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 2ggh_1_B DATA FIRST_RESID 6 DATA SEQUENCE RMFKIEAAEI VVARLPLKXX XXXXXXXXTH KVVPLLILHG EGVQGVAEGT DATA SEQUENCE MEARPMYREE TICGALCLLR GTFLPAILGQ TFANPEAVSD ALGSYRGNRM DATA SEQUENCE ARAMVEMAAW DLWARTLGVP LGTLLGGHKE QVEVGVSLGI QADEQATVDL DATA SEQUENCE VRRHVEQGYR RIKLKIKPGW DVQPVRATRE AFPDIRLTVD ANSAYTLADA DATA SEQUENCE GRLRQLDEYD LTYIEQPLAW DDLVDHAELA RRIRTPLCLD ESVASASDAR DATA SEQUENCE KALALGAGGV INLKVARVGG HAESRRVHDV AQSFGAPVWC GGMLESGIGR DATA SEQUENCE AHNIHLSTLS NFRLPGDTSS ASRYWERDLI QEPLEAVDGL MPVPQGPGTG DATA SEQUENCE VTLDREFLAT VTEAQEEHRA 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.505 176.300 0.342 0.000 0.893 6 R CA 0.000 56.236 56.100 0.227 0.000 0.921 6 R CB 0.000 30.379 30.300 0.132 0.000 0.687 7 M N 1.396 121.124 119.600 0.213 0.000 2.240 7 M HA 0.318 4.797 4.480 -0.002 0.000 0.333 7 M C -0.525 175.939 176.300 0.274 0.000 1.110 7 M CA 0.001 55.404 55.300 0.171 0.000 1.173 7 M CB 0.094 32.681 32.600 -0.021 0.000 1.458 7 M HN 0.491 nan 8.290 nan 0.000 0.458 8 F N -0.153 119.884 119.950 0.146 0.000 2.508 8 F HA 0.696 5.222 4.527 -0.002 0.000 0.325 8 F C -0.611 175.273 175.800 0.141 0.000 1.090 8 F CA -1.301 56.794 58.000 0.158 0.000 0.945 8 F CB 0.866 39.995 39.000 0.215 0.000 1.156 8 F HN 0.432 nan 8.300 nan 0.000 0.463 9 K N 4.374 124.900 120.400 0.210 0.000 2.213 9 K HA 0.577 4.896 4.320 -0.002 0.000 0.270 9 K C -1.155 175.586 176.600 0.235 0.000 1.002 9 K CA -0.627 55.728 56.287 0.112 0.000 0.868 9 K CB 1.032 33.567 32.500 0.057 0.000 1.093 9 K HN 0.882 nan 8.250 nan 0.000 0.454 10 I N 5.008 125.733 120.570 0.259 0.000 2.301 10 I HA 0.074 4.243 4.170 -0.002 0.000 0.292 10 I C 0.820 177.050 176.117 0.187 0.000 1.046 10 I CA -0.108 61.353 61.300 0.269 0.000 1.282 10 I CB 1.216 39.398 38.000 0.302 0.000 1.409 10 I HN 0.752 nan 8.210 nan 0.000 0.484 11 E N 4.809 125.115 120.200 0.176 0.000 2.166 11 E HA 0.273 4.622 4.350 -0.002 0.000 0.192 11 E C 0.494 177.175 176.600 0.134 0.000 0.967 11 E CA 0.183 56.661 56.400 0.131 0.000 0.840 11 E CB 0.425 30.192 29.700 0.111 0.000 0.795 11 E HN 0.712 nan 8.360 nan 0.000 0.470 12 A N 0.729 123.660 122.820 0.184 0.000 2.539 12 A HA 0.771 5.090 4.320 -0.002 0.000 0.296 12 A C -1.553 176.195 177.584 0.273 0.000 1.073 12 A CA -0.393 51.758 52.037 0.191 0.000 0.700 12 A CB 1.881 20.941 19.000 0.101 0.000 1.296 12 A HN 0.113 nan 8.150 nan 0.000 0.405 13 A N 0.945 123.915 122.820 0.250 0.000 2.393 13 A HA 0.764 5.083 4.320 -0.002 0.000 0.306 13 A C -0.835 176.897 177.584 0.248 0.000 1.050 13 A CA -0.444 51.733 52.037 0.233 0.000 0.724 13 A CB 1.091 20.190 19.000 0.165 0.000 1.248 13 A HN 0.754 nan 8.150 nan 0.000 0.424 14 E N 1.261 121.587 120.200 0.210 0.000 2.199 14 E HA 0.550 4.899 4.350 -0.002 0.000 0.269 14 E C -1.237 175.439 176.600 0.126 0.000 0.899 14 E CA -0.433 56.068 56.400 0.169 0.000 0.772 14 E CB 2.325 32.120 29.700 0.158 0.000 1.155 14 E HN 0.580 nan 8.360 nan 0.000 0.408 15 I N 2.763 123.410 120.570 0.128 0.000 2.339 15 I HA 0.277 4.446 4.170 -0.002 0.000 0.290 15 I C -0.807 175.339 176.117 0.049 0.000 0.994 15 I CA -0.901 60.448 61.300 0.081 0.000 1.191 15 I CB 1.373 39.427 38.000 0.090 0.000 1.343 15 I HN 0.163 nan 8.210 nan 0.000 0.458 16 V N 7.189 127.117 119.914 0.025 0.000 2.444 16 V HA 0.378 4.497 4.120 -0.002 0.000 0.294 16 V C -0.142 175.945 176.094 -0.012 0.000 1.022 16 V CA -0.728 61.574 62.300 0.002 0.000 0.850 16 V CB 2.025 33.844 31.823 -0.006 0.000 0.992 16 V HN 0.377 nan 8.190 nan 0.000 0.426 17 V N 4.338 124.241 119.914 -0.017 0.000 2.347 17 V HA 0.804 4.923 4.120 -0.002 0.000 0.280 17 V C 0.488 176.558 176.094 -0.039 0.000 1.021 17 V CA -0.278 62.009 62.300 -0.023 0.000 0.847 17 V CB 1.369 33.184 31.823 -0.014 0.000 0.990 17 V HN 1.005 nan 8.190 nan 0.000 0.444 18 A N 5.474 128.264 122.820 -0.051 0.000 2.311 18 A HA 0.866 5.185 4.320 -0.002 0.000 0.334 18 A C -0.071 177.491 177.584 -0.036 0.000 1.139 18 A CA -0.814 51.181 52.037 -0.071 0.000 0.830 18 A CB 1.362 20.290 19.000 -0.120 0.000 1.234 18 A HN 0.617 nan 8.150 nan 0.000 0.483 19 R N 1.430 121.918 120.500 -0.020 0.000 2.363 19 R HA 0.335 4.674 4.340 -0.002 0.000 0.297 19 R C -1.924 174.476 176.300 0.167 0.000 1.208 19 R CA -0.516 55.622 56.100 0.064 0.000 1.121 19 R CB 0.642 30.944 30.300 0.003 0.000 1.124 19 R HN 0.594 nan 8.270 nan 0.000 0.561 20 L N 5.719 127.032 121.223 0.150 0.000 2.264 20 L HA 0.479 4.818 4.340 -0.002 0.000 0.289 20 L C -2.326 174.697 176.870 0.255 0.000 1.044 20 L CA -2.083 52.825 54.840 0.114 0.000 0.807 20 L CB 1.425 43.370 42.059 -0.191 0.000 1.192 20 L HN 0.328 nan 8.230 nan 0.000 0.425 21 P HA 0.087 nan 4.420 nan 0.000 0.271 21 P C -0.713 176.684 177.300 0.163 0.000 1.226 21 P CA -0.404 62.589 63.100 -0.178 0.000 0.765 21 P CB 0.402 32.014 31.700 -0.147 0.000 0.835 22 L N 3.254 124.509 121.223 0.053 0.000 2.467 22 L HA 0.182 4.521 4.340 -0.002 0.000 0.270 22 L C 1.266 178.136 176.870 0.001 0.000 1.205 22 L CA 0.116 54.977 54.840 0.034 0.000 0.828 22 L CB -0.528 41.506 42.059 -0.041 0.000 1.101 22 L HN 0.403 nan 8.230 nan 0.000 0.479 35 H N 0.474 119.602 119.070 0.095 0.000 2.894 35 H HA 0.745 5.300 4.556 -0.002 0.000 0.368 35 H C -1.304 174.115 175.328 0.152 0.000 1.181 35 H CA -0.820 55.309 56.048 0.135 0.000 1.146 35 H CB 2.671 32.492 29.762 0.098 0.000 1.839 35 H HN 0.147 nan 8.280 nan 0.000 0.557 36 K N 1.431 122.031 120.400 0.333 0.000 2.397 36 K HA 0.327 4.646 4.320 -0.002 0.000 0.253 36 K C -1.244 175.471 176.600 0.191 0.000 0.932 36 K CA -0.640 55.810 56.287 0.272 0.000 0.795 36 K CB 1.874 34.606 32.500 0.387 0.000 1.159 36 K HN 0.237 nan 8.250 nan 0.000 0.424 37 V N 4.604 124.591 119.914 0.122 0.000 2.439 37 V HA 0.113 4.231 4.120 -0.002 0.000 0.271 37 V C -0.357 175.764 176.094 0.045 0.000 1.040 37 V CA -0.437 61.901 62.300 0.064 0.000 1.002 37 V CB 1.015 32.863 31.823 0.041 0.000 1.000 37 V HN 0.469 nan 8.190 nan 0.000 0.477 38 V N 8.789 128.706 119.914 0.006 0.000 2.293 38 V HA 0.334 4.453 4.120 -0.002 0.000 0.275 38 V C -2.264 173.814 176.094 -0.027 0.000 1.021 38 V CA -1.819 60.468 62.300 -0.022 0.000 0.815 38 V CB 1.490 33.260 31.823 -0.090 0.000 1.025 38 V HN 0.734 nan 8.190 nan 0.000 0.448 39 P HA 0.463 nan 4.420 nan 0.000 0.287 39 P C -0.898 176.393 177.300 -0.016 0.000 1.281 39 P CA -0.186 62.906 63.100 -0.014 0.000 0.781 39 P CB 1.069 32.765 31.700 -0.008 0.000 0.903 40 L N 3.440 124.655 121.223 -0.013 0.000 2.346 40 L HA 0.588 4.927 4.340 -0.002 0.000 0.274 40 L C -0.252 176.621 176.870 0.005 0.000 1.007 40 L CA -1.166 53.669 54.840 -0.008 0.000 0.818 40 L CB 2.000 44.052 42.059 -0.012 0.000 1.284 40 L HN 0.210 nan 8.230 nan 0.000 0.424 41 L N 3.735 124.961 121.223 0.006 0.000 2.333 41 L HA 0.621 4.960 4.340 -0.002 0.000 0.280 41 L C -0.962 175.912 176.870 0.006 0.000 1.004 41 L CA 0.020 54.869 54.840 0.016 0.000 0.820 41 L CB 1.485 43.553 42.059 0.015 0.000 1.247 41 L HN 0.384 nan 8.230 nan 0.000 0.416 42 I N 6.127 126.698 120.570 0.000 0.000 2.389 42 I HA 0.394 4.563 4.170 -0.002 0.000 0.288 42 I C -0.762 175.286 176.117 -0.115 0.000 0.999 42 I CA -0.346 60.907 61.300 -0.078 0.000 1.129 42 I CB 1.424 39.370 38.000 -0.089 0.000 1.288 42 I HN 0.432 nan 8.210 nan 0.000 0.444 43 L N 5.930 127.066 121.223 -0.145 0.000 2.317 43 L HA 0.526 4.865 4.340 -0.002 0.000 0.281 43 L C -0.407 176.354 176.870 -0.183 0.000 1.024 43 L CA -0.698 54.099 54.840 -0.071 0.000 0.810 43 L CB 1.093 43.163 42.059 0.019 0.000 1.240 43 L HN 0.515 nan 8.230 nan 0.000 0.427 44 H N 1.892 121.015 119.070 0.088 0.000 2.489 44 H HA 0.725 5.280 4.556 -0.002 0.000 0.343 44 H C -0.187 175.206 175.328 0.109 0.000 1.086 44 H CA -0.532 55.565 56.048 0.082 0.000 1.198 44 H CB 2.310 32.114 29.762 0.069 0.000 1.490 44 H HN 0.777 nan 8.280 nan 0.000 0.504 45 G N 1.233 110.163 108.800 0.217 0.000 2.596 45 G HA2 0.194 4.153 3.960 -0.002 0.000 0.296 45 G HA3 0.194 4.153 3.960 -0.002 0.000 0.296 45 G C -0.781 174.215 174.900 0.159 0.000 1.513 45 G CA -0.860 44.361 45.100 0.202 0.000 0.851 45 G HN 0.469 nan 8.290 nan 0.000 0.548 46 E N -0.635 119.652 120.200 0.145 0.000 2.586 46 E HA -0.277 4.072 4.350 -0.002 0.000 0.259 46 E C 1.477 178.126 176.600 0.081 0.000 1.107 46 E CA 1.990 58.459 56.400 0.115 0.000 0.754 46 E CB -1.612 28.172 29.700 0.140 0.000 1.335 46 E HN 2.594 nan 8.360 nan 0.000 0.411 47 G N -1.898 106.952 108.800 0.083 0.000 2.179 47 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.260 47 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.260 47 G C 0.499 175.439 174.900 0.066 0.000 0.977 47 G CA 1.127 46.267 45.100 0.066 0.000 0.641 47 G HN 1.067 nan 8.290 nan 0.000 0.533 48 V N -2.852 117.104 119.914 0.070 0.000 3.182 48 V HA 0.990 5.109 4.120 -0.002 0.000 0.311 48 V C -0.415 175.706 176.094 0.045 0.000 1.221 48 V CA -0.174 62.153 62.300 0.044 0.000 1.060 48 V CB 1.738 33.559 31.823 -0.002 0.000 1.164 48 V HN 1.121 nan 8.190 nan 0.000 0.466 49 Q N 0.251 120.038 119.800 -0.020 0.000 2.379 49 Q HA 0.776 5.115 4.340 -0.002 0.000 0.278 49 Q C -0.639 175.302 176.000 -0.098 0.000 1.068 49 Q CA -0.611 55.118 55.803 -0.122 0.000 0.816 49 Q CB 2.198 30.795 28.738 -0.235 0.000 1.387 49 Q HN 1.276 nan 8.270 nan 0.000 0.413 50 G N 0.904 109.643 108.800 -0.102 0.000 2.415 50 G HA2 0.592 4.550 3.960 -0.002 0.000 0.327 50 G HA3 0.592 4.550 3.960 -0.002 0.000 0.327 50 G C -1.049 173.840 174.900 -0.018 0.000 1.182 50 G CA -0.661 44.420 45.100 -0.032 0.000 0.924 50 G HN 0.409 nan 8.290 nan 0.000 0.470 51 V N 0.677 120.621 119.914 0.051 0.000 2.604 51 V HA 0.883 5.002 4.120 -0.002 0.000 0.305 51 V C 0.264 176.474 176.094 0.193 0.000 1.043 51 V CA -0.561 61.783 62.300 0.073 0.000 0.888 51 V CB 1.222 33.072 31.823 0.045 0.000 0.995 51 V HN 1.222 nan 8.190 nan 0.000 0.429 52 A N 3.140 126.010 122.820 0.082 0.000 2.569 52 A HA 0.907 5.226 4.320 -0.002 0.000 0.290 52 A C -1.058 176.504 177.584 -0.037 0.000 1.136 52 A CA -0.638 51.386 52.037 -0.021 0.000 0.710 52 A CB 2.070 20.984 19.000 -0.144 0.000 1.303 52 A HN 0.841 nan 8.150 nan 0.000 0.413 53 E N 0.543 120.694 120.200 -0.081 0.000 2.246 53 E HA 0.535 4.884 4.350 -0.002 0.000 0.266 53 E C 0.018 176.585 176.600 -0.056 0.000 0.880 53 E CA -0.632 55.742 56.400 -0.045 0.000 0.762 53 E CB 1.679 31.367 29.700 -0.020 0.000 1.180 53 E HN 1.005 nan 8.360 nan 0.000 0.416 54 G N 1.319 110.099 108.800 -0.034 0.000 2.467 54 G HA2 0.233 4.192 3.960 -0.002 0.000 0.257 54 G HA3 0.233 4.192 3.960 -0.002 0.000 0.257 54 G C 0.607 175.495 174.900 -0.020 0.000 1.227 54 G CA 0.075 45.159 45.100 -0.026 0.000 0.835 54 G HN 0.589 nan 8.290 nan 0.000 0.556 55 T N -0.148 114.395 114.554 -0.019 0.000 3.084 55 T HA 0.204 4.553 4.350 -0.002 0.000 0.270 55 T C 1.078 175.779 174.700 0.001 0.000 1.008 55 T CA -0.412 61.675 62.100 -0.021 0.000 0.900 55 T CB -0.065 68.774 68.868 -0.049 0.000 1.084 55 T HN 0.529 nan 8.240 nan 0.000 0.538 56 M N 1.416 121.024 119.600 0.014 0.000 2.243 56 M HA 0.525 5.004 4.480 -0.002 0.000 0.341 56 M C -0.587 175.724 176.300 0.018 0.000 1.130 56 M CA 0.037 55.352 55.300 0.024 0.000 1.162 56 M CB 0.198 32.807 32.600 0.015 0.000 1.497 56 M HN 0.082 nan 8.290 nan 0.000 0.456 57 E N 1.653 121.866 120.200 0.021 0.000 2.267 57 E HA 0.607 4.956 4.350 -0.002 0.000 0.258 57 E C 1.008 177.613 176.600 0.009 0.000 1.074 57 E CA -0.434 55.977 56.400 0.018 0.000 0.915 57 E CB 0.923 30.637 29.700 0.023 0.000 1.186 57 E HN 0.771 nan 8.360 nan 0.000 0.439 58 A N 1.225 124.052 122.820 0.011 0.000 1.908 58 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 58 A C 0.789 178.372 177.584 -0.002 0.000 1.181 58 A CA 1.431 53.470 52.037 0.005 0.000 0.627 58 A CB -0.201 18.804 19.000 0.009 0.000 0.818 58 A HN 0.433 nan 8.150 nan 0.000 0.445 59 R N -1.268 119.230 120.500 -0.003 0.000 2.854 59 R HA 0.431 4.770 4.340 -0.002 0.000 0.271 59 R C -2.992 173.294 176.300 -0.023 0.000 0.996 59 R CA -2.293 53.800 56.100 -0.013 0.000 0.961 59 R CB 0.963 31.257 30.300 -0.011 0.000 1.182 59 R HN -0.041 nan 8.270 nan 0.000 0.479 60 P HA 0.139 nan 4.420 nan 0.000 0.252 60 P C -0.346 176.886 177.300 -0.114 0.000 1.727 60 P CA 0.334 63.386 63.100 -0.079 0.000 1.134 60 P CB 0.266 31.915 31.700 -0.086 0.000 1.876 61 M N 0.466 120.016 119.600 -0.083 0.000 2.906 61 M HA 0.044 4.523 4.480 -0.002 0.000 0.252 61 M C 1.715 177.949 176.300 -0.110 0.000 1.359 61 M CA 0.843 56.095 55.300 -0.081 0.000 1.239 61 M CB -0.337 32.253 32.600 -0.018 0.000 1.229 61 M HN 0.077 nan 8.290 nan 0.000 0.547 62 Y N 1.064 121.267 120.300 -0.161 0.000 2.263 62 Y HA 0.137 4.686 4.550 -0.002 0.000 0.292 62 Y C 1.371 177.092 175.900 -0.298 0.000 1.130 62 Y