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 3mnf_1_A DATA FIRST_RESID 12 DATA SEQUENCE DPVXVAAFEG WNDAGDAAST AVAHLDREWK GEVFAALDAE DYYDFQVNRP DATA SEQUENCE TVWLDGGVRK ITWPTTRLSV VRVGGEKPRD LVLVRGIEPS XRWRSFCNEL DATA SEQUENCE LAFAHELGVE LVVVLGALLG DTPHTRPVPV SGVTSDPDLA RTXDLEETKY DATA SEQUENCE EGPTGIVGIL QEACTHAGVP AVSLWAAVPH YVSQPPNPKA TLALLNRLED DATA SEQUENCE LIDVRIPLGE LPEDARAWQV GVDQLAXXDS EVAEYVQ 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.278 176.300 -0.036 0.000 2.045 12 D CA 0.000 53.980 54.000 -0.032 0.000 0.868 12 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 13 P HA 0.347 nan 4.420 nan 0.000 0.276 13 P C -0.814 176.475 177.300 -0.018 0.000 1.230 13 P CA -0.386 62.693 63.100 -0.036 0.000 0.776 13 P CB 0.826 32.504 31.700 -0.037 0.000 0.888 17 A N 3.274 126.032 122.820 -0.103 0.000 2.380 17 A HA 1.104 5.424 4.320 0.000 0.000 0.315 17 A C -0.240 177.142 177.584 -0.336 0.000 1.101 17 A CA -0.129 51.767 52.037 -0.234 0.000 0.771 17 A CB 2.110 21.018 19.000 -0.153 0.000 1.287 17 A HN 2.274 nan 8.150 nan 0.000 0.436 18 A N 0.345 122.791 122.820 -0.624 0.000 2.547 18 A HA 0.764 5.084 4.320 0.000 0.000 0.297 18 A C -1.679 175.419 177.584 -0.810 0.000 1.056 18 A CA -0.420 51.305 52.037 -0.520 0.000 0.688 18 A CB 0.813 19.641 19.000 -0.287 0.000 1.282 18 A HN 0.864 nan 8.150 nan 0.000 0.400 19 F N 1.091 121.012 119.950 -0.049 0.000 2.518 19 F HA 0.429 4.956 4.527 0.000 0.000 0.323 19 F C 0.558 176.360 175.800 0.003 0.000 1.129 19 F CA -0.343 57.652 58.000 -0.009 0.000 0.920 19 F CB 2.023 41.009 39.000 -0.023 0.000 1.160 19 F HN 0.644 nan 8.300 nan 0.000 0.440 20 E N 1.356 121.659 120.200 0.171 0.000 2.408 20 E HA 0.501 4.851 4.350 0.000 0.000 0.259 20 E C 0.681 177.381 176.600 0.167 0.000 1.110 20 E CA 0.509 56.983 56.400 0.123 0.000 0.929 20 E CB 0.769 30.522 29.700 0.089 0.000 0.971 20 E HN 0.885 nan 8.360 nan 0.000 0.438 21 G N 1.374 110.263 108.800 0.148 0.000 2.516 21 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 21 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 21 G C 0.045 175.092 174.900 0.245 0.000 1.165 21 G CA -0.012 45.203 45.100 0.192 0.000 1.013 21 G HN 0.764 nan 8.290 nan 0.000 0.590 22 W N 2.469 123.819 121.300 0.084 0.000 2.364 22 W HA 0.058 4.718 4.660 0.000 0.000 0.281 22 W C 2.045 178.641 176.519 0.129 0.000 1.219 22 W CA 1.813 59.215 57.345 0.096 0.000 1.220 22 W CB 0.011 29.529 29.460 0.098 0.000 1.127 22 W HN 0.429 nan 8.180 nan 0.000 0.556 23 N N 0.334 119.281 118.700 0.411 0.000 2.322 23 N HA -0.029 4.711 4.740 0.000 0.000 0.216 23 N C -0.682 174.913 175.510 0.142 0.000 1.144 23 N CA 0.516 53.772 53.050 0.342 0.000 0.830 23 N CB 0.178 38.901 38.487 0.393 0.000 1.034 