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 3inn_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMQIIHTIEE LRQALAPARQ QGKKIGFVPT MGYLHKGHLE LVRRARVEND DATA SEQUENCE VTLVSIFVNP LQFGANEDLG RYPRDLERDA GLLHDAQVDY LFAPTVSDMY DATA SEQUENCE PRPMQTVVDV PPLGNQIEGE ARPGHFAGVA TVVSKLFNIV GPDAAYFGEK DATA SEQUENCE DFQQLVIIRR MVDDMAIPVR IVGVETVRED DGLACSSRNV YLTPEQRRAA DATA SEQUENCE IIVPQALDEA DRLYRSGMDD PDALEAAIRT FIGRQPLAVP EVIAIRDPET DATA SEQUENCE LERLPALQGR PILVALFVRV GATRLLDNRV IGHA 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.592 174.600 -0.013 0.000 1.055 0 S CA 0.000 58.218 58.200 0.030 0.000 1.107 0 S CB 0.000 nan 63.200 nan 0.000 0.593 1 M N 2.931 122.535 119.600 0.007 0.000 2.286 1 M HA 0.033 4.513 4.480 0.000 0.000 0.365 1 M C -0.002 176.225 176.300 -0.120 0.000 1.443 1 M CA 0.809 56.011 55.300 -0.164 0.000 0.951 1 M CB 0.082 32.467 32.600 -0.357 0.000 1.961 1 M HN 0.719 nan 8.290 nan 0.000 0.468 2 Q N 5.702 125.390 119.800 -0.188 0.000 2.274 2 Q HA 0.486 4.826 4.340 0.000 0.000 0.256 2 Q C -1.030 174.964 176.000 -0.011 0.000 0.927 2 Q CA -0.233 55.538 55.803 -0.053 0.000 0.939 2 Q CB 1.444 30.192 28.738 0.018 0.000 1.201 2 Q HN 0.684 nan 8.270 nan 0.000 0.426 3 I N 3.969 124.534 120.570 -0.009 0.000 2.321 3 I HA 0.375 4.545 4.170 0.000 0.000 0.291 3 I C -0.537 175.497 176.117 -0.138 0.000 0.998 3 I CA -0.531 60.728 61.300 -0.069 0.000 1.227 3 I CB 0.820 38.790 38.000 -0.049 0.000 1.368 3 I HN 0.453 nan 8.210 nan 0.000 0.466 4 I N 5.293 125.739 120.570 -0.207 0.000 2.730 4 I HA 0.296 4.466 4.170 0.000 0.000 0.298 4 I C 0.527 176.463 176.117 -0.302 0.000 1.089 4 I CA -0.306 60.901 61.300 -0.155 0.000 1.041 4 I CB 1.973 40.007 38.000 0.057 0.000 1.235 4 I HN 0.503 nan 8.210 nan 0.000 0.423 5 H N 1.632 120.803 119.070 0.168 0.000 3.046 5 H HA 0.209 4.765 4.556 0.000 0.000 0.262 5 H C 0.161 175.582 175.328 0.155 0.000 1.044 5 H CA 0.308 56.403 56.048 0.079 0.000 1.209 5 H CB 0.930 30.703 29.762 0.017 0.000 1.507 5 H HN 0.613 nan 8.280 nan 0.000 0.507 6 T N -2.049 112.692 114.554 0.313 0.000 2.924 6 T HA 0.405 4.756 4.350 0.000 0.000 0.291 6 T C 1.391 176.187 174.700 0.161 0.000 1.045 6 T CA -0.722 61.512 62.100 0.223 0.000 1.015 6 T CB 1.796 70.729 68.868 0.108 0.000 1.103 6 T HN -0.088 nan 8.240 nan 0.000 0.496 7 I N 1.153 121.761 120.570 0.064 0.000 2.179 7 I HA -0.042 4.129 4.170 0.000 0.000 0.242 7 I C 3.322 179.357 176.117 -0.137 0.000 1.088 7 I CA 2.169 63.398 61.300 -0.118 0.000 1.357 7 I CB -0.794 37.157 38.000 -0.082 0.000 1.051 7 I HN 0.979 nan 8.210 nan 0.000 0.409 8 E N 0.865 121.026 120.200 -0.065 0.000 2.110 8 E HA -0.297 4.053 4.350 0.000 0.000 0.193 8 E C 2.007 178.567 176.600 -0.067 0.000 0.988 8 E CA 1.523 57.885 56.400 -0.063 0.000 0.804 8 E CB -0.803 28.878 29.700 -0.031 0.000 0.745 8 E HN 0.687 nan 8.360 nan 0.000 0.458 9 E N -0.387 119.790 120.200 -0.039 0.000 2.077 9 E HA -0.128 4.222 4.350 0.000 0.000 0.193 9 E C 2.252 178.798 176.600 -0.089 0.000 0.989 9 E CA 1.131 57.514 56.400 -0.030 0.000 0.800 9 E CB -0.188 29.529 29.700 0.029 0.000 0.746 9 E HN 0.549 nan 8.360 nan 0.000 0.452 10 L N 0.613 121.736 121.223 -0.166 0.000 2.017 10 L HA -0.202 4.139 4.340 0.000 0.000 0.208 10 L C 2.614 179.303 176.870 -0.301 0.000 1.073 10 L CA 1.409 56.066 54.840 -0.304 0.000 0.745 10 L CB -0.142 41.559 42.059 -0.596 0.000 0.894 10 L HN 0.088 nan 8.230 nan 0.000 0.432 11 R N -0.714 119.634 120.500 -0.252 0.000 2.081 11 R HA -0.180 4.160 4.340 0.000 0.000 0.235 11 R C 2.278 178.480 176.300 -0.162 0.000 1.131 11 R CA 1.838 57.811 56.100 -0.211 0.000 0.960 11 R CB -0.343 29.857 30.300 -0.167 0.000 0.856 11 R HN 0.551 nan 8.270 nan 0.000 0.436 12 Q N 0.035 119.762 119.800 -0.122 0.000 2.124 12 Q HA -0.114 4.227 4.340 0.000 0.000 0.202 12 Q C 2.147 178.092 176.000 -0.091 0.000 0.977 12 Q CA 1.649 57.401 55.803 -0.085 0.000 0.850 12 Q CB -0.129 28.578 28.738 -0.052 0.000 0.901 12 Q HN 0.360 nan 8.270 nan 0.000 0.429 13 A N 0.539 123.289 122.820 -0.117 0.000 1.969 13 A HA -0.097 4.223 4.320 0.000 0.000 0.218 13 A C 1.925 179.380 177.584 -0.216 0.000 1.169 13 A CA 0.955 52.930 52.037 -0.103 0.000 0.635 13 A CB -0.377 18.583 19.000 -0.067 0.000 0.810 13 A HN 0.292 nan 8.150 nan 0.000 0.445 14 L N -1.091 119.936 121.223 -0.326 0.000 2.418 14 L HA 0.008 4.348 4.340 0.000 0.000 0.218 14 L C 2.886 179.651 176.870 -0.175 0.000 1.125 14 L CA 0.482 55.121 54.840 -0.335 0.000 0.835 14 L CB -0.416 41.418 42.059 -0.376 0.000 0.953 14 L HN 0.420 nan 8.230 nan 0.000 0.454 15 A N 1.298 124.039 122.820 -0.132 0.000 1.892 15 A HA -0.144 4.176 4.320 0.000 0.000 0.218 15 A C -0.086 177.464 177.584 -0.056 0.000 1.188 15 A CA 1.687 53.672 52.037 -0.086 0.000 0.631 15 A CB -1.690 17.268 19.000 -0.070 0.000 0.822 15 A HN 0.257 nan 8.150 nan 0.000 0.447 16 P HA -0.142 nan 4.420 nan 0.000 0.215 16 P C 1.785 179.079 177.300 -0.009 0.000 1.153 16 P CA 1.961 65.053 63.100 -0.013 0.000 0.853 16 P CB -0.183 31.522 31.700 0.009 0.000 0.788 17 A N 0.264 123.078 122.820 -0.011 0.000 1.892 17 A HA -0.274 4.046 4.320 0.000 0.000 0.218 17 A C 2.255 179.826 177.584 -0.021 0.000 1.188 17 A CA 1.971 54.005 52.037 -0.004 0.000 0.631 17 A CB -1.201 17.794 19.000 -0.008 0.000 0.822 17 A HN 0.116 nan 8.150 nan 0.000 0.447 18 R N -1.159 119.315 120.500 -0.043 0.000 2.092 18 R HA -0.099 4.242 4.340 0.000 0.000 0.231 18 R C 2.326 178.609 176.300 -0.029 0.000 1.119 18 R CA 1.204 57.279 56.100 -0.042 0.000 0.970 18 R CB -0.306 29.959 30.300 -0.058 0.000 0.864 18 R HN 0.504 nan 8.270 nan 0.000 0.440 19 Q N 0.864 120.648 119.800 -0.026 0.000 2.170 19 Q HA -0.159 4.181 4.340 0.000 0.000 0.203 19 Q C 1.323 177.316 176.000 -0.012 0.000 0.976 19 Q CA 1.523 57.315 55.803 -0.019 0.000 0.858 19 Q CB 0.079 28.807 28.738 -0.017 0.000 0.907 19 Q HN 0.517 nan 8.270 nan 0.000 0.433 20 Q N -1.120 118.676 119.800 -0.008 0.000 2.246 20 Q HA 0.246 4.587 4.340 0.000 0.000 0.202 20 Q C 0.593 176.592 176.000 -0.002 0.000 0.883 20 Q CA 0.295 56.097 55.803 -0.002 0.000 0.952 20 Q CB 0.595 29.335 28.738 0.004 0.000 1.078 20 Q HN 0.426 nan 8.270 nan 0.000 0.493 21 G N 1.668 110.464 108.800 -0.007 0.000 2.225 21 G HA2 -0.267 3.694 3.960 0.000 0.000 0.267 21 G HA3 -0.267 3.694 3.960 0.000 0.000 0.267 21 G C -0.124 174.775 174.900 -0.002 0.000 1.024 21 G CA 0.073 45.169 45.100 -0.007 0.000 0.784 21 G HN 0.052 nan 8.290 nan 0.000 0.507 22 K N 0.507 120.908 120.400 0.001 0.000 2.326 22 K HA 0.246 4.566 4.320 0.000 0.000 0.275 22 K C 0.905 177.511 176.600 0.009 0.000 1.018 22 K CA 0.021 56.314 56.287 0.011 0.000 0.962 22 K CB 0.751 33.264 32.500 0.023 0.000 0.953 22 K HN 0.407 nan 8.250 nan 0.000 0.475 23 K N 2.636 123.047 120.400 0.018 0.000 2.276 23 K HA 0.284 4.604 4.320 0.000 0.000 0.283 23 K C 0.155 176.778 176.600 0.038 0.000 1.044 23 K CA -0.212 56.089 56.287 0.023 0.000 0.944 23 K CB 0.551 33.070 32.500 0.031 0.000 1.012 23 K HN 0.404 nan 8.250 nan 0.000 0.472 24 I N 1.896 122.487 120.570 0.036 0.000 2.355 24 I HA 0.194 4.365 4.170 0.000 0.000 0.288 24 I C 0.558 176.742 176.117 0.111 0.000 0.999 24 I CA -0.499 60.833 61.300 0.054 0.000 1.163 24 I CB 1.792 39.789 38.000 -0.004 0.000 1.316 24 I HN 0.620 nan 8.210 nan 0.000 0.454 25 G N 5.655 114.550 108.800 0.158 0.000 2.377 25 G HA2 0.519 4.479 3.960 0.000 0.000 0.299 25 G HA3 0.519 4.479 3.960 0.000 0.000 0.299 25 G C -1.367 173.729 174.900 0.326 0.000 1.150 25 G CA -0.150 45.112 45.100 0.270 0.000 0.847 25 G HN 0.363 nan 8.290 nan 0.000 0.501 26 F N 3.128 123.202 119.950 0.207 0.000 2.518 26 F HA 0.577 5.104 4.527 0.000 0.000 0.323 26 F C -0.903 174.986 175.800 0.148 0.000 1.129 26 F CA -1.717 56.370 58.000 0.144 0.000 0.920 26 F CB 2.263 41.342 39.000 0.132 0.000 1.160 26 F HN 0.283 nan 8.300 nan 0.000 0.440 27 V N 8.327 128.157 119.914 -0.141 0.000 2.304 27 V HA 0.391 4.511 4.120 0.000 0.000 0.278 27 V C -2.336 173.418 176.094 -0.565 0.000 1.018 27 V CA -1.573 60.500 62.300 -0.379 0.000 0.814 27 V CB 1.241 32.981 31.823 -0.137 0.000 1.021 27 V HN 0.564 nan 8.190 nan 0.000 0.440 28 P HA 0.384 nan 4.420 nan 0.000 0.287 28 P C -0.344 176.852 177.300 -0.174 0.000 1.281 28 P CA 0.145 62.958 63.100 -0.477 0.000 0.781 28 P CB 1.561 32.974 31.700 -0.478 0.000 0.903 29 T N -0.420 114.108 114.554 -0.044 0.000 2.841 29 T HA 0.499 4.849 4.350 0.000 0.000 0.296 29 T C 0.601 175.327 174.700 0.043 0.000 1.166 29 T CA -0.875 61.215 62.100 -0.017 0.000 1.007 29 T CB 1.151 69.876 68.868 -0.238 0.000 1.253 29 T HN 0.190 nan 8.240 nan 0.000 0.511 30 M N 1.406 121.054 119.600 0.081 0.000 2.549 30 M HA 0.352 4.832 4.480 0.000 0.000 0.273 30 M C 1.200 177.615 176.300 0.192 0.000 1.213 30 M CA 0.165 55.527 55.300 0.104 0.000 0.976 30 M CB -0.406 32.220 32.600 0.043 0.000 1.457 30 M HN 1.226 nan 8.290 nan 0.000 0.485 31 G N 0.562 109.387 108.800 0.042 0.000 2.698 31 G HA2 -0.328 3.632 3.960 0.000 0.000 0.233 31 G HA3 -0.328 3.632 3.960 0.000 0.000 0.233 31 G C -0.355 174.639 174.900 0.157 0.000 1.352 31 G CA -0.259 44.863 45.100 0.037 0.000 0.879 31 G HN 0.583 nan 8.290 nan 0.000 0.567 32 Y N -1.636 118.668 120.300 0.007 0.000 3.001 32 Y HA -0.143 4.408 4.550 0.000 0.000 0.187 32 Y C 0.961 176.887 175.900 0.044 0.000 1.462 32 Y CA 0.786 58.898 58.100 0.019 0.000 0.936 32 Y CB -1.194 37.263 38.460 -0.005 0.000 1.337 32 Y HN 0.657 nan 8.280 nan 0.000 0.428 33 L N 4.012 125.142 121.223 -0.154 0.000 2.416 33 L HA 0.270 4.611 4.340 0.000 0.000 0.272 33 L C 0.800 177.685 176.870 0.024 0.000 1.161 33 L CA -0.054 54.724 54.840 -0.103 0.000 0.845 33 L CB 0.504 42.450 42.059 -0.187 0.000 1.119 33 L HN 0.576 nan 8.230 nan 0.000 0.464 34 H N 0.654 119.921 119.070 0.328 0.000 2.858 34 H HA 0.563 5.119 4.556 0.000 0.000 0.318 34 H C 0.741 176.102 175.328 0.055 0.000 1.419 34 H CA -0.432 55.670 56.048 0.089 0.000 1.373 34 H CB 0.536 30.316 