0.429 273 S N 8.304 124.205 115.700 0.334 0.000 2.433 273 S HA 0.852 5.321 4.470 -0.002 0.000 0.310 273 S C -0.531 174.206 174.600 0.229 0.000 1.097 273 S CA -0.631 57.816 58.200 0.413 0.000 1.103 273 S CB 0.431 63.965 63.200 0.556 0.000 0.992 273 S HN 0.582 nan 8.310 nan 0.000 0.469 274 M N 2.901 122.629 119.600 0.214 0.000 2.531 274 M HA 0.715 5.194 4.480 -0.002 0.000 0.286 274 M C -1.397 175.006 176.300 0.171 0.000 1.232 274 M CA -0.743 54.651 55.300 0.157 0.000 0.877 274 M CB 2.165 34.840 32.600 0.125 0.000 1.726 274 M HN 0.417 nan 8.290 nan 0.000 0.463 275 E N 0.555 120.835 120.200 0.133 0.000 2.390 275 E HA 0.311 4.660 4.350 -0.002 0.000 0.277 275 E C -1.602 175.061 176.600 0.105 0.000 0.939 275 E CA -1.043 55.435 56.400 0.131 0.000 0.769 275 E CB 3.237 33.007 29.700 0.117 0.000 1.251 275 E HN 0.540 nan 8.360 nan 0.000 0.450 276 K N 0.675 121.140 120.400 0.109 0.000 2.436 276 K HA 0.467 4.785 4.320 -0.002 0.000 0.275 276 K C 0.289 176.944 176.600 0.092 0.000 0.999 276 K CA 1.084 57.425 56.287 0.090 0.000 0.980 276 K CB 0.353 32.909 32.500 0.093 0.000 0.919 276 K HN 0.835 nan 8.250 nan 0.000 0.484 277 G N 1.803 110.660 108.800 0.094 0.000 2.512 277 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.210 277 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.210 277 G C 0.560 175.559 174.900 0.165 0.000 1.295 277 G CA 0.066 45.234 45.100 0.112 0.000 0.934 277 G HN 1.430 nan 8.290 nan 0.000 0.554 278 G N -0.569 108.342 108.800 0.185 0.000 3.596 278 G HA2 0.344 4.302 3.960 -0.002 0.000 0.274 278 G HA3 0.344 4.302 3.960 -0.002 0.000 0.274 278 G C 0.424 175.377 174.900 0.088 0.000 1.007 278 G CA 0.774 46.059 45.100 0.308 0.000 0.825 278 G HN 0.717 nan 8.290 nan 0.000 0.508 279 N N 1.561 120.291 118.700 0.051 0.000 3.050 279 N HA 0.091 4.830 4.740 -0.002 0.000 0.289 279 N C 1.551 177.050 175.510 -0.019 0.000 1.209 279 N CA -0.341 52.697 53.050 -0.021 0.000 1.154 279 N CB 0.594 39.092 38.487 0.019 0.000 1.444 279 N HN 0.136 nan 8.380 nan 0.000 0.529 280 M N 2.365 121.887 119.600 -0.130 0.000 2.159 280 M HA -0.115 4.364 4.480 -0.002 0.000 0.263 280 M C 1.901 178.203 176.300 0.004 0.000 1.063 280 M CA 1.641 56.909 55.300 -0.053 0.000 1.110 280 M CB -0.131 32.376 32.600 -0.156 0.000 1.374 280 M HN 0.375 nan 8.290 nan 0.000 0.411 281 K N -0.424 119.948 120.400 -0.048 0.000 2.032 281 K HA -0.246 4.072 4.320 -0.002 0.000 0.209 281 K C 2.346 179.010 176.600 0.107 0.000 1.048 281 K CA 1.969 58.285 56.287 0.048 0.000 0.927 281 K CB -0.330 32.170 32.500 0.001 0.000 0.712 281 K HN 0.421 nan 8.250 nan 0.000 0.441 282 R N 0.132 120.672 120.500 0.066 0.000 2.090 282 R HA -0.043 4.296 4.340 -0.002 0.000 0.228 282 R C 2.048 178.414 176.300 0.110 0.000 1.110 282 R CA 1.032 57.176 56.100 0.073 0.000 0.973 282 R CB -0.019 30.312 30.300 0.052 0.000 0.869 282 R HN 0.094 nan 8.270 nan 0.000 0.440 283 V N 0.800 120.794 119.914 0.133 0.000 2.332 283 V HA -0.246 3.872 4.120 -0.002 0.000 0.248 283 V C 1.984 178.233 176.094 0.258 0.000 1.055 283 V CA 1.826 64.233 62.300 0.178 0.000 1.038 283 V CB -0.614 31.302 31.823 0.156 0.000 0.651 283 V HN 0.325 nan 8.190 nan 0.000 0.450 284 F N 0.931 120.926 119.950 0.076 0.000 2.293 284 F HA -0.033 4.493 4.527 -0.002 0.000 0.297 284 F C 2.254 178.156 175.800 0.169 0.000 1.089 284 F CA 1.419 59.485 58.000 0.110 0.000 1.377 284 F CB -0.218 38.803 39.000 0.035 0.000 1.051 284 F HN 0.225 nan 8.300 nan 0.000 0.511 285 E N -0.035 120.191 120.200 0.043 0.000 2.051 285 E HA -0.261 4.088 4.350 -0.002 0.000 0.192 285 E C 2.335 178.882 176.600 -0.089 0.000 0.991 285 E CA 1.350 57.705 56.400 -0.076 0.000 0.799 285 E CB -0.262 29.433 29.700 -0.009 0.000 0.748 285 E HN 0.336 nan 8.360 nan 0.000 0.449 286 R N 0.197 120.695 120.500 -0.004 0.000 2.066 286 R HA -0.165 4.174 4.340 -0.002 0.000 0.232 286 R C 2.240 178.476 176.300 -0.106 0.000 1.131 286 R CA 1.206 57.270 56.100 -0.059 0.000 0.955 286 R CB -0.362 29.957 30.300 0.031 0.000 0.851 286 R HN 0.146 nan 8.270 nan 0.000 0.432 287 F N 0.997 120.918 119.950 -0.048 0.000 2.063 287 F HA -0.352 4.173 4.527 -0.002 0.000 0.298 287 F C 2.204 177.934 175.800 -0.117 0.000 1.109 287 F CA 1.946 59.981 58.000 0.057 0.000 1.212 287 F CB -0.642 38.441 39.000 0.138 0.000 0.973 287 F HN 0.105 nan 8.300 nan 0.000 0.480 288 C N 0.197 119.356 119.300 -0.235 0.000 2.446 288 C HA -0.075 4.384 4.460 -0.002 0.000 0.277 288 C C 2.807 177.623 174.990 -0.289 0.000 1.275 288 C CA 1.130 59.936 59.018 -0.353 0.000 1.727 288 C CB -1.279 26.188 27.740 -0.456 0.000 2.010 288 C HN 0.519 nan 8.230 nan 0.000 0.486 289 R N 0.948 121.287 120.500 -0.269 0.000 2.073 289 R HA -0.083 4.255 4.340 -0.002 0.000 0.234 289 R C 2.307 178.420 176.300 -0.312 0.000 1.134 289 R CA 1.924 57.877 56.100 -0.244 0.000 0.952 289 R CB -0.705 29.468 