CA 1.231 59.228 58.100 -0.172 0.000 1.179 62 Y CB 0.348 38.749 38.460 -0.097 0.000 0.998 62 Y HN -0.007 nan 8.280 nan 0.000 0.532 63 R N -0.973 119.260 120.500 -0.445 0.000 3.317 63 R HA 0.106 4.445 4.340 -0.002 0.000 0.259 63 R C 1.193 177.259 176.300 -0.390 0.000 1.143 63 R CA 0.148 55.860 56.100 -0.646 0.000 0.969 63 R CB 0.448 30.440 30.300 -0.513 0.000 1.465 63 R HN 0.102 nan 8.270 nan 0.000 0.430 64 E N 0.920 120.954 120.200 -0.276 0.000 2.299 64 E HA 0.012 4.361 4.350 -0.002 0.000 0.193 64 E C -0.602 175.960 176.600 -0.064 0.000 0.998 64 E CA 0.916 57.232 56.400 -0.140 0.000 0.851 64 E CB 0.314 30.000 29.700 -0.025 0.000 0.795 64 E HN 0.426 nan 8.360 nan 0.000 0.492 65 E N 1.118 121.293 120.200 -0.042 0.000 2.318 65 E HA 0.306 4.655 4.350 -0.002 0.000 0.265 65 E C -0.261 176.329 176.600 -0.016 0.000 1.069 65 E CA -0.143 56.249 56.400 -0.014 0.000 0.893 65 E CB 1.335 31.040 29.700 0.008 0.000 1.076 65 E HN 0.251 nan 8.360 nan 0.000 0.414 66 T N -2.131 112.414 114.554 -0.015 0.000 2.906 66 T HA 0.387 4.736 4.350 -0.002 0.000 0.295 66 T C 1.042 175.734 174.700 -0.014 0.000 1.075 66 T CA -0.769 61.323 62.100 -0.014 0.000 1.005 66 T CB 0.696 69.553 68.868 -0.018 0.000 1.136 66 T HN 0.391 nan 8.240 nan 0.000 0.498 67 I N 0.455 121.019 120.570 -0.010 0.000 2.163 67 I HA -0.172 3.997 4.170 -0.002 0.000 0.243 67 I C 2.977 179.080 176.117 -0.023 0.000 1.085 67 I CA 1.587 62.880 61.300 -0.013 0.000 1.347 67 I CB -0.447 37.550 38.000 -0.006 0.000 1.044 67 I HN 0.909 nan 8.210 nan 0.000 0.408 68 C N 1.506 120.793 119.300 -0.022 0.000 2.413 68 C HA -0.138 4.321 4.460 -0.002 0.000 0.277 68 C C 3.001 177.965 174.990 -0.044 0.000 1.228 68 C CA 1.355 60.356 59.018 -0.029 0.000 1.731 68 C CB -1.607 26.119 27.740 -0.024 0.000 2.042 68 C HN 0.613 nan 8.230 nan 0.000 0.468 69 G N -0.114 108.659 108.800 -0.045 0.000 2.422 69 G HA2 0.040 3.999 3.960 -0.002 0.000 0.218 69 G HA3 0.040 3.999 3.960 -0.002 0.000 0.218 69 G C 1.980 176.825 174.900 -0.091 0.000 1.146 69 G CA 1.174 46.236 45.100 -0.063 0.000 0.769 69 G HN 0.868 nan 8.290 nan 0.000 0.547 70 A N 0.557 123.336 122.820 -0.069 0.000 1.898 70 A HA 0.169 4.488 4.320 -0.002 0.000 0.216 70 A C 2.411 179.932 177.584 -0.105 0.000 1.181 70 A CA 1.074 53.064 52.037 -0.077 0.000 0.620 70 A CB -0.346 18.635 19.000 -0.032 0.000 0.819 70 A HN 0.334 nan 8.150 nan 0.000 0.442 71 L N -0.952 120.224 121.223 -0.078 0.000 2.093 71 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 71 L C 2.723 179.526 176.870 -0.113 0.000 1.085 71 L CA 0.979 55.773 54.840 -0.076 0.000 0.755 71 L CB -0.847 41.189 42.059 -0.039 0.000 0.904 71 L HN 0.474 nan 8.230 nan 0.000 0.435 72 C N -0.164 119.067 119.300 -0.116 0.000 2.413 72 C HA -0.205 4.254 4.460 -0.002 0.000 0.276 72 C C 2.778 177.632 174.990 -0.228 0.000 1.236 72 C CA 0.754 59.689 59.018 -0.137 0.000 1.735 72 C CB -0.694 26.976 27.740 -0.117 0.000 2.031 72 C HN 0.435 nan 8.230 nan 0.000 0.474 73 L N 0.259 121.296 121.223 -0.311 0.000 2.046 73 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 73 L C 2.302 178.769 176.870 -0.671 0.000 1.077 73 L CA 1.725 56.223 54.840 -0.571 0.000 0.747 73 L CB -0.687 40.971 42.059 -0.669 0.000 0.896 73 L HN 0.322 nan 8.230 nan 0.000 0.432 74 L N -1.125 119.850 121.223 -0.413 0.000 1.970 74 L HA -0.261 4.078 4.340 -0.002 0.000 0.212 74 L C 2.790 179.510 176.870 -0.249 0.000 1.071 74 L CA 1.558 56.256 54.840 -0.238 0.000 0.751 74 L CB -0.541 41.449 42.059 -0.116 0.000 0.889 74 L HN 0.208 nan 8.230 nan 0.000 0.432 75 R N -0.405 119.943 120.500 -0.253 0.000 2.097 75 R HA -0.166 4.173 4.340 -0.002 0.000 0.236 75 R C 2.142 178.319 176.300 -0.203 0.000 1.135 75 R CA 1.690 57.623 56.100 -0.279 0.000 0.934 75 R CB -0.751 29.477 30.300 -0.120 0.000 0.846 75 R HN 0.469 nan 8.270 nan 0.000 0.431 76 G N -1.861 106.831 108.800 -0.179 0.000 2.683 76 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.213 76 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.213 76 G C 0.919 175.727 174.900 -0.152 0.000 1.142 76 G CA 0.728 45.747 45.100 -0.136 0.000 0.793 76 G HN 0.286 nan 8.290 nan 0.000 0.534 77 T N -0.392 114.016 114.554 -0.242 0.000 3.280 77 T HA 0.179 4.528 4.350 -0.002 0.000 0.256 77 T C 1.692 176.387 174.700 -0.009 0.000 0.995 77 T CA -0.199 61.766 62.100 -0.224 0.000 1.144 77 T CB -0.049 68.495 68.868 -0.538 0.000 1.140 77 T HN 0.001 nan 8.240 nan 0.000 0.423 78 F N 2.084 121.934 119.950 -0.167 0.000 2.163 78 F HA 0.272 4.798 4.527 -0.002 0.000 0.297 78 F C 2.121 177.880 175.800 -0.067 0.000 1.094 78 F CA 0.142 58.078 58.000 -0.107 0.000 1.290 78 F CB -1.208 37.727 39.000 -0.108 0.000 1.017 78 F HN 0.081 nan 8.300 nan 0.000 0.483 79 L N -0.283 120.991 121.223 0.085 0.000 2.044 79 L HA -0.111 4.228 4.340 -0.002 0.000 0.205 79 L C -0.281 176.616 176.870 0.045 0.000 1.075 79 L CA 1.192 56.045 54.840 0.021 0.000 0.747 79 L CB -2.076 39.912 42.059 -0.119 0.000 0.903 79 L HN 0.028 nan 8.230 nan 0.000 0.435 80 P HA -0.165 nan 4.420 nan 0.000 0.219 80 P C 1.390 178.742 177.300 0.085 0.000 1.146 80 P CA 1.616 64.749 63.100 0.054 0.000 0.808 80 P CB 0.010 31.731 31.700 0.035 0.000 0.779 81 A N -0.236 122.652 122.820 0.113 0.000 1.930 81 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 81 A C 2.032 179.714 177.584 0.163 0.000 1.175 81 A CA 1.627 53.748 52.037 0.141 0.000 0.627 81 A CB -1.341 17.769 19.000 0.182 0.000 0.815 81 A HN 0.366 nan 8.150 nan 0.000 0.443 82 I N -3.906 116.766 120.570 0.169 0.000 3.854 82 I HA 0.326 4.495 4.170 -0.002 0.000 0.312 82 I C 0.081 176.344 176.117 0.243 0.000 1.273 82 I CA -0.280 61.181 61.300 0.269 0.000 1.298 82 I CB -0.011 38.073 38.000 0.140 0.000 1.071 82 I HN -0.041 nan 8.210 nan 0.000 0.428 83 L N 3.415 124.730 121.223 0.153 0.000 2.455 83 L HA 0.329 4.668 4.340 -0.002 0.000 0.272 83 L C 1.380 178.308 176.870 0.096 0.000 1.174 83 L CA 1.061 55.980 54.840 0.131 0.000 0.869 83 L CB 0.640 42.766 42.059 0.112 0.000 1.130 83 L HN 0.585 nan 8.230 nan 0.000 0.474 84 G N 1.499 110.351 108.800 0.086 0.000 2.225 84 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.254 84 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.254 84 G C 0.301 175.187 174.900 -0.023 0.000 0.988 84 G CA -0.423 44.698 45.100 0.035 0.000 0.625 84 G HN 0.503 nan 8.290 nan 0.000 0.527 85 Q N 0.642 120.417 119.800 -0.042 0.000 2.221 85 Q HA 0.622 4.961 4.340 -0.002 0.000 0.242 85 Q C -0.177 175.529 176.000 -0.489 0.000 0.940 85 Q CA 0.144 55.774 55.803 -0.288 0.000 0.896 85 Q CB 1.365 29.878 28.738 -0.376 0.000 1.226 85 Q HN 0.230 nan 8.270 nan 0.000 0.463 86 T N 1.826 115.942 114.554 -0.730 0.000 2.823 86 T HA 0.687 5.036 4.350 -0.002 0.000 0.279 86 T C -0.788 173.304 174.700 -1.014 0.000 0.998 86 T CA -0.277 61.449 62.100 -0.622 0.000 0.994 86 T CB 0.328 68.998 68.868 -0.331 0.000 0.960 86 T HN 0.254 nan 8.240 nan 0.000 0.448 87 F N 0.210 119.778 119.950 -0.636 0.000 2.576 87 F HA 0.590 5.116 4.527 -0.002 0.000 0.313 87 F C 0.923 176.248 175.800 -0.792 0.000 1.078 87 F CA -1.193 56.325 58.000 -0.804 0.000 0.921 87 F CB 1.676 39.996 39.000 -1.133 0.000 1.232 87 F HN 0.643 nan 8.300 nan 0.000 0.459 88 A N 1.759 124.389 122.820 -0.318 0.000 1.975 88 A HA 0.195 4.514 4.320 -0.002 0.000 0.215 88 A C 0.142 177.417 177.584 -0.515 0.000 1.170 88 A CA 1.170 53.044 52.037 -0.273 0.000 0.656 88 A CB -0.497 18.400 19.000 -0.171 0.000 0.821 88 A HN 0.819 nan 8.150 nan 0.000 0.449 89 N N -4.029 114.348 118.700 -0.538 0.000 3.116 89 N HA 0.321 5.059 4.740 -0.002 0.000 0.244 89 N C -3.131 172.027 175.510 -0.587 0.000 1.485 89 N CA -1.508 50.984 53.050 -0.930 0.000 0.884 89 N CB 0.232 38.223 38.487 -0.827 0.000 1.415 89 N HN -0.290 nan 8.380 nan 0.000 0.524 90 P HA -0.015 nan 4.420 nan 0.000 0.222 90 P C 0.428 177.456 177.300 -0.454 0.000 1.147 90 P CA 1.231 63.914 63.100 -0.695 0.000 0.790 90 P CB 0.296 31.130 31.700 -1.444 0.000 0.780 91 E N -0.074 119.901 120.200 -0.375 0.000 2.072 91 E HA -0.116 4.233 4.350 -0.002 0.000 0.191 91 E C 2.159 178.661 176.600 -0.162 0.000 0.985 91 E CA 1.415 57.709 56.400 -0.176 0.000 0.801 91 E CB -1.065 28.575 29.700 -0.099 0.000 0.750 91 E HN 0.131 nan 8.360 nan 0.000 0.452 92 A N 0.464 123.174 122.820 -0.184 0.000 1.972 92 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 92 A C 2.414 179.918 177.584 -0.133 0.000 1.169 92 A CA 1.305 53.293 52.037 -0.082 0.000 0.635 92 A CB -0.609 18.389 19.000 -0.004 0.000 0.810 92 A HN 0.152 nan 8.150 nan 0.000 0.446 93 V N 0.750 120.414 119.914 -0.416 0.000 2.307 93 V HA -0.219 3.900 4.120 -0.002 0.000 0.245 93 V C 2.982 178.849 176.094 -0.377 0.000 1.045 93 V CA 2.372 64.228 62.300 -0.741 0.000 1.024 93 V CB -0.879 30.483 31.823 -0.769 0.000 0.651 93 V HN 0.799 nan 8.190 nan 0.000 0.449 94 S N 0.121 115.664 115.700 -0.262 0.000 2.428 94 S HA -0.227 4.242 4.470 -0.002 0.000 0.230 94 S C 1.702 176.219 174.600 -0.138 0.000 1.014 94 S CA 1.480 59.562 58.200 -0.197 0.000 0.957 94 S CB -0.571 62.548 63.200 -0.135 0.000 0.784 94 S HN 0.688 nan 8.310 nan 0.000 0.499 95 D N 2.431 122.771 120.400 -0.100 0.000 2.182 95 D HA -0.048 4.591 4.640 -0.002 0.000 0.201 95 D C 1.877 178.160 176.300 -0.030 0.000 0.986 95 D CA 1.224 55.192 54.000 -0.053 0.000 0.847 95 D CB -0.500 40.279 40.800 -0.034 0.000 0.942 95 D HN 0.513 nan 8.370 nan 0.000 0.467 96 A N -0.359 122.452 122.820 -0.014 0.000 2.216 96 A HA 0.050 4.369 4.320 -0.002 0.000 0.214 96 A C 1.903 179.505 177.584 0.030 0.000 1.160 96 A CA 0.576 52.641 52.037 0.047 0.000 0.725 96 A CB -0.391 18.705 19.000 0.161 0.000 0.784 96 A HN 0.427 nan 8.150 nan 0.000 0.472 97 L N -1.705 119.488 121.223 -0.050 0.000 2.693 97 L HA 0.162 4.501 4.340 -0.002 0.000 0.235 97 L C 2.247 179.145 176.870 0.046 0.000 1.127 97 L CA 0.404 55.216 54.840 -0.046 0.000 0.914 97 L CB -0.051 41.741 42.059 -0.444 0.000 1.193 97 L HN 0.410 nan 8.230 nan 0.000 0.502 98 G N 0.397 109.190 108.800 -0.011 0.000 2.498 98 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.219 98 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.219 98 G C 1.497 176.372 174.900 -0.043 0.000 1.119 98 G CA 0.982 46.068 45.100 -0.022 0.000 0.766 98 G HN 0.476 nan 8.290 nan 0.000 0.552 99 S N -0.896 114.716 115.700 -0.147 0.000 2.701 99 S HA 0.315 4.784 4.470 -0.002 0.000 0.220 99 S C 0.027 174.381 174.600 -0.409 0.000 0.954 99 S CA -0.640 57.387 58.200 -0.289 0.000 0.936 99 S CB -0.380 62.604 63.200 -0.359 0.000 0.777 99 S HN 0.309 nan 8.310 nan 0.000 0.518 100 Y N 1.414 121.756 120.300 0.069 0.000 2.409 100 Y HA 0.565 5.114 4.550 -0.002 0.000 0.339 100 Y C 0.765 176.718 175.900 0.089 0.000 1.033 100 Y CA -1.330 56.836 58.100 0.110 0.000 1.094 100 Y CB 1.204 39.804 38.460 0.232 0.000 1.210 100 Y HN -0.060 nan 8.280 nan 0.000 0.456 101 R N 1.415 122.056 120.500 0.235 0.000 2.428 101 R HA 0.518 4.857 4.340 -0.002 0.000 0.294 101 R C 0.635 177.021 176.300 0.144 0.000 1.000 101 R CA 0.024 56.209 56.100 0.142 0.000 0.960 101 R CB 1.159 31.516 30.300 0.096 0.000 1.076 101 R HN 0.968 nan 8.270 nan 0.000 0.475 102 G N 2.445 111.311 108.800 0.109 0.000 2.582 102 G HA2 -0.422 3.537 3.960 -0.002 0.000 0.288 102 G HA3 -0.422 3.537 3.960 -0.002 0.000 0.288 102 G C -0.093 174.880 174.900 0.122 0.000 1.247 102 G CA 0.282 45.442 45.100 0.100 0.000 0.972 102 G HN 0.874 nan 8.290 nan 0.000 0.557 103 N N -0.478 118.286 118.700 0.108 0.000 2.727 103 N HA -0.196 4.543 4.740 -0.002 0.000 0.249 103 N C 1.497 177.085 175.510 0.130 0.000 1.048 103 N CA 1.308 54.430 53.050 0.120 0.000 0.714 103 N CB -0.446 38.132 38.487 0.152 0.000 0.959 103 N HN 0.717 nan 8.380 nan 0.000 0.544 104 R N 0.188 120.740 120.500 0.088 0.000 2.115 104 R HA 0.061 4.400 4.340 -0.002 0.000 0.230 104 R C 2.295 178.624 176.300 0.049 0.000 1.111 104 R CA 1.356 57.494 56.100 0.063 0.000 0.976 104 R CB -0.009 30.320 30.300 0.048 0.000 0.870 104 R HN 0.384 nan 8.270 nan 0.000 0.445 105 M N -0.365 119.267 119.600 0.053 0.000 2.200 105 M HA -0.046 4.433 4.480 -0.002 0.000 0.265 105 M C 2.484 178.810 176.300 0.044 0.000 1.066 105 M CA 1.447 56.768 55.300 0.034 0.000 1.127 105 M CB -0.191 32.432 32.600 0.038 0.000 1.379 105 M HN 0.194 nan 8.290 nan 0.000 0.420 106 A N 0.563 123.434 122.820 0.085 0.000 1.902 106 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 106 A C 2.216 179.927 177.584 0.211 0.000 1.181 106 A CA 1.334 53.453 52.037 0.137 0.000 0.623 106 A CB -0.503 18.583 19.000 0.143 0.000 0.818 106 A HN 0.331 nan 8.150 nan 0.000 0.443 107 R N -0.418 120.195 120.500 0.188 0.000 2.096 107 R HA -0.069 4.270 4.340 -0.002 0.000 0.235 107 R C 2.383 178.660 176.300 -0.038 0.000 1.127 107 R CA 1.337 57.434 56.100 -0.005 0.000 0.968 107 R