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 3eut_1_A DATA FIRST_RESID 10 DATA SEQUENCE LGLSITGLGV QYPPYSLGPD AIDILSKRYH PESPAMKKVL AINRYTGIDQ DATA SEQUENCE RSSIGNPDHP LVNKPNPPTV KELHEVFMSD GVPLAVEASR KAMAEARLVP DATA SEQUENCE AQITHMVSTT CTDSANPGYD HYVAKELGLS DRLEKVLLHG IGXSGGLAAL DATA SEQUENCE RTAANLCLGH TARGKPARIL VLALEVSTTM VRSELESIDA LQETRIGIAL DATA SEQUENCE FSDCASAVIL SNGIGEAPGK PAIYDLLGWE NRVIPDSEHD LGFDVDPMGW DATA SEQUENCE KVVLSPRVPV LAKASLQPTY ADLLSSLQDQ LPSSYQKPAD FDWAMHPGGA DATA SEQUENCE TILSGAESAM GLTPEHMRAS YDRYINHGNS SSATIFSVLN RLREKDMDAL DATA SEQUENCE APGGKVKEYV VGCAFGPGIN VEMCMLKRR 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.906 176.870 0.059 0.000 1.165 10 L CA 0.000 54.871 54.840 0.052 0.000 0.813 10 L CB 0.000 42.108 42.059 0.082 0.000 0.961 11 G N 2.081 110.910 108.800 0.048 0.000 2.160 11 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.251 11 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.251 11 G C -0.052 174.874 174.900 0.044 0.000 1.008 11 G CA 0.523 45.647 45.100 0.041 0.000 0.724 11 G HN 0.192 nan 8.290 nan 0.000 0.514 12 L N 1.336 122.596 121.223 0.062 0.000 2.282 12 L HA 0.691 5.028 4.340 -0.005 0.000 0.288 12 L C 0.511 177.411 176.870 0.049 0.000 1.033 12 L CA -0.135 54.739 54.840 0.057 0.000 0.807 12 L CB 1.867 43.984 42.059 0.096 0.000 1.209 12 L HN 0.426 nan 8.230 nan 0.000 0.423 13 S N 2.825 118.540 115.700 0.025 0.000 2.536 13 S HA 0.633 5.100 4.470 -0.005 0.000 0.271 13 S C -0.800 173.805 174.600 0.008 0.000 1.134 13 S CA -0.858 57.358 58.200 0.027 0.000 0.897 13 S CB 1.556 64.767 63.200 0.018 0.000 1.094 13 S HN 0.419 nan 8.310 nan 0.000 0.473 14 I N 3.073 123.663 120.570 0.032 0.000 2.322 14 I HA 0.233 4.400 4.170 -0.005 0.000 0.292 14 I C 1.379 177.497 176.117 0.002 0.000 1.060 14 I CA -0.332 60.975 61.300 0.013 0.000 1.309 14 I CB 1.324 39.365 38.000 0.069 0.000 1.415 14 I HN 1.016 nan 8.210 nan 0.000 0.492 15 T N 0.946 115.483 114.554 -0.028 0.000 3.023 15 T HA 0.348 4.695 4.350 -0.005 0.000 0.253 15 T C 0.594 175.270 174.700 -0.041 0.000 1.038 15 T CA -0.166 61.913 62.100 -0.034 0.000 0.962 15 T CB 0.457 69.306 68.868 -0.031 0.000 1.018 15 T HN 0.666 nan 8.240 nan 0.000 0.521 16 G N 0.746 109.517 108.800 -0.047 0.000 2.742 16 G HA2 0.594 4.551 3.960 -0.005 0.000 0.296 16 G HA3 0.594 4.551 3.960 -0.005 0.000 0.296 16 G C -2.175 172.687 174.900 -0.064 0.000 1.436 16 G CA -0.902 44.169 45.100 -0.048 0.000 0.928 16 G HN 0.254 nan 8.290 nan 0.000 0.520 17 L N 0.272 121.467 121.223 -0.045 0.000 2.409 17 L HA 0.917 5.253 4.340 -0.005 0.000 0.262 17 L C 0.402 177.256 176.870 -0.027 0.000 0.992 17 L CA -0.495 54.313 54.840 -0.054 0.000 0.817 17 L CB 2.620 44.673 42.059 -0.009 0.000 1.350 17 L HN 0.927 nan 8.230 nan 0.000 0.411 18 G N 0.686 109.469 108.800 -0.027 0.000 2.719 18 G HA2 0.725 4.682 3.960 -0.005 0.000 0.298 18 G HA3 0.725 4.682 3.960 -0.005 0.000 0.298 18 G C -1.985 172.912 174.900 -0.005 0.000 1.411 18 G CA -0.585 44.509 45.100 -0.010 0.000 0.991 18 G HN 0.340 nan 8.290 nan 0.000 0.509 19 V N 0.857 120.762 119.914 -0.015 0.000 2.686 19 V HA 0.635 4.752 4.120 -0.005 0.000 0.306 19 V C -0.806 175.240 176.094 -0.081 0.000 1.065 19 V CA -0.761 61.497 62.300 -0.070 0.000 0.894 19 V CB 1.947 33.727 31.823 -0.072 0.000 1.004 19 V HN 0.769 nan 8.190 nan 0.000 0.424 20 Q N 3.055 122.766 119.800 -0.149 0.000 2.337 20 Q HA 0.530 4.866 4.340 -0.005 0.000 0.264 20 Q C -1.767 174.140 176.000 -0.156 0.000 1.007 20 Q CA -0.312 55.438 55.803 -0.090 0.000 0.727 20 Q CB 1.263 29.975 28.738 -0.044 0.000 1.256 20 Q HN 0.627 nan 8.270 nan 0.000 0.467 21 Y N 4.126 124.420 120.300 -0.010 0.000 2.307 21 Y HA 0.486 5.033 4.550 -0.005 0.000 0.324 21 Y C -1.658 174.258 175.900 0.026 0.000 1.238 21 Y CA -1.703 56.404 58.100 0.012 0.000 1.280 21 Y CB 0.643 39.124 38.460 0.035 0.000 1.248 21 Y HN 0.554 nan 8.280 nan 0.000 0.508 22 P HA 0.160 nan 4.420 nan 0.000 0.277 22 P C -2.304 175.067 177.300 0.119 0.000 1.271 22 P CA -1.476 61.711 63.100 0.145 0.000 0.795 22 P CB 0.640 32.432 31.700 0.153 0.000 1.101 23 P HA -0.016 nan 4.420 nan 0.000 0.223 23 P C -0.203 176.929 177.300 -0.280 0.000 1.151 23 P CA 1.320 64.310 63.100 -0.185 0.000 0.787 23 P CB -0.186 31.268 31.700 -0.410 0.000 0.788 24 Y N -1.119 119.212 120.300 0.051 0.000 2.334 24 Y HA 0.495 5.042 4.550 -0.006 0.000 0.328 24 Y C 0.819 176.731 175.900 0.020 0.000 1.130 24 Y CA -0.692 57.429 58.100 0.034 0.000 1.163 24 Y CB 1.355 39.838 38.460 0.040 0.000 1.207 24 Y HN -0.315 nan 8.280 nan 0.000 0.471 25 S N 4.359 120.139 115.700 0.133 0.000 2.707 25 S HA 0.623 5.090 4.470 -0.005 0.000 0.312 25 S C -1.369 173.253 174.600 0.037 0.000 1.116 25 S CA -0.643 57.579 58.200 0.036 0.000 1.078 25 S CB -0.043 63.129 63.200 -0.048 0.000 0.997 25 S HN 0.605 nan 8.310 nan 0.000 0.477 26 L N 4.383 125.621 121.223 0.024 0.000 2.322 26 L HA 0.646 4.982 4.340 -0.005 0.000 0.281 26 L C 1.152 178.011 176.870 -0.018 0.000 1.014 26 L CA -0.966 53.884 54.840 0.018 0.000 0.815 26 L CB 1.544 43.620 42.059 0.028 0.000 1.247 26 L HN 0.729 nan 8.230 nan 0.000 0.421 27 G N 2.047 110.837 108.800 -0.017 0.000 2.621 27 G HA2 0.298 4.255 3.960 -0.005 0.000 0.271 27 G HA3 0.298 4.255 3.960 -0.005 0.000 0.271 27 G C -1.517 173.366 174.900 -0.028 0.000 1.236 27 G CA -0.860 44.222 45.100 -0.031 0.000 0.958 27 G HN 0.507 nan 8.290 nan 0.000 0.512 28 P HA -0.095 nan 4.420 nan 0.000 0.220 28 P C 1.062 178.347 177.300 -0.025 0.000 1.148 28 P CA 1.377 64.453 63.100 -0.039 0.000 0.803 28 P CB 0.082 31.752 31.700 -0.050 0.000 0.782 29 D N 0.379 120.768 120.400 -0.017 0.000 2.350 29 D HA -0.084 4.553 4.640 -0.005 0.000 0.216 29 D C 1.701 178.002 176.300 0.002 0.000 0.968 29 D CA 0.921 54.916 54.000 -0.008 0.000 0.894 29 D CB -0.676 40.120 40.800 -0.006 0.000 0.909 29 D HN 0.114 nan 8.370 nan 0.000 0.520 30 A N 1.224 124.047 122.820 0.005 0.000 1.908 30 A HA -0.125 4.192 4.320 -0.005 0.000 0.218 30 A C 2.302 179.902 177.584 0.026 0.000 1.181 30 A CA 1.121 53.168 52.037 0.016 0.000 0.627 30 A CB -0.496 18.513 19.000 0.015 0.000 0.818 30 A HN 0.239 nan 8.150 nan 0.000 0.445 31 I N 0.547 121.129 120.570 0.020 0.000 2.252 31 I HA -0.179 3.988 4.170 -0.005 0.000 0.245 31 I C 1.743 177.881 176.117 0.036 0.000 1.102 31 I CA 1.485 62.804 61.300 0.032 0.000 1.385 31 I CB -1.594 36.415 38.000 0.015 0.000 1.064 31 I HN 0.286 nan 8.210 nan 0.000 0.414 32 D N 1.091 121.501 120.400 0.017 0.000 2.123 32 D HA -0.165 4.472 4.640 -0.005 0.000 0.196 32 D C 2.282 178.596 176.300 0.024 0.000 0.992 32 D CA 1.035 55.044 54.000 0.015 0.000 0.833 32 D CB -0.109 40.692 40.800 0.000 0.000 0.954 32 D HN 0.166 nan 8.370 nan 0.000 0.455 33 I N 0.731 121.314 120.570 0.022 0.000 2.127 33 I HA -0.215 3.951 4.170 -0.005 0.000 0.241 33 I C 2.591 178.727 176.117 0.033 0.000 1.075 33 I CA 0.929 62.239 61.300 0.017 0.000 1.334 33 I CB -1.156 36.855 38.000 0.019 0.000 1.040 33 I HN 0.067 nan 8.210 nan 0.000 0.405 34 L N -0.366 120.907 121.223 0.083 0.000 2.109 34 L HA -0.158 4.178 4.340 -0.005 0.000 0.207 34 L C 2.738 179.737 176.870 0.215 0.000 1.086 34 L CA 1.067 56.012 54.840 0.176 0.000 0.760 34 L CB -0.470 41.704 42.059 0.192 0.000 0.910 34 L HN 0.223 nan 8.230 nan 0.000 0.437 35 S N 0.146 115.942 115.700 0.161 0.000 2.353 35 S HA -0.276 4.191 4.470 -0.005 0.000 0.222 35 S C 2.104 176.785 174.600 0.135 0.000 1.035 35 S CA 1.828 60.143 58.200 0.191 0.000 1.025 35 S CB -0.097 63.171 63.200 0.114 0.000 0.902 35 S HN 0.306 nan 8.310 nan 0.000 0.440 36 K N 0.507 120.936 120.400 0.048 0.000 2.103 36 K HA -0.116 4.201 4.320 -0.005 0.000 0.207 36 K C 2.477 179.020 176.600 -0.094 0.000 1.048 36 K CA 1.348 57.630 56.287 -0.008 0.000 0.930 36 K CB -0.226 32.261 32.500 -0.022 0.000 0.716 36 K HN 0.286 nan 8.250 nan 0.000 0.444 37 R N -1.013 119.377 120.500 -0.183 0.000 2.115 37 R HA -0.133 4.203 4.340 -0.005 0.000 0.230 37 R C 1.050 176.902 176.300 -0.747 0.000 1.111 37 R CA 1.600 57.403 56.100 -0.496 0.000 0.976 37 R CB 0.051 29.962 30.300 -0.648 0.000 0.870 37 R HN 0.286 nan 8.270 nan 0.000 0.445 38 Y N -2.402 117.830 120.300 -0.113 0.000 2.426 38 Y HA 0.281 4.828 4.550 -0.005 0.000 0.249 38 Y C -0.344 175.190 175.900 -0.610 0.000 1.103 38 Y CA -0.287 57.618 58.100 -0.325 0.000 1.256 38 Y CB 0.770 39.020 38.460 -0.349 0.000 1.208 38 Y HN 0.021 nan 8.280 nan 0.000 0.519 39 H N -0.908 118.216 119.070 0.090 0.000 2.771 39 H HA 0.410 4.963 4.556 -0.005 0.000 0.361 39 H C -2.626 172.717 175.328 0.024 0.000 1.108 39 H CA -2.252 53.833 56.048 0.061 0.000 1.201 39 H CB 1.606 31.408 29.762 0.067 0.000 1.681 39 H HN -0.184 nan 8.280 nan 0.000 0.534 40 P HA 0.051 nan 4.420 nan 0.000 0.272 40 P C -0.593 176.755 177.300 0.080 0.000 1.223 40 P CA -0.476 62.669 63.100 0.075 0.000 0.784 40 P CB 0.669 32.403 31.700 0.057 0.000 0.923 41 E N 0.435 120.665 120.200 0.049 0.000 2.502 41 E HA 0.273 4.620 4.350 -0.005 0.000 0.261 41 E C 0.246 176.866 176.600 0.032 0.000 0.974 41 E CA 0.483 56.906 56.400 0.037 0.000 0.936 41 E CB -0.095 29.620 29.700 0.024 0.000 0.926 41 E HN 0.415 nan 8.360 nan 0.000 0.459 42 S N 1.567 117.282 115.700 0.024 0.000 2.661 42 S HA 0.523 4.989 4.470 -0.005 0.000 0.285 42 S C -2.247 172.360 174.600 0.012 0.000 1.138 42 S CA -1.527 56.683 58.200 0.017 0.000 0.855 42 S CB 1.789 64.996 63.200 0.012 0.000 1.136 42 S HN 0.120 nan 8.310 nan 0.000 0.484 43 P HA 0.017 nan 4.420 nan 0.000 0.215 43 P C 1.550 178.857 177.300 0.010 0.000 1.157 43 P CA 2.068 65.176 63.100 0.012 0.000 0.868 43 P CB -0.215 31.493 31.700 0.013 0.000 0.788 44 A N -1.273 121.549 122.820 0.005 0.000 1.930 44 A HA -0.159 4.157 4.320 -0.005 0.000 0.217 44 A C 2.234 179.814 177.584 -0.005 0.000 1.175 44 A CA 1.810 53.848 52.037 0.001 0.000 0.627 44 A CB -1.358 17.640 19.000 -0.004 0.000 0.815 44 A HN 0.091 nan 8.150 nan 0.000 0.443 45 M N 0.126 119.718 119.600 -0.012 0.000 2.086 45 M HA -0.108 4.369 4.480 -0.005 0.000 0.261 45 M C 1.900 178.195 176.300 -0.009 0.000 1.067 45 M CA 1.771 57.062 55.300 -0.016 0.000 1.116 45 M CB -0.406 32.186 32.600 -0.014 0.000 1.348 45 M HN 0.311 nan 8.290 nan 0.000 0.407 46 K N -0.273 120.127 120.400 -0.000 0.000 2.059 46 K HA -0.237 4.080 4.320 -0.005 0.000 0.212 46 K C 1.974 178.572 176.600 -0.002 0.000 1.050 46 K CA 1.683 57.971 56.287 0.002 0.000 0.927 46 K CB -0.296 32.211 32.500 0.013 0.000 0.714 46 K HN 0.194 nan 8.250 nan 0.000 0.447 47 K N 0.591 120.996 120.400 0.008 0.000 2.032 47 K HA -0.098 4.219 4.320 -0.005 0.000 0.209 47 K C 2.092 178.685 176.600 -0.012 0.000 1.048 47 K CA 0.922 57.221 56.287 0.020 0.000 0.927 47 K CB -0.726 31.792 32.500 0.030 0.000 0.712 47 K HN -0.031 nan 8.250 nan 0.000 0.441 48 V N 0.626 120.527 119.914 -0.021 0.000 2.453 48 V HA -0.159 3.958 4.120 -0.005 0.000 0.247 48 V C 2.048 178.094 176.094 -0.081 0.000 1.048 48 V CA 1.052 63.329 62.300 -0.037 0.000 1.049 48 V CB -0.368 31.445 31.823 -0.016 0.000 0.672 48 V HN 0.101 nan 8.190 nan 0.000 0.457 49 L N 0.498 121.678 121.223 -0.073 0.000 2.131 49 L HA -0.087 4.250 4.340 -0.005 0.000 0.210 49 L C 2.554 179.315 176.870 -0.183 0.000 1.092 49 L CA 2.126 56.911 54.840 -0.092 0.000 0.759 49 L CB -1.339 40.690 42.059 -0.050 0.000 0.903 49 L HN 0.301 nan 8.230 nan 0.000 0.435 50 A N -0.455 122.235 122.820 -0.217 0.000 1.855 50 A HA -0.159 4.157 4.320 -0.005 0.000 0.215 50 A C 2.310 179.242 177.584 -1.088 0.000 1.191 50 A CA 1.612 53.382 52.037 -0.445 0.000 0.613 50 A CB -0.725 18.187 19.000 -0.147 0.000 0.829 50 A HN 0.329 nan 8.150 nan 0.000 0.442 51 I N 0.277 120.454 120.570 -0.655 0.000 2.248 51 I HA -0.294 3.873 4.170 -0.005 0.000 0.248 51 I C 2.290 178.189 176.117 -0.362 0.000 1.107 51 I CA 1.603 62.621 61.300 -0.470 0.000 1.373 51 I CB -0.411 37.549 38.000 -0.067 0.000 1.055 51 I HN 0.419 nan 8.210 nan 0.000 0.418 52 N N 1.232 119.765 118.700 -0.279 0.000 2.348 52 N HA -0.186 4.551 4.740 -0.005 0.000 0.185 52 N C 1.644 177.044 175.510 -0.183 0.000 1.019 52 N CA 1.395 54.341 53.050 -0.174 0.000 0.880 52 N CB -0.013 38.401 38.487 -0.121 0.000 0.965 52 N HN 0.271 nan 8.380 nan 0.000 0.437 53 R N -1.373 118.943 120.500 -0.307 0.000 2.362 53 R HA 0.110 4.446 4.340 -0.005 0.000 0.227 53 R C 0.198 176.490 176.300 -0.013 0.000 0.905 53 R CA 0.087 56.083 56.100 -0.174 0.000 1.067 53 R CB 0.283 30.490 30.300 -0.155 0.000 1.078 53 R HN 0.309 nan 8.270 nan 0.000 0.516 54 Y N -0.684 119.617 120.300 0.002 0.000 2.507 54 Y HA 0.117 4.664 4.550 -0.006 0.000 0.254 54 Y C 2.057 177.972 175.900 0.026 0.000 1.171 54 Y CA -0.270 57.837 58.100 0.012 0.000 1.238 54 Y CB -0.322 38.145 38.460 0.011 0.000 1.148 54 Y HN -0.015 nan 8.280 nan 0.000 0.525 55 T N -3.969 110.662 114.554 0.128 0.000 2.985 55 T HA 0.208 4.555 4.350 -0.005 0.000 0.266 55 T C 2.065 176.874 174.700 0.181 0.000 1.076 55 T CA 1.010 63.185 62.100 0.126 0.000 1.135 55 T CB -0.432 68.448 68.868 0.021 0.000 0.890 55 T HN 0.467 nan 8.240 nan 0.000 0.480 56 G N 1.431 110.297 108.800 0.110 0.000 2.157 56 G HA2 -0.201 3.755 3.960 -0.005 0.000 0.248 56 G HA3 -0.201 3.755 3.960 -0.005 0.000 0.248 56 G C 0.033 174.919 174.900 -0.024 0.000 0.979 56 G CA 0.037 