30.300 -0.212 0.000 0.850 289 R HN 0.548 nan 8.270 nan 0.000 0.433 290 G N 0.797 109.284 108.800 -0.522 0.000 2.421 290 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.216 290 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.216 290 G C 1.439 176.208 174.900 -0.217 0.000 1.171 290 G CA 0.761 45.445 45.100 -0.693 0.000 0.775 290 G HN 0.244 nan 8.290 nan 0.000 0.543 291 L N -0.108 120.987 121.223 -0.213 0.000 2.046 291 L HA -0.077 4.262 4.340 -0.002 0.000 0.208 291 L C 3.007 179.852 176.870 -0.042 0.000 1.077 291 L CA 1.454 56.212 54.840 -0.136 0.000 0.747 291 L CB -0.248 41.605 42.059 -0.344 0.000 0.896 291 L HN 0.184 nan 8.230 nan 0.000 0.432 292 K N -0.682 119.656 120.400 -0.103 0.000 2.097 292 K HA -0.155 4.164 4.320 -0.002 0.000 0.206 292 K C 2.104 178.655 176.600 -0.082 0.000 1.049 292 K CA 0.968 57.210 56.287 -0.075 0.000 0.933 292 K CB -0.005 32.437 32.500 -0.096 0.000 0.717 292 K HN 0.178 nan 8.250 nan 0.000 0.442 293 E N 0.476 120.613 120.200 -0.105 0.000 2.072 293 E HA -0.104 4.245 4.350 -0.002 0.000 0.190 293 E C 2.164 178.709 176.600 -0.092 0.000 0.982 293 E CA 0.810 57.148 56.400 -0.102 0.000 0.803 293 E CB -0.120 29.507 29.700 -0.121 0.000 0.755 293 E HN 0.037 nan 8.360 nan 0.000 0.453 294 V N 1.404 121.283 119.914 -0.059 0.000 2.295 294 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 294 V C 2.480 178.523 176.094 -0.084 0.000 1.049 294 V CA 2.036 64.311 62.300 -0.043 0.000 1.024 294 V CB -0.450 31.406 31.823 0.055 0.000 0.648 294 V HN 0.289 nan 8.190 nan 0.000 0.447 295 E N 0.327 120.479 120.200 -0.080 0.000 2.058 295 E HA -0.303 4.045 4.350 -0.002 0.000 0.194 295 E C 2.473 178.898 176.600 -0.292 0.000 0.997 295 E CA 1.782 57.941 56.400 -0.401 0.000 0.801 295 E CB -0.185 29.369 29.700 -0.244 0.000 0.746 295 E HN 0.452 nan 8.360 nan 0.000 0.450 296 R N 0.206 120.606 120.500 -0.167 0.000 2.091 296 R HA -0.167 4.172 4.340 -0.002 0.000 0.238 296 R C 2.459 178.689 176.300 -0.117 0.000 1.136 296 R CA 1.456 57.479 56.100 -0.129 0.000 0.959 296 R CB -0.240 30.002 30.300 -0.097 0.000 0.856 296 R HN 0.250 nan 8.270 nan 0.000 0.437 297 L N 0.850 122.003 121.223 -0.116 0.000 2.056 297 L HA -0.141 4.198 4.340 -0.002 0.000 0.207 297 L C 2.499 179.317 176.870 -0.086 0.000 1.078 297 L CA 1.242 56.024 54.840 -0.098 0.000 0.749 297 L CB -0.441 41.553 42.059 -0.109 0.000 0.901 297 L HN 0.361 nan 8.230 nan 0.000 0.433 298 I N -2.937 117.562 120.570 -0.119 0.000 2.439 298 I HA -0.235 3.934 4.170 -0.002 0.000 0.251 298 I C 2.282 178.405 176.117 0.011 0.000 1.139 298 I CA 1.264 62.531 61.300 -0.055 0.000 1.438 298 I CB -0.485 37.445 38.000 -0.116 0.000 1.085 298 I HN 0.257 nan 8.210 nan 0.000 0.427 299 Q N 1.131 120.876 119.800 -0.093 0.000 2.167 299 Q HA -0.215 4.124 4.340 -0.002 0.000 0.202 299 Q C 2.182 178.147 176.000 -0.058 0.000 0.970 299 Q CA 1.632 57.385 55.803 -0.083 0.000 0.855 299 Q CB -0.203 28.460 28.738 -0.126 0.000 0.911 299 Q HN 0.653 nan 8.270 nan 0.000 0.438 300 E N 1.089 121.258 120.200 -0.051 0.000 2.130 300 E HA -0.202 4.147 4.350 -0.002 0.000 0.196 300 E C 1.065 177.652 176.600 -0.022 0.000 0.998 300 E CA 0.902 57.278 56.400 -0.040 0.000 0.806 300 E CB 0.187 29.864 29.700 -0.040 0.000 0.738 300 E HN 0.180 nan 8.360 nan 0.000 0.459 301 R N -1.443 119.069 120.500 0.021 0.000 2.515 301 R HA 0.153 4.491 4.340 -0.002 0.000 0.294 301 R C 0.630 176.905 176.300 -0.041 0.000 1.021 301 R CA 0.460 56.590 56.100 0.049 0.000 1.081 301 R CB 0.992 31.382 30.300 0.150 0.000 1.263 301 R HN 0.308 nan 8.270 nan 0.000 0.557 302 G N 0.032 108.760 108.800 -0.119 0.000 2.176 302 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.232 302 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.232 302 G C -0.380 174.274 174.900 -0.411 0.000 0.986 302 G CA -0.414 44.509 45.100 -0.296 0.000 0.643 302 G HN 0.260 nan 8.290 nan 0.000 0.522 303 W N 0.966 122.213 121.300 -0.089 0.000 2.449 303 W HA 0.727 5.386 4.660 -0.002 0.000 0.331 303 W C 0.586 177.027 176.519 -0.130 0.000 1.119 303 W CA -0.681 56.612 57.345 -0.087 0.000 1.240 303 W CB 0.903 30.310 29.460 -0.089 0.000 1.251 303 W HN 0.108 nan 8.180 nan 0.000 0.576 304 E N 0.961 121.262 120.200 0.168 0.000 2.336 304 E HA 0.413 4.762 4.350 -0.002 0.000 0.267 304 E C -1.190 175.522 176.600 0.185 0.000 0.906 304 E CA -1.206 55.225 56.400 0.052 0.000 0.781 304 E CB 1.679 31.431 29.700 0.086 0.000 1.261 304 E HN 0.036 nan 8.360 nan 0.000 0.436 305 F N 1.153 121.219 119.950 0.194 0.000 2.418 305 F HA 0.212 4.737 4.527 -0.003 0.000 0.341 305 F C 0.895 176.870 175.800 0.292 0.000 1.120 305 F CA -0.486 57.658 58.000 0.239 0.000 1.232 305 F CB 0.304 39.474 39.000 0.283 0.000 1.175 305 F HN 0.227 nan 8.300 nan 0.000 0.569 306 M N 3.091 122.981 119.600 0.482 0.000 2.251 306 M HA 0.078 4.557 4.480 -0.002 