23 N HN 0.132 nan 8.380 nan 0.000 0.484 24 D N 0.002 120.455 120.400 0.087 0.000 2.849 24 D HA 0.322 4.962 4.640 0.000 0.000 0.314 24 D C 0.929 177.233 176.300 0.006 0.000 1.210 24 D CA -0.448 53.568 54.000 0.027 0.000 0.756 24 D CB 0.307 41.133 40.800 0.043 0.000 1.222 24 D HN 0.062 nan 8.370 nan 0.000 0.521 25 A N 0.539 123.355 122.820 -0.007 0.000 1.927 25 A HA 0.010 4.330 4.320 0.000 0.000 0.220 25 A C 1.801 179.372 177.584 -0.021 0.000 1.185 25 A CA 1.761 53.785 52.037 -0.022 0.000 0.639 25 A CB -0.259 18.725 19.000 -0.027 0.000 0.820 25 A HN 0.456 nan 8.150 nan 0.000 0.451 26 G N -1.810 106.966 108.800 -0.039 0.000 3.993 26 G HA2 0.414 4.374 3.960 0.000 0.000 0.294 26 G HA3 0.414 4.374 3.960 0.000 0.000 0.294 26 G C -0.302 174.569 174.900 -0.049 0.000 1.043 26 G CA 0.607 45.682 45.100 -0.043 0.000 0.839 26 G HN 0.289 nan 8.290 nan 0.000 0.516 27 D N -0.515 119.864 120.400 -0.035 0.000 2.955 27 D HA -0.269 4.371 4.640 0.000 0.000 0.226 27 D C 1.728 177.983 176.300 -0.076 0.000 1.178 27 D CA 1.080 55.056 54.000 -0.042 0.000 0.808 27 D CB -1.337 39.443 40.800 -0.032 0.000 1.099 27 D HN 0.517 nan 8.370 nan 0.000 0.421 28 A N 0.206 122.970 122.820 -0.094 0.000 1.873 28 A HA 0.150 4.470 4.320 0.000 0.000 0.215 28 A C 2.445 179.950 177.584 -0.132 0.000 1.186 28 A CA 2.558 54.517 52.037 -0.130 0.000 0.616 28 A CB -0.523 18.393 19.000 -0.141 0.000 0.823 28 A HN 0.492 nan 8.150 nan 0.000 0.442 29 A N 0.192 122.936 122.820 -0.127 0.000 1.872 29 A HA -0.023 4.298 4.320 0.000 0.000 0.214 29 A C 2.504 180.007 177.584 -0.135 0.000 1.187 29 A CA 2.118 54.064 52.037 -0.151 0.000 0.614 29 A CB -0.982 17.905 19.000 -0.188 0.000 0.826 29 A HN 0.947 nan 8.150 nan 0.000 0.442 30 S N 0.057 115.692 115.700 -0.107 0.000 2.399 30 S HA -0.191 4.279 4.470 0.000 0.000 0.231 30 S C 1.964 176.508 174.600 -0.092 0.000 1.022 30 S CA 2.067 60.206 58.200 -0.101 0.000 0.983 30 S CB -1.365 61.797 63.200 -0.065 0.000 0.803 30 S HN 0.820 nan 8.310 nan 0.000 0.480 31 T N -0.469 114.032 114.554 -0.087 0.000 3.023 31 T HA 0.333 4.683 4.350 0.000 0.000 0.266 31 T C 1.923 176.579 174.700 -0.072 0.000 1.093 31 T CA 0.791 62.846 62.100 -0.074 0.000 1.129 31 T CB -0.590 68.232 68.868 -0.076 0.000 0.899 31 T HN 0.504 nan 8.240 nan 0.000 0.491 32 A N 1.332 124.089 122.820 -0.105 0.000 1.883 32 A HA 0.043 4.363 4.320 0.000 0.000 0.217 32 A C 2.570 180.117 177.584 -0.062 0.000 1.186 32 A CA 1.881 53.852 52.037 -0.111 0.000 0.624 32 A CB -1.080 17.839 19.000 -0.136 0.000 0.822 32 A HN 0.452 nan 8.150 nan 0.000 0.444 33 V N -0.300 119.567 119.914 -0.079 0.000 2.453 33 V HA -0.144 3.976 4.120 0.000 0.000 0.247 33 V C 2.995 179.058 176.094 -0.051 0.000 1.048 33 V CA 1.548 