45.212 45.100 0.125 0.000 0.650 56 G HN 0.673 nan 8.290 nan 0.000 0.529 57 I N 1.191 121.626 120.570 -0.224 0.000 2.352 57 I HA 0.244 4.411 4.170 -0.005 0.000 0.290 57 I C 1.346 177.351 176.117 -0.188 0.000 1.036 57 I CA -0.279 60.795 61.300 -0.377 0.000 1.336 57 I CB 1.228 38.930 38.000 -0.497 0.000 1.407 57 I HN 0.079 nan 8.210 nan 0.000 0.497 58 D N 4.777 125.085 120.400 -0.154 0.000 2.149 58 D HA -0.026 4.611 4.640 -0.005 0.000 0.206 58 D C 0.303 176.532 176.300 -0.118 0.000 0.967 58 D CA 1.599 55.535 54.000 -0.107 0.000 0.848 58 D CB 0.564 41.313 40.800 -0.086 0.000 0.998 58 D HN 0.502 nan 8.370 nan 0.000 0.474 59 Q N -0.275 119.430 119.800 -0.157 0.000 2.379 59 Q HA 0.476 4.813 4.340 -0.005 0.000 0.278 59 Q C -0.849 175.052 176.000 -0.166 0.000 1.068 59 Q CA -0.698 55.016 55.803 -0.148 0.000 0.816 59 Q CB 2.937 31.577 28.738 -0.164 0.000 1.387 59 Q HN 0.003 nan 8.270 nan 0.000 0.413 60 R N 0.396 120.835 120.500 -0.101 0.000 2.637 60 R HA 0.513 4.850 4.340 -0.005 0.000 0.291 60 R C -0.631 175.671 176.300 0.004 0.000 0.963 60 R CA -0.597 55.471 56.100 -0.054 0.000 0.901 60 R CB 2.079 32.364 30.300 -0.024 0.000 1.160 60 R HN 0.466 nan 8.270 nan 0.000 0.457 61 S N 0.929 116.670 115.700 0.070 0.000 2.528 61 S HA 0.221 4.688 4.470 -0.005 0.000 0.277 61 S C -0.310 174.388 174.600 0.162 0.000 1.297 61 S CA -0.009 58.284 58.200 0.155 0.000 1.052 61 S CB 1.090 64.484 63.200 0.323 0.000 0.917 61 S HN 0.512 nan 8.310 nan 0.000 0.492 62 S N 1.697 117.500 115.700 0.171 0.000 2.564 62 S HA 0.402 4.869 4.470 -0.005 0.000 0.274 62 S C 0.932 175.643 174.600 0.185 0.000 1.124 62 S CA -0.925 57.356 58.200 0.136 0.000 0.869 62 S CB 0.694 63.940 63.200 0.077 0.000 1.105 62 S HN 0.675 nan 8.310 nan 0.000 0.472 63 I N 1.258 121.890 120.570 0.102 0.000 2.916 63 I HA 0.367 4.534 4.170 -0.005 0.000 0.267 63 I C 0.848 177.020 176.117 0.092 0.000 1.263 63 I CA 0.613 61.982 61.300 0.115 0.000 1.471 63 I CB -0.632 37.368 38.000 0.001 0.000 1.089 63 I HN 0.515 nan 8.210 nan 0.000 0.468 64 G N 1.159 109.879 108.800 -0.134 0.000 2.749 64 G HA2 0.478 4.435 3.960 -0.005 0.000 0.300 64 G HA3 0.478 4.435 3.960 -0.005 0.000 0.300 64 G C -1.655 172.861 174.900 -0.640 0.000 1.352 64 G CA -0.499 44.273 45.100 -0.548 0.000 0.789 64 G HN 0.415 nan 8.290 nan 0.000 0.509 65 N N -1.442 116.913 118.700 -0.575 0.000 2.531 65 N HA 0.582 5.319 4.740 -0.005 0.000 0.290 65 N C -2.325 173.134 175.510 -0.085 0.000 1.257 65 N CA -1.905 50.987 53.050 -0.264 0.000 0.863 65 N CB 1.206 39.567 38.487 -0.210 0.000 1.320 65 N HN 0.082 nan 8.380 nan 0.000 0.538 66 P HA -0.053 nan 4.420 nan 0.000 0.224 66 P C -0.399 176.929 177.300 0.048 0.000 1.142 66 P CA 1.145 64.261 63.100 0.027 0.000 0.778 66 P CB 0.104 31.823 31.700 0.032 0.000 0.764 67 D N -3.614 116.799 120.400 0.022 0.000 2.349 67 D HA -0.030 4.606 4.640 -0.005 0.000 0.214 67 D C 0.658 176.971 176.300 0.022 0.000 1.063 67 D CA 0.119 54.135 54.000 0.026 0.000 0.847 67 D CB -0.622 40.181 40.800 0.005 0.000 0.933 67 D HN 0.268 nan 8.370 nan 0.000 0.513 68 H N 1.803 120.838 119.070 -0.058 0.000 3.094 68 H HA -0.030 4.523 4.556 -0.005 0.000 0.320 68 H C -1.482 173.832 175.328 -0.023 0.000 1.000 68 H CA -0.629 55.384 56.048 -0.059 0.000 1.413 68 H CB 1.512 31.221 29.762 -0.089 0.000 1.405 68 H HN -0.128 nan 8.280 nan 0.000 0.586 69 P HA -0.168 nan 4.420 nan 0.000 0.217 69 P C 1.852 179.223 177.300 0.118 0.000 1.150 69 P CA 0.567 63.669 63.100 0.004 0.000 0.832 69 P CB 0.207 31.858 31.700 -0.082 0.000 0.787 70 L N 0.400 121.809 121.223 0.310 0.000 2.043 70 L HA -0.141 4.196 4.340 -0.005 0.000 0.212 70 L C 1.840 178.741 176.870 0.053 0.000 1.075 70 L CA 1.894 56.833 54.840 0.165 0.000 0.752 70 L CB -0.936 41.199 42.059 0.127 0.000 0.891 70 L HN -0.076 nan 8.230 nan 0.000 0.432 71 V N -3.675 116.272 119.914 0.054 0.000 3.577 71 V HA 0.189 4.306 4.120 -0.005 0.000 0.294 71 V C 0.703 176.738 176.094 -0.098 0.000 1.317 71 V CA 0.733 63.014 62.300 -0.032 0.000 1.169 71 V CB -1.059 30.760 31.823 -0.007 0.000 1.011 71 V HN 0.505 nan 8.190 nan 0.000 0.426 72 N N 0.554 119.231 118.700 -0.037 0.000 2.338 72 N HA 0.229 4.966 4.740 -0.005 0.000 0.251 72 N C 0.014 175.508 175.510 -0.026 0.000 1.199 72 N CA -0.318 52.737 53.050 0.008 0.000 0.879 72 N CB 0.550 39.125 38.487 0.146 0.000 1.159 72 N HN 0.452 nan 8.380 nan 0.000 0.514 73 K N 0.379 120.704 120.400 -0.125 0.000 2.102 73 K HA 0.231 4.548 4.320 -0.005 0.000 0.244 73 K C -1.635 174.882 176.600 -0.139 0.000 1.021 73 K CA -1.494 54.742 56.287 -0.085 0.000 0.913 73 K CB 0.402 32.859 32.500 -0.071 0.000 1.062 73 K HN -0.170 nan 8.250 nan 0.000 0.485 74 P HA -0.136 nan 4.420 nan 0.000 0.215 74 P C -0.213 177.035 177.300 -0.087 0.000 1.153 74 P CA 1.443 64.526 63.100 -0.029 0.000 0.853 74 P CB 0.202 31.901 31.700 -0.001 0.000 0.788 75 N N -1.224 117.423 118.700 -0.089 0.000 2.443 75 N HA 0.310 5.047 4.740 -0.005 0.000 0.293 75 N C -2.638 172.802 175.510 -0.118 0.000 1.159 75 N CA -2.082 50.917 53.050 -0.085 0.000 0.904 75 N CB -0.118 38.340 38.487 -0.049 0.000 1.214 75 N HN -0.131 nan 8.380 nan 0.000 0.513 76 P HA 0.101 nan 4.420 nan 0.000 0.268 76 P C -2.318 174.946 177.300 -0.061 0.000 1.208 76 P CA -0.469 62.584 63.100 -0.078 0.000 0.777 76 P CB -0.282 31.394 31.700 -0.039 0.000 0.875 77 P HA 0.032 nan 4.420 nan 0.000 0.272 77 P C -0.112 177.167 177.300 -0.034 0.000 1.223 77 P CA 0.024 63.106 63.100 -0.030 0.000 0.784 77 P CB 0.148 31.842 31.700 -0.011 0.000 0.923 78 T N -1.790 112.744 114.554 -0.034 0.000 2.788 78 T HA 0.050 4.397 4.350 -0.005 0.000 0.287 78 T C 1.273 175.939 174.700 -0.057 0.000 1.007 78 T CA -0.503 61.564 62.100 -0.056 0.000 1.005 78 T CB 0.467 69.303 68.868 -0.053 0.000 1.012 78 T HN 0.158 nan 8.240 nan 0.000 0.530 79 V N 1.090 120.935 119.914 -0.115 0.000 2.469 79 V HA -0.116 4.000 4.120 -0.005 0.000 0.251 79 V C 2.703 178.774 176.094 -0.039 0.000 1.064 79 V CA 2.440 64.653 62.300 -0.144 0.000 1.066 79 V CB -0.970 30.642 31.823 -0.351 0.000 0.667 79 V HN 1.027 nan 8.190 nan 0.000 0.461 80 K N -0.288 120.093 120.400 -0.032 0.000 2.057 80 K HA -0.222 4.094 4.320 -0.005 0.000 0.207 80 K C 2.030 178.679 176.600 0.081 0.000 1.049 80 K CA 2.140 58.445 56.287 0.029 0.000 0.931 80 K CB -0.195 32.306 32.500 0.002 0.000 0.714 80 K HN 0.672 nan 8.250 nan 0.000 0.440 81 E N 0.612 120.838 120.200 0.044 0.000 2.106 81 E HA -0.158 4.188 4.350 -0.005 0.000 0.192 81 E C 2.093 178.735 176.600 0.069 0.000 0.984 81 E CA 1.014 57.444 56.400 0.049 0.000 0.806 81 E CB -0.045 29.669 29.700 0.024 0.000 0.750 81 E HN 0.297 nan 8.360 nan 0.000 0.458 82 L N 0.682 121.953 121.223 0.080 0.000 2.046 82 L HA -0.217 4.120 4.340 -0.005 0.000 0.208 82 L C 2.805 179.782 176.870 0.179 0.000 1.077 82 L CA 1.338 56.251 54.840 0.122 0.000 0.747 82 L CB -0.765 41.381 42.059 0.145 0.000 0.896 82 L HN 0.338 nan 8.230 nan 0.000 0.432 83 H N 0.845 119.975 119.070 0.099 0.000 2.387 83 H HA -0.186 4.366 4.556 -0.006 0.000 0.299 83 H C 1.961 177.367 175.328 0.130 0.000 1.099 83 H CA 1.936 58.050 56.048 0.110 0.000 1.315 83 H CB 0.266 30.061 29.762 0.055 0.000 1.380 83 H HN 0.461 nan 8.280 nan 0.000 0.513 84 E N -0.145 120.055 120.200 -0.001 0.000 2.077 84 E HA -0.117 4.230 4.350 -0.005 0.000 0.193 84 E C 2.464 179.029 176.600 -0.059 0.000 0.989 84 E CA 1.309 57.674 56.400 -0.058 0.000 0.800 84 E CB 0.201 29.919 29.700 0.030 0.000 0.746 84 E HN 0.261 nan 8.360 nan 0.000 0.452 85 V N 0.626 120.544 119.914 0.006 0.000 2.591 85 V HA -0.169 3.948 4.120 -0.005 0.000 0.249 85 V C 1.838 177.928 176.094 -0.005 0.000 1.053 85 V CA 1.110 63.413 62.300 0.006 0.000 1.068 85 V CB -0.424 31.401 31.823 0.003 0.000 0.689 85 V HN 0.223 nan 8.190 nan 0.000 0.462 86 F N 0.473 120.353 119.950 -0.116 0.000 2.063 86 F HA -0.296 4.228 4.527 -0.006 0.000 0.298 86 F C 2.419 178.114 175.800 -0.174 0.000 1.109 86 F CA 2.120 60.042 58.000 -0.131 0.000 1.212 86 F CB -0.095 38.848 39.000 -0.096 0.000 0.973 86 F HN 0.053 nan 8.300 nan 0.000 0.480 87 M N 0.027 119.592 119.600 -0.059 0.000 2.099 87 M HA -0.135 4.342 4.480 -0.005 0.000 0.262 87 M C 2.555 178.773 176.300 -0.136 0.000 1.067 87 M CA 1.864 57.077 55.300 -0.145 0.000 1.124 87 M CB -1.816 30.617 32.600 -0.279 0.000 1.353 87 M HN 0.365 nan 8.290 nan 0.000 0.410 88 S N -0.467 115.173 115.700 -0.102 0.000 2.406 88 S HA -0.094 4.372 4.470 -0.005 0.000 0.228 88 S C 1.131 175.699 174.600 -0.053 0.000 1.020 88 S CA 1.481 59.647 58.200 -0.057 0.000 0.965 88 S CB -0.277 62.912 63.200 -0.019 0.000 0.798 88 S HN 0.434 nan 8.310 nan 0.000 0.488 89 D N 0.433 120.783 120.400 -0.083 0.000 2.454 89 D HA 0.290 4.927 4.640 -0.005 0.000 0.219 89 D C 1.934 178.139 176.300 -0.159 0.000 1.081 89 D CA 0.593 54.548 54.000 -0.074 0.000 0.867 89 D CB -0.067 40.715 40.800 -0.029 0.000 1.054 89 D HN 0.448 nan 8.370 nan 0.000 0.500 90 G N 0.502 109.113 108.800 -0.315 0.000 2.447 90 G HA2 -0.099 3.858 3.960 -0.005 0.000 0.211 90 G HA3 -0.099 3.858 3.960 -0.005 0.000 0.211 90 G C 1.679 176.313 174.900 -0.443 0.000 1.184 90 G CA 0.210 44.994 45.100 -0.526 0.000 0.813 90 G HN 0.118 nan 8.290 nan 0.000 0.540 91 V N 2.392 122.073 119.914 -0.388 0.000 2.278 91 V HA -0.163 3.953 4.120 -0.005 0.000 0.251 91 V C 0.326 176.380 176.094 -0.067 0.000 1.062 91 V CA 2.500 64.709 62.300 -0.151 0.000 1.038 91 V CB -1.193 30.616 31.823 -0.023 0.000 0.646 91 V HN 0.288 nan 8.190 nan 0.000 0.447 92 P HA -0.156 nan 4.420 nan 0.000 0.216 92 P C 1.839 179.118 177.300 -0.035 0.000 1.150 92 P CA 1.463 64.544 63.100 -0.032 0.000 0.843 92 P CB -0.097 31.587 31.700 -0.028 0.000 0.787 93 L N -1.320 119.861 121.223 -0.070 0.000 2.093 93 L HA -0.128 4.209 4.340 -0.005 0.000 0.208 93 L C 2.509 179.349 176.870 -0.050 0.000 1.085 93 L CA 1.532 56.334 54.840 -0.064 0.000 0.755 93 L CB -1.286 40.715 42.059 -0.097 0.000 0.904 93 L HN -0.055 nan 8.230 nan 0.000 0.435 94 A N -0.174 122.618 122.820 -0.048 0.000 1.898 94 A HA -0.122 4.195 4.320 -0.005 0.000 0.216 94 A C 2.362 179.973 177.584 0.045 0.000 1.181 94 A CA 1.590 53.641 52.037 0.023 0.000 0.620 94 A CB -0.759 18.303 19.000 0.103 0.000 0.819 94 A HN 0.177 nan 8.150 nan 0.000 0.442 95 V N -0.001 119.935 119.914 0.037 0.000 2.343 95 V HA -0.232 3.885 4.120 -0.005 0.000 0.247 95 V C 2.622 178.726 176.094 0.016 0.000 1.051 95 V CA 2.441 64.761 62.300 0.033 0.000 1.036 95 V CB -0.634 31.209 31.823 0.033 0.000 0.654 95 V HN 0.708 nan 8.190 nan 0.000 0.451 96 E N 0.687 120.890 120.200 0.006 0.000 2.072 96 E HA -0.126 4.221 4.350 -0.005 0.000 0.191 96 E C 2.139 178.738 176.600 -0.001 0.000 0.985 96 E CA 1.541 57.941 56.400 0.002 0.000 0.801 96 E CB -0.503 29.196 29.700 -0.001 0.000 0.750 96 E HN 0.486 nan 8.360 nan 0.000 0.452 97 A N -0.090 122.727 122.820 -0.006 0.000 1.902 97 A HA -0.174 4.143 4.320 -0.005 0.000 0.217 97 A C 2.426 180.011 177.584 0.001 0.000 1.181 97 A CA 1.987 54.020 52.037 -0.007 0.000 0.623 97 A CB -0.735 18.257 19.000 -0.012 0.000 0.818 97 A HN 0.294 nan 8.150 nan 0.000 0.443 98 S N -0.635 115.071 115.700 0.011 0.000 2.368 98 S HA -0.119 4.348 4.470 -0.005 0.000 0.224 98 S C 2.062 176.661 174.600 -0.003 0.000 1.029 98 S CA 1.190 59.394 58.200 0.008 0.000 0.988 98 S CB -0.288 62.924 63.200 0.021 0.000 0.838 98 S HN 0.594 nan 8.310 nan 0.000 0.462 99 R N 1.247 121.747 120.500 0.000 0.000 2.081 99 R HA -0.035 4.301 4.340 -0.005 0.000 0.235 99 R C 2.342 178.638 176.300 -0.006 0.000 1.131 99 R CA 1.264 57.362 56.100 -0.003 0.000 0.960 99 R CB -0.215 30.085 30.300 0.001 0.000 0.856 99 R HN 0.347 nan 8.270 nan 0.000 0.436 100 K N 0.171 120.567 120.400 -0.006 0.000 2.057 100 K HA -0.104 4.212 4.320 -0.005 0.000 0.207 100 K C 2.156 178.747 176.600 -0.014 0.000 1.049 100 K CA 1.432 57.715 56.287 -0.007 0.000 0.931 100 K CB -0.146 32.352 32.500 -0.003 0.000 0.714 100 K HN 0.149 nan 8.250 nan 0.000 0.440 101 A N 1.189 123.997 122.820 -0.021 0.000 1.898 101 A HA -0.157 4.159 4.320 -0.005 0.000 0.216 101 A C 2.130 179.694 177.584 -0.033 0.000 1.181 101 A CA 1.485 53.501 52.037 -0.035 0.000 0.620 101 A CB -0.438 18.530 19.000 -0.053 0.000 0.819 101 A HN 0.178 nan 8.150 nan 0.000 0.442 102 M N -0.535 119.050 119.600 -0.025 0.000 2.132 102 M HA -0.114 4.363 4.480 -0.005 0.000 0.263 102 M C 2.547 178.836 176.300 -0.018 0.000 1.065 102 M CA 1.371 56.657 55.300 -0.022 0.000 1.122 102 M CB -0.433 32.157 32.600 -0.017 0.000 1.365 102 M HN 0.468 nan 8.290 nan 0.000 0.411 103 A N 0.260 123.071 122.820 -0.015 0.000 1.877 103 A HA -0.238 4.079 4.320 -0.005 0.000 0.216 103 A C 1.990 179.565 177.584 -0.015 0.000 1.186 103 A CA 2.119 54.148 52.037 -0.013 0.000 0.620 103 A CB -0.856 18.139 19.000 -0.009 0.000 0.822 103 A HN 0.580 nan 8.150 nan 0.000 0.443 104 E N -0.175 120.014 120.200 -0.018 0.000 2.077 104 E HA -0.113 4.233 4.350 -0.005 0.000 0.193 104 E C 1.892 178.477 176.600 -0.026 0.000 0.989 104 E CA 1.078 57.465 56.400 -0.022 0.000 0.800 104 E CB -0.261 29.424 29.700 -0.025 0.000 0.746 104 E HN 0.525 nan 8.360 nan 0.000 0.452 105 A N 0.501 123.305 122.820 -0.027 0.000 2.209 105 A HA 0.025 4.341 4.320 -0.005 0.000 0.212 105 A C 0.635 178.207 177.584 -0.021 0.000 1.158 