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 2wug_1_A DATA FIRST_RESID 7 DATA SEQUENCE LTFESTSRFA EVDVDGPLKL HYHEAGVGND QTVVLLHGGG PGAASWTNFS DATA SEQUENCE RNIAVLARHF HVLAVDQPGY GHSDKRAEHG QFNRYAAMAL KGLFDQLGLG DATA SEQUENCE RVPLVGNALG GGTAVRFALD YPARAGRLVL MGPGGLSINL FAPDPTEGVK DATA SEQUENCE RLSKFSVAPT RENLEAFLRV MVYDKNLITP ELVDQRFALA STPESLTATR DATA SEQUENCE AMGKSFAGAD FEAGMMWREV YRLRQPVLLI WGREDRVNPL DGALVALKTI DATA SEQUENCE PRAQLHVFGQ CGHWVQVEKF DEFNKLTIEF LGG 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.029 176.870 0.266 0.000 1.165 7 L CA 0.000 54.959 54.840 0.199 0.000 0.813 7 L CB 0.000 42.225 42.059 0.278 0.000 0.961 8 T N -2.350 112.285 114.554 0.136 0.000 2.907 8 T HA 0.463 4.811 4.350 -0.003 0.000 0.290 8 T C 0.526 174.971 174.700 -0.427 0.000 1.066 8 T CA -0.619 61.510 62.100 0.049 0.000 1.012 8 T CB 1.793 70.686 68.868 0.043 0.000 1.184 8 T HN 0.466 nan 8.240 nan 0.000 0.522 9 F N 1.387 120.825 119.950 -0.854 0.000 2.091 9 F HA -0.093 4.431 4.527 -0.005 0.000 0.299 9 F C 2.142 177.668 175.800 -0.457 0.000 1.103 9 F CA 1.853 59.144 58.000 -1.182 0.000 1.228 9 F CB -0.125 38.355 39.000 -0.866 0.000 0.984 9 F HN 0.693 nan 8.300 nan 0.000 0.477 10 E N -0.044 120.170 120.200 0.025 0.000 2.107 10 E HA -0.145 4.203 4.350 -0.003 0.000 0.191 10 E C 2.399 178.962 176.600 -0.063 0.000 0.982 10 E CA 1.355 57.784 56.400 0.048 0.000 0.809 10 E CB -0.387 29.356 29.700 0.071 0.000 0.756 10 E HN 0.474 nan 8.360 nan 0.000 0.459 11 S N -0.194 115.463 115.700 -0.073 0.000 2.428 11 S HA -0.122 4.347 4.470 -0.003 0.000 0.230 11 S C 2.031 176.581 174.600 -0.083 0.000 1.014 11 S CA 1.424 59.592 58.200 -0.053 0.000 0.957 11 S CB -0.571 62.622 63.200 -0.012 0.000 0.784 11 S HN 0.362 nan 8.310 nan 0.000 0.499 12 T N -1.273 113.201 114.554 -0.134 0.000 3.044 12 T HA 0.250 4.598 4.350 -0.003 0.000 0.250 12 T C 0.827 175.352 174.700 -0.292 0.000 1.081 12 T CA 0.277 62.309 62.100 -0.113 0.000 1.040 12 T CB -0.331 68.548 68.868 0.020 0.000 0.962 12 T HN 0.297 nan 8.240 nan 0.000 0.506 13 S N 1.871 117.323 115.700 -0.413 0.000 2.552 13 S HA 0.332 4.800 4.470 -0.003 0.000 0.289 13 S C -0.219 174.002 174.600 -0.632 0.000 1.304 13 S CA -0.410 57.381 58.200 -0.682 0.000 1.063 13 S CB -0.042 62.925 63.200 -0.388 0.000 0.848 13 S HN 0.394 nan 8.310 nan 0.000 0.499 14 R N 2.548 122.421 120.500 -1.045 0.000 2.774 14 R HA 0.517 4.856 4.340 -0.003 0.000 0.272 14 R C -1.688 174.009 176.300 -1.005 0.000 1.000 14 R CA -0.492 55.044 56.100 -0.940 0.000 0.906 14 R CB 0.982 30.429 30.300 -1.422 0.000 1.227 14 R HN 0.613 nan 8.270 nan 0.000 0.468 15 F N -0.161 119.616 119.950 -0.289 0.000 2.565 15 F HA 0.741 5.264 4.527 -0.007 0.000 0.313 15 F C -0.166 175.706 175.800 0.120 0.000 1.091 15 F CA -0.671 57.319 58.000 -0.016 0.000 0.915 15 F CB 2.476 41.496 39.000 0.032 0.000 1.208 15 F HN 0.634 nan 8.300 nan 0.000 0.453 16 A N 1.816 124.871 122.820 0.392 0.000 2.475 16 A HA 0.662 4.981 4.320 -0.003 0.000 0.301 16 A C -1.432 176.274 177.584 0.204 0.000 1.059 16 A CA -0.670 51.531 52.037 0.273 0.000 0.710 16 A CB 1.744 20.888 19.000 0.240 0.000 1.288 16 A HN 0.741 nan 8.150 nan 0.000 0.408 17 E N 1.189 121.471 120.200 0.137 0.000 2.113 17 E HA 0.534 4.882 4.350 -0.003 0.000 0.273 17 E C -0.568 176.076 176.600 0.073 0.000 0.924 17 E CA -0.568 55.894 56.400 0.104 0.000 0.764 17 E CB 1.246 30.994 29.700 0.081 0.000 1.104 17 E HN 0.758 nan 8.360 nan 0.000 0.406 18 V N 0.996 120.947 119.914 0.062 0.000 3.177 18 V HA 0.576 4.695 4.120 -0.003 0.000 0.319 18 V C -0.563 175.553 176.094 0.037 0.000 1.125 18 V CA -0.936 61.385 62.300 0.036 0.000 1.029 18 V CB 1.894 33.724 31.823 0.012 0.000 1.119 18 V HN 0.660 nan 8.190 nan 0.000 0.452 19 D N 0.481 120.897 120.400 0.027 0.000 2.349 19 D HA 0.595 5.234 4.640 -0.003 0.000 0.232 19 D C -0.999 175.323 176.300 0.038 0.000 1.071 19 D CA -0.164 53.857 54.000 0.036 0.000 0.832 19 D CB 1.464 42.282 40.800 0.030 0.000 1.086 19 D HN 0.565 nan 8.370 nan 0.000 0.504 20 V N 4.625 124.577 119.914 0.064 0.000 2.443 20 V HA 0.220 4.338 4.120 -0.003 0.000 0.272 20 V C -0.488 175.677 176.094 0.118 0.000 1.002 20 V CA -0.876 61.480 62.300 0.094 0.000 0.840 20 V CB 1.320 33.212 31.823 0.115 0.000 1.042 20 V HN 0.681 nan 8.190 nan 0.000 0.446 21 D N 3.303 123.754 120.400 0.086 0.000 2.708 21 D HA -0.133 4.505 4.640 -0.003 0.000 0.236 21 D C 0.699 177.041 176.300 0.070 0.000 1.146 21 D CA 2.015 56.058 54.000 0.072 0.000 0.662 21 D CB -0.668 40.177 40.800 0.075 0.000 1.059 21 D HN 1.429 nan 8.370 nan 0.000 0.428 22 G N -1.486 107.352 108.800 0.064 0.000 2.497 22 G HA2 0.029 3.987 3.960 -0.003 0.000 0.686 22 G HA3 0.029 3.987 3.960 -0.003 0.000 0.686 22 G C -2.946 171.995 174.900 0.067 0.000 1.288 22 G CA -0.967 44.169 45.100 0.059 0.000 0.899 22 G HN 0.020 nan 8.290 nan 0.000 0.608 23 P HA 0.350 nan 4.420 nan 0.000 0.261 23 P C -0.297 177.053 177.300 0.084 0.000 1.173 23 P CA 0.232 63.370 63.100 0.064 0.000 0.760 23 P CB 0.688 32.421 31.700 0.054 0.000 0.783 24 L N 3.528 124.803 121.223 0.087 0.000 2.441 24 L HA 0.405 4.744 4.340 -0.003 0.000 0.270 24 L C -0.382 176.555 176.870 0.112 0.000 0.973 24 L CA -0.665 54.238 54.840 0.105 0.000 0.842 24 L CB 1.513 43.626 42.059 0.090 0.000 1.239 24 L HN 0.091 nan 8.230 nan 0.000 0.406 25 K N 5.535 126.021 120.400 0.144 0.000 2.297 25 K HA 0.527 4.845 4.320 -0.003 0.000 0.286 25 K C -1.483 175.263 176.600 0.243 0.000 1.053 25 K CA -0.370 56.036 56.287 0.198 0.000 0.940 25 K CB 0.551 33.173 32.500 0.203 0.000 1.019 25 K HN 0.734 nan 8.250 nan 0.000 0.475 26 L N 4.695 126.077 121.223 0.264 0.000 2.333 26 L HA 0.302 4.641 4.340 -0.003 0.000 0.280 26 L C -0.027 177.028 176.870 0.309 0.000 1.004 26 L CA -0.903 54.087 54.840 0.251 0.000 0.820 26 L CB 1.522 43.670 42.059 0.148 0.000 1.247 26 L HN 0.688 nan 8.230 nan 0.000 0.416 27 H N 3.806 122.941 119.070 0.109 0.000 2.467 27 H HA 0.460 5.012 4.556 -0.005 0.000 0.331 27 H C -1.534 173.744 175.328 -0.083 0.000 1.120 27 H CA -0.326 55.552 56.048 -0.283 0.000 1.270 27 H CB 1.622 31.195 29.762 -0.314 0.000 1.466 27 H HN 0.573 nan 8.280 nan 0.000 0.504 28 Y N 1.411 121.092 120.300 -1.030 0.000 2.705 28 Y HA 0.416 4.966 4.550 -0.001 0.000 0.332 28 Y C -1.588 173.724 175.900 -0.981 0.000 1.221 28 Y CA -1.206 56.469 58.100 -0.709 0.000 1.059 28 Y CB 1.156 39.428 38.460 -0.313 0.000 1.298 28 Y HN 0.515 nan 8.280 nan 0.000 0.459 29 H N 0.961 119.881 119.070 -0.251 0.000 2.489 29 H HA 0.416 4.970 4.556 -0.002 0.000 0.343 29 H C -1.394 173.908 175.328 -0.043 0.000 1.086 29 H CA -0.779 55.120 56.048 -0.247 0.000 1.198 29 H CB 2.581 32.306 29.762 -0.062 0.000 1.490 29 H HN 0.851 nan 8.280 nan 0.000 0.504 30 E N 1.984 122.192 120.200 0.014 0.000 2.199 30 E HA 0.664 5.012 4.350 -0.003 0.000 0.269 30 E C -1.543 175.110 176.600 0.089 0.000 0.899 30 E CA -0.861 55.580 56.400 0.069 0.000 0.772 30 E CB 1.568 31.328 29.700 0.100 0.000 1.155 30 E HN 0.767 nan 8.360 nan 0.000 0.408 31 A N 2.074 124.955 122.820 0.102 0.000 2.602 31 A HA 0.678 4.996 4.320 -0.003 0.000 0.290 31 A C 0.355 178.041 177.584 0.170 0.000 1.114 31 A CA -0.228 51.887 52.037 0.129 0.000 0.683 31 A CB 1.029 20.107 19.000 0.130 0.000 1.281 31 A HN 1.130 nan 8.150 nan 0.000 0.416 32 G N -0.910 107.973 108.800 0.138 0.000 2.179 32 G HA2 -0.043 3.915 3.960 -0.003 0.000 0.257 32 G HA3 -0.043 3.915 3.960 -0.003 0.000 0.257 32 G C 0.349 175.347 174.900 0.164 0.000 1.010 32 G CA 0.216 45.395 45.100 0.131 0.000 0.736 32 G HN 1.668 nan 8.290 nan 0.000 0.513 33 V N -0.217 119.791 119.914 0.157 0.000 2.644 33 V HA 0.375 4.494 4.120 -0.003 0.000 0.305 33 V C 1.932 178.008 176.094 -0.030 0.000 1.053 33 V CA 1.870 64.188 62.300 0.031 0.000 1.186 33 V CB 0.704 32.536 31.823 0.015 0.000 0.895 33 V HN 2.008 nan 8.190 nan 0.000 0.490 34 G N 3.722 112.463 108.800 -0.098 0.000 2.213 34 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.236 34 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.236 34 G C 0.227 175.100 174.900 -0.044 0.000 0.991 34 G CA -0.035 45.025 45.100 -0.067 0.000 0.629 34 G HN 0.613 nan 8.290 nan 0.000 0.517 35 N N 0.741 119.433 118.700 -0.012 0.000 2.525 35 N HA 0.362 5.100 4.740 -0.003 0.000 0.271 35 N C 0.926 176.453 175.510 0.029 0.000 1.194 35 N CA 0.325 53.384 53.050 0.015 0.000 0.964 35 N CB 1.378 39.898 38.487 0.055 0.000 1.126 35 N HN 0.294 nan 8.380 nan 0.000 0.452 36 D N 0.624 121.042 120.400 0.030 0.000 2.103 36 D HA -0.124 4.514 4.640 -0.003 0.000 0.199 36 D C 0.142 176.486 176.300 0.074 0.000 0.978 36 D CA 1.324 55.342 54.000 0.030 0.000 0.829 36 D CB 0.361 41.174 40.800 0.021 0.000 0.981 36 D HN 0.512 nan 8.370 nan 0.000 0.464 37 Q N 0.157 120.046 119.800 0.148 0.000 2.290 37 Q HA 0.298 4.636 4.340 -0.003 0.000 0.259 37 Q C -1.089 175.043 176.000 0.219 0.000 0.941 37 Q CA -0.516 55.395 55.803 0.180 0.000 0.912 37 Q CB 1.363 30.246 28.738 0.242 0.000 1.244 37 Q HN 0.004 nan 8.270 nan 0.000 0.441 38 T N 2.788 117.414 114.554 0.121 0.000 2.897 38 T HA 0.457 4.805 4.350 -0.003 0.000 0.294 38 T C -0.618 174.022 174.700 -0.100 0.000 1.004 38 T CA -0.533 61.606 62.100 0.065 0.000 1.106 38 T CB 0.910 69.813 68.868 0.058 0.000 0.949 38 T HN 0.499 nan 8.240 nan 0.000 0.520 39 V N 0.446 120.247 119.914 -0.188 0.000 2.760 39 V HA 0.789 4.907 4.120 -0.003 0.000 0.309 39 V C -0.715 175.227 176.094 -0.254 0.000 1.077 39 V CA -0.964 61.173 62.300 -0.271 0.000 0.910 39 V CB 1.726 33.278 31.823 -0.453 0.000 1.008 39 V HN 0.585 nan 8.190 nan 0.000 0.424 40 V N 5.689 125.472 119.914 -0.218 0.000 2.435 40 V HA 0.528 4.646 4.120 -0.003 0.000 0.290 40 V C -0.028 175.952 176.094 -0.190 0.000 1.030 40 V CA -0.464 61.717 62.300 -0.200 0.000 0.881 40 V CB 1.497 33.227 31.823 -0.155 0.000 0.983 40 V HN 0.815 nan 8.190 nan 0.000 0.445 41 L N 6.195 127.297 121.223 -0.201 0.000 2.307 41 L HA 0.633 4.972 4.340 -0.003 0.000 0.284 41 L C -0.822 176.007 176.870 -0.069 0.000 1.023 41 L CA -0.531 54.148 54.840 -0.268 0.000 0.810 41 L CB 1.613 43.320 42.059 -0.587 0.000 1.231 41 L HN 0.408 nan 8.230 nan 0.000 0.423 42 L N 3.016 124.253 121.223 0.022 0.000 2.372 42 L HA 0.386 4.725 4.340 -0.003 0.000 0.274 42 L C -0.174 176.807 176.870 0.185 0.000 0.988 42 L CA -0.877 53.999 54.840 0.059 0.000 0.833 42 L CB 1.499 43.530 42.059 -0.047 0.000 1.236 42 L HN 0.651 nan 8.230 nan 0.000 0.410 43 H N 1.077 120.298 119.070 0.252 0.000 2.581 43 H HA 0.643 5.197 4.556 -0.003 0.000 0.369 43 H C 0.481 175.756 175.328 -0.088 0.000 1.351 43 H CA -0.285 55.790 56.048 0.046 0.000 1.434 43 H CB 0.527 30.247 29.762 -0.070 0.000 1.558 43 H HN 0.535 nan 8.280 nan 0.000 0.608 44 G N -1.661 107.142 108.800 0.004 0.000 2.588 44 G HA2 0.382 4.340 3.960 -0.003 0.000 0.281 44 G HA3 0.382 4.340 3.960 -0.003 0.000 0.281 44 G C 0.639 175.523 174.900 -0.027 0.000 1.236 44 G CA -0.698 44.402 45.100 0.000 0.000 0.969 44 G HN 0.942 nan 8.290 nan 0.000 0.504 45 G N -0.967 107.824 108.800 -0.014 0.000 3.523 45 G HA2 0.468 4.427 3.960 -0.003 0.000 0.270 45 G HA3 0.468 4.427 3.960 -0.003 0.000 0.270 45 G C 0.742 175.780 174.900 0.229 0.000 1.134 45 G CA 0.409 45.469 45.100 -0.066 0.000 0.825 45 G HN 0.855 nan 8.290 nan 0.000 0.534 46 G N 0.678 109.635 108.800 0.262 0.000 2.636 46 G HA2 0.440 4.398 3.960 -0.003 0.000 0.246 46 G HA3 0.440 4.398 3.960 -0.003 0.000 0.246 46 G C -2.452 172.531 174.900 0.138 0.000 1.216 46 G CA -0.892 44.338 45.100 0.216 0.000 0.854 46 G HN 0.061 nan 8.290 nan 0.000 0.572 47 P HA 0.190 nan 4.420 nan 0.000 0.267 47 P C 0.882 178.175 177.300 -0.011 0.000 1.209 47 P CA 1.144 64.180 63.100 -0.107 0.000 0.763 47 P CB 0.888 32.315 31.700 -0.455 0.000 0.816 48 G N 2.015 110.846 108.800 0.051 0.000 2.162 48 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.260 48 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.260 48 G C 0.423 175.368 174.900 0.075 0.000 0.976 48 G CA 0.041 45.169 45.100 0.047 0.000 0.655 48 G HN 0.868 nan 8.290 nan 0.000 0.533 49 A N -0.457 122.450 122.820 0.147 0.000 2.371 49 A HA 0.991 5.309 4.320 -0.003 0.000 0.257 49 A C 0.678 178.202 177.584 -0.100 0.000 1.089 49 A CA 1.113 53.174 52.037 0.040 0.000 0.794 49 A CB 0.968 20.021 19.000 0.089 0.000 1.029 49 A HN 2.271 nan 8.150 nan 0.000 0.488 50 A N 0.644 123.260 122.820 -0.341 0.000 2.536 50 A HA 0.625 4.944 4.320 -0.003 0.000 0.293 50 A C 0.924 178.282 177.584 -0.376 0.000 1.119 50 A CA 0.284 52.004 52.037 -0.528 0.000 0.654 50 A CB -0.197 18.771 19.000 -0.053 0.000 1.291 50 A HN 0.947 nan 8.150 nan 0.000 0.439 51 S N -0.663 115.016 115.700 -0.034 0.000 2.356 51 S HA -0.141 4.327 4.470 -0.003 0.000 0.223 51 S C 1.531 176.254 174.600 0.205 0.000 1.032 51 S CA 1.710 60.076 58.200 0.277 0.000 1.005 51 S CB -0.328 63.160 63.200 0.479 0.000 0.867 51 S HN 0.666 nan 8.310 nan 0.000 0.449 52 W N 2.495 123.778 121.300 -0.029 0.000 2.381 52 W HA -0.195 4.466 4.660 0.002 0.000 0.301 52 W C 2.697 179.181 176.519 -0.057 0.000 1.205 52 W CA 1.899 59.181 57.345 -0.105 0.000 1.285 52 W CB -0.683 28.767 29.460 -0.018 0.000 1.133 52 W HN 0.480 nan 8.180 nan 0.000 0.521 53 T N -1.745 112.843 114.554 0.057 0.000 2.684 53 T HA -0.270 4.078 4.350 -0.003 0.000 0.267 53 T C 1.612 176.112 174.700 -0.333 0.000 1.036 53 T CA 1.617 63.648 62.100 -0.116 0.000 1.148 53 T CB -1.048 67.772 68.868 -0.080 0.000 0.863 53 T HN 0.195 nan 8.240 nan 0.000 0.436 54 N N -0.156 118.301 118.700 -0.407 0.000 2.216 54 N HA 0.028 4.766 4.740 -0.003 0.000 0.183 54 N C 0.624 175.674 175.510 -0.767 0.000 1.017 54 N CA 1.168 53.786 53.050 -0.720 0.000 0.861 54 N CB 0.005 37.959 38.487 -0.887 0.000 0.986 54 N HN 0.396 nan 8.380 nan 0.000 0.428 55 F N -0.496 119.299 119.950 -0.257 0.000 2.798 55 F HA 0.171 4.696 4.527 -0.004 0.000 0.328 55 F C 2.097 177.683 175.800 -0.358 0.000 1.098 55 F CA -0.359 57.507 58.000 -0.224 0.000 1.172 55 F CB -0.172 38.754 39.000 -0.123 0.000 1.072 55 F HN -0.097 nan 8.300 nan 0.000 0.555 56 S N 0.776 116.164 115.700 -0.519 0.000 2.381 56 S HA -0.271 4.198 4.470 -0.003 0.000 0.230 56 S C 2.225 176.495 174.600 -0.550 0.000 1.052 56 S CA 1.274 58.799 58.200 -1.124 0.000 1.068 56 S CB -0.325 61.763 63.200 -1.854 0.000 0.918 56 S HN 0.264 nan 8.310 nan 0.000 0.448 57 R N 2.019 122.364 120.500 -0.258 0.000 2.073 57 R HA 0.093 4.432 4.340 -0.003 0.000 0.229 57 R C 2.068 178.551 176.300 0.306 0.000 1.120 57 R CA 1.527 57.617 56.100 -0.015 0.000 0.967 57 R CB -1.387 28.831 30.300 -0.137 0.000 0.862 57 R HN 0.636 nan 8.270 nan 0.000 0.436 58 N N 0.862 119.775 118.700 0.356 0.000 2.166 58 N HA -0.089 4.649 4.740 -0.003 0.000 0.186 58 N C 1.885 177.452 175.510 0.094 0.000 1.019 58 N CA 0.980 54.164 53.050 0.224 0.000 0.856 58 N CB -0.245 38.414 38.487 0.288 0.000 0.993 58 N HN 0.152 nan 8.380 nan 0.000 0.426 59 I N 0.908 121.499 120.570 0.035 0.000 2.163 59 I HA -0.299 3.869 4.170 -0.003 0.000 0.243 59 I C 2.399 178.544 176.117 0.047 0.000 1.085 59 I CA 1.057 62.358 61.300 0.002 0.000 1.347 59 I CB -0.386 37.586 38.000 -0.046 0.000 1.044 59 I HN 0.201 nan 8.210 nan 0.000 0.408 60 A N 0.282 123.129 122.820 0.045 0.000 1.908 60 A HA -0.168 4.150 4.320 -0.003 0.000 0.218 60 A C 2.411 180.047 177.584 0.088 0.000 1.181 60 A CA 2.002 54.087 52.037 0.079 0.000 0.627 60 A CB -0.939 18.110 19.000 0.081 0.000 0.818 60 A HN 0.265 nan 8.150 nan 0.000 0.445 61 V N -0.065 119.914 119.914 0.107 0.000 2.323 61 V HA -0.200 3.918 4.120 -0.003 0.000 0.244 61 V C 2.514 178.679 176.094 0.120 0.000 1.041 61 V CA 1.784 64.142 62.300 0.096 0.000 1.025 61 V CB -0.759 31.092 31.823 0.046 0.000 0.656 61 V HN 0.559 nan 8.190 nan 0.000 0.451 62 L N 0.427 121.718 121.223 0.113 0.000 2.191 62 L HA -0.098 4.240 4.340 -0.003 0.000 0.212 62 L C 2.568 179.563 176.870 0.208 0.000 1.103 62 L CA 1.318 56.283 54.840 0.209 0.000 0.769 62 L CB -0.728 41.431 42.059 0.166 0.000 0.908 62 L HN 0.355 nan 8.230 nan 0.000 0.438 63 A N 0.048 122.938 122.820 0.118 0.000 2.172 63 A HA -0.123 4.195 4.320 -0.003 0.000 0.216 63 A C 2.289 179.873 177.584 0.001 0.000 1.154 63 A CA 0.841 52.929 52.037 0.086 0.000 0.701 63 A CB -0.414 18.636 19.000 0.083 0.000 0.789 63 A HN 0.355 nan 8.150 nan 0.000 0.465 64 R N -1.573 118.885 120.500 -0.069 0.000 2.189 64 R HA -0.053 4.285 4.340 -0.003 0.000 0.218 64 R C 1.309 177.310 176.300 -0.499 0.000 1.074 64 R CA 1.560 57.493 56.100 -0.278 0.000 0.991 64 R CB -0.201 29.870 30.300 -0.382 0.000 0.883 64 R HN 0.747 nan 8.270 nan 0.000 0.457 65 H N -2.418 116.490 119.070 -0.270 0.000 2.695 65 H HA 0.233 4.788 4.556 -0.003 0.000 0.267 65 H C -0.381 174.525 175.328 -0.703 0.000 0.973 65 H CA 0.134 55.820 56.048 -0.604 0.000 1.223 65 H CB 0.622 29.780 29.762 -1.006 0.000 1.442 65 H HN -0.091 nan 8.280 nan 0.000 0.478 66 F N -0.642 119.365 119.950 0.095 0.000 2.620 66 F HA 0.230 4.754 4.527 -0.004 0.000 0.320 66 F C 0.086 175.934 175.800 0.079 0.000 1.069 66 F CA -1.296 56.741 58.000 0.063 0.000 0.953 66 F CB 1.037 40.049 39.000 0.021 0.000 1.322 66 F HN 0.042 nan 8.300 nan 0.000 0.479 67 H N 1.923 121.109 119.070 0.193 0.000 2.846 67 H HA 0.505 5.058 4.556 -0.004 0.000 0.278 67 H C -1.406 173.962 175.328 0.066 0.000 1.117 67 H CA -0.283 55.818 56.048 0.088 0.000 1.406 67 H CB 0.589 30.374 29.762 0.038 0.000 1.445 67 H HN 0.332 nan 8.280 nan 0.000 0.469 68 V N 7.908 127.735 119.914 -0.145 0.000 2.407 68 V HA 0.179 4.297 4.120 -0.003 0.000 0.278 68 V C 0.234 176.167 176.094 -0.268 0.000 1.037 68 V CA -0.620 61.579 62.300 -0.169 0.000 0.900 68 V CB 1.411 33.218 31.823 -0.026 0.000 0.983 68 V HN 0.660 nan 8.190 nan 0.000 0.459 69 L N 4.957 126.017 121.223 -0.273 0.000 2.345 69 L HA 0.693 5.032 4.340 -0.003 0.000 0.274 69 L C 0.214 177.033 176.870 -0.085 0.000 0.999 69 L CA -0.434 54.302 54.840 -0.173 0.000 0.849 69 L CB 1.518 43.394 42.059 -0.305 0.000 1.220 69 L HN 0.705 nan 8.230 nan 0.000 0.422 70 A N 4.190 127.041 122.820 0.051 0.000 2.253 70 A HA 0.667 4.985 4.320 -0.003 0.000 0.316 70 A C -0.324 177.382 177.584 0.203 0.000 1.327 70 A CA -0.408 51.693 52.037 0.107 0.000 0.917 70 A CB 0.747 19.854 19.000 0.179 0.000 1.162 70 A HN 0.391 nan 8.150 nan 0.000 0.535 71 V N 3.298 123.304 119.914 0.153 0.000 2.394 71 V HA 0.187 4.305 4.120 -0.003 0.000 0.282 71 V C -0.391 175.881 176.094 0.295 0.000 1.031 71 V CA -0.751 61.644 62.300 0.158 0.000 0.881 71 V CB 1.441 33.271 31.823 0.012 0.000 0.982 71 V HN 0.805 nan 8.190 nan 0.000 0.451 72 D N 4.098 124.695 120.400 0.328 0.000 2.358 72 D HA 0.187 4.825 4.640 -0.003 0.000 0.258 72 D C 0.358 176.910 176.300 0.420 0.000 1.223 72 D CA 0.283 54.568 54.000 0.474 0.000 0.886 72 D CB 0.682 41.736 40.800 0.423 0.000 1.120 72 D HN 0.542 nan 8.370 nan 0.000 0.482 73 Q N 2.705 122.808 119.800 0.506 0.000 2.394 73 Q HA 0.201 4.539 4.340 -0.003 0.000 0.248 73 Q C -2.069 174.193 176.000 0.436 0.000 0.992 73 Q CA -1.498 54.477 55.803 0.286 0.000 0.888 73 Q CB 0.362 29.199 28.738 0.164 0.000 1.257 73 Q HN 0.176 nan 8.270 nan 0.000 0.462 74 P HA -0.084 nan 4.420 nan 0.000 0.264 74 P C 0.394 178.020 177.300 0.543 0.000 1.183 74 P CA 1.086 64.329 63.100 0.239 0.000 0.763 74 P CB 0.371 31.979 31.700 -0.152 0.000 0.807 75 G N 0.559 109.601 108.800 0.403 0.000 2.194 75 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.236 75 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.236 75 G C -0.444 174.368 174.900 -0.146 0.000 0.987 75 G CA -0.319 44.907 45.100 0.210 0.000 0.635 75 G HN 0.469 nan 8.290 nan 0.000 0.520 76 Y N -0.581 119.879 120.300 0.268 0.000 2.576 76 Y HA 0.568 5.115 4.550 -0.004 0.000 0.346 76 Y C 1.287 177.266 175.900 0.132 0.000 1.018 76 Y CA 0.259 58.481 58.100 0.203 0.000 1.050 76 Y CB 1.498 40.160 38.460 0.336 0.000 1.280 76 Y HN 1.148 nan 8.280 nan 0.000 0.474 77 G N 0.902 109.795 108.800 0.154 0.000 2.629 77 G HA2 -0.379 3.579 3.960 -0.003 0.000 0.313 77 G HA3 -0.379 3.579 3.960 -0.003 0.000 0.313 77 G C 0.223 175.011 174.900 -0.187 