CB -0.974 29.282 30.300 -0.073 0.000 0.861 107 R HN 0.529 nan 8.270 nan 0.000 0.440 108 A N 0.969 123.779 122.820 -0.015 0.000 1.972 108 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 108 A C 2.250 179.795 177.584 -0.065 0.000 1.169 108 A CA 1.208 53.214 52.037 -0.052 0.000 0.635 108 A CB -0.377 18.579 19.000 -0.073 0.000 0.810 108 A HN 0.192 nan 8.150 nan 0.000 0.446 109 M N -0.848 118.732 119.600 -0.033 0.000 2.117 109 M HA -0.133 4.346 4.480 -0.002 0.000 0.262 109 M C 2.062 178.351 176.300 -0.019 0.000 1.065 109 M CA 1.439 56.717 55.300 -0.036 0.000 1.114 109 M CB -0.444 32.154 32.600 -0.003 0.000 1.361 109 M HN 0.253 nan 8.290 nan 0.000 0.408 110 V N -0.021 119.889 119.914 -0.007 0.000 2.323 110 V HA -0.207 3.912 4.120 -0.002 0.000 0.244 110 V C 2.433 178.503 176.094 -0.040 0.000 1.041 110 V CA 1.752 64.036 62.300 -0.026 0.000 1.025 110 V CB -0.752 31.032 31.823 -0.064 0.000 0.656 110 V HN 0.474 nan 8.190 nan 0.000 0.451 111 E N 0.071 120.246 120.200 -0.042 0.000 2.077 111 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 111 E C 2.174 178.876 176.600 0.169 0.000 0.989 111 E CA 1.723 58.132 56.400 0.014 0.000 0.800 111 E CB -0.102 29.617 29.700 0.032 0.000 0.746 111 E HN 0.575 nan 8.360 nan 0.000 0.452 112 M N -0.245 119.424 119.600 0.115 0.000 2.236 112 M HA -0.037 4.442 4.480 -0.002 0.000 0.266 112 M C 2.455 178.924 176.300 0.281 0.000 1.070 112 M CA 1.207 56.625 55.300 0.198 0.000 1.137 112 M CB -0.169 32.281 32.600 -0.250 0.000 1.378 112 M HN 0.073 nan 8.290 nan 0.000 0.426 113 A N 0.799 123.691 122.820 0.120 0.000 1.908 113 A HA -0.106 4.213 4.320 -0.002 0.000 0.218 113 A C 2.399 180.045 177.584 0.103 0.000 1.181 113 A CA 2.033 54.142 52.037 0.120 0.000 0.627 113 A CB -0.987 18.038 19.000 0.043 0.000 0.818 113 A HN 0.487 nan 8.150 nan 0.000 0.445 114 A N -1.479 121.378 122.820 0.061 0.000 1.908 114 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 114 A C 1.991 179.552 177.584 -0.039 0.000 1.181 114 A CA 1.451 53.471 52.037 -0.027 0.000 0.627 114 A CB -0.931 18.007 19.000 -0.103 0.000 0.818 114 A HN 0.752 nan 8.150 nan 0.000 0.445 115 W N -0.102 121.255 121.300 0.095 0.000 2.335 115 W HA -0.172 4.487 4.660 -0.001 0.000 0.311 115 W C 2.130 178.688 176.519 0.064 0.000 1.213 115 W CA 1.457 58.888 57.345 0.143 0.000 1.274 115 W CB -0.256 29.331 29.460 0.211 0.000 1.148 115 W HN 0.458 nan 8.180 nan 0.000 0.498 116 D N 0.050 120.632 120.400 0.304 0.000 2.104 116 D HA -0.213 4.426 4.640 -0.002 0.000 0.194 116 D C 2.023 178.320 176.300 -0.004 0.000 0.994 116 D CA 1.526 55.582 54.000 0.093 0.000 0.830 116 D CB -0.518 40.342 40.800 0.099 0.000 0.959 116 D HN 0.014 nan 8.370 nan 0.000 0.452 117 L N 0.512 121.719 121.223 -0.027 0.000 2.017 117 L HA -0.081 4.258 4.340 -0.002 0.000 0.208 117 L C 2.214 178.968 176.870 -0.192 0.000 1.073 117 L CA 1.889 56.661 54.840 -0.113 0.000 0.745 117 L CB -1.048 40.934 42.059 -0.128 0.000 0.894 117 L HN 0.398 nan 8.230 nan 0.000 0.432 118 W N 0.485 121.468 121.300 -0.529 0.000 2.333 118 W HA -0.307 4.351 4.660 -0.002 0.000 0.316 118 W C 2.162 178.523 176.519 -0.263 0.000 1.215 118 W CA 1.901 58.876 57.345 -0.617 0.000 1.278 118 W CB -0.342 28.709 29.460 -0.682 0.000 1.154 118 W HN 0.353 nan 8.180 nan 0.000 0.486 119 A N 1.300 123.967 122.820 -0.255 0.000 1.917 119 A HA -0.250 4.069 4.320 -0.002 0.000 0.219 119 A C 1.992 179.409 177.584 -0.278 0.000 1.182 119 A CA 2.135 53.983 52.037 -0.313 0.000 0.633 119 A CB -0.986 17.941 19.000 -0.122 0.000 0.819 119 A HN 0.466 nan 8.150 nan 0.000 0.448 120 R N -0.704 119.678 120.500 -0.196 0.000 2.148 120 R HA -0.071 4.268 4.340 -0.002 0.000 0.227 120 R C 2.352 178.560 176.300 -0.154 0.000 1.103 120 R CA 1.584 57.592 56.100 -0.153 0.000 0.983 120 R CB -0.540 29.697 30.300 -0.105 0.000 0.874 120 R HN 0.784 nan 8.270 nan 0.000 0.451 121 T N -1.200 113.240 114.554 -0.190 0.000 2.915 121 T HA -0.037 4.312 4.350 -0.002 0.000 0.269 121 T C 1.714 176.292 174.700 -0.204 0.000 1.071 121 T CA 0.882 62.892 62.100 -0.149 0.000 1.132 121 T CB -0.052 68.768 68.868 -0.081 0.000 0.878 121 T HN 0.154 nan 8.240 nan 0.000 0.479 122 L N 0.185 121.209 121.223 -0.332 0.000 2.513 122 L HA 0.390 4.729 4.340 -0.002 0.000 0.222 122 L C 2.013 178.762 176.870 -0.201 0.000 1.096 122 L CA 0.359 55.010 54.840 -0.315 0.000 0.857 122 L CB -0.517 41.246 42.059 -0.493 0.000 1.026 122 L HN 0.547 nan 8.230 nan 0.000 0.469 123 G N 1.212 109.907 108.800 -0.175 0.000 2.176 123 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.252 123 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.252 123 G C -0.085 174.744 174.900 -0.119 0.000 1.024 123 G CA 0.168 45.194 45.100 -0.123 0.000 0.755 123 G HN 0.136 nan 8.290 nan 0.000 0.507 124 V N 0.547 120.369 119.914 -0.153 0.000 2.495 124 V HA 0.525 4.644 4.120 -0.002 0.000 0.298 124 V C -1.785 174.234 176.094 -0.125 0.000 1.031 124 V CA -2.001 60.223 62.300 -0.126 0.000 0.871 124 V CB 2.140 33.879 31.823 -0.141 0.000 0.988 124 V HN 0.079 nan 8.190 nan 0.000 0.432 125 P HA 0.011 nan 4.420 nan 0.000 0.266 125 P C 0.648 177.854 177.300 -0.157 0.000 1.193 125 P CA -0.064 62.978 63.100 -0.096 0.000 0.770 125 P CB 0.626 32.348 31.700 0.037 0.000 0.836 126 L N 4.275 125.275 121.223 -0.372 0.000 2.017 126 L HA -0.084 4.255 4.340 -0.002 0.000 0.208 126 L C 2.250 178.988 176.870 -0.219 0.000 1.073 126 L CA 2.662 57.289 54.840 -0.355 0.000 0.745 126 L CB -1.687 40.006 42.059 -0.611 0.000 0.894 126 L HN 0.519 nan 8.230 nan 0.000 0.432 127 G N -1.923 106.881 108.800 0.006 0.000 2.440 127 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 127 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 127 G C 1.413 176.287 174.900 -0.043 0.000 1.154 127 G CA 1.259 46.353 45.100 -0.011 0.000 0.767 127 G HN 0.458 nan 8.290 nan 0.000 0.552 128 T N 1.520 116.075 114.554 0.002 0.000 2.652 128 T HA -0.096 4.253 4.350 -0.002 0.000 0.267 128 T C 2.371 177.073 174.700 0.004 0.000 1.039 128 T CA 1.064 63.170 62.100 0.010 0.000 1.153 128 T CB -0.319 68.556 68.868 0.012 0.000 0.863 128 T HN 0.141 nan 8.240 nan 0.000 0.428 129 L N 0.340 121.560 121.223 -0.005 0.000 2.187 129 L HA -0.033 4.306 4.340 -0.002 0.000 0.213 129 L C 2.214 179.107 176.870 0.038 0.000 1.100 129 L CA 1.041 55.921 54.840 0.067 0.000 0.765 129 L CB -0.464 41.694 42.059 0.165 0.000 0.904 129 L HN 0.294 nan 8.230 nan 0.000 0.437 130 L N -0.897 120.250 121.223 -0.128 0.000 2.554 130 L HA 0.084 4.423 4.340 -0.002 0.000 0.226 130 L C 1.463 178.276 176.870 -0.095 0.000 1.137 130 L CA 0.643 55.358 54.840 -0.209 0.000 0.863 130 L CB -0.250 41.581 42.059 -0.380 0.000 0.985 130 L HN 0.489 nan 8.230 nan 0.000 0.451 131 G N -0.343 108.438 108.800 -0.031 0.000 2.159 131 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.227 131 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.227 131 G C 0.520 175.434 174.900 0.024 0.000 0.986 131 G CA -0.271 44.842 45.100 0.023 0.000 0.651 131 G HN 0.486 nan 8.290 nan 0.000 0.523 132 G N -0.403 108.374 108.800 -0.037 0.000 2.503 132 G HA2 0.604 4.563 3.960 -0.002 0.000 0.257 132 G HA3 0.604 4.563 3.960 -0.002 0.000 0.257 132 G C 0.129 175.029 174.900 -0.000 0.000 1.214 132 G CA 0.251 45.302 45.100 -0.081 0.000 0.839 132 G HN 1.404 nan 8.290 nan 0.000 0.559 133 H N -1.766 117.300 119.070 -0.006 0.000 2.904 133 H HA 0.374 4.929 4.556 -0.002 0.000 0.242 133 H C 0.160 175.483 175.328 -0.009 0.000 1.193 133 H CA -0.689 55.355 56.048 -0.007 0.000 0.946 133 H CB -0.123 29.641 29.762 0.003 0.000 2.135 133 H HN 0.292 nan 8.280 nan 0.000 0.652 134 K N 1.091 121.439 120.400 -0.087 0.000 2.185 134 K HA 0.142 4.461 4.320 -0.002 0.000 0.271 134 K C 0.146 176.722 176.600 -0.040 0.000 1.013 134 K CA -0.191 56.066 56.287 -0.051 0.000 0.943 134 K CB 1.307 33.760 32.500 -0.078 0.000 0.998 134 K HN 0.520 nan 8.250 nan 0.000 0.468 135 E N 1.249 121.434 120.200 -0.026 0.000 2.476 135 E HA 0.011 4.360 4.350 -0.002 0.000 0.199 135 E C -0.114 176.452 176.600 -0.057 0.000 1.021 135 E CA 0.209 56.585 56.400 -0.039 0.000 0.907 135 E CB 0.767 30.458 29.700 -0.016 0.000 0.974 135 E HN 0.409 nan 8.360 nan 0.000 0.489 136 Q N 0.748 120.518 119.800 -0.050 0.000 2.377 136 Q HA 0.407 4.746 4.340 -0.002 0.000 0.279 136 Q C -1.472 174.500 176.000 -0.046 0.000 1.049 136 Q CA -0.836 54.936 55.803 -0.050 0.000 0.825 136 Q CB 3.406 32.125 28.738 -0.032 0.000 1.401 136 Q HN 0.062 nan 8.270 nan 0.000 0.404 137 V N -1.521 118.366 119.914 -0.044 0.000 2.680 137 V HA 0.583 4.702 4.120 -0.002 0.000 0.309 137 V C -0.576 175.523 176.094 0.008 0.000 1.052 137 V CA -0.829 61.457 62.300 -0.023 0.000 0.908 137 V CB 1.881 33.672 31.823 -0.054 0.000 1.001 137 V HN 0.736 nan 8.190 nan 0.000 0.431 138 E N 2.283 122.505 120.200 0.037 0.000 2.338 138 E HA 0.491 4.840 4.350 -0.002 0.000 0.272 138 E C -0.343 176.304 176.600 0.079 0.000 1.029 138 E CA -0.406 56.023 56.400 0.048 0.000 0.872 138 E CB 1.930 31.663 29.700 0.055 0.000 1.015 138 E HN 0.913 nan 8.360 nan 0.000 0.417 139 V N -0.141 119.825 119.914 0.087 0.000 2.628 139 V HA 0.850 4.969 4.120 -0.002 0.000 0.306 139 V C 0.251 176.470 176.094 0.208 0.000 1.045 139 V CA -0.667 61.723 62.300 0.149 0.000 0.905 139 V CB 1.654 33.578 31.823 0.167 0.000 0.997 139 V HN 0.656 nan 8.190 nan 0.000 0.436 140 G N 1.190 110.081 108.800 0.151 0.000 2.552 140 G HA2 0.676 4.635 3.960 -0.002 0.000 0.324 140 G HA3 0.676 4.635 3.960 -0.002 0.000 0.324 140 G C -1.095 173.722 174.900 -0.138 0.000 1.217 140 G CA -0.724 44.401 45.100 0.041 0.000 0.989 140 G HN 1.264 nan 8.290 nan 0.000 0.490 141 V N -0.703 118.945 119.914 -0.444 0.000 2.864 141 V HA 0.757 4.876 4.120 -0.002 0.000 0.314 141 V C -0.453 175.387 176.094 -0.422 0.000 1.073 141 V CA -0.627 61.226 62.300 -0.745 0.000 0.956 141 V CB 2.361 33.248 31.823 -1.561 0.000 1.023 141 V HN 0.738 nan 8.190 nan 0.000 0.435 142 S N 6.190 121.693 115.700 -0.328 0.000 2.498 142 S HA 0.740 5.209 4.470 -0.002 0.000 0.317 142 S C -1.028 173.481 174.600 -0.152 0.000 1.090 142 S CA -0.402 57.698 58.200 -0.168 0.000 1.089 142 S CB 1.211 64.380 63.200 -0.052 0.000 0.997 142 S HN 0.501 nan 8.310 nan 0.000 0.470 143 L N 2.684 123.853 121.223 -0.090 0.000 2.322 143 L HA 0.649 4.988 4.340 -0.002 0.000 0.281 143 L C 1.022 177.905 176.870 0.022 0.000 1.014 143 L CA -0.187 54.637 54.840 -0.027 0.000 0.815 143 L CB 0.997 43.061 42.059 0.009 0.000 1.247 143 L HN 0.751 nan 8.230 nan 0.000 0.421 144 G N 2.258 111.078 108.800 0.033 0.000 2.653 144 G HA2 0.451 4.410 3.960 -0.002 0.000 0.265 144 G HA3 0.451 4.410 3.960 -0.002 0.000 0.265 144 G C -0.023 174.931 174.900 0.089 0.000 1.237 144 G CA -0.680 44.453 45.100 0.055 0.000 0.946 144 G HN 0.511 nan 8.290 nan 0.000 0.522 145 I N 1.104 121.735 120.570 0.102 0.000 2.533 145 I HA 0.056 4.225 4.170 -0.002 0.000 0.284 145 I C 0.496 176.651 176.117 0.065 0.000 1.109 145 I CA 0.021 61.408 61.300 0.145 0.000 1.412 145 I CB 0.849 38.913 38.000 0.107 0.000 1.396 145 I HN 0.295 nan 8.210 nan 0.000 0.543 146 Q N 4.567 124.436 119.800 0.114 0.000 2.207 146 Q HA 0.454 4.793 4.340 -0.002 0.000 0.237 146 Q C 0.899 176.826 176.000 -0.120 0.000 0.998 146 Q CA -0.501 55.323 55.803 0.035 0.000 0.951 146 Q CB 0.997 29.800 28.738 0.108 0.000 1.213 146 Q HN 0.735 nan 8.270 nan 0.000 0.499 147 A N 0.241 122.991 122.820 -0.117 0.000 1.930 147 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 147 A C 0.129 177.540 177.584 -0.289 0.000 1.175 147 A CA 2.148 54.057 52.037 -0.213 0.000 0.627 147 A CB -0.182 18.749 19.000 -0.116 0.000 0.815 147 A HN 0.796 nan 8.150 nan 0.000 0.443 148 D N -4.263 116.103 120.400 -0.057 0.000 2.825 148 D HA 0.315 4.954 4.640 -0.002 0.000 0.327 148 D C 0.306 176.849 176.300 0.405 0.000 1.277 148 D CA -0.386 53.691 54.000 0.129 0.000 0.950 148 D CB -0.019 40.827 40.800 0.075 0.000 1.438 148 D HN -0.011 nan 8.370 nan 0.000 0.526 149 E N -0.467 119.969 120.200 0.395 0.000 2.028 149 E HA -0.199 4.150 4.350 -0.002 0.000 0.191 149 E C 1.724 178.407 176.600 0.138 0.000 0.988 149 E CA 1.233 57.771 56.400 0.230 0.000 0.799 149 E CB -0.109 29.662 29.700 0.120 0.000 0.755 149 E HN 0.434 nan 8.360 nan 0.000 0.447 150 Q N 0.279 120.142 119.800 0.104 0.000 2.135 150 Q HA -0.155 4.184 4.340 -0.002 0.000 0.204 150 Q C 2.173 178.216 176.000 0.072 0.000 0.981 150 Q CA 1.380 57.224 55.803 0.068 0.000 0.856 150 Q CB -0.168 28.597 28.738 0.045 0.000 0.902 150 Q HN 0.235 nan 8.270 nan 0.000 0.425 151 A N 0.314 123.182 122.820 0.080 0.000 1.930 151 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 151 A C 2.202 179.837 177.584 0.084 0.000 1.175 151 A CA 1.753 53.829 52.037 0.065 0.000 0.627 151 A CB -0.763 18.265 19.000 0.048 0.000 