105 A CA 0.592 52.613 52.037 -0.027 0.000 0.742 105 A CB -0.226 18.755 19.000 -0.031 0.000 0.790 105 A HN 0.298 nan 8.150 nan 0.000 0.472 106 R N -1.851 118.639 120.500 -0.018 0.000 3.264 106 R HA -0.136 4.201 4.340 -0.005 0.000 0.251 106 R C -1.016 175.277 176.300 -0.012 0.000 0.971 106 R CA 0.647 56.738 56.100 -0.014 0.000 0.658 106 R CB -2.386 27.907 30.300 -0.013 0.000 1.095 106 R HN 0.546 nan 8.270 nan 0.000 0.443 107 L N -0.216 120.999 121.223 -0.013 0.000 2.334 107 L HA 0.675 5.012 4.340 -0.005 0.000 0.276 107 L C 0.551 177.416 176.870 -0.010 0.000 1.014 107 L CA -1.386 53.448 54.840 -0.011 0.000 0.815 107 L CB 1.846 43.897 42.059 -0.013 0.000 1.268 107 L HN 0.031 nan 8.230 nan 0.000 0.428 108 V N 0.110 120.019 119.914 -0.008 0.000 2.716 108 V HA 0.420 4.537 4.120 -0.005 0.000 0.304 108 V C -2.023 174.066 176.094 -0.009 0.000 1.053 108 V CA -1.515 60.780 62.300 -0.008 0.000 0.984 108 V CB 1.065 32.885 31.823 -0.007 0.000 1.021 108 V HN 0.551 nan 8.190 nan 0.000 0.467 109 P HA -0.233 nan 4.420 nan 0.000 0.217 109 P C 1.608 178.899 177.300 -0.015 0.000 1.158 109 P CA 2.841 65.932 63.100 -0.014 0.000 0.887 109 P CB -0.023 31.668 31.700 -0.015 0.000 0.792 110 A N -0.882 121.931 122.820 -0.012 0.000 2.125 110 A HA -0.235 4.082 4.320 -0.005 0.000 0.219 110 A C 2.030 179.609 177.584 -0.007 0.000 1.156 110 A CA 1.440 53.471 52.037 -0.011 0.000 0.671 110 A CB -1.021 17.974 19.000 -0.008 0.000 0.794 110 A HN 0.307 nan 8.150 nan 0.000 0.459 111 Q N -0.634 119.163 119.800 -0.005 0.000 2.424 111 Q HA 0.144 4.481 4.340 -0.005 0.000 0.204 111 Q C -0.277 175.725 176.000 0.003 0.000 0.933 111 Q CA -0.142 55.662 55.803 0.001 0.000 0.929 111 Q CB 0.239 28.977 28.738 0.001 0.000 1.037 111 Q HN 0.478 nan 8.270 nan 0.000 0.511 112 I N 1.892 122.459 120.570 -0.005 0.000 2.452 112 I HA -0.041 4.126 4.170 -0.005 0.000 0.287 112 I C 1.539 177.649 176.117 -0.012 0.000 1.079 112 I CA 0.630 61.926 61.300 -0.006 0.000 1.387 112 I CB 0.824 38.816 38.000 -0.013 0.000 1.404 112 I HN 0.159 nan 8.210 nan 0.000 0.522 113 T N 2.588 117.144 114.554 0.003 0.000 3.034 113 T HA 0.143 4.490 4.350 -0.005 0.000 0.248 113 T C 0.512 175.083 174.700 -0.215 0.000 1.040 113 T CA 0.412 62.474 62.100 -0.063 0.000 1.107 113 T CB 0.114 68.983 68.868 0.002 0.000 0.932 113 T HN 0.589 nan 8.240 nan 0.000 0.474 114 H N -0.341 118.662 119.070 -0.110 0.000 2.949 114 H HA 0.744 5.298 4.556 -0.004 0.000 0.356 114 H C -1.207 174.072 175.328 -0.082 0.000 1.212 114 H CA -1.051 54.933 56.048 -0.106 0.000 1.136 114 H CB 1.802 31.478 29.762 -0.143 0.000 1.869 114 H HN 0.188 nan 8.280 nan 0.000 0.556 115 M N 1.819 121.466 119.600 0.077 0.000 2.224 115 M HA 0.491 4.967 4.480 -0.005 0.000 0.281 115 M C -1.950 174.355 176.300 0.008 0.000 1.025 115 M CA -0.817 54.493 55.300 0.017 0.000 0.954 115 M CB 1.336 33.927 32.600 -0.015 0.000 1.639 115 M HN 0.371 nan 8.290 nan 0.000 0.461 116 V N 3.747 123.660 119.914 -0.003 0.000 2.350 116 V HA 0.571 4.688 4.120 -0.005 0.000 0.285 116 V C -0.391 175.712 176.094 0.015 0.000 1.014 116 V CA -0.396 61.901 62.300 -0.006 0.000 0.831 116 V CB 1.469 33.276 31.823 -0.025 0.000 1.000 116 V HN 0.930 nan 8.190 nan 0.000 0.433 117 S N 2.785 118.485 115.700 0.000 0.000 2.607 117 S HA 0.827 5.294 4.470 -0.005 0.000 0.303 117 S C -0.198 174.445 174.600 0.071 0.000 1.086 117 S CA -0.615 57.602 58.200 0.029 0.000 0.995 117 S CB 2.248 65.375 63.200 -0.122 0.000 1.084 117 S HN 0.797 nan 8.310 nan 0.000 0.507 118 T N 0.384 115.037 114.554 0.164 0.000 2.900 118 T HA 0.743 5.090 4.350 -0.005 0.000 0.303 118 T C -1.411 173.443 174.700 0.257 0.000 1.142 118 T CA -0.299 61.891 62.100 0.150 0.000 1.007 118 T CB 1.910 70.795 68.868 0.029 0.000 1.156 118 T HN 0.668 nan 8.240 nan 0.000 0.490 119 T N 0.513 115.172 114.554 0.175 0.000 2.893 119 T HA 0.402 4.749 4.350 -0.005 0.000 0.337 119 T C 0.369 175.007 174.700 -0.103 0.000 1.587 119 T CA -0.085 62.060 62.100 0.075 0.000 1.066 119 T CB 0.348 69.312 68.868 0.160 0.000 1.414 119 T HN 1.032 nan 8.240 nan 0.000 0.488 120 C N 1.269 120.431 119.300 -0.230 0.000 3.336 120 C HA 0.446 4.903 4.460 -0.005 0.000 0.291 120 C C 1.574 176.225 174.990 -0.566 0.000 1.363 120 C CA 0.602 59.376 59.018 -0.406 0.000 1.737 120 C CB -1.543 25.982 27.740 -0.358 0.000 2.274 120 C HN 0.938 nan 8.230 nan 0.000 0.663 121 T N -3.106 111.182 114.554 -0.442 0.000 3.215 121 T HA 0.360 4.707 4.350 -0.005 0.000 0.271 121 T C -0.668 173.667 174.700 -0.608 0.000 1.012 121 T CA 0.181 62.003 62.100 -0.463 0.000 0.899 121 T CB -0.042 68.806 68.868 -0.033 0.000 1.089 121 T HN 0.492 nan 8.240 nan 0.000 0.552 122 D N 0.202 120.147 120.400 -0.758 0.000 2.661 122 D HA 0.581 5.218 4.640 -0.005 0.000 0.228 122 D C -1.658 174.612 176.300 -0.051 0.000 1.210 122 D CA -0.330 53.339 54.000 -0.552 0.000 0.826 122 D CB 2.418 42.354 40.800 -1.439 0.000 1.542 122 D HN 0.058 nan 8.370 nan 0.000 0.447 123 S N 0.927 116.747 115.700 0.200 0.000 2.571 123 S HA 0.904 5.371 4.470 -0.005 0.000 0.284 123 S C -1.699 172.888 174.600 -0.021 0.000 1.128 123 S CA -0.101 58.185 58.200 0.143 0.000 0.970 123 S CB 0.859 64.205 63.200 0.244 0.000 1.039 123 S HN 0.791 nan 8.310 nan 0.000 0.485 124 A N 4.029 126.833 122.820 -0.027 0.000 2.594 124 A HA 0.726 5.043 4.320 -0.005 0.000 0.296 124 A C -1.875 175.715 177.584 0.009 0.000 1.056 124 A CA -1.017 50.983 52.037 -0.062 0.000 0.693 124 A CB 1.228 20.280 19.000 0.086 0.000 1.278 124 A HN 0.771 nan 8.150 nan 0.000 0.408 125 N N 1.839 120.539 118.700 -0.001 0.000 2.480 125 N HA 0.626 5.363 4.740 -0.005 0.000 0.289 125 N C -2.906 172.622 175.510 0.030 0.000 1.073 125 N CA -0.846 52.210 53.050 0.009 0.000 0.885 125 N CB 1.430 39.900 38.487 -0.028 0.000 1.421 125 N HN 0.551 nan 8.380 nan 0.000 0.503 126 P HA 0.214 nan 4.420 nan 0.000 0.269 126 P C 0.591 178.002 177.300 0.184 0.000 1.209 126 P CA -0.395 62.709 63.100 0.007 0.000 0.776 126 P CB 0.401 31.954 31.700 -0.246 0.000 0.876 127 G N 0.376 109.259 108.800 0.139 0.000 2.667 127 G HA2 0.089 4.045 3.960 -0.005 0.000 0.250 127 G HA3 0.089 4.045 3.960 -0.005 0.000 0.250 127 G C 0.502 175.620 174.900 0.363 0.000 1.212 127 G CA -0.367 44.855 45.100 0.204 0.000 0.874 127 G HN 0.687 nan 8.290 nan 0.000 0.561 128 Y N -0.427 120.091 120.300 0.363 0.000 2.333 128 Y HA -0.169 4.377 4.550 -0.005 0.000 0.290 128 Y C 2.124 178.250 175.900 0.378 0.000 1.144 128 Y CA 1.670 60.048 58.100 0.463 0.000 1.228 128 Y CB -0.266 38.511 38.460 0.527 0.000 0.985 128 Y HN 0.459 nan 8.280 nan 0.000 0.542 129 D N -0.237 119.903 120.400 -0.434 0.000 2.144 129 D HA -0.315 4.322 4.640 -0.005 0.000 0.199 129 D C 2.051 178.309 176.300 -0.070 0.000 0.984 129 D CA 1.977 55.766 54.000 -0.352 0.000 0.834 129 D CB -1.246 39.334 40.800 -0.368 0.000 0.955 129 D HN 0.660 nan 8.370 nan 0.000 0.465 130 H N 0.181 119.201 119.070 -0.083 0.000 2.319 130 H HA -0.219 4.333 4.556 -0.006 0.000 0.297 130 H C 1.637 176.855 175.328 -0.182 0.000 1.097 130 H CA 1.796 57.742 56.048 -0.169 0.000 1.285 130 H CB -0.341 29.239 29.762 -0.304 0.000 1.368 130 H HN 0.239 nan 8.280 nan 0.000 0.495 131 Y N -0.120 120.225 120.300 0.076 0.000 2.263 131 Y HA -0.128 4.418 4.550 -0.006 0.000 0.292 131 Y C 3.023 178.927 175.900 0.005 0.000 1.130 131 Y CA 0.892 59.026 58.100 0.057 0.000 1.179 131 Y CB -0.342 38.228 38.460 0.183 0.000 0.998 131 Y HN -0.012 nan 8.280 nan 0.000 0.532 132 V N -0.028 119.997 119.914 0.185 0.000 2.261 132 V HA -0.351 3.766 4.120 -0.005 0.000 0.246 132 V C 2.550 178.648 176.094 0.005 0.000 1.047 132 V CA 1.874 64.240 62.300 0.109 0.000 1.015 132 V CB -1.370 30.540 31.823 0.146 0.000 0.642 132 V HN 0.462 nan 8.190 nan 0.000 0.446 133 A N -0.338 122.444 122.820 -0.065 0.000 1.908 133 A HA -0.304 4.012 4.320 -0.005 0.000 0.218 133 A C 2.341 179.843 177.584 -0.135 0.000 1.181 133 A CA 2.365 54.339 52.037 -0.106 0.000 0.627 133 A CB -0.547 18.367 19.000 -0.142 0.000 0.818 133 A HN 0.551 nan 8.150 nan 0.000 0.445 134 K N -0.263 120.006 120.400 -0.219 0.000 2.026 134 K HA -0.185 4.132 4.320 -0.005 0.000 0.208 134 K C 1.896 178.456 176.600 -0.065 0.000 1.048 134 K CA 1.723 57.900 56.287 -0.185 0.000 0.929 134 K CB -0.190 32.151 32.500 -0.265 0.000 0.713 134 K HN 0.619 nan 8.250 nan 0.000 0.439 135 E N 0.298 120.487 120.200 -0.018 0.000 2.204 135 E HA -0.136 4.211 4.350 -0.005 0.000 0.194 135 E C 1.878 178.477 176.600 -0.001 0.000 0.989 135 E CA 0.767 57.174 56.400 0.011 0.000 0.824 135 E CB 0.060 29.784 29.700 0.040 0.000 0.756 135 E HN 0.357 nan 8.360 nan 0.000 0.477 136 L N -0.409 120.807 121.223 -0.011 0.000 2.492 136 L HA 0.074 4.411 4.340 -0.005 0.000 0.223 136 L C 1.333 178.191 176.870 -0.020 0.000 1.132 136 L CA 0.435 55.267 54.840 -0.012 0.000 0.850 136 L CB -0.116 41.935 42.059 -0.013 0.000 0.966 136 L HN 0.228 nan 8.230 nan 0.000 0.454 137 G N 0.854 109.636 108.800 -0.030 0.000 2.198 137 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.257 137 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.257 137 G C 0.207 175.086 174.900 -0.036 0.000 1.042 137 G CA -0.128 44.953 45.100 -0.031 0.000 0.791 137 G HN 0.207 nan 8.290 nan 0.000 0.502 138 L N 0.032 121.226 121.223 -0.047 0.000 2.476 138 L HA 0.457 4.794 4.340 -0.005 0.000 0.255 138 L C 1.579 178.419 176.870 -0.049 0.000 1.218 138 L CA 0.039 54.852 54.840 -0.046 0.000 0.819 138 L CB 0.549 42.577 42.059 -0.052 0.000 1.119 138 L HN 0.299 nan 8.230 nan 0.000 0.485 139 S N 0.149 115.823 115.700 -0.043 0.000 2.562 139 S HA -0.042 4.424 4.470 -0.005 0.000 0.281 139 S C 0.925 175.500 174.600 -0.043 0.000 1.333 139 S CA -0.570 57.608 58.200 -0.038 0.000 1.052 139 S CB 0.500 63.679 63.200 -0.035 0.000 0.884 139 S HN 0.731 nan 8.310 nan 0.000 0.506 140 D N 3.826 124.206 120.400 -0.033 0.000 2.384 140 D HA -0.094 4.543 4.640 -0.005 0.000 0.222 140 D C 1.176 177.461 176.300 -0.026 0.000 0.976 140 D CA 0.690 54.674 54.000 -0.027 0.000 0.915 140 D CB 0.000 40.790 40.800 -0.017 0.000 0.896 140 D HN 0.387 nan 8.370 nan 0.000 0.523 141 R N -0.339 120.142 120.500 -0.033 0.000 2.362 141 R HA 0.187 4.524 4.340 -0.005 0.000 0.227 141 R C 0.354 176.619 176.300 -0.057 0.000 0.905 141 R CA -0.652 55.425 56.100 -0.037 0.000 1.067 141 R CB -0.230 30.050 30.300 -0.033 0.000 1.078 141 R HN 0.211 nan 8.270 nan 0.000 0.516 142 L N 2.718 123.904 121.223 -0.062 0.000 2.615 142 L HA -0.081 4.255 4.340 -0.005 0.000 0.284 142 L C -0.076 176.740 176.870 -0.091 0.000 1.237 142 L CA 0.866 55.656 54.840 -0.083 0.000 0.905 142 L CB 0.299 42.318 42.059 -0.066 0.000 1.149 142 L HN 0.058 nan 8.230 nan 0.000 0.499 143 E N 5.829 125.938 120.200 -0.151 0.000 2.167 143 E HA 0.285 4.632 4.350 -0.005 0.000 0.284 143 E C -0.745 175.831 176.600 -0.041 0.000 1.016 143 E CA -0.474 55.857 56.400 -0.115 0.000 0.817 143 E CB 0.908 30.487 29.700 -0.202 0.000 1.080 143 E HN 0.487 nan 8.360 nan 0.000 0.397 144 K N 1.660 122.050 120.400 -0.016 0.000 2.259 144 K HA 0.581 4.898 4.320 -0.005 0.000 0.249 144 K C -1.012 175.589 176.600 0.001 0.000 0.942 144 K CA -0.893 55.389 56.287 -0.008 0.000 0.816 144 K CB 2.384 34.870 32.500 -0.024 0.000 1.155 144 K HN 0.161 nan 8.250 nan 0.000 0.428 145 V N 3.253 123.165 119.914 -0.003 0.000 2.525 145 V HA 0.252 4.369 4.120 -0.005 0.000 0.299 145 V C -1.293 174.792 176.094 -0.016 0.000 1.034 145 V CA -0.878 61.420 62.300 -0.003 0.000 0.863 145 V CB 1.613 33.436 31.823 0.001 0.000 0.999 145 V HN 0.527 nan 8.190 nan 0.000 0.423 146 L N 6.810 128.026 121.223 -0.012 0.000 2.277 146 L HA 0.585 4.922 4.340 -0.005 0.000 0.284 146 L C -0.458 176.438 176.870 0.043 0.000 1.028 146 L CA 0.158 54.996 54.840 -0.003 0.000 0.835 146 L CB 0.916 42.963 42.059 -0.020 0.000 1.215 146 L HN 0.522 nan 8.230 nan 0.000 0.425 147 L N 5.156 126.409 121.223 0.051 0.000 2.397 147 L HA 0.363 4.699 4.340 -0.005 0.000 0.271 147 L C 0.065 177.008 176.870 0.123 0.000 1.148 147 L CA -0.183 54.694 54.840 0.061 0.000 0.825 147 L CB 0.612 42.682 42.059 0.019 0.000 1.117 147 L HN 0.618 nan 8.230 nan 0.000 0.456 148 H N 0.787 119.857 119.070 -0.001 0.000 2.894 148 H HA 0.367 4.919 4.556 -0.006 0.000 0.368 148 H C 0.579 175.904 175.328 -0.005 0.000 1.181 148 H CA 0.351 56.398 56.048 -0.002 0.000 1.146 148 H CB 2.417 32.187 29.762 0.013 0.000 1.839 148 H HN 0.657 nan 8.280 nan 0.000 0.557 149 G N 1.781 110.393 108.800 -0.313 0.000 2.195 149 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.246 149 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.246 149 G C 0.848 175.686 174.900 -0.103 0.000 0.984 149 G CA 0.596 45.622 45.100 -0.124 0.000 0.633 149 G HN 0.663 nan 8.290 nan 0.000 0.525 150 I N -1.619 118.870 120.570 -0.135 0.000 4.227 150 I HA 0.539 4.705 4.170 -0.005 0.000 0.334 150 I C 1.283 177.318 176.117 -0.137 0.000 1.341 150 I CA 0.433 61.670 61.300 -0.104 0.000 1.123 150 I CB 0.165 38.114 38.000 -0.085 0.000 1.097 150 I HN 1.196 nan 8.210 nan 0.000 0.399 154 G N 2.075 110.748 108.800 -0.211 0.000 2.442 154 G HA2 0.136 4.092 3.960 -0.005 0.000 0.219 154 G HA3 0.136 4.092 3.960 -0.005 0.000 0.219 154 G C 1.333 176.105 174.900 -0.212 0.000 1.141 154 G CA 1.093 46.087 45.100 -0.178 0.000 0.763 154 G