0.000 1.217 77 G CA 1.002 46.096 45.100 -0.010 0.000 0.994 77 G HN 0.879 nan 8.290 nan 0.000 0.549 78 H N 0.849 120.019 119.070 0.166 0.000 2.528 78 H HA 0.559 5.115 4.556 0.000 0.000 0.282 78 H C 0.993 176.480 175.328 0.266 0.000 1.097 78 H CA 0.303 56.414 56.048 0.105 0.000 1.121 78 H CB 0.497 30.125 29.762 -0.224 0.000 1.590 78 H HN 0.346 nan 8.280 nan 0.000 0.553 79 S N 0.681 116.591 115.700 0.350 0.000 2.632 79 S HA 0.032 4.501 4.470 -0.003 0.000 0.267 79 S C 0.060 174.819 174.600 0.266 0.000 1.276 79 S CA -0.779 57.619 58.200 0.330 0.000 0.998 79 S CB 0.768 64.149 63.200 0.302 0.000 0.953 79 S HN 0.287 nan 8.310 nan 0.000 0.547 80 D N 1.712 122.255 120.400 0.238 0.000 2.472 80 D HA 0.083 4.721 4.640 -0.003 0.000 0.237 80 D C -0.130 176.298 176.300 0.213 0.000 1.141 80 D CA 0.713 54.834 54.000 0.201 0.000 0.875 80 D CB 0.346 41.258 40.800 0.186 0.000 1.192 80 D HN 0.316 nan 8.370 nan 0.000 0.450 81 K N 2.872 123.379 120.400 0.179 0.000 2.606 81 K HA 0.244 4.563 4.320 -0.003 0.000 0.196 81 K C 0.004 176.707 176.600 0.172 0.000 1.048 81 K CA -0.503 55.889 56.287 0.175 0.000 1.017 81 K CB 1.285 33.846 32.500 0.102 0.000 1.413 81 K HN 0.127 nan 8.250 nan 0.000 0.568 82 R N 0.291 120.931 120.500 0.234 0.000 2.694 82 R HA 0.100 4.438 4.340 -0.003 0.000 0.268 82 R C 1.039 177.427 176.300 0.146 0.000 1.061 82 R CA 0.035 56.245 56.100 0.183 0.000 1.133 82 R CB 0.613 31.036 30.300 0.205 0.000 1.020 82 R HN 0.527 nan 8.270 nan 0.000 0.475 83 A N 2.101 124.961 122.820 0.066 0.000 2.218 83 A HA 0.018 4.336 4.320 -0.003 0.000 0.209 83 A C 0.210 177.756 177.584 -0.064 0.000 1.168 83 A CA 0.720 52.765 52.037 0.014 0.000 0.804 83 A CB 0.183 19.186 19.000 0.005 0.000 0.834 83 A HN 0.730 nan 8.150 nan 0.000 0.482 84 E N -1.000 119.150 120.200 -0.084 0.000 2.331 84 E HA 0.540 4.888 4.350 -0.003 0.000 0.275 84 E C -1.389 175.064 176.600 -0.245 0.000 0.895 84 E CA -0.657 55.625 56.400 -0.197 0.000 0.753 84 E CB 1.767 31.404 29.700 -0.104 0.000 1.216 84 E HN 0.689 nan 8.360 nan 0.000 0.434 85 H N -0.585 118.351 119.070 -0.224 0.000 2.935 85 H HA 0.497 5.051 4.556 -0.003 0.000 0.297 85 H C -0.191 174.990 175.328 -0.245 0.000 1.423 85 H CA -0.757 55.025 56.048 -0.444 0.000 1.161 85 H CB 0.114 29.184 29.762 -1.154 0.000 1.841 85 H HN 0.577 nan 8.280 nan 0.000 0.506 86 G N -0.605 108.197 108.800 0.004 0.000 2.516 86 G HA2 0.239 4.197 3.960 -0.003 0.000 0.276 86 G HA3 0.239 4.197 3.960 -0.003 0.000 0.276 86 G C -0.537 174.462 174.900 0.165 0.000 1.390 86 G CA -0.678 44.459 45.100 0.062 0.000 1.050 86 G HN 0.749 nan 8.290 nan 0.000 0.519 87 Q N -0.489 119.353 119.800 0.069 0.000 2.308 87 Q HA -0.094 4.244 4.340 -0.003 0.000 0.313 87 Q C 0.970 176.986 176.000 0.026 0.000 1.075 87 Q CA -0.041 55.760 55.803 -0.004 0.000 0.995 87 Q CB 0.248 28.936 28.738 -0.083 0.000 1.107 87 Q HN 0.471 nan 8.270 nan 0.000 0.380 88 F N 5.813 125.685 119.950 -0.130 0.000 2.095 88 F HA -0.294 4.231 4.527 -0.003 0.000 0.298 88 F C 1.325 177.133 175.800 0.013 0.000 1.104 88 F CA 2.414 60.413 58.000 -0.001 0.000 1.232 88 F CB 0.096 39.159 39.000 0.104 0.000 0.987 88 F HN 0.716 nan 8.300 nan 0.000 0.475 89 N N -0.375 118.353 118.700 0.047 0.000 2.188 89 N HA -0.176 4.562 4.740 -0.003 0.000 0.184 89 N C 1.857 177.333 175.510 -0.057 0.000 1.018 89 N CA 1.142 54.211 53.050 0.032 0.000 0.858 89 N CB -0.278 38.276 38.487 0.112 0.000 0.989 89 N HN 0.243 nan 8.380 nan 0.000 0.426 90 R N -0.201 120.270 120.500 -0.049 0.000 2.075 90 R HA -0.157 4.182 4.340 -0.003 0.000 0.232 90 R C 2.070 178.370 176.300 0.000 0.000 1.126 90 R CA 0.958 57.044 56.100 -0.023 0.000 0.963 90 R CB -0.340 29.943 30.300 -0.029 0.000 0.858 90 R HN 0.293 nan 8.270 nan 0.000 0.435 91 Y N 0.679 120.860 120.300 -0.199 0.000 2.114 91 Y HA -0.127 4.421 4.550 -0.003 0.000 0.284 91 Y C 2.050 177.771 175.900 -0.298 0.000 1.143 91 Y CA 1.523 59.476 58.100 -0.244 0.000 1.135 91 Y CB -0.829 37.408 38.460 -0.371 0.000 0.980 91 Y HN 0.156 nan 8.280 nan 0.000 0.499 92 A N 0.591 123.015 122.820 -0.660 0.000 1.933 92 A HA -0.066 4.252 4.320 -0.003 0.000 0.218 92 A C 2.434 179.849 177.584 -0.283 0.000 1.175 92 A CA 1.955 53.609 52.037 -0.638 0.000 0.628 92 A CB -1.462 17.153 19.000 -0.641 0.000 0.814 92 A HN 0.641 nan 8.150 nan 0.000 0.444 93 A N -0.611 122.147 122.820 -0.105 0.000 1.930 93 A HA -0.052 4.267 4.320 -0.003 0.000 0.217 93 A C 2.219 179.904 177.584 0.168 0.000 1.175 93 A CA 1.596 53.718 52.037 0.141 0.000 0.627 93 A CB -0.510 18.647 19.000 0.261 0.000 0.815 93 A HN 0.524 nan 8.150 nan 0.000 0.443 94 M N -0.462 119.186 119.600 0.079 0.000 2.117 94 M HA -0.175 4.304 4.480 -0.003 0.000 0.262 94 M C 2.544 178.798 176.300 -0.078 0.000 1.065 94 M CA 1.483 56.808 55.300 0.041 0.000 1.114 94 M CB -0.460 32.179 32.600 0.065 0.000 1.361 94 M HN 0.490 nan 8.290 nan 0.000 0.408 95 A N 0.285 123.006 122.820 -0.166 0.000 1.902 95 A HA -0.170 4.149 4.320 -0.003 0.000 0.217 95 A C 2.078 179.587 177.584 -0.126 0.000 1.181 95 A CA 1.403 53.335 52.037 -0.176 0.000 0.623 95 A CB -0.818 18.004 19.000 -0.296 0.000 0.818 95 A HN 0.417 nan 8.150 nan 0.000 0.443 96 L N -0.173 120.966 121.223 -0.140 0.000 2.083 96 L HA -0.129 4.210 4.340 -0.003 0.000 0.209 96 L C 2.289 179.101 176.870 -0.096 0.000 1.083 96 L CA 2.623 57.367 54.840 -0.160 0.000 0.752 96 L CB -0.564 41.271 42.059 -0.373 0.000 0.899 96 L HN 0.406 nan 8.230 nan 0.000 0.433 97 K N -0.274 120.059 120.400 -0.111 0.000 2.057 97 K HA -0.068 4.251 4.320 -0.003 0.000 0.207 97 K C 2.018 178.546 176.600 -0.120 0.000 1.049 97 K CA 1.676 57.801 56.287 -0.271 0.000 0.931 97 K CB -1.104 30.879 32.500 -0.862 0.000 0.714 97 K HN 0.335 nan 8.250 nan 0.000 0.440 98 G N 0.932 109.675 108.800 -0.095 0.000 2.440 98 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.218 98 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.218 98 G C 1.464 176.365 174.900 0.001 0.000 1.154 98 G CA 1.064 46.140 45.100 -0.039 0.000 0.767 98 G HN 0.342 nan 8.290 nan 0.000 0.552 99 L N -0.461 120.766 121.223 0.007 0.000 2.056 99 L HA 0.206 4.544 4.340 -0.003 0.000 0.207 99 L C 2.612 179.507 176.870 0.043 0.000 1.078 99 L CA 1.385 56.216 54.840 -0.014 0.000 0.749 99 L CB -0.541 41.462 42.059 -0.094 0.000 0.901 99 L HN 0.263 nan 8.230 nan 0.000 0.433 100 F N 0.005 119.875 119.950 -0.132 0.000 2.065 100 F HA -0.311 4.214 4.527 -0.002 0.000 0.298 100 F C 2.334 178.097 175.800 -0.062 0.000 1.112 100 F CA 1.504 59.452 58.000 -0.086 0.000 1.212 100 F CB -0.332 38.662 39.000 -0.011 0.000 0.975 100 F HN 0.192 nan 8.300 nan 0.000 0.476 101 D N -0.319 120.167 120.400 0.142 0.000 2.097 101 D HA -0.225 4.413 4.640 -0.003 0.000 0.195 101 D C 2.058 178.373 176.300 0.026 0.000 0.989 101 D CA 1.179 55.215 54.000 0.060 0.000 0.827 101 D CB -0.619 40.195 40.800 0.023 0.000 0.966 101 D HN 0.344 nan 8.370 nan 0.000 0.456 102 Q N -0.120 119.690 119.800 0.016 0.000 2.124 102 Q HA -0.046 4.292 4.340 -0.003 0.000 0.202 102 Q C 1.969 177.964 176.000 -0.007 0.000 0.977 102 Q CA 0.793 56.600 55.803 0.006 0.000 0.850 102 Q CB 0.046 28.790 28.738 0.009 0.000 0.901 102 Q HN 0.274 nan 8.270 nan 0.000 0.429 103 L N -0.978 120.223 121.223 -0.036 0.000 2.591 103 L HA 0.202 4.540 4.340 -0.003 0.000 0.228 103 L C 1.027 177.864 176.870 -0.056 0.000 1.133 103 L CA 0.372 55.177 54.840 -0.057 0.000 0.880 103 L CB 0.019 42.000 42.059 -0.129 0.000 1.033 103 L HN 0.483 nan 8.230 nan 0.000 0.450 104 G N 1.261 110.040 108.800 -0.036 0.000 2.221 104 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.265 104 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.265 104 G C 0.111 174.982 174.900 -0.048 0.000 1.041 104 G CA -0.102 44.982 45.100 -0.026 0.000 0.807 104 G HN 0.251 nan 8.290 nan 0.000 0.502 105 L N -0.203 120.961 121.223 -0.098 0.000 2.371 105 L HA 0.576 4.914 4.340 -0.003 0.000 0.272 105 L C 1.685 178.556 176.870 0.003 0.000 1.124 105 L CA 0.038 54.775 54.840 -0.172 0.000 0.816 105 L CB 0.978 42.673 42.059 -0.606 0.000 1.129 105 L HN 0.224 nan 8.230 nan 0.000 0.448 106 G N 2.331 111.145 108.800 0.022 0.000 2.593 106 G HA2 0.119 4.078 3.960 -0.003 0.000 0.212 106 G HA3 0.119 4.078 3.960 -0.003 0.000 0.212 106 G C -0.003 175.010 174.900 0.189 0.000 1.934 106 G CA -0.183 44.975 45.100 0.096 0.000 0.861 106 G HN 0.535 nan 8.290 nan 0.000 0.629 107 R N -0.157 120.425 120.500 0.137 0.000 2.310 107 R HA 0.571 4.909 4.340 -0.003 0.000 0.324 107 R C -1.781 174.604 176.300 0.141 0.000 0.955 107 R CA -0.212 55.994 56.100 0.178 0.000 0.830 107 R CB 1.560 31.924 30.300 0.105 0.000 1.154 107 R HN 0.164 nan 8.270 nan 0.000 0.458 108 V N 6.541 126.589 119.914 0.223 0.000 2.735 108 V HA 0.489 4.607 4.120 -0.003 0.000 0.310 108 V C -2.184 173.970 176.094 0.101 0.000 1.061 108 V CA -2.096 60.262 62.300 0.097 0.000 0.913 108 V CB 2.175 33.975 31.823 -0.038 0.000 1.005 108 V HN 0.803 nan 8.190 nan 0.000 0.428 109 P HA 0.383 nan 4.420 nan 0.000 0.274 109 P C -1.341 175.937 177.300 -0.036 0.000 1.231 109 P CA -0.136 62.951 63.100 -0.021 0.000 0.790 109 P CB 0.936 32.567 31.700 -0.114 0.000 0.951 110 L N 1.309 122.527 121.223 -0.007 0.000 2.381 110 L HA 0.554 4.892 4.340 -0.003 0.000 0.268 110 L C -0.396 176.455 176.870 -0.032 0.000 0.997 110 L CA -1.121 53.698 54.840 -0.035 0.000 0.818 110 L CB 2.340 44.392 42.059 -0.011 0.000 1.310 110 L HN 0.031 nan 8.230 nan 0.000 0.416 111 V N 1.279 121.150 119.914 -0.073 0.000 2.409 111 V HA 0.841 4.959 4.120 -0.003 0.000 0.291 111 V C 0.183 176.275 176.094 -0.004 0.000 1.020 111 V CA -0.346 61.932 62.300 -0.037 0.000 0.848 111 V CB 1.605 33.367 31.823 -0.100 0.000 0.990 111 V HN 0.888 nan 8.190 nan 0.000 0.430 112 G N 4.044 112.879 108.800 0.058 0.000 2.719 112 G HA2 0.517 4.475 3.960 -0.003 0.000 0.298 112 G HA3 0.517 4.475 3.960 -0.003 0.000 0.298 112 G C -1.119 173.825 174.900 0.073 0.000 1.433 112 G CA -0.717 44.430 45.100 0.078 0.000 1.034 112 G HN 0.668 nan 8.290 nan 0.000 0.517 113 N N 1.258 