0.815 151 A HN 0.325 nan 8.150 nan 0.000 0.443 152 T N -0.217 114.416 114.554 0.131 0.000 2.674 152 T HA -0.137 4.212 4.350 -0.002 0.000 0.265 152 T C 1.869 176.629 174.700 0.100 0.000 1.039 152 T CA 1.678 63.855 62.100 0.129 0.000 1.150 152 T CB -0.563 68.406 68.868 0.168 0.000 0.864 152 T HN 0.139 nan 8.240 nan 0.000 0.427 153 V N 1.742 121.723 119.914 0.111 0.000 2.392 153 V HA -0.201 3.917 4.120 -0.002 0.000 0.249 153 V C 2.325 178.520 176.094 0.168 0.000 1.059 153 V CA 2.040 64.437 62.300 0.163 0.000 1.051 153 V CB -0.667 31.229 31.823 0.122 0.000 0.658 153 V HN 0.524 nan 8.190 nan 0.000 0.455 154 D N -0.690 119.767 120.400 0.095 0.000 2.178 154 D HA -0.162 4.477 4.640 -0.002 0.000 0.202 154 D C 1.896 178.204 176.300 0.014 0.000 0.974 154 D CA 0.794 54.830 54.000 0.061 0.000 0.841 154 D CB 0.013 40.832 40.800 0.031 0.000 0.953 154 D HN 0.301 nan 8.370 nan 0.000 0.478 155 L N -0.289 120.936 121.223 0.004 0.000 2.131 155 L HA 0.011 4.350 4.340 -0.002 0.000 0.206 155 L C 2.046 178.868 176.870 -0.080 0.000 1.087 155 L CA 0.994 55.794 54.840 -0.066 0.000 0.767 155 L CB -0.266 41.788 42.059 -0.008 0.000 0.917 155 L HN -0.006 nan 8.230 nan 0.000 0.441 156 V N -0.237 119.668 119.914 -0.015 0.000 2.343 156 V HA -0.284 3.835 4.120 -0.002 0.000 0.247 156 V C 2.741 178.694 176.094 -0.235 0.000 1.051 156 V CA 2.020 64.254 62.300 -0.111 0.000 1.036 156 V CB -0.700 31.034 31.823 -0.148 0.000 0.654 156 V HN 0.469 nan 8.190 nan 0.000 0.451 157 R N 0.001 120.469 120.500 -0.053 0.000 2.091 157 R HA -0.213 4.126 4.340 -0.002 0.000 0.238 157 R C 2.560 178.845 176.300 -0.025 0.000 1.136 157 R CA 1.967 58.114 56.100 0.078 0.000 0.959 157 R CB -0.316 30.163 30.300 0.298 0.000 0.856 157 R HN 0.480 nan 8.270 nan 0.000 0.437 158 R N -0.464 119.980 120.500 -0.094 0.000 2.082 158 R HA -0.197 4.142 4.340 -0.002 0.000 0.234 158 R C 1.953 178.185 176.300 -0.115 0.000 1.136 158 R CA 2.036 58.042 56.100 -0.158 0.000 0.935 158 R CB -0.440 29.671 30.300 -0.316 0.000 0.842 158 R HN 0.427 nan 8.270 nan 0.000 0.430 159 H N -0.290 118.782 119.070 0.002 0.000 2.423 159 H HA -0.036 4.519 4.556 -0.002 0.000 0.297 159 H C 2.250 177.635 175.328 0.095 0.000 1.075 159 H CA 1.350 57.459 56.048 0.101 0.000 1.342 159 H CB -0.104 29.647 29.762 -0.018 0.000 1.395 159 H HN 0.096 nan 8.280 nan 0.000 0.530 160 V N 1.054 120.983 119.914 0.025 0.000 2.343 160 V HA -0.215 3.904 4.120 -0.002 0.000 0.247 160 V C 2.503 178.600 176.094 0.005 0.000 1.051 160 V CA 2.003 64.269 62.300 -0.056 0.000 1.036 160 V CB -0.277 31.377 31.823 -0.282 0.000 0.654 160 V HN 0.301 nan 8.190 nan 0.000 0.451 161 E N 0.118 120.327 120.200 0.014 0.000 2.150 161 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 161 E C 2.161 178.764 176.600 0.005 0.000 0.985 161 E CA 1.129 57.539 56.400 0.017 0.000 0.814 161 E CB -0.176 29.535 29.700 0.018 0.000 0.752 161 E HN 0.662 nan 8.360 nan 0.000 0.466 162 Q N -1.180 118.635 119.800 0.026 0.000 2.436 162 Q HA 0.090 4.429 4.340 -0.002 0.000 0.209 162 Q C 0.934 176.850 176.000 -0.140 0.000 0.965 162 Q CA 0.628 56.414 55.803 -0.028 0.000 0.910 162 Q CB 0.376 29.143 28.738 0.049 0.000 0.980 162 Q HN 0.425 nan 8.270 nan 0.000 0.491 163 G N -0.174 108.575 108.800 -0.085 0.000 2.141 163 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.231 163 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.231 163 G C -0.367 174.445 174.900 -0.146 0.000 0.984 163 G CA -0.505 44.526 45.100 -0.114 0.000 0.660 163 G HN 0.300 nan 8.290 nan 0.000 0.525 164 Y N 0.428 120.714 120.300 -0.024 0.000 2.702 164 Y HA 0.265 4.814 4.550 -0.002 0.000 0.336 164 Y C 2.006 177.872 175.900 -0.056 0.000 1.235 164 Y CA 0.122 58.196 58.100 -0.044 0.000 1.492 164 Y CB 0.538 38.956 38.460 -0.070 0.000 1.308 164 Y HN 0.043 nan 8.280 nan 0.000 0.589 165 R N 1.883 122.448 120.500 0.108 0.000 2.317 165 R HA 0.140 4.479 4.340 -0.002 0.000 0.208 165 R C 0.221 176.518 176.300 -0.005 0.000 0.914 165 R CA 0.187 56.307 56.100 0.033 0.000 1.060 165 R CB 0.059 30.374 30.300 0.024 0.000 1.015 165 R HN 0.497 nan 8.270 nan 0.000 0.498 166 R N 1.025 121.516 120.500 -0.016 0.000 2.604 166 R HA 0.265 4.604 4.340 -0.002 0.000 0.270 166 R C -1.582 174.630 176.300 -0.147 0.000 1.052 166 R CA -0.533 55.501 56.100 -0.110 0.000 0.902 166 R CB 1.407 31.606 30.300 -0.168 0.000 1.233 166 R HN -0.149 nan 8.270 nan 0.000 0.455 167 I N 3.885 124.346 120.570 -0.181 0.000 2.339 167 I HA 0.366 4.535 4.170 -0.002 0.000 0.290 167 I C 0.271 176.260 176.117 -0.214 0.000 0.994 167 I CA -0.563 60.618 61.300 -0.197 0.000 1.191 167 I CB 1.379 39.273 38.000 -0.176 0.000 1.343 167 I HN 0.420 nan 8.210 nan 0.000 0.458 168 K N 7.742 128.020 120.400 -0.203 0.000 2.265 168 K HA 0.553 4.872 4.320 -0.002 0.000 0.267 168 K C -1.309 175.234 176.600 -0.095 0.000 0.994 168 K CA -0.550 55.641 56.287 -0.159 0.000 0.860 168 K CB 1.168 33.591 32.500 -0.128 0.000 1.099 168 K HN 0.548 nan 8.250 nan 0.000 0.448 169 L N 4.260 125.443 121.223 -0.068 0.000 2.282 169 L HA 0.370 4.709 4.340 -0.002 0.000 0.288 169 L C 0.184 177.074 176.870 0.033 0.000 1.033 169 L CA -0.842 53.988 54.840 -0.017 0.000 0.807 169 L CB 1.345 43.383 42.059 -0.035 0.000 1.209 169 L HN 0.546 nan 8.230 nan 0.000 0.423 170 K N 4.535 124.978 120.400 0.071 0.000 2.401 170 K HA 0.456 4.775 4.320 -0.002 0.000 0.278 170 K C -0.562 176.130 176.600 0.152 0.000 1.018 170 K CA -0.137 56.220 56.287 0.117 0.000 0.981 170 K CB 0.610 33.181 32.500 0.119 0.000 0.933 170 K HN 0.588 nan 8.250 nan 0.000 0.477 171 I N 0.086 120.762 120.570 0.177 0.000 3.145 171 I HA 0.619 4.788 4.170 -0.002 0.000 0.313 171 I C -1.342 174.942 176.117 0.280 0.000 1.122 171 I CA -1.098 60.331 61.300 0.215 0.000 0.987 171 I CB 2.231 40.321 38.000 0.149 0.000 1.236 171 I HN 0.696 nan 8.210 nan 0.000 0.453 172 K N 1.217 121.792 120.400 0.292 0.000 2.579 172 K HA 0.620 4.939 4.320 -0.002 0.000 0.284 172 K C -3.282 173.361 176.600 0.071 0.000 0.990 172 K CA -1.799 54.571 56.287 0.139 0.000 0.880 172 K CB 1.517 34.071 32.500 0.090 0.000 1.488 172 K HN 0.240 nan 8.250 nan 0.000 0.425 173 P HA 0.011 nan 4.420 nan 0.000 0.262 173 P C 0.579 177.911 177.300 0.054 0.000 1.182 173 P CA 1.724 64.732 63.100 -0.153 0.000 0.761 173 P CB 0.528 32.058 31.700 -0.283 0.000 0.795 174 G N 1.609 110.489 108.800 0.133 0.000 2.241 174 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.244 174 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.244 174 G C -0.343 174.753 174.900 0.327 0.000 0.998 174 G CA -0.239 44.967 45.100 0.178 0.000 0.621 174 G HN 0.598 nan 8.290 nan 0.000 0.519 175 W N 1.938 123.272 121.300 0.056 0.000 2.330 175 W HA 0.471 5.131 4.660 -0.001 0.000 0.286 175 W C -0.070 176.501 176.519 0.087 0.000 1.019 175 W CA 0.287 57.665 57.345 0.055 0.000 1.485 175 W CB 0.683 30.164 29.460 0.035 0.000 1.457 175 W HN 0.342 nan 8.180 nan 0.000 0.359 176 D N -0.309 119.984 120.400 -0.178 0.000 2.769 176 D HA -0.037 4.602 4.640 -0.002 0.000 0.155 176 D C 1.421 177.577 176.300 -0.240 0.000 1.479 176 D CA 0.205 54.117 54.000 -0.146 0.000 1.511 176 D CB 0.209 41.059 40.800 0.084 0.000 1.634 176 D HN -0.065 nan 8.370 nan 0.000 0.282 177 V N 0.925 120.750 119.914 -0.150 0.000 2.594 177 V HA -0.218 3.901 4.120 -0.002 0.000 0.253 177 V C 2.162 178.079 176.094 -0.296 0.000 1.069 177 V CA 2.134 64.350 62.300 -0.140 0.000 1.082 177 V CB -0.811 31.003 31.823 -0.014 0.000 0.680 177 V HN 0.158 nan 8.190 nan 0.000 0.469 178 Q N 0.351 119.897 119.800 -0.424 0.000 2.020 178 Q HA -0.064 4.275 4.340 -0.002 0.000 0.198 178 Q C 0.058 175.686 176.000 -0.619 0.000 0.974 178 Q CA 1.778 57.274 55.803 -0.511 0.000 0.829 178 Q CB -1.684 26.728 28.738 -0.542 0.000 0.894 178 Q HN 0.527 nan 8.270 nan 0.000 0.433 179 P HA -0.111 nan 4.420 nan 0.000 0.217 179 P C 1.221 178.308 177.300 -0.355 0.000 1.150 179 P CA 1.109 63.872 63.100 -0.561 0.000 0.832 179 P CB 0.083 31.411 31.700 -0.620 0.000 0.787 180 V N 0.993 120.675 119.914 -0.387 0.000 2.307 180 V HA -0.192 3.927 4.120 -0.002 0.000 0.245 180 V C 3.062 178.829 176.094 -0.545 0.000 1.045 180 V CA 1.990 64.079 62.300 -0.350 0.000 1.024 180 V CB -1.141 30.516 31.823 -0.277 0.000 0.651 180 V HN 0.075 nan 8.190 nan 0.000 0.449 181 R N 0.397 120.448 120.500 -0.748 0.000 2.083 181 R HA -0.182 4.157 4.340 -0.002 0.000 0.237 181 R C 2.285 178.320 176.300 -0.441 0.000 1.137 181 R CA 1.864 57.397 56.100 -0.946 0.000 0.951 181 R CB -0.512 29.415 30.300 -0.622 0.000 0.851 181 R HN 0.460 nan 8.270 nan 0.000 0.434 182 A N 0.104 122.750 122.820 -0.290 0.000 1.877 182 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 182 A C 2.221 179.747 177.584 -0.096 0.000 1.186 182 A CA 2.083 54.029 52.037 -0.151 0.000 0.620 182 A CB -0.983 17.956 19.000 -0.101 0.000 0.822 182 A HN 0.506 nan 8.150 nan 0.000 0.443 183 T N -0.699 113.804 114.554 -0.085 0.000 2.708 183 T HA -0.137 4.212 4.350 -0.002 0.000 0.266 183 T C 2.130 176.880 174.700 0.084 0.000 1.037 183 T CA 1.731 63.864 62.100 0.056 0.000 1.146 183 T CB -0.222 68.658 68.868 0.019 0.000 0.865 183 T HN 0.464 nan 8.240 nan 0.000 0.435 184 R N 1.391 121.866 120.500 -0.041 0.000 2.115 184 R HA 0.017 4.356 4.340 -0.002 0.000 0.230 184 R C 2.142 178.451 176.300 0.016 0.000 1.111 184 R CA 1.458 57.569 56.100 0.019 0.000 0.976 184 R CB -0.477 29.841 30.300 0.030 0.000 0.870 184 R HN 0.482 nan 8.270 nan 0.000 0.445 185 E N -0.779 119.395 120.200 -0.043 0.000 2.077 185 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 185 E C 1.678 178.207 176.600 -0.119 0.000 0.989 185 E CA 1.392 57.762 56.400 -0.051 0.000 0.800 185 E CB -0.102 29.562 29.700 -0.061 0.000 0.746 185 E HN 0.477 nan 8.360 nan 0.000 0.452 186 A N -0.033 122.674 122.820 -0.188 0.000 2.021 186 A HA 0.023 4.342 4.320 -0.002 0.000 0.216 186 A C 0.517 177.629 177.584 -0.787 0.000 1.163 186 A CA 0.548 52.290 52.037 -0.492 0.000 0.676 186 A CB 0.181 18.837 19.000 -0.574 0.000 0.818 186 A HN 0.161 nan 8.150 nan 0.000 0.453 187 F N -1.103 118.834 119.950 -0.021 0.000 2.686 187 F HA 0.353 4.881 4.527 0.001 0.000 0.365 187 F C -2.137 173.656 175.800 -0.011 0.000 1.196 187 F CA -1.794 56.196 58.000 -0.015 0.000 1.198 187 F CB 1.565 40.554 39.000 -0.018 0.000 1.454 187 F HN -0.007 nan 8.300 nan 0.000 0.539 188 P HA -0.113 nan 4.420 nan 0.000 0.220 188 P C 0.633 177.975 177.300 0.069 0.000 1.148 188 P CA 1.478 64.618 63.100 0.066 0.000 0.803 188 P CB 0.376 32.095 31.700 0.031 0.000 0.782 189 D N -1.314 119.135 120.400 0.082 0.000 2.449 189 D HA 0.106 4.745 4.640 -0.002 0.000 0.210 189 D C 1.187 177.514 176.300 0.044 0.000 1.094 189 D CA -0.088 53.944 54.000 0.055 0.000 0.846 189 D CB 0.201 41.029 40.800 0.047 0.000 1.003 189 D HN 0.265 nan 8.370 nan 0.000 0.504 190 I N -0.825 119.781 120.570 0.061 0.000 2.938 190 I HA 0.136 4.305 4.170 -0.002 0.000 0.285 190 I C 0.518 176.619 176.117 -0.027 0.000 1.182 190 I CA -0.570 60.736 61.300 0.009 0.000 1.388 190 I CB 0.879 38.859 38.000 -0.032 0.000 1.390 190 I HN -0.348 nan 8.210 nan 0.000 0.600 191 R N 4.217 124.682 120.500 -0.058 0.000 2.242 191 R HA 0.430 4.769 4.340 -0.002 0.000 0.334 191 R C -1.387 174.826 176.300 -0.146 0.000 1.071 191 R CA -0.567 55.476 56.100 -0.095 0.000 0.922 191 R CB 0.518 30.761 30.300 -0.095 0.000 1.023 191 R HN 0.675 nan 8.270 nan 0.000 0.458 192 L N 4.415 125.543 121.223 -0.159 0.000 2.362 192 L HA 0.531 4.870 4.340 -0.002 0.000 0.275 192 L C -0.719 175.983 176.870 -0.280 0.000 0.998 192 L CA -0.024 54.706 54.840 -0.184 0.000 0.820 192 L CB 2.155 44.149 42.059 -0.109 0.000 1.270 192 L HN 0.821 nan 8.230 nan 0.000 0.415 193 T N 1.818 116.167 114.554 -0.341 0.000 2.865 193 T HA 0.858 5.207 4.350 -0.002 0.000 0.294 193 T C -0.676 173.877 174.700 -0.246 0.000 1.119 193 T CA -0.279 61.538 62.100 -0.472 0.000 1.007 193 T CB 1.535 69.841 68.868 -0.937 0.000 1.225 193 T HN 0.887 nan 8.240 nan 0.000 0.515 194 V N -1.388 118.436 119.914 -0.149 0.000 2.962 194 V HA 0.822 4.941 4.120 -0.002 0.000 0.313 194 V C -1.595 174.556 176.094 0.096 0.000 1.099 194 V CA -0.928 61.359 62.300 -0.022 0.000 0.971 194 V CB 1.943 33.755 31.823 -0.019 0.000 1.028 194 V HN 1.040 nan 8.190 nan 0.000 0.430 195 D N 2.350 122.823 120.400 0.122 0.000 2.414 195 D HA 0.711 5.350 4.640 -0.002 0.000 0.232 195 D C 0.556 176.972 176.300 0.194 0.000 1.070 195 D CA 0.106 54.218 54.000 0.186 0.000 0.839 195 D CB 1.852 42.762 40.800 0.184 0.000 1.079 195 D HN 0.916 nan 8.370 nan 0.000 0.521 196 A N 4.146 127.097 122.820 0.218 0.000 2.238 196 A HA 0.068 4.387 4.320 -0.002 0.000 0.210 196 A C 1.174 178.953 177.584 0.325 0.000 1.179 196 A CA 0.280 52.493 52.037 0.294 0.000 0.827 196 A CB -0.494 18.625 19.000 0.198 0.000 