29.762 0.030 0.000 1.915 34 H HN 0.267 nan 8.280 nan 0.000 0.704 35 K N 0.131 120.675 120.400 0.239 0.000 2.147 35 K HA -0.038 4.282 4.320 0.000 0.000 0.205 35 K C 2.105 178.791 176.600 0.144 0.000 1.049 35 K CA 1.527 57.894 56.287 0.133 0.000 0.936 35 K CB -1.622 30.927 32.500 0.082 0.000 0.722 35 K HN 0.787 nan 8.250 nan 0.000 0.446 36 G N 0.262 109.241 108.800 0.299 0.000 2.421 36 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 36 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 36 G C 1.654 176.563 174.900 0.016 0.000 1.171 36 G CA 1.256 46.459 45.100 0.172 0.000 0.775 36 G HN 0.812 nan 8.290 nan 0.000 0.543 37 H N 0.130 119.136 119.070 -0.105 0.000 2.352 37 H HA 0.027 4.583 4.556 0.000 0.000 0.299 37 H C 2.604 177.876 175.328 -0.093 0.000 1.097 37 H CA 1.193 57.138 56.048 -0.173 0.000 1.311 37 H CB -0.101 29.469 29.762 -0.320 0.000 1.377 37 H HN 0.243 nan 8.280 nan 0.000 0.504 38 L N 0.165 121.424 121.223 0.060 0.000 2.141 38 L HA -0.133 4.207 4.340 0.000 0.000 0.209 38 L C 2.474 179.347 176.870 0.004 0.000 1.094 38 L CA 0.994 55.845 54.840 0.020 0.000 0.763 38 L CB -0.167 41.902 42.059 0.017 0.000 0.908 38 L HN 0.275 nan 8.230 nan 0.000 0.437 39 E N 0.939 121.150 120.200 0.018 0.000 2.106 39 E HA -0.170 4.180 4.350 0.000 0.000 0.192 39 E C 2.190 178.784 176.600 -0.010 0.000 0.984 39 E CA 1.154 57.559 56.400 0.009 0.000 0.806 39 E CB -0.194 29.524 29.700 0.029 0.000 0.750 39 E HN 0.364 nan 8.360 nan 0.000 0.458 40 L N -0.363 120.860 121.223 0.001 0.000 2.012 40 L HA -0.197 4.143 4.340 0.000 0.000 0.210 40 L C 2.431 179.205 176.870 -0.159 0.000 1.073 40 L CA 1.187 56.010 54.840 -0.029 0.000 0.748 40 L CB -0.674 41.394 42.059 0.016 0.000 0.891 40 L HN 0.109 nan 8.230 nan 0.000 0.431 41 V N -0.180 119.668 119.914 -0.110 0.000 2.295 41 V HA -0.303 3.817 4.120 0.000 0.000 0.246 41 V C 2.710 178.711 176.094 -0.155 0.000 1.049 41 V CA 1.909 64.127 62.300 -0.135 0.000 1.024 41 V CB -0.679 31.099 31.823 -0.074 0.000 0.648 41 V HN 0.458 nan 8.190 nan 0.000 0.447 42 R N -0.263 120.175 120.500 -0.103 0.000 2.091 42 R HA -0.164 4.176 4.340 0.000 0.000 0.238 42 R C 2.573 178.801 176.300 -0.121 0.000 1.136 42 R CA 1.394 57.443 56.100 -0.085 0.000 0.959 42 R CB -0.154 30.119 30.300 -0.044 0.000 0.856 42 R HN 0.350 nan 8.270 nan 0.000 0.437 43 R N 0.122 120.530 120.500 -0.153 0.000 2.081 43 R HA -0.074 4.266 4.340 0.000 0.000 0.235 43 R C 2.202 178.268 176.300 -0.391 0.000 1.131 43 R CA 1.354 57.350 56.100 -0.172 0.000 0.960 43 R CB -0.753 29.505 30.300 -0.069 0.000 0.856 43 R HN 0.306 nan 8.270 nan 0.000 0.436 44 A N 1.545 123.901 122.820 -0.773 0.000 1.883 44 A HA -0.177 4.143 4.320 0.000 0.000 0.217 44 A C 2.226 179.638 177.584 -0.287 0.000 1.186 44 A CA 1.317 52.829 52.037 -0.875 0.000 0.624 44 A CB -0.391 18.177 19.000 -0.720 0.000 0.822 44 A HN 0.212 nan 8.150 nan 0.000 0.444 45 R N -0.613 119.772 120.500 -0.191 0.000 2.115 45 R HA -0.057 4.283 4.340 0.000 0.000 0.230 45 R C 2.019 178.288 176.300 -0.052 0.000 1.111 45 R CA 1.289 57.337 56.100 -0.088 0.000 0.976 45 R CB -0.677 29.581 30.300 -0.069 0.000 0.870 45 R HN 0.439 nan 8.270 nan 0.000 0.445 46 V N 1.509 121.390 119.914 -0.055 0.000 2.392 46 V HA -0.228 3.892 4.120 0.000 0.000 0.249 46 V C 1.618 177.717 176.094 0.009 0.000 1.059 46 V CA 1.900 64.190 62.300 -0.017 0.000 1.051 46 V CB -0.346 31.472 31.823 -0.007 0.000 0.658 46 V HN 0.403 nan 8.190 nan 0.000 0.455 47 E N -0.639 119.575 120.200 0.023 0.000 2.498 47 E HA 0.171 4.521 4.350 0.000 0.000 0.203 47 E C -0.074 176.567 176.600 0.068 0.000 1.013 47 E CA -0.095 56.346 56.400 0.068 0.000 0.927 47 E CB 0.308 30.095 29.700 0.144 0.000 1.012 47 E HN 0.671 nan 8.360 nan 0.000 0.482 48 N N -0.024 118.703 118.700 0.046 0.000 2.321 48 N HA 0.117 4.858 4.740 0.000 0.000 0.290 48 N C -0.320 175.210 175.510 0.034 0.000 1.212 48 N CA -0.581 52.500 53.050 0.052 0.000 0.767 48 N CB 1.694 40.229 38.487 0.079 0.000 1.494 48 N HN -0.200 nan 8.380 nan 0.000 0.479 49 D N -0.245 120.177 120.400 0.038 0.000 2.162 49 D HA 0.004 4.644 4.640 0.000 0.000 0.203 49 D C -0.041 176.284 176.300 0.043 0.000 0.967 49 D CA 1.344 55.364 54.000 0.033 0.000 0.840 49 D CB 0.502 41.321 40.800 0.031 0.000 0.972 49 D HN 0.086 nan 8.370 nan 0.000 0.482 50 V N 0.511 120.464 119.914 0.066 0.000 2.588 50 V HA 0.284 4.404 4.120 0.000 0.000 0.304 50 V C -0.349 175.814 176.094 0.116 0.000 1.042 50 V CA -0.451 61.915 62.300 0.109 0.000 0.877 50 V CB 2.385 34.313 31.823 0.174 0.000 0.996 50 V HN -0.108 nan 8.190 nan 0.000 0.425 51 T N 5.980 120.602 114.554 0.112 0.000 2.792 51 T HA 0.610 4.960 4.350 0.000 0.000 0.280 51 T C -0.794 174.013 174.700 0.178 0.000 0.990 51 T CA -0.222 61.941 62.100 0.105 0.000 0.960 51 T CB 1.248 70.127 68.868 0.017 0.000 0.939 51 T HN 0.497 nan 8.240 nan 0.000 0.439 52 L N 4.525 125.883 121.223 0.225 0.000 2.333 52 L HA 0.772 5.112 4.340 0.000 0.000 0.280 52 L C -1.137 175.926 176.870 0.322 0.000 1.004 52 L CA -0.683 54.320 54.840 0.272 0.000 0.820 52 L CB 1.112 43.281 42.059 0.184 0.000 1.247 52 L HN 0.382 nan 8.230 nan 0.000 0.416 53 V N 3.437 123.493 119.914 0.237 0.000 2.483 53 V HA 0.531 4.652 4.120 0.000 0.000 0.295 53 V C 0.070 176.332 176.094 0.279 0.000 1.035 53 V CA -0.460 61.959 62.300 0.199 0.000 0.896 53 V CB 1.826 33.682 31.823 0.055 0.000 0.986 53 V HN 0.874 nan 8.190 nan 0.000 0.447 54 S N 5.270 121.179 115.700 0.348 0.000 2.509 54 S HA 0.784 5.254 4.470 0.000 0.000 0.297 54 S C -0.783 173.900 174.600 0.139 0.000 1.118 54 S CA -0.660 57.737 58.200 0.328 0.000 1.074 54 S CB 1.362 64.895 63.200 0.556 0.000 1.038 54 S HN 0.513 nan 8.310 nan 0.000 0.498 55 I N 3.333 123.950 120.570 0.079 0.000 2.411 55 I HA 0.522 4.692 4.170 0.000 0.000 0.284 55 I C -1.415 174.781 176.117 0.133 0.000 1.012 55 I CA -0.474 60.864 61.300 0.063 0.000 1.119 55 I CB 1.298 39.313 38.000 0.025 0.000 1.261 55 I HN 0.717 nan 8.210 nan 0.000 0.448 56 F N 6.956 126.884 119.950 -0.037 0.000 2.630 56 F HA 0.410 4.937 4.527 0.000 0.000 0.325 56 F C -1.259 174.542 175.800 0.001 0.000 1.184 56 F CA -0.734 57.234 58.000 -0.053 0.000 1.011 56 F CB 1.380 40.322 39.000 -0.098 0.000 1.268 56 F HN -0.019 nan 8.300 nan 0.000 0.480 57 V N 5.529 125.108 119.914 -0.558 0.000 2.356 57 V HA 0.158 4.278 4.120 0.000 0.000 0.258 57 V C -0.038 175.519 176.094 -0.894 0.000 1.065 57 V CA -0.470 61.520 62.300 -0.516 0.000 0.935 57 V CB 0.463 32.080 31.823 -0.344 0.000 1.061 57 V HN 0.653 nan 8.190 nan 0.000 0.484 58 N N 7.896 126.262 118.700 -0.556 0.000 2.401 58 N HA 0.269 5.009 4.740 0.000 0.000 0.255 58 N C -1.585 173.960 175.510 0.057 0.000 1.110 58 N CA -1.905 50.931 53.050 -0.357 0.000 0.949 58 N CB 1.683 40.197 38.487 0.045 0.000 1.110 58 N HN 0.194 nan 8.380 nan 0.000 0.490 59 P HA -0.095 nan 4.420 nan 0.000 0.220 59 P C 1.268 178.672 177.300 0.172 0.000 1.148 59 P CA 0.951 64.106 63.100 0.092 0.000 0.803 59 P CB 0.259 31.980 31.700 0.035 0.000 0.782 60 L N -0.106 121.189 121.223 0.121 0.000 2.191 60 L HA -0.165 4.176 4.340 0.000 0.000 0.212 60 L C 2.297 179.189 176.870 0.036 0.000 1.103 60 L CA 1.349 56.213 54.840 0.041 0.000 0.769 60 L CB -0.907 41.147 42.059 -0.008 0.000 0.908 60 L HN 0.162 nan 8.230 nan 0.000 0.438 61 Q N -0.863 118.964 119.800 0.045 0.000 2.222 61 Q HA 0.084 4.424 4.340 0.000 0.000 0.206 61 Q C -0.335 175.614 176.000 -0.085 0.000 0.877 61 Q CA -0.128 55.605 55.803 -0.116 0.000 0.958 61 Q CB 0.191 28.730 28.738 -0.331 0.000 1.075 61 Q HN 0.237 nan 8.270 nan 0.000 0.483 62 F N 0.692 120.653 119.950 0.019 0.000 2.444 62 F HA 0.572 5.099 4.527 0.000 0.000 0.342 62 F C 0.961 176.770 175.800 0.014 0.000 1.121 62 F CA -0.828 57.184 58.000 0.020 0.000 0.997 62 F CB 1.629 40.618 39.000 -0.018 0.000 1.130 62 F HN 0.054 nan 8.300 nan 0.000 0.454 63 G N 1.001 109.894 108.800 0.155 0.000 2.634 63 G HA2 0.370 4.330 3.960 0.000 0.000 0.255 63 G HA3 0.370 4.330 3.960 0.000 0.000 0.255 63 G C 0.909 175.870 174.900 0.103 0.000 1.205 63 G CA -0.097 45.062 45.100 0.098 0.000 0.884 63 G HN 0.914 nan 8.290 nan 0.000 0.549 64 A N 0.527 123.385 122.820 0.063 0.000 1.958 64 A HA -0.156 4.164 4.320 0.000 0.000 0.221 64 A C 1.639 179.250 177.584 0.045 0.000 1.178 64 A CA 1.878 53.943 52.037 0.045 0.000 0.642 64 A CB -0.324 18.693 19.000 0.029 0.000 0.816 64 A HN 0.684 nan 8.150 nan 0.000 0.453 65 N N -0.692 118.038 118.700 0.051 0.000 2.480 65 N HA 0.233 4.973 4.740 0.000 0.000 0.281 65 N C -0.070 175.475 175.510 0.059 0.000 1.381 65 N CA -0.144 52.931 53.050 0.041 0.000 0.903 65 N CB 0.742 39.245 38.487 0.026 0.000 1.274 65 N HN 0.570 nan 8.380 nan 0.000 0.505 66 E N 0.405 120.666 120.200 0.103 0.000 3.769 66 E HA 0.106 4.456 4.350 0.000 0.000 0.318 66 E C -0.125 176.574 176.600 0.165 0.000 0.894 66 E CA -0.345 56.147 56.400 0.153 0.000 1.973 66 E CB 0.448 30.276 29.700 0.214 0.000 1.858 66 E HN 0.264 nan 8.360 nan 0.000 0.628 67 D N 0.760 121.335 120.400 0.291 0.000 2.670 67 D HA 0.007 4.647 4.640 0.000 0.000 0.255 67 D C 1.213 177.608 176.300 0.158 0.000 1.286 67 D CA -0.134 54.001 54.000 0.224 0.000 0.830 67 D CB 0.153 41.133 40.800 0.299 0.000 1.065 67 D HN 0.165 nan 8.370 nan 0.000 0.486 68 L N 1.558 122.720 121.223 -0.101 0.000 2.012 68 L HA 0.029 4.369 4.340 0.000 0.000 0.210 68 L C 2.183 178.872 176.870 -0.301 0.000 1.073 68 L CA 2.485 56.922 54.840 -0.671 0.000 0.748 68 L CB -0.906 40.757 42.059 -0.661 0.000 0.891 68 L HN 0.209 nan 8.230 nan 0.000 0.431 69 G N -0.365 108.350 108.800 -0.143 0.000 2.432 69 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 69 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 69 G C 1.561 176.440 174.900 -0.034 0.000 1.135 69 G CA 0.768 45.819 45.100 -0.083 0.000 0.767 69 G HN 0.606 nan 8.290 nan 0.000 0.550 70 R N -1.417 119.085 120.500 0.004 0.000 2.334 70 R HA 0.195 4.535 4.340 0.000 0.000 0.212 70 R