63.808 62.300 -0.067 0.000 1.049 33 V CB -1.272 30.485 31.823 -0.111 0.000 0.672 33 V HN 0.608 nan 8.190 nan 0.000 0.457 34 A N 0.016 122.803 122.820 -0.056 0.000 1.908 34 A HA -0.338 3.982 4.320 0.000 0.000 0.218 34 A C 2.116 179.669 177.584 -0.051 0.000 1.181 34 A CA 2.519 54.524 52.037 -0.054 0.000 0.627 34 A CB -0.914 18.053 19.000 -0.054 0.000 0.818 34 A HN 0.737 nan 8.150 nan 0.000 0.445 35 H N -0.145 118.844 119.070 -0.135 0.000 2.352 35 H HA -0.051 4.505 4.556 0.000 0.000 0.299 35 H C 1.780 176.970 175.328 -0.230 0.000 1.097 35 H CA 2.005 57.949 56.048 -0.173 0.000 1.311 35 H CB -0.212 29.439 29.762 -0.184 0.000 1.377 35 H HN 0.387 nan 8.280 nan 0.000 0.504 36 L N -0.311 120.844 121.223 -0.114 0.000 2.046 36 L HA -0.154 4.186 4.340 0.000 0.000 0.208 36 L C 2.260 179.089 176.870 -0.067 0.000 1.077 36 L CA 1.636 56.354 54.840 -0.202 0.000 0.747 36 L CB -0.449 41.617 42.059 0.012 0.000 0.896 36 L HN 0.364 nan 8.230 nan 0.000 0.432 37 D N -0.107 120.275 120.400 -0.031 0.000 2.117 37 D HA -0.188 4.452 4.640 0.000 0.000 0.198 37 D C 2.304 178.582 176.300 -0.036 0.000 0.982 37 D CA 1.057 55.060 54.000 0.005 0.000 0.828 37 D CB 0.133 40.919 40.800 -0.023 0.000 0.967 37 D HN 0.061 nan 8.370 nan 0.000 0.464 38 R N 0.182 120.609 120.500 -0.122 0.000 2.064 38 R HA -0.112 4.228 4.340 0.000 0.000 0.228 38 R C 1.985 178.176 176.300 -0.182 0.000 1.144 38 R CA 1.334 57.344 56.100 -0.150 0.000 0.932 38 R CB -0.097 30.089 30.300 -0.190 0.000 0.833 38 R HN 0.061 nan 8.270 nan 0.000 0.429 39 E N -0.082 119.903 120.200 -0.359 0.000 2.130 39 E HA -0.225 4.125 4.350 0.000 0.000 0.196 39 E C 1.570 178.063 176.600 -0.178 0.000 0.998 39 E CA 1.005 57.168 56.400 -0.395 0.000 0.806 39 E CB -0.220 29.055 29.700 -0.708 0.000 0.738 39 E HN 0.552 nan 8.360 nan 0.000 0.459 40 W N 0.416 121.654 121.300 -0.103 0.000 3.353 40 W HA 0.175 4.835 4.660 -0.000 0.000 0.304 40 W C 0.711 177.199 176.519 -0.052 0.000 1.273 40 W CA 0.396 57.703 57.345 -0.064 0.000 1.773 40 W CB -0.572 28.859 29.460 -0.049 0.000 1.095 40 W HN 0.013 nan 8.180 nan 0.000 0.676 41 K N 0.763 121.237 120.400 0.122 0.000 3.689 41 K HA -0.070 4.250 4.320 0.000 0.000 0.276 41 K C 0.473 177.117 176.600 0.072 0.000 0.932 41 K CA 1.019 57.344 56.287 0.063 0.000 0.758 41 K CB -2.206 30.322 32.500 0.046 0.000 1.500 41 K HN 0.374 nan 8.250 nan 0.000 0.448 42 G N -0.173 108.672 108.800 0.076 0.000 2.406 42 G HA2 0.591 4.552 3.960 0.000 0.000 0.251 42 G HA3 0.591 4.552 3.960 0.000 0.000 0.251 42 G C 0.338 175.268 174.900 0.051 0.000 1.271 42 G CA 0.528 45.672 45.100 0.073 0.000 0.859 42 G HN 1.642 nan 8.290 nan 0.000 0.540 43 E N 1.968 122.207 120.200 0.066 0.000 2.081 43 E HA 0.490 4.840 4.350 0.000 0.000 