HN 0.839 nan 8.290 nan 0.000 0.554 155 G N 0.794 109.391 108.800 -0.338 0.000 2.421 155 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.216 155 G HA3 -0.143 3.814 3.960 -0.005 0.000 0.216 155 G C 1.773 176.462 174.900 -0.353 0.000 1.171 155 G CA 0.723 45.474 45.100 -0.581 0.000 0.775 155 G HN 0.415 nan 8.290 nan 0.000 0.543 156 L N 0.484 121.559 121.223 -0.246 0.000 2.109 156 L HA 0.056 4.393 4.340 -0.005 0.000 0.207 156 L C 3.397 180.197 176.870 -0.116 0.000 1.086 156 L CA 0.767 55.533 54.840 -0.124 0.000 0.760 156 L CB -0.386 41.601 42.059 -0.119 0.000 0.910 156 L HN 0.321 nan 8.230 nan 0.000 0.437 157 A N 0.328 123.070 122.820 -0.130 0.000 1.902 157 A HA -0.187 4.129 4.320 -0.005 0.000 0.217 157 A C 2.527 180.046 177.584 -0.107 0.000 1.181 157 A CA 1.770 53.737 52.037 -0.117 0.000 0.623 157 A CB -0.587 18.353 19.000 -0.100 0.000 0.818 157 A HN 0.398 nan 8.150 nan 0.000 0.443 158 A N -0.658 122.117 122.820 -0.075 0.000 1.902 158 A HA -0.008 4.308 4.320 -0.005 0.000 0.217 158 A C 2.125 179.689 177.584 -0.033 0.000 1.181 158 A CA 1.672 53.690 52.037 -0.031 0.000 0.623 158 A CB -0.587 18.433 19.000 0.033 0.000 0.818 158 A HN 0.612 nan 8.150 nan 0.000 0.443 159 L N -0.079 121.153 121.223 0.014 0.000 2.017 159 L HA -0.129 4.207 4.340 -0.005 0.000 0.208 159 L C 2.502 179.220 176.870 -0.254 0.000 1.073 159 L CA 2.453 57.268 54.840 -0.041 0.000 0.745 159 L CB -0.575 41.521 42.059 0.063 0.000 0.894 159 L HN 0.490 nan 8.230 nan 0.000 0.432 160 R N -1.394 118.909 120.500 -0.327 0.000 2.081 160 R HA -0.160 4.176 4.340 -0.005 0.000 0.235 160 R C 2.025 178.013 176.300 -0.521 0.000 1.131 160 R CA 2.017 57.743 56.100 -0.623 0.000 0.960 160 R CB -0.447 29.548 30.300 -0.508 0.000 0.856 160 R HN 0.415 nan 8.270 nan 0.000 0.436 161 T N 0.756 115.133 114.554 -0.294 0.000 2.652 161 T HA -0.153 4.194 4.350 -0.005 0.000 0.267 161 T C 1.873 176.436 174.700 -0.228 0.000 1.039 161 T CA 1.505 63.478 62.100 -0.210 0.000 1.153 161 T CB -0.437 68.356 68.868 -0.124 0.000 0.863 161 T HN 0.482 nan 8.240 nan 0.000 0.428 162 A N 1.593 124.279 122.820 -0.223 0.000 1.917 162 A HA 0.021 4.338 4.320 -0.005 0.000 0.219 162 A C 2.660 180.073 177.584 -0.286 0.000 1.182 162 A CA 2.108 54.001 52.037 -0.241 0.000 0.633 162 A CB -1.221 17.666 19.000 -0.188 0.000 0.819 162 A HN 0.536 nan 8.150 nan 0.000 0.448 163 A N 0.342 122.942 122.820 -0.367 0.000 1.865 163 A HA -0.244 4.073 4.320 -0.005 0.000 0.217 163 A C 1.947 179.381 177.584 -0.250 0.000 1.191 163 A CA 1.930 53.727 52.037 -0.399 0.000 0.623 163 A CB -0.719 17.732 19.000 -0.915 0.000 0.826 163 A HN 0.566 nan 8.150 nan 0.000 0.444 164 N N 0.195 118.740 118.700 -0.259 0.000 2.104 164 N HA -0.117 4.620 4.740 -0.005 0.000 0.190 164 N C 1.671 177.127 175.510 -0.090 0.000 1.024 164 N CA 1.509 54.505 53.050 -0.090 0.000 0.853 164 N CB -0.566 37.877 38.487 -0.073 0.000 1.008 164 N HN 0.530 nan 8.380 nan 0.000 0.424 165 L N -0.001 121.115 121.223 -0.178 0.000 2.056 165 L HA -0.137 4.200 4.340 -0.005 0.000 0.207 165 L C 2.488 179.182 176.870 -0.293 0.000 1.078 165 L CA 0.720 55.410 54.840 -0.250 0.000 0.749 165 L CB -0.477 41.327 42.059 -0.426 0.000 0.901 165 L HN 0.197 nan 8.230 nan 0.000 0.433 166 C N -0.012 119.122 119.300 -0.276 0.000 2.413 166 C HA -0.168 4.289 4.460 -0.005 0.000 0.276 166 C C 2.751 177.728 174.990 -0.022 0.000 1.248 166 C CA 0.723 59.639 59.018 -0.169 0.000 1.742 166 C CB -0.752 26.912 27.740 -0.126 0.000 2.017 166 C HN 0.428 nan 8.230 nan 0.000 0.481 167 L N 0.404 121.629 121.223 0.002 0.000 2.217 167 L HA 0.004 4.341 4.340 -0.005 0.000 0.211 167 L C 2.751 179.665 176.870 0.074 0.000 1.107 167 L CA 1.385 56.260 54.840 0.059 0.000 0.783 167 L CB -0.995 41.119 42.059 0.091 0.000 0.919 167 L HN 0.506 nan 8.230 nan 0.000 0.442 168 G N -1.180 107.664 108.800 0.073 0.000 2.440 168 G HA2 -0.263 3.693 3.960 -0.005 0.000 0.218 168 G HA3 -0.263 3.693 3.960 -0.005 0.000 0.218 168 G C 1.412 176.421 174.900 0.182 0.000 1.154 168 G CA 0.620 45.790 45.100 0.116 0.000 0.767 168 G HN 0.426 nan 8.290 nan 0.000 0.552 169 H N -0.110 118.985 119.070 0.042 0.000 2.357 169 H HA -0.063 4.488 4.556 -0.008 0.000 0.301 169 H C 2.995 178.345 175.328 0.037 0.000 1.082 169 H CA 1.337 57.420 56.048 0.059 0.000 1.342 169 H CB 0.082 29.903 29.762 0.097 0.000 1.389 169 H HN 0.293 nan 8.280 nan 0.000 0.511 170 T N 0.789 115.429 114.554 0.144 0.000 2.665 170 T HA -0.222 4.125 4.350 -0.005 0.000 0.268 170 T C 2.253 176.983 174.700 0.051 0.000 1.035 170 T CA 1.268 63.415 62.100 0.079 0.000 1.151 170 T CB -0.499 68.409 68.868 0.067 0.000 0.862 170 T HN 0.451 nan 8.240 nan 0.000 0.438 171 A N 1.263 124.114 122.820 0.052 0.000 2.076 171 A HA -0.116 4.201 4.320 -0.005 0.000 0.220 171 A C 2.206 179.798 177.584 0.013 0.000 1.160 171 A CA 1.268 53.325 52.037 0.032 0.000 0.653 171 A CB -0.374 18.649 19.000 0.037 0.000 0.801 171 A HN 0.440 nan 8.150 nan 0.000 0.455 172 R N -1.717 118.782 120.500 -0.002 0.000 2.362 172 R HA 0.237 4.574 4.340 -0.005 0.000 0.227 172 R C 1.030 177.307 176.300 -0.039 0.000 0.905 172 R CA 0.470 56.548 56.100 -0.037 0.000 1.067 172 R CB 0.103 30.349 30.300 -0.089 0.000 1.078 172 R HN 0.641 nan 8.270 nan 0.000 0.516 173 G N 2.225 111.018 108.800 -0.013 0.000 2.176 173 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.252 173 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.252 173 G C -0.229 174.665 174.900 -0.010 0.000 1.024 173 G CA 0.302 45.399 45.100 -0.006 0.000 0.755 173 G HN 0.240 nan 8.290 nan 0.000 0.507 174 K N 0.414 120.805 120.400 -0.014 0.000 2.221 174 K HA 0.510 4.826 4.320 -0.005 0.000 0.258 174 K C -2.558 174.107 176.600 0.109 0.000 0.944 174 K CA -2.305 53.976 56.287 -0.010 0.000 0.823 174 K CB 2.042 34.420 32.500 -0.203 0.000 1.113 174 K HN -0.059 nan 8.250 nan 0.000 0.431 175 P HA -0.005 nan 4.420 nan 0.000 0.268 175 P C -1.457 175.980 177.300 0.227 0.000 1.204 175 P CA -0.035 63.141 63.100 0.126 0.000 0.768 175 P CB 0.802 32.551 31.700 0.081 0.000 0.842 176 A N 4.046 126.956 122.820 0.149 0.000 2.359 176 A HA 0.666 4.983 4.320 -0.005 0.000 0.303 176 A C -0.584 177.016 177.584 0.027 0.000 1.066 176 A CA -0.618 51.470 52.037 0.086 0.000 0.730 176 A CB 1.198 20.191 19.000 -0.012 0.000 1.211 176 A HN 0.336 nan 8.150 nan 0.000 0.439 177 R N 2.928 123.446 120.500 0.031 0.000 2.473 177 R HA 0.458 4.794 4.340 -0.005 0.000 0.303 177 R C -1.454 174.847 176.300 0.001 0.000 1.002 177 R CA -0.227 55.874 56.100 0.002 0.000 0.884 177 R CB 1.192 31.495 30.300 0.006 0.000 1.173 177 R HN 0.698 nan 8.270 nan 0.000 0.464 178 I N 3.900 124.445 120.570 -0.040 0.000 2.362 178 I HA 0.208 4.375 4.170 -0.005 0.000 0.289 178 I C 0.008 176.094 176.117 -0.053 0.000 0.994 178 I CA -1.261 60.012 61.300 -0.045 0.000 1.158 178 I CB 1.820 39.741 38.000 -0.132 0.000 1.315 178 I HN 0.235 nan 8.210 nan 0.000 0.451 179 L N 9.065 130.270 121.223 -0.029 0.000 2.385 179 L HA 0.264 4.601 4.340 -0.005 0.000 0.281 179 L C -0.443 176.413 176.870 -0.024 0.000 1.106 179 L CA 0.265 55.085 54.840 -0.033 0.000 0.856 179 L CB 0.683 42.732 42.059 -0.017 0.000 1.186 179 L HN 0.311 nan 8.230 nan 0.000 0.453 180 V N 6.991 126.880 119.914 -0.041 0.000 2.347 180 V HA 0.459 4.575 4.120 -0.005 0.000 0.280 180 V C -0.310 175.864 176.094 0.133 0.000 1.021 180 V CA -0.569 61.745 62.300 0.023 0.000 0.847 180 V CB 1.212 33.020 31.823 -0.026 0.000 0.990 180 V HN 0.671 nan 8.190 nan 0.000 0.444 181 L N 4.991 126.327 121.223 0.188 0.000 2.410 181 L HA 0.967 5.304 4.340 -0.005 0.000 0.270 181 L C -0.220 176.795 176.870 0.242 0.000 0.983 181 L CA -0.344 54.628 54.840 0.220 0.000 0.822 181 L CB 1.802 43.960 42.059 0.164 0.000 1.285 181 L HN 0.707 nan 8.230 nan 0.000 0.409 182 A N 4.781 127.729 122.820 0.212 0.000 2.356 182 A HA 0.818 5.135 4.320 -0.005 0.000 0.310 182 A C -1.907 175.721 177.584 0.073 0.000 1.075 182 A CA -0.477 51.626 52.037 0.109 0.000 0.746 182 A CB 1.439 20.398 19.000 -0.069 0.000 1.221 182 A HN 0.811 nan 8.150 nan 0.000 0.443 183 L N 1.859 123.110 121.223 0.048 0.000 2.439 183 L HA 0.693 5.030 4.340 -0.005 0.000 0.270 183 L C -1.210 175.613 176.870 -0.077 0.000 0.972 183 L CA -0.042 54.734 54.840 -0.107 0.000 0.836 183 L CB 1.804 43.652 42.059 -0.351 0.000 1.255 183 L HN 0.664 nan 8.230 nan 0.000 0.404 184 E N 4.746 124.901 120.200 -0.074 0.000 2.256 184 E HA 0.528 4.875 4.350 -0.005 0.000 0.268 184 E C -1.343 175.254 176.600 -0.005 0.000 0.877 184 E CA -0.571 55.827 56.400 -0.004 0.000 0.757 184 E CB 2.822 32.508 29.700 -0.024 0.000 1.183 184 E HN 0.368 nan 8.360 nan 0.000 0.418 185 V N 2.655 122.620 119.914 0.085 0.000 2.327 185 V HA 0.083 4.200 4.120 -0.005 0.000 0.272 185 V C 0.923 177.086 176.094 0.116 0.000 1.019 185 V CA -0.214 62.130 62.300 0.072 0.000 0.814 185 V CB 0.830 32.683 31.823 0.050 0.000 1.040 185 V HN 0.754 nan 8.190 nan 0.000 0.440 186 S N 1.167 116.917 115.700 0.083 0.000 2.497 186 S HA -0.088 4.379 4.470 -0.005 0.000 0.218 186 S C 1.896 176.562 174.600 0.109 0.000 1.023 186 S CA 0.664 58.917 58.200 0.088 0.000 0.913 186 S CB 0.032 63.248 63.200 0.027 0.000 0.800 186 S HN 0.763 nan 8.310 nan 0.000 0.505 187 T N 1.107 115.714 114.554 0.089 0.000 2.962 187 T HA -0.104 4.242 4.350 -0.005 0.000 0.270 187 T C 1.912 176.638 174.700 0.043 0.000 1.088 187 T CA 1.572 63.715 62.100 0.071 0.000 1.127 187 T CB -1.369 67.530 68.868 0.051 0.000 0.883 187 T HN 0.591 nan 8.240 nan 0.000 0.493 188 T N 0.068 114.642 114.554 0.033 0.000 3.007 188 T HA 0.123 4.470 4.350 -0.005 0.000 0.270 188 T C 1.597 176.326 174.700 0.049 0.000 1.107 188 T CA 0.543 62.649 62.100 0.010 0.000 1.118 188 T CB -0.652 68.224 68.868 0.012 0.000 0.889 188 T HN 0.381 nan 8.240 nan 0.000 0.506 189 M N 0.845 120.500 119.600 0.093 0.000 2.505 189 M HA 0.279 4.755 4.480 -0.005 0.000 0.230 189 M C 2.040 178.393 176.300 0.090 0.000 1.153 189 M CA -0.133 55.231 55.300 0.107 0.000 0.997 189 M CB 0.082 32.787 32.600 0.174 0.000 1.606 189 M HN 0.159 nan 8.290 nan 0.000 0.481 190 V N 0.910 120.867 119.914 0.072 0.000 2.332 190 V HA -0.275 3.841 4.120 -0.005 0.000 0.248 190 V C 2.408 178.542 176.094 0.066 0.000 1.055 190 V CA 2.044 64.387 62.300 0.072 0.000 1.038 190 V CB -0.267 31.594 31.823 0.062 0.000 0.651 190 V HN 0.484 nan 8.190 nan 0.000 0.450 191 R N -0.153 120.373 120.500 0.042 0.000 2.115 191 R HA -0.066 4.271 4.340 -0.005 0.000 0.230 191 R C 2.627 178.956 176.300 0.048 0.000 1.111 191 R CA 1.499 57.620 56.100 0.036 0.000 0.976 191 R CB -1.150 29.120 30.300 -0.049 0.000 0.870 191 R HN 0.646 nan 8.270 nan 0.000 0.445 192 S N 0.995 116.716 115.700 0.034 0.000 2.348 192 S HA -0.142 4.325 4.470 -0.005 0.000 0.221 192 S C 1.701 176.322 174.600 0.036 0.000 1.033 192 S CA 1.125 59.341 58.200 0.028 0.000 1.010 192 S CB 0.054 63.268 63.200 0.023 0.000 0.891 192 S HN 0.195 nan 8.310 nan 0.000 0.442 193 E N 1.213 121.448 120.200 0.057 0.000 2.085 193 E HA -0.090 4.256 4.350 -0.005 0.000 0.194 193 E C 2.197 178.806 176.600 0.015 0.000 0.994 193 E CA 1.018 57.451 56.400 0.055 0.000 0.801 193 E CB -0.633 29.119 29.700 0.086 0.000 0.743 193 E HN 0.551 nan 8.360 nan 0.000 0.453 194 L N 0.513 121.747 121.223 0.019 0.000 2.012 194 L HA -0.221 4.116 4.340 -0.005 0.000 0.210 194 L C 2.633 179.375 176.870 -0.214 0.000 1.073 194 L CA 1.506 56.313 54.840 -0.055 0.000 0.748 194 L CB -0.395 41.722 42.059 0.096 0.000 0.891 194 L HN 0.143 nan 8.230 nan 0.000 0.431 195 E N -0.226 119.943 120.200 -0.052 0.000 2.077 195 E HA -0.204 4.143 4.350 -0.005 0.000 0.193 195 E C 2.268 178.832 176.600 -0.059 0.000 0.989 195 E CA 1.515 57.899 56.400 -0.026 0.000 0.800 195 E CB 0.092 29.836 29.700 0.073 0.000 0.746 195 E HN 0.275 nan 8.360 nan 0.000 0.452 196 S N -0.121 115.558 115.700 -0.034 0.000 2.382 196 S HA -0.124 4.342 4.470 -0.005 0.000 0.228 196 S C 1.851 176.429 174.600 -0.037 0.000 1.027 196 S CA 1.056 59.243 58.200 -0.022 0.000 0.991 196 S CB -0.193 63.008 63.200 0.003 0.000 0.823 196 S HN 0.268 nan 8.310 nan 0.000 0.469 197 I N 1.243 121.776 120.570 -0.062 0.000 2.163 197 I HA -0.188 3.979 4.170 -0.005 0.000 0.240 197 I C 2.352 178.416 176.117 -0.088 0.000 1.081 197 I CA 1.508 62.771 61.300 -0.062 0.000 1.353 197 I CB -0.412 37.550 38.000 -0.065 0.000 1.054 197 I HN 0.235 nan 8.210 nan 0.000 0.407 198 D N 0.891 121.185 120.400 -0.176 0.000 2.092 198 D HA -0.209 4.427 4.640 -0.005 0.000 0.193 198 D C 2.127 178.391 176.300 -0.060 0.000 0.994 198 D CA 1.842 55.745 54.000 -0.162 0.000 0.828 198 D CB 0.037 40.626 40.800 -0.351 0.000 0.963 198 D HN 0.308 nan 8.370 nan 0.000 0.450 199 A N -0.381 122.412 122.820 -0.044 0.000 1.898 199 A HA 0.047 4.364 4.320 -0.005 0.000 0.214 199 A C 2.299 179.880 177.584 -0.005 0.000 1.183 199 A CA 0.807 52.840 52.037 -0.007 0.000 0.622 199 A CB -0.618 18.386 19.000 0.005 0.000 0.824 199 A HN 0.351 nan 8.150 nan 0.000 0.444 200 L N -1.119 120.098 121.223 -0.010 0.000 2.509 200 L HA 0.001 4.338 4.340 -0.005 0.000 0.222 200 L C 0.302 177.172 176.870 -0.000 0.000 1.123 200 L CA 0.071 54.910 54.840 -0.002 0.000 0.856 200 L CB -0.043 42.017 42.059 0.002 0.000 0.985 200 L HN 0.351 nan 8.230 nan 0.000 0.456 201 Q N 1.216 