0.000 0.346 306 M C -0.975 175.576 176.300 0.419 0.000 1.499 306 M CA 0.662 56.170 55.300 0.347 0.000 1.128 306 M CB 0.142 32.877 32.600 0.225 0.000 1.809 306 M HN 0.714 nan 8.290 nan 0.000 0.464 307 W N 5.818 127.180 121.300 0.102 0.000 3.372 307 W HA 0.472 5.131 4.660 -0.001 0.000 0.315 307 W C -1.720 174.755 176.519 -0.074 0.000 1.223 307 W CA -0.544 56.767 57.345 -0.058 0.000 1.202 307 W CB 1.238 30.605 29.460 -0.153 0.000 1.367 307 W HN 0.726 nan 8.180 nan 0.000 0.531 308 N N 1.343 119.388 118.700 -1.092 0.000 2.610 308 N HA 0.245 4.984 4.740 -0.002 0.000 0.264 308 N C 0.154 174.603 175.510 -1.768 0.000 1.348 308 N CA -0.374 51.952 53.050 -1.207 0.000 0.819 308 N CB 1.314 39.521 38.487 -0.467 0.000 1.521 308 N HN 0.592 nan 8.380 nan 0.000 0.497 309 E N -0.325 119.170 120.200 -1.176 0.000 2.338 309 E HA -0.079 4.270 4.350 -0.002 0.000 0.197 309 E C 0.664 177.064 176.600 -0.334 0.000 1.007 309 E CA 0.633 56.636 56.400 -0.663 0.000 0.849 309 E CB -0.030 29.561 29.700 -0.181 0.000 0.774 309 E HN 0.527 nan 8.360 nan 0.000 0.506 310 R N 0.272 120.583 120.500 -0.316 0.000 2.175 310 R HA 0.212 4.551 4.340 -0.002 0.000 0.202 310 R C 2.103 178.349 176.300 -0.090 0.000 1.018 310 R CA 0.458 56.489 56.100 -0.114 0.000 1.029 310 R CB 0.138 30.375 30.300 -0.105 0.000 0.959 310 R HN 0.224 nan 8.270 nan 0.000 0.480 311 L N -0.009 121.019 121.223 -0.325 0.000 2.664 311 L HA 0.243 4.582 4.340 -0.002 0.000 0.233 311 L C 1.119 177.651 176.870 -0.563 0.000 1.113 311 L CA 0.257 54.851 54.840 -0.410 0.000 0.896 311 L CB 0.034 41.795 42.059 -0.497 0.000 1.163 311 L HN 0.340 nan 8.230 nan 0.000 0.497 312 G N 0.252 108.647 108.800 -0.675 0.000 2.574 312 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.286 312 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.286 312 G C -0.431 174.078 174.900 -0.651 0.000 1.212 312 G CA -0.096 44.574 45.100 -0.717 0.000 0.979 312 G HN 0.096 nan 8.290 nan 0.000 0.557 313 Y N 0.631 120.875 120.300 -0.093 0.000 2.377 313 Y HA 0.526 5.075 4.550 -0.001 0.000 0.330 313 Y C 1.326 177.128 175.900 -0.164 0.000 1.108 313 Y CA -0.110 57.989 58.100 -0.000 0.000 1.308 313 Y CB 0.532 39.015 38.460 0.038 0.000 1.216 313 Y HN 0.438 nan 8.280 nan 0.000 0.518 314 I N 5.507 126.092 120.570 0.025 0.000 2.342 314 I HA 0.281 4.450 4.170 -0.002 0.000 0.291 314 I C -0.291 175.814 176.117 -0.019 0.000 1.010 314 I CA 0.027 61.262 61.300 -0.109 0.000 1.308 314 I CB 0.431 38.369 38.000 -0.103 0.000 1.400 314 I HN 0.429 nan 8.210 nan 0.000 0.488 315 L N 4.304 125.513 121.223 -0.024 0.000 2.277 315 L HA 0.414 4.752 4.340 -0.002 0.000 0.254 315 L C 1.142 178.063 176.870 0.086 0.000 1.044 315 L CA -0.618 54.223 54.840 0.002 0.000 0.842 315 L CB 1.998 44.055 42.059 -0.004 0.000 1.422 315 L HN 0.468 nan 8.230 nan 0.000 0.422 316 T N -1.033 113.545 114.554 0.040 0.000 2.708 316 T HA -0.150 4.199 4.350 -0.002 0.000 0.266 316 T C 0.503 175.285 174.700 0.138 0.000 1.037 316 T CA 1.023 63.156 62.100 0.055 0.000 1.146 316 T CB -0.102 68.776 68.868 0.018 0.000 0.865 316 T HN 0.513 nan 8.240 nan 0.000 0.435 317 C N 2.724 122.109 119.300 0.142 0.000 2.330 317 C HA 0.393 4.852 4.460 -0.002 0.000 0.344 317 C C -1.356 173.776 174.990 0.236 0.000 1.273 317 C CA -2.256 56.870 59.018 0.180 0.000 1.879 317 C CB 0.943 28.761 27.740 0.129 0.000 2.376 317 C HN 0.286 nan 8.230 nan 0.000 0.534 318 P HA -0.148 nan 4.420 nan 0.000 0.218 318 P C 1.608 179.125 177.300 0.363 0.000 1.146 318 P CA 2.035 65.356 63.100 0.369 0.000 0.813 318 P CB 0.011 31.993 31.700 0.471 0.000 0.778 319 S N -1.791 114.056 115.700 0.245 0.000 2.442 319 S HA -0.093 4.376 4.470 -0.002 0.000 0.236 319 S C 1.528 176.285 174.600 0.262 0.000 1.007 319 S CA 0.981 59.300 58.200 0.197 0.000 0.965 319 S CB -0.923 62.319 63.200 0.069 0.000 0.773 319 S HN 0.111 nan 8.310 nan 0.000 0.504 320 N N 0.913 119.710 118.700 0.163 0.000 2.251 320 N HA 0.380 5.119 4.740 -0.002 0.000 0.217 320 N C -0.095 175.411 175.510 -0.007 0.000 1.124 320 N CA -0.051 53.047 53.050 0.080 0.000 0.843 320 N CB 0.147 38.670 38.487 0.060 0.000 1.024 320 N HN 0.443 nan 8.380 nan 0.000 0.501 321 L N -0.657 120.527 121.223 -0.065 0.000 2.475 321 L HA 0.236 4.575 4.340 -0.002 0.000 0.250 321 L C 1.801 178.442 176.870 -0.381 0.000 1.224 321 L CA 0.525 55.215 54.840 -0.250 0.000 0.821 321 L CB 0.154 42.008 42.059 -0.340 0.000 1.141 321 L HN 0.271 nan 8.230 nan 0.000 0.494 322 G N 0.108 108.584 108.800 -0.540 0.000 4.163 322 G HA2 -0.400 3.559 3.960 -0.002 0.000 0.300 322 G HA3 -0.400 3.559 3.960 -0.002 0.000 0.300 322 G C 0.825 175.404 174.900 -0.535 0.000 1.488 322 G CA 0.687 45.187 45.100 -1.001 0.000 1.052 322 G HN 0.765 nan 8.290 nan 0.000 0.687 323 T N -1.010 113.427 114.554 -0.195 0.000 3.040 323 T HA 0.436 4.785 4.350 -0.002 0.000 0.252 