120.009 118.700 0.084 0.000 2.405 113 N HA 0.619 5.357 4.740 -0.003 0.000 0.299 113 N C 0.798 176.286 175.510 -0.036 0.000 1.075 113 N CA 0.477 53.501 53.050 -0.043 0.000 0.884 113 N CB 2.171 40.573 38.487 -0.141 0.000 1.194 113 N HN 1.391 nan 8.380 nan 0.000 0.491 114 A N 1.482 124.281 122.820 -0.035 0.000 5.308 114 A HA -0.356 3.962 4.320 -0.003 0.000 0.321 114 A C 1.284 178.929 177.584 0.102 0.000 1.849 114 A CA 1.581 53.681 52.037 0.105 0.000 0.713 114 A CB -1.774 17.383 19.000 0.261 0.000 1.360 114 A HN 0.866 nan 8.150 nan 0.000 0.384 115 L N 0.439 121.722 121.223 0.101 0.000 2.079 115 L HA 0.081 4.420 4.340 -0.003 0.000 0.210 115 L C 2.545 179.477 176.870 0.102 0.000 1.081 115 L CA 3.336 58.248 54.840 0.119 0.000 0.752 115 L CB -1.090 40.984 42.059 0.026 0.000 0.896 115 L HN 1.094 nan 8.230 nan 0.000 0.433 116 G N -1.374 107.427 108.800 0.001 0.000 2.422 116 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.218 116 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.218 116 G C 1.513 176.436 174.900 0.037 0.000 1.140 116 G CA 0.520 45.607 45.100 -0.021 0.000 0.775 116 G HN 0.585 nan 8.290 nan 0.000 0.545 117 G N 0.863 109.694 108.800 0.051 0.000 2.418 117 G HA2 0.054 4.013 3.960 -0.003 0.000 0.217 117 G HA3 0.054 4.013 3.960 -0.003 0.000 0.217 117 G C 1.763 176.725 174.900 0.103 0.000 1.158 117 G CA 1.307 46.444 45.100 0.062 0.000 0.771 117 G HN 0.539 nan 8.290 nan 0.000 0.545 118 G N 0.189 109.075 108.800 0.144 0.000 2.418 118 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.217 118 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.217 118 G C 1.833 176.831 174.900 0.163 0.000 1.158 118 G CA 1.726 46.940 45.100 0.190 0.000 0.771 118 G HN 0.378 nan 8.290 nan 0.000 0.545 119 T N 1.544 116.187 114.554 0.149 0.000 2.777 119 T HA 0.059 4.408 4.350 -0.003 0.000 0.266 119 T C 2.827 177.583 174.700 0.094 0.000 1.040 119 T CA 1.403 63.566 62.100 0.106 0.000 1.141 119 T CB -0.345 68.564 68.868 0.068 0.000 0.868 119 T HN 0.371 nan 8.240 nan 0.000 0.444 120 A N 1.011 123.874 122.820 0.071 0.000 1.883 120 A HA -0.080 4.239 4.320 -0.003 0.000 0.217 120 A C 2.571 180.242 177.584 0.145 0.000 1.186 120 A CA 1.516 53.599 52.037 0.076 0.000 0.624 120 A CB -1.045 17.985 19.000 0.050 0.000 0.822 120 A HN 0.361 nan 8.150 nan 0.000 0.444 121 V N -0.197 119.790 119.914 0.122 0.000 2.358 121 V HA -0.215 3.903 4.120 -0.003 0.000 0.246 121 V C 2.653 178.798 176.094 0.085 0.000 1.047 121 V CA 2.305 64.670 62.300 0.108 0.000 1.035 121 V CB -0.796 31.092 31.823 0.110 0.000 0.658 121 V HN 0.625 nan 8.190 nan 0.000 0.452 122 R N 0.031 120.584 120.500 0.090 0.000 2.096 122 R HA -0.176 4.162 4.340 -0.003 0.000 0.235 122 R C 2.045 178.365 176.300 0.034 0.000 1.127 122 R CA 1.832 57.954 56.100 0.037 0.000 0.968 122 R CB -0.858 29.469 30.300 0.044 0.000 0.861 122 R HN 0.480 nan 8.270 nan 0.000 0.440 123 F N 0.328 120.262 119.950 -0.027 0.000 2.102 123 F HA -0.069 4.456 4.527 -0.003 0.000 0.298 123 F C 1.993 177.786 175.800 -0.013 0.000 1.105 123 F CA 1.698 59.708 58.000 0.017 0.000 1.239 123 F CB -0.557 38.417 39.000 -0.043 0.000 0.991 123 F HN 0.125 nan 8.300 nan 0.000 0.474 124 A N 0.201 123.094 122.820 0.123 0.000 2.019 124 A HA -0.089 4.230 4.320 -0.003 0.000 0.219 124 A C 2.191 179.707 177.584 -0.114 0.000 1.164 124 A CA 1.667 53.715 52.037 0.018 0.000 0.644 124 A CB -0.977 18.078 19.000 0.091 0.000 0.805 124 A HN 0.521 nan 8.150 nan 0.000 0.449 125 L N -1.114 120.027 121.223 -0.136 0.000 2.162 125 L HA -0.044 4.294 4.340 -0.003 0.000 0.205 125 L C 1.731 178.414 176.870 -0.312 0.000 1.086 125 L CA 0.960 55.684 54.840 -0.193 0.000 0.778 125 L CB -0.351 41.612 42.059 -0.160 0.000 0.928 125 L HN 0.193 nan 8.230 nan 0.000 0.446 126 D N -0.842 119.284 120.400 -0.457 0.000 2.194 126 D HA -0.075 4.563 4.640 -0.003 0.000 0.204 126 D C -0.019 175.634 176.300 -1.079 0.000 0.964 126 D CA 1.209 54.731 54.000 -0.797 0.000 0.846 126 D CB 0.205 40.382 40.800 -1.039 0.000 0.962 126 D HN 0.260 nan 8.370 nan 0.000 0.490 127 Y N -0.943 119.067 120.300 -0.483 0.000 2.511 127 Y HA 0.299 4.848 4.550 -0.002 0.000 0.356 127 Y C -1.855 173.780 175.900 -0.441 0.000 1.002 127 Y CA -2.096 55.681 58.100 -0.538 0.000 1.127 127 Y CB 1.346 39.265 38.460 -0.903 0.000 1.137 127 Y HN -0.101 nan 8.280 nan 0.000 0.652 128 P HA -0.175 nan 4.420 nan 0.000 0.218 128 P C 1.502 178.761 177.300 -0.069 0.000 1.149 128 P CA 1.716 64.737 63.100 -0.132 0.000 0.817 128 P CB 0.411 32.040 31.700 -0.118 0.000 0.785 129 A N -0.425 122.362 122.820 -0.054 0.000 2.119 129 A HA -0.099 4.219 4.320 -0.003 0.000 0.217 129 A C 1.993 179.597 177.584 0.034 0.000 1.153 129 A CA 1.048 53.080 52.037 -0.008 0.000 0.692 129 A CB -0.559 18.439 19.000 -0.004 0.000 0.799 129 A HN 0.005 nan 8.150 nan 0.000 0.458 130 R N -0.472 120.036 120.500 0.015 0.000 2.290 130 R HA 0.320 4.658 4.340 -0.003 0.000 0.197 130 R C 0.491 176.987 176.300 0.327 0.000 0.913 130 R CA 0.759 56.947 56.100 0.146 0.000 1.040 130 R CB -0.707 29.594 30.300 0.002 0.000 0.992 130 R HN 0.379 nan 8.270 nan 0.000 0.500 131 A N 0.681 123.630 122.820 0.216 0.000 2.292 131 A HA 0.690 5.009 4.320 -0.003 0.000 0.319 131 A C 0.536 178.216 177.584 0.161 0.000 1.206 131 A CA -0.221 51.985 52.037 0.281 0.000 0.835 131 A CB 1.076 20.244 19.000 0.280 0.000 1.164 131 A HN 0.217 nan 8.150 nan 0.000 0.505 132 G N 0.956 109.843 108.800 0.145 0.000 2.714 132 G HA2 0.429 4.388 3.960 -0.003 0.000 0.197 132 G HA3 0.429 4.388 3.960 -0.003 0.000 0.197 132 G C 0.103 175.044 174.900 0.068 0.000 1.449 132 G CA -0.907 44.238 45.100 0.075 0.000 1.065 132 G HN 0.842 nan 8.290 nan 0.000 0.575 133 R N -0.679 119.837 120.500 0.027 0.000 2.698 133 R HA 0.245 4.583 4.340 -0.003 0.000 0.266 133 R C -0.520 175.866 176.300 0.144 0.000 1.026 133 R CA 0.312 56.454 56.100 0.070 0.000 1.102 133 R CB 0.189 30.448 30.300 -0.069 0.000 0.978 133 R HN 0.203 nan 8.270 nan 0.000 0.436 134 L N 2.216 123.579 121.223 0.234 0.000 2.346 134 L HA 0.508 4.846 4.340 -0.003 0.000 0.276 134 L C -0.651 176.326 176.870 0.179 0.000 1.006 134 L CA -1.117 53.827 54.840 0.173 0.000 0.817 134 L CB 2.033 44.173 42.059 0.135 0.000 1.272 134 L HN 0.282 nan 8.230 nan 0.000 0.421 135 V N 4.666 124.636 119.914 0.093 0.000 2.378 135 V HA 0.468 4.586 4.120 -0.003 0.000 0.288 135 V C -0.240 175.883 176.094 0.048 0.000 1.016 135 V CA -0.340 61.973 62.300 0.021 0.000 0.840 135 V CB 1.807 33.638 31.823 0.012 0.000 0.994 135 V HN 0.501 nan 8.190 nan 0.000 0.431 136 L N 5.737 126.979 121.223 0.031 0.000 2.372 136 L HA 0.630 4.968 4.340 -0.003 0.000 0.274 136 L C -0.336 176.496 176.870 -0.063 0.000 0.988 136 L CA -0.349 54.498 54.840 0.012 0.000 0.833 136 L CB 1.833 43.910 42.059 0.029 0.000 1.236 136 L HN 0.645 nan 8.230 nan 0.000 0.410 137 M N 3.337 122.874 119.600 -0.105 0.000 2.088 137 M HA 0.455 4.933 4.480 -0.003 0.000 0.346 137 M C 0.906 176.929 176.300 -0.462 0.000 1.111 137 M CA 0.017 55.176 55.300 -0.235 0.000 1.017 137 M CB 1.238 33.732 32.600 -0.177 0.000 1.568 137 M HN 0.798 nan 8.290 nan 0.000 0.445 138 G N 5.632 113.871 108.800 -0.936 0.000 2.424 138 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.294 138 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.294 138 G C -2.663 171.950 174.900 -0.478 0.000 0.939 138 G CA -0.415 43.999 45.100 -1.143 0.000 1.143 138 G HN 0.586 nan 8.290 nan 0.000 0.507 139 P HA 0.331 nan 4.420 nan 0.000 0.271 139 P C 0.953 178.311 177.300 0.097 0.000 1.216 139 P CA 0.632 63.687 63.100 -0.075 0.000 0.776 139 P CB 1.015 32.707 31.700 -0.014 0.000 0.881 140 G N 0.639 109.528 108.800 0.149 0.000 2.588 140 G HA2 0.443 4.401 3.960 -0.003 0.000 0.281 140 G HA3 0.443 4.401 3.960 -0.003 0.000 0.281 140 G C 0.851 175.906 174.900 0.259 0.000 1.236 140 G CA -0.032 45.193 45.100 0.208 0.000 0.969 140 G HN 0.741 nan 8.290 nan 0.000 0.504 141 G N -0.486 108.505 108.800 0.319 0.000 4.655 141 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.220 141 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.220 141 G C 1.363 176.473 174.900 0.350 0.000 1.403 141 G CA 1.391 46.696 45.100 0.343 0.000 0.931 141 G HN 1.750 nan 8.290 nan 0.000 0.654 142 L N 1.821 123.230 121.223 0.309 0.000 2.554 142 L HA 0.553 4.891 4.340 -0.003 0.000 0.226 142 L C 1.376 178.481 176.870 0.392 0.000 1.137 142 L CA 0.804 55.850 54.840 0.343 0.000 0.863 142 L CB -0.827 41.392 42.059 0.265 0.000 0.985 142 L HN 0.892 nan 8.230 nan 0.000 0.451 143 S N 0.541 116.462 115.700 0.368 0.000 2.565 143 S HA 0.619 5.087 4.470 -0.003 0.000 0.274 143 S C -0.226 174.481 174.600 0.179 0.000 1.309 143 S CA -0.550 57.839 58.200 0.315 0.000 1.043 143 S CB 1.530 64.975 63.200 0.407 0.000 0.939 143 S HN 0.350 nan 8.310 nan 0.000 0.504 144 I N 1.723 122.276 120.570 -0.028 0.000 2.512 144 I HA 0.331 4.500 4.170 -0.003 0.000 0.287 144 I C -1.422 174.572 176.117 -0.204 0.000 1.069 144 I CA -0.805 60.340 61.300 -0.257 0.000 1.056 144 I CB 1.422 38.887 38.000 -0.892 0.000 1.229 144 I HN 0.572 nan 8.210 nan 0.000 0.429 145 N N 8.498 127.120 118.700 -0.129 0.000 2.466 145 N HA 0.193 4.931 4.740 -0.003 0.000 0.263 145 N C 1.025 176.437 175.510 -0.164 0.000 1.178 145 N CA -0.030 52.966 53.050 -0.090 0.000 0.983 145 N CB 1.075 39.549 38.487 -0.022 0.000 1.331 145 N HN 0.701 nan 8.380 nan 0.000 0.500 146 L N 0.159 121.236 121.223 -0.243 0.000 2.191 146 L HA -0.105 4.233 4.340 -0.003 0.000 0.212 146 L C 0.877 177.387 176.870 -0.599 0.000 1.103 146 L CA 1.332 55.897 54.840 -0.458 0.000 0.769 146 L CB -0.184 41.523 42.059 -0.587 0.000 0.908 146 L HN 0.358 nan 8.230 nan 0.000 0.438 147 F N -0.836 119.062 119.950 -0.087 0.000 2.592 147 F HA 0.317 4.842 4.527 -0.003 0.000 0.280 147 F C 1.492 177.260 175.800 -0.053 0.000 1.083 147 F CA -0.369 57.591 58.000 -0.066 0.000 1.365 147 F CB -0.203 38.758 39.000 -0.065 0.000 1.100 147 F HN -0.225 nan 8.300 nan 0.000 0.633 148 A N 2.144 125.032 122.820 0.113 0.000 2.454 148 A HA 