121.012 119.800 -0.007 0.000 2.435 201 Q HA -0.213 4.124 4.340 -0.005 0.000 0.312 201 Q C -0.172 175.831 176.000 0.004 0.000 1.333 201 Q CA 1.099 56.900 55.803 -0.003 0.000 0.883 201 Q CB -1.832 26.907 28.738 0.002 0.000 1.170 201 Q HN 0.736 nan 8.270 nan 0.000 0.443 202 E N -1.709 118.494 120.200 0.005 0.000 2.207 202 E HA 0.552 4.898 4.350 -0.005 0.000 0.270 202 E C 0.026 176.635 176.600 0.016 0.000 0.927 202 E CA -0.732 55.677 56.400 0.015 0.000 0.799 202 E CB 1.173 30.885 29.700 0.021 0.000 1.172 202 E HN 0.129 nan 8.360 nan 0.000 0.404 203 T N 1.340 115.908 114.554 0.023 0.000 2.987 203 T HA 0.236 4.583 4.350 -0.005 0.000 0.288 203 T C -0.250 174.472 174.700 0.035 0.000 0.981 203 T CA -0.783 61.333 62.100 0.026 0.000 1.031 203 T CB -0.222 68.664 68.868 0.031 0.000 0.976 203 T HN 0.403 nan 8.240 nan 0.000 0.612 204 R N 3.806 124.328 120.500 0.036 0.000 2.198 204 R HA 0.389 4.726 4.340 -0.005 0.000 0.339 204 R C 1.318 177.655 176.300 0.062 0.000 1.020 204 R CA -0.481 55.652 56.100 0.056 0.000 0.864 204 R CB 0.777 31.112 30.300 0.059 0.000 1.105 204 R HN 0.850 nan 8.270 nan 0.000 0.463 205 I N -0.261 120.354 120.570 0.074 0.000 3.875 205 I HA 0.248 4.415 4.170 -0.005 0.000 0.329 205 I C 1.383 177.560 176.117 0.101 0.000 1.295 205 I CA 0.072 61.411 61.300 0.065 0.000 1.129 205 I CB 0.468 38.497 38.000 0.048 0.000 1.008 205 I HN 0.599 nan 8.210 nan 0.000 0.413 206 G N 3.296 112.198 108.800 0.171 0.000 2.446 206 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.217 206 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.217 206 G C 1.548 176.609 174.900 0.268 0.000 1.168 206 G CA 1.492 46.776 45.100 0.307 0.000 0.771 206 G HN 0.707 nan 8.290 nan 0.000 0.551 207 I N -0.557 120.111 120.570 0.162 0.000 2.657 207 I HA 0.010 4.177 4.170 -0.005 0.000 0.261 207 I C 2.607 178.769 176.117 0.075 0.000 1.212 207 I CA 1.341 62.713 61.300 0.121 0.000 1.453 207 I CB -0.287 37.758 38.000 0.075 0.000 1.092 207 I HN 0.152 nan 8.210 nan 0.000 0.452 208 A N 0.857 123.702 122.820 0.042 0.000 2.132 208 A HA 0.309 4.626 4.320 -0.005 0.000 0.213 208 A C 2.195 179.738 177.584 -0.068 0.000 1.154 208 A CA 0.542 52.567 52.037 -0.020 0.000 0.753 208 A CB -0.165 18.814 19.000 -0.035 0.000 0.826 208 A HN 0.487 nan 8.150 nan 0.000 0.469 209 L N -2.389 118.775 121.223 -0.098 0.000 2.445 209 L HA 0.322 4.659 4.340 -0.005 0.000 0.207 209 L C -0.036 176.644 176.870 -0.317 0.000 1.053 209 L CA -0.065 54.594 54.840 -0.301 0.000 0.841 209 L CB -0.004 41.691 42.059 -0.606 0.000 1.074 209 L HN 0.241 nan 8.230 nan 0.000 0.479 210 F N 0.468 120.427 119.950 0.015 0.000 2.379 210 F HA 0.370 4.893 4.527 -0.006 0.000 0.332 210 F C 0.783 176.600 175.800 0.029 0.000 1.096 210 F CA -0.476 57.535 58.000 0.020 0.000 1.105 210 F CB 1.459 40.457 39.000 -0.004 0.000 1.189 210 F HN -0.067 nan 8.300 nan 0.000 0.515 211 S N -0.209 115.642 115.700 0.252 0.000 2.840 211 S HA 0.659 5.126 4.470 -0.005 0.000 0.307 211 S C -1.796 172.910 174.600 0.177 0.000 1.180 211 S CA -1.134 57.174 58.200 0.180 0.000 0.846 211 S CB 2.058 65.355 63.200 0.161 0.000 1.233 211 S HN 0.377 nan 8.310 nan 0.000 0.548 212 D N -0.068 120.432 120.400 0.166 0.000 2.248 212 D HA 0.734 5.371 4.640 -0.005 0.000 0.246 212 D C -0.810 175.568 176.300 0.130 0.000 1.027 212 D CA -0.142 53.926 54.000 0.114 0.000 0.853 212 D CB 1.549 42.395 40.800 0.076 0.000 1.243 212 D HN 0.770 nan 8.370 nan 0.000 0.462 213 C N 1.022 120.319 119.300 -0.005 0.000 3.289 213 C HA 0.724 5.181 4.460 -0.005 0.000 0.354 213 C C -1.660 173.222 174.990 -0.180 0.000 1.201 213 C CA -0.357 58.560 59.018 -0.168 0.000 1.199 213 C CB 0.717 28.266 27.740 -0.319 0.000 1.511 213 C HN 0.762 nan 8.230 nan 0.000 0.506 214 A N 2.902 125.592 122.820 -0.217 0.000 2.365 214 A HA 0.986 5.303 4.320 -0.005 0.000 0.318 214 A C -0.383 177.125 177.584 -0.127 0.000 1.091 214 A CA 0.262 52.217 52.037 -0.138 0.000 0.763 214 A CB 1.528 20.468 19.000 -0.099 0.000 1.248 214 A HN 2.120 nan 8.150 nan 0.000 0.442 215 S N 0.151 115.843 115.700 -0.013 0.000 2.564 215 S HA 0.919 5.386 4.470 -0.005 0.000 0.274 215 S C -0.652 174.086 174.600 0.230 0.000 1.124 215 S CA -0.107 58.143 58.200 0.083 0.000 0.869 215 S CB 1.737 65.013 63.200 0.127 0.000 1.105 215 S HN 2.346 nan 8.310 nan 0.000 0.472 216 A N 0.924 123.830 122.820 0.142 0.000 2.549 216 A HA 0.882 5.199 4.320 -0.005 0.000 0.297 216 A C -0.517 176.933 177.584 -0.224 0.000 1.061 216 A CA -0.440 51.611 52.037 0.023 0.000 0.690 216 A CB 1.390 20.398 19.000 0.013 0.000 1.287 216 A HN 2.170 nan 8.150 nan 0.000 0.402 217 V N -0.434 119.217 119.914 -0.438 0.000 3.040 217 V HA 0.813 4.930 4.120 -0.005 0.000 0.312 217 V C -0.925 175.021 176.094 -0.246 0.000 1.115 217 V CA -1.033 61.020 62.300 -0.411 0.000 0.998 217 V CB 1.842 33.267 31.823 -0.664 0.000 1.042 217 V HN 0.697 nan 8.190 nan 0.000 0.433 218 I N 3.350 123.820 120.570 -0.166 0.000 2.336 218 I HA 0.507 4.673 4.170 -0.005 0.000 0.292 218 I C -0.452 175.597 176.117 -0.113 0.000 0.991 218 I CA -0.376 60.856 61.300 -0.114 0.000 1.227 218 I CB 1.285 39.242 38.000 -0.072 0.000 1.366 218 I HN 0.639 nan 8.210 nan 0.000 0.466 219 L N 5.910 127.067 121.223 -0.110 0.000 2.322 219 L HA 0.522 4.859 4.340 -0.005 0.000 0.281 219 L C -0.042 176.785 176.870 -0.072 0.000 1.014 219 L CA 0.244 55.027 54.840 -0.095 0.000 0.815 219 L CB 1.642 43.627 42.059 -0.122 0.000 1.247 219 L HN 0.651 nan 8.230 nan 0.000 0.421 220 S N 2.452 118.125 115.700 -0.046 0.000 2.532 220 S HA 0.441 4.908 4.470 -0.005 0.000 0.301 220 S C 0.447 175.039 174.600 -0.013 0.000 1.083 220 S CA -0.629 57.556 58.200 -0.026 0.000 1.025 220 S CB 0.999 64.190 63.200 -0.014 0.000 1.056 220 S HN 0.783 nan 8.310 nan 0.000 0.494 221 N N 2.545 121.245 118.700 -0.000 0.000 2.322 221 N HA 0.190 4.927 4.740 -0.005 0.000 0.194 221 N C 1.234 176.760 175.510 0.026 0.000 1.126 221 N CA 0.891 53.952 53.050 0.018 0.000 0.845 221 N CB -0.116 38.390 38.487 0.032 0.000 0.976 221 N HN 1.070 nan 8.380 nan 0.000 0.475 222 G N 0.545 109.357 108.800 0.020 0.000 2.304 222 G HA2 -0.301 3.655 3.960 -0.005 0.000 0.252 222 G HA3 -0.301 3.655 3.960 -0.005 0.000 0.252 222 G C 0.024 174.937 174.900 0.021 0.000 1.014 222 G CA 0.326 45.437 45.100 0.018 0.000 0.619 222 G HN 0.411 nan 8.290 nan 0.000 0.525 223 I N 1.643 122.231 120.570 0.030 0.000 2.533 223 I HA 0.383 4.550 4.170 -0.005 0.000 0.284 223 I C 1.743 177.877 176.117 0.029 0.000 1.109 223 I CA 1.552 62.870 61.300 0.031 0.000 1.412 223 I CB 0.722 38.746 38.000 0.040 0.000 1.396 223 I HN 0.994 nan 8.210 nan 0.000 0.543 224 G N 4.017 112.830 108.800 0.021 0.000 2.195 224 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.246 224 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.246 224 G C 0.158 175.065 174.900 0.012 0.000 0.984 224 G CA -0.512 44.598 45.100 0.018 0.000 0.633 224 G HN 0.609 nan 8.290 nan 0.000 0.525 225 E N 1.073 121.280 120.200 0.011 0.000 2.344 225 E HA 0.482 4.829 4.350 -0.005 0.000 0.270 225 E C 0.776 177.378 176.600 0.004 0.000 1.021 225 E CA 0.350 56.754 56.400 0.006 0.000 0.887 225 E CB 1.204 30.906 29.700 0.004 0.000 0.997 225 E HN 0.789 nan 8.360 nan 0.000 0.429 226 A N 6.380 129.201 122.820 0.001 0.000 2.522 226 A HA 0.160 4.476 4.320 -0.005 0.000 0.256 226 A C -1.769 175.814 177.584 -0.001 0.000 1.086 226 A CA -0.990 51.047 52.037 -0.000 0.000 0.763 226 A CB -0.508 18.491 19.000 -0.002 0.000 1.024 226 A HN 0.338 nan 8.150 nan 0.000 0.502 227 P HA 0.113 nan 4.420 nan 0.000 0.269 227 P C 0.904 178.201 177.300 -0.004 0.000 1.211 227 P CA 1.314 64.413 63.100 -0.001 0.000 0.781 227 P CB 0.321 32.021 31.700 -0.000 0.000 0.877 228 G N -0.123 108.674 108.800 -0.005 0.000 2.198 228 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.260 228 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.260 228 G C 0.152 175.045 174.900 -0.011 0.000 1.025 228 G CA 0.414 45.509 45.100 -0.008 0.000 0.769 228 G HN 0.678 nan 8.290 nan 0.000 0.507 229 K N 1.411 121.804 120.400 -0.011 0.000 2.298 229 K HA 0.505 4.822 4.320 -0.005 0.000 0.280 229 K C -1.143 175.445 176.600 -0.020 0.000 1.032 229 K CA -1.404 54.875 56.287 -0.014 0.000 0.958 229 K CB 0.729 33.223 32.500 -0.011 0.000 0.978 229 K HN 0.197 nan 8.250 nan 0.000 0.472 230 P HA 0.277 nan 4.420 nan 0.000 0.274 230 P C -1.453 175.822 177.300 -0.041 0.000 1.231 230 P CA -0.590 62.488 63.100 -0.036 0.000 0.790 230 P CB 1.568 33.244 31.700 -0.039 0.000 0.951 231 A N 1.225 124.012 122.820 -0.055 0.000 2.527 231 A HA 0.575 4.892 4.320 -0.005 0.000 0.293 231 A C 0.540 178.058 177.584 -0.109 0.000 1.117 231 A CA -0.596 51.405 52.037 -0.060 0.000 0.723 231 A CB 0.766 19.743 19.000 -0.038 0.000 1.313 231 A HN 0.309 nan 8.150 nan 0.000 0.411 232 I N -0.758 119.731 120.570 -0.134 0.000 2.556 232 I HA 0.166 4.333 4.170 -0.005 0.000 0.251 232 I C -0.256 175.574 176.117 -0.479 0.000 1.105 232 I CA 1.089 62.200 61.300 -0.315 0.000 1.436 232 I CB -0.273 37.534 38.000 -0.320 0.000 1.139 232 I HN 0.555 nan 8.210 nan 0.000 0.438 233 Y N -0.119 120.151 120.300 -0.050 0.000 2.524 233 Y HA 0.469 5.016 4.550 -0.005 0.000 0.347 233 Y C -0.711 175.165 175.900 -0.040 0.000 1.005 233 Y CA -1.563 56.507 58.100 -0.050 0.000 1.025 233 Y CB 1.222 39.660 38.460 -0.037 0.000 1.275 233 Y HN -0.137 nan 8.280 nan 0.000 0.460 234 D N 2.248 122.727 120.400 0.132 0.000 2.168 234 D HA 0.259 4.896 4.640 -0.005 0.000 0.246 234 D C -1.061 175.304 176.300 0.109 0.000 1.050 234 D CA -0.492 53.561 54.000 0.089 0.000 0.857 234 D CB 2.572 43.403 40.800 0.052 0.000 1.169 234 D HN 0.322 nan 8.370 nan 0.000 0.453 235 L N 3.213 124.500 121.223 0.107 0.000 2.261 235 L HA 0.182 4.519 4.340 -0.005 0.000 0.289 235 L C 0.451 177.424 176.870 0.171 0.000 1.059 235 L CA 0.060 54.984 54.840 0.139 0.000 0.816 235 L CB 0.374 42.518 42.059 0.142 0.000 1.191 235 L HN 0.415 nan 8.230 nan 0.000 0.431 236 L N 4.539 125.841 121.223 0.131 0.000 2.298 236 L HA 0.478 4.815 4.340 -0.005 0.000 0.209 236 L C 1.050 177.889 176.870 -0.052 0.000 1.084 236 L CA 0.482 55.357 54.840 0.058 0.000 0.816 236 L CB -0.296 41.797 42.059 0.056 0.000 0.967 236 L HN 0.795 nan 8.230 nan 0.000 0.460 237 G N -1.134 107.655 108.800 -0.018 0.000 2.441 237 G HA2 0.402 4.359 3.960 -0.005 0.000 0.294 237 G HA3 0.402 4.359 3.960 -0.005 0.000 0.294 237 G C -2.598 172.312 174.900 0.017 0.000 1.393 237 G CA -0.454 44.455 45.100 -0.317 0.000 0.796 237 G HN 0.105 nan 8.290 nan 0.000 0.494 238 W N -0.969 120.289 121.300 -0.069 0.000 3.146 238 W HA 0.850 5.507 4.660 -0.005 0.000 0.319 238 W C -1.025 175.451 176.519 -0.072 0.000 1.258 238 W CA -1.064 56.237 57.345 -0.074 0.000 1.189 238 W CB 1.294 30.718 29.460 -0.061 0.000 1.412 238 W HN 0.540 nan 8.180 nan 0.000 0.567 239 E N 2.061 122.357 120.200 0.160 0.000 2.356 239 E HA 0.363 4.710 4.350 -0.005 0.000 0.275 239 E C -1.214 175.435 176.600 0.081 0.000 0.904 239 E CA -0.947 55.500 56.400 0.078 0.000 0.757 239 E CB 2.526 32.222 29.700 -0.006 0.000 1.232 239 E HN 0.563 nan 8.360 nan 0.000 0.442 240 N N 0.857 119.596 118.700 0.065 0.000 2.308 240 N HA 0.503 5.240 4.740 -0.005 0.000 0.283 240 N C -0.780 174.743 175.510 0.022 0.000 1.105 240 N CA -0.729 52.338 53.050 0.028 0.000 0.840 240 N CB 2.603 41.110 38.487 0.034 0.000 1.633 240 N HN 0.308 nan 8.380 nan 0.000 0.476 241 R N 0.537 121.043 120.500 0.010 0.000 2.739 241 R HA 0.510 4.847 4.340 -0.005 0.000 0.271 241 R C -1.265 175.052 176.300 0.028 0.000 1.010 241 R CA -0.851 55.263 56.100 0.024 0.000 0.897 241 R CB 1.841 32.161 30.300 0.033 0.000 1.236 241 R HN 0.368 nan 8.270 nan 0.000 0.466 242 V N 2.706 122.643 119.914 0.037 0.000 2.459 242 V HA 0.420 4.537 4.120 -0.005 0.000 0.295 242 V C 0.520 176.647 176.094 0.056 0.000 1.029 242 V CA -0.816 61.511 62.300 0.046 0.000 0.874 242 V CB 1.759 33.606 31.823 0.040 0.000 0.985 242 V HN 0.539 nan 8.190 nan 0.000 0.438 243 I N 7.287 127.899 120.570 0.070 0.000 2.436 243 I HA 0.199 4.366 4.170 -0.005 0.000 0.289 243 I C -2.068 174.085 176.117 0.059 0.000 1.083 243 I CA -1.407 59.934 61.300 0.069 0.000 1.372 243 I CB 0.884 38.931 38.000 0.079 0.000 1.408 243 I HN 0.417 nan 8.210 nan 0.000 0.516 244 P HA -0.001 nan 4.420 nan 0.000 0.269 244 P C -0.566 176.778 177.300 0.073 0.000 1.209 244 P CA 0.065 63.200 63.100 0.057 0.000 0.776 244 P CB 0.300 32.029 31.700 0.048 0.000 0.876 245 D N 0.552 121.004 120.400 0.088 0.000 2.686 245 D HA -0.139 4.498 4.640 -0.005 0.000 0.235 245 D C -0.075 176.359 176.300 0.224 0.000 1.160 245 D CA 1.460 55.542 54.000 0.137 0.000 0.645 245 D CB -1.689 39.175 40.800 0.107 0.000 1.039 245 D HN 0.518 nan 8.370 nan 0.000 0.423 246 S N -2.444 113.341 115.700 0.141 0.000 2.937 246 S HA 0.246 4.713 4.470 -0.005 0.000 0.252 246 S C 1.134 175.718 174.600 -0.027 0.000 1.022 246 S CA -0.582 57.619 58.200 0.001 0.000 1.079 246 S CB 0.736 63.923 63.200 -0.022 0.000 1.035 246 S HN 0.042 nan 8.310 nan 0.000 0.594 247 E N 2.403 122.683 120.200 0.133 0.000 2.110 247 E HA -0.168 4.178 4.350 -0.005 0.000 0.193 247 E C 1.826 178.488 176.600 0.104 0.000 0.988 247 E CA 1.712 58.181 56.400 0.115 0.000 0.804 247 E CB -0.377 29.406 29.700 0.138 0.000 0.745 