0.276 43 E C 0.159 176.831 176.600 0.121 0.000 0.950 43 E CA -0.784 55.660 56.400 0.074 0.000 0.776 43 E CB 1.183 30.923 29.700 0.066 0.000 1.094 43 E HN 0.600 nan 8.360 nan 0.000 0.402 44 V N 2.652 122.602 119.914 0.061 0.000 2.763 44 V HA 0.232 4.352 4.120 0.000 0.000 0.306 44 V C 0.751 176.902 176.094 0.095 0.000 1.059 44 V CA 1.262 63.560 62.300 -0.004 0.000 1.138 44 V CB -0.048 31.744 31.823 -0.053 0.000 0.940 44 V HN 0.952 nan 8.190 nan 0.000 0.489 45 F N 1.471 121.384 119.950 -0.062 0.000 2.925 45 F HA 0.838 5.365 4.527 0.000 0.000 0.355 45 F C 0.194 175.959 175.800 -0.057 0.000 1.073 45 F CA -0.023 57.949 58.000 -0.045 0.000 1.127 45 F CB 0.128 39.104 39.000 -0.040 0.000 1.123 45 F HN 0.483 nan 8.300 nan 0.000 0.551 46 A N 1.148 123.581 122.820 -0.646 0.000 2.555 46 A HA 0.834 5.154 4.320 0.000 0.000 0.297 46 A C -1.426 175.939 177.584 -0.365 0.000 1.060 46 A CA -0.210 51.573 52.037 -0.423 0.000 0.710 46 A CB 0.682 19.334 19.000 -0.580 0.000 1.282 46 A HN 0.864 nan 8.150 nan 0.000 0.399 47 A N 2.059 124.802 122.820 -0.129 0.000 2.342 47 A HA 0.741 5.061 4.320 0.000 0.000 0.323 47 A C -0.330 177.290 177.584 0.061 0.000 1.125 47 A CA -0.531 51.474 52.037 -0.052 0.000 0.785 47 A CB 0.593 19.599 19.000 0.011 0.000 1.221 47 A HN 0.950 nan 8.150 nan 0.000 0.463 48 L N 1.478 122.767 121.223 0.109 0.000 2.461 48 L HA 0.091 4.431 4.340 0.000 0.000 0.272 48 L C 0.359 177.405 176.870 0.293 0.000 1.197 48 L CA -0.430 54.553 54.840 0.237 0.000 0.836 48 L CB 0.419 42.627 42.059 0.249 0.000 1.105 48 L HN 0.700 nan 8.230 nan 0.000 0.477 49 D N 1.969 122.539 120.400 0.285 0.000 2.346 49 D HA 0.087 4.727 4.640 0.000 0.000 0.267 49 D C 0.850 177.326 176.300 0.293 0.000 1.320 49 D CA 0.235 54.352 54.000 0.196 0.000 0.951 49 D CB 1.476 42.334 40.800 0.097 0.000 1.079 49 D HN 0.608 nan 8.370 nan 0.000 0.509 50 A N 4.382 127.396 122.820 0.323 0.000 1.917 50 A HA -0.256 4.064 4.320 0.000 0.000 0.219 50 A C 1.956 179.806 177.584 0.443 0.000 1.182 50 A CA 1.832 54.201 52.037 0.554 0.000 0.633 50 A CB -0.494 18.809 19.000 0.505 0.000 0.819 50 A HN 0.645 nan 8.150 nan 0.000 0.448 51 E N 0.262 120.601 120.200 0.232 0.000 2.208 51 E HA -0.235 4.115 4.350 0.000 0.000 0.202 51 E C 1.125 177.717 176.600 -0.014 0.000 1.014 51 E CA 1.857 58.341 56.400 0.140 0.000 0.819 51 E CB -0.178 29.522 29.700 -0.001 0.000 0.735 51 E HN 0.635 nan 8.360 nan 0.000 0.469 52 D N -2.042 118.245 120.400 -0.187 0.000 2.333 52 D HA -0.036 4.604 4.640 0.000 0.000 0.208 52 D C 0.763 176.710 176.300 -0.590 0.000 0.984 52 D CA 0.721 54.404 54.000 -0.528 0.000 0.873 52 D CB 0.218 40.436 40.800 -0.970 0.000 0.935 52 D HN 0.423 nan 8.370 nan 0.000 0.521 53 Y N -1.865 118.430 120.300 -0.010 0.000 2.441 53 Y HA 0.158 4.708 4.550 0.000 0.000 0.266 53 Y C -0.038 175.564 175.900 -0.496 0.000 1.093 53 Y CA -0.455 57.500 58.100 -0.243 0.000 1.246 53 Y CB 0.831 39.109 38.460 -0.303 0.000 1.262 53 Y HN -0.207 nan 8.280 nan 0.000 0.518 54 Y N 1.401 121.655 120.300 -0.075 0.000 2.341 54 Y HA 0.247 4.797 4.550 0.000 0.000 0.338 54 Y C -0.317 175.170 175.900 -0.688 0.000 0.965 54 Y CA -1.682 56.246 58.100 -0.286 0.000 1.108 54 Y CB 0.981 39.334 38.460 -0.178 0.000 1.180 54 Y HN -0.089 nan 8.280 nan 0.000 0.458 55 D N 2.844 123.102 120.400 -0.236 0.000 2.343 55 D HA 0.034 4.674 4.640 0.000 0.000 0.255 55 D C -0.138 176.085 176.300 -0.129 0.000 1.187 55 D CA 0.174 54.055 54.000 -0.197 0.000 0.875 55 D CB 0.640 41.413 40.800 -0.045 0.000 1.136 55 D HN 0.451 nan 8.370 nan 0.000 0.469 56 F N 1.860 121.928 119.950 0.196 0.000 2.765 56 F HA 0.121 4.648 4.527 0.000 0.000 0.302 56 F C 2.295 178.177 175.800 0.136 0.000 1.111 56 F CA -0.032 58.089 58.000 0.202 0.000 1.359 56 F CB 0.117 39.274 39.000 0.261 0.000 1.097 56 F HN 0.406 nan 8.300 nan 0.000 0.577 57 Q N -0.647 119.293 119.800 0.233 0.000 2.250 57 Q HA -0.016 4.324 4.340 0.000 0.000 0.200 57 Q C 2.224 178.304 176.000 0.133 0.000 0.941 57 Q CA 0.794 56.694 55.803 0.163 0.000 0.872 57 Q CB 0.073 28.882 28.738 0.119 0.000 0.965 57 Q HN 0.264 nan 8.270 nan 0.000 0.480 58 V N 1.448 121.438 119.914 0.126 0.000 2.591 58 V HA -0.087 4.033 4.120 0.000 0.000 0.249 58 V C 0.533 176.711 176.094 0.140 0.000 1.053 58 V CA 1.061 63.429 62.300 0.114 0.000 1.068 58 V CB 0.011 31.892 31.823 0.097 0.000 0.689 58 V HN 0.321 nan 8.190 nan 0.000 0.462 59 N N 0.852 119.664 118.700 0.186 0.000 2.918 59 N HA 0.262 5.002 4.740 0.000 0.000 0.270 59 N C -0.216 175.449 175.510 0.259 0.000 1.536 59 N CA -0.201 52.974 53.050 0.208 0.000 0.877 59 N CB 0.785 39.414 38.487 0.236 0.000 1.190 59 N HN 0.293 nan 8.380 nan 0.000 0.492 60 R N 2.220 122.824 120.500 0.173 0.000 2.458 60 R HA 0.093 4.434 4.340 0.000 0.000 0.303 60 R C -1.851 174.476 176.300 0.045 0.000 1.013 60 R CA -0.596 55.580 56.100 0.125 0.000 1.026 60 R CB 0.397 30.739 30.300 0.070 0.000 0.948 60 R HN 0.228 nan 8.270 nan 0.000 0.417 61 P HA 0.049 nan 4.420 nan 0.000 0.272 61 P C -0.871 176.288 177.300 -0.236 0.000 1.230 61 P CA -0.252 62.686 63.100 -0.269 0.000 0.788 61 P CB 1.063 32.270 31.700 -0.821 0.000 0.949 62 T N -2.281 112.151 114.554 -0.204 0.000 2.932 62 T HA 0.503 4.853 4.350 0.000 0.000 0.289 62 T C -0.429 174.232 174.700 -0.065 0.000 1.039 62 T CA -0.918 61.123 62.100 -0.099 0.000 1.024 62 T CB 1.507 70.360 68.868 -0.026 0.000 1.090 62 T HN 0.304 nan 8.240 nan 0.000 0.496 63 V N 4.230 124.133 119.914 -0.018 0.000 2.459 63 V HA 