0.421 4.739 4.320 -0.003 0.000 0.260 148 A C -2.335 175.262 177.584 0.023 0.000 1.106 148 A CA -1.238 50.835 52.037 0.061 0.000 0.780 148 A CB -0.703 18.324 19.000 0.046 0.000 1.044 148 A HN -0.070 nan 8.150 nan 0.000 0.498 149 P HA 0.124 nan 4.420 nan 0.000 0.265 149 P C -0.731 176.571 177.300 0.003 0.000 1.193 149 P CA 0.250 63.354 63.100 0.006 0.000 0.765 149 P CB 0.583 32.289 31.700 0.010 0.000 0.823 150 D N 3.157 123.556 120.400 -0.002 0.000 2.163 150 D HA 0.287 4.925 4.640 -0.003 0.000 0.248 150 D C -1.724 174.577 176.300 0.003 0.000 1.035 150 D CA -1.030 52.970 54.000 0.001 0.000 0.872 150 D CB 0.531 41.331 40.800 0.000 0.000 1.183 150 D HN 0.332 nan 8.370 nan 0.000 0.445 151 P HA 0.108 nan 4.420 nan 0.000 0.275 151 P C 0.047 177.350 177.300 0.005 0.000 1.227 151 P CA -0.363 62.738 63.100 0.003 0.000 0.781 151 P CB 0.560 32.263 31.700 0.005 0.000 0.906 152 T N -1.780 112.776 114.554 0.003 0.000 2.748 152 T HA 0.004 4.352 4.350 -0.003 0.000 0.304 152 T C 1.230 175.931 174.700 0.001 0.000 1.041 152 T CA -0.296 61.805 62.100 0.001 0.000 1.033 152 T CB 0.868 69.733 68.868 -0.005 0.000 0.995 152 T HN 0.573 nan 8.240 nan 0.000 0.536 153 E N 1.081 121.277 120.200 -0.007 0.000 2.086 153 E HA -0.177 4.171 4.350 -0.003 0.000 0.200 153 E C 2.301 178.899 176.600 -0.004 0.000 1.012 153 E CA 1.603 57.998 56.400 -0.008 0.000 0.812 153 E CB -0.986 28.699 29.700 -0.025 0.000 0.743 153 E HN 0.902 nan 8.360 nan 0.000 0.453 154 G N 0.200 108.978 108.800 -0.037 0.000 2.440 154 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.218 154 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.218 154 G C 1.651 176.615 174.900 0.107 0.000 1.154 154 G CA 1.017 46.096 45.100 -0.034 0.000 0.767 154 G HN 0.249 nan 8.290 nan 0.000 0.552 155 V N 0.679 120.626 119.914 0.054 0.000 2.358 155 V HA -0.136 3.982 4.120 -0.003 0.000 0.246 155 V C 2.783 178.922 176.094 0.075 0.000 1.047 155 V CA 2.020 64.358 62.300 0.063 0.000 1.035 155 V CB -0.364 31.464 31.823 0.008 0.000 0.658 155 V HN 0.335 nan 8.190 nan 0.000 0.452 156 K N -0.069 120.368 120.400 0.062 0.000 2.026 156 K HA -0.147 4.171 4.320 -0.003 0.000 0.208 156 K C 2.377 179.037 176.600 0.100 0.000 1.048 156 K CA 1.270 57.594 56.287 0.062 0.000 0.929 156 K CB -0.263 32.262 32.500 0.043 0.000 0.713 156 K HN 0.384 nan 8.250 nan 0.000 0.439 157 R N 0.700 121.288 120.500 0.147 0.000 2.096 157 R HA -0.122 4.216 4.340 -0.003 0.000 0.235 157 R C 2.340 178.791 176.300 0.251 0.000 1.127 157 R CA 0.811 57.042 56.100 0.220 0.000 0.968 157 R CB -0.547 29.909 30.300 0.260 0.000 0.861 157 R HN 0.151 nan 8.270 nan 0.000 0.440 158 L N 1.018 122.376 121.223 0.225 0.000 2.056 158 L HA -0.071 4.267 4.340 -0.003 0.000 0.207 158 L C 2.035 178.931 176.870 0.043 0.000 1.078 158 L CA 1.746 56.559 54.840 -0.045 0.000 0.749 158 L CB -0.570 41.441 42.059 -0.081 0.000 0.901 158 L HN -0.034 nan 8.230 nan 0.000 0.433 159 S N -0.392 115.346 115.700 0.063 0.000 2.368 159 S HA -0.232 4.236 4.470 -0.003 0.000 0.225 159 S C 1.957 176.592 174.600 0.059 0.000 1.030 159 S CA 1.585 59.816 58.200 0.051 0.000 0.999 159 S CB -0.331 62.892 63.200 0.038 0.000 0.844 159 S HN 0.464 nan 8.310 nan 0.000 0.459 160 K N 0.359 120.808 120.400 0.082 0.000 2.057 160 K HA -0.136 4.182 4.320 -0.003 0.000 0.207 160 K C 1.937 178.589 176.600 0.087 0.000 1.049 160 K CA 1.347 57.680 56.287 0.076 0.000 0.931 160 K CB -0.302 32.252 32.500 0.090 0.000 0.714 160 K HN 0.334 nan 8.250 nan 0.000 0.440 161 F N 1.556 121.509 119.950 0.005 0.000 2.134 161 F HA -0.227 4.298 4.527 -0.003 0.000 0.299 161 F C 2.420 178.217 175.800 -0.004 0.000 1.097 161 F CA 1.974 59.977 58.000 0.006 0.000 1.264 161 F CB -0.556 38.428 39.000 -0.028 0.000 1.001 161 F HN 0.158 nan 8.300 nan 0.000 0.479 162 S N -0.747 114.953 115.700 -0.000 0.000 2.423 162 S HA -0.111 4.358 4.470 -0.003 0.000 0.231 162 S C 1.867 176.379 174.600 -0.145 0.000 1.014 162 S CA 1.390 59.539 58.200 -0.085 0.000 0.965 162 S CB -0.904 62.306 63.200 0.017 0.000 0.785 162 S HN 0.193 nan 8.310 nan 0.000 0.495 163 V N 0.721 120.571 119.914 -0.106 0.000 2.725 163 V HA 0.444 4.563 4.120 -0.003 0.000 0.247 163 V C 1.311 177.333 176.094 -0.119 0.000 1.058 163 V CA 1.034 63.282 62.300 -0.086 0.000 1.080 163 V CB -0.110 31.690 31.823 -0.038 0.000 0.713 163 V HN 0.671 nan 8.190 nan 0.000 0.465 164 A N 0.912 123.636 122.820 -0.160 0.000 2.943 164 A HA 0.610 4.928 4.320 -0.003 0.000 0.327 164 A C -2.838 174.588 177.584 -0.264 0.000 1.141 164 A CA -1.072 50.878 52.037 -0.145 0.000 0.773 164 A CB 0.484 19.451 19.000 -0.056 0.000 1.143 164 A HN 0.199 nan 8.150 nan 0.000 0.463 165 P HA 0.151 nan 4.420 nan 0.000 0.237 165 P C 0.276 177.573 177.300 -0.005 0.000 1.788 165 P CA 0.538 63.133 63.100 -0.841 0.000 1.061 165 P CB -0.154 31.116 31.700 -0.716 0.000 1.967 166 T N -2.069 112.572 114.554 0.145 0.000 2.945 166 T HA 0.360 4.708 4.350 -0.003 0.000 0.286 166 T C 1.264 175.980 174.700 0.026 0.000 1.025 166 T CA -1.028 61.161 62.100 0.148 0.000 1.039 166 T CB 1.929 70.818 68.868 0.035 0.000 1.068 166 T HN 0.049 nan 8.240 nan 0.000 0.497 167 R N 0.274 120.414 120.500 -0.599 0.000 2.105 167 R HA -0.140 4.199 4.340 -0.003 0.000 0.239 167 R C 1.738 177.909 176.300 -0.215 0.000 1.135 167 R CA 1.830 57.477 56.100 -0.756 0.000 0.967 167 R CB -0.290 29.541 30.300 -0.781 0.000 0.861 167 R HN 0.774 nan 8.270 nan 0.000 0.442 168 E N 0.381 120.509 120.200 -0.120 0.000 2.051 168 E HA -0.144 4.204 4.350 -0.003 0.000 0.192 168 E C 1.719 178.344 176.600 0.042 0.000 0.991 168 E CA 1.345 57.725 56.400 -0.034 0.000 0.799 168 E CB -0.217 29.468 29.700 -0.025 0.000 0.748 168 E HN 0.343 nan 8.360 nan 0.000 0.449 169 N N 0.071 118.843 118.700 0.120 0.000 2.188 169 N HA -0.114 4.624 4.740 -0.003 0.000 0.184 169 N C 1.670 177.336 175.510 0.260 0.000 1.018 169 N CA 0.519 53.700 53.050 0.219 0.000 0.858 169 N CB -0.247 38.412 38.487 0.287 0.000 0.989 169 N HN 0.106 nan 8.380 nan 0.000 0.426 170 L N 1.735 123.105 121.223 0.245 0.000 2.027 170 L HA -0.085 4.253 4.340 -0.003 0.000 0.206 170 L C 2.210 179.120 176.870 0.067 0.000 1.074 170 L CA 1.705 56.540 54.840 -0.009 0.000 0.745 170 L CB -0.685 41.327 42.059 -0.078 0.000 0.898 170 L HN 0.187 nan 8.230 nan 0.000 0.433 171 E N -0.648 119.577 120.200 0.041 0.000 2.110 171 E HA -0.243 4.105 4.350 -0.003 0.000 0.193 171 E C 2.087 178.696 176.600 0.015 0.000 0.988 171 E CA 1.181 57.592 56.400 0.018 0.000 0.804 171 E CB -0.178 29.514 29.700 -0.013 0.000 0.745 171 E HN 0.590 nan 8.360 nan 0.000 0.458 172 A N 0.657 123.503 122.820 0.043 0.000 1.908 172 A HA -0.196 4.122 4.320 -0.003 0.000 0.218 172 A C 2.036 179.639 177.584 0.031 0.000 1.181 172 A CA 1.485 53.541 52.037 0.032 0.000 0.627 172 A CB -0.982 18.054 19.000 0.060 0.000 0.818 172 A HN 0.553 nan 8.150 nan 0.000 0.445 173 F N 0.685 120.606 119.950 -0.048 0.000 2.102 173 F HA -0.156 4.369 4.527 -0.003 0.000 0.298 173 F C 1.886 177.609 175.800 -0.128 0.000 1.105 173 F CA 1.879 59.836 58.000 -0.072 0.000 1.239 173 F CB -0.348 38.612 39.000 -0.067 0.000 0.991 173 F HN 0.141 nan 8.300 nan 0.000 0.474 174 L N 0.095 121.228 121.223 -0.150 0.000 2.083 174 L HA -0.204 4.134 4.340 -0.003 0.000 0.209 174 L C 2.584 179.186 176.870 -0.446 0.000 1.083 174 L CA 1.409 56.049 54.840 -0.332 0.000 0.752 174 L CB -0.686 41.341 42.059 -0.053 0.000 0.899 174 L HN 0.082 nan 8.230 nan 0.000 0.433 175 R N -0.153 120.179 120.500 -0.279 0.000 2.152 175 R HA -0.102 4.236 4.340 -0.003 0.000 0.232 175 R C 1.822 177.942 176.300 -0.300 0.000 1.117 175 R CA 1.390 57.342 56.100 -0.247 0.000 0.981 175 R CB -0.278 29.932 30.300 -0.150 0.000 0.870 175 R HN 0.402 nan 8.270 nan 0.000 0.451 176 V N -2.284 117.410 119.914 -0.366 0.000 3.577 176 V HA 0.121 4.240 4.120 -0.003 0.000 0.294 176 V C 1.354 177.160 176.094 -0.480 0.000 1.317 176 V CA 0.478 62.567 62.300 -0.351 0.000 1.169 176 V CB 0.212 31.875 31.823 -0.268 0.000 1.011 176 V HN 0.109 nan 8.190 nan 0.000 0.426 177 M N 1.426 120.606 119.600 -0.699 0.000 2.509 177 M HA 0.328 4.806 4.480 -0.003 0.000 0.250 177 M C 0.580 176.456 176.300 -0.707 0.000 1.132 177 M CA 0.744 55.500 55.300 -0.907 0.000 1.080 177 M CB 0.592 32.143 32.600 -1.748 0.000 1.408 177 M HN 0.563 nan 8.290 nan 0.000 0.484 178 V N -3.701 115.929 119.914 -0.474 0.000 2.962 178 V HA 0.356 4.474 4.120 -0.003 0.000 0.313 178 V C 0.467 176.519 176.094 -0.070 0.000 1.099 178 V CA -1.014 61.149 62.300 -0.229 0.000 0.971 178 V CB 1.670 33.367 31.823 -0.210 0.000 1.028 178 V HN 0.220 nan 8.190 nan 0.000 0.430 179 Y N 1.354 121.603 120.300 -0.085 0.000 2.206 179 Y HA 0.190 4.739 4.550 -0.003 0.000 0.292 179 Y C 1.301 177.171 175.900 -0.049 0.000 1.123 179 Y CA 1.720 59.790 58.100 -0.051 0.000 1.142 179 Y CB 0.238 38.692 38.460 -0.010 0.000 1.006 179 Y HN 0.856 nan 8.280 nan 0.000 0.518 180 D N 0.992 121.368 120.400 -0.040 0.000 2.422 180 D HA 0.084 4.722 4.640 -0.003 0.000 0.227 180 D C 0.367 176.602 176.300 -0.107 0.000 1.190 180 D CA 0.120 54.052 54.000 -0.114 0.000 0.905 180 D CB 0.642 41.447 40.800 0.009 0.000 1.034 180 D HN 0.286 nan 8.370 nan 0.000 0.507 181 K N 2.125 122.432 120.400 -0.155 0.000 2.442 181 K HA -0.040 4.278 4.320 -0.003 0.000 0.198 181 K C 1.080 177.631 176.600 -0.082 0.000 1.042 181 K CA 0.217 56.428 56.287 -0.127 0.000 0.958 181 K CB 0.245 32.662 32.500 -0.139 0.000 0.766 181 K HN 0.304 nan 8.250 nan 0.000 0.474 182 N N 1.095 119.754 118.700 -0.068 0.000 2.443 182 N HA -0.108 4.630 4.740 -0.003 0.000 0.184 182 N C 1.401 176.900 175.510 -0.019 0.000 1.037 182 N CA 0.801 53.827 53.050 -0.040 0.000 0.896 182 N CB -0.035 38.432 38.487 -0.033 0.000 0.959 182 N HN 0.219 nan 8.380 nan 0.000 0.442 183 L N 0.205 121.421 121.223 -0.012 0.000 2.291 183 L HA 0.007 4.345 4.340 -0.003 0.000 0.214 183 L C 0.244 177.138 176.870 0.039 0.000 1.120 183 L CA 0.425 55.280 54.840 0.025 0.000 0.799 183 L CB -0.024 42.071 42.059 0.061 0.000 0.925 183 L HN 0.023 nan 