247 E HN 0.868 nan 8.360 nan 0.000 0.458 248 H N -0.410 118.682 119.070 0.037 0.000 2.555 248 H HA 0.104 4.657 4.556 -0.006 0.000 0.269 248 H C 0.560 175.912 175.328 0.040 0.000 0.988 248 H CA 0.818 56.889 56.048 0.037 0.000 1.178 248 H CB 0.095 29.875 29.762 0.030 0.000 1.373 248 H HN 0.133 nan 8.280 nan 0.000 0.588 249 D N 0.561 120.725 120.400 -0.392 0.000 2.289 249 D HA 0.081 4.717 4.640 -0.005 0.000 0.207 249 D C 0.050 176.299 176.300 -0.085 0.000 0.966 249 D CA 0.302 54.140 54.000 -0.270 0.000 0.868 249 D CB 0.712 41.318 40.800 -0.324 0.000 0.943 249 D HN 0.225 nan 8.370 nan 0.000 0.514 250 L N -0.385 120.816 121.223 -0.036 0.000 2.614 250 L HA 0.553 4.890 4.340 -0.005 0.000 0.264 250 L C -0.681 176.215 176.870 0.044 0.000 0.940 250 L CA -0.106 54.743 54.840 0.015 0.000 0.903 250 L CB 1.890 43.955 42.059 0.009 0.000 1.306 250 L HN 0.016 nan 8.230 nan 0.000 0.410 251 G N 2.942 111.788 108.800 0.077 0.000 2.441 251 G HA2 0.508 4.464 3.960 -0.005 0.000 0.294 251 G HA3 0.508 4.464 3.960 -0.005 0.000 0.294 251 G C -2.130 172.911 174.900 0.236 0.000 1.393 251 G CA -0.505 44.668 45.100 0.121 0.000 0.796 251 G HN 0.516 nan 8.290 nan 0.000 0.494 252 F N 1.495 121.457 119.950 0.021 0.000 3.287 252 F HA 0.303 4.826 4.527 -0.006 0.000 0.379 252 F C -1.262 174.653 175.800 0.190 0.000 1.268 252 F CA -0.901 57.128 58.000 0.048 0.000 1.220 252 F CB 1.394 40.338 39.000 -0.094 0.000 1.687 252 F HN 0.277 nan 8.300 nan 0.000 0.648 253 D N 4.184 124.658 120.400 0.123 0.000 2.198 253 D HA 0.195 4.832 4.640 -0.005 0.000 0.245 253 D C -0.152 176.116 176.300 -0.053 0.000 1.079 253 D CA -0.022 54.024 54.000 0.077 0.000 0.854 253 D CB 2.921 43.744 40.800 0.038 0.000 1.148 253 D HN 0.220 nan 8.370 nan 0.000 0.456 254 V N 1.974 121.829 119.914 -0.097 0.000 2.872 254 V HA 0.062 4.179 4.120 -0.005 0.000 0.307 254 V C -0.107 175.739 176.094 -0.412 0.000 1.072 254 V CA 0.779 62.768 62.300 -0.518 0.000 1.148 254 V CB 1.216 32.820 31.823 -0.365 0.000 0.954 254 V HN 0.653 nan 8.190 nan 0.000 0.490 255 D N 4.221 124.295 120.400 -0.543 0.000 2.654 255 D HA 0.503 5.140 4.640 -0.005 0.000 0.231 255 D C -2.159 173.934 176.300 -0.345 0.000 1.239 255 D CA -0.913 52.881 54.000 -0.342 0.000 0.790 255 D CB 2.316 42.954 40.800 -0.271 0.000 1.480 255 D HN 0.268 nan 8.370 nan 0.000 0.442 256 P HA -0.086 nan 4.420 nan 0.000 0.223 256 P C 0.878 178.068 177.300 -0.183 0.000 1.144 256 P CA 1.047 64.031 63.100 -0.192 0.000 0.783 256 P CB 0.111 31.734 31.700 -0.128 0.000 0.771 257 M N -1.797 117.693 119.600 -0.183 0.000 2.431 257 M HA 0.271 4.748 4.480 -0.005 0.000 0.237 257 M C 1.098 177.298 176.300 -0.167 0.000 1.130 257 M CA 0.397 55.614 55.300 -0.138 0.000 1.002 257 M CB 0.474 33.021 32.600 -0.087 0.000 1.524 257 M HN 0.052 nan 8.290 nan 0.000 0.482 258 G N 0.503 109.104 108.800 -0.333 0.000 2.460 258 G HA2 -0.138 3.818 3.960 -0.005 0.000 0.208 258 G HA3 -0.138 3.818 3.960 -0.005 0.000 0.208 258 G C -1.619 172.826 174.900 -0.758 0.000 1.185 258 G CA -0.828 44.005 45.100 -0.445 0.000 1.262 258 G HN 0.355 nan 8.290 nan 0.000 0.522 259 W N 1.133 122.169 121.300 -0.441 0.000 3.022 259 W HA 0.633 5.290 4.660 -0.005 0.000 0.335 259 W C -0.561 175.588 176.519 -0.617 0.000 1.133 259 W CA -0.796 56.076 57.345 -0.788 0.000 1.219 259 W CB 2.160 30.535 29.460 -1.808 0.000 1.409 259 W HN 0.207 nan 8.180 nan 0.000 0.507 260 K N 2.382 122.672 120.400 -0.183 0.000 2.213 260 K HA 0.363 4.680 4.320 -0.005 0.000 0.270 260 K C -0.258 176.456 176.600 0.190 0.000 1.002 260 K CA -0.831 55.467 56.287 0.017 0.000 0.868 260 K CB 2.229 34.731 32.500 0.003 0.000 1.093 260 K HN 0.173 nan 8.250 nan 0.000 0.454 261 V N 3.295 123.399 119.914 0.318 0.000 2.585 261 V HA 0.043 4.160 4.120 -0.005 0.000 0.296 261 V C 0.316 176.530 176.094 0.201 0.000 1.035 261 V CA -0.348 62.154 62.300 0.336 0.000 1.084 261 V CB 0.929 32.905 31.823 0.255 0.000 0.953 261 V HN 0.351 nan 8.190 nan 0.000 0.483 262 V N 6.688 126.711 119.914 0.180 0.000 2.409 262 V HA 0.579 4.696 4.120 -0.005 0.000 0.291 262 V C -0.469 175.684 176.094 0.100 0.000 1.020 262 V CA -0.530 61.843 62.300 0.120 0.000 0.848 262 V CB 1.512 33.400 31.823 0.107 0.000 0.990 262 V HN 0.633 nan 8.190 nan 0.000 0.430 263 L N 5.736 127.008 121.223 0.082 0.000 2.680 263 L HA 0.534 4.870 4.340 -0.005 0.000 0.260 263 L C -0.052 176.842 176.870 0.041 0.000 0.975 263 L CA -0.002 54.878 54.840 0.067 0.000 0.920 263 L CB 1.753 43.876 42.059 0.107 0.000 1.234 263 L HN 0.742 nan 8.230 nan 0.000 0.429 264 S N 3.942 119.648 115.700 0.009 0.000 2.672 264 S HA 0.730 5.197 4.470 -0.005 0.000 0.276 264 S C -1.902 172.692 174.600 -0.009 0.000 1.207 264 S CA -0.880 57.320 58.200 0.001 0.000 1.002 264 S CB 1.173 64.358 63.200 -0.025 0.000 0.998 264 S HN 0.571 nan 8.310 nan 0.000 0.542 265 P HA 0.057 nan 4.420 nan 0.000 0.226 265 P C 1.039 178.322 177.300 -0.029 0.000 1.153 265 P CA 0.746 63.840 63.100 -0.011 0.000 0.777 265 P CB 0.033 31.734 31.700 0.000 0.000 0.794 266 R N -0.765 119.713 120.500 -0.036 0.000 2.189 266 R HA -0.020 4.317 4.340 -0.005 0.000 0.218 266 R C 1.953 178.207 176.300 -0.076 0.000 1.074 266 R CA 0.626 56.697 56.100 -0.050 0.000 0.991 266 R CB -0.987 29.281 30.300 -0.052 0.000 0.883 266 R HN 0.107 nan 8.270 nan 0.000 0.457 267 V N 2.337 122.202 119.914 -0.082 0.000 2.231 267 V HA -0.208 3.908 4.120 -0.005 0.000 0.248 267 V C -0.733 175.262 176.094 -0.166 0.000 1.054 267 V CA 2.115 64.350 62.300 -0.109 0.000 1.015 267 V CB -1.102 30.673 31.823 -0.080 0.000 0.638 267 V HN 0.291 nan 8.190 nan 0.000 0.444 268 P HA -0.037 nan 4.420 nan 0.000 0.226 268 P C 1.739 178.930 177.300 -0.181 0.000 1.153 268 P CA 1.054 64.034 63.100 -0.201 0.000 0.777 268 P CB 0.020 31.630 31.700 -0.150 0.000 0.794 269 V N 0.426 120.263 119.914 -0.127 0.000 2.283 269 V HA -0.192 3.925 4.120 -0.005 0.000 0.243 269 V C 2.769 178.802 176.094 -0.101 0.000 1.039 269 V CA 1.478 63.720 62.300 -0.097 0.000 1.016 269 V CB -1.260 30.525 31.823 -0.062 0.000 0.650 269 V HN -0.007 nan 8.190 nan 0.000 0.449 270 L N 0.297 121.458 121.223 -0.104 0.000 2.083 270 L HA -0.150 4.187 4.340 -0.005 0.000 0.209 270 L C 2.734 179.533 176.870 -0.119 0.000 1.083 270 L CA 1.570 56.362 54.840 -0.080 0.000 0.752 270 L CB -0.837 41.185 42.059 -0.062 0.000 0.899 270 L HN 0.353 nan 8.230 nan 0.000 0.433 271 A N 0.204 122.844 122.820 -0.300 0.000 1.858 271 A HA -0.254 4.063 4.320 -0.005 0.000 0.216 271 A C 2.409 179.803 177.584 -0.317 0.000 1.190 271 A CA 1.959 53.598 52.037 -0.663 0.000 0.617 271 A CB -0.528 17.635 19.000 -1.395 0.000 0.827 271 A HN 0.321 nan 8.150 nan 0.000 0.443 272 K N -0.239 120.014 120.400 -0.245 0.000 2.044 272 K HA -0.188 4.129 4.320 -0.005 0.000 0.210 272 K C 2.048 178.631 176.600 -0.028 0.000 1.049 272 K CA 1.547 57.769 56.287 -0.109 0.000 0.927 272 K CB -0.364 32.067 32.500 -0.115 0.000 0.713 272 K HN 0.374 nan 8.250 nan 0.000 0.443 273 A N 0.621 123.426 122.820 -0.024 0.000 2.070 273 A HA -0.126 4.190 4.320 -0.005 0.000 0.220 273 A C 2.023 179.642 177.584 0.058 0.000 1.159 273 A CA 1.970 54.014 52.037 0.012 0.000 0.656 273 A CB -0.521 18.482 19.000 0.004 0.000 0.800 273 A HN 0.579 nan 8.150 nan 0.000 0.453 274 S N -0.749 115.014 115.700 0.105 0.000 2.496 274 S HA 0.095 4.562 4.470 -0.005 0.000 0.224 274 S C 1.774 176.493 174.600 0.199 0.000 0.996 274 S CA 0.655 58.957 58.200 0.170 0.000 0.927 274 S CB -0.500 62.864 63.200 0.274 0.000 0.774 274 S HN 0.439 nan 8.310 nan 0.000 0.524 275 L N 0.824 122.171 121.223 0.206 0.000 1.994 275 L HA -0.114 4.222 4.340 -0.005 0.000 0.208 275 L C 3.167 180.149 176.870 0.187 0.000 1.071 275 L CA 1.882 56.850 54.840 0.214 0.000 0.745 275 L CB -0.581 41.566 42.059 0.147 0.000 0.892 275 L HN 0.386 nan 8.230 nan 0.000 0.431 276 Q N -0.506 119.370 119.800 0.127 0.000 2.046 276 Q HA -0.150 4.187 4.340 -0.005 0.000 0.200 276 Q C -0.602 175.509 176.000 0.186 0.000 0.975 276 Q CA 1.884 57.773 55.803 0.143 0.000 0.836 276 Q CB -0.583 28.200 28.738 0.075 0.000 0.896 276 Q HN 0.361 nan 8.270 nan 0.000 0.428 277 P HA -0.087 nan 4.420 nan 0.000 0.219 277 P C 0.824 178.181 177.300 0.094 0.000 1.150 277 P CA 1.332 64.492 63.100 0.100 0.000 0.814 277 P CB 0.002 31.745 31.700 0.073 0.000 0.787 278 T N -0.760 113.863 114.554 0.115 0.000 2.737 278 T HA -0.178 4.169 4.350 -0.005 0.000 0.265 278 T C 1.752 176.507 174.700 0.091 0.000 1.038 278 T CA 1.153 63.305 62.100 0.086 0.000 1.144 278 T CB -1.197 67.721 68.868 0.084 0.000 0.866 278 T HN 0.072 nan 8.240 nan 0.000 0.434 279 Y N 2.397 122.726 120.300 0.048 0.000 2.165 279 Y HA -0.107 4.442 4.550 -0.001 0.000 0.286 279 Y C 2.515 178.414 175.900 -0.001 0.000 1.155 279 Y CA 1.049 59.171 58.100 0.037 0.000 1.164 279 Y CB -0.730 37.822 38.460 0.154 0.000 0.978 279 Y HN 0.177 nan 8.280 nan 0.000 0.513 280 A N 0.411 123.241 122.820 0.016 0.000 1.883 280 A HA -0.232 4.085 4.320 -0.005 0.000 0.217 280 A C 1.978 179.470 177.584 -0.153 0.000 1.186 280 A CA 2.163 54.151 52.037 -0.083 0.000 0.624 280 A CB -0.961 18.069 19.000 0.049 0.000 0.822 280 A HN 0.583 nan 8.150 nan 0.000 0.444 281 D N -0.542 119.802 120.400 -0.094 0.000 2.117 281 D HA -0.117 4.520 4.640 -0.005 0.000 0.197 281 D C 1.881 178.086 176.300 -0.158 0.000 0.987 281 D CA 1.282 55.222 54.000 -0.100 0.000 0.829 281 D CB -0.492 40.274 40.800 -0.056 0.000 0.961 281 D HN 0.325 nan 8.370 nan 0.000 0.460 282 L N 0.776 121.884 121.223 -0.192 0.000 1.971 282 L HA -0.173 4.164 4.340 -0.005 0.000 0.215 282 L C 2.232 178.919 176.870 -0.304 0.000 1.072 282 L CA 1.480 56.177 54.840 -0.239 0.000 0.758 282 L CB -0.897 41.017 42.059 -0.240 0.000 0.889 282 L HN 0.019 nan 8.230 nan 0.000 0.433 283 L N -0.599 120.356 121.223 -0.447 0.000 2.042 283 L HA -0.192 4.145 4.340 -0.005 0.000 0.210 283 L C 2.792 179.520 176.870 -0.237 0.000 1.076 283 L CA 2.178 56.769 54.840 -0.415 0.000 0.749 283 L CB -0.924 40.766 42.059 -0.616 0.000 0.893 283 L HN 0.648 nan 8.230 nan 0.000 0.432 284 S N -1.503 114.078 115.700 -0.199 0.000 2.402 284 S HA -0.168 4.299 4.470 -0.005 0.000 0.229 284 S C 2.083 176.611 174.600 -0.120 0.000 1.021 284 S CA 1.136 59.260 58.200 -0.127 0.000 0.974 284 S CB -1.039 62.103 63.200 -0.098 0.000 0.800 284 S HN 0.665 nan 8.310 nan 0.000 0.484 285 S N 1.673 117.285 115.700 -0.147 0.000 2.474 285 S HA 0.059 4.526 4.470 -0.005 0.000 0.235 285 S C 1.243 175.755 174.600 -0.146 0.000 0.997 285 S CA 0.752 58.862 58.200 -0.149 0.000 0.949 285 S CB -0.581 62.506 63.200 -0.188 0.000 0.766 285 S HN 0.855 nan 8.310 nan 0.000 0.517 286 L N -1.285 119.853 121.223 -0.143 0.000 3.664 286 L HA 0.400 4.737 4.340 -0.005 0.000 0.341 286 L C 1.572 178.380 176.870 -0.103 0.000 1.247 286 L CA -0.153 54.612 54.840 -0.124 0.000 1.133 286 L CB -0.841 41.135 42.059 -0.138 0.000 1.498 286 L HN 0.219 nan 8.230 nan 0.000 0.628 287 Q N 0.094 119.838 119.800 -0.095 0.000 2.197 287 Q HA -0.208 4.129 4.340 -0.005 0.000 0.207 287 Q C 0.426 176.394 176.000 -0.053 0.000 0.984 287 Q CA 2.081 57.845 55.803 -0.066 0.000 0.869 287 Q CB -0.548 28.162 28.738 -0.047 0.000 0.906 287 Q HN 0.555 nan 8.270 nan 0.000 0.426 288 D N 1.030 121.400 120.400 -0.050 0.000 2.348 288 D HA -0.093 4.544 4.640 -0.005 0.000 0.216 288 D C 1.328 177.608 176.300 -0.034 0.000 0.970 288 D CA 0.828 54.806 54.000 -0.035 0.000 0.889 288 D CB 0.047 40.828 40.800 -0.032 0.000 0.912 288 D HN 0.562 nan 8.370 nan 0.000 0.524 289 Q N -0.180 119.590 119.800 -0.049 0.000 2.425 289 Q HA 0.176 4.513 4.340 -0.005 0.000 0.204 289 Q C 0.494 176.454 176.000 -0.067 0.000 0.933 289 Q CA 0.225 56.005 55.803 -0.037 0.000 0.939 289 Q CB 0.816 29.537 28.738 -0.028 0.000 1.044 289 Q HN 0.224 nan 8.270 nan 0.000 0.513 290 L N 1.941 123.091 121.223 -0.121 0.000 2.322 290 L HA 0.438 4.774 4.340 -0.005 0.000 0.279 290 L C -2.162 174.665 176.870 -0.072 0.000 1.036 290 L CA -2.321 52.381 54.840 -0.230 0.000 0.807 290 L CB 0.646 42.545 42.059 -0.266 0.000 1.226 290 L HN -0.116 nan 8.230 nan 0.000 0.433 291 P HA 0.084 nan 4.420 nan 0.000 0.273 291 P C 0.544 177.887 177.300 0.071 0.000 1.250 291 P CA -0.489 62.666 63.100 0.092 0.000 0.793 291 P CB 0.584 32.415 31.700 0.219 0.000 1.011 292 S N -0.916 114.808 115.700 0.040 0.000 2.442 292 S HA -0.149 4.318 4.470 -0.005 0.000 0.236 292 S C 1.469 176.042 174.600 -0.045 0.000 1.007 292 S CA 1.320 59.523 58.200 0.005 0.000 0.965 292 S CB -1.356 61.845 63.200 0.001 0.000 0.773 292 S HN 0.524 nan 8.310 nan 0.000 0.504 293 S N -0.513 115.135 115.700 -0.086 0.000 2.603 293 S HA 0.199 4.666 4.470 -0.005 0.000 0.220 293 S C -0.323 173.887 174.600 -0.650 0.000 0.967 293 S CA -0.488 57.527 58.200 -0.307 0.000 0.920 293 S CB -0.625 62.376 63.200 -0.332 0.000 0.773 293 S HN 0.594 nan 8.310 nan 0.000 0.529 294 Y N 1.349 121.530 120.300 -0.199 0.000 2.787 294 Y HA 0.507 5.054 4.550 -0.005 0.000 0.352 294 Y C 1.024 176.818 175.900 -0.176 0.000 1.027 294 Y CA -0.690 57.145 58.100 -0.442 0.000 1.219 294 Y CB 0.808 38.892 38.460 -0.627 0.000 1.110 294 Y HN 0.140 nan 8.280 nan 0.000 0.614 295 Q N 1.199 121.020 119.800 0.035 0.000 2.459 295 Q HA 0.138 4.475 4.340 -0.005 0.000 0.260 295 Q C 0.066 176.261 176.000 0.326 