0.856 196 A HN 0.692 nan 8.150 nan 0.000 0.488 197 N N -0.510 118.340 118.700 0.251 0.000 2.721 197 N HA -0.224 4.515 4.740 -0.002 0.000 0.249 197 N C 0.134 175.770 175.510 0.211 0.000 1.072 197 N CA 1.089 54.268 53.050 0.214 0.000 0.710 197 N CB -2.056 36.537 38.487 0.176 0.000 0.993 197 N HN 0.405 nan 8.380 nan 0.000 0.547 198 S N -3.114 112.737 115.700 0.251 0.000 3.533 198 S HA -0.236 4.233 4.470 -0.002 0.000 0.347 198 S C 0.948 175.660 174.600 0.187 0.000 1.101 198 S CA 1.095 59.439 58.200 0.240 0.000 1.009 198 S CB -1.684 61.663 63.200 0.246 0.000 0.916 198 S HN 0.962 nan 8.310 nan 0.000 0.496 199 A N -1.423 121.512 122.820 0.192 0.000 2.348 199 A HA 0.533 4.852 4.320 -0.002 0.000 0.224 199 A C 0.260 177.754 177.584 -0.150 0.000 1.227 199 A CA 0.213 52.247 52.037 -0.004 0.000 0.885 199 A CB 0.228 19.166 19.000 -0.104 0.000 0.933 199 A HN 0.526 nan 8.150 nan 0.000 0.506 200 Y N -0.541 119.790 120.300 0.053 0.000 2.631 200 Y HA 0.595 5.144 4.550 -0.002 0.000 0.328 200 Y C 0.944 176.845 175.900 0.003 0.000 1.118 200 Y CA -0.090 58.028 58.100 0.030 0.000 1.206 200 Y CB 1.418 39.896 38.460 0.030 0.000 1.337 200 Y HN 0.126 nan 8.280 nan 0.000 0.515 201 T N -2.963 111.695 114.554 0.174 0.000 2.838 201 T HA 0.386 4.735 4.350 -0.002 0.000 0.292 201 T C 0.363 175.095 174.700 0.053 0.000 1.113 201 T CA -0.853 61.289 62.100 0.069 0.000 1.008 201 T CB 0.720 69.612 68.868 0.042 0.000 1.259 201 T HN 0.550 nan 8.240 nan 0.000 0.520 202 L N 0.701 121.929 121.223 0.009 0.000 2.191 202 L HA 0.044 4.383 4.340 -0.002 0.000 0.212 202 L C 3.086 179.967 176.870 0.019 0.000 1.103 202 L CA 1.447 56.287 54.840 -0.001 0.000 0.769 202 L CB -0.797 41.252 42.059 -0.017 0.000 0.908 202 L HN 0.951 nan 8.230 nan 0.000 0.438 203 A N -0.543 122.295 122.820 0.030 0.000 2.131 203 A HA -0.204 4.115 4.320 -0.002 0.000 0.220 203 A C 1.668 179.285 177.584 0.054 0.000 1.158 203 A CA 1.669 53.727 52.037 0.035 0.000 0.665 203 A CB -0.358 18.662 19.000 0.032 0.000 0.795 203 A HN 0.384 nan 8.150 nan 0.000 0.460 204 D N -0.341 120.110 120.400 0.085 0.000 2.339 204 D HA 0.254 4.893 4.640 -0.002 0.000 0.217 204 D C 1.931 178.270 176.300 0.065 0.000 1.050 204 D CA 0.769 54.845 54.000 0.127 0.000 0.856 204 D CB 0.022 41.002 40.800 0.300 0.000 0.922 204 D HN 0.433 nan 8.370 nan 0.000 0.518 205 A N 1.225 124.062 122.820 0.029 0.000 1.892 205 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 205 A C 2.372 179.957 177.584 0.001 0.000 1.188 205 A CA 2.147 54.184 52.037 0.001 0.000 0.631 205 A CB -1.124 17.875 19.000 -0.002 0.000 0.822 205 A HN 0.319 nan 8.150 nan 0.000 0.447 206 G N -0.812 107.996 108.800 0.014 0.000 2.422 206 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.218 206 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.218 206 G C 1.701 176.611 174.900 0.017 0.000 1.146 206 G CA 1.359 46.467 45.100 0.013 0.000 0.769 206 G HN 0.553 nan 8.290 nan 0.000 0.547 207 R N 0.392 120.912 120.500 0.034 0.000 2.062 207 R HA 0.174 4.513 4.340 -0.002 0.000 0.229 207 R C 2.514 178.821 176.300 0.012 0.000 1.128 207 R CA 0.993 57.120 56.100 0.046 0.000 0.960 207 R CB -0.835 29.524 30.300 0.098 0.000 0.855 207 R HN 0.374 nan 8.270 nan 0.000 0.432 208 L N 0.228 121.434 121.223 -0.030 0.000 2.131 208 L HA -0.071 4.268 4.340 -0.002 0.000 0.210 208 L C 2.689 179.530 176.870 -0.048 0.000 1.092 208 L CA 1.650 56.436 54.840 -0.091 0.000 0.759 208 L CB -0.457 41.505 42.059 -0.162 0.000 0.903 208 L HN 0.243 nan 8.230 nan 0.000 0.435 209 R N 0.419 120.902 120.500 -0.029 0.000 2.120 209 R HA -0.198 4.141 4.340 -0.002 0.000 0.234 209 R C 2.147 178.432 176.300 -0.025 0.000 1.123 209 R CA 1.306 57.391 56.100 -0.025 0.000 0.975 209 R CB -0.119 30.169 30.300 -0.020 0.000 0.866 209 R HN 0.435 nan 8.270 nan 0.000 0.446 210 Q N 0.144 119.939 119.800 -0.009 0.000 2.368 210 Q HA -0.126 4.213 4.340 -0.002 0.000 0.210 210 Q C 1.783 177.805 176.000 0.038 0.000 0.982 210 Q CA 1.030 56.836 55.803 0.005 0.000 0.884 210 Q CB 0.018 28.778 28.738 0.037 0.000 0.933 210 Q HN 0.448 nan 8.270 nan 0.000 0.460 211 L N 0.023 121.271 121.223 0.042 0.000 2.418 211 L HA -0.093 4.246 4.340 -0.002 0.000 0.218 211 L C 1.343 178.233 176.870 0.034 0.000 1.125 211 L CA 0.185 55.091 54.840 0.110 0.000 0.835 211 L CB -0.152 41.932 42.059 0.041 0.000 0.953 211 L HN 0.076 nan 8.230 nan 0.000 0.454 212 D N 1.066 121.439 120.400 -0.045 0.000 2.158 212 D HA -0.237 4.402 4.640 -0.002 0.000 0.197 212 D C 1.963 178.179 176.300 -0.141 0.000 0.995 212 D CA 1.596 55.553 54.000 -0.072 0.000 0.846 212 D CB -0.004 40.756 40.800 -0.068 0.000 0.941 212 D HN 0.589 nan 8.370 nan 0.000 0.456 213 E N -0.557 119.465 120.200 -0.297 0.000 2.418 213 E HA -0.158 4.191 4.350 -0.002 0.000 0.197 213 E C 0.843 177.150 176.600 -0.487 0.000 1.026 213 E CA 0.607 56.748 56.400 -0.431 0.000 0.862 213 E CB -0.408 28.950 29.700 -0.570 0.000 0.799 213 E HN 0.426 nan 8.360 nan 0.000 0.518 214 Y N 1.479 121.757 120.300 -0.038 0.000 2.493 214 Y HA 0.123 4.671 4.550 -0.004 0.000 0.275 214 Y C -0.258 175.617 175.900 -0.043 0.000 1.183 214 Y CA -0.420 57.656 58.100 -0.040 0.000 1.258 214 Y CB 0.228 38.658 38.460 -0.050 0.000 1.108 214 Y HN -0.101 nan 8.280 nan 0.000 0.521 215 D N 0.983 121.401 120.400 0.030 0.000 2.697 215 D HA -0.213 4.426 4.640 -0.002 0.000 0.235 215 D C -0.369 175.928 176.300 -0.004 0.000 1.167 215 D CA 0.670 54.673 54.000 0.006 0.000 0.656 215 D CB -1.153 39.649 40.800 0.003 0.000 1.025 215 D HN 0.402 nan 8.370 nan 0.000 0.419 216 L N 0.090 121.306 121.223 -0.011 0.000 2.456 216 L HA 0.043 4.381 4.340 -0.002 0.000 0.272 216 L C 2.166 178.979 176.870 -0.095 0.000 1.189 216 L CA -0.044 54.752 54.840 -0.073 0.000 0.846 216 L CB 0.462 42.477 42.059 -0.074 0.000 1.111 216 L HN -0.028 nan 8.230 nan 0.000 0.475 217 T N 0.884 115.318 114.554 -0.200 0.000 2.904 217 T HA -0.033 4.316 4.350 -0.002 0.000 0.267 217 T C -0.498 174.194 174.700 -0.012 0.000 1.059 217 T CA 1.255 63.267 62.100 -0.147 0.000 1.137 217 T CB -0.143 68.583 68.868 -0.238 0.000 0.879 217 T HN 0.610 nan 8.240 nan 0.000 0.467 218 Y N -1.992 118.297 120.300 -0.019 0.000 2.732 218 Y HA 0.588 5.138 4.550 -0.001 0.000 0.342 218 Y C -1.977 173.928 175.900 0.009 0.000 1.203 218 Y CA -2.277 55.827 58.100 0.007 0.000 1.092 218 Y CB 0.374 38.859 38.460 0.043 0.000 1.345 218 Y HN -0.150 nan 8.280 nan 0.000 0.458 219 I N 2.076 122.805 120.570 0.265 0.000 2.378 219 I HA 0.323 4.492 4.170 -0.002 0.000 0.291 219 I C -0.337 175.949 176.117 0.282 0.000 0.992 219 I CA -0.682 60.738 61.300 0.201 0.000 1.154 219 I CB 1.800 39.843 38.000 0.072 0.000 1.315 219 I HN 0.657 nan 8.210 nan 0.000 0.448 220 E N 5.470 125.859 120.200 0.314 0.000 2.229 220 E HA 0.091 4.440 4.350 -0.002 0.000 0.283 220 E C -0.258 176.469 176.600 0.212 0.000 1.030 220 E CA -0.618 55.947 56.400 0.274 0.000 0.836 220 E CB 0.716 30.631 29.700 0.360 0.000 1.068 220 E HN 0.466 nan 8.360 nan 0.000 0.401 221 Q N 3.870 123.762 119.800 0.154 0.000 2.398 221 Q HA -0.181 4.158 4.340 -0.002 0.000 0.367 221 Q C -1.933 174.273 176.000 0.343 0.000 1.337 221 Q CA 0.452 56.374 55.803 0.199 0.000 1.130 221 Q CB -0.115 28.708 28.738 0.142 0.000 1.320 221 Q HN 0.478 nan 8.270 nan 0.000 0.352 222 P HA -0.158 nan 4.420 nan 0.000 0.217 222 P C 0.332 177.776 177.300 0.240 0.000 1.150 222 P CA 1.226 64.476 63.100 0.250 0.000 0.832 222 P CB 0.250 31.989 31.700 0.066 0.000 0.787 223 L N -1.239 120.042 121.223 0.096 0.000 2.902 223 L HA 0.558 4.897 4.340 -0.002 0.000 0.229 223 L C 0.969 177.916 176.870 0.129 0.000 1.324 223 L CA -1.493 53.297 54.840 -0.083 0.000 1.230 223 L CB -0.654 41.076 42.059 -0.549 0.000 2.134 223 L HN -0.221 nan 8.230 nan 0.000 0.567 224 A N 0.369 123.219 122.820 0.049 0.000 2.531 224 A HA -0.065 4.254 4.320 -0.002 0.000 0.236 224 A C 0.869 178.529 177.584 0.126 0.000 1.062 224 A CA -0.025 52.058 52.037 0.077 0.000 0.760 224 A CB -0.209 18.755 19.000 -0.061 0.000 0.995 224 A HN 0.867 nan 8.150 nan 0.000 0.501 225 W N 2.188 123.528 121.300 0.067 0.000 2.392 225 W HA -0.111 4.548 4.660 -0.002 0.000 0.279 225 W C -0.103 176.408 176.519 -0.014 0.000 1.225 225 W CA 1.300 58.655 57.345 0.015 0.000 1.233 225 W CB -0.471 28.957 29.460 -0.053 0.000 1.122 225 W HN 0.745 nan 8.180 nan 0.000 0.561 226 D N -0.177 119.697 120.400 -0.876 0.000 2.463 226 D HA 0.028 4.667 4.640 -0.002 0.000 0.224 226 D C -0.258 175.795 176.300 -0.413 0.000 1.174 226 D CA -0.208 53.265 54.000 -0.878 0.000 0.829 226 D CB -0.689 39.114 40.800 -1.660 0.000 0.993 226 D HN 0.086 nan 8.370 nan 0.000 0.497 227 D N 0.599 120.884 120.400 -0.191 0.000 2.181 227 D HA 0.224 4.863 4.640 -0.002 0.000 0.248 227 D C 0.542 176.878 176.300 0.061 0.000 1.020 227 D CA -0.536 53.440 54.000 -0.040 0.000 0.891 227 D CB 2.008 42.827 40.800 0.033 0.000 1.187 227 D HN 0.022 nan 8.370 nan 0.000 0.443 228 L N 2.557 123.791 121.223 0.018 0.000 2.653 228 L HA 0.064 4.403 4.340 -0.002 0.000 0.230 228 L C 2.243 179.146 176.870 0.054 0.000 1.055 228 L CA -0.107 54.746 54.840 0.022 0.000 0.880 228 L CB 0.136 42.166 42.059 -0.048 0.000 1.195 228 L HN 0.281 nan 8.230 nan 0.000 0.492 229 V N 0.524 120.447 119.914 0.016 0.000 2.307 229 V HA -0.244 3.875 4.120 -0.002 0.000 0.245 229 V C 1.998 178.094 176.094 0.003 0.000 1.045 229 V CA 2.089 64.390 62.300 0.001 0.000 1.024 229 V CB -0.293 31.519 31.823 -0.018 0.000 0.651 229 V HN 0.395 nan 8.190 nan 0.000 0.449 230 D N -1.414 118.976 120.400 -0.017 0.000 2.144 230 D HA -0.143 4.496 4.640 -0.002 0.000 0.200 230 D C 2.080 178.335 176.300 -0.075 0.000 0.978 230 D CA 1.061 55.025 54.000 -0.061 0.000 0.833 230 D CB -0.372 40.363 40.800 -0.108 0.000 0.961 230 D HN 0.508 nan 8.370 nan 0.000 0.470 231 H N 0.757 119.812 119.070 -0.025 0.000 2.353 231 H HA -0.091 4.464 4.556 -0.002 0.000 0.298 231 H C 2.092 177.407 175.328 -0.023 0.000 1.103 231 H CA 1.495 57.531 56.048 -0.020 0.000 1.293 231 H CB -0.127 29.619 29.762 -0.027 0.000 1.372 231 H HN 0.112 nan 8.280 nan 0.000 0.501 232 A N 1.057 123.931 122.820 0.090 0.000 1.908 232 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 232 A C 2.402 179.996 177.584 0.018 0.000 1.181 232 A CA 2.026 54.085 52.037 0.036 0.000 0.627 232 A CB -0.395 18.614 19.000 0.014 0.000 0.818 232 A HN 0.410 nan 8.150 nan 0.000 0.445 233 E N -0.195 120.008 120.200 0.005 0.000 2.051 233 E HA -0.177 4.172 4.350 -0.002 0.000 0.192 233 E C 1.796 178.392 176.600 -0.007 0.000 0.991 233 E CA 1.425 57.822 56.400 -0.005 0.000 0.799 233 E CB -0.455 29.236 29.700 -0.016 0.000 0.748 233 E HN 0.439 nan 8.360 nan 0.000 0.449 234 L N 0.324 121.538 121.223 -0.014 0.000 2.083 234 L HA -0.028 4.311 4.340 -0.002 0.000 0.209 234 L C 2.222 179.095 176.870 0.004 0.000 1.083 234 L CA 2.228 57.058 54.840 -0.015 0.000 0.752 234 L CB -0.916 41.118 42.059 -0.041 0.000 0.899 234 L HN 0.199 nan 8.230 nan 0.000 0.433 235 A N -0.409 122.425 122.820 0.022 0.000 2.024 235 A HA -0.221 4.098 4.320 -0.002 0.000 0.220 235 A C 2.386 179.976 177.584 0.011 0.000 1.164 235 A CA 1.808 53.859 52.037 0.023 0.000 0.643 235 A CB -0.581 18.436 19.000 0.028 0.000 0.806 235 A HN 0.561 nan 8.150 nan 0.000 0.451 236 R N -0.960 119.544 120.500 0.007 0.000 2.193 236 R HA 0.039 4.378 4.340 -0.002 0.000 0.213 236 R C 1.943 178.243 176.300 -0.000 0.000 1.055 236 R CA 0.888 56.990 56.100 0.003 0.000 0.995 236 R CB -0.100 30.202 30.300 0.002 0.000 0.893 236 R HN 0.472 nan 8.270 nan 0.000 0.459 237 R N 0.586 121.084 120.500 -0.003 0.000 2.254 237 R HA 0.180 4.519 4.340 -0.002 0.000 0.195 237 R C 1.077 177.372 176.300 -0.008 0.000 0.957 237 R CA 0.489 56.586 56.100 -0.006 0.000 1.024 237 R CB 0.185 30.480 30.300 -0.007 0.000 0.952 237 R HN 0.240 nan 8.270 nan 0.000 0.484 238 I N -3.485 117.081 120.570 -0.007 0.000 3.042 238 I HA 0.376 4.545 4.170 -0.002 0.000 0.310 238 I C 0.336 176.449 176.117 -0.006 0.000 1.117 238 I CA -1.165 60.128 61.300 -0.011 0.000 1.003 238 I CB 2.424 40.413 38.000 -0.017 0.000 1.228 238 I HN -0.277 nan 8.210 nan 0.000 0.443 239 R N 0.438 120.932 120.500 -0.010 0.000 2.237 239 R HA 0.184 4.523 4.340 -0.002 0.000 0.195 239 R C 0.087 176.389 176.300 0.003 0.000 0.956 239 R CA 0.199 56.296 56.100 -0.005 0.000 1.029 239 R CB 0.135 30.427 30.300 -0.014 0.000 0.972 239 R HN 0.676 nan 8.270 nan 0.000 0.493 240 T N 3.968 118.523 114.554 0.002 0.000 2.867 240 T HA 0.093 4.442 4.350 -0.002 0.000 0.297 240 T C -2.343 172.380 174.700 0.039 0.000 0.989 240 T CA -0.921 61.189 62.100 0.015 0.000 1.159 240 T CB 0.895 69.768 68.868 0.008 0.000 0.928 240 T HN -0.063 nan 8.240 nan 0.000 0.538 241 P HA 0.123 nan 4.420 nan 0.000 0.267 241 P C -0.459 176.910 177.300 0.116 0.000 1.200 241 P CA -0.100 63.050 63.100 0.084 0.000 0.772 241 P CB 0.412 32.179 31.700 0.112 0.000 0.855 242 L N 2.281 123.555 121.223 0.086 0.000 2.325 242 L HA 0.458 4.797 4.340 -0.002 0.000 0.279 242 L C 0.287 177.180 176.870 0.037 0.000 1.054 242 L CA -0.705 54.189 54.840 0.090 0.000 0.804 242 L CB 1.513 43.625 42.059 0.087 0.000 1.200 242 L HN 0.427 nan 8.230 nan 0.000 0.436 243 C N 4.869 124.185 119.300 0.026 0.000 2.351 243 C HA 0.594 5.053 4.460 -0.002 0.000 0.326 243 C C -0.125 174.798 174.990 -0.112 0.000 1.272 243 C CA -0.709 58.244 59.018 -0.108 0.000 1.650 243 C CB 0.393 27.958 27.740 -0.292 0.000 2.257 243 C HN 0.547 nan 8.230 nan 0.000 0.505 244 L N 5.521 126.638 121.223 -0.178 0.000 2.357 244 L HA 0.489 4.828 4.340 -0.002 0.000 0.273 244 L C 0.546 177.317 176.870 -0.166 0.000 1.080 244 L CA 0.607 55.323 54.840 -0.207 0.000 0.803 244 L CB 1.239 43.159 42.059 -0.231 0.000 1.174 244 L HN 0.849 nan 8.230 nan 0.000 0.443 245 D N 0.628 120.966 120.400 -0.105 0.000 3.041 245 D HA 0.008 4.647 4.640 -0.002 0.000 0.201 245 D C 1.191 177.491 176.300 0.000 0.000 1.432 245 D CA 0.262 54.236 54.000 -0.045 0.000 1.469 245 D CB 0.393 41.227 40.800 0.056 0.000 1.051 245 D HN 0.441 nan 8.370 nan 0.000 0.203 246 E N 0.166 120.397 120.200 0.053 0.000 2.204 246 E HA -0.059 4.290 4.350 -0.002 0.000 0.195 246 E C 1.815 178.467 176.600 0.088 0.000 0.990 246 E CA 1.344 57.782 56.400 0.062 0.000 0.821 246 E CB -0.069 29.694 29.700 0.106 0.000 0.750 246 E HN 0.294 nan 8.360 nan 0.000 0.477 247 S N -0.613 115.091 115.700 0.008 0.000 2.603 247 S HA 0.054 4.523 4.470 -0.002 0.000 0.220 247 S C 0.703 175.262 174.600 -0.069 0.000 0.967 247 S CA -0.242 57.923 58.200 -0.059 0.000 0.920 247 S CB 0.294 63.420 63.200 -0.123 0.000 0.773 247 S HN -0.053 nan 8.310 nan 0.000 0.529 248 V N 2.096 121.972 119.914 -0.063 0.000 2.277 248 V HA 0.691 4.810 4.120 -0.002 0.000 0.269 248 V C 0.643 176.717 176.094 -0.033 0.000 1.036 248 V CA -0.002 62.257 62.300 -0.069 0.000 0.821 248 V CB 0.292 32.050 31.823 -0.109 0.000 1.052 248 V HN 0.471 nan 8.190 nan 0.000 0.462 249 A N 3.689 126.500 122.820 -0.014 0.000 2.470 249 A HA 0.676 4.995 4.320 -0.002 0.000 0.251 249 A C 0.666 178.254 177.584 0.006 0.000 1.245 249 A CA 0.504 52.547 52.037 0.010 0.000 0.932 249 A CB 0.243 19.264 19.000 0.035 0.000 1.037 249 A HN 0.925 nan 8.150 nan 0.000 0.522 250 S N -3.312 112.384 115.700 -0.006 0.000 2.636 250 S HA 0.588 5.057 4.470 -0.002 0.000 0.266 250 S C 0.727 175.324 174.600 -0.004 0.000 1.147 250 S CA 0.098 58.299 58.200 0.002 0.000 0.815 250 S CB 0.768 63.973 63.200 0.008 0.000 1.119 250 S HN 1.062 nan 8.310 nan 0.000 0.470 251 A N 1.445 124.272 122.820 0.011 0.000 1.969 251 A HA 0.060 4.379 4.320 -0.002 0.000 0.218 251 A C 2.282 179.875 177.584 0.015 0.000 1.169 251 A CA 2.142 54.189 52.037 0.017 0.000 0.635 251 A CB -1.440 17.584 19.000 0.039 0.000 0.810 251 A HN 1.638 nan 8.150 nan 0.000 0.445 252 S N 0.103 115.811 115.700 0.013 0.000 2.406 252 S HA -0.147 4.322 4.470 -0.002 0.000 0.228 252 S C 1.357 175.951 174.600 -0.011 0.000 1.020 252 S CA 1.253 59.460 58.200 0.012 0.000 0.965 252 S CB -0.443 62.765 63.200 0.013 0.000 0.798 252 S HN 0.464 nan 8.310 nan 0.000 0.488 253 D N 2.575 122.960 120.400 -0.024 0.000 2.144 253 D HA 0.049 4.688 4.640 -0.002 0.000 0.199 253 D C 2.253 178.505 176.300 -0.080 0.000 0.984 253 D CA 1.467 55.437 54.000 -0.050 0.000 0.834 253 D CB -0.674 40.098 40.800 -0.048 0.000 0.955 253 D HN 0.556 nan 8.370 nan 0.000 0.465 254 A N 1.080 123.855 122.820 -0.076 0.000 1.873 254 A HA -0.180 4.139 4.320 -0.002 0.000 0.215 254 A C 2.184 179.662 177.584 -0.176 0.000 1.186 254 A CA 1.380 53.343 52.037 -0.122 0.000 0.616 254 A CB -0.407 18.540 19.000 -0.088 0.000 0.823 254 A HN 0.042 nan 8.150 nan 0.000 0.442 255 R N 0.451 120.904 120.500 -0.078 0.000 2.083 255 R HA -0.167 4.172 4.340 -0.002 0.000 0.237 255 R C 1.932 178.162 176.300 -0.116 0.000 1.137 255 R CA 2.228 58.312 56.100 -0.026 0.000 0.951 255 R CB -0.483 29.890 30.300 0.122 0.000 0.851 255 R HN 0.592 nan 8.270 nan 0.000 0.434 256 K N -0.050 120.305 120.400 -0.075 0.000 2.026 256 K HA -0.067 4.252 4.320 -0.002 0.000 0.208 256 K C 2.229 178.753 176.600 -0.126 0.000 1.048 256 K CA 1.485 57.730 56.287 -0.070 0.000 0.929 256 K CB -0.261 32.210 32.500 -0.047 0.000 0.713 256 K HN 0.241 nan 8.250 nan 0.000 0.439 257 A N 1.482 124.205 122.820 -0.162 0.000 1.892 257 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 257 A C 2.154 179.586 177.584 -0.253 0.000 1.188 257 A CA 1.554 53.481 52.037 -0.183 0.000 0.631 257 A CB -0.745 18.141 19.000 -0.190 0.000 0.822 257 A HN 0.175 nan 8.150 nan 0.000 0.447 258 L N -1.191 119.765 121.223 -0.445 0.000 2.131 258 L HA -0.068 4.271 4.340 -0.002 0.000 0.206 258 L C 3.052 179.612 176.870 -0.518 0.000 1.087 258 L CA 0.847 55.290 54.840 -0.661 0.000 0.767 258 L CB -0.502 40.774 42.059 -1.306 0.000 0.917 258 L HN 0.413 nan 8.230 nan 0.000 0.441 259 A N 0.093 122.678 122.820 -0.392 0.000 1.933 259 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 259 A C 2.206 179.792 177.584 0.004 0.000 1.175 259 A CA 1.269 53.325 52.037 0.032 0.000 0.628 259 A CB -0.629 18.467 19.000 0.160 0.000 0.814 259 A HN 0.363 nan 8.150 nan 0.000 0.444 260 L N -1.113 120.079 121.223 -0.051 0.000 2.465 260 L HA 0.054 4.393 4.340 -0.002 0.000 0.224 260 L C 1.670 178.524 176.870 -0.026 0.000 1.145 260 L CA 0.610 55.432 54.840 -0.029 0.000 0.834 260 L CB -0.493 41.544 42.059 -0.036 0.000 0.944 260 L HN 0.621 nan 8.230 nan 0.000 0.451 261 G N -0.253 108.517 108.800 -0.049 0.000 2.198 261 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.257 261 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.257 261 G C 0.928 175.810 174.900 -0.031 0.000 1.042 261 G CA 0.400 45.478 45.100 -0.036 0.000 0.791 261 G HN 0.455 nan 8.290 nan 0.000 0.502 262 A N -1.080 121.708 122.820 -0.053 0.000 2.066 262 A HA 0.585 4.904 4.320 -0.002 0.000 0.218 262 A C 1.698 179.262 177.584 -0.035 0.000 1.157 262 A CA 1.840 53.864 52.037 -0.023 0.000 0.670 262 A CB 0.141 19.111 19.000 -0.051 0.000 0.804 262 A HN 2.296 nan 8.150 nan 0.000 0.453 263 G N -4.093 104.664 108.800 -0.072 0.000 2.451 263 G HA2 0.449 4.408 3.960 -0.002 0.000 0.292 263 G HA3 0.449 4.408 3.960 -0.002 0.000 0.292 263 G C 0.120 174.973 174.900 -0.079 0.000 1.427 263 G CA 0.179 45.242 45.100 -0.063 0.000 0.792 263 G HN 0.706 nan 8.290 nan 0.000 0.498 264 G N -1.361 107.411 108.800 -0.048 0.000 3.377 264 G HA2 0.505 4.464 3.960 -0.002 0.000 0.257 264 G HA3 0.505 4.464 3.960 -0.002 0.000 0.257 264 G C -0.323 174.550 174.900 -0.044 0.000 1.038 264 G CA 0.414 45.490 45.100 -0.040 0.000 0.809 264 G HN 1.067 nan 8.290 nan 0.000 0.526 265 V N 0.783 120.651 119.914 -0.076 0.000 2.971 265 V HA 0.526 4.645 4.120 -0.002 0.000 0.309 265 V C -1.072 174.919 176.094 -0.171 0.000 1.130 265 V CA -0.811 61.431 62.300 -0.097 0.000 0.964 265 V CB 2.420 34.176 31.823 -0.112 0.000 1.029 265 V HN 0.090 nan 8.190 nan 0.000 0.427 266 I N 2.627 123.070 120.570 -0.212 0.000 2.436 266 I HA 0.381 4.550 4.170 -0.002 0.000 0.289 266 I C 0.091 175.890 176.117 -0.530 0.000 1.010 266 I CA -0.310 60.810 61.300 -0.300 0.000 1.098 266 I CB 1.733 39.575 38.000 -0.262 0.000 1.266 266 I HN 0.749 nan 8.210 nan 0.000 0.434 267 N N 6.501 124.809 118.700 -0.652 0.000 2.399 267 N HA 0.186 4.925 4.740 -0.002 0.000 0.259 267 N C -1.050 174.072 175.510 -0.645 0.000 1.160 267 N CA -0.599 51.768 53.050 -1.138 0.000 0.946 267 N CB 0.605 38.562 38.487 -0.883 0.000 1.156 267 N HN 0.339 nan 8.380 nan 0.000 0.489 268 L N 4.145 125.024 121.223 -0.573 0.000 2.257 268 L HA 0.385 4.724 4.340 -0.002 0.000 0.290 268 L C -0.773 176.011 176.870 -0.143 0.000 1.044 268 L CA -0.237 54.450 54.840 -0.256 0.000 0.810 268 L CB 0.623 42.576 42.059 -0.177 0.000 1.193 268 L HN 0.425 nan 8.230 nan 0.000 0.425 269 K N 4.205 124.543 120.400 -0.102 0.000 2.339 269 K HA 0.240 4.559 4.320 -0.002 0.000 0.264 269 K C 0.687 177.267 176.600 -0.033 0.000 0.986 269 K CA -0.425 55.825 56.287 -0.061 0.000 0.866 269 K CB 2.306 34.771 32.500 -0.060 0.000 1.103 269 K HN 0.545 nan 8.250 nan 0.000 0.441 270 V N 3.373 123.266 119.914 -0.036 0.000 2.332 270 V HA -0.292 3.827 4.120 -0.002 0.000 0.248 270 V C 1.816 177.848 176.094 -0.104 0.000 1.055 270 V CA 2.786 65.039 62.300 -0.078 0.000 1.038 270 V CB -0.151 31.578 31.823 -0.156 0.000 0.651 270 V HN 0.933 nan 8.190 nan 0.000 0.450 271 A N -0.174 122.589 122.820 -0.095 0.000 1.929 271 A HA -0.161 4.158 4.320 -0.002 0.000 0.216 271 A C 2.406 179.981 177.584 -0.016 0.000 1.176 271 A CA 1.587 53.579 52.037 -0.075 0.000 0.628 271 A CB -0.702 18.255 19.000 -0.072 0.000 0.816 271 A HN 0.576 nan 8.150 nan 0.000 0.444 272 R N 0.192 120.702 120.500 0.016 0.000 2.117 272 R HA -0.143 4.196 4.340 -0.002 0.000 0.243 272 R C 1.727 178.048 176.300 0.035 0.000 1.143 272 R CA 2.104 58.242 56.100 0.063 0.000 0.968 272 R CB -0.317 30.049 30.300 0.111 0.000 0.863 272 R HN 0.544 nan 8.270 nan 0.000 0.444 273 V N -3.856 116.064 119.914 0.009 0.000 3.647 273 V HA 0.402 4.521 4.120 -0.002 0.000 0.279 273 V C 0.885 176.983 176.094 0.005 0.000 1.314 273 V CA 0.685 62.989 62.300 0.007 0.000 1.125 273 V CB 0.514 32.337 31.823 0.000 0.000 0.907 273 V HN 0.435 nan 8.190 nan 0.000 0.434 274 G N -1.558 107.237 108.800 -0.007 0.000 2.154 274 G HA2 0.357 4.316 3.960 -0.002 0.000 0.186 274 G HA3 0.357 4.316 3.960 -0.002 0.000 0.186 274 G C 0.873 175.758 174.900 -0.024 0.000 1.000 274 G CA -0.071 45.023 45.100 -0.010 0.000 0.664 274 G HN 2.239 nan 8.290 nan 0.000 0.513 275 G N -1.662 107.099 108.800 -0.065 0.000 2.343 275 G HA2 0.224 4.183 3.960 -0.002 0.000 0.562 275 G HA3 0.224 4.183 3.960 -0.002 0.000 0.562 275 G C 0.231 175.065 174.900 -0.109 0.000 1.269 275 G CA 0.410 45.438 45.100 -0.119 0.000 1.011 275 G HN 0.553 nan 8.290 nan 0.000 0.498 276 H N -0.111 118.956 119.070 -0.006 0.000 2.363 276 H HA 0.065 4.620 4.556 -0.002 0.000 0.301 276 H C 3.064 178.319 175.328 -0.123 0.000 1.074 276 H CA 2.324 58.259 56.048 -0.187 0.000 1.354 276 H CB -0.484 28.898 29.762 -0.634 0.000 1.397 276 H HN 0.736 nan 8.280 nan 0.000 0.516 277 A N 1.148 124.103 122.820 0.224 0.000 1.877 277 A HA -0.196 4.123 4.320 -0.002 0.000 0.216 277 A C 2.381 180.047 177.584 0.137 0.000 1.186 277 A CA 1.903 54.089 52.037 0.247 0.000 0.620 277 A CB -0.341 18.899 19.000 0.400 0.000 0.822 277 A HN 0.345 nan 8.150 nan 0.000 0.443 278 E N 0.096 120.363 120.200 0.112 0.000 2.150 278 E HA -0.090 4.259 4.350 -0.002 0.000 0.193 278 E C 2.157 178.794 176.600 0.060 0.000 0.985 278 E CA 1.411 57.854 56.400 0.072 0.000 0.814 278 E CB -0.266 29.464 29.700 0.049 0.000 0.752 278 E HN 0.478 nan 8.360 nan 0.000 0.466 279 S N -0.130 115.604 115.700 0.056 0.000 2.368 279 S HA -0.161 4.308 4.470 -0.002 0.000 0.225 279 S C 1.896 176.556 174.600 0.100 0.000 1.030 279 S CA 1.277 59.519 58.200 0.071 0.000 0.999 279 S CB -0.289 62.960 63.200 0.081 0.000 0.844 279 S HN 0.280 nan 8.310 nan 0.000 0.459 280 R N 0.932 121.472 120.500 0.066 0.000 2.096 280 R HA -0.040 4.299 4.340 -0.002 0.000 0.235 280 R C 2.427 178.792 176.300 0.108 0.000 1.127 280 R CA 1.231 57.353 56.100 0.038 0.000 0.968 280 R CB -0.082 30.204 30.300 -0.024 0.000 0.861 280 R HN 0.292 nan 8.270 nan 0.000 0.440 281 R N -0.419 120.138 120.500 0.095 0.000 2.073 281 R HA -0.109 4.230 4.340 -0.002 0.000 0.234 281 R C 2.302 178.657 176.300 0.092 0.000 1.134 281 R CA 1.687 57.844 56.100 0.094 0.000 0.952 281 R CB -0.435 29.910 30.300 0.076 0.000 0.850 281 R HN 0.088 nan 8.270 nan 0.000 0.433 282 V N 0.390 120.347 119.914 0.071 0.000 2.287 282 V HA -0.307 3.812 4.120 -0.002 0.000 0.248 282 V C 2.257 178.371 176.094 0.034 0.000 1.053 282 V CA 2.318 64.637 62.300 0.032 0.000 1.027 282 V CB -0.678 31.142 31.823 -0.006 0.000 0.646 282 V HN 0.473 nan 8.190 nan 0.000 0.447 283 H N 0.170 119.206 119.070 -0.056 0.000 2.319 283 H HA -0.195 4.360 4.556 -0.002 0.000 0.299 283 H C 2.029 177.338 175.328 -0.031 0.000 1.092 283 H CA 2.162 58.153 56.048 -0.096 0.000 1.302 283 H CB -0.019 29.712 29.762 -0.053 0.000 1.373 283 H HN 0.407 nan 8.280 nan 0.000 0.497 284 D N 0.010 120.557 120.400 0.246 0.000 2.149 284 D HA -0.117 4.522 4.640 -0.002 0.000 0.201 284 D C 2.474 178.819 176.300 0.076 0.000 0.972 284 D CA 1.080 55.180 54.000 0.166 0.000 0.835 284 D CB -0.321 40.590 40.800 0.184 0.000 0.966 284 D HN 0.300 nan 8.370 nan 0.000 0.476 285 V N 1.558 121.526 119.914 0.089 0.000 2.295 285 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 285 V C 2.538 178.752 176.094 0.200 0.000 1.049 285 V CA 1.907 64.291 62.300 0.139 0.000 1.024 285 V CB -0.806 31.097 31.823 