0.801 4.921 4.120 0.000 0.000 0.295 63 V C -1.262 174.911 176.094 0.132 0.000 1.029 63 V CA -0.791 61.507 62.300 -0.003 0.000 0.874 63 V CB 0.952 32.731 31.823 -0.074 0.000 0.985 63 V HN 0.958 nan 8.190 nan 0.000 0.438 64 W N 5.679 126.935 121.300 -0.074 0.000 2.902 64 W HA 0.706 5.366 4.660 0.000 0.000 0.346 64 W C -2.219 174.276 176.519 -0.040 0.000 1.139 64 W CA -1.604 55.710 57.345 -0.051 0.000 1.139 64 W CB 1.446 30.879 29.460 -0.045 0.000 1.439 64 W HN 0.446 nan 8.180 nan 0.000 0.558 65 L N 2.609 123.897 121.223 0.108 0.000 2.287 65 L HA 0.233 4.573 4.340 0.000 0.000 0.287 65 L C -0.530 176.329 176.870 -0.019 0.000 1.022 65 L CA -0.212 54.589 54.840 -0.066 0.000 0.814 65 L CB 1.071 43.135 42.059 0.008 0.000 1.217 65 L HN 0.284 nan 8.230 nan 0.000 0.420 66 D N 2.745 122.976 120.400 -0.282 0.000 2.440 66 D HA 0.499 5.139 4.640 0.000 0.000 0.239 66 D C 0.668 176.924 176.300 -0.075 0.000 1.084 66 D CA 0.665 54.574 54.000 -0.151 0.000 0.843 66 D CB 1.661 42.190 40.800 -0.453 0.000 1.097 66 D HN 0.674 nan 8.370 nan 0.000 0.531 67 G N 3.544 112.350 108.800 0.011 0.000 2.634 67 G HA2 -0.339 3.621 3.960 0.000 0.000 0.309 67 G HA3 -0.339 3.621 3.960 0.000 0.000 0.309 67 G C 1.138 176.025 174.900 -0.022 0.000 1.265 67 G CA 0.494 45.593 45.100 -0.001 0.000 0.998 67 G HN 0.784 nan 8.290 nan 0.000 0.551 68 G N -0.705 108.074 108.800 -0.035 0.000 2.443 68 G HA2 0.306 4.266 3.960 0.000 0.000 0.219 68 G HA3 0.306 4.266 3.960 0.000 0.000 0.219 68 G C 0.779 175.634 174.900 -0.075 0.000 1.131 68 G CA 1.538 46.612 45.100 -0.043 0.000 0.775 68 G HN 1.213 nan 8.290 nan 0.000 0.547 69 V N 0.783 120.629 119.914 -0.114 0.000 2.509 69 V HA 0.322 4.442 4.120 0.000 0.000 0.284 69 V C 0.506 176.457 176.094 -0.238 0.000 1.047 69 V CA -0.917 61.292 62.300 -0.152 0.000 0.952 69 V CB 1.510 33.244 31.823 -0.147 0.000 0.988 69 V HN 0.214 nan 8.190 nan 0.000 0.469 70 R N 3.261 123.638 120.500 -0.206 0.000 2.489 70 R HA 0.401 4.741 4.340 0.000 0.000 0.287 70 R C -0.379 175.709 176.300 -0.353 0.000 1.053 70 R CA 0.150 56.099 56.100 -0.252 0.000 1.036 70 R CB 0.496 30.701 30.300 -0.159 0.000 0.966 70 R HN 0.630 nan 8.270 nan 0.000 0.432 71 K N 2.378 122.451 120.400 -0.545 0.000 2.477 71 K HA 0.442 4.763 4.320 0.000 0.000 0.255 71 K C -1.173 175.187 176.600 -0.399 0.000 0.952 71 K CA -0.785 55.152 56.287 -0.583 0.000 0.826 71 K CB 2.030 33.943 32.500 -0.978 0.000 1.331 71 K HN 0.275 nan 8.250 nan 0.000 0.437 72 I N 1.195 121.667 120.570 -0.163 0.000 2.433 72 I HA 0.255 4.425 4.170 0.000 0.000 0.292 72 I C -0.570 175.521 176.117 -0.043 0.000 1.001 72 I CA -0.189 61.019 61.300 -0.153 0.000 1.119 72 I CB 2.253 40.070 38.000 -0.304 0.000 1.289 72 I HN 0.446 nan 8.210 nan 