0.000 0.828 295 Q CA 0.202 56.111 55.803 0.177 0.000 0.987 295 Q CB 1.260 30.047 28.738 0.081 0.000 1.216 295 Q HN 0.576 nan 8.270 nan 0.000 0.558 296 K N -0.282 120.311 120.400 0.322 0.000 2.281 296 K HA 0.434 4.750 4.320 -0.005 0.000 0.242 296 K C -2.515 174.412 176.600 0.545 0.000 0.971 296 K CA -1.783 54.727 56.287 0.372 0.000 0.834 296 K CB 2.073 34.686 32.500 0.188 0.000 1.181 296 K HN -0.338 nan 8.250 nan 0.000 0.435 297 P HA -0.243 nan 4.420 nan 0.000 0.217 297 P C 0.992 178.647 177.300 0.591 0.000 1.151 297 P CA 2.014 65.381 63.100 0.445 0.000 0.849 297 P CB -0.002 31.649 31.700 -0.082 0.000 0.787 298 A N -0.707 122.265 122.820 0.254 0.000 2.168 298 A HA -0.141 4.176 4.320 -0.005 0.000 0.215 298 A C 1.648 179.471 177.584 0.398 0.000 1.152 298 A CA 1.371 53.508 52.037 0.167 0.000 0.716 298 A CB -1.021 17.987 19.000 0.013 0.000 0.794 298 A HN 0.092 nan 8.150 nan 0.000 0.465 299 D N -0.909 119.664 120.400 0.288 0.000 2.317 299 D HA 0.077 4.714 4.640 -0.005 0.000 0.211 299 D C 0.015 176.347 176.300 0.053 0.000 0.966 299 D CA 0.563 54.558 54.000 -0.008 0.000 0.876 299 D CB -0.048 40.550 40.800 -0.337 0.000 0.927 299 D HN 0.475 nan 8.370 nan 0.000 0.519 300 F N 0.939 121.177 119.950 0.479 0.000 2.403 300 F HA 0.265 4.789 4.527 -0.004 0.000 0.326 300 F C 1.074 177.144 175.800 0.450 0.000 1.081 300 F CA -1.023 57.232 58.000 0.426 0.000 1.041 300 F CB 0.914 40.002 39.000 0.147 0.000 1.234 300 F HN -0.379 nan 8.300 nan 0.000 0.503 301 D N 0.227 120.916 120.400 0.482 0.000 2.283 301 D HA 0.158 4.795 4.640 -0.005 0.000 0.248 301 D C -1.287 175.197 176.300 0.306 0.000 1.072 301 D CA 0.054 54.305 54.000 0.418 0.000 0.929 301 D CB 1.063 42.033 40.800 0.283 0.000 1.182 301 D HN 0.340 nan 8.370 nan 0.000 0.433 302 W N 0.563 122.008 121.300 0.242 0.000 2.475 302 W HA 0.510 5.168 4.660 -0.004 0.000 0.320 302 W C -0.335 176.259 176.519 0.126 0.000 1.022 302 W CA -0.809 56.641 57.345 0.174 0.000 1.240 302 W CB 1.366 30.919 29.460 0.155 0.000 1.328 302 W HN 0.317 nan 8.180 nan 0.000 0.439 303 A N 5.042 127.993 122.820 0.218 0.000 2.910 303 A HA 0.522 4.838 4.320 -0.005 0.000 0.316 303 A C -0.385 177.300 177.584 0.168 0.000 1.493 303 A CA -0.510 51.622 52.037 0.158 0.000 1.150 303 A CB -0.295 18.744 19.000 0.064 0.000 1.159 303 A HN 0.577 nan 8.150 nan 0.000 0.526 304 M N 2.582 122.300 119.600 0.197 0.000 2.216 304 M HA 0.174 4.651 4.480 -0.005 0.000 0.356 304 M C 0.329 176.696 176.300 0.111 0.000 1.205 304 M CA -0.283 55.121 55.300 0.173 0.000 1.122 304 M CB 0.405 33.088 32.600 0.139 0.000 1.571 304 M HN 0.634 nan 8.290 nan 0.000 0.464 305 H N 6.566 125.666 119.070 0.050 0.000 2.899 305 H HA 0.214 4.768 4.556 -0.005 0.000 0.303 305 H C -2.294 173.030 175.328 -0.006 0.000 1.042 305 H CA -1.390 54.673 56.048 0.024 0.000 1.479 305 H CB 0.684 30.459 29.762 0.022 0.000 1.493 305 H HN 0.453 nan 8.280 nan 0.000 0.534 306 P HA 0.080 nan 4.420 nan 0.000 0.244 306 P C 0.949 177.853 177.300 -0.660 0.000 1.769 306 P CA -0.057 62.704 63.100 -0.565 0.000 1.102 306 P CB -0.105 31.364 31.700 -0.384 0.000 1.937 307 G N 1.599 110.102 108.800 -0.495 0.000 2.443 307 G HA2 0.196 4.152 3.960 -0.005 0.000 0.219 307 G HA3 0.196 4.152 3.960 -0.005 0.000 0.219 307 G C 0.678 175.447 174.900 -0.219 0.000 1.131 307 G CA 0.549 45.521 45.100 -0.214 0.000 0.775 307 G HN 0.688 nan 8.290 nan 0.000 0.547 308 G N -2.941 105.646 108.800 -0.355 0.000 2.368 308 G HA2 0.543 4.500 3.960 -0.005 0.000 0.293 308 G HA3 0.543 4.500 3.960 -0.005 0.000 0.293 308 G C 0.526 175.111 174.900 -0.525 0.000 1.467 308 G CA 0.008 44.925 45.100 -0.306 0.000 0.804 308 G HN 0.602 nan 8.290 nan 0.000 0.535 309 A N -0.548 122.067 122.820 -0.342 0.000 1.940 309 A HA 0.046 4.362 4.320 -0.005 0.000 0.219 309 A C 2.527 179.987 177.584 -0.207 0.000 1.176 309 A CA 3.312 55.181 52.037 -0.279 0.000 0.631 309 A CB -1.063 17.938 19.000 0.002 0.000 0.814 309 A HN 1.774 nan 8.150 nan 0.000 0.446 310 T N -2.222 112.239 114.554 -0.155 0.000 3.055 310 T HA 0.041 4.388 4.350 -0.005 0.000 0.265 310 T C 1.654 176.254 174.700 -0.167 0.000 1.111 310 T CA 0.862 62.885 62.100 -0.128 0.000 1.118 310 T CB -0.268 68.543 68.868 -0.095 0.000 0.909 310 T HN 0.228 nan 8.240 nan 0.000 0.501 311 I N 1.378 121.818 120.570 -0.218 0.000 2.252 311 I HA -0.001 4.166 4.170 -0.005 0.000 0.245 311 I C 2.462 178.457 176.117 -0.204 0.000 1.102 311 I CA 0.958 62.126 61.300 -0.221 0.000 1.385 311 I CB -1.088 36.783 38.000 -0.215 0.000 1.064 311 I HN 0.321 nan 8.210 nan 0.000 0.414 312 L N 0.587 121.643 121.223 -0.278 0.000 2.027 312 L HA -0.179 4.157 4.340 -0.005 0.000 0.206 312 L C 2.789 179.582 176.870 -0.129 0.000 1.074 312 L CA 1.705 56.378 54.840 -0.279 0.000 0.745 312 L CB -0.719 40.992 42.059 -0.581 0.000 0.898 312 L HN 0.293 nan 8.230 nan 0.000 0.433 313 S N -0.082 115.567 115.700 -0.085 0.000 2.383 313 S HA -0.100 4.367 4.470 -0.005 0.000 0.227 313 S C 2.099 176.653 174.600 -0.077 0.000 1.026 313 S CA 0.868 59.047 58.200 -0.034 0.000 0.981 313 S CB -1.109 62.081 63.200 -0.016 0.000 0.818 313 S HN 0.426 nan 8.310 nan 0.000 0.472 314 G N 1.853 110.590 108.800 -0.105 0.000 2.446 314 G HA2 -0.021 3.936 3.960 -0.005 0.000 0.217 314 G HA3 -0.021 3.936 3.960 -0.005 0.000 0.217 314 G C 1.692 176.515 174.900 -0.129 0.000 1.168 314 G CA 1.003 46.034 45.100 -0.115 0.000 0.771 314 G HN 0.787 nan 8.290 nan 0.000 0.551 315 A N 0.714 123.447 122.820 -0.144 0.000 1.902 315 A HA 0.003 4.319 4.320 -0.005 0.000 0.217 315 A C 2.159 179.583 177.584 -0.266 0.000 1.181 315 A CA 1.954 53.874 52.037 -0.196 0.000 0.623 315 A CB -0.397 18.494 19.000 -0.182 0.000 0.818 315 A HN 0.460 nan 8.150 nan 0.000 0.443 316 E N -0.502 119.580 120.200 -0.196 0.000 2.085 316 E HA -0.166 4.181 4.350 -0.005 0.000 0.194 316 E C 2.319 178.815 176.600 -0.173 0.000 0.994 316 E CA 1.371 57.661 56.400 -0.184 0.000 0.801 316 E CB -0.164 29.490 29.700 -0.076 0.000 0.743 316 E HN 0.636 nan 8.360 nan 0.000 0.453 317 S N 0.228 115.848 115.700 -0.133 0.000 2.355 317 S HA -0.123 4.344 4.470 -0.005 0.000 0.222 317 S C 2.093 176.620 174.600 -0.122 0.000 1.031 317 S CA 1.183 59.317 58.200 -0.108 0.000 0.993 317 S CB -0.135 63.015 63.200 -0.084 0.000 0.859 317 S HN 0.303 nan 8.310 nan 0.000 0.453 318 A N 1.258 123.995 122.820 -0.139 0.000 1.929 318 A HA 0.145 4.462 4.320 -0.005 0.000 0.216 318 A C 2.059 179.541 177.584 -0.169 0.000 1.176 318 A CA 1.385 53.345 52.037 -0.128 0.000 0.628 318 A CB -0.344 18.590 19.000 -0.109 0.000 0.816 318 A HN 0.592 nan 8.150 nan 0.000 0.444 319 M N -1.448 117.991 119.600 -0.269 0.000 2.371 319 M HA 0.217 4.694 4.480 -0.005 0.000 0.246 319 M C 1.179 177.293 176.300 -0.310 0.000 1.103 319 M CA 0.638 55.723 55.300 -0.358 0.000 1.010 319 M CB -0.704 31.500 32.600 -0.660 0.000 1.457 319 M HN 0.728 nan 8.290 nan 0.000 0.486 320 G N 2.509 111.161 108.800 -0.246 0.000 2.298 320 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.287 320 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.287 320 G C -0.351 174.386 174.900 -0.270 0.000 1.075 320 G CA -0.027 44.955 45.100 -0.197 0.000 0.960 320 G HN 0.428 nan 8.290 nan 0.000 0.502 321 L N 0.180 121.203 121.223 -0.333 0.000 2.330 321 L HA 0.769 5.106 4.340 -0.005 0.000 0.271 321 L C 1.209 177.985 176.870 -0.156 0.000 1.013 321 L CA -0.644 53.926 54.840 -0.451 0.000 0.816 321 L CB 1.871 43.589 42.059 -0.569 0.000 1.287 321 L HN 0.386 nan 8.230 nan 0.000 0.435 322 T N -2.449 112.152 114.554 0.078 0.000 2.874 322 T HA 0.288 4.635 4.350 -0.005 0.000 0.281 322 T C -2.019 172.797 174.700 0.193 0.000 0.994 322 T CA -1.719 60.489 62.100 0.180 0.000 1.015 322 T CB 1.417 70.427 68.868 0.237 0.000 1.028 322 T HN 0.319 nan 8.240 nan 0.000 0.523 323 P HA -0.074 nan 4.420 nan 0.000 0.216 323 P C 1.147 178.539 177.300 0.153 0.000 1.150 323 P CA 1.017 64.169 63.100 0.088 0.000 0.843 323 P CB 0.009 31.553 31.700 -0.260 0.000 0.787 324 E N -1.991 118.265 120.200 0.093 0.000 2.265 324 E HA -0.182 4.165 4.350 -0.005 0.000 0.196 324 E C 1.693 178.351 176.600 0.097 0.000 0.996 324 E CA 0.948 57.389 56.400 0.068 0.000 0.832 324 E CB -0.902 28.793 29.700 -0.008 0.000 0.756 324 E HN 0.479 nan 8.360 nan 0.000 0.491 325 H N -0.951 118.207 119.070 0.146 0.000 2.456 325 H HA 0.059 4.612 4.556 -0.006 0.000 0.296 325 H C 0.721 176.216 175.328 0.278 0.000 1.079 325 H CA 1.107 57.286 56.048 0.218 0.000 1.322 325 H CB 0.115 29.983 29.762 0.177 0.000 1.388 325 H HN 0.102 nan 8.280 nan 0.000 0.538 326 M N 0.877 120.691 119.600 0.356 0.000 2.869 326 M HA 0.168 4.644 4.480 -0.005 0.000 0.353 326 M C 1.189 177.679 176.300 0.318 0.000 1.224 326 M CA -0.180 55.309 55.300 0.315 0.000 0.917 326 M CB 0.698 33.437 32.600 0.232 0.000 1.322 326 M HN 0.254 nan 8.290 nan 0.000 0.516 327 R N 0.403 121.063 120.500 0.267 0.000 2.105 327 R HA -0.093 4.243 4.340 -0.005 0.000 0.239 327 R C 1.794 178.230 176.300 0.226 0.000 1.135 327 R CA 1.895 58.134 56.100 0.233 0.000 0.967 327 R CB -0.742 29.646 30.300 0.146 0.000 0.861 327 R HN 0.379 nan 8.270 nan 0.000 0.442 328 A N 1.181 124.119 122.820 0.197 0.000 1.968 328 A HA -0.016 4.300 4.320 -0.005 0.000 0.217 328 A C 2.251 179.936 177.584 0.168 0.000 1.169 328 A CA 1.296 53.438 52.037 0.175 0.000 0.638 328 A CB -0.282 18.817 19.000 0.164 0.000 0.812 328 A HN 0.407 nan 8.150 nan 0.000 0.446 329 S N -1.108 114.679 115.700 0.146 0.000 2.356 329 S HA -0.171 4.296 4.470 -0.005 0.000 0.223 329 S C 1.802 176.426 174.600 0.040 0.000 1.032 329 S CA 1.587 59.820 58.200 0.056 0.000 1.005 329 S CB -0.620 62.559 63.200 -0.034 0.000 0.867 329 S HN 0.670 nan 8.310 nan 0.000 0.449 330 Y N 1.580 121.939 120.300 0.100 0.000 2.165 330 Y HA -0.219 4.328 4.550 -0.005 0.000 0.286 330 Y C 2.473 178.461 175.900 0.146 0.000 1.155 330 Y CA 1.574 59.746 58.100 0.121 0.000 1.164 330 Y CB -0.430 38.081 38.460 0.085 0.000 0.978 330 Y HN 0.305 nan 8.280 nan 0.000 0.513 331 D N -0.543 120.024 120.400 0.279 0.000 2.104 331 D HA -0.199 4.438 4.640 -0.005 0.000 0.194 331 D C 2.126 178.554 176.300 0.213 0.000 0.994 331 D CA 1.358 55.483 54.000 0.207 0.000 0.830 331 D CB 0.132 41.037 40.800 0.175 0.000 0.959 331 D HN -0.065 nan 8.370 nan 0.000 0.452 332 R N -0.756 119.878 120.500 0.222 0.000 2.075 332 R HA -0.092 4.245 4.340 -0.005 0.000 0.232 332 R C 2.077 178.516 176.300 0.232 0.000 1.126 332 R CA 1.007 57.259 56.100 0.254 0.000 0.963 332 R CB -1.380 29.048 30.300 0.214 0.000 0.858 332 R HN 0.421 nan 8.270 nan 0.000 0.435 333 Y N 0.778 121.108 120.300 0.049 0.000 2.114 333 Y HA -0.113 4.434 4.550 -0.005 0.000 0.284 333 Y C 1.987 177.891 175.900 0.007 0.000 1.143 333 Y CA 1.490 59.582 58.100 -0.013 0.000 1.135 333 Y CB -0.321 38.079 38.460 -0.099 0.000 0.980 333 Y HN -0.066 nan 8.280 nan 0.000 0.499 334 I N 0.232 120.846 120.570 0.073 0.000 2.226 334 I HA -0.346 3.821 4.170 -0.005 0.000 0.245 334 I C 1.425 177.465 176.117 -0.128 0.000 1.100 334 I CA 2.138 63.418 61.300 -0.035 0.000 1.374 334 I CB -0.409 37.648 38.000 0.095 0.000 1.057 334 I HN 0.311 nan 8.210 nan 0.000 0.413 335 N N -1.562 117.070 118.700 -0.113 0.000 2.392 335 N HA 0.008 4.745 4.740 -0.005 0.000 0.177 335 N C 1.301 176.439 175.510 -0.619 0.000 1.066 335 N CA 0.475 53.337 53.050 -0.314 0.000 0.895 335 N CB 0.345 38.658 38.487 -0.289 0.000 0.988 335 N HN 0.359 nan 8.380 nan 0.000 0.457 336 H N -1.367 117.599 119.070 -0.174 0.000 3.643 336 H HA 0.279 4.832 4.556 -0.005 0.000 0.256 336 H C 1.066 176.333 175.328 -0.101 0.000 1.107 336 H CA 0.551 56.476 56.048 -0.206 0.000 1.175 336 H CB 1.175 30.710 29.762 -0.378 0.000 1.519 336 H HN 0.167 nan 8.280 nan 0.000 0.565 337 G N 2.109 110.871 108.800 -0.064 0.000 2.725 337 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.220 337 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.220 337 G C -0.403 174.508 174.900 0.019 0.000 1.357 337 G CA -0.290 44.722 45.100 -0.146 0.000 0.866 337 G HN 0.353 nan 8.290 nan 0.000 0.548 338 N N 0.335 119.026 118.700 -0.014 0.000 2.415 338 N HA 0.451 5.188 4.740 -0.005 0.000 0.246 338 N C 0.735 176.368 175.510 0.205 0.000 1.078 338 N CA 0.346 53.425 53.050 0.049 0.000 0.942 338 N CB 0.633 39.015 38.487 -0.174 0.000 1.140 338 N HN 0.528 nan 8.380 nan 0.000 0.501 339 S N 1.647 117.496 115.700 0.249 0.000 2.602 339 S HA 0.086 4.552 4.470 -0.005 0.000 0.246 339 S C 0.753 175.470 174.600 0.195 0.000 1.009 339 S CA -0.105 58.232 58.200 0.230 0.000 1.052 339 S CB -0.611 62.694 63.200 0.176 0.000 0.778 339 S HN 0.764 nan 8.310 nan 0.000 0.455 340 S N 2.562 118.454 115.700 0.319 0.000 4.054 340 S HA -0.335 4.131 4.470 -0.005 0.000 0.618 340 S C 1.864 176.449 174.600 -0.026 0.000 2.026 340 S CA 2.014 60.318 58.200 0.173 0.000 4.205 340 S CB -1.761 61.433 63.200 -0.009 0.000 0.233 340 S HN 0.969 nan 8.310 nan 0.000 0.612 341 S N 1.632 117.250 115.700 -0.136 0.000 2.442 341 S HA 0.165 4.631 4.470 -0.005 0.000 0.236 341 S C 1.885 176.336 174.600 -0.248 0.000 1.007 341 S CA 1.640 59.706 58.200 -0.223 0.000 0.965 341 S CB -0.850 62.235 63.200 -0.191 0.000 0.773 341 S HN 1.610 nan 8.310 nan 0.000 0.504 342 A N 1.294 124.029 122.820 -0.142 0.000 2.167 342 A HA 0.139 4.455 4.320 -0.005 