8.230 nan 0.000 0.446 184 I N 1.321 121.892 120.570 0.002 0.000 2.227 184 I HA 0.053 4.221 4.170 -0.003 0.000 0.297 184 I C 0.870 176.991 176.117 0.007 0.000 1.173 184 I CA 0.113 61.418 61.300 0.008 0.000 1.356 184 I CB -0.841 37.133 38.000 -0.044 0.000 1.485 184 I HN 0.092 nan 8.210 nan 0.000 0.604 185 T N 3.041 117.609 114.554 0.024 0.000 2.849 185 T HA 0.346 4.694 4.350 -0.003 0.000 0.284 185 T C -1.618 173.093 174.700 0.018 0.000 1.004 185 T CA -1.529 60.579 62.100 0.015 0.000 1.021 185 T CB 1.319 70.197 68.868 0.017 0.000 1.013 185 T HN 0.155 nan 8.240 nan 0.000 0.527 186 P HA -0.051 nan 4.420 nan 0.000 0.216 186 P C 1.224 178.540 177.300 0.026 0.000 1.150 186 P CA 0.983 64.090 63.100 0.012 0.000 0.837 186 P CB 0.055 31.759 31.700 0.006 0.000 0.786 187 E N -0.762 119.454 120.200 0.027 0.000 2.077 187 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 187 E C 1.854 178.482 176.600 0.048 0.000 0.989 187 E CA 0.741 57.162 56.400 0.034 0.000 0.800 187 E CB -1.148 28.568 29.700 0.026 0.000 0.746 187 E HN 0.111 nan 8.360 nan 0.000 0.452 188 L N 0.167 121.421 121.223 0.051 0.000 2.017 188 L HA -0.142 4.196 4.340 -0.003 0.000 0.208 188 L C 2.033 178.956 176.870 0.089 0.000 1.073 188 L CA 1.401 56.283 54.840 0.071 0.000 0.745 188 L CB -0.420 41.693 42.059 0.090 0.000 0.894 188 L HN 0.017 nan 8.230 nan 0.000 0.432 189 V N 0.067 120.027 119.914 0.076 0.000 2.255 189 V HA -0.308 3.810 4.120 -0.003 0.000 0.247 189 V C 2.344 178.508 176.094 0.117 0.000 1.051 189 V CA 2.062 64.411 62.300 0.081 0.000 1.018 189 V CB -0.886 30.958 31.823 0.035 0.000 0.641 189 V HN 0.460 nan 8.190 nan 0.000 0.445 190 D N -0.505 119.954 120.400 0.098 0.000 2.104 190 D HA -0.228 4.411 4.640 -0.003 0.000 0.194 190 D C 2.182 178.578 176.300 0.160 0.000 0.994 190 D CA 1.835 55.917 54.000 0.137 0.000 0.830 190 D CB -0.254 40.600 40.800 0.090 0.000 0.959 190 D HN 0.607 nan 8.370 nan 0.000 0.452 191 Q N 0.368 120.233 119.800 0.108 0.000 2.050 191 Q HA -0.142 4.196 4.340 -0.003 0.000 0.202 191 Q C 2.083 178.138 176.000 0.091 0.000 0.980 191 Q CA 1.275 57.129 55.803 0.085 0.000 0.840 191 Q CB 0.209 28.982 28.738 0.059 0.000 0.898 191 Q HN -0.021 nan 8.270 nan 0.000 0.424 192 R N -0.364 120.201 120.500 0.109 0.000 2.092 192 R HA -0.105 4.234 4.340 -0.003 0.000 0.231 192 R C 2.123 178.491 176.300 0.114 0.000 1.119 192 R CA 1.071 57.229 56.100 0.097 0.000 0.970 192 R CB -0.778 29.591 30.300 0.115 0.000 0.864 192 R HN 0.372 nan 8.270 nan 0.000 0.440 193 F N 1.546 121.509 119.950 0.021 0.000 2.146 193 F HA -0.098 4.427 4.527 -0.002 0.000 0.298 193 F C 2.214 178.064 175.800 0.082 0.000 1.096 193 F CA 1.103 59.138 58.000 0.059 0.000 1.275 193 F CB -0.421 38.628 39.000 0.082 0.000 1.008 193 F HN 0.016 nan 8.300 nan 0.000 0.480 194 A N 0.499 123.322 122.820 0.005 0.000 1.940 194 A HA -0.151 4.167 4.320 -0.003 0.000 0.219 194 A C 2.287 179.802 177.584 -0.115 0.000 1.176 194 A CA 1.978 53.960 52.037 -0.091 0.000 0.631 194 A CB -1.121 17.886 19.000 0.011 0.000 0.814 194 A HN 0.497 nan 8.150 nan 0.000 0.446 195 L N -1.305 119.884 121.223 -0.057 0.000 2.095 195 L HA -0.041 4.298 4.340 -0.003 0.000 0.204 195 L C 2.974 179.811 176.870 -0.054 0.000 1.080 195 L CA 0.895 55.706 54.840 -0.049 0.000 0.759 195 L CB -0.445 41.602 42.059 -0.019 0.000 0.914 195 L HN 0.386 nan 8.230 nan 0.000 0.439 196 A N -0.138 122.657 122.820 -0.043 0.000 2.014 196 A HA -0.114 4.204 4.320 -0.003 0.000 0.218 196 A C 2.300 179.935 177.584 0.085 0.000 1.163 196 A CA 1.466 53.523 52.037 0.033 0.000 0.652 196 A CB -0.391 18.600 19.000 -0.016 0.000 0.808 196 A HN 0.468 nan 8.150 nan 0.000 0.449 197 S N -0.242 115.386 115.700 -0.120 0.000 2.577 197 S HA 0.098 4.567 4.470 -0.003 0.000 0.219 197 S C 0.883 175.381 174.600 -0.170 0.000 0.962 197 S CA 0.411 58.486 58.200 -0.209 0.000 0.921 197 S CB -1.201 61.590 63.200 -0.681 0.000 0.789 197 S HN 0.651 nan 8.310 nan 0.000 0.497 198 T N -0.078 114.405 114.554 -0.118 0.000 2.856 198 T HA 0.296 4.645 4.350 -0.003 0.000 0.306 198 T C -1.749 172.917 174.700 -0.057 0.000 1.062 198 T CA -1.101 60.951 62.100 -0.080 0.000 1.083 198 T CB 0.405 69.239 68.868 -0.056 0.000 0.984 198 T HN -0.071 nan 8.240 nan 0.000 0.542 199 P HA -0.153 nan 4.420 nan 0.000 0.215 199 P C 1.812 179.099 177.300 -0.023 0.000 1.157 199 P CA 1.238 64.319 63.100 -0.033 0.000 0.868 199 P CB -0.018 31.669 31.700 -0.022 0.000 0.788 200 E N -0.233 119.959 120.200 -0.014 0.000 2.077 200 E HA -0.137 4.212 4.350 -0.003 0.000 0.193 200 E C 1.812 178.402 176.600 -0.016 0.000 0.989 200 E CA 1.590 57.989 56.400 -0.002 0.000 0.800 200 E CB -1.311 28.396 29.700 0.012 0.000 0.746 200 E HN 0.133 nan 8.360 nan 0.000 0.452 201 S N 1.198 116.878 115.700 -0.033 0.000 2.368 201 S HA 0.005 4.473 4.470 -0.003 0.000 0.224 201 S C 2.165 176.740 174.600 -0.043 0.000 1.029 201 S CA 0.944 59.110 58.200 -0.057 0.000 0.988 201 S CB -0.246 62.927 63.200 -0.045 0.000 0.838 201 S HN 0.212 nan 8.310 nan 0.000 0.462 202 L N 0.869 122.076 121.223 -0.028 0.000 2.056 202 L HA -0.118 4.220 4.340 -0.003 0.000 0.207 202 L C 2.702 179.557 176.870 -0.024 0.000 1.078 202 L CA 1.152 55.974 54.840 -0.029 0.000 0.749 202 L CB -1.238 40.784 42.059 -0.061 0.000 0.901 202 L HN 0.285 nan 8.230 nan 0.000 0.433 203 T N 0.096 114.638 114.554 -0.019 0.000 2.635 203 T HA -0.276 4.072 4.350 -0.003 0.000 0.267 203 T C 1.988 176.697 174.700 0.015 0.000 1.040 203 T CA 1.722 63.821 62.100 -0.003 0.000 1.156 203 T CB -0.279 68.592 68.868 0.005 0.000 0.863 203 T HN 0.482 nan 8.240 nan 0.000 0.430 204 A N 1.587 124.413 122.820 0.009 0.000 1.858 204 A HA -0.157 4.161 4.320 -0.003 0.000 0.216 204 A C 2.654 180.252 177.584 0.023 0.000 1.190 204 A CA 2.683 54.740 52.037 0.033 0.000 0.617 204 A CB -1.492 17.473 19.000 -0.059 0.000 0.827 204 A HN 0.667 nan 8.150 nan 0.000 0.443 205 T N -1.554 112.977 114.554 -0.039 0.000 2.665 205 T HA -0.255 4.094 4.350 -0.003 0.000 0.268 205 T C 1.956 176.685 174.700 0.049 0.000 1.035 205 T CA 1.641 63.737 62.100 -0.006 0.000 1.151 205 T CB -0.419 68.456 68.868 0.011 0.000 0.862 205 T HN 0.469 nan 8.240 nan 0.000 0.438 206 R N 1.610 122.130 120.500 0.033 0.000 2.094 206 R HA 0.053 4.391 4.340 -0.003 0.000 0.239 206 R C 3.030 179.362 176.300 0.054 0.000 1.137 206 R CA 1.658 57.778 56.100 0.034 0.000 0.943 206 R CB -0.996 29.308 30.300 0.007 0.000 0.850 206 R HN 0.574 nan 8.270 nan 0.000 0.433 207 A N 0.720 123.570 122.820 0.050 0.000 1.978 207 A HA -0.196 4.122 4.320 -0.003 0.000 0.220 207 A C 2.091 179.755 177.584 0.133 0.000 1.170 207 A CA 1.502 53.532 52.037 -0.012 0.000 0.636 207 A CB -0.509 18.448 19.000 -0.072 0.000 0.810 207 A HN 0.295 nan 8.150 nan 0.000 0.448 208 M N 0.005 119.787 119.600 0.304 0.000 2.064 208 M HA -0.076 4.402 4.480 -0.003 0.000 0.260 208 M C 2.158 178.702 176.300 0.406 0.000 1.073 208 M CA 2.217 57.763 55.300 0.410 0.000 1.124 208 M CB -1.493 31.185 32.600 0.131 0.000 1.326 208 M HN 0.351 nan 8.290 nan 0.000 0.410 209 G N 1.307 110.260 108.800 0.254 0.000 2.440 209 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.218 209 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.218 209 G C 1.514 176.579 174.900 0.275 0.000 1.154 209 G CA 1.527 46.764 45.100 0.227 0.000 0.767 209 G HN 0.736 nan 8.290 nan 0.000 0.552 210 K N 0.835 121.352 120.400 0.194 0.000 2.217 210 K HA 0.007 4.325 4.320 -0.003 0.000 0.202 210 K C 2.410 179.125 176.600 0.191 0.000 1.051 210 K CA 1.685 58.063 56.287 0.152 0.000 0.952 210 K CB -0.372 32.169 32.500 0.070 0.000 0.736 210 K HN 0.325 nan 8.250 nan 0.000 0.453 211 S N 0.326 116.164 115.700 0.229 0.000 2.469 211 S HA -0.113 4.356 4.470 -0.003 0.000 0.238 211 S C 1.546 176.261 174.600 0.192 0.000 0.998 211 S CA 0.473 58.792 58.200 0.199 0.000 0.957 211 S CB -0.673 62.713 63.200 0.310 0.000 0.764 211 S HN 0.390 nan 8.310 nan 0.000 0.514 212 F N 1.439 121.512 119.950 0.204 0.000 2.661 212 F HA 0.394 4.919 4.527 -0.003 0.000 0.298 212 F C 2.229 178.152 175.800 0.204 0.000 1.137 212 F CA 0.511 58.639 58.000 0.214 0.000 1.454 212 F CB 0.010 39.125 39.000 0.190 0.000 1.103 212 F HN 0.379 nan 8.300 nan 0.000 0.577 213 A N -0.304 122.696 122.820 0.300 0.000 2.503 213 A HA 0.503 4.822 4.320 -0.003 0.000 0.263 213 A C 1.280 178.956 177.584 0.154 0.000 1.258 213 A CA 0.241 52.385 52.037 0.179 0.000 0.936 213 A CB -0.885 18.178 19.000 0.105 0.000 1.070 213 A HN 0.222 nan 8.150 nan 0.000 0.522 214 G N -1.781 107.135 108.800 0.195 0.000 2.535 214 G HA2 0.420 4.378 3.960 -0.003 0.000 0.282 214 G HA3 0.420 4.378 3.960 -0.003 0.000 0.282 214 G C 1.189 176.240 174.900 0.252 0.000 1.350 214 G CA 0.144 45.341 45.100 0.161 0.000 1.039 214 G HN 0.572 nan 8.290 nan 0.000 0.509 215 A N -0.478 122.446 122.820 0.175 0.000 2.019 215 A HA -0.004 4.314 4.320 -0.003 0.000 0.219 215 A C 1.539 179.197 177.584 0.124 0.000 1.164 215 A CA 2.037 54.186 52.037 0.186 0.000 0.644 215 A CB -0.290 18.765 19.000 0.092 0.000 0.805 215 A HN 0.561 nan 8.150 nan 0.000 0.449 216 D N -0.603 119.831 120.400 0.058 0.000 2.587 216 D HA 0.102 4.740 4.640 -0.003 0.000 0.233 216 D C 0.881 177.113 176.300 -0.114 0.000 1.213 216 D CA -0.352 53.597 54.000 -0.084 0.000 0.827 216 D CB -1.168 39.602 40.800 -0.050 0.000 1.006 216 D HN 0.546 nan 8.370 nan 0.000 0.490 217 F N 0.301 120.264 119.950 0.021 0.000 2.250 217 F HA 0.003 4.529 4.527 -0.003 0.000 0.301 217 F C 1.702 177.527 175.800 0.042 0.000 1.077 217 F CA 0.595 58.624 58.000 0.050 0.000 1.348 217 F CB -0.526 38.528 39.000 0.090 0.000 1.040 217 F HN -0.065 nan 8.300 nan 0.000 0.509 218 E N 0.944 120.614 120.200 -0.884 0.000 2.204 218 E HA -0.159 4.190 4.350 -0.003 0.000 0.195 218 E C 2.399 178.855 176.600 -0.239 0.000 0.990 218 E CA 0.771 56.855 56.400 -0.527 0.000 0.821 218 E CB -0.265 29.067 29.700 -0.613 0.000 0.750 218 E HN 0.579 nan 8.360 nan 0.000 0.477 219 A N 0.671 123.370 122.820 -0.202 0.000 2.070 219 A HA -0.099 4.219 4.320 -0.003 0.000 0.220 219 