0.133 0.000 0.648 285 V HN 0.185 nan 8.190 nan 0.000 0.447 286 A N -0.964 121.895 122.820 0.066 0.000 1.865 286 A HA -0.357 3.962 4.320 -0.002 0.000 0.217 286 A C 2.229 179.829 177.584 0.027 0.000 1.191 286 A CA 2.372 54.417 52.037 0.014 0.000 0.623 286 A CB -0.721 18.203 19.000 -0.127 0.000 0.826 286 A HN 0.598 nan 8.150 nan 0.000 0.444 287 Q N 0.093 119.842 119.800 -0.084 0.000 2.133 287 Q HA -0.235 4.104 4.340 -0.002 0.000 0.208 287 Q C 2.229 178.228 176.000 -0.001 0.000 0.991 287 Q CA 2.583 58.335 55.803 -0.085 0.000 0.867 287 Q CB -0.236 28.415 28.738 -0.145 0.000 0.911 287 Q HN 0.825 nan 8.270 nan 0.000 0.417 288 S N -1.191 114.525 115.700 0.026 0.000 2.447 288 S HA -0.079 4.390 4.470 -0.002 0.000 0.233 288 S C 1.275 175.819 174.600 -0.094 0.000 1.006 288 S CA 0.556 58.735 58.200 -0.035 0.000 0.957 288 S CB -0.262 62.898 63.200 -0.067 0.000 0.773 288 S HN 0.414 nan 8.310 nan 0.000 0.507 289 F N 1.958 121.884 119.950 -0.040 0.000 2.765 289 F HA 0.383 4.909 4.527 -0.002 0.000 0.302 289 F C 1.844 177.622 175.800 -0.035 0.000 1.111 289 F CA 0.142 58.122 58.000 -0.034 0.000 1.359 289 F CB -0.059 38.918 39.000 -0.039 0.000 1.097 289 F HN 0.380 nan 8.300 nan 0.000 0.577 290 G N 1.138 110.000 108.800 0.103 0.000 2.225 290 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.267 290 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.267 290 G C 0.083 175.011 174.900 0.046 0.000 1.024 290 G CA 0.121 45.252 45.100 0.052 0.000 0.784 290 G HN 0.646 nan 8.290 nan 0.000 0.507 291 A N 0.439 123.284 122.820 0.041 0.000 2.317 291 A HA 0.904 5.223 4.320 -0.002 0.000 0.327 291 A C -1.681 175.869 177.584 -0.057 0.000 1.178 291 A CA -1.488 50.546 52.037 -0.006 0.000 0.817 291 A CB 1.887 20.868 19.000 -0.032 0.000 1.189 291 A HN 0.205 nan 8.150 nan 0.000 0.489 292 P HA 0.425 nan 4.420 nan 0.000 0.279 292 P C -0.261 176.971 177.300 -0.113 0.000 1.252 292 P CA -0.167 62.894 63.100 -0.065 0.000 0.811 292 P CB 1.393 33.105 31.700 0.019 0.000 1.035 293 V N -1.024 118.755 119.914 -0.225 0.000 2.994 293 V HA 0.819 4.938 4.120 -0.002 0.000 0.318 293 V C -0.629 175.390 176.094 -0.124 0.000 1.085 293 V CA -0.829 61.278 62.300 -0.322 0.000 0.998 293 V CB 2.034 33.482 31.823 -0.625 0.000 1.063 293 V HN 0.798 nan 8.190 nan 0.000 0.447 294 W N -0.034 121.153 121.300 -0.189 0.000 3.083 294 W HA 0.627 5.286 4.660 -0.001 0.000 0.333 294 W C -1.235 175.429 176.519 0.242 0.000 1.217 294 W CA -1.469 55.930 57.345 0.090 0.000 1.170 294 W CB 1.124 30.646 29.460 0.103 0.000 1.437 294 W HN 0.853 nan 8.180 nan 0.000 0.557 295 C N 3.274 122.955 119.300 0.634 0.000 2.442 295 C HA 0.610 5.069 4.460 -0.002 0.000 0.362 295 C C 1.210 176.311 174.990 0.185 0.000 1.242 295 C CA 0.537 59.780 59.018 0.376 0.000 1.741 295 C CB -1.205 26.695 27.740 0.267 0.000 2.378 295 C HN 0.769 nan 8.230 nan 0.000 0.549 296 G N 4.346 113.041 108.800 -0.175 0.000 2.539 296 G HA2 0.547 4.506 3.960 -0.002 0.000 0.258 296 G HA3 0.547 4.506 3.960 -0.002 0.000 0.258 296 G C 0.141 175.035 174.900 -0.010 0.000 1.202 296 G CA 0.151 45.152 45.100 -0.166 0.000 0.851 296 G HN 1.156 nan 8.290 nan 0.000 0.556 297 G N -0.583 108.229 108.800 0.019 0.000 2.498 297 G HA2 0.524 4.483 3.960 -0.002 0.000 0.312 297 G HA3 0.524 4.483 3.960 -0.002 0.000 0.312 297 G C -0.163 174.669 174.900 -0.114 0.000 1.230 297 G CA -0.671 44.411 45.100 -0.029 0.000 0.968 297 G HN 0.414 nan 8.290 nan 0.000 0.481 298 M N 1.969 121.487 119.600 -0.137 0.000 3.637 298 M HA 0.283 4.762 4.480 -0.002 0.000 0.452 298 M C 0.368 176.590 176.300 -0.130 0.000 1.718 298 M CA -0.266 54.931 55.300 -0.172 0.000 0.690 298 M CB 0.017 32.504 32.600 -0.188 0.000 1.448 298 M HN 0.627 nan 8.290 nan 0.000 0.524 299 L N 1.453 122.558 121.223 -0.197 0.000 3.660 299 L HA -0.258 4.081 4.340 -0.002 0.000 0.440 299 L C -0.468 176.410 176.870 0.014 0.000 1.262 299 L CA 0.573 55.263 54.840 -0.249 0.000 0.837 299 L CB -0.524 41.453 42.059 -0.137 0.000 1.689 299 L HN 0.414 nan 8.230 nan 0.000 0.890 300 E N -0.035 120.169 120.200 0.008 0.000 2.343 300 E HA 0.379 4.728 4.350 -0.002 0.000 0.269 300 E C 0.595 177.406 176.600 0.351 0.000 1.047 300 E CA 0.405 56.893 56.400 0.147 0.000 0.874 300 E CB 0.957 30.690 29.700 0.055 0.000 1.033 300 E HN 0.413 nan 8.360 nan 0.000 0.409 301 S N 0.927 116.715 115.700 0.146 0.000 2.617 301 S HA 0.147 4.616 4.470 -0.002 0.000 0.255 301 S C 1.473 176.089 174.600 0.027 0.000 1.318 301 S CA -0.240 57.880 58.200 -0.134 0.000 0.978 301 S CB 0.809 63.782 63.200 -0.379 0.000 0.961 301 S HN 0.627 nan 8.310 nan 0.000 0.582 302 G N 0.053 108.842 108.800 -0.019 0.000 2.448 302 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.219 302 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.219 302 G C 1.247 176.184 174.900 0.062 0.000 1.127 302 G CA 0.696 45.828 45.100 0.054 0.000 0.766 302 G HN 0.602 nan 8.290 nan 0.000 0.552 303 I N 1.755 122.353 120.570 0.047 0.000 2.113 303 I HA -0.107 4.062 4.170 -0.002 0.000 0.238 303 I C 3.041 179.283 176.117 0.209 0.000 1.070 303 I CA 1.662 63.026 61.300 0.108 0.000 1.332 303 I CB -1.530 36.520 38.000 0.083 0.000 1.044 303 I HN 0.235 nan 8.210 nan 0.000 0.402 304 G N 0.157 109.040 108.800 0.138 0.000 2.408 304 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.217 304 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.217 304 G C 1.914 176.896 174.900 0.136 0.000 1.150 304 G CA 0.664 45.840 45.100 0.127 0.000 0.776 304 G HN 0.289 nan 8.290 nan 0.000 0.542 305 R N 0.435 121.002 120.500 0.111 0.000 2.091 305 R HA -0.042 4.297 4.340 -0.002 0.000 0.238 305 R C 2.863 179.224 176.300 0.102 0.000 1.136 305 R CA 1.599 57.757 56.100 0.097 0.000 0.959 305 R CB -0.341 30.023 30.300 0.107 0.000 0.856 305 R HN 0.303 nan 8.270 nan 0.000 0.437 306 A N 0.153 123.040 122.820 0.112 0.000 1.898 306 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 306 A C 1.909 179.584 177.584 0.151 0.000 1.181 306 A CA 1.405 53.504 52.037 0.104 0.000 0.620 306 A CB -0.823 18.216 19.000 0.065 0.000 0.819 306 A HN 0.446 nan 8.150 nan 0.000 0.442 307 H N 0.077 119.230 119.070 0.138 0.000 2.352 307 H HA -0.119 4.436 4.556 -0.002 0.000 0.299 307 H C 1.885 177.314 175.328 0.170 0.000 1.097 307 H CA 1.796 57.959 56.048 0.190 0.000 1.311 307 H CB -0.110 29.764 29.762 0.187 0.000 1.377 307 H HN 0.435 nan 8.280 nan 0.000 0.504 308 N N 0.756 119.579 118.700 0.204 0.000 2.120 308 N HA -0.099 4.640 4.740 -0.002 0.000 0.188 308 N C 2.201 177.695 175.510 -0.026 0.000 1.024 308 N CA 0.691 53.786 53.050 0.075 0.000 0.852 308 N CB -0.369 38.148 38.487 0.051 0.000 1.003 308 N HN 0.365 nan 8.380 nan 0.000 0.424 309 I N 0.452 121.007 120.570 -0.024 0.000 2.252 309 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 309 I C 2.176 178.158 176.117 -0.226 0.000 1.102 309 I CA 1.019 62.241 61.300 -0.130 0.000 1.385 309 I CB -0.323 37.596 38.000 -0.134 0.000 1.064 309 I HN 0.251 nan 8.210 nan 0.000 0.414 310 H N 0.184 119.172 119.070 -0.137 0.000 2.321 310 H HA -0.170 4.385 4.556 -0.002 0.000 0.300 310 H C 2.198 177.374 175.328 -0.254 0.000 1.087 310 H CA 1.698 57.630 56.048 -0.193 0.000 1.319 310 H CB -0.226 29.399 29.762 -0.228 0.000 1.379 310 H HN 0.212 nan 8.280 nan 0.000 0.501 311 L N 0.882 122.034 121.223 -0.119 0.000 2.079 311 L HA -0.133 4.205 4.340 -0.002 0.000 0.210 311 L C 2.222 178.733 176.870 -0.597 0.000 1.081 311 L CA 1.425 56.131 54.840 -0.223 0.000 0.752 311 L CB -0.571 41.470 42.059 -0.031 0.000 0.896 311 L HN -0.028 nan 8.230 nan 0.000 0.433 312 S N -1.198 114.074 115.700 -0.713 0.000 2.507 312 S HA -0.129 4.340 4.470 -0.002 0.000 0.235 312 S C 1.720 176.007 174.600 -0.522 0.000 0.988 312 S CA 1.167 58.758 58.200 -1.015 0.000 0.944 312 S CB -0.700 62.197 63.200 -0.504 0.000 0.762 312 S HN 0.806 nan 8.310 nan 0.000 0.526 313 T N -0.299 114.055 114.554 -0.333 0.000 3.113 313 T HA 0.136 4.485 4.350 -0.002 0.000 0.263 313 T C 0.477 175.100 174.700 -0.128 0.000 1.143 313 T CA 0.050 62.036 62.100 -0.190 0.000 1.090 313 T CB -0.389 68.378 68.868 -0.168 0.000 0.922 313 T HN -0.011 nan 8.240 nan 0.000 0.521 314 L N 3.000 124.170 121.223 -0.089 0.000 2.439 314 L HA 0.279 4.618 4.340 -0.002 0.000 0.269 314 L C 1.873 178.928 176.870 0.307 0.000 1.179 314 L CA 0.305 55.175 54.840 0.050 0.000 0.828 314 L CB 0.961 42.954 42.059 -0.110 0.000 1.106 314 L HN 0.344 nan 8.230 nan 0.000 0.467 315 S N 0.743 116.602 115.700 0.265 0.000 2.423 315 S HA -0.134 4.335 4.470 -0.002 0.000 0.231 315 S C 1.261 175.996 174.600 0.225 0.000 1.014 315 S CA 1.085 59.396 58.200 0.185 0.000 0.965 315 S CB -0.468 62.789 63.200 0.095 0.000 0.785 315 S HN 0.768 nan 8.310 nan 0.000 0.495 316 N N -0.233 118.648 118.700 0.302 0.000 2.383 316 N HA 0.111 4.850 4.740 -0.002 0.000 0.192 316 N C -0.964 174.501 175.510 -0.076 0.000 1.141 316 N CA -0.217 52.764 53.050 -0.114 0.000 0.851 316 N CB -0.024 38.044 38.487 -0.698 0.000 0.976 316 N HN 0.334 nan 8.380 nan 0.000 0.465 317 F N 1.281 121.317 119.950 0.144 0.000 2.661 317 F HA 0.217 4.743 4.527 -0.002 0.000 0.356 317 F C 1.291 177.158 175.800 0.111 0.000 1.244 317 F CA -0.095 57.988 58.000 0.139 0.000 1.290 317 F CB 0.254 39.339 39.000 0.142 0.000 1.677 317 F HN -0.108 nan 8.300 nan 0.000 0.649 318 R N 0.969 121.570 120.500 0.170 0.000 2.334 318 R HA 0.283 4.622 4.340 -0.002 0.000 0.216 318 R C -0.157 176.224 176.300 0.135 0.000 0.905 318 R CA 0.166 56.344 56.100 0.131 0.000 1.064 318 R CB 0.329 30.672 30.300 0.072 0.000 1.046 318 R HN 0.386 nan 8.270 nan 0.000 0.508 319 L N 0.557 121.895 121.223 0.192 0.000 2.341 319 L HA 0.504 4.843 4.340 -0.002 0.000 0.267 319 L C -2.404 174.581 176.870 0.192 0.000 1.009 319 L CA -2.737 52.194 54.840 0.152 0.000 0.819 319 L CB 1.894 44.032 42.059 0.131 0.000 1.323 319 L HN -0.258 nan 8.230 nan 0.000 0.425 320 P HA 0.152 nan 4.420 nan 0.000 0.269 320 P C -0.479 176.936 177.300 0.192 0.000 1.209 320 P CA -0.174 62.993 63.100 0.112 0.000 0.776 320 P CB 0.661 32.385 31.700 0.039 0.000 0.876 321 G N 0.573 109.527 108.800 0.257 0.000 2.441 321 G HA2 0.291 4.250 3.960 -0.002 0.000 0.334 321 G HA3 0.291 4.250 3.960 -0.002 0.000 0.334 321 G C -0.787 174.279 174.900 0.276 0.000 1.161 321 G CA -0.511 44.817 45.100 0.381 0.000 0.935 321 G HN 0.311 nan 8.290 nan 0.000 0.488 322 D N 1.427 122.024 120.400 0.328 0.000 2.713 322 D HA 0.168 4.807 4.640 -0.002 0.000 0.229 322 D C 0.822 177.212 176.300 0.149 0.000 1.136 322 D CA 0.222 54.351 54.000 0.216 0.000 1.010 322 D CB 0.223 41.159 40.800 0.227 0.000 1.084 322 D HN 0.394 nan 8.370 nan 0.000 0.495 323 T N -2.424 112.217 114.554 0.146 0.000 3.516 323 T HA 0.254 4.603 4.350 -0.002 0.000 0.245 323 T C 0.628 175.416 174.700 0.147 0.000 1.077 323 T CA -0.778 61.390 62.100 0.114 0.000 1.222 323 T CB -0.030 68.882 68.868 0.073 0.000 1.045 323 T HN 0.051 nan 8.240 nan 0.000 0.585 324 S N 0.980 116.806 115.700 0.211 0.000 2.641 324 S HA 0.532 5.001 4.470 -0.002 0.000 0.261 324 S C 0.418 175.175 174.600 0.262 0.000 1.257 324 S CA -0.676 57.680 58.200 0.260 0.000 0.983 324 S CB 0.348 63.740 63.200 0.321 0.000 0.990 324 S HN 0.441 nan 8.310 nan 0.000 0.572 325 S N 0.821 116.647 115.700 0.209 0.000 2.558 325 S HA 0.279 4.748 4.470 -0.002 0.000 0.293 325 S C 1.578 176.337 174.600 0.265 0.000 1.292 325 S CA -0.123 58.180 58.200 0.172 0.000 1.063 325 S CB 0.347 63.606 63.200 0.097 0.000 0.831 325 S HN 0.963 nan 8.310 nan 0.000 0.499 326 A N 3.411 126.393 122.820 0.270 0.000 1.978 326 A HA -0.131 4.188 4.320 -0.002 0.000 0.220 326 A C 2.312 180.097 177.584 0.335 0.000 1.170 326 A CA 1.834 54.108 52.037 0.396 0.000 0.636 326 A CB -1.010 18.199 19.000 0.347 0.000 0.810 326 A HN 0.945 nan 8.150 nan 0.000 0.448 327 S N -0.277 115.530 115.700 0.178 0.000 2.474 327 S HA -0.125 4.344 4.470 -0.002 0.000 0.235 327 S C 1.714 176.295 174.600 -0.032 0.000 0.997 327 S CA 0.963 59.217 58.200 0.091 0.000 0.949 327 S CB -0.449 62.784 63.200 0.054 0.000 0.766 327 S HN 0.638 nan 8.310 nan 0.000 0.517 328 R N -0.659 119.755 120.500 -0.143 0.000 2.280 328 R HA 0.084 4.423 4.340 -0.002 0.000 0.207 328 R C 0.942 176.803 176.300 -0.732 0.000 1.043 328 R CA 1.200 57.030 56.100 -0.450 0.000 1.006 328 R CB -0.208 29.715 30.300 -0.630 0.000 0.885 328 R HN 0.618 nan 8.270 nan 0.000 0.467 329 Y N -2.522 117.594 120.300 -0.306 0.000 2.652 329 Y HA 0.157 4.706 4.550 -0.002 0.000 0.275 329 Y C 0.193 175.644 175.900 -0.748 0.000 1.133 329 Y CA -0.543 57.130 58.100 -0.711 0.000 1.246 329 Y CB 0.566 38.330 38.460 -1.160 0.000 1.334 329 Y HN -0.063 nan 8.280 nan 0.000 0.493 330 W N 1.101 122.494 121.300 0.155 0.000 2.785 330 W HA 0.413 5.072 4.660 -0.001 0.000 0.333 330 W C 0.737 177.282 176.519 0.043 0.000 