C 0.258 176.658 176.300 0.166 0.000 0.897 70 R CA -0.751 55.369 56.100 0.034 0.000 1.056 70 R CB -0.471 29.791 30.300 -0.063 0.000 1.046 70 R HN 0.232 nan 8.270 nan 0.000 0.513 71 Y N 4.267 124.619 120.300 0.087 0.000 2.904 71 Y HA -0.004 4.546 4.550 0.000 0.000 0.336 71 Y C -1.941 173.968 175.900 0.014 0.000 1.263 71 Y CA -1.456 56.727 58.100 0.138 0.000 1.547 71 Y CB 0.453 38.966 38.460 0.088 0.000 1.272 71 Y HN 0.117 nan 8.280 nan 0.000 0.596 72 P HA 0.246 nan 4.420 nan 0.000 0.271 72 P C -1.307 175.903 177.300 -0.150 0.000 1.216 72 P CA 0.042 62.853 63.100 -0.483 0.000 0.776 72 P CB 0.727 31.696 31.700 -1.219 0.000 0.881 73 R N 1.647 122.127 120.500 -0.033 0.000 2.564 73 R HA 0.519 4.859 4.340 0.000 0.000 0.284 73 R C -1.201 175.223 176.300 0.208 0.000 1.031 73 R CA -0.554 55.633 56.100 0.145 0.000 0.904 73 R CB 1.850 32.209 30.300 0.098 0.000 1.199 73 R HN 0.353 nan 8.270 nan 0.000 0.443 74 D N 3.549 124.108 120.400 0.264 0.000 2.634 74 D HA 0.020 4.660 4.640 0.000 0.000 0.236 74 D C -0.137 176.232 176.300 0.116 0.000 1.323 74 D CA -0.323 53.791 54.000 0.189 0.000 0.884 74 D CB 1.155 42.101 40.800 0.243 0.000 1.496 74 D HN 0.352 nan 8.370 nan 0.000 0.525 75 L N 2.692 123.971 121.223 0.094 0.000 2.141 75 L HA 0.061 4.402 4.340 0.000 0.000 0.209 75 L C 1.987 178.891 176.870 0.057 0.000 1.094 75 L CA 1.945 56.828 54.840 0.072 0.000 0.763 75 L CB -0.237 41.869 42.059 0.079 0.000 0.908 75 L HN 0.505 nan 8.230 nan 0.000 0.437 76 E N -0.570 119.667 120.200 0.060 0.000 2.051 76 E HA -0.293 4.057 4.350 0.000 0.000 0.192 76 E C 2.416 179.041 176.600 0.042 0.000 0.991 76 E CA 1.173 57.607 56.400 0.056 0.000 0.799 76 E CB -0.173 29.558 29.700 0.050 0.000 0.748 76 E HN 0.463 nan 8.360 nan 0.000 0.449 77 R N 0.319 120.834 120.500 0.025 0.000 2.073 77 R HA -0.156 4.185 4.340 0.000 0.000 0.234 77 R C 1.713 177.995 176.300 -0.029 0.000 1.134 77 R CA 1.917 58.011 56.100 -0.010 0.000 0.952 77 R CB -0.147 30.129 30.300 -0.041 0.000 0.850 77 R HN 0.191 nan 8.270 nan 0.000 0.433 78 D N 0.499 120.880 120.400 -0.032 0.000 2.092 78 D HA -0.155 4.485 4.640 0.000 0.000 0.193 78 D C 1.787 178.069 176.300 -0.030 0.000 0.994 78 D CA 1.664 55.634 54.000 -0.050 0.000 0.828 78 D CB -0.420 40.356 40.800 -0.039 0.000 0.963 78 D HN 0.375 nan 8.370 nan 0.000 0.450 79 A N 0.880 123.699 122.820 -0.001 0.000 1.908 79 A HA -0.100 4.220 4.320 0.000 0.000 0.218 79 A C 2.410 180.038 177.584 0.073 0.000 1.181 79 A CA 2.397 54.434 52.037 -0.001 0.000 0.627 79 A CB -1.225 17.811 19.000 0.059 0.000 0.818 79 A HN 0.319 nan 8.150 nan 0.000 0.445 80 G N -0.229 108.638 108.800 0.112 0.000 2.446 80 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 80 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 80 G C 1.563 176.511 174.900 0.080 0.000 1.168 80 G CA 1.115 46.291 45.100 0.127 0.000 0.771 80 G HN 0.450 nan 8.290 nan 0.000 0.551 81 L N -0.119 121.115 121.223 0.019 0.000 2.046 81 L HA 0.010 4.351 4.340 0.000 0.000 0.208 81 L C 2.902 179.767 176.870 -0.007 0.000 1.077 81 L CA 0.541 55.379 54.840 -0.003 0.000 0.747 81 L CB -0.379 41.659 42.059 -0.034 0.000 0.896 81 L HN 0.185 nan 8.230 nan 0.000 0.432 82 L N -1.500 119.701 121.223 -0.036 0.000 2.093 82 L HA -0.199 4.141 4.340 0.000 0.000 0.208 82 L C 2.751 179.580 176.870 -0.069 0.000 1.085 82 L CA 0.806 55.602 54.840 -0.073 0.000 0.755 82 L CB -0.892 41.097 42.059 -0.118 0.000 0.904 82 L HN 0.335 nan 8.230 nan 0.000 0.435 83 H N 0.554 119.605 119.070 -0.031 0.000 2.289 83 H HA -0.190 4.366 4.556 0.000 0.000 0.296 83 H C 1.873 177.182 175.328 -0.032 0.000 1.091 83 H CA 1.942 57.970 56.048 -0.033 0.000 1.274 83 H CB -0.178 29.568 29.762 -0.027 0.000 1.364 83 H HN 0.369 nan 8.280 nan 0.000 0.490 84 D N 0.399 120.864 120.400 0.108 0.000 2.178 84 D HA -0.077 4.563 4.640 0.000 0.000 0.201 84 D C 1.981 178.292 176.300 0.018 0.000 0.980 84 D CA 1.031 55.058 54.000 0.045 0.000 0.842 84 D CB -0.300 40.515 40.800 0.026 0.000 0.948 84 D HN 0.342 nan 8.370 nan 0.000 0.472 85 A N 0.239 123.062 122.820 0.005 0.000 2.235 85 A HA -0.063 4.257 4.320 0.000 0.000 0.208 85 A C 0.671 178.241 177.584 -0.022 0.000 1.172 85 A CA 0.275 52.303 52.037 -0.014 0.000 0.786 85 A CB -0.073 18.911 19.000 -0.027 0.000 0.804 85 A HN 0.069 nan 8.150 nan 0.000 0.479 86 Q N -1.408 118.383 119.800 -0.015 0.000 2.494 86 Q HA -0.142 4.198 4.340 0.000 0.000 0.272 86 Q C -0.215 175.754 176.000 -0.051 0.000 1.145 86 Q CA 0.838 56.626 55.803 -0.025 0.000 0.943 86 Q CB -2.703 26.021 28.738 -0.023 0.000 1.338 86 Q HN 0.411 nan 8.270 nan 0.000 0.492 87 V N 1.479 121.353 119.914 -0.067 0.000 2.655 87 V HA -0.045 4.075 4.120 0.000 0.000 0.300 87 V C 1.710 177.719 176.094 -0.142 0.000 1.044 87 V CA 0.660 62.911 62.300 -0.082 0.000 1.095 87 V CB 0.923 32.699 31.823 -0.078 0.000 0.952 87 V HN 0.245 nan 8.190 nan 0.000 0.485 88 D N 2.322 122.622 120.400 -0.167 0.000 2.162 88 D HA 0.003 4.643 4.640 0.000 0.000 0.205 88 D C -0.286 175.564 176.300 -0.749 0.000 0.964 88 D CA 1.607 55.349 54.000 -0.430 0.000 0.847 88 D CB 0.298 40.872 40.800 -0.377 0.000 0.988 88 D HN 0.587 nan 8.370 nan 0.000 0.480 89 Y N -0.029 120.253 120.300 -0.029 0.000 2.406 89 Y HA 0.406 4.956 4.550 0.000 0.000 0.340 89 Y C -0.582 175.310 175.900 -0.013 0.000 0.975 89 Y CA -1.116 56.968 58.100 -0.027 0.000 1.056 89 Y CB 1.943 40.388 38.460 -0.025 0.000 1.210 89 Y HN -0.242 nan 8.280 nan 0.000 0.448 90 L N 4.782 126.064 121.223 0.097 0.000 2.298 90 L HA 0.563 4.903 4.340 0.000 0.000 0.284 90 L C -1.696 175.249 176.870 0.126 0.000 1.013 90 L CA -0.761 54.124 54.840 0.074 0.000 0.824 90 L CB 0.528 42.566 42.059 -0.035 0.000 1.221 90 L HN 0.511 nan 8.230 nan 0.000 0.418 91 F N 5.816 125.760 119.950 -0.011 0.000 2.371 91 F HA 0.693 5.220 4.527 0.000 0.000 0.363 91 F C 0.026 175.808 175.800 -0.030 0.000 1.122 91 F CA -0.935 57.032 58.000 -0.055 0.000 1.129 91 F CB 1.116 40.095 39.000 -0.035 0.000 1.173 91 F HN 0.616 nan 8.300 nan 0.000 0.489 92 A N 8.729 131.320 122.820 -0.382 0.000 3.105 92 A HA 0.486 4.806 4.320 0.000 0.000 0.336 92 A C -2.848 174.614 177.584 -0.203 0.000 1.042 92 A CA -1.290 50.595 52.037 -0.253 0.000 0.851 92 A CB -0.495 18.485 19.000 -0.034 0.000 1.068 92 A HN 0.465 nan 8.150 nan 0.000 0.477 93 P HA 0.301 nan 4.420 nan 0.000 0.277 93 P C 0.442 177.681 177.300 -0.101 0.000 1.240 93 P CA 0.237 63.106 63.100 -0.385 0.000 0.798 93 P CB 1.108 32.336 31.700 -0.787 0.000 0.979 94 T N -2.168 112.370 114.554 -0.026 0.000 2.824 94 T HA 0.154 4.505 4.350 0.000 0.000 0.277 94 T C 1.508 176.275 174.700 0.113 0.000 0.975 94 T CA -0.619 61.527 62.100 0.076 0.000 0.966 94 T CB -0.130 68.760 68.868 0.037 0.000 1.054 94 T HN 0.067 nan 8.240 nan 0.000 0.533 95 V N 1.284 121.345 119.914 0.245 0.000 2.392 95 V HA -0.177 3.943 4.120 0.000 0.000 0.249 95 V C 2.988 179.166 176.094 0.140 0.000 1.059 95 V CA 2.374 64.856 62.300 0.305 0.000 1.051 95 V CB -1.190 30.794 31.823 0.269 0.000 0.658 95 V HN 1.012 nan 8.190 nan 0.000 0.455 96 S N -0.404 115.347 115.700 0.084 0.000 2.402 96 S HA -0.171 4.299 4.470 0.000 0.000 0.229 96 S C 1.671 176.278 174.600 0.011 0.000 1.021 96 S CA 1.308 59.543 58.200 0.058 0.000 0.974 96 S CB -0.307 62.918 63.200 0.042 0.000 0.800 96 S HN 0.664 nan 8.310 nan 0.000 0.484 97 D N 0.753 121.131 120.400 -0.037 0.000 2.194 97 D HA 0.039 4.679 4.640 0.000 0.000 0.204 97 D C 1.753 177.962 176.300 -0.151 0.000 0.964 97 D CA 0.773 54.736 54.000 -0.062 0.000 0.846 97 D CB -0.070 40.699 40.800 -0.052 0.000 0.962 97 D HN 0.299 nan 8.370 nan 0.000 0.490 98 M N -0.202 119.187 119.600 -0.352 0.000 2.287 98 M HA -0.057 4.423 4.480 0.000 0.000 0.266 98 M C 0.158 176.135 176.300 -0.538 0.000 1.079 98 M CA 1.003 55.915 55.300 -0.648 0.000 1.146 98 M CB -0.104 31.648 32.600 -1.414 0.000 1.374 98 M HN -0.063 nan 8.290 nan 0.000 0.435 99 Y N 0.204 120.501 120.300 -0.005 0.000 2.658 99 Y HA 0.313 4.863 4.550 0.000 0.000 0.362 99 Y C -1.577 174.342 175.900 0.031 0.000 1.017 99 Y CA -3.017 55.104 58.100 0.035 0.000 1.134 99 Y CB -0.394 38.114 38.460 0.081 0.000 1.144 99 Y HN 0.142 nan 8.280 nan 0.000 0.655 100 P HA -0.067 nan 4.420 nan 0.000 0.226 100 P C -0.033 177.319 177.300 0.087 0.000 1.153 100 P CA 1.045 64.197 63.100 0.086 0.000 0.777 100 P CB 0.798 32.529 31.700 0.052 0.000 0.794 101 R N -0.942 119.620 120.500 0.103 0.000 2.808 101 R HA 0.518 4.858 4.340 0.000 0.000 0.272 101 R C -2.742 173.603 176.300 0.075 0.000 0.995 101 R CA -2.327 53.817 56.100 0.073 0.000 0.917 101 R CB 0.558 30.890 30.300 0.053 0.000 1.217 101 R HN -0.187 nan 8.270 nan 0.000 0.471 102 P HA 0.013 nan 4.420 nan 0.000 0.264 102 P C -0.481 176.809 177.300 -0.016 0.000 1.193 102 P CA 0.289 63.387 63.100 -0.003 0.000 0.763 102 P CB 0.492 32.188 31.700 -0.008 0.000 0.810 103 M N 3.132 122.685 119.600 -0.077 0.000 2.238 103 M HA -0.004 4.476 4.480 0.000 0.000 0.350 103 M C 1.161 177.435 176.300 -0.043 0.000 1.321 103 M CA 1.103 56.365 55.300 -0.064 0.000 1.097 103 M CB 0.361 32.866 32.600 -0.158 0.000 1.713 103 M HN 0.480 nan 8.290 nan 0.000 0.455 104 Q N 0.669 120.460 119.800 -0.014 0.000 2.281 104 Q HA 0.128 4.469 4.340 0.000 0.000 0.215 104 Q C -0.184 175.813 176.000 -0.006 0.000 0.867 104 Q CA 0.367 56.164 55.803 -0.010 0.000 0.940 104 Q CB 0.657 29.395 28.738 -0.000 0.000 1.111 104 Q HN 0.671 nan 8.270 nan 0.000 0.513 105 T N 0.748 115.302 114.554 -0.001 0.000 2.875 105 T HA 0.440 4.791 4.350 0.000 0.000 0.284 105 T C -0.853 173.848 174.700 0.001 0.000 0.995 105 T CA -0.377 61.727 62.100 0.007 0.000 1.060 105 T CB 2.306 71.187 68.868 0.022 0.000 0.967 105 T HN -0.102 nan 8.240 nan 0.000 0.476 106 V N 3.477 123.393 119.914 0.003 0.000 2.709 106 V HA 0.672 4.792 4.120 0.000 0.000 0.308 106 V C -1.147 174.953 176.094 0.009 0.000 1.062 106 V CA -0.598 61.703 62.300 0.002 0.000 0.901 106 V CB 1.965 33.786 31.823 -0.005 0.000 1.003 106 V HN 0.739 nan 8.190 nan 0.000 0.425 107 V N 5.551 125.472 119.914 0.012 0.000 2.459 107 V HA 0.688 4.808 4.120 0.000 0.000 0.295 107 V C -0.629 175.469 176.094 0.008 0.000 1.029 107 V CA -0.365 61.942 62.300 0.012 0.000 0.874 107 V CB 1.724 33.557 31.823 0.016 0.000 0.985 107 V HN 0.957 nan 8.190 nan 0.000 0.438 108 D N 2.380 122.784 120.400 0.007 0.000 2.596 108 D HA 0.556 5.196 4.640 0.000 0.000 0.234 108 D C -1.218 175.082 176.300 -0.001 0.000 1.181 108 D CA -0.331 53.675 54.000 0.009 0.000 0.856 108 D CB 2.795 43.602 40.800 0.012 0.000 1.498 108 D HN 0.235 nan 8.370 nan 0.000 0.446 109 V N 4.185 124.095 119.914 -0.007 0.000 2.320 109 V HA 0.235 4.355 4.120 0.000 0.000 0.257 109 V C -1.685 174.395 176.094 -0.024 0.000 0.996 109 V CA -1.118 61.166 62.300 -0.026 0.000 0.928 109 V CB 1.077 32.866 31.823 -0.057 0.000 1.169 109 V HN 0.436 nan 8.190 nan 0.000 0.475 110 P HA -0.083 nan 4.420 nan 0.000 0.216 110 P C -1.300 175.994 177.300 -0.009 0.000 1.150 110 P CA 1.550 64.650 63.100 0.001 0.000 0.843 110 P CB -0.749 30.954 31.700 0.005 0.000 0.787 111 P HA -0.046 nan 4.420 nan 0.000 0.221 111 P C 1.485 178.762 177.300 -0.040 0.000 1.150 111 P CA 1.178 64.264 63.100 -0.023 0.000 0.800 111 P CB -0.329 31.358 31.700 -0.022 0.000 0.787 112 L N -1.516 119.668 121.223 -0.066 0.000 2.298 112 L HA 0.201 4.541 4.340 0.000 0.000 0.209 112 L C 2.585 179.365 176.870 -0.150 0.000 1.084 112 L CA 1.200 55.973 54.840 -0.113 0.000 0.816 112 L CB -1.125 40.842 42.059 -0.152 0.000 0.967 112 L HN -0.014 nan 8.230 nan 0.000 0.460 113 G N -0.503 108.234 108.800 -0.104 0.000 2.623 113 G HA2 -0.145 3.815 3.960 0.000 0.000 0.214 113 G HA3 -0.145 3.815 3.960 0.000 0.000 0.214 113 G C 1.177 176.135 174.900 0.096 0.000 1.138 113 G CA 0.106 45.181 45.100 -0.042 0.000 0.794 113 G HN 0.252 nan 8.290 nan 0.000 0.535 114 N N 0.308 119.035 118.700 0.043 0.000 2.412 114 N HA 0.063 4.803 4.740 0.000 0.000 0.184 114 N C 0.781 176.317 175.510 0.044 0.000 1.101 114 N CA 0.290 53.374 53.050 0.057 0.000 0.881 114 N CB 0.265 38.772 38.487 0.034 0.000 0.969 114 N HN 0.294 nan 8.380 nan 0.000 0.459 115 Q N 0.344 120.157 119.800 0.022 0.000 2.256 115 Q HA 0.283 4.623 4.340 0.000 0.000 0.232 115 Q C 1.593 177.608 176.000 0.026 0.000 0.965 115 Q CA -0.563 55.248 55.803 0.013 0.000 0.908 115 Q CB 1.834 30.565 28.738 -0.011 0.000 1.209 115 Q HN 0.005 nan 8.270 nan 0.000 0.489 116 I N -0.831 119.751 120.570 0.021 0.000 4.907 116 I HA -0.551 3.619 4.170 0.000 0.000 0.038 116 I C 1.705 177.818 176.117 -0.006 0.000 0.635 116 I CA 1.672 62.981 61.300 0.016 0.000 0.207 116 I CB -1.031 36.976 38.000 0.012 0.000 0.320 116 I HN 0.774 nan 8.210 nan 0.000 0.150 117 E N 1.453 121.631 120.200 -0.038 0.000 2.204 117 E HA -0.144 4.206 4.350 0.000 0.000 0.195 117 E C 1.942 178.489 176.600 -0.088 0.000 0.990 117 E CA 1.499 57.756 56.400 -0.239 0.000 0.821 117 E CB -0.293 29.223 29.700 -0.307 0.000 0.750 117 E HN 0.725 nan 8.360 nan 0.000 0.477 118 G N 0.447 109.336 108.800 0.147 0.000 2.471 118 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 118 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 118 G C 1.134 176.074 174.900 0.067 0.000 1.125 118 G CA 0.632 45.831 45.100 0.166 0.000 0.775 118 G HN 0.341 nan 8.290 nan 0.000 0.548 119 E N 0.498 120.724 120.200 0.042 0.000 2.107 119 E HA 0.079 4.429 4.350 0.000 0.000 0.191 119 E C 2.770 179.391 176.600 0.035 0.000 0.982 119 E CA 0.765 57.187 56.400 0.037 0.000 0.809 119 E CB -0.090 29.631 29.700 0.037 0.000 0.756 119 E HN 0.400 nan 8.360 nan 0.000 0.459 120 A N 1.175 124.010 122.820 0.025 0.000 2.021 120 A HA 0.020 4.340 4.320 0.000 0.000 0.216 120 A C 1.126 178.730 177.584 0.035 0.000 1.163 120 A CA 0.405 52.481 52.037 0.065 0.000 0.676 120 A CB 0.125 19.229 19.000 0.174 0.000 0.818 120 A HN -0.016 nan 8.150 nan 0.000 0.453 121 R N 0.336 120.816 120.500 -0.034 0.000 2.494 121 R HA 0.294 4.634 4.340 0.000 0.000 0.284 121 R C -3.039 173.255 176.300 -0.009 0.000 1.525 121 R CA -1.859 54.208 56.100 -0.054 0.000 1.460 121 R CB 0.839 31.010 30.300 -0.215 0.000 1.134 121 R HN 0.130 nan 8.270 nan 0.000 0.592 122 P HA 0.018 nan 4.420 nan 0.000 0.267 122 P C 0.893 178.211 177.300 0.030 0.000 1.205 122 P CA 0.827 63.945 63.100 0.031 0.000 0.765 122 P CB 0.968 32.684 31.700 0.027 0.000 0.828 123 G N 2.253 111.076 108.800 0.038 0.000 2.205 123 G HA2 -0.370 3.590 3.960 0.000 0.000 0.261 123 G HA3 -0.370 3.590 3.960 0.000 0.000 0.261 123 G C 1.143 176.037 174.900 -0.011 0.000 0.980 123 G CA 0.767 45.879 45.100 0.021 0.000 0.632 123 G HN 0.659 nan 8.290 nan 0.000 0.533 124 H N -0.154 118.823 119.070 -0.154 0.000 2.352 124 H HA 0.073 4.629 4.556 0.000 0.000 0.299 124 H C 2.209 177.311 175.328 -0.376 0.000 1.097 124 H CA 2.360 58.207 56.048 -0.336 0.000 1.311 124 H CB -0.383 29.048 29.762 -0.552 0.000 1.377 124 H HN 0.500 nan 8.280 nan 0.000 0.504 125 F N -0.321 119.540 119.950 -0.148 0.000 2.456 125 F HA 0.108 4.635 4.527 0.000 0.000 0.298 125 F C 2.639 178.347 175.800 -0.154 0.000 1.104 125 F CA 0.474 58.353 58.000 -0.201 0.000 1.435 125 F CB -0.165 38.776 39.000 -0.098 0.000 1.078 125 F HN 0.333 nan 8.300 nan 0.000 0.546 126 A N 0.420 123.255 122.820 0.025 0.000 1.930 126 A HA -0.045 4.275 4.320 0.000 0.000 0.217 126 A C 2.542 180.101 177.584 -0.041 0.000 1.175 126 A CA 1.641 53.678 52.037 -0.000 0.000 0.627 126 A CB -1.499 17.503 19.000 0.003 0.000 0.815 126 A HN 0.383 nan 8.150 nan 0.000 0.443 127 G N -0.335 108.406 108.800 -0.099 0.000 2.446 127 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 127 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 127 G C 1.522 176.364 174.900 -0.097 0.000 1.168 127 G CA 1.424 46.464 45.100 -0.101 0.000 0.771 127 G HN 0.327 nan 8.290 nan 0.000 0.551 128 V N 1.509 121.303 119.914 -0.199 0.000 2.307 128 V HA -0.096 4.024 4.120 0.000 0.000 0.245 128 V C 3.340 179.413 176.094 -0.035 0.000 1.045 128 V CA 2.018 64.244 62.300 -0.124 0.000 1.024 128 V CB -0.961 30.781 31.823 -0.135 0.000 0.651 128 V HN 0.483 nan 8.190 nan 0.000 0.449 129 A N -0.157 122.652 122.820 -0.017 0.000 1.908 129 A HA -0.241 4.079 4.320 0.000 0.000 0.218 129 A C 2.393 179.969 177.584 -0.014 0.000 1.181 129 A CA 2.628 54.652 52.037 -0.022 0.000 0.627 129 A CB -0.996 18.000 19.000 -0.006 0.000 0.818 129 A HN 0.522 nan 8.150 nan 0.000 0.445 130 T N -0.967 113.592 114.554 0.009 0.000 2.674 130 T HA -0.121 4.229 4.350 0.000 0.000 0.265 130 T C 1.855 176.603 174.700 0.081 0.000 1.039 130 T CA 1.521 63.646 62.100 0.042 0.000 1.150 130 T CB -0.538 68.356 68.868 0.042 0.000 0.864 130 T HN 0.176 nan 8.240 nan 0.000 0.427 131 V N 1.198 121.180 119.914 0.112 0.000 2.548 131 V HA -0.094 4.026 4.120 0.000 0.000 0.249 131 V C 2.423 178.558 176.094 0.069 0.000 1.055 131 V CA 1.258 63.663 62.300 0.176 0.000 1.065 131 V CB -0.334 31.654 31.823 0.275 0.000 0.681 131 V HN 0.326 nan 8.190 nan 0.000 0.462 132 V N -0.457 119.437 119.914 -0.033 0.000 2.379 132 V HA -0.179 3.942 4.120 0.000 0.000 0.245 132 V C 2.640 178.491 176.094 -0.405 0.000 1.044 132 V CA 2.221 64.374 62.300 -0.244 0.000 1.036 132 V CB -0.529 31.118 31.823 -0.293 0.000 0.664 132 V HN 0.580 nan 8.190 nan 0.000 0.453 133 S N -0.478 115.116 115.700 -0.177 0.000 2.359 133 S HA -0.285 4.186 4.470 0.000 0.000 0.224 133 S C 2.035 176.659 174.600 0.039 0.000 1.035 133 S CA 2.069 60.252 58.200 -0.028 0.000 1.018 133 S CB -0.305 62.914 63.200 0.032 0.000 0.876 133 S HN 0.584 nan 8.310 nan 0.000 0.448 134 K N 0.852 121.277 120.400 0.042 0.000 2.057 134 K HA -0.016 4.304 4.320 0.000 0.000 0.207 134 K C 2.003 178.634 176.600 0.051 0.000 1.049 134 K CA 1.046 57.370 56.287 0.062 0.000 0.931 134 K CB -0.239 32.315 32.500 0.089 0.000 0.714 134 K HN 0.264 nan 8.250 nan 0.000 0.440 135 L N 0.172 121.435 121.223 0.066 0.000 2.083 135 L HA -0.168 4.173 4.340 0.000 0.000 0.209 135 L C 2.253 179.204 176.870 0.134 0.000 1.083 135 L CA 0.868 55.773 54.840 0.109 0.000 0.752 135 L CB -0.375 41.866 42.059 0.303 0.000 0.899 135 L HN 0.153 nan 8.230 nan 0.000 0.433 136 F N 0.243 120.257 119.950 0.106 0.000 2.186 136 F HA -0.151 4.376 4.527 0.000 0.000 0.299 136 F C 2.466 178.238 175.800 -0.046 0.000 1.090 136 F CA 0.745 58.777 58.000 0.053 0.000 1.307 136 F CB -1.085 37.989 39.000 0.124 0.000 1.019 136 F HN 0.154 nan 8.300 nan 0.000 0.489 137 N N 0.556 119.352 118.700 0.160 0.000 2.120 137 N HA -0.150 4.590 4.740 0.000 0.000 0.188 137 N C 2.121 177.602 175.510 -0.048 0.000 1.024 137 N CA 1.184 54.259 53.050 0.042 0.000 0.852 137 N CB -0.496 38.014 38.487 0.038 0.000 1.003 137 N HN 0.256 nan 8.380 nan 0.000 0.424 138 I N 0.100 120.615 120.570 -0.092 0.000 2.163 138 I HA -0.183 3.987 4.170 0.000 0.000 0.240 138 I C 1.961 177.900 176.117 -0.296 0.000 1.081 138 I CA 0.804 61.979 61.300 -0.208 0.000 1.353 138 I CB -0.058 37.778 38.000 -0.274 0.000 1.054 138 I HN -0.093 nan 8.210 nan 0.000 0.407 139 V N 0.391 120.099 119.914 -0.342 0.000 2.649 139 V HA 0.073 4.193 4.120 0.000 0.000 0.248 139 V C 1.481 177.402 176.094 -0.288 0.000 1.054 139 V CA 0.983 63.017 62.300 -0.445 0.000 1.073 139 V CB -1.094 30.251 31.823 -0.798 0.000 0.699 139 V HN 0.673 nan 8.190 nan 0.000 0.463 140 G N 2.436 111.127 108.800 -0.181 0.000 2.372 140 G HA2 -0.199 3.761 3.960 0.000 0.000 0.297 140 G HA3 -0.199 3.761 3.960 0.000 0.000 0.297 140 G C -1.559 173.263 174.900 -0.130 0.000 1.005 140 G CA 0.240 45.263 45.100 -0.127 0.000 1.173 140 G HN 0.502 nan 8.290 nan 0.000 0.511 141 P HA 0.315 nan 4.420 nan 0.000 0.278 141 P C 0.387 177.644 177.300 -0.072 0.000 1.258 141 P CA -0.500 62.555 63.100 -0.074 0.000 0.811 141 P CB 1.229 32.939 31.700 0.018 0.000 1.063 142 D N -0.366 120.017 120.400 -0.028 0.000 2.213 142 D HA 0.117 4.758 4.640 0.000 0.000 0.205 142 D C 0.562 176.835 176.300 -0.045 0.000 0.961 142 D CA 1.046 