323 T C 2.677 177.449 174.700 0.120 0.000 1.064 323 T CA 1.745 63.938 62.100 0.155 0.000 1.110 323 T CB 0.175 69.167 68.868 0.206 0.000 0.921 323 T HN 2.636 nan 8.240 nan 0.000 0.480 324 G N 1.609 110.423 108.800 0.024 0.000 2.233 324 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.270 324 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.270 324 G C -0.077 174.854 174.900 0.052 0.000 1.011 324 G CA 0.606 45.723 45.100 0.029 0.000 0.762 324 G HN 0.800 nan 8.290 nan 0.000 0.511 325 L N -0.242 121.020 121.223 0.064 0.000 2.275 325 L HA 0.750 5.089 4.340 -0.002 0.000 0.288 325 L C 0.494 177.364 176.870 0.000 0.000 1.046 325 L CA -1.052 53.820 54.840 0.053 0.000 0.805 325 L CB 0.914 43.024 42.059 0.084 0.000 1.193 325 L HN 0.169 nan 8.230 nan 0.000 0.426 326 R N 4.727 125.207 120.500 -0.033 0.000 2.358 326 R HA 0.644 4.982 4.340 -0.002 0.000 0.309 326 R C -1.190 175.058 176.300 -0.087 0.000 1.026 326 R CA -0.415 55.660 56.100 -0.042 0.000 0.909 326 R CB 1.350 31.640 30.300 -0.017 0.000 1.153 326 R HN 0.738 nan 8.270 nan 0.000 0.515 327 A N 2.542 125.303 122.820 -0.099 0.000 2.292 327 A HA 0.831 5.150 4.320 -0.002 0.000 0.319 327 A C -0.300 177.255 177.584 -0.049 0.000 1.206 327 A CA -0.268 51.700 52.037 -0.114 0.000 0.835 327 A CB 1.521 20.420 19.000 -0.167 0.000 1.164 327 A HN 0.839 nan 8.150 nan 0.000 0.505 328 G N -0.458 108.329 108.800 -0.022 0.000 2.506 328 G HA2 0.674 4.633 3.960 -0.002 0.000 0.292 328 G HA3 0.674 4.633 3.960 -0.002 0.000 0.292 328 G C -1.061 173.844 174.900 0.010 0.000 1.425 328 G CA 0.208 45.308 45.100 -0.001 0.000 0.788 328 G HN 1.958 nan 8.290 nan 0.000 0.490 329 V N -2.748 117.168 119.914 0.004 0.000 2.962 329 V HA 0.713 4.831 4.120 -0.002 0.000 0.313 329 V C -0.745 175.425 176.094 0.127 0.000 1.099 329 V CA -1.126 61.179 62.300 0.007 0.000 0.971 329 V CB 1.712 33.455 31.823 -0.133 0.000 1.028 329 V HN 0.878 nan 8.190 nan 0.000 0.430 330 H N 1.126 120.175 119.070 -0.034 0.000 2.594 330 H HA 0.711 5.266 4.556 -0.002 0.000 0.304 330 H C -0.898 174.431 175.328 0.001 0.000 1.068 330 H CA -0.425 55.607 56.048 -0.026 0.000 1.308 330 H CB 1.957 31.678 29.762 -0.068 0.000 1.409 330 H HN 0.642 nan 8.280 nan 0.000 0.460 331 V N 5.524 125.515 119.914 0.128 0.000 2.525 331 V HA 0.231 4.349 4.120 -0.002 0.000 0.299 331 V C -0.480 175.686 176.094 0.120 0.000 1.034 331 V CA -0.857 61.500 62.300 0.095 0.000 0.863 331 V CB 1.640 33.479 31.823 0.027 0.000 0.999 331 V HN 0.752 nan 8.190 nan 0.000 0.423 332 R N 6.825 127.402 120.500 0.128 0.000 2.309 332 R HA 0.422 4.761 4.340 -0.002 0.000 0.331 332 R C -0.001 176.380 176.300 0.135 0.000 1.116 332 R CA 0.060 56.236 56.100 0.126 0.000 0.970 332 R CB 0.052 30.410 30.300 0.097 0.000 1.024 332 R HN 0.802 nan 8.270 nan 0.000 0.472 333 I N 2.841 123.455 120.570 0.072 0.000 2.925 333 I HA 0.347 4.516 4.170 -0.002 0.000 0.296 333 I C -2.175 173.871 176.117 -0.118 0.000 1.413 333 I CA -2.148 59.109 61.300 -0.071 0.000 0.932 333 I CB 1.615 39.467 38.000 -0.246 0.000 1.873 333 I HN 0.370 nan 8.210 nan 0.000 0.619 334 P HA -0.139 nan 4.420 nan 0.000 0.218 334 P C 1.099 178.341 177.300 -0.096 0.000 1.148 334 P CA 1.540 64.623 63.100 -0.029 0.000 0.822 334 P CB 0.355 32.057 31.700 0.003 0.000 0.784 335 K N -1.030 119.298 120.400 -0.119 0.000 2.168 335 K HA 0.058 4.377 4.320 -0.002 0.000 0.201 335 K C 2.169 178.630 176.600 -0.231 0.000 1.049 335 K CA 0.216 56.422 56.287 -0.136 0.000 0.974 335 K CB -0.725 31.721 32.500 -0.090 0.000 0.792 335 K HN -0.028 nan 8.250 nan 0.000 0.463 336 L N 1.951 122.979 121.223 -0.325 0.000 2.127 336 L HA -0.187 4.151 4.340 -0.002 0.000 0.211 336 L C 2.281 178.634 176.870 -0.861 0.000 1.089 336 L CA 1.783 56.333 54.840 -0.484 0.000 0.757 336 L CB -0.469 41.287 42.059 -0.504 0.000 0.899 336 L HN 0.202 nan 8.230 nan 0.000 0.434 337 S N -1.000 114.141 115.700 -0.933 0.000 2.423 337 S HA -0.134 4.335 4.470 -0.002 0.000 0.231 337 S C 2.135 176.526 174.600 -0.349 0.000 1.014 337 S CA 1.155 58.757 58.200 -0.997 0.000 0.965 337 S CB -0.618 62.135 63.200 -0.744 0.000 0.785 337 S HN 0.494 nan 8.310 nan 0.000 0.495 338 K N 1.155 121.424 120.400 -0.219 0.000 2.314 338 K HA 0.151 4.470 4.320 -0.002 0.000 0.198 338 K C 0.759 177.323 176.600 -0.060 0.000 1.045 338 K CA 0.810 57.049 56.287 -0.081 0.000 0.988 338 K CB -0.861 31.605 32.500 -0.056 0.000 0.783 338 K HN 0.619 nan 8.250 nan 0.000 0.484 339 D N 0.748 121.088 120.400 -0.101 0.000 2.455 339 D HA 0.008 4.647 4.640 -0.002 0.000 0.241 339 D C -1.463 174.852 176.300 0.026 0.000 1.138 339 D CA -1.510 52.465 54.000 -0.043 0.000 0.877 339 D CB 1.662 42.423 40.800 -0.065 0.000 1.187 339 D HN 0.098 nan 8.370 nan 0.000 0.451 340 P HA -0.057 nan 4.420 nan 0.000 0.223 340 P C 0.701 178.035 177.300 0.057 0.000 1.151 340 P CA 0.690 63.816 