0.000 0.214 342 A C 2.203 179.722 177.584 -0.107 0.000 1.151 342 A CA 1.220 53.171 52.037 -0.143 0.000 0.735 342 A CB -1.055 17.884 19.000 -0.103 0.000 0.802 342 A HN 0.568 nan 8.150 nan 0.000 0.467 343 T N 0.154 114.704 114.554 -0.008 0.000 2.777 343 T HA -0.110 4.237 4.350 -0.005 0.000 0.266 343 T C 1.779 176.526 174.700 0.078 0.000 1.040 343 T CA 1.409 63.572 62.100 0.105 0.000 1.141 343 T CB -0.285 68.742 68.868 0.264 0.000 0.868 343 T HN 0.356 nan 8.240 nan 0.000 0.444 344 I N 0.917 121.480 120.570 -0.013 0.000 2.226 344 I HA -0.113 4.053 4.170 -0.005 0.000 0.245 344 I C 1.619 177.793 176.117 0.094 0.000 1.100 344 I CA 1.263 62.557 61.300 -0.010 0.000 1.374 344 I CB -0.419 37.511 38.000 -0.116 0.000 1.057 344 I HN 0.079 nan 8.210 nan 0.000 0.413 345 F N -0.207 119.744 119.950 0.001 0.000 2.186 345 F HA -0.107 4.415 4.527 -0.008 0.000 0.299 345 F C 2.943 178.746 175.800 0.005 0.000 1.090 345 F CA 1.239 59.233 58.000 -0.010 0.000 1.307 345 F CB -1.799 37.186 39.000 -0.025 0.000 1.019 345 F HN 0.109 nan 8.300 nan 0.000 0.489 346 S N 0.189 115.991 115.700 0.169 0.000 2.359 346 S HA -0.153 4.314 4.470 -0.005 0.000 0.224 346 S C 2.317 177.003 174.600 0.144 0.000 1.035 346 S CA 1.496 59.759 58.200 0.106 0.000 1.018 346 S CB -0.556 62.672 63.200 0.047 0.000 0.876 346 S HN 0.087 nan 8.310 nan 0.000 0.448 347 V N 2.184 122.186 119.914 0.146 0.000 2.255 347 V HA -0.183 3.933 4.120 -0.005 0.000 0.247 347 V C 2.432 178.616 176.094 0.150 0.000 1.051 347 V CA 2.106 64.493 62.300 0.144 0.000 1.018 347 V CB -0.771 31.129 31.823 0.128 0.000 0.641 347 V HN 0.497 nan 8.190 nan 0.000 0.445 348 L N 0.265 121.575 121.223 0.144 0.000 2.127 348 L HA -0.213 4.123 4.340 -0.005 0.000 0.211 348 L C 2.416 179.430 176.870 0.240 0.000 1.089 348 L CA 1.940 56.863 54.840 0.139 0.000 0.757 348 L CB -0.759 41.310 42.059 0.017 0.000 0.899 348 L HN 0.449 nan 8.230 nan 0.000 0.434 349 N N 0.457 119.270 118.700 0.188 0.000 2.106 349 N HA -0.218 4.519 4.740 -0.005 0.000 0.188 349 N C 1.944 177.537 175.510 0.139 0.000 1.029 349 N CA 1.182 54.324 53.050 0.154 0.000 0.848 349 N CB -0.014 38.540 38.487 0.111 0.000 1.007 349 N HN -0.001 nan 8.380 nan 0.000 0.423 350 R N 0.132 120.716 120.500 0.141 0.000 2.096 350 R HA 0.016 4.352 4.340 -0.005 0.000 0.235 350 R C 1.982 178.362 176.300 0.133 0.000 1.127 350 R CA 0.810 56.988 56.100 0.130 0.000 0.968 350 R CB -0.949 29.435 30.300 0.139 0.000 0.861 350 R HN 0.362 nan 8.270 nan 0.000 0.440 351 L N 1.079 122.400 121.223 0.162 0.000 2.131 351 L HA -0.125 4.211 4.340 -0.005 0.000 0.210 351 L C 1.589 178.545 176.870 0.144 0.000 1.092 351 L CA 1.883 56.825 54.840 0.169 0.000 0.759 351 L CB -0.330 41.855 42.059 0.210 0.000 0.903 351 L HN 0.235 nan 8.230 nan 0.000 0.435 352 R N -0.434 120.147 120.500 0.134 0.000 2.310 352 R HA 0.188 4.524 4.340 -0.005 0.000 0.202 352 R C 0.280 176.599 176.300 0.032 0.000 0.933 352 R CA 0.059 56.191 56.100 0.053 0.000 1.054 352 R CB -1.082 29.200 30.300 -0.029 0.000 0.985 352 R HN 0.373 nan 8.270 nan 0.000 0.489 353 E N 1.258 121.491 120.200 0.055 0.000 2.343 353 E HA 0.137 4.484 4.350 -0.005 0.000 0.269 353 E C 0.096 176.719 176.600 0.039 0.000 1.047 353 E CA -0.474 55.952 56.400 0.043 0.000 0.874 353 E CB 1.031 30.765 29.700 0.056 0.000 1.033 353 E HN 0.106 nan 8.360 nan 0.000 0.409 354 K N 1.454 121.871 120.400 0.028 0.000 2.103 354 K HA -0.184 4.133 4.320 -0.005 0.000 0.207 354 K C 1.236 177.853 176.600 0.029 0.000 1.048 354 K CA 1.734 58.034 56.287 0.023 0.000 0.930 354 K CB -0.031 32.478 32.500 0.016 0.000 0.716 354 K HN 0.522 nan 8.250 nan 0.000 0.444 355 D N 0.060 120.481 120.400 0.035 0.000 2.317 355 D HA -0.118 4.518 4.640 -0.005 0.000 0.211 355 D C 1.698 178.025 176.300 0.045 0.000 0.966 355 D CA 0.715 54.736 54.000 0.036 0.000 0.876 355 D CB -0.062 40.759 40.800 0.035 0.000 0.927 355 D HN 0.025 nan 8.370 nan 0.000 0.519 356 M N 0.862 120.495 119.600 0.056 0.000 2.200 356 M HA -0.043 4.433 4.480 -0.005 0.000 0.265 356 M C 1.023 177.357 176.300 0.056 0.000 1.066 356 M CA 0.969 56.309 55.300 0.067 0.000 1.127 356 M CB -0.585 32.069 32.600 0.089 0.000 1.379 356 M HN -0.058 nan 8.290 nan 0.000 0.420 357 D N 1.150 121.578 120.400 0.047 0.000 2.133 357 D HA -0.131 4.505 4.640 -0.005 0.000 0.195 357 D C 1.956 178.273 176.300 0.029 0.000 0.997 357 D CA 1.751 55.774 54.000 0.037 0.000 0.840 357 D CB -0.257 40.559 40.800 0.027 0.000 0.947 357 D HN 0.343 nan 8.370 nan 0.000 0.452 358 A N 0.068 122.904 122.820 0.026 0.000 2.024 358 A HA -0.119 4.197 4.320 -0.005 0.000 0.220 358 A C 2.035 179.629 177.584 0.016 0.000 1.164 358 A CA 0.961 53.009 52.037 0.018 0.000 0.643 358 A CB -0.515 18.496 19.000 0.018 0.000 0.806 358 A HN 0.294 nan 8.150 nan 0.000 0.451 359 L N -0.590 120.646 121.223 0.022 0.000 2.700 359 L HA 0.281 4.618 4.340 -0.005 0.000 0.234 359 L C 1.023 177.896 176.870 0.006 0.000 1.156 359 L CA -0.263 54.586 54.840 0.015 0.000 0.946 359 L CB -0.090 41.984 42.059 0.026 0.000 1.216 359 L HN 0.323 nan 8.230 nan 0.000 0.493 360 A N 1.089 123.914 122.820 0.008 0.000 2.520 360 A HA 0.333 4.650 4.320 -0.005 0.000 0.245 360 A C -2.150 175.407 177.584 -0.046 0.000 1.072 360 A CA -0.957 51.075 52.037 -0.008 0.000 0.761 360 A CB -0.497 18.512 19.000 0.016 0.000 1.004 360 A HN -0.019 nan 8.150 nan 0.000 0.499 361 P HA 0.170 nan 4.420 nan 0.000 0.262 361 P C 1.099 178.357 177.300 -0.070 0.000 1.182 361 P CA 1.924 64.933 63.100 -0.153 0.000 0.761 361 P CB 0.480 31.916 31.700 -0.441 0.000 0.795 362 G N 2.985 111.764 108.800 -0.035 0.000 2.168 362 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.263 362 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.263 362 G C 0.931 175.825 174.900 -0.011 0.000 0.977 362 G CA 0.545 45.636 45.100 -0.015 0.000 0.659 362 G HN 1.050 nan 8.290 nan 0.000 0.533 363 G N -1.306 107.487 108.800 -0.011 0.000 2.187 363 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.261 363 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.261 363 G C 0.266 175.168 174.900 0.003 0.000 1.000 363 G CA 1.204 46.303 45.100 -0.003 0.000 0.718 363 G HN 1.042 nan 8.290 nan 0.000 0.519 364 K N 0.692 121.094 120.400 0.004 0.000 2.367 364 K HA 0.520 4.837 4.320 -0.005 0.000 0.263 364 K C 0.291 176.915 176.600 0.040 0.000 1.000 364 K CA -0.771 55.527 56.287 0.019 0.000 0.891 364 K CB 1.999 34.506 32.500 0.011 0.000 1.117 364 K HN 0.083 nan 8.250 nan 0.000 0.443 365 V N 4.426 124.369 119.914 0.048 0.000 2.529 365 V HA 0.001 4.117 4.120 -0.005 0.000 0.292 365 V C 0.697 176.856 176.094 0.108 0.000 1.028 365 V CA -0.087 62.254 62.300 0.068 0.000 1.074 365 V CB 0.085 31.936 31.823 0.048 0.000 0.958 365 V HN 0.392 nan 8.190 nan 0.000 0.481 366 K N 4.069 124.561 120.400 0.154 0.000 2.218 366 K HA 0.244 4.560 4.320 -0.005 0.000 0.276 366 K C 0.963 177.649 176.600 0.144 0.000 1.022 366 K CA -0.153 56.289 56.287 0.257 0.000 0.946 366 K CB 1.068 33.778 32.500 0.349 0.000 1.000 366 K HN 0.667 nan 8.250 nan 0.000 0.468 367 E N 1.076 121.325 120.200 0.081 0.000 2.371 367 E HA -0.041 4.306 4.350 -0.005 0.000 0.194 367 E C -0.489 175.718 176.600 -0.655 0.000 1.012 367 E CA 0.656 56.866 56.400 -0.316 0.000 0.860 367 E CB 0.326 29.782 29.700 -0.407 0.000 0.811 367 E HN 0.384 nan 8.360 nan 0.000 0.502 368 Y N -0.840 119.304 120.300 -0.260 0.000 2.409 368 Y HA 0.426 4.972 4.550 -0.006 0.000 0.343 368 Y C -0.555 175.435 175.900 0.151 0.000 0.973 368 Y CA -1.049 56.995 58.100 -0.094 0.000 1.064 368 Y CB 1.936 40.278 38.460 -0.198 0.000 1.207 368 Y HN -0.367 nan 8.280 nan 0.000 0.452 369 V N 3.822 123.864 119.914 0.213 0.000 2.525 369 V HA 0.374 4.491 4.120 -0.005 0.000 0.299 369 V C -0.739 175.286 176.094 -0.116 0.000 1.034 369 V CA -0.996 61.345 62.300 0.068 0.000 0.863 369 V CB 1.747 33.594 31.823 0.041 0.000 0.999 369 V HN 0.534 nan 8.190 nan 0.000 0.423 370 V N 3.947 123.632 119.914 -0.383 0.000 2.432 370 V HA 0.627 4.744 4.120 -0.005 0.000 0.271 370 V C 0.940 176.852 176.094 -0.304 0.000 1.046 370 V CA -0.018 61.953 62.300 -0.548 0.000 0.945 370 V CB 1.392 32.462 31.823 -1.256 0.000 0.992 370 V HN 0.965 nan 8.190 nan 0.000 0.471 371 G N 2.853 111.554 108.800 -0.165 0.000 2.371 371 G HA2 0.529 4.486 3.960 -0.005 0.000 0.326 371 G HA3 0.529 4.486 3.960 -0.005 0.000 0.326 371 G C -0.924 173.961 174.900 -0.025 0.000 1.127 371 G CA -0.325 44.741 45.100 -0.057 0.000 0.885 371 G HN 0.863 nan 8.290 nan 0.000 0.477 372 C N 1.346 120.666 119.300 0.032 0.000 2.782 372 C HA 0.904 5.360 4.460 -0.005 0.000 0.328 372 C C -0.206 174.762 174.990 -0.036 0.000 1.145 372 C CA 0.228 59.240 59.018 -0.009 0.000 1.358 372 C CB 0.450 28.261 27.740 0.118 0.000 1.841 372 C HN 1.312 nan 8.230 nan 0.000 0.477 373 A N 3.926 126.615 122.820 -0.219 0.000 2.594 373 A HA 0.923 5.239 4.320 -0.005 0.000 0.295 373 A C -1.638 175.686 177.584 -0.433 0.000 1.071 373 A CA -0.350 51.583 52.037 -0.173 0.000 0.685 373 A CB 0.914 19.812 19.000 -0.170 0.000 1.285 373 A HN 0.742 nan 8.150 nan 0.000 0.405 374 F N 0.326 120.275 119.950 -0.003 0.000 2.546 374 F HA 0.810 5.335 4.527 -0.003 0.000 0.320 374 F C 0.867 176.637 175.800 -0.051 0.000 1.076 374 F CA 0.154 58.148 58.000 -0.011 0.000 0.928 374 F CB 2.903 41.915 39.000 0.020 0.000 1.189 374 F HN 0.952 nan 8.300 nan 0.000 0.465 375 G N 0.733 109.610 108.800 0.128 0.000 2.663 375 G HA2 0.586 4.542 3.960 -0.005 0.000 0.299 375 G HA3 0.586 4.542 3.960 -0.005 0.000 0.299 375 G C -3.319 171.605 174.900 0.039 0.000 1.372 375 G CA -1.788 43.334 45.100 0.036 0.000 0.781 375 G HN 0.214 nan 8.290 nan 0.000 0.491 376 P HA 0.240 nan 4.420 nan 0.000 0.261 376 P C 0.838 178.151 177.300 0.022 0.000 1.165 376 P CA 1.897 65.005 63.100 0.013 0.000 0.759 376 P CB 1.006 32.705 31.700 -0.002 0.000 0.772 377 G N 2.838 111.657 108.800 0.033 0.000 4.386 377 G HA2 -0.099 3.858 3.960 -0.005 0.000 0.185 377 G HA3 -0.099 3.858 3.960 -0.005 0.000 0.185 377 G C -0.231 174.696 174.900 0.045 0.000 1.725 377 G CA -0.457 44.666 45.100 0.039 0.000 0.941 377 G HN 0.444 nan 8.290 nan 0.000 0.315 378 I N 3.050 123.649 120.570 0.048 0.000 2.471 378 I HA 0.260 4.427 4.170 -0.005 0.000 0.286 378 I C -0.543 175.625 176.117 0.085 0.000 1.079 378 I CA -0.540 60.802 61.300 0.070 0.000 1.398 378 I CB 0.876 38.928 38.000 0.086 0.000 1.403 378 I HN 0.119 nan 8.210 nan 0.000 0.530 379 N N 5.819 124.561 118.700 0.069 0.000 2.479 379 N HA 0.412 5.149 4.740 -0.005 0.000 0.285 379 N C -0.816 174.703 175.510 0.016 0.000 1.075 379 N CA -0.383 52.687 53.050 0.034 0.000 0.967 379 N CB 1.878 40.362 38.487 -0.006 0.000 1.137 379 N HN 0.181 nan 8.380 nan 0.000 0.472 380 V N 1.719 121.608 119.914 -0.041 0.000 2.459 380 V HA 0.407 4.524 4.120 -0.005 0.000 0.295 380 V C -0.144 175.833 176.094 -0.194 0.000 1.029 380 V CA -0.677 61.489 62.300 -0.223 0.000 0.874 380 V CB 1.748 33.488 31.823 -0.138 0.000 0.985 380 V HN 0.499 nan 8.190 nan 0.000 0.438 381 E N 4.403 124.438 120.200 -0.275 0.000 2.248 381 E HA 0.637 4.984 4.350 -0.005 0.000 0.267 381 E C -1.021 175.482 176.600 -0.162 0.000 0.877 381 E CA -0.529 55.774 56.400 -0.163 0.000 0.759 381 E CB 2.981 32.594 29.700 -0.146 0.000 1.182 381 E HN 0.638 nan 8.360 nan 0.000 0.418 382 M N 2.084 121.642 119.600 -0.069 0.000 2.484 382 M HA 0.486 4.963 4.480 -0.005 0.000 0.289 382 M C -1.412 174.895 176.300 0.012 0.000 1.206 382 M CA -0.536 54.737 55.300 -0.045 0.000 0.892 382 M CB 1.717 34.297 32.600 -0.033 0.000 1.712 382 M HN 0.828 nan 8.290 nan 0.000 0.462 383 C N 2.312 121.605 119.300 -0.012 0.000 3.090 383 C HA 0.916 5.373 4.460 -0.005 0.000 0.305 383 C C -1.006 173.954 174.990 -0.049 0.000 1.292 383 C CA -0.988 58.052 59.018 0.036 0.000 1.482 383 C CB 1.649 29.429 27.740 0.066 0.000 1.897 383 C HN 0.996 nan 8.230 nan 0.000 0.469 384 M N 2.781 122.369 119.600 -0.020 0.000 2.243 384 M HA 0.779 5.256 4.480 -0.005 0.000 0.324 384 M C -1.386 174.929 176.300 0.025 0.000 1.031 384 M CA -0.893 54.376 55.300 -0.052 0.000 0.949 384 M CB 0.889 33.440 32.600 -0.082 0.000 1.615 384 M HN 0.795 nan 8.290 nan 0.000 0.430 385 L N 3.504 124.741 121.223 0.023 0.000 2.333 385 L HA 0.643 4.980 4.340 -0.005 0.000 0.269 385 L C -0.495 176.442 176.870 0.112 0.000 1.010 385 L CA -0.943 53.929 54.840 0.053 0.000 0.818 385 L CB 1.965 43.978 42.059 -0.076 0.000 1.306 385 L HN 0.632 nan 8.230 nan 0.000 0.430 386 K N 2.578 123.023 120.400 0.076 0.000 2.265 386 K HA 0.374 4.691 4.320 -0.005 0.000 0.267 386 K C -0.705 175.860 176.600 -0.058 0.000 0.994 386 K CA -0.692 55.499 56.287 -0.159 0.000 0.860 386 K CB 1.368 33.750 32.500 -0.198 0.000 1.099 386 K HN 0.534 nan 8.250 nan 0.000 0.448 387 R N 4.720 125.147 120.500 -0.122 0.000 2.254 387 R HA 0.198 4.535 4.340 -0.005 0.000 0.318 387 R C -0.146 176.031 176.300 -0.205 0.000 1.031 387 R CA -0.554 55.479 56.100 -0.112 0.000 0.905 387 R CB 0.641 30.919 30.300 -0.038 0.000 1.050 387 R HN 0.637 nan 8.270 nan 0.000 0.456 388 R N 0.000 120.371 120.500 -0.215 0.000 2.786 388 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 388 R CA 0.000 56.003 56.100 -0.162 0.000 0.921 388 R CB 0.000 30.216 30.300 -0.140 0.000 0.687 388 R HN 0.000 nan 8.270 nan 0.000 0.535