55.026 54.000 -0.034 0.000 0.853 142 D CB 0.437 41.234 40.800 -0.005 0.000 0.967 142 D HN 0.463 nan 8.370 nan 0.000 0.496 143 A N 0.117 122.936 122.820 -0.001 0.000 2.549 143 A HA 0.687 5.007 4.320 0.000 0.000 0.297 143 A C -1.487 176.087 177.584 -0.017 0.000 1.061 143 A CA -0.447 51.551 52.037 -0.065 0.000 0.690 143 A CB 2.150 21.117 19.000 -0.054 0.000 1.287 143 A HN 0.077 nan 8.150 nan 0.000 0.402 144 A N 0.540 123.247 122.820 -0.189 0.000 2.435 144 A HA 0.799 5.119 4.320 0.000 0.000 0.304 144 A C -1.780 175.564 177.584 -0.400 0.000 1.064 144 A CA -0.399 51.594 52.037 -0.074 0.000 0.727 144 A CB 0.917 20.060 19.000 0.238 0.000 1.284 144 A HN 0.882 nan 8.150 nan 0.000 0.415 145 Y N 0.369 120.514 120.300 -0.257 0.000 2.341 145 Y HA 0.674 5.224 4.550 0.000 0.000 0.338 145 Y C -0.796 174.828 175.900 -0.461 0.000 0.965 145 Y CA -0.465 57.518 58.100 -0.195 0.000 1.108 145 Y CB 1.682 40.067 38.460 -0.125 0.000 1.180 145 Y HN 0.552 nan 8.280 nan 0.000 0.458 146 F N 0.593 120.598 119.950 0.092 0.000 2.565 146 F HA 0.660 5.187 4.527 0.000 0.000 0.313 146 F C 0.635 176.479 175.800 0.073 0.000 1.091 146 F CA -1.323 56.718 58.000 0.067 0.000 0.915 146 F CB 2.012 41.028 39.000 0.026 0.000 1.208 146 F HN 0.581 nan 8.300 nan 0.000 0.453 147 G N 1.025 109.972 108.800 0.245 0.000 2.403 147 G HA2 0.243 4.204 3.960 0.000 0.000 0.259 147 G HA3 0.243 4.204 3.960 0.000 0.000 0.259 147 G C 0.291 175.291 174.900 0.167 0.000 1.244 147 G CA -0.340 44.865 45.100 0.175 0.000 0.849 147 G HN 0.859 nan 8.290 nan 0.000 0.532 148 E N 0.963 121.252 120.200 0.149 0.000 2.478 148 E HA -0.088 4.262 4.350 0.000 0.000 0.198 148 E C 2.111 178.844 176.600 0.222 0.000 1.046 148 E CA 0.112 56.617 56.400 0.175 0.000 0.870 148 E CB 0.235 30.060 29.700 0.207 0.000 0.818 148 E HN 0.604 nan 8.360 nan 0.000 0.527 149 K N 1.332 121.833 120.400 0.167 0.000 2.097 149 K HA -0.133 4.187 4.320 0.000 0.000 0.206 149 K C 0.082 176.793 176.600 0.184 0.000 1.049 149 K CA 0.983 57.362 56.287 0.153 0.000 0.933 149 K CB 0.126 32.688 32.500 0.104 0.000 0.717 149 K HN 0.042 nan 8.250 nan 0.000 0.442 150 D N 0.994 121.507 120.400 0.188 0.000 2.631 150 D HA -0.006 4.634 4.640 0.000 0.000 0.227 150 D C 0.469 176.870 176.300 0.168 0.000 1.146 150 D CA -0.107 54.012 54.000 0.198 0.000 1.009 150 D CB 0.080 41.008 40.800 0.212 0.000 1.057 150 D HN 0.107 nan 8.370 nan 0.000 0.509 151 F N 1.889 121.868 119.950 0.050 0.000 2.075 151 F HA -0.225 4.302 4.527 0.000 0.000 0.297 151 F C 2.563 178.335 175.800 -0.047 0.000 1.113 151 F CA 1.632 59.636 58.000 0.006 0.000 1.218 151 F CB 0.196 39.195 39.000 -0.001 0.000 0.984 151 F HN 0.161 nan 8.300 nan 0.000 0.472 152 Q N 0.180 120.054 119.800 0.124 0.000 2.096 152 Q HA -0.337 4.003 4.340 0.000 0.000 0.204 152 Q C 2.335 178.133 176.000 -0.337 0.000 0.982 152 Q CA 2.133 57.861 55.803 -0.125 0.000 0.850 152 Q CB -0.458 28.186 28.738 -0.156 0.000 0.901 152 Q HN 0.699 nan 8.270 nan 0.000 0.422 153 Q N -0.154 119.546 119.800 -0.166 0.000 2.096 153 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 153 Q C 2.103 177.954 176.000 -0.249 0.000 0.982 153 Q CA 1.544 57.278 55.803 -0.114 0.000 0.850 153 Q CB -0.213 28.641 28.738 0.193 0.000 0.901 153 Q HN 0.468 nan 8.270 nan 0.000 0.422 154 L N 0.280 121.344 121.223 -0.265 0.000 2.046 154 L HA -0.136 4.204 4.340 0.000 0.000 0.208 154 L C 2.236 178.872 176.870 -0.389 0.000 1.077 154 L CA 1.443 56.068 54.840 -0.358 0.000 0.747 154 L CB -0.648 41.214 42.059 -0.328 0.000 0.896 154 L HN 0.169 nan 8.230 nan 0.000 0.432 155 V N -0.236 119.420 119.914 -0.430 0.000 2.343 155 V HA -0.318 3.802 4.120 0.000 0.000 0.247 155 V C 2.513 178.447 176.094 -0.268 0.000 1.051 155 V CA 2.187 64.281 62.300 -0.344 0.000 1.036 155 V CB -0.523 31.120 31.823 -0.300 0.000 0.654 155 V HN 0.414 nan 8.190 nan 0.000 0.451 156 I N -0.419 119.970 120.570 -0.301 0.000 2.179 156 I HA -0.238 3.932 4.170 0.000 0.000 0.242 156 I C 2.298 178.288 176.117 -0.212 0.000 1.088 156 I CA 1.787 62.931 61.300 -0.259 0.000 1.357 156 I CB -0.302 37.496 38.000 -0.337 0.000 1.051 156 I HN 0.220 nan 8.210 nan 0.000 0.409 157 I N 0.353 120.761 120.570 -0.271 0.000 2.286 157 I HA -0.281 3.889 4.170 0.000 0.000 0.248 157 I C 2.714 178.726 176.117 -0.175 0.000 1.115 157 I CA 1.339 62.478 61.300 -0.268 0.000 1.392 157 I CB -0.423 37.246 38.000 -0.551 0.000 1.065 157 I HN 0.176 nan 8.210 nan 0.000 0.418 158 R N 0.268 120.648 120.500 -0.199 0.000 2.081 158 R HA -0.194 4.146 4.340 0.000 0.000 0.235 158 R C 2.445 178.690 176.300 -0.090 0.000 1.131 158 R CA 1.323 57.345 56.100 -0.130 0.000 0.960 158 R CB -0.382 29.831 30.300 -0.145 0.000 0.856 158 R HN 0.162 nan 8.270 nan 0.000 0.436 159 R N 1.255 121.693 120.500 -0.104 0.000 2.081 159 R HA -0.067 4.273 4.340 0.000 0.000 0.235 159 R C 2.176 178.447 176.300 -0.049 0.000 1.131 159 R CA 1.589 57.644 56.100 -0.075 0.000 0.960 159 R CB -0.465 29.783 30.300 -0.086 0.000 0.856 159 R HN 0.188 nan 8.270 nan 0.000 0.436 160 M N -0.459 119.111 119.600 -0.049 0.000 2.108 160 M HA -0.164 4.316 4.480 0.000 0.000 0.261 160 M C 1.589 177.902 176.300 0.023 0.000 1.066 160 M CA 1.764 57.056 55.300 -0.014 0.000 1.107 160 M CB 0.016 32.607 32.600 -0.016 0.000 1.356 160 M HN 0.120 nan 8.290 nan 0.000 0.406 161 V N 0.737 120.671 119.914 0.033 0.000 2.307 161 V HA -0.271 3.849 4.120 0.000 0.000 0.245 161 V C 2.060 178.160 176.094 0.010 0.000 1.045 161 V CA 2.306 64.637 62.300 0.051 0.000 1.024 161 V CB -0.851 31.000 31.823 0.045 0.000 0.651 161 V HN 0.538 nan 8.190 nan 0.000 0.449 162 D N 0.053 120.446 120.400 -0.011 0.000 2.084 162 D HA -0.180 4.461 4.640 0.000 0.000 0.196 162 D C 1.865 178.160 176.300 -0.010 0.000 0.985 162 D CA 1.420 55.410 54.000 -0.016 0.000 0.826 162 D CB -0.254 40.531 40.800 -0.026 0.000 0.978 162 D HN 0.349 nan 8.370 nan 0.000 0.456 163 D N -0.662 119.733 120.400 -0.010 0.000 2.133 163 D HA -0.144 4.496 4.640 0.000 0.000 0.195 163 D C 1.649 177.951 176.300 0.003 0.000 0.997 163 D CA 0.941 54.938 54.000 -0.006 0.000 0.840 163 D CB -0.111 40.684 40.800 -0.008 0.000 0.947 163 D HN 0.295 nan 8.370 nan 0.000 0.452 164 M N -0.755 118.853 119.600 0.013 0.000 2.431 164 M HA 0.332 4.812 4.480 0.000 0.000 0.237 164 M C 0.697 177.008 176.300 0.019 0.000 1.130 164 M CA -0.214 55.098 55.300 0.021 0.000 1.002 164 M CB -0.470 32.153 32.600 0.039 0.000 1.524 164 M HN -0.002 nan 8.290 nan 0.000 0.482 165 A N 1.393 124.219 122.820 0.009 0.000 2.745 165 A HA -0.199 4.121 4.320 0.000 0.000 0.296 165 A C 0.295 177.880 177.584 0.002 0.000 1.500 165 A CA 0.378 52.415 52.037 0.001 0.000 0.766 165 A CB -2.633 16.366 19.000 -0.002 0.000 1.030 165 A HN 0.543 nan 8.150 nan 0.000 0.489 166 I N 1.037 121.616 120.570 0.014 0.000 2.533 166 I HA 0.173 4.343 4.170 0.000 0.000 0.284 166 I C -1.312 174.779 176.117 -0.044 0.000 1.109 166 I CA -1.406 59.901 61.300 0.012 0.000 1.412 166 I CB 0.844 38.888 38.000 0.074 0.000 1.396 166 I HN 0.214 nan 8.210 nan 0.000 0.543 167 P HA 0.202 nan 4.420 nan 0.000 0.214 167 P C -0.832 176.395 177.300 -0.122 0.000 1.826 167 P CA 0.031 63.087 63.100 -0.073 0.000 0.977 167 P CB 0.043 31.711 31.700 -0.054 0.000 1.930 168 V N 1.727 121.537 119.914 -0.173 0.000 2.638 168 V HA 0.368 4.488 4.120 0.000 0.000 0.306 168 V C 0.542 176.529 176.094 -0.178 0.000 1.052 168 V CA -1.021 61.133 62.300 -0.243 0.000 0.885 168 V CB 2.730 34.232 31.823 -0.536 0.000 0.999 168 V HN 0.218 nan 8.190 nan 0.000 0.424 169 R N 4.348 124.762 120.500 -0.143 0.000 2.347 169 R HA 0.398 4.738 4.340 0.000 0.000 0.304 169 R C -0.875 175.335 176.300 -0.151 0.000 1.072 169 R CA -0.413 55.615 56.100 -0.121 0.000 0.980 169 R CB 0.437 30.680 30.300 -0.095 0.000 0.986 169 R HN 0.553 nan 8.270 nan 0.000 0.448 170 I N 6.013 126.520 120.570 -0.106 0.000 2.315 170 I HA 0.197 4.367 4.170 0.000 0.000 0.291 170 I C -0.255 175.805 176.117 -0.094 0.000 1.006 170 I CA -0.578 60.690 61.300 -0.054 0.000 1.265 170 I CB 1.468 39.463 38.000 -0.008 0.000 1.387 170 I HN 0.362 nan 8.210 nan 0.000 0.475 171 V N 5.686 125.497 119.914 -0.173 0.000 2.384 171 V HA 0.564 4.684 4.120 0.000 0.000 0.287 171 V C 0.705 176.814 176.094 0.025 0.000 1.020 171 V CA -0.714 61.499 62.300 -0.145 0.000 0.850 171 V CB 1.601 33.229 31.823 -0.324 0.000 0.987 171 V HN 0.895 nan 8.190 nan 0.000 0.436 172 G N 3.569 112.400 108.800 0.051 0.000 2.353 172 G HA2 0.533 4.494 3.960 0.000 0.000 0.284 172 G HA3 0.533 4.494 3.960 0.000 0.000 0.284 172 G C -0.761 174.206 174.900 0.113 0.000 1.172 172 G CA -0.251 44.902 45.100 0.087 0.000 0.854 172 G HN 0.547 nan 8.290 nan 0.000 0.485 173 V N 2.477 122.474 119.914 0.137 0.000 2.448 173 V HA 0.260 4.380 4.120 0.000 0.000 0.295 173 V C 0.453 176.613 176.094 0.111 0.000 1.025 173 V CA -0.929 61.449 62.300 0.129 0.000 0.859 173 V CB 1.617 33.526 31.823 0.143 0.000 0.988 173 V HN 0.932 nan 8.190 nan 0.000 0.431 174 E N 2.291 122.547 120.200 0.094 0.000 2.502 174 E HA 0.002 4.353 4.350 0.000 0.000 0.261 174 E C -0.099 176.548 176.600 0.079 0.000 0.974 174 E CA -0.084 56.367 56.400 0.085 0.000 0.936 174 E CB 0.547 30.287 29.700 0.066 0.000 0.926 174 E HN 0.751 nan 8.360 nan 0.000 0.459 175 T N 3.379 117.980 114.554 0.079 0.000 2.822 175 T HA 0.036 4.387 4.350 0.000 0.000 0.288 175 T C -0.240 174.484 174.700 0.040 0.000 0.991 175 T CA -0.305 61.832 62.100 0.062 0.000 1.176 175 T CB 0.261 69.164 68.868 0.058 0.000 0.951 175 T HN 0.197 nan 8.240 nan 0.000 0.526 176 V N 6.088 126.021 119.914 0.032 0.000 2.509 176 V HA 0.430 4.551 4.120 0.000 0.000 0.284 176 V C 0.600 176.687 176.094 -0.011 0.000 1.047 176 V CA -0.549 61.762 62.300 0.019 0.000 0.952 176 V CB 1.140 32.985 31.823 0.036 0.000 0.988 176 V HN 0.738 nan 8.190 nan 0.000 0.469 177 R N 2.571 123.066 120.500 -0.008 0.000 2.803 177 R HA 0.531 4.872 4.340 0.000 0.000 0.276 177 R C -0.534 175.755 176.300 -0.017 0.000 0.978 177 R CA -0.864 55.224 56.100 -0.018 0.000 0.939 177 R CB 2.349 32.645 30.300 -0.006 0.000 1.179 177 R HN 0.716 nan 8.270 nan 0.000 0.472 178 E N 0.812 120.997 120.200 -0.025 0.000 2.376 178 E HA -0.046 4.304 4.350 0.000 0.000 0.254 178 E C 0.246 176.842 176.600 -0.006 0.000 1.213 178 E CA -0.098 56.292 56.400 -0.016 0.000 0.945 178 E CB 0.603 30.290 29.700 -0.022 0.000 1.057 178 E HN 0.624 nan 8.360 nan 0.000 0.479 179 D N 0.213 120.612 120.400 -0.001 0.000 2.182 179 D HA -0.215 4.425 4.640 0.000 0.000 0.201 179 D C 0.938 177.240 176.300 0.004 0.000 0.986 179 D CA 1.233 55.235 54.000 0.003 0.000 0.847 179 D CB -0.134 40.668 40.800 0.004 0.000 0.942 179 D HN 0.428 nan 8.370 nan 0.000 0.467 180 D N -1.275 119.128 120.400 0.004 0.000 2.325 180 D HA 0.166 4.806 4.640 0.000 0.000 0.225 180 D C 1.687 177.993 176.300 0.009 0.000 1.096 180 D CA 0.386 54.390 54.000 0.007 0.000 0.844 180 D CB -0.013 40.791 40.800 0.008 0.000 0.925 180 D HN 0.400 nan 8.370 nan 0.000 0.513 181 G N 0.146 108.949 108.800 0.005 0.000 2.213 181 G HA2 -0.273 3.687 3.960 0.000 0.000 0.236 181 G HA3 -0.273 3.687 3.960 0.000 0.000 0.236 181 G C 0.011 174.912 174.900 0.001 0.000 0.991 181 G CA 0.056 45.159 45.100 0.005 0.000 0.629 181 G HN 0.452 nan 8.290 nan 0.000 0.517 182 L N 2.264 123.485 121.223 -0.004 0.000 2.513 182 L HA 0.634 4.974 4.340 0.000 0.000 0.272 182 L C 1.154 178.006 176.870 -0.030 0.000 1.187 182 L CA 0.429 55.262 54.840 -0.012 0.000 0.895 182 L CB 0.274 42.324 42.059 -0.016 0.000 1.147 182 L HN 0.959 nan 8.230 nan 0.000 0.483 183 A N 5.089 127.892 122.820 -0.028 0.000 2.546 183 A HA 0.130 4.451 4.320 0.000 0.000 0.243 183 A C 0.491 178.005 177.584 -0.118 0.000 1.063 183 A CA -0.304 51.703 52.037 -0.049 0.000 0.757 183 A CB -0.513 18.476 19.000 -0.019 0.000 0.991 183 A HN 0.888 nan 8.150 nan 0.000 0.503 184 C N 2.340 121.525 119.300 -0.190 0.000 2.642 184 C HA 0.496 4.956 4.460 0.000 0.000 0.420 184 C C 1.119 175.725 174.990 -0.639 0.000 1.349 184 C CA 0.475 59.246 59.018 -0.412 0.000 1.821 184 C CB -0.831 26.633 27.740 -0.460 0.000 2.637 184 C HN 0.938 nan 8.230 nan 0.000 0.605 185 S N 1.470 116.813 115.700 -0.595 0.000 2.548 185 S HA 0.262 4.732 4.470 0.000 0.000 0.278 185 S C 0.530 175.083 174.600 -0.078 0.000 1.150 185 S CA -0.510 57.505 58.200 -0.307 0.000 0.907 185 S CB 1.458 64.597 63.200 -0.103 0.000 1.108 185 S HN 0.751 nan 8.310 nan 0.000 0.459 186 S N 3.075 118.898 115.700 0.205 0.000 2.400 186 S HA -0.072 4.398 4.470 0.000 0.000 0.232 186 S C 1.718 176.198 174.600 -0.199 0.000 1.025 186 S CA 0.955 59.270 58.200 0.191 0.000 0.993 186 S CB -0.217 63.137 63.200 0.256 0.000 0.808 186 S HN 0.704 nan 8.310 nan 0.000 0.478 187 R N 1.387 121.709 120.500 -0.298 0.000 2.285 187 R HA 0.088 4.428 4.340 0.000 0.000 0.213 187 R C 1.308 177.356 176.300 -0.419 0.000 1.068 187 R CA 0.501 56.233 56.100 -0.614 0.000 1.004 187 R CB -0.307 29.789 30.300 -0.341 0.000 0.873 187 R HN 0.317 nan 8.270 nan 0.000 0.467 188 N N 0.599 119.183 118.700 -0.195 0.000 2.348 188 N HA -0.137 4.603 4.740 0.000 0.000 0.185 188 N C 1.634 177.097 175.510 -0.079 0.000 1.019 188 N CA 0.676 53.666 53.050 -0.100 0.000 0.880 188 N CB -0.207 38.240 38.487 -0.067 0.000 0.965 188 N HN 0.042 nan 8.380 nan 0.000 0.437 189 V N 0.478 120.313 119.914 -0.131 0.000 2.720 189 V HA -0.216 3.905 4.120 0.000 0.000 0.256 189 V C 1.300 177.394 176.094 0.000 0.000 1.082 189 V CA 1.302 63.565 62.300 -0.061 0.000 1.101 189 V CB -0.608 31.165 31.823 -0.083 0.000 0.693 189 V HN 0.193 nan 8.190 nan 0.000 0.479 190 Y N 0.248 120.506 120.300 -0.071 0.000 2.333 190 Y HA 0.064 4.614 4.550 0.000 0.000 0.290 190 Y C 1.273 177.148 175.900 -0.041 0.000 1.144 190 Y CA -0.157 57.905 58.100 -0.064 0.000 1.228 190 Y CB -0.867 37.556 38.460 -0.063 0.000 0.985 190 Y HN 0.188 nan 8.280 nan 0.000 0.542 191 L N 1.610 122.904 121.223 0.119 0.000 2.410 191 L HA 0.097 4.437 4.340 0.000 0.000 0.273 191 L C 1.060 177.956 176.870 0.044 0.000 1.144 191 L CA -0.322 54.557 54.840 0.065 0.000 0.863 191 L CB 0.220 42.299 42.059 0.034 0.000 1.140 191 L HN 0.116 nan 8.230 nan 0.000 0.463 192 T N 0.467 115.039 114.554 0.030 0.000 2.802 192 T HA 0.140 4.490 4.350 0.000 0.000 0.305 192 T C -1.705 173.003 174.700 0.013 0.000 1.053 192 T CA -1.407 60.704 62.100 0.018 0.000 1.058 192 T CB 0.773 69.645 68.868 0.007 0.000 0.988 192 T HN 0.346 nan 8.240 nan 0.000 0.539 193 P HA -0.166 nan 4.420 nan 0.000 0.215 193 P C 1.627 178.929 177.300 0.002 0.000 1.157 193 P CA 1.688 64.792 63.100 0.007 0.000 0.874 193 P CB -0.072 31.631 31.700 0.005 0.000 0.790 194 E N -0.059 120.140 120.200 -0.001 0.000 2.150 194 E HA -0.230 4.120 4.350 0.000 0.000 0.193 194 E C 1.932 178.528 176.600 -0.006 0.000 0.985 194 E CA 0.979 57.376 56.400 -0.005 0.000 0.814 194 E CB -0.869 28.827 29.700 -0.008 0.000 0.752 194 E HN 0.297 nan 8.360 nan 0.000 0.466 195 Q N 0.244 120.043 119.800 -0.003 0.000 2.119 195 Q HA -0.132 4.208 4.340 0.000 0.000 0.201 195 Q C 2.252 178.251 176.000 -0.002 0.000 0.972 195 Q CA 1.496 57.297 55.803 -0.004 0.000 0.847 195 Q CB -0.081 28.659 28.738 0.002 0.000 0.903 195 Q HN 0.087 nan 8.270 nan 0.000 0.433 196 R N 1.213 121.714 120.500 0.003 0.000 2.092 196 R HA -0.105 4.235 4.340 0.000 0.000 0.231 196 R C 1.971 178.271 176.300 -0.000 0.000 1.119 196 R CA 1.572 57.674 56.100 0.002 0.000 0.970 196 R CB -0.186 30.117 30.300 0.006 0.000 0.864 196 R HN 0.118 nan 8.270 nan 0.000 0.440 197 R N -0.498 120.001 120.500 -0.002 0.000 2.073 197 R HA 0.006 4.346 4.340 0.000 0.000 0.229 197 R C 1.917 178.212 176.300 -0.007 0.000 1.120 197 R CA 1.366 57.464 56.100 -0.004 0.000 0.967 197 R CB -0.353 29.944 30.300 -0.005 0.000 0.862 197 R HN 0.276 nan 8.270 nan 0.000 0.436 198 A N 0.831 123.645 122.820 -0.011 0.000 1.969 198 A HA -0.044 4.276 4.320 0.000 0.000 0.218 198 A C 2.316 179.893 177.584 -0.012 0.000 1.169 198 A CA 1.428 53.455 52.037 -0.017 0.000 0.635 198 A CB -0.661 18.327 19.000 -0.021 0.000 0.810 198 A HN 0.524 nan 8.150 nan 0.000 0.445 199 A N -0.211 122.605 122.820 -0.006 0.000 2.076 199 A HA -0.114 4.206 4.320 0.000 0.000 0.220 199 A C 1.993 179.582 177.584 0.009 0.000 1.160 199 A CA 1.321 53.357 52.037 -0.001 0.000 0.653 199 A CB -0.652 18.346 19.000 -0.003 0.000 0.801 199 A HN 0.615 nan 8.150 nan 0.000 0.455 200 I N -0.891 119.686 120.570 0.011 0.000 2.657 200 I HA -0.218 3.952 4.170 0.000 0.000 0.261 200 I C 1.970 178.116 176.117 0.049 0.000 1.212 200 I CA 0.868 62.183 61.300 0.025 0.000 1.453 200 I CB -0.055 37.958 38.000 0.021 0.000 1.092 200 I HN 0.369 nan 8.210 nan 0.000 0.452 201 I N -0.243 120.350 120.570 0.040 0.000 2.454 201 I HA -0.235 3.935 4.170 0.000 0.000 0.254 201 I C 2.106 178.305 176.117 0.136 0.000 1.156 201 I CA 1.395 62.739 61.300 0.073 0.000 1.433 201 I CB -0.124 37.877 38.000 0.001 0.000 1.082 201 I HN 0.021 nan 8.210 nan 0.000 0.432 202 V N 2.665 122.627 119.914 0.081 0.000 2.229 202 V HA -0.139 3.981 4.120 0.000 0.000 0.243 202 V C -0.223 175.914 176.094 0.070 0.000 1.042 202 V CA 2.342 64.687 62.300 0.075 0.000 1.000 202 V CB -2.355 29.494 31.823 0.043 0.000 0.637 202 V HN 0.340 nan 8.190 nan 0.000 0.446 203 P HA -0.192 nan 4.420 nan 0.000 0.218 203 P C 1.581 178.908 177.300 0.045 0.000 1.149 203 P CA 1.454 64.576 63.100 0.036 0.000 0.817 203 P CB -0.056 31.660 31.700 0.026 0.000 0.785 204 Q N -0.150 119.711 119.800 0.102 0.000 2.135 204 Q HA -0.117 4.224 4.340 0.000 0.000 0.204 204 Q C 2.397 178.426 176.000 0.049 0.000 0.981 204 Q CA 1.767 57.662 55.803 0.153 0.000 0.856 204 Q CB -0.651 28.274 28.738 0.313 0.000 0.902 204 Q HN 0.218 nan 8.270 nan 0.000 0.425 205 A N 0.671 123.568 122.820 0.130 0.000 1.930 205 A HA -0.132 4.188 4.320 0.000 0.000 0.217 205 A C 2.021 179.503 177.584 -0.170 0.000 1.175 205 A CA 0.975 52.965 52.037 -0.079 0.000 0.627 205 A CB -0.521 18.572 19.000 0.155 0.000 0.815 205 A HN 0.277 nan 8.150 nan 0.000 0.443 206 L N -0.560 120.617 121.223 -0.077 0.000 2.056 206 L HA -0.164 4.176 4.340 0.000 0.000 0.207 206 L C 2.077 178.882 176.870 -0.108 0.000 1.078 206 L CA 1.221 56.010 54.840 -0.084 0.000 0.749 206 L CB -0.768 41.260 42.059 -0.051 0.000 0.901 206 L HN 0.279 nan 8.230 nan 0.000 0.433 207 D N 0.174 120.514 120.400 -0.100 0.000 2.116 207 D HA -0.257 4.383 4.640 0.000 0.000 0.193 207 D C 2.030 178.238 176.300 -0.153 0.000 0.998 207 D CA 1.528 55.468 54.000 -0.100 0.000 0.836 207 D CB -0.080 40.681 40.800 -0.064 0.000 0.951 207 D HN 0.256 nan 8.370 nan 0.000 0.449 208 E N 0.763 120.788 120.200 -0.291 0.000 2.077 208 E HA -0.110 4.240 4.350 0.000 0.000 0.193 208 E C 1.889 178.352 176.600 -0.229 0.000 0.989 208 E CA 1.454 57.629 56.400 -0.376 0.000 0.800 208 E CB -0.363 28.800 29.700 -0.896 0.000 0.746 208 E HN 0.185 nan 8.360 nan 0.000 0.452 209 A N 0.535 123.237 122.820 -0.197 0.000 1.865 209 A HA -0.262 4.058 4.320 0.000 0.000 0.217 209 A C 2.164 179.720 177.584 -0.048 0.000 1.191 209 A CA 2.132 54.108 52.037 -0.102 0.000 0.623 209 A CB -1.147 17.797 19.000 -0.093 0.000 0.826 209 A HN 0.434 nan 8.150 nan 0.000 0.444 210 D N -1.183 119.176 120.400 -0.068 0.000 2.104 210 D HA -0.202 4.438 4.640 0.000 0.000 0.194 210 D C 2.177 178.488 176.300 0.019 0.000 0.994 210 D CA 1.613 55.592 54.000 -0.036 0.000 0.830 210 D CB -0.108 40.658 40.800 -0.057 0.000 0.959 210 D HN 0.436 nan 8.370 nan 0.000 0.452 211 R N -0.308 120.180 120.500 -0.021 0.000 2.091 211 R HA -0.110 4.231 4.340 0.000 0.000 0.238 211 R C 2.368 178.673 176.300 0.009 0.000 1.136 211 R CA 1.047 57.141 56.100 -0.011 0.000 0.959 211 R CB -0.270 30.004 30.300 -0.043 0.000 0.856 211 R HN 0.275 nan 8.270 nan 0.000 0.437 212 L N -0.742 120.481 121.223 -0.000 0.000 2.056 212 L HA -0.179 4.161 4.340 0.000 0.000 0.207 212 L C 2.336 179.225 176.870 0.031 0.000 1.078 212 L CA 1.230 56.071 54.840 0.002 0.000 