A C 2.247 179.798 177.584 -0.056 0.000 1.159 219 A CA 1.510 53.470 52.037 -0.129 0.000 0.656 219 A CB -0.567 18.363 19.000 -0.117 0.000 0.800 219 A HN 0.340 nan 8.150 nan 0.000 0.453 220 G N -1.371 107.436 108.800 0.011 0.000 2.712 220 G HA2 0.184 4.143 3.960 -0.003 0.000 0.212 220 G HA3 0.184 4.143 3.960 -0.003 0.000 0.212 220 G C 0.840 175.871 174.900 0.217 0.000 1.142 220 G CA 0.041 45.233 45.100 0.154 0.000 0.789 220 G HN 0.479 nan 8.290 nan 0.000 0.535 221 M N 1.275 120.918 119.600 0.072 0.000 3.590 221 M HA 0.356 4.834 4.480 -0.003 0.000 0.214 221 M C 1.218 177.290 176.300 -0.380 0.000 1.306 221 M CA -0.160 55.098 55.300 -0.070 0.000 1.479 221 M CB 0.547 33.053 32.600 -0.157 0.000 1.083 221 M HN 0.071 nan 8.290 nan 0.000 0.617 222 M N 0.258 119.820 119.600 -0.064 0.000 2.562 222 M HA -0.064 4.414 4.480 -0.003 0.000 0.257 222 M C 1.678 177.973 176.300 -0.009 0.000 1.099 222 M CA 1.018 56.290 55.300 -0.048 0.000 1.099 222 M CB -0.209 32.436 32.600 0.074 0.000 1.427 222 M HN 0.727 nan 8.290 nan 0.000 0.489 223 W N 0.912 122.281 121.300 0.115 0.000 2.468 223 W HA -0.104 4.555 4.660 -0.003 0.000 0.262 223 W C 1.068 177.659 176.519 0.119 0.000 1.241 223 W CA 0.453 57.866 57.345 0.114 0.000 1.232 223 W CB -1.182 28.341 29.460 0.105 0.000 1.124 223 W HN 0.243 nan 8.180 nan 0.000 0.597 224 R N 0.863 121.071 120.500 -0.487 0.000 2.275 224 R HA 0.011 4.350 4.340 -0.003 0.000 0.199 224 R C 1.431 177.725 176.300 -0.010 0.000 0.989 224 R CA 1.119 57.002 56.100 -0.362 0.000 1.016 224 R CB 0.006 29.918 30.300 -0.646 0.000 0.918 224 R HN 0.340 nan 8.270 nan 0.000 0.473 225 E N -0.272 119.908 120.200 -0.034 0.000 2.508 225 E HA -0.029 4.319 4.350 -0.003 0.000 0.217 225 E C 1.543 178.039 176.600 -0.174 0.000 0.896 225 E CA 0.252 56.591 56.400 -0.102 0.000 1.118 225 E CB 0.786 30.391 29.700 -0.158 0.000 1.133 225 E HN 0.125 nan 8.360 nan 0.000 0.526 226 V N 0.547 120.461 119.914 -0.001 0.000 3.078 226 V HA -0.220 3.898 4.120 -0.003 0.000 0.265 226 V C 2.226 178.325 176.094 0.009 0.000 1.122 226 V CA 1.249 63.552 62.300 0.005 0.000 1.141 226 V CB -1.526 30.357 31.823 0.099 0.000 0.735 226 V HN 0.393 nan 8.190 nan 0.000 0.498 227 Y N 1.616 121.941 120.300 0.042 0.000 2.465 227 Y HA 0.017 4.566 4.550 -0.003 0.000 0.289 227 Y C 2.281 178.194 175.900 0.021 0.000 1.150 227 Y CA 1.219 59.341 58.100 0.036 0.000 1.293 227 Y CB -0.754 37.726 38.460 0.033 0.000 0.977 227 Y HN 0.153 nan 8.280 nan 0.000 0.556 228 R N 0.723 120.843 120.500 -0.633 0.000 2.275 228 R HA 0.229 4.567 4.340 -0.003 0.000 0.199 228 R C 0.144 176.330 176.300 -0.190 0.000 0.989 228 R CA -0.040 55.774 56.100 -0.477 0.000 1.016 228 R CB -0.017 29.941 30.300 -0.569 0.000 0.918 228 R HN 0.294 nan 8.270 nan 0.000 0.473 229 L N 1.493 122.648 121.223 -0.113 0.000 2.462 229 L HA 0.090 4.428 4.340 -0.003 0.000 0.272 229 L C 1.383 178.252 176.870 -0.003 0.000 1.166 229 L CA 0.238 55.056 54.840 -0.038 0.000 0.880 229 L CB 0.663 42.727 42.059 0.008 0.000 1.142 229 L HN 0.092 nan 8.230 nan 0.000 0.473 230 R N 1.490 121.990 120.500 -0.000 0.000 2.308 230 R HA 0.044 4.382 4.340 -0.003 0.000 0.202 230 R C 0.351 176.669 176.300 0.030 0.000 0.898 230 R CA -0.063 56.045 56.100 0.014 0.000 1.046 230 R CB 0.395 30.696 30.300 0.002 0.000 1.026 230 R HN 0.660 nan 8.270 nan 0.000 0.512 231 Q N 1.780 121.604 119.800 0.041 0.000 2.256 231 Q HA 0.340 4.678 4.340 -0.003 0.000 0.232 231 Q C -2.650 173.406 176.000 0.092 0.000 0.965 231 Q CA -2.450 53.385 55.803 0.052 0.000 0.908 231 Q CB 0.301 29.073 28.738 0.056 0.000 1.209 231 Q HN -0.217 nan 8.270 nan 0.000 0.489 232 P HA 0.090 nan 4.420 nan 0.000 0.268 232 P C -0.979 176.546 177.300 0.376 0.000 1.205 232 P CA -0.045 63.187 63.100 0.220 0.000 0.771 232 P CB 0.660 32.428 31.700 0.114 0.000 0.858 233 V N 4.347 124.481 119.914 0.368 0.000 2.569 233 V HA 0.262 4.380 4.120 -0.003 0.000 0.301 233 V C -0.502 175.597 176.094 0.008 0.000 1.044 233 V CA -0.640 61.800 62.300 0.233 0.000 0.874 233 V CB 1.866 33.778 31.823 0.149 0.000 1.002 233 V HN 0.320 nan 8.190 nan 0.000 0.424 234 L N 6.786 127.798 121.223 -0.353 0.000 2.262 234 L HA 0.586 4.924 4.340 -0.003 0.000 0.288 234 L C -0.557 176.207 176.870 -0.177 0.000 1.035 234 L CA 0.167 54.673 54.840 -0.556 0.000 0.820 234 L CB 0.837 42.108 42.059 -1.314 0.000 1.204 234 L HN 0.544 nan 8.230 nan 0.000 0.424 235 L N 6.564 127.781 121.223 -0.010 0.000 2.290 235 L HA 0.436 4.774 4.340 -0.003 0.000 0.284 235 L C -0.338 176.643 176.870 0.185 0.000 1.078 235 L CA -0.062 54.872 54.840 0.156 0.000 0.815 235 L CB 0.741 42.995 42.059 0.324 0.000 1.162 235 L HN 0.542 nan 8.230 nan 0.000 0.435 236 I N 2.653 123.323 120.570 0.166 0.000 2.436 236 I HA 0.390 4.558 4.170 -0.003 0.000 0.289 236 I C -0.842 175.399 176.117 0.208 0.000 1.010 236 I CA -0.431 61.003 61.300 0.222 0.000 1.098 236 I CB 2.026 40.180 38.000 0.257 0.000 1.266 236 I HN 0.538 nan 8.210 nan 0.000 0.434 237 W N 3.973 125.358 121.300 0.142 0.000 2.915 237 W HA 0.508 5.167 4.660 -0.002 0.000 0.337 237 W C -0.096 176.536 176.519 0.188 0.000 1.102 237 W CA -0.852 56.576 57.345 0.138 0.000 1.224 237 W CB 2.565 32.072 29.460 0.079 0.000 1.416 237 W HN 0.532 nan 8.180 nan 0.000 0.503 238 G N 2.666 111.695 108.800 0.380 0.000 2.355 238 G HA2 0.133 4.091 3.960 -0.003 0.000 0.276 238 G HA3 0.133 4.091 3.960 -0.003 0.000 0.276 238 G C 0.777 175.859 174.900 0.304 0.000 1.198 238 G CA -0.371 44.918 45.100 0.316 0.000 0.876 238 G HN 0.698 nan 8.290 nan 0.000 0.478 239 R N 1.314 121.925 120.500 0.186 0.000 2.127 239 R HA -0.110 4.228 4.340 -0.003 0.000 0.238 239 R C 1.025 177.378 176.300 0.089 0.000 1.134 239 R CA 1.561 57.719 56.100 0.097 0.000 0.975 239 R CB 0.115 30.422 30.300 0.012 0.000 0.865 239 R HN 0.533 nan 8.270 nan 0.000 0.447 240 E N 0.740 120.991 120.200 0.085 0.000 2.394 240 E HA 0.035 4.384 4.350 -0.003 0.000 0.191 240 E C -0.970 175.704 176.600 0.122 0.000 1.044 240 E CA -0.130 56.331 56.400 0.100 0.000 0.939 240 E CB 0.269 30.055 29.700 0.143 0.000 1.089 240 E HN 0.195 nan 8.360 nan 0.000 0.456 241 D N 0.925 121.432 120.400 0.179 0.000 2.434 241 D HA -0.020 4.618 4.640 -0.003 0.000 0.252 241 D C 0.430 176.785 176.300 0.091 0.000 1.185 241 D CA 0.379 54.488 54.000 0.181 0.000 0.886 241 D CB 0.572 41.584 40.800 0.354 0.000 1.148 241 D HN 0.117 nan 8.370 nan 0.000 0.483 242 R N 2.537 123.028 120.500 -0.015 0.000 2.362 242 R HA 0.110 4.448 4.340 -0.003 0.000 0.227 242 R C 1.374 177.608 176.300 -0.111 0.000 0.905 242 R CA -0.124 55.945 56.100 -0.052 0.000 1.067 242 R CB 0.763 31.015 30.300 -0.080 0.000 1.078 242 R HN 0.284 nan 8.270 nan 0.000 0.516 243 V N 0.424 120.208 119.914 -0.216 0.000 2.490 243 V HA 0.037 4.155 4.120 -0.003 0.000 0.238 243 V C 0.321 176.331 176.094 -0.140 0.000 1.056 243 V CA 0.841 62.967 62.300 -0.289 0.000 1.075 243 V CB 0.050 31.451 31.823 -0.703 0.000 0.746 243 V HN 0.198 nan 8.190 nan 0.000 0.479 244 N N 1.005 119.658 118.700 -0.079 0.000 2.776 244 N HA 0.375 5.113 4.740 -0.003 0.000 0.245 244 N C -2.899 172.862 175.510 0.418 0.000 1.121 244 N CA -1.398 51.759 53.050 0.179 0.000 0.852 244 N CB 1.452 40.081 38.487 0.236 0.000 1.142 244 N HN 0.267 nan 8.380 nan 0.000 0.514 245 P HA 0.062 nan 4.420 nan 0.000 0.274 245 P C 1.311 178.689 177.300 0.130 0.000 1.256 245 P CA -0.659 62.577 63.100 0.228 0.000 0.795 245 P CB 1.206 32.961 31.700 0.092 0.000 1.038 246 L N 1.614 122.788 121.223 -0.082 0.000 2.127 246 L HA -0.191 4.147 4.340 -0.003 0.000 0.211 246 L C 1.618 178.182 176.870 -0.510 0.000 1.089 246 L CA 2.048 56.554 54.840 -0.558 0.000 0.757 246 L CB -1.423 40.458 42.059 -0.296 0.000 0.899 246 L HN 0.371 nan 8.230 nan 0.000 0.434 247 D N -1.471 118.809 120.400 -0.199 0.000 2.311 247 D HA -0.161 4.477 4.640 -0.003 0.000 0.212 247 D C 1.992 178.188 176.300 -0.173 0.000 0.972 247 D CA 1.073 55.018 54.000 -0.093 0.000 0.887 247 D CB -0.749 40.146 40.800 0.158 0.000 0.915 247 D HN 0.463 nan 8.370 nan 0.000 0.497 248 G N 0.477 109.156 108.800 -0.201 0.000 2.598 248 G HA2 0.027 3.986 3.960 -0.003 0.000 0.215 248 G HA3 0.027 3.986 3.960 -0.003 0.000 0.215 248 G C 1.640 176.420 174.900 -0.201 0.000 1.131 248 G CA 0.595 45.638 45.100 -0.095 0.000 0.785 248 G HN 0.482 nan 8.290 nan 0.000 0.539 249 A N 0.236 122.663 122.820 -0.655 0.000 2.123 249 A HA 0.318 4.636 4.320 -0.003 0.000 0.214 249 A C 2.256 179.713 177.584 -0.212 0.000 1.152 249 A CA 0.351 52.005 52.037 -0.639 0.000 0.728 249 A CB -0.132 18.191 19.000 -1.128 0.000 0.814 249 A HN 0.346 nan 8.150 nan 0.000 0.464 250 L N -0.739 120.374 121.223 -0.183 0.000 2.056 250 L HA -0.123 4.216 4.340 -0.003 0.000 0.207 250 L C 2.419 179.272 176.870 -0.027 0.000 1.078 250 L CA 0.918 55.700 54.840 -0.096 0.000 0.749 250 L CB -0.629 41.379 42.059 -0.085 0.000 0.901 250 L HN 0.214 nan 8.230 nan 0.000 0.433 251 V N 0.205 120.112 119.914 -0.011 0.000 2.358 251 V HA -0.251 3.867 4.120 -0.003 0.000 0.246 251 V C 2.789 178.955 176.094 0.120 0.000 1.047 251 V CA 1.751 64.086 62.300 0.059 0.000 1.035 251 V CB -0.856 31.022 31.823 0.091 0.000 0.658 251 V HN 0.457 nan 8.190 nan 0.000 0.452 252 A N 0.001 122.905 122.820 0.140 0.000 1.877 252 A HA -0.209 4.109 4.320 -0.003 0.000 0.216 252 A C 2.173 179.831 177.584 0.123 0.000 1.186 252 A CA 2.134 54.271 52.037 0.166 0.000 0.620 252 A CB -0.622 18.504 19.000 0.209 0.000 0.822 252 A HN 0.452 nan 8.150 nan 0.000 0.443 253 L N -0.129 121.145 121.223 0.084 0.000 2.046 253 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 253 L C 2.258 179.163 176.870 0.058 0.000 1.077 253 L CA 2.816 57.692 54.840 0.060 0.000 0.747 253 L CB -0.577 41.491 42.059 0.015 0.000 0.896 253 L HN 0.380 nan 8.230 nan 0.000 0.432 254 K N -0.788 119.643 120.400 0.052 0.000 2.057 254 K HA -0.107 4.211 4.320 -0.003 0.000 0.206 254 K C 1.884 178.528 176.600 0.074 0.000 1.050 254 K CA 2.070 58.387 56.287 0.051 0.000 0.935 254 K CB -0.515 32.008 32.500 0.039 0.000 0.715 254 K HN 