63.100 0.042 0.000 0.787 340 P CB 0.294 32.008 31.700 0.023 0.000 0.788 341 R N -1.691 118.846 120.500 0.063 0.000 2.320 341 R HA 0.166 4.505 4.340 -0.002 0.000 0.211 341 R C 1.993 178.364 176.300 0.119 0.000 0.931 341 R CA -0.122 56.018 56.100 0.066 0.000 1.071 341 R CB -0.735 29.596 30.300 0.052 0.000 1.025 341 R HN 0.221 nan 8.270 nan 0.000 0.495 342 F N 0.972 120.893 119.950 -0.049 0.000 2.075 342 F HA -0.274 4.252 4.527 -0.002 0.000 0.297 342 F C 2.076 177.838 175.800 -0.065 0.000 1.113 342 F CA 1.281 59.238 58.000 -0.072 0.000 1.218 342 F CB 0.112 39.045 39.000 -0.112 0.000 0.984 342 F HN -0.020 nan 8.300 nan 0.000 0.472 343 S N 0.248 115.850 115.700 -0.163 0.000 2.374 343 S HA -0.298 4.171 4.470 -0.002 0.000 0.227 343 S C 1.794 176.288 174.600 -0.176 0.000 1.037 343 S CA 1.901 59.950 58.200 -0.251 0.000 1.024 343 S CB -0.412 62.714 63.200 -0.123 0.000 0.861 343 S HN 0.225 nan 8.310 nan 0.000 0.456 344 K N 1.278 121.626 120.400 -0.086 0.000 2.155 344 K HA 0.140 4.459 4.320 -0.002 0.000 0.203 344 K C 1.707 178.262 176.600 -0.075 0.000 1.052 344 K CA 0.983 57.229 56.287 -0.068 0.000 0.948 344 K CB -0.421 32.060 32.500 -0.032 0.000 0.728 344 K HN 0.371 nan 8.250 nan 0.000 0.448 345 I N 0.275 120.816 120.570 -0.049 0.000 2.202 345 I HA -0.267 3.902 4.170 -0.002 0.000 0.242 345 I C 2.039 178.092 176.117 -0.105 0.000 1.091 345 I CA 0.963 62.239 61.300 -0.040 0.000 1.368 345 I CB -0.243 37.808 38.000 0.086 0.000 1.058 345 I HN 0.092 nan 8.210 nan 0.000 0.410 346 L N 0.446 121.563 121.223 -0.178 0.000 2.013 346 L HA -0.274 4.064 4.340 -0.002 0.000 0.212 346 L C 2.691 179.462 176.870 -0.165 0.000 1.073 346 L CA 1.863 56.569 54.840 -0.223 0.000 0.753 346 L CB -0.719 41.101 42.059 -0.398 0.000 0.890 346 L HN 0.389 nan 8.230 nan 0.000 0.432 347 E N 0.438 120.545 120.200 -0.154 0.000 2.051 347 E HA -0.247 4.101 4.350 -0.002 0.000 0.192 347 E C 1.865 178.399 176.600 -0.110 0.000 0.991 347 E CA 1.611 57.939 56.400 -0.120 0.000 0.799 347 E CB 0.056 29.694 29.700 -0.103 0.000 0.748 347 E HN 0.439 nan 8.360 nan 0.000 0.449 348 N N 0.532 119.164 118.700 -0.114 0.000 2.166 348 N HA -0.121 4.618 4.740 -0.002 0.000 0.186 348 N C 1.753 177.181 175.510 -0.136 0.000 1.019 348 N CA 0.875 53.854 53.050 -0.119 0.000 0.856 348 N CB -0.187 38.224 38.487 -0.127 0.000 0.993 348 N HN 0.246 nan 8.380 nan 0.000 0.426 349 L N 0.365 121.499 121.223 -0.149 0.000 2.552 349 L HA 0.167 4.505 4.340 -0.002 0.000 0.227 349 L C 0.018 176.830 176.870 -0.098 0.000 1.146 349 L CA 0.121 54.878 54.840 -0.138 0.000 0.858 349 L CB -0.140 41.836 42.059 -0.138 0.000 0.969 349 L HN 0.125 nan 8.230 nan 0.000 0.451 350 R N 0.039 120.481 120.500 -0.097 0.000 3.332 350 R HA -0.153 4.186 4.340 -0.002 0.000 0.263 350 R C -0.712 175.546 176.300 -0.070 0.000 1.053 350 R CA 0.355 56.406 56.100 -0.082 0.000 0.705 350 R CB -2.471 27.785 30.300 -0.074 0.000 1.166 350 R HN 0.314 nan 8.270 nan 0.000 0.427 351 L N 0.364 121.536 121.223 -0.084 0.000 2.303 351 L HA 0.510 4.848 4.340 -0.002 0.000 0.266 351 L C 0.642 177.454 176.870 -0.095 0.000 1.011 351 L CA -0.973 53.821 54.840 -0.076 0.000 0.818 351 L CB 1.875 43.889 42.059 -0.075 0.000 1.326 351 L HN 0.195 nan 8.230 nan 0.000 0.435 352 Q N 1.045 120.800 119.800 -0.075 0.000 2.528 352 Q HA 0.679 5.018 4.340 -0.002 0.000 0.289 352 Q C -1.731 174.236 176.000 -0.055 0.000 1.091 352 Q CA -1.084 54.672 55.803 -0.079 0.000 0.797 352 Q CB 2.978 31.690 28.738 -0.043 0.000 1.466 352 Q HN 0.627 nan 8.270 nan 0.000 0.436 353 K N 0.133 120.510 120.400 -0.039 0.000 2.433 353 K HA 0.815 5.134 4.320 -0.002 0.000 0.252 353 K C -1.122 175.529 176.600 0.085 0.000 1.015 353 K CA -1.034 55.291 56.287 0.062 0.000 0.860 353 K CB 2.963 35.528 32.500 0.109 0.000 1.359 353 K HN 0.780 nan 8.250 nan 0.000 0.452 354 R N -0.041 120.533 120.500 0.124 0.000 2.728 354 R HA 0.360 4.699 4.340 -0.002 0.000 0.274 354 R C -0.917 175.376 176.300 -0.012 0.000 1.032 354 R CA -0.629 55.504 56.100 0.055 0.000 0.866 354 R CB 1.597 31.930 30.300 0.054 0.000 1.263 354 R HN 0.922 nan 8.270 nan 0.000 0.475 355 G N -0.184 108.575 108.800 -0.068 0.000 2.616 355 G HA2 0.195 4.154 3.960 -0.002 0.000 0.268 355 G HA3 0.195 4.154 3.960 -0.002 0.000 0.268 355 G C 0.537 175.328 174.900 -0.182 0.000 1.213 355 G CA -0.047 44.948 45.100 -0.175 0.000 0.926 355 G HN 0.610 nan 8.290 nan 0.000 0.523 356 T N 0.093 114.485 114.554 -0.271 0.000 2.881 356 T HA -0.051 4.298 4.350 -0.002 0.000 0.270 356 T C 2.111 176.786 174.700 -0.041 0.000 1.068 356 T CA 1.396 63.278 62.100 -0.363 0.000 1.131 356 T CB -0.050 68.643 68.868 -0.292 0.000 0.871 356 T HN 0.608 nan 8.240 nan 0.000 0.479 357 G N 0.051 108.880 108.800 0.049 0.000 3.189 357 G HA2 0.522 4.481 3.960 -0.002 0.000 0.225 357 G HA3 0.522 4.481 3.960 -0.002 0.000 0.225 