1.062 330 W CA -0.821 56.582 57.345 0.097 0.000 1.233 330 W CB 1.091 30.621 29.460 0.117 0.000 1.413 330 W HN -0.258 nan 8.180 nan 0.000 0.489 331 E N 1.226 121.568 120.200 0.235 0.000 2.085 331 E HA -0.157 4.192 4.350 -0.002 0.000 0.194 331 E C 0.376 177.032 176.600 0.094 0.000 0.994 331 E CA 1.257 57.729 56.400 0.119 0.000 0.801 331 E CB 0.155 29.903 29.700 0.081 0.000 0.743 331 E HN 0.413 nan 8.360 nan 0.000 0.453 332 R N 0.601 121.173 120.500 0.121 0.000 2.564 332 R HA 0.148 4.487 4.340 -0.002 0.000 0.284 332 R C -1.266 175.059 176.300 0.040 0.000 1.031 332 R CA -0.490 55.580 56.100 -0.050 0.000 0.904 332 R CB 1.570 31.620 30.300 -0.417 0.000 1.199 332 R HN -0.186 nan 8.270 nan 0.000 0.443 333 D N 2.692 123.093 120.400 0.002 0.000 2.340 333 D HA 0.165 4.804 4.640 -0.002 0.000 0.251 333 D C 0.713 177.047 176.300 0.057 0.000 1.080 333 D CA -0.459 53.517 54.000 -0.040 0.000 0.971 333 D CB 1.397 42.205 40.800 0.013 0.000 1.137 333 D HN 0.442 nan 8.370 nan 0.000 0.475 334 L N 0.313 121.542 121.223 0.009 0.000 2.629 334 L HA 0.326 4.665 4.340 -0.002 0.000 0.230 334 L C 0.640 177.553 176.870 0.071 0.000 1.151 334 L CA -0.077 54.834 54.840 0.120 0.000 0.924 334 L CB -1.200 40.846 42.059 -0.021 0.000 1.137 334 L HN 0.274 nan 8.230 nan 0.000 0.457 335 I N -3.856 116.736 120.570 0.038 0.000 2.750 335 I HA 0.431 4.600 4.170 -0.002 0.000 0.308 335 I C 0.677 176.812 176.117 0.030 0.000 1.016 335 I CA -0.749 60.570 61.300 0.032 0.000 1.098 335 I CB 1.507 39.520 38.000 0.022 0.000 1.279 335 I HN -0.059 nan 8.210 nan 0.000 0.454 336 Q N 1.014 120.829 119.800 0.025 0.000 2.230 336 Q HA 0.012 4.351 4.340 -0.002 0.000 0.202 336 Q C -0.396 175.609 176.000 0.009 0.000 0.963 336 Q CA 0.974 56.785 55.803 0.015 0.000 0.866 336 Q CB -0.035 28.712 28.738 0.016 0.000 0.931 336 Q HN 0.643 nan 8.270 nan 0.000 0.452 337 E N 1.991 122.200 120.200 0.015 0.000 2.249 337 E HA 0.162 4.511 4.350 -0.002 0.000 0.280 337 E C -2.371 174.245 176.600 0.025 0.000 1.016 337 E CA -2.201 54.209 56.400 0.017 0.000 0.830 337 E CB 0.629 30.339 29.700 0.018 0.000 1.081 337 E HN 0.008 nan 8.360 nan 0.000 0.395 338 P HA 0.143 nan 4.420 nan 0.000 0.281 338 P C -0.855 176.471 177.300 0.043 0.000 1.252 338 P CA -0.238 62.885 63.100 0.037 0.000 0.778 338 P CB 0.650 32.365 31.700 0.025 0.000 0.895 339 L N 3.766 125.030 121.223 0.067 0.000 2.321 339 L HA 0.364 4.703 4.340 -0.002 0.000 0.272 339 L C 0.452 177.366 176.870 0.074 0.000 1.050 339 L CA -0.175 54.705 54.840 0.065 0.000 0.893 339 L CB 0.584 42.693 42.059 0.084 0.000 1.272 339 L HN 0.198 nan 8.230 nan 0.000 0.435 340 E N 2.787 123.014 120.200 0.045 0.000 2.218 340 E HA 0.517 4.866 4.350 -0.002 0.000 0.263 340 E C -0.607 176.001 176.600 0.013 0.000 0.879 340 E CA -0.487 55.935 56.400 0.038 0.000 0.762 340 E CB 2.591 32.305 29.700 0.024 0.000 1.166 340 E HN 0.497 nan 8.360 nan 0.000 0.415 341 A N 2.544 125.370 122.820 0.010 0.000 2.354 341 A HA 0.533 4.852 4.320 -0.002 0.000 0.269 341 A C -0.142 177.400 177.584 -0.070 0.000 1.109 341 A CA -0.441 51.578 52.037 -0.029 0.000 0.800 341 A CB 0.664 19.646 19.000 -0.030 0.000 1.045 341 A HN 0.329 nan 8.150 nan 0.000 0.489 342 V N 2.377 122.244 119.914 -0.079 0.000 2.487 342 V HA 0.353 4.472 4.120 -0.002 0.000 0.298 342 V C 0.091 176.118 176.094 -0.112 0.000 1.028 342 V CA 0.132 62.379 62.300 -0.088 0.000 0.860 342 V CB 1.316 33.106 31.823 -0.055 0.000 0.991 342 V HN 1.129 nan 8.190 nan 0.000 0.427 343 D N 4.018 124.333 120.400 -0.142 0.000 2.701 343 D HA -0.186 4.453 4.640 -0.002 0.000 0.235 343 D C 1.254 177.460 176.300 -0.158 0.000 1.155 343 D CA 2.039 55.956 54.000 -0.139 0.000 0.649 343 D CB -1.026 39.726 40.800 -0.080 0.000 1.050 343 D HN 1.578 nan 8.370 nan 0.000 0.425 344 G N -1.314 107.334 108.800 -0.253 0.000 2.155 344 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.257 344 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.257 344 G C 0.266 175.116 174.900 -0.084 0.000 0.983 344 G CA 0.436 45.413 45.100 -0.206 0.000 0.676 344 G HN 0.585 nan 8.290 nan 0.000 0.528 345 L N -0.149 121.028 121.223 -0.077 0.000 2.319 345 L HA 0.691 5.030 4.340 -0.002 0.000 0.281 345 L C 0.194 177.042 176.870 -0.036 0.000 1.005 345 L CA -1.034 53.781 54.840 -0.041 0.000 0.828 345 L CB 1.750 43.787 42.059 -0.036 0.000 1.227 345 L HN 0.176 nan 8.230 nan 0.000 0.415 346 M N 7.547 127.134 119.600 -0.022 0.000 2.113 346 M HA 0.475 4.954 4.480 -0.002 0.000 0.352 346 M C -2.459 173.816 176.300 -0.040 0.000 1.170 346 M CA -2.080 53.208 55.300 -0.020 0.000 1.053 346 M CB 1.063 33.662 32.600 -0.001 0.000 1.601 346 M HN 0.105 nan 8.290 nan 0.000 0.459 347 P HA 0.099 nan 4.420 nan 0.000 0.274 347 P C -0.930 176.316 177.300 -0.090 0.000 1.231 347 P CA -0.336 62.730 63.100 -0.057 0.000 0.790 347 P CB 0.526 32.202 31.700 -0.040 0.000 0.951 348 V N 5.061 124.898 119.914 -0.128 0.000 2.470 348 V HA 0.113 4.232 4.120 -0.002 0.000 0.276 348 V C -1.580 174.426 176.094 -0.147 0.000 1.040 348 V CA -1.251 60.912 62.300 -0.229 0.000 1.008 348 V CB 0.049 31.700 31.823 -0.287 0.000 0.990 348 V HN 0.594 nan 8.190 nan 0.000 0.477 349 P HA 0.125 nan 4.420 nan 0.000 0.267 349 P C -0.712 176.608 177.300 0.033 0.000 1.205 349 P CA -0.325 62.768 63.100 -0.011 0.000 0.765 349 P CB 0.539 32.259 31.700 0.034 0.000 0.828 350 Q N 1.521 121.332 119.800 0.018 0.000 2.394 350 Q HA 0.602 4.941 4.340 -0.002 0.000 0.248 350 Q C 0.993 177.008 176.000 0.025 0.000 0.992 350 Q CA 0.402 56.218 55.803 0.020 0.000 0.888 350 Q CB 0.314 29.054 28.738 0.003 0.000 1.257 350 Q HN 0.862 nan 8.270 nan 0.000 0.462 351 G N 0.648 109.457 108.800 0.015 0.000 2.371 351 G HA2 0.005 3.964 3.960 -0.002 0.000 0.663 351 G HA3 0.005 3.964 3.960 -0.002 0.000 0.663 351 G C -2.976 171.903 174.900 -0.036 0.000 1.311 351 G CA -1.049 44.044 45.100 -0.011 0.000 0.985 351 G HN 0.550 nan 8.290 nan 0.000 0.566 352 P HA 0.475 nan 4.420 nan 0.000 0.274 352 P C 1.303 178.509 177.300 -0.156 0.000 1.231 352 P CA 1.557 64.594 63.100 -0.105 0.000 0.790 352 P CB 0.921 32.564 31.700 -0.096 0.000 0.951 353 G N 2.382 111.057 108.800 -0.208 0.000 2.622 353 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.307 353 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.307 353 G C 1.141 175.728 174.900 -0.522 0.000 1.226 353 G CA 1.371 46.300 45.100 -0.286 0.000 0.997 353 G HN 0.709 nan 8.290 nan 0.000 0.551 354 T N -0.805 113.469 114.554 -0.467 0.000 3.007 354 T HA 0.319 4.668 4.350 -0.002 0.000 0.270 354 T C 2.746 177.357 174.700 -0.148 0.000 1.107 354 T CA 1.872 63.670 62.100 -0.504 0.000 1.118 354 T CB -0.472 68.165 68.868 -0.386 0.000 0.889 354 T HN 2.775 nan 8.240 nan 0.000 0.506 355 G N 0.838 109.573 108.800 -0.107 0.000 2.168 355 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.257 355 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.257 355 G C 0.201 175.107 174.900 0.011 0.000 0.997 355 G CA 0.597 45.698 45.100 0.002 0.000 0.708 355 G HN 1.626 nan 8.290 nan 0.000 0.520 356 V N -3.570 116.337 119.914 -0.012 0.000 2.960 356 V HA 1.005 5.124 4.120 -0.002 0.000 0.315 356 V C -0.117 175.973 176.094 -0.008 0.000 1.087 356 V CA -0.196 62.104 62.300 0.000 0.000 0.982 356 V CB 2.310 34.141 31.823 0.014 0.000 1.039 356 V HN 0.605 nan 8.190 nan 0.000 0.437 357 T N 3.556 118.113 114.554 0.005 0.000 2.928 357 T HA 0.536 4.885 4.350 -0.002 0.000 0.296 357 T C -0.381 174.329 174.700 0.018 0.000 1.000 357 T CA -0.444 61.660 62.100 0.007 0.000 0.989 357 T CB 1.255 70.128 68.868 0.008 0.000 1.005 357 T HN 0.787 nan 8.240 nan 0.000 0.442 358 L N 2.718 123.952 121.223 0.019 0.000 2.514 358 L HA 0.091 4.430 4.340 -0.002 0.000 0.280 358 L C 0.711 177.607 176.870 0.042 0.000 1.223 358 L CA 0.034 54.890 54.840 0.027 0.000 0.864 358 L CB 0.312 42.383 42.059 0.020 0.000 1.118 358 L HN 0.666 nan 8.230 nan 0.000 0.494 359 D N 3.494 123.935 120.400 0.068 0.000 2.468 359 D HA 0.061 4.700 4.640 -0.002 0.000 0.218 359 D C 1.054 177.407 176.300 0.090 0.000 1.155 359 D CA -0.354 53.704 54.000 0.095 0.000 0.924 359 D CB 0.670 41.562 40.800 0.154 0.000 1.029 359 D HN 0.309 nan 8.370 nan 0.000 0.515 360 R N 2.324 122.857 120.500 0.056 0.000 2.096 360 R HA -0.120 4.219 4.340 -0.002 0.000 0.235 360 R C 1.746 178.064 176.300 0.031 0.000 1.127 360 R CA 0.932 57.053 56.100 0.034 0.000 0.968 360 R CB -0.228 30.091 30.300 0.032 0.000 0.861 360 R HN 0.600 nan 8.270 nan 0.000 0.440 361 E N -0.123 120.113 120.200 0.060 0.000 2.107 361 E HA -0.164 4.185 4.350 -0.002 0.000 0.191 361 E C 1.899 178.559 176.600 0.100 0.000 0.982 361 E CA 0.795 57.235 56.400 0.065 0.000 0.809 361 E CB -0.781 28.962 29.700 0.070 0.000 0.756 361 E HN 0.279 nan 8.360 nan 0.000 0.459 362 F N 2.087 122.036 119.950 -0.002 0.000 2.206 362 F HA -0.013 4.513 4.527 -0.002 0.000 0.298 362 F C 2.138 177.932 175.800 -0.010 0.000 1.090 362 F CA 0.567 58.564 58.000 -0.004 0.000 1.323 362 F CB -0.300 38.696 39.000 -0.008 0.000 1.028 362 F HN 0.023 nan 8.300 nan 0.000 0.492 363 L N 1.282 122.386 121.223 -0.197 0.000 2.043 363 L HA -0.118 4.220 4.340 -0.002 0.000 0.212 363 L C 2.419 179.138 176.870 -0.252 0.000 1.075 363 L CA 2.222 56.895 54.840 -0.279 0.000 0.752 363 L CB -1.478 40.517 42.059 -0.107 0.000 0.891 363 L HN 0.176 nan 8.230 nan 0.000 0.432 364 A N -1.448 121.286 122.820 -0.144 0.000 2.019 364 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 364 A C 2.319 179.829 177.584 -0.122 0.000 1.164 364 A CA 2.067 54.044 52.037 -0.100 0.000 0.644 364 A CB -1.257 17.716 19.000 -0.045 0.000 0.805 364 A HN 0.653 nan 8.150 nan 0.000 0.449 365 T N -2.537 111.912 114.554 -0.175 0.000 3.055 365 T HA 0.042 4.391 4.350 -0.002 0.000 0.265 365 T C 1.070 175.663 174.700 -0.178 0.000 1.111 365 T CA 1.370 63.388 62.100 -0.138 0.000 1.118 365 T CB -0.370 68.461 68.868 -0.061 0.000 0.909 365 T HN 0.806 nan 8.240 nan 0.000 0.501 366 V N -2.051 117.689 119.914 -0.291 0.000 3.276 366 V HA 0.407 4.526 4.120 -0.002 0.000 0.319 366 V C 0.348 176.350 176.094 -0.154 0.000 1.427 366 V CA -0.669 61.498 62.300 -0.221 0.000 1.102 366 V CB -0.527 31.103 31.823 -0.321 0.000 1.020 366 V HN 0.193 nan 8.190 nan 0.000 0.456 367 T N 1.655 116.127 114.554 -0.137 0.000 2.761 367 T HA 0.260 4.609 4.350 -0.002 0.000 0.296 367 T C 0.954 175.614 174.700 -0.066 0.000 0.934 367 T CA 0.336 62.379 62.100 -0.094 0.000 1.091 367 T CB 1.629 70.449 68.868 -0.080 0.000 0.896 367 T HN 0.538 nan 8.240 nan 0.000 0.515 368 E N 1.800 121.967 120.200 -0.054 0.000 2.060 368 E HA 0.241 4.590 4.350 -0.002 0.000 0.189 368 E C 0.625 177.205 176.600 -0.033 0.000 0.974 368 E CA 0.199 56.574 56.400 -0.043 0.000 0.808 368 E CB 0.336 30.013 29.700 -0.038 0.000 0.768 368 E HN 0.691 nan 8.360 nan 0.000 0.453 369 A N 0.996 123.798 122.820 -0.029 0.000 2.520 369 A HA 0.447 4.766 4.320 -0.002 0.000 0.298 369 A C -1.299 176.277 177.584 -0.015 0.000 1.051 369 A CA -0.794 51.231 52.037 -0.020 0.000 0.690 369 A CB 1.464 20.456 19.000 -0.013 0.000 1.281 369 A HN 0.109 nan 8.150 nan 0.000 0.402 370 Q N 0.967 120.760 119.800 -0.012 0.000 2.501 370 Q HA 0.831 5.170 4.340 -0.002 0.000 0.288 370 Q C -1.194 174.802 176.000 -0.006 0.000 1.051 370 Q CA -0.851 54.951 55.803 -0.003 0.000 0.788 370 Q CB 2.303 31.037 28.738 -0.006 0.000 1.469 370 Q HN 0.859 nan 8.270 nan 0.000 0.416 371 E N 0.114 120.315 120.200 0.003 0.000 2.388 371 E HA 0.364 4.713 4.350 -0.002 0.000 0.282 371 E C -1.661 174.910 176.600 -0.047 0.000 1.026 371 E CA -0.819 55.554 56.400 -0.045 0.000 0.820 371 E CB 2.129 31.806 29.700 -0.038 0.000 1.226 371 E HN 0.677 nan 8.360 nan 0.000 0.432 372 E N 1.213 121.320 120.200 -0.156 0.000 2.227 372 E HA 0.438 4.787 4.350 -0.002 0.000 0.268 372 E C -1.497 174.918 176.600 -0.308 0.000 0.907 372 E CA -0.709 55.632 56.400 -0.099 0.000 0.786 372 E CB 1.498 31.167 29.700 -0.051 0.000 1.191 372 E HN 0.564 nan 8.360 nan 0.000 0.411 373 H N 1.312 120.407 119.070 0.040 0.000 2.717 373 H HA 0.548 5.103 4.556 -0.002 0.000 0.366 373 H C -0.409 174.947 175.328 0.046 0.000 1.132 373 H CA -0.647 55.424 56.048 0.038 0.000 1.180 373 H CB 1.704 31.491 29.762 0.041 0.000 1.678 373 H HN 0.356 nan 8.280 nan 0.000 0.537 374 R N 0.913 121.498 120.500 0.141 0.000 3.003 374 R HA 0.769 5.108 4.340 -0.002 0.000 0.251 374 R C -0.499 175.854 176.300 0.089 0.000 1.265 374 R CA -0.689 55.470 56.100 0.098 0.000 1.026 374 R CB 1.488 31.818 30.300 0.051 0.000 1.307 374 R HN 0.815 nan 8.270 nan 0.000 0.475 375 A N 0.000 122.860 122.820 0.066 0.000 2.254 375 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 375 A CA 0.000 52.067 52.037 0.051 0.000 0.836 375 A CB 0.000 19.022 19.000 0.037 0.000 0.831 375 A HN 0.000 nan 8.150 nan 0.000 0.486