0.749 212 L CB -0.572 41.480 42.059 -0.013 0.000 0.901 212 L HN 0.259 nan 8.230 nan 0.000 0.433 213 Y N 0.943 121.209 120.300 -0.057 0.000 2.128 213 Y HA -0.282 4.268 4.550 0.000 0.000 0.284 213 Y C 2.787 178.659 175.900 -0.045 0.000 1.154 213 Y CA 1.595 59.662 58.100 -0.054 0.000 1.149 213 Y CB -0.045 38.378 38.460 -0.062 0.000 0.976 213 Y HN -0.019 nan 8.280 nan 0.000 0.505 214 R N -0.287 120.319 120.500 0.177 0.000 2.152 214 R HA -0.143 4.197 4.340 0.000 0.000 0.232 214 R C 2.411 178.705 176.300 -0.009 0.000 1.117 214 R CA 1.402 57.556 56.100 0.089 0.000 0.981 214 R CB -0.545 29.807 30.300 0.087 0.000 0.870 214 R HN 0.477 nan 8.270 nan 0.000 0.451 215 S N -0.928 114.757 115.700 -0.024 0.000 2.515 215 S HA 0.036 4.506 4.470 0.000 0.000 0.231 215 S C 1.402 175.954 174.600 -0.080 0.000 0.987 215 S CA 0.736 58.911 58.200 -0.041 0.000 0.936 215 S CB 0.477 63.659 63.200 -0.028 0.000 0.766 215 S HN 0.519 nan 8.310 nan 0.000 0.528 216 G N 0.772 109.484 108.800 -0.148 0.000 2.184 216 G HA2 -0.255 3.705 3.960 0.000 0.000 0.206 216 G HA3 -0.255 3.705 3.960 0.000 0.000 0.206 216 G C -0.020 174.761 174.900 -0.198 0.000 0.995 216 G CA -0.053 44.929 45.100 -0.197 0.000 0.651 216 G HN 0.643 nan 8.290 nan 0.000 0.511 217 M N 1.154 120.657 119.600 -0.161 0.000 2.290 217 M HA 0.336 4.816 4.480 0.000 0.000 0.356 217 M C 0.857 177.067 176.300 -0.150 0.000 1.448 217 M CA 1.404 56.635 55.300 -0.115 0.000 0.993 217 M CB 0.487 33.050 32.600 -0.061 0.000 1.934 217 M HN 0.113 nan 8.290 nan 0.000 0.461 218 D N 2.050 122.388 120.400 -0.102 0.000 2.479 218 D HA 0.097 4.737 4.640 0.000 0.000 0.216 218 D C -0.794 175.479 176.300 -0.045 0.000 1.110 218 D CA 0.139 54.082 54.000 -0.094 0.000 0.841 218 D CB 0.484 41.232 40.800 -0.088 0.000 1.040 218 D HN 0.666 nan 8.370 nan 0.000 0.505 219 D N 0.012 120.394 120.400 -0.031 0.000 2.329 219 D HA 0.193 4.833 4.640 0.000 0.000 0.232 219 D C -1.824 174.475 176.300 -0.002 0.000 1.088 219 D CA -2.196 51.795 54.000 -0.014 0.000 0.835 219 D CB 2.126 42.918 40.800 -0.013 0.000 1.078 219 D HN -0.098 nan 8.370 nan 0.000 0.495 220 P HA -0.082 nan 4.420 nan 0.000 0.216 220 P C 0.646 177.952 177.300 0.011 0.000 1.150 220 P CA 0.781 63.888 63.100 0.011 0.000 0.837 220 P CB 0.429 32.135 31.700 0.011 0.000 0.786 221 D N -0.789 119.615 120.400 0.008 0.000 2.117 221 D HA -0.102 4.539 4.640 0.000 0.000 0.197 221 D C 2.020 178.326 176.300 0.011 0.000 0.987 221 D CA 1.511 55.517 54.000 0.010 0.000 0.829 221 D CB -0.752 40.053 40.800 0.008 0.000 0.961 221 D HN 0.039 nan 8.370 nan 0.000 0.460 222 A N 0.665 123.489 122.820 0.007 0.000 1.898 222 A HA -0.128 4.192 4.320 0.000 0.000 0.216 222 A C 2.115 179.705 177.584 0.010 0.000 1.181 222 A CA 0.933 52.974 52.037 0.007 0.000 0.620 222 A CB -0.707 18.292 19.000 -0.001 0.000 0.819 222 A HN 0.237 nan 8.150 nan 0.000 0.442 223 L N 0.294 121.523 121.223 0.010 0.000 2.017 223 L HA -0.170 4.171 4.340 0.000 0.000 0.208 223 L C 2.269 179.148 176.870 0.015 0.000 1.073 223 L CA 2.713 57.560 54.840 0.012 0.000 0.745 223 L CB -0.822 41.249 42.059 0.021 0.000 0.894 223 L HN 0.624 nan 8.230 nan 0.000 0.432 224 E N -0.782 119.428 120.200 0.018 0.000 2.085 224 E HA -0.247 4.103 4.350 0.000 0.000 0.194 224 E C 2.039 178.657 176.600 0.030 0.000 0.994 224 E CA 1.244 57.658 56.400 0.023 0.000 0.801 224 E CB -0.138 29.576 29.700 0.022 0.000 0.743 224 E HN 0.613 nan 8.360 nan 0.000 0.453 225 A N 1.077 123.913 122.820 0.027 0.000 1.898 225 A HA -0.040 4.281 4.320 0.000 0.000 0.216 225 A C 2.374 179.984 177.584 0.043 0.000 1.181 225 A CA 1.638 53.694 52.037 0.032 0.000 0.620 225 A CB -0.671 18.343 19.000 0.024 0.000 0.819 225 A HN 0.408 nan 8.150 nan 0.000 0.442 226 A N 0.021 122.864 122.820 0.039 0.000 1.902 226 A HA -0.086 4.234 4.320 0.000 0.000 0.217 226 A C 2.110 179.746 177.584 0.086 0.000 1.181 226 A CA 1.550 53.620 52.037 0.053 0.000 0.623 226 A CB -0.610 18.407 19.000 0.029 0.000 0.818 226 A HN 0.489 nan 8.150 nan 0.000 0.443 227 I N -1.176 119.430 120.570 0.060 0.000 2.226 227 I HA -0.244 3.926 4.170 0.000 0.000 0.245 227 I C 2.703 178.906 176.117 0.142 0.000 1.100 227 I CA 1.587 62.937 61.300 0.083 0.000 1.374 227 I CB -0.300 37.721 38.000 0.035 0.000 1.057 227 I HN 0.351 nan 8.210 nan 0.000 0.413 228 R N 0.488 121.044 120.500 0.094 0.000 2.083 228 R HA -0.177 4.163 4.340 0.000 0.000 0.237 228 R C 2.299 178.648 176.300 0.082 0.000 1.137 228 R CA 2.267 58.414 56.100 0.079 0.000 0.951 228 R CB -0.319 30.012 30.300 0.052 0.000 0.851 228 R HN 0.266 nan 8.270 nan 0.000 0.434 229 T N 0.544 115.150 114.554 0.087 0.000 2.746 229 T HA -0.167 4.183 4.350 0.000 0.000 0.267 229 T C 1.337 176.089 174.700 0.088 0.000 1.039 229 T CA 1.473 63.616 62.100 0.071 0.000 1.142 229 T CB -0.372 68.536 68.868 0.067 0.000 0.866 229 T HN 0.278 nan 8.240 nan 0.000 0.444 230 F N 1.568 121.521 119.950 0.004 0.000 2.102 230 F HA -0.050 4.477 4.527 0.000 0.000 0.298 230 F C 1.972 177.773 175.800 0.001 0.000 1.105 230 F CA 1.131 59.132 58.000 0.003 0.000 1.239 230 F CB -0.359 38.643 39.000 0.005 0.000 0.991 230 F HN 0.073 nan 8.300 nan 0.000 0.474 231 I N 0.123 120.768 120.570 0.124 0.000 2.226 231 I HA -0.224 3.946 4.170 0.000 0.000 0.245 231 I C 2.684 178.765 176.117 -0.060 0.000 1.100 231 I CA 1.343 62.656 61.300 0.022 0.000 1.374 231 I CB -1.293 36.764 38.000 0.096 0.000 1.057 231 I HN 0.305 nan 8.210 nan 0.000 0.413 232 G N 0.707 109.488 108.800 -0.032 0.000 2.501 232 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 232 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 232 G C 1.698 176.553 174.900 -0.074 0.000 1.114 232 G CA 0.293 45.369 45.100 -0.040 0.000 0.757 232 G HN 0.349 nan 8.290 nan 0.000 0.559 233 R N -0.770 119.652 120.500 -0.130 0.000 2.200 233 R HA -0.034 4.306 4.340 0.000 0.000 0.234 233 R C 1.052 177.270 176.300 -0.136 0.000 1.127 233 R CA 0.759 56.767 56.100 -0.154 0.000 0.989 233 R CB 0.018 30.162 30.300 -0.260 0.000 0.869 233 R HN 0.309 nan 8.270 nan 0.000 0.459 234 Q N 0.826 120.549 119.800 -0.129 0.000 2.430 234 Q HA 0.153 4.493 4.340 0.000 0.000 0.245 234 Q C -2.020 173.944 176.000 -0.061 0.000 1.021 234 Q CA -2.621 53.127 55.803 -0.091 0.000 0.867 234 Q CB 1.396 30.081 28.738 -0.090 0.000 1.210 234 Q HN -0.134 nan 8.270 nan 0.000 0.487 235 P HA -0.132 nan 4.420 nan 0.000 0.220 235 P C 0.662 177.942 177.300 -0.033 0.000 1.148 235 P CA 0.992 64.069 63.100 -0.038 0.000 0.803 235 P CB 0.272 31.952 31.700 -0.033 0.000 0.782 236 L N -1.410 119.793 121.223 -0.034 0.000 2.465 236 L HA 0.027 4.367 4.340 0.000 0.000 0.224 236 L C 1.220 178.071 176.870 -0.032 0.000 1.145 236 L CA 0.066 54.888 54.840 -0.030 0.000 0.834 236 L CB -0.565 41.478 42.059 -0.027 0.000 0.944 236 L HN -0.088 nan 8.230 nan 0.000 0.451 237 A N 0.199 122.999 122.820 -0.034 0.000 2.276 237 A HA 0.574 4.894 4.320 0.000 0.000 0.316 237 A C -0.561 177.005 177.584 -0.029 0.000 1.229 237 A CA -0.264 51.754 52.037 -0.032 0.000 0.851 237 A CB 1.037 20.022 19.000 -0.026 0.000 1.165 237 A HN -0.070 nan 8.150 nan 0.000 0.513 238 V N 5.468 125.362 119.914 -0.034 0.000 2.350 238 V HA 0.306 4.426 4.120 0.000 0.000 0.285 238 V C -2.459 173.619 176.094 -0.027 0.000 1.014 238 V CA -1.616 60.668 62.300 -0.027 0.000 0.831 238 V CB 1.563 33.368 31.823 -0.030 0.000 1.000 238 V HN 0.757 nan 8.190 nan 0.000 0.433 239 P HA 0.211 nan 4.420 nan 0.000 0.271 239 P C 0.536 177.853 177.300 0.028 0.000 1.233 239 P CA 0.182 63.292 63.100 0.017 0.000 0.764 239 P CB 0.806 32.529 31.700 0.038 0.000 0.825 240 E N 1.172 121.395 120.200 0.040 0.000 2.166 240 E HA 0.066 4.416 4.350 0.000 0.000 0.192 240 E C -0.037 176.652 176.600 0.149 0.000 0.967 240 E CA 0.741 57.197 56.400 0.094 0.000 0.840 240 E CB 0.377 30.145 29.700 0.113 0.000 0.795 240 E HN 0.205 nan 8.360 nan 0.000 0.470 241 V N 1.876 121.903 119.914 0.187 0.000 2.668 241 V HA 0.345 4.465 4.120 0.000 0.000 0.304 241 V C -0.777 175.390 176.094 0.121 0.000 1.071 241 V CA -0.570 61.819 62.300 0.149 0.000 0.894 241 V CB 2.089 34.009 31.823 0.161 0.000 1.008 241 V HN 0.066 nan 8.190 nan 0.000 0.425 242 I N 3.974 124.593 120.570 0.080 0.000 2.411 242 I HA 0.764 4.935 4.170 0.000 0.000 0.284 242 I C 0.122 176.265 176.117 0.044 0.000 1.012 242 I CA -0.472 60.865 61.300 0.062 0.000 1.119 242 I CB 1.738 39.770 38.000 0.053 0.000 1.261 242 I HN 0.708 nan 8.210 nan 0.000 0.448 243 A N 8.024 130.865 122.820 0.034 0.000 2.330 243 A HA 0.831 5.151 4.320 0.000 0.000 0.313 243 A C -0.772 176.811 177.584 -0.001 0.000 1.124 243 A CA -0.452 51.596 52.037 0.019 0.000 0.774 243 A CB 1.075 20.088 19.000 0.021 0.000 1.198 243 A HN 0.522 nan 8.150 nan 0.000 0.465 244 I N 3.462 124.031 120.570 -0.002 0.000 2.411 244 I HA 0.531 4.701 4.170 0.000 0.000 0.284 244 I C -0.286 175.824 176.117 -0.011 0.000 1.012 244 I CA -0.382 60.910 61.300 -0.013 0.000 1.119 244 I CB 0.877 38.877 38.000 0.000 0.000 1.261 244 I HN 0.644 nan 8.210 nan 0.000 0.448 245 R N 2.501 122.987 120.500 -0.025 0.000 2.799 245 R HA 0.335 4.675 4.340 0.000 0.000 0.270 245 R C -0.729 175.560 176.300 -0.018 0.000 1.010 245 R CA -0.932 55.159 56.100 -0.015 0.000 0.916 245 R CB 1.534 31.829 30.300 -0.008 0.000 1.228 245 R HN 0.523 nan 8.270 nan 0.000 0.469 246 D N 2.176 122.574 120.400 -0.003 0.000 2.450 246 D HA 0.045 4.685 4.640 0.000 0.000 0.247 246 D C -1.519 174.794 176.300 0.022 0.000 1.162 246 D CA -1.183 52.820 54.000 0.005 0.000 0.879 246 D CB 1.258 42.064 40.800 0.009 0.000 1.163 246 D HN 0.031 nan 8.370 nan 0.000 0.472 247 P HA -0.025 nan 4.420 nan 0.000 0.226 247 P C 0.514 177.919 177.300 0.176 0.000 1.153 247 P CA 0.895 64.066 63.100 0.118 0.000 0.777 247 P CB 0.411 32.168 31.700 0.094 0.000 0.794 248 E N -1.476 118.773 120.200 0.082 0.000 2.201 248 E HA -0.026 4.324 4.350 0.000 0.000 0.193 248 E C 1.647 178.254 176.600 0.012 0.000 0.957 248 E CA 1.404 