357 G C 0.639 175.627 174.900 0.146 0.000 1.159 357 G CA 0.133 45.332 45.100 0.166 0.000 0.763 357 G HN 0.830 nan 8.290 nan 0.000 0.549 358 G N -1.033 107.832 108.800 0.109 0.000 2.342 358 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.220 358 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.220 358 G C 0.812 175.754 174.900 0.069 0.000 1.243 358 G CA 0.155 45.323 45.100 0.114 0.000 1.083 358 G HN 0.836 nan 8.290 nan 0.000 0.500 359 V N 0.355 120.314 119.914 0.075 0.000 2.219 359 V HA -0.033 4.086 4.120 -0.002 0.000 0.248 359 V C 1.171 177.283 176.094 0.030 0.000 1.053 359 V CA 3.180 65.512 62.300 0.052 0.000 1.009 359 V CB -0.439 31.419 31.823 0.058 0.000 0.636 359 V HN 0.630 nan 8.190 nan 0.000 0.445 360 D N 1.281 121.697 120.400 0.026 0.000 3.133 360 D HA 0.323 4.962 4.640 -0.002 0.000 0.288 360 D C 0.186 176.487 176.300 0.002 0.000 1.346 360 D CA 0.605 54.611 54.000 0.010 0.000 0.934 360 D CB 0.290 41.094 40.800 0.007 0.000 1.042 360 D HN 0.814 nan 8.370 nan 0.000 0.506 361 T N -3.327 111.222 114.554 -0.007 0.000 2.838 361 T HA 0.801 5.150 4.350 -0.002 0.000 0.292 361 T C -0.228 174.437 174.700 -0.058 0.000 1.113 361 T CA -0.952 61.133 62.100 -0.024 0.000 1.008 361 T CB 2.085 70.946 68.868 -0.012 0.000 1.259 361 T HN -0.008 nan 8.240 nan 0.000 0.520 362 A N 0.316 123.089 122.820 -0.077 0.000 2.282 362 A HA 0.820 5.139 4.320 -0.002 0.000 0.319 362 A C 0.588 178.045 177.584 -0.212 0.000 1.121 362 A CA -0.591 51.374 52.037 -0.120 0.000 0.836 362 A CB 0.198 19.147 19.000 -0.084 0.000 1.146 362 A HN 1.573 nan 8.150 nan 0.000 0.494 363 A N 1.502 124.120 122.820 -0.338 0.000 2.805 363 A HA 0.494 4.813 4.320 -0.002 0.000 0.301 363 A C -0.023 177.385 177.584 -0.293 0.000 1.557 363 A CA -0.245 51.467 52.037 -0.541 0.000 1.254 363 A CB -1.005 17.253 19.000 -1.237 0.000 1.114 363 A HN 0.820 nan 8.150 nan 0.000 0.553 364 V N 2.320 122.110 119.914 -0.208 0.000 2.479 364 V HA 0.341 4.459 4.120 -0.002 0.000 0.281 364 V C 1.308 177.346 176.094 -0.094 0.000 1.031 364 V CA 1.022 63.252 62.300 -0.117 0.000 1.038 364 V CB 0.070 31.845 31.823 -0.081 0.000 0.981 364 V HN 1.882 nan 8.190 nan 0.000 0.478 365 A N 4.660 127.446 122.820 -0.056 0.000 2.872 365 A HA -0.195 4.124 4.320 -0.002 0.000 0.273 365 A C 0.829 178.406 177.584 -0.011 0.000 1.442 365 A CA 0.735 52.756 52.037 -0.027 0.000 0.801 365 A CB -1.883 17.104 19.000 -0.022 0.000 1.031 365 A HN 1.143 nan 8.150 nan 0.000 0.582 366 D N -3.480 116.914 120.400 -0.010 0.000 3.012 366 D HA -0.183 4.455 4.640 -0.002 0.000 0.222 366 D C 0.124 176.503 176.300 0.130 0.000 1.167 366 D CA 1.350 55.408 54.000 0.096 0.000 0.854 366 D CB -1.855 39.011 40.800 0.110 0.000 1.107 366 D HN 1.409 nan 8.370 nan 0.000 0.421 367 V N 1.101 120.993 119.914 -0.038 0.000 2.368 367 V HA 0.290 4.409 4.120 -0.002 0.000 0.266 367 V C -0.403 175.571 176.094 -0.199 0.000 1.045 367 V CA -0.370 61.896 62.300 -0.058 0.000 0.899 367 V CB 0.325 32.072 31.823 -0.126 0.000 1.006 367 V HN 0.042 nan 8.190 nan 0.000 0.470 368 Y N 4.226 124.467 120.300 -0.099 0.000 2.342 368 Y HA 0.397 4.946 4.550 -0.002 0.000 0.334 368 Y C 0.461 176.328 175.900 -0.055 0.000 1.067 368 Y CA -0.578 57.488 58.100 -0.056 0.000 1.128 368 Y CB 1.511 40.011 38.460 0.067 0.000 1.200 368 Y HN 0.608 nan 8.280 nan 0.000 0.464 369 D N 4.252 124.688 120.400 0.061 0.000 2.393 369 D HA 0.165 4.803 4.640 -0.002 0.000 0.232 369 D C -0.894 175.499 176.300 0.155 0.000 1.192 369 D CA 0.060 54.164 54.000 0.173 0.000 0.882 369 D CB 0.220 41.111 40.800 0.152 0.000 1.038 369 D HN 0.266 nan 8.370 nan 0.000 0.499 370 I N 2.877 123.526 120.570 0.131 0.000 2.404 370 I HA 0.326 4.495 4.170 -0.002 0.000 0.293 370 I C 0.442 176.574 176.117 0.026 0.000 0.992 370 I CA -0.585 60.759 61.300 0.074 0.000 1.149 370 I CB 1.094 39.132 38.000 0.063 0.000 1.315 370 I HN 0.417 nan 8.210 nan 0.000 0.446 371 S N 4.949 120.653 115.700 0.007 0.000 2.625 371 S HA 0.478 4.947 4.470 -0.002 0.000 0.271 371 S C -0.840 173.748 174.600 -0.020 0.000 1.161 371 S CA -1.090 57.106 58.200 -0.007 0.000 0.820 371 S CB 1.999 65.199 63.200 -0.001 0.000 1.137 371 S HN 0.626 nan 8.310 nan 0.000 0.470 372 N N 0.620 119.305 118.700 -0.025 0.000 2.441 372 N HA 0.065 4.804 4.740 -0.002 0.000 0.251 372 N C 0.553 176.052 175.510 -0.018 0.000 1.242 372 N CA -0.366 52.668 53.050 -0.027 0.000 0.898 372 N CB 0.794 39.262 38.487 -0.031 0.000 1.100 372 N HN 0.765 nan 8.380 nan 0.000 0.443 373 I N -0.304 120.253 120.570 -0.022 0.000 2.867 373 I HA -0.022 4.147 4.170 -0.002 0.000 0.265 373 I C -0.066 176.061 176.117 0.017 0.000 1.162 373 I CA 0.189 61.481 61.300 -0.013 0.000 1.471 373 I CB 0.101 38.080 38.000 -0.034 0.000 1.123 373 I HN 0.439 nan 8.210 nan 0.000 0.440 374 D N 0.950 121.360 120.400 0.018 0.000 2.339 374 D HA 0.154 