0.581 nan 8.250 nan 0.000 0.439 255 T N -2.283 112.334 114.554 0.106 0.000 3.014 255 T HA 0.281 4.629 4.350 -0.003 0.000 0.250 255 T C 0.801 175.595 174.700 0.156 0.000 1.060 255 T CA -0.275 61.909 62.100 0.139 0.000 1.040 255 T CB -0.151 68.831 68.868 0.188 0.000 0.971 255 T HN 0.043 nan 8.240 nan 0.000 0.497 256 I N 3.317 123.967 120.570 0.133 0.000 2.363 256 I HA 0.222 4.390 4.170 -0.003 0.000 0.292 256 I C -1.542 174.636 176.117 0.102 0.000 1.075 256 I CA -2.343 59.028 61.300 0.118 0.000 1.333 256 I CB 1.609 39.678 38.000 0.115 0.000 1.415 256 I HN -0.021 nan 8.210 nan 0.000 0.502 257 P HA -0.138 nan 4.420 nan 0.000 0.216 257 P C 0.636 177.982 177.300 0.078 0.000 1.153 257 P CA 1.481 64.630 63.100 0.081 0.000 0.858 257 P CB 0.144 31.888 31.700 0.073 0.000 0.789 258 R N -0.965 119.588 120.500 0.087 0.000 2.831 258 R HA 0.453 4.792 4.340 -0.003 0.000 0.337 258 R C 0.177 176.555 176.300 0.129 0.000 1.200 258 R CA -0.462 55.697 56.100 0.100 0.000 1.088 258 R CB 0.239 30.595 30.300 0.094 0.000 1.397 258 R HN 0.100 nan 8.270 nan 0.000 0.581 259 A N 1.058 123.943 122.820 0.110 0.000 2.386 259 A HA 0.233 4.551 4.320 -0.003 0.000 0.248 259 A C -0.076 177.561 177.584 0.088 0.000 1.082 259 A CA 0.118 52.218 52.037 0.105 0.000 0.789 259 A CB 0.504 19.560 19.000 0.093 0.000 1.025 259 A HN 0.312 nan 8.150 nan 0.000 0.490 260 Q N -0.665 119.169 119.800 0.056 0.000 2.451 260 Q HA 0.659 4.997 4.340 -0.003 0.000 0.281 260 Q C -1.645 174.362 176.000 0.012 0.000 1.099 260 Q CA -0.833 54.987 55.803 0.027 0.000 0.806 260 Q CB 2.481 31.225 28.738 0.011 0.000 1.419 260 Q HN 0.630 nan 8.270 nan 0.000 0.427 261 L N 0.625 121.859 121.223 0.017 0.000 2.408 261 L HA 0.524 4.863 4.340 -0.003 0.000 0.268 261 L C -1.796 175.083 176.870 0.015 0.000 0.986 261 L CA -0.252 54.612 54.840 0.040 0.000 0.820 261 L CB 1.849 43.920 42.059 0.020 0.000 1.303 261 L HN 0.706 nan 8.230 nan 0.000 0.411 262 H N 3.011 122.047 119.070 -0.056 0.000 2.547 262 H HA 0.776 5.330 4.556 -0.003 0.000 0.342 262 H C -1.517 173.697 175.328 -0.190 0.000 1.048 262 H CA -0.512 55.428 56.048 -0.181 0.000 1.204 262 H CB 1.730 31.328 29.762 -0.274 0.000 1.493 262 H HN 0.482 nan 8.280 nan 0.000 0.511 263 V N 5.909 125.568 119.914 -0.426 0.000 2.495 263 V HA 0.302 4.421 4.120 -0.003 0.000 0.298 263 V C -0.773 175.138 176.094 -0.305 0.000 1.031 263 V CA -0.674 61.514 62.300 -0.187 0.000 0.871 263 V CB 1.133 32.886 31.823 -0.115 0.000 0.988 263 V HN 0.605 nan 8.190 nan 0.000 0.432 264 F N 2.412 122.444 119.950 0.137 0.000 2.411 264 F HA 0.662 5.187 4.527 -0.003 0.000 0.352 264 F C 1.063 176.870 175.800 0.012 0.000 1.123 264 F CA -0.507 57.553 58.000 0.100 0.000 1.044 264 F CB 1.469 40.549 39.000 0.133 0.000 1.135 264 F HN 0.603 nan 8.300 nan 0.000 0.461 265 G N 1.578 110.457 108.800 0.132 0.000 2.544 265 G HA2 0.329 4.287 3.960 -0.003 0.000 0.242 265 G HA3 0.329 4.287 3.960 -0.003 0.000 0.242 265 G C -0.288 174.549 174.900 -0.105 0.000 1.247 265 G CA -0.360 44.732 45.100 -0.012 0.000 0.840 265 G HN 0.793 nan 8.290 nan 0.000 0.578 266 Q N -1.941 117.617 119.800 -0.405 0.000 2.470 266 Q HA -0.187 4.151 4.340 -0.003 0.000 0.294 266 Q C -0.374 175.361 176.000 -0.441 0.000 1.356 266 Q CA 0.597 55.880 55.803 -0.867 0.000 0.805 266 Q CB -1.965 26.518 28.738 -0.425 0.000 1.157 266 Q HN 0.597 nan 8.270 nan 0.000 0.431 267 C N -1.038 118.103 119.300 -0.266 0.000 2.931 267 C HA 0.754 5.212 4.460 -0.003 0.000 0.370 267 C C 0.982 176.024 174.990 0.086 0.000 1.071 267 C CA 0.198 59.225 59.018 0.014 0.000 1.266 267 C CB 1.276 29.067 27.740 0.086 0.000 1.691 267 C HN 0.662 nan 8.230 nan 0.000 0.511 268 G N 1.997 110.871 108.800 0.123 0.000 2.695 268 G HA2 0.271 4.229 3.960 -0.003 0.000 0.213 268 G HA3 0.271 4.229 3.960 -0.003 0.000 0.213 268 G C 0.693 175.659 174.900 0.109 0.000 1.406 268 G CA 0.395 45.555 45.100 0.100 0.000 1.049 268 G HN 0.956 nan 8.290 nan 0.000 0.573 269 H N -1.113 117.909 119.070 -0.079 0.000 2.387 269 H HA -0.034 4.521 4.556 -0.003 0.000 0.299 269 H C 0.598 175.973 175.328 0.078 0.000 1.090 269 H CA 0.791 56.804 56.048 -0.058 0.000 1.332 269 H CB 0.005 29.673 29.762 -0.157 0.000 1.386 269 H HN 0.300 nan 8.280 nan 0.000 0.516 270 W N 1.677 122.893 121.300 -0.140 0.000 1.438 270 W HA 0.186 4.845 4.660 -0.001 0.000 0.455 270 W C 1.045 177.432 176.519 -0.221 0.000 0.656 270 W CA -0.511 56.692 57.345 -0.238 0.000 2.049 270 W CB -0.816 28.546 29.460 -0.164 0.000 1.683 270 W HN 0.011 nan 8.180 nan 0.000 0.228 271 V N 1.576 121.449 119.914 -0.069 0.000 2.392 271 V HA -0.335 3.783 4.120 -0.003 0.000 0.249 271 V C 2.780 178.714 176.094 -0.266 0.000 1.059 271 V CA 2.398 64.624 62.300 -0.125 0.000 1.051 271 V CB -0.448 31.321 31.823 -0.091 0.000 0.658 271 V HN 0.411 nan 8.190 nan 0.000 0.455 272 Q N -0.054 119.460 119.800 -0.476 0.000 2.364 272 Q HA -0.097 4.241 4.340 -0.003 0.000 0.207 272 Q C 1.884 177.831 176.000 -0.088 0.000 0.970 272 Q CA 1.760 57.231 55.803 -0.554 0.000 0.888 272 Q CB -0.345 28.000 28.738 -0.655 0.000 0.951 272 Q HN 0.510 nan 8.270 nan 0.000 0.469 273 V N 1.033 120.911 119.914 -0.059 0.000 2.521 273 V HA -0.054 4.064 4.120 -0.003 0.000 0.239 273 V C 2.095 178.237 176.094 0.079 0.000 1.053 273 V CA 1.260 63.583 62.300 0.037 0.000 1.073 273 V CB -0.211 31.629 31.823 0.027 0.000 0.746 273 V HN 0.240 nan 8.190 nan 0.000 0.476 274 E N 0.308 120.549 120.200 0.069 0.000 2.208 274 E HA -0.069 4.279 4.350 -0.003 0.000 0.193 274 E C 0.650 177.242 176.600 -0.014 0.000 0.988 274 E CA 0.610 57.041 56.400 0.051 0.000 0.828 274 E CB 0.166 29.909 29.700 0.071 0.000 0.763 274 E HN 0.307 nan 8.360 nan 0.000 0.478 275 K N 0.162 120.507 120.400 -0.091 0.000 3.084 275 K HA 0.104 4.422 4.320 -0.003 0.000 0.210 275 K C 0.380 176.933 176.600 -0.078 0.000 1.137 275 K CA -0.331 55.812 56.287 -0.240 0.000 1.010 275 K CB -0.044 31.984 32.500 -0.786 0.000 0.806 275 K HN 0.046 nan 8.250 nan 0.000 0.460 276 F N 2.323 122.228 119.950 -0.076 0.000 2.032 276 F HA -0.372 4.152 4.527 -0.004 0.000 0.297 276 F C 1.497 177.335 175.800 0.063 0.000 1.125 276 F CA 2.096 60.108 58.000 0.019 0.000 1.202 276 F CB 0.313 39.312 39.000 -0.003 0.000 0.958 276 F HN 0.178 nan 8.300 nan 0.000 0.491 277 D N -0.005 120.454 120.400 0.097 0.000 2.097 277 D HA -0.160 4.478 4.640 -0.003 0.000 0.195 277 D C 2.124 178.372 176.300 -0.086 0.000 0.989 277 D CA 1.803 55.787 54.000 -0.027 0.000 0.827 277 D CB -0.429 40.429 40.800 0.097 0.000 0.966 277 D HN 0.443 nan 8.370 nan 0.000 0.456 278 E N -0.135 120.029 120.200 -0.060 0.000 2.106 278 E HA -0.112 4.236 4.350 -0.003 0.000 0.192 278 E C 1.793 178.400 176.600 0.011 0.000 0.984 278 E CA 0.395 56.782 56.400 -0.022 0.000 0.806 278 E CB -0.338 29.333 29.700 -0.049 0.000 0.750 278 E HN 0.285 nan 8.360 nan 0.000 0.458 279 F N 1.846 121.694 119.950 -0.171 0.000 2.113 279 F HA -0.161 4.363 4.527 -0.004 0.000 0.297 279 F C 1.589 177.309 175.800 -0.132 0.000 1.103 279 F CA 1.301 59.244 58.000 -0.095 0.000 1.248 279 F CB -0.192 38.734 39.000 -0.124 0.000 0.999 279 F HN -0.071 nan 8.300 nan 0.000 0.475 280 N N 1.045 119.510 118.700 -0.392 0.000 2.120 280 N HA -0.168 4.571 4.740 -0.003 0.000 0.188 280 N C 1.740 177.027 175.510 -0.371 0.000 1.024 280 N CA 1.685 54.440 53.050 -0.492 0.000 0.852 280 N CB -0.416 37.802 38.487 -0.448 0.000 1.003 280 N HN 0.426 nan 8.380 nan 0.000 0.424 281 K N 0.661 120.911 120.400 -0.250 0.000 2.057 281 K HA 0.015 4.333 4.320 -0.003 0.000 0.206 281 K C 2.175 178.676 176.600 -0.165 0.000 1.050 281 K CA 0.598 56.780 56.287 -0.175 0.000 0.935 281 K CB -0.208 32.231 32.500 -0.100 0.000 0.715 281 K HN 0.116 nan 8.250 nan 0.000 0.439 282 L N 0.860 121.975 121.223 -0.179 0.000 2.012 282 L HA -0.210 4.129 4.340 -0.003 0.000 0.210 282 L C 2.455 179.234 176.870 -0.151 0.000 1.073 282 L CA 1.446 56.192 54.840 -0.156 0.000 0.748 282 L CB -0.741 41.211 42.059 -0.177 0.000 0.891 282 L HN 0.253 nan 8.230 nan 0.000 0.431 283 T N 0.080 114.440 114.554 -0.323 0.000 2.708 283 T HA -0.165 4.184 4.350 -0.003 0.000 0.266 283 T C 1.880 176.528 174.700 -0.087 0.000 1.037 283 T CA 1.425 63.354 62.100 -0.286 0.000 1.146 283 T CB -0.227 68.266 68.868 -0.624 0.000 0.865 283 T HN 0.186 nan 8.240 nan 0.000 0.435 284 I N 0.808 121.318 120.570 -0.100 0.000 2.226 284 I HA -0.165 4.003 4.170 -0.003 0.000 0.245 284 I C 2.736 178.866 176.117 0.023 0.000 1.100 284 I CA 1.322 62.624 61.300 0.003 0.000 1.374 284 I CB -0.308 37.505 38.000 -0.312 0.000 1.057 284 I HN 0.199 nan 8.210 nan 0.000 0.413 285 E N 1.071 121.257 120.200 -0.022 0.000 2.072 285 E HA -0.261 4.087 4.350 -0.003 0.000 0.191 285 E C 2.026 178.672 176.600 0.077 0.000 0.985 285 E CA 1.507 57.915 56.400 0.012 0.000 0.801 285 E CB -0.367 29.338 29.700 0.008 0.000 0.750 285 E HN 0.388 nan 8.360 nan 0.000 0.452 286 F N 0.478 120.396 119.950 -0.052 0.000 2.186 286 F HA 0.016 4.541 4.527 -0.003 0.000 0.299 286 F C 1.632 177.414 175.800 -0.029 0.000 1.090 286 F CA 1.141 59.117 58.000 -0.041 0.000 1.307 286 F CB 0.023 38.988 39.000 -0.059 0.000 1.019 286 F HN 0.035 nan 8.300 nan 0.000 0.489 287 L N -0.211 121.018 121.223 0.011 0.000 2.599 287 L HA 0.185 4.523 4.340 -0.003 0.000 0.230 287 L C 1.212 178.100 176.870 0.030 0.000 1.141 287 L CA 0.628 55.413 54.840 -0.090 0.000 0.877 287 L CB -1.117 40.780 42.059 -0.269 0.000 1.009 287 L HN 0.386 nan 8.230 nan 0.000 0.447 288 G N 0.570 109.397 108.800 0.046 0.000 2.303 288 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.260 288 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.260 288 G C 0.157 175.110 174.900 0.089 0.000 1.106 288 G CA -0.066 45.057 45.100 0.039 0.000 0.900 288 G HN 0.524 nan 8.290 nan 0.000 0.495 289 G N 0.000 108.838 108.800 0.064 0.000 5.446 289 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 289 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 289 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 289 G HN 0.000 nan 8.290 nan 0.000 0.925