57.829 56.400 0.042 0.000 0.858 248 E CB -0.219 29.495 29.700 0.023 0.000 0.816 248 E HN 0.278 nan 8.360 nan 0.000 0.475 249 T N -1.556 113.005 114.554 0.012 0.000 3.037 249 T HA 0.162 4.513 4.350 0.000 0.000 0.251 249 T C 1.149 175.845 174.700 -0.007 0.000 1.079 249 T CA -0.196 61.901 62.100 -0.005 0.000 1.067 249 T CB 0.028 68.894 68.868 -0.003 0.000 0.948 249 T HN 0.144 nan 8.240 nan 0.000 0.496 250 L N 0.016 121.245 121.223 0.010 0.000 4.232 250 L HA -0.149 4.192 4.340 0.000 0.000 0.415 250 L C -0.264 176.605 176.870 -0.001 0.000 1.168 250 L CA 0.476 55.320 54.840 0.007 0.000 0.966 250 L CB -1.791 40.262 42.059 -0.011 0.000 2.052 250 L HN 0.444 nan 8.230 nan 0.000 0.887 251 E N 0.419 120.619 120.200 0.000 0.000 2.250 251 E HA 0.457 4.807 4.350 0.000 0.000 0.269 251 E C 0.423 177.024 176.600 0.002 0.000 1.018 251 E CA -0.831 55.569 56.400 0.000 0.000 0.873 251 E CB 0.947 30.647 29.700 -0.001 0.000 1.134 251 E HN 0.174 nan 8.360 nan 0.000 0.403 252 R N 0.631 121.133 120.500 0.003 0.000 2.756 252 R HA 0.195 4.535 4.340 0.000 0.000 0.264 252 R C 0.004 176.306 176.300 0.004 0.000 1.026 252 R CA 0.186 56.289 56.100 0.005 0.000 1.121 252 R CB 0.289 30.592 30.300 0.006 0.000 0.999 252 R HN 0.271 nan 8.270 nan 0.000 0.449 253 L N 3.003 124.229 121.223 0.006 0.000 2.333 253 L HA 0.387 4.728 4.340 0.000 0.000 0.269 253 L C -1.228 175.646 176.870 0.006 0.000 1.010 253 L CA -1.794 53.050 54.840 0.006 0.000 0.818 253 L CB 1.984 44.049 42.059 0.010 0.000 1.306 253 L HN 0.585 nan 8.230 nan 0.000 0.430 254 P HA 0.168 nan 4.420 nan 0.000 0.234 254 P C -0.209 177.091 177.300 -0.001 0.000 1.175 254 P CA 0.420 63.521 63.100 0.001 0.000 0.801 254 P CB 0.969 32.669 31.700 0.000 0.000 0.891 255 A N -0.952 121.869 122.820 0.001 0.000 2.610 255 A HA 0.567 4.887 4.320 0.000 0.000 0.291 255 A C 0.092 177.681 177.584 0.008 0.000 1.086 255 A CA -0.526 51.508 52.037 -0.005 0.000 0.677 255 A CB 0.297 19.289 19.000 -0.014 0.000 1.278 255 A HN -0.062 nan 8.150 nan 0.000 0.414 256 L N -0.367 120.856 121.223 -0.000 0.000 2.467 256 L HA 0.162 4.502 4.340 0.000 0.000 0.213 256 L C 0.677 177.577 176.870 0.049 0.000 1.053 256 L CA 0.100 54.976 54.840 0.060 0.000 0.847 256 L CB -0.218 41.893 42.059 0.086 0.000 1.075 256 L HN 0.595 nan 8.230 nan 0.000 0.479 257 Q N 0.955 120.686 119.800 -0.114 0.000 2.373 257 Q HA 0.237 4.577 4.340 0.000 0.000 0.255 257 Q C 1.008 176.973 176.000 -0.057 0.000 0.980 257 Q CA 0.932 56.618 55.803 -0.195 0.000 0.882 257 Q CB 0.849 29.446 28.738 -0.235 0.000 1.249 257 Q HN 0.400 nan 8.270 nan 0.000 0.438 258 G N 1.662 110.437 108.800 -0.042 0.000 2.159 258 G HA2 -0.298 3.663 3.960 0.000 0.000 0.256 258 G HA3 -0.298 3.663 3.960 0.000 0.000 0.256 258 G C -0.098 174.798 174.900 -0.008 0.000 0.977 258 G CA 0.627 45.711 45.100 -0.027 0.000 0.652 258 G HN 0.654 nan 8.290 nan 0.000 0.531 259 R N -1.444 119.067 120.500 0.019 0.000 2.692 259 R HA 0.736 5.076 4.340 0.000 0.000 0.269 259 R C -3.342 172.958 176.300 -0.000 0.000 1.030 259 R CA -1.805 54.301 56.100 0.011 0.000 0.882 259 R CB 0.680 30.993 30.300 0.021 0.000 1.250 259 R HN 0.078 nan 8.270 nan 0.000 0.465 260 P HA 0.306 nan 4.420 nan 0.000 0.279 260 P C -0.602 176.645 177.300 -0.089 0.000 1.239 260 P CA -0.461 62.582 63.100 -0.094 0.000 0.789 260 P CB 0.962 32.633 31.700 -0.049 0.000 0.933 261 I N 0.527 120.998 120.570 -0.166 0.000 2.569 261 I HA 0.561 4.732 4.170 0.000 0.000 0.296 261 I C -1.039 174.967 176.117 -0.185 0.000 1.028 261 I CA -1.638 59.586 61.300 -0.127 0.000 1.082 261 I CB 2.076 40.033 38.000 -0.072 0.000 1.264 261 I HN 0.063 nan 8.210 nan 0.000 0.429 262 L N 6.834 127.958 121.223 -0.165 0.000 2.275 262 L HA 0.550 4.890 4.340 0.000 0.000 0.288 262 L C -0.830 175.939 176.870 -0.168 0.000 1.046 262 L CA -0.155 54.538 54.840 -0.245 0.000 0.805 262 L CB 1.454 43.354 42.059 -0.265 0.000 1.193 262 L HN 0.541 nan 8.230 nan 0.000 0.426 263 V N 5.640 125.446 119.914 -0.181 0.000 2.347 263 V HA 0.782 4.902 4.120 0.000 0.000 0.280 263 V C 0.175 176.211 176.094 -0.097 0.000 1.021 263 V CA -0.294 61.940 62.300 -0.109 0.000 0.847 263 V CB 0.914 32.678 31.823 -0.098 0.000 0.990 263 V HN 0.953 nan 8.190 nan 0.000 0.444 264 A N 6.834 129.627 122.820 -0.045 0.000 2.319 264 A HA 0.899 5.219 4.320 0.000 0.000 0.310 264 A C -0.946 176.666 177.584 0.048 0.000 1.152 264 A CA -0.492 51.543 52.037 -0.003 0.000 0.783 264 A CB 0.893 19.898 19.000 0.007 0.000 1.184 264 A HN 0.785 nan 8.150 nan 0.000 0.474 265 L N 2.183 123.455 121.223 0.082 0.000 2.333 265 L HA 0.586 4.926 4.340 0.000 0.000 0.280 265 L C -1.235 175.769 176.870 0.222 0.000 1.004 265 L CA -0.435 54.477 54.840 0.120 0.000 0.820 265 L CB 1.808 43.916 42.059 0.083 0.000 1.247 265 L HN 0.706 nan 8.230 nan 0.000 0.416 266 F N 4.258 124.225 119.950 0.029 0.000 2.500 266 F HA 0.628 5.155 4.527 0.000 0.000 0.349 266 F C -0.883 174.931 175.800 0.024 0.000 1.127 266 F CA -0.741 57.276 58.000 0.027 0.000 0.998 266 F CB 1.434 40.450 39.000 0.027 0.000 1.237 266 F HN 0.028 nan 8.300 nan 0.000 0.439 267 V N 6.452 126.270 119.914 -0.160 0.000 2.577 267 V HA 0.469 4.589 4.120 0.000 0.000 0.303 267 V C -0.343 175.621 176.094 -0.217 0.000 1.042 267 V CA -0.925 61.299 62.300 -0.125 0.000 0.872 267 V CB 1.975 33.780 31.823 -0.030 0.000 0.998 267 V HN 0.619 nan 8.190 nan 0.000 0.423 268 R N 3.350 123.736 120.500 -0.190 0.000 2.221 268 R HA 0.674 5.014 4.340 0.000 0.000 0.327 268 R C -1.385 174.858 176.300 -0.095 0.000 1.033 268 R CA -0.261 55.735 56.100 -0.173 0.000 0.887 268 R CB 1.365 31.574 30.300 -0.152 0.000 1.057 268 R HN 0.543 nan 8.270 nan 0.000 0.455 269 V N 5.922 125.791 119.914 -0.075 0.000 2.349 269 V HA 0.402 4.522 4.120 0.000 0.000 0.284 269 V C 0.954 177.028 176.094 -0.033 0.000 1.014 269 V CA 0.297 62.571 62.300 -0.043 0.000 0.826 269 V CB 0.682 32.487 31.823 -0.030 0.000 1.009 269 V HN 1.177 nan 8.190 nan 0.000 0.431 270 G N 5.224 114.003 108.800 -0.035 0.000 2.565 270 G HA2 -0.172 3.788 3.960 0.000 0.000 0.295 270 G HA3 -0.172 3.788 3.960 0.000 0.000 0.295 270 G C 0.883 175.755 174.900 -0.047 0.000 1.165 270 G CA 0.480 45.559 45.100 -0.035 0.000 0.977 270 G HN 1.612 nan 8.290 nan 0.000 0.546 271 A N -0.104 122.684 122.820 -0.054 0.000 2.379 271 A HA 0.611 4.931 4.320 0.000 0.000 0.236 271 A C 0.887 178.450 177.584 -0.035 0.000 1.272 271 A CA 1.644 53.633 52.037 -0.080 0.000 0.886 271 A CB 0.007 18.913 19.000 -0.157 0.000 0.962 271 A HN 1.192 nan 8.150 nan 0.000 0.504 272 T N 1.161 115.724 114.554 0.015 0.000 2.770 272 T HA 0.459 4.809 4.350 0.000 0.000 0.283 272 T C -0.319 174.354 174.700 -0.045 0.000 0.988 272 T CA -0.438 61.716 62.100 0.091 0.000 0.957 272 T CB 1.025 69.974 68.868 0.134 0.000 0.930 272 T HN 0.402 nan 8.240 nan 0.000 0.443 273 R N 2.880 123.320 120.500 -0.100 0.000 2.215 273 R HA 0.508 4.848 4.340 0.000 0.000 0.336 273 R C -0.511 175.624 176.300 -0.274 0.000 0.996 273 R CA -0.565 55.307 56.100 -0.380 0.000 0.847 273 R CB 0.680 30.543 30.300 -0.729 0.000 1.127 273 R HN 0.493 nan 8.270 nan 0.000 0.465 274 L N 3.871 124.967 121.223 -0.213 0.000 2.334 274 L HA 0.451 4.792 4.340 0.000 0.000 0.277 274 L C -0.439 176.458 176.870 0.044 0.000 1.075 274 L CA -0.968 53.842 54.840 -0.049 0.000 0.804 274 L CB 0.958 42.999 42.059 -0.029 0.000 1.174 274 L HN 0.378 nan 8.230 nan 0.000 0.438 275 L N 2.635 123.964 121.223 0.176 0.000 2.362 275 L HA 0.715 5.055 4.340 0.000 0.000 0.271 275 L C -1.129 175.831 176.870 0.150 0.000 1.002 275 L CA 0.121 55.124 54.840 0.273 0.000 0.818 275 L CB 1.838 44.105 42.059 0.347 0.000 1.298 275 L HN 0.523 nan 8.230 nan 0.000 0.420 276 D N 2.086 122.564 120.400 0.129 0.000 2.623 276 D HA 0.495 5.135 4.640 0.000 0.000 0.241 276 D C -1.845 174.488 176.300 0.055 0.000 1.241 276 D CA -0.336 53.711 54.000 0.078 0.000 0.788 276 D CB 1.880 42.710 40.800 0.050 0.000 1.413 276 D HN 0.647 nan 8.370 nan 0.000 0.429 277 N N 1.158 119.870 118.700 0.020 0.000 2.396 277 N HA 0.521 5.261 4.740 0.000 0.000 0.275 277 N C -1.211 174.235 175.510 -0.107 0.000 1.218 277 N CA -0.575 52.441 53.050 -0.057 0.000 0.812 277 N CB 2.954 41.398 38.487 -0.072 0.000 1.592 277 N HN 0.324 nan 8.380 nan 0.000 0.480 278 R N 0.792 121.180 120.500 -0.187 0.000 2.566 278 R HA 0.378 4.719 4.340 0.000 0.000 0.271 278 R C -1.717 174.410 176.300 -0.288 0.000 1.071 278 R CA -0.522 55.459 56.100 -0.198 0.000 0.915 278 R CB 1.600 31.820 30.300 -0.132 0.000 1.228 278 R HN 0.281 nan 8.270 nan 0.000 0.449 279 V N 6.278 126.012 119.914 -0.301 0.000 2.385 279 V HA 0.362 4.482 4.120 0.000 0.000 0.269 279 V C 0.204 176.161 176.094 -0.228 0.000 1.043 279 V CA -0.184 61.945 62.300 -0.284 0.000 0.906 279 V CB 0.969 32.654 31.823 -0.231 0.000 0.995 279 V HN 0.573 nan 8.190 nan 0.000 0.467 280 I N 4.453 124.841 120.570 -0.304 0.000 2.441 280 I HA 0.798 4.968 4.170 0.000 0.000 0.295 280 I C 0.803 176.556 176.117 -0.606 0.000 0.994 280 I CA -0.094 60.951 61.300 -0.424 0.000 1.144 280 I CB 1.649 39.337 38.000 -0.519 0.000 1.314 280 I HN 0.841 nan 8.210 nan 0.000 0.445 281 G N 4.064 112.559 108.800 -0.509 0.000 2.725 281 G HA2 -0.120 3.840 3.960 0.000 0.000 0.220 281 G HA3 -0.120 3.840 3.960 0.000 0.000 0.220 281 G C -1.034 173.766 174.900 -0.166 0.000 1.357 281 G CA -0.167 44.683 45.100 -0.416 0.000 0.866 281 G HN 1.131 nan 8.290 nan 0.000 0.548 282 H N -2.307 116.760 119.070 -0.006 0.000 2.990 282 H HA 0.899 5.455 4.556 0.000 0.000 0.336 282 H C 0.327 175.672 175.328 0.029 0.000 1.306 282 H CA -0.090 55.960 56.048 0.004 0.000 1.118 282 H CB 0.704 30.472 29.762 0.010 0.000 1.856 282 H HN 1.618 nan 8.280 nan 0.000 0.538 283 A N 0.000 122.915 122.820 0.159 0.000 2.254 283 A HA 0.000 4.320 4.320 0.000 0.000 0.244 283 A CA 0.000 52.101 52.037 0.107 0.000 0.836 283 A CB 0.000 19.044 19.000 0.073 0.000 0.831 283 A HN 0.000 nan 8.150 nan 0.000 0.486