4.793 4.640 -0.002 0.000 0.245 374 D C 0.747 177.087 176.300 0.066 0.000 1.115 374 D CA 0.033 54.065 54.000 0.053 0.000 0.917 374 D CB 1.151 41.969 40.800 0.031 0.000 1.192 374 D HN 0.168 nan 8.370 nan 0.000 0.428 375 R N 0.551 121.099 120.500 0.080 0.000 2.562 375 R HA 0.319 4.658 4.340 -0.002 0.000 0.191 375 R C 0.366 176.597 176.300 -0.115 0.000 0.835 375 R CA -0.140 55.967 56.100 0.012 0.000 1.036 375 R CB 0.687 31.028 30.300 0.068 0.000 1.437 375 R HN 0.426 nan 8.270 nan 0.000 0.654 376 I N -0.705 119.719 120.570 -0.243 0.000 2.740 376 I HA 0.438 4.607 4.170 -0.002 0.000 0.303 376 I C 0.404 176.428 176.117 -0.155 0.000 1.044 376 I CA 0.327 61.367 61.300 -0.433 0.000 1.064 376 I CB 2.146 39.554 38.000 -0.986 0.000 1.249 376 I HN 0.495 nan 8.210 nan 0.000 0.433 377 G N 4.497 113.290 108.800 -0.011 0.000 2.195 377 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.246 377 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.246 377 G C 0.191 175.241 174.900 0.249 0.000 0.984 377 G CA -0.116 45.108 45.100 0.207 0.000 0.633 377 G HN 0.603 nan 8.290 nan 0.000 0.525 378 R N 0.183 120.798 120.500 0.192 0.000 2.725 378 R HA 0.609 4.948 4.340 -0.002 0.000 0.277 378 R C 0.441 176.809 176.300 0.113 0.000 0.987 378 R CA 0.005 56.179 56.100 0.123 0.000 0.901 378 R CB 1.756 32.129 30.300 0.122 0.000 1.207 378 R HN 0.432 nan 8.270 nan 0.000 0.463 379 S N 0.547 116.277 115.700 0.049 0.000 2.634 379 S HA 0.105 4.574 4.470 -0.002 0.000 0.261 379 S C 0.725 175.414 174.600 0.147 0.000 1.271 379 S CA -0.495 57.755 58.200 0.084 0.000 0.985 379 S CB 1.142 64.375 63.200 0.054 0.000 0.968 379 S HN 0.600 nan 8.310 nan 0.000 0.568 380 E N 0.428 120.766 120.200 0.230 0.000 2.077 380 E HA -0.065 4.284 4.350 -0.002 0.000 0.193 380 E C 2.006 178.647 176.600 0.069 0.000 0.989 380 E CA 1.250 57.796 56.400 0.243 0.000 0.800 380 E CB -0.726 29.272 29.700 0.498 0.000 0.746 380 E HN 0.471 nan 8.360 nan 0.000 0.452 381 V N 1.241 121.264 119.914 0.183 0.000 2.287 381 V HA -0.314 3.805 4.120 -0.002 0.000 0.248 381 V C 2.011 178.074 176.094 -0.052 0.000 1.053 381 V CA 2.175 64.514 62.300 0.065 0.000 1.027 381 V CB -0.502 31.436 31.823 0.193 0.000 0.646 381 V HN 0.287 nan 8.190 nan 0.000 0.447 382 E N -0.176 120.028 120.200 0.006 0.000 2.110 382 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 382 E C 2.223 178.801 176.600 -0.037 0.000 0.988 382 E CA 1.266 57.664 56.400 -0.003 0.000 0.804 382 E CB -0.198 29.519 29.700 0.030 0.000 0.745 382 E HN 0.516 nan 8.360 nan 0.000 0.458 383 L N 0.336 121.530 121.223 -0.047 0.000 2.093 383 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 383 L C 2.402 179.188 176.870 -0.140 0.000 1.085 383 L CA 0.627 55.427 54.840 -0.067 0.000 0.755 383 L CB -0.248 41.787 42.059 -0.040 0.000 0.904 383 L HN 0.059 nan 8.230 nan 0.000 0.435 384 V N -0.624 119.121 119.914 -0.281 0.000 2.548 384 V HA -0.255 3.864 4.120 -0.002 0.000 0.249 384 V C 2.377 178.347 176.094 -0.207 0.000 1.055 384 V CA 1.466 63.539 62.300 -0.380 0.000 1.065 384 V CB -0.374 30.900 31.823 -0.916 0.000 0.681 384 V HN 0.408 nan 8.190 nan 0.000 0.462 385 Q N 0.306 120.013 119.800 -0.156 0.000 2.119 385 Q HA -0.126 4.212 4.340 -0.002 0.000 0.201 385 Q C 1.981 177.966 176.000 -0.025 0.000 0.972 385 Q CA 1.820 57.583 55.803 -0.067 0.000 0.847 385 Q CB -0.417 28.299 28.738 -0.038 0.000 0.903 385 Q HN 0.624 nan 8.270 nan 0.000 0.433 386 I N -0.781 119.769 120.570 -0.034 0.000 2.208 386 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 386 I C 1.895 178.014 176.117 0.003 0.000 1.097 386 I CA 0.971 62.261 61.300 -0.018 0.000 1.363 386 I CB -0.162 37.820 38.000 -0.029 0.000 1.051 386 I HN 0.087 nan 8.210 nan 0.000 0.413 387 V N 0.795 120.709 119.914 0.001 0.000 2.427 387 V HA -0.251 3.867 4.120 -0.002 0.000 0.248 387 V C 2.217 178.417 176.094 0.175 0.000 1.051 387 V CA 1.629 63.958 62.300 0.049 0.000 1.048 387 V CB -0.310 31.529 31.823 0.027 0.000 0.666 387 V HN 0.315 nan 8.190 nan 0.000 0.456 388 I N 0.193 120.871 120.570 0.180 0.000 2.142 388 I HA -0.220 3.949 4.170 -0.002 0.000 0.240 388 I C 2.340 178.616 176.117 0.265 0.000 1.078 388 I CA 1.717 63.189 61.300 0.286 0.000 1.343 388 I CB -0.488 37.540 38.000 0.045 0.000 1.046 388 I HN 0.302 nan 8.210 nan 0.000 0.405 389 D N 0.891 121.371 120.400 0.135 0.000 2.123 389 D HA -0.149 4.490 4.640 -0.002 0.000 0.196 389 D C 2.143 178.528 176.300 0.142 0.000 0.992 389 D CA 1.656 55.729 54.000 0.121 0.000 0.833 389 D CB -0.654 40.185 40.800 0.065 0.000 0.954 389 D HN 0.421 nan 8.370 nan 0.000 0.455 390 G N 0.413 109.271 108.800 0.097 0.000 2.394 390 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.215 390 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.215 390 G C 1.835 176.790 174.900 0.092 0.000 1.165 390 G CA 0.499 45.642 45.100 0.072 0.000 0.784 390 G HN 0.238 nan 8.290 nan 0.000 0.535 391 V N 1.349 121.287 119.914 0.040 0.000 2.548 391 V HA -0.138 3.981 4.120 -0.002 0.000 0.249 391 V C 2.619 178.692 176.094 -0.035 0.000 1.055 391 V CA 1.539 63.770 62.300 -0.115 0.000 1.065 391 V CB -0.400 31.099 31.823 -0.540 0.000 0.681 391 V HN 0.277 nan 8.190 nan 0.000 0.462 392 N N -0.492 118.302 118.700 0.157 0.000 2.149 392 N HA -0.206 4.533 4.740 -0.002 0.000 0.188 392 N C 1.727 177.283 175.510 0.076 0.000 1.019 392 N CA 1.618 54.769 53.050 0.168 0.000 0.857 392 N CB -0.391 38.225 38.487 0.215 0.000 0.997 392 N HN 0.622 nan 8.380 nan 0.000 0.426 393 Y N 1.438 121.740 120.300 0.004 0.000 2.200 393 Y HA -0.005 4.544 4.550 -0.002 0.000 0.290 393 Y C 2.191 178.063 175.900 -0.047 0.000 1.137 393 Y CA 1.147 59.237 58.100 -0.017 0.000 1.163 393 Y CB -0.204 38.252 38.460 -0.007 0.000 0.988 393 Y HN -0.017 nan 8.280 nan 0.000 0.518 394 L N -1.442 119.859 121.223 0.130 0.000 2.046 394 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 394 L C 2.254 179.041 176.870 -0.138 0.000 1.077 394 L CA 1.085 55.944 54.840 0.032 0.000 0.747 394 L CB -0.879 41.203 42.059 0.040 0.000 0.896 394 L HN 0.100 nan 8.230 nan 0.000 0.432 395 V N -0.087 119.722 119.914 -0.175 0.000 2.358 395 V HA -0.317 3.802 4.120 -0.002 0.000 0.246 395 V C 2.433 178.298 176.094 -0.381 0.000 1.047 395 V CA 2.042 64.142 62.300 -0.333 0.000 1.035 395 V CB -0.403 31.291 31.823 -0.215 0.000 0.658 395 V HN 0.558 nan 8.190 nan 0.000 0.452 396 D N -1.277 118.962 120.400 -0.267 0.000 2.104 396 D HA -0.250 4.389 4.640 -0.002 0.000 0.194 396 D C 2.135 178.255 176.300 -0.300 0.000 0.994 396 D CA 1.990 55.822 54.000 -0.279 0.000 0.830 396 D CB -0.496 40.110 40.800 -0.323 0.000 0.959 396 D HN 0.638 nan 8.370 nan 0.000 0.452 397 C N 0.040 119.154 119.300 -0.311 0.000 2.425 397 C HA 0.036 4.495 4.460 -0.002 0.000 0.277 397 C C 2.591 177.455 174.990 -0.211 0.000 1.280 397 C CA 1.233 60.111 59.018 -0.232 0.000 1.744 397 C CB -1.259 26.398 27.740 -0.138 0.000 1.989 397 C HN 0.598 nan 8.230 nan 0.000 0.491 398 E N 1.048 121.084 120.200 -0.273 0.000 2.112 398 E HA -0.105 4.244 4.350 -0.002 0.000 0.190 398 E C 2.102 178.544 176.600 -0.264 0.000 0.979 398 E CA 1.276 57.507 56.400 -0.282 0.000 0.814 398 E CB -0.112 29.367 29.700 -0.368 0.000 0.762 398 E HN 0.490 nan 8.360 nan 0.000 0.460 399 K N 0.414 120.609 120.400 -0.341 0.000 2.001 399 K HA -0.059 4.259 4.320 -0.002 0.000 0.208 399 K C 0.916 177.449 176.600 -0.111 0.000 1.048 399 K CA 0.924 57.095 56.287 -0.195 0.000 0.932 399 K CB -0.076 32.313 32.500 -0.184 0.000 0.715 399 K HN -0.012 nan 8.250 nan 0.000 0.437 408 K N 2.819 123.262 120.400 0.072 0.000 2.130 408 K HA 0.621 4.940 4.320 -0.002 0.000 0.268 408 K C -0.788 175.917 176.600 0.175 0.000 0.983 408 K CA -0.879 55.474 56.287 0.109 0.000 0.893 408 K CB 2.468 35.038 32.500 0.117 0.000 1.066 408 K HN 0.413 nan 8.250 nan 0.000 0.450 409 V N 5.912 125.883 119.914 0.096 0.000 2.439 409 V HA 0.066 4.185 4.120 -0.002 0.000 0.271 409 V C -1.612 174.484 176.094 0.003 0.000 1.040 409 V CA -1.281 61.052 62.300 0.056 0.000 1.002 409 V CB 0.047 31.881 31.823 0.020 0.000 1.000 409 V HN 0.734 nan 8.190 nan 0.000 0.477 410 P HA 0.258 nan 4.420 nan 0.000 0.272 410 P C -2.680 174.536 177.300 -0.139 0.000 1.230 410 P CA -1.617 61.358 63.100 -0.208 0.000 0.788 410 P CB -0.001 31.320 31.700 -0.631 0.000 0.949 411 P HA 0.157 nan 4.420 nan 0.000 0.271 411 P C -2.340 174.904 177.300 -0.094 0.000 1.216 411 P CA -1.527 61.528 63.100 -0.074 0.000 0.776 411 P CB -1.067 30.605 31.700 -0.047 0.000 0.881 412 P HA 0.049 nan 4.420 nan 0.000 0.263 412 P C 0.254 177.510 177.300 -0.073 0.000 1.195 412 P CA 0.380 63.431 63.100 -0.081 0.000 0.762 412 P CB 0.381 32.041 31.700 -0.067 0.000 0.799 413 L N 5.562 126.736 121.223 -0.082 0.000 2.482 413 L HA 0.128 4.466 4.340 -0.002 0.000 0.273 413 L C -1.335 175.500 176.870 -0.059 0.000 1.228 413 L CA -1.631 53.171 54.840 -0.064 0.000 0.827 413 L CB -0.785 41.235 42.059 -0.066 0.000 1.099 413 L HN 0.291 nan 8.230 nan 0.000 0.494 414 P HA -0.058 nan 4.420 nan 0.000 0.267 414 P C -0.053 177.196 177.300 -0.086 0.000 1.200 414 P CA -0.090 62.990 63.100 -0.034 0.000 0.772 414 P CB 0.631 32.337 31.700 0.010 0.000 0.855 415 Q N 1.039 120.754 119.800 -0.142 0.000 2.096 415 Q HA -0.117 4.221 4.340 -0.002 0.000 0.204 415 Q C -0.072 175.560 176.000 -0.614 0.000 0.982 415 Q CA 1.437 57.016 55.803 -0.375 0.000 0.850 415 Q CB -0.015 28.485 28.738 -0.397 0.000 0.901 415 Q HN 0.477 nan 8.270 nan 0.000 0.422 416 F N 0.000 119.977 119.950 0.045 0.000 2.286 416 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 416 F CA 0.000 58.033 58.000 0.055 0.000 1.383 416 F CB 0.000 39.045 39.000 0.076 0.000 1.145 416 F HN 0.000 nan 8.300 nan 0.000 0.574