0.000 0.438 73 T N 4.610 119.129 114.554 -0.058 0.000 2.771 73 T HA 0.389 4.739 4.350 0.000 0.000 0.281 73 T C -0.895 173.681 174.700 -0.207 0.000 0.982 73 T CA -0.408 61.691 62.100 -0.003 0.000 0.978 73 T CB 0.373 69.279 68.868 0.064 0.000 0.930 73 T HN 0.267 nan 8.240 nan 0.000 0.447 74 W N 3.831 125.149 121.300 0.031 0.000 2.448 74 W HA 0.452 5.112 4.660 -0.000 0.000 0.339 74 W C -1.892 174.624 176.519 -0.004 0.000 1.124 74 W CA -2.267 55.084 57.345 0.011 0.000 1.262 74 W CB 0.068 29.539 29.460 0.018 0.000 1.251 74 W HN 0.382 nan 8.180 nan 0.000 0.597 75 P HA 0.123 nan 4.420 nan 0.000 0.268 75 P C -0.300 176.862 177.300 -0.230 0.000 1.204 75 P CA 0.385 63.438 63.100 -0.077 0.000 0.768 75 P CB 1.550 33.124 31.700 -0.211 0.000 0.842 76 T N 0.659 115.099 114.554 -0.190 0.000 2.649 76 T HA 0.431 4.781 4.350 0.000 0.000 0.305 76 T C -1.424 173.365 174.700 0.148 0.000 1.409 76 T CA -0.283 61.805 62.100 -0.020 0.000 1.021 76 T CB 0.879 69.834 68.868 0.145 0.000 1.726 76 T HN 0.284 nan 8.240 nan 0.000 0.475 77 T N 1.852 116.555 114.554 0.249 0.000 2.840 77 T HA 0.614 4.964 4.350 0.000 0.000 0.287 77 T C -0.834 173.880 174.700 0.023 0.000 0.991 77 T CA -0.491 61.727 62.100 0.198 0.000 0.964 77 T CB 1.164 70.241 68.868 0.349 0.000 0.954 77 T HN 0.528 nan 8.240 nan 0.000 0.438 78 R N 2.865 123.323 120.500 -0.069 0.000 2.637 78 R HA 0.714 5.054 4.340 0.000 0.000 0.291 78 R C -1.470 174.657 176.300 -0.289 0.000 0.963 78 R CA -0.792 55.207 56.100 -0.169 0.000 0.901 78 R CB 0.757 30.984 30.300 -0.122 0.000 1.160 78 R HN 0.402 nan 8.270 nan 0.000 0.457 79 L N 2.797 123.715 121.223 -0.510 0.000 2.313 79 L HA 0.499 4.839 4.340 0.000 0.000 0.283 79 L C -0.475 175.924 176.870 -0.784 0.000 1.013 79 L CA -0.128 54.291 54.840 -0.702 0.000 0.816 79 L CB 1.920 43.315 42.059 -1.107 0.000 1.236 79 L HN 0.770 nan 8.230 nan 0.000 0.419 80 S N 1.556 117.074 115.700 -0.303 0.000 2.595 80 S HA 0.887 5.357 4.470 0.000 0.000 0.281 80 S C -0.835 173.905 174.600 0.233 0.000 1.117 80 S CA -0.869 57.335 58.200 0.006 0.000 0.873 80 S CB 1.909 65.101 63.200 -0.014 0.000 1.108 80 S HN 0.180 nan 8.310 nan 0.000 0.477 81 V N 1.771 121.847 119.914 0.269 0.000 2.435 81 V HA 0.719 4.839 4.120 0.000 0.000 0.290 81 V C 0.099 176.226 176.094 0.055 0.000 1.030 81 V CA -0.733 61.645 62.300 0.129 0.000 0.881 81 V CB 0.994 32.834 31.823 0.029 0.000 0.983 81 V HN 1.020 nan 8.190 nan 0.000 0.445 82 V N 1.370 121.289 119.914 0.008 0.000 2.581 82 V HA 0.966 5.086 4.120 0.000 0.000 0.303 82 V C 0.092 176.086 176.094 -0.167 0.000 1.041 82 V CA -0.820 61.453 62.300 -0.044 0.000 0.907 82 V CB 1.482 33.322 31.823 0.029 0.000 0.994 82 V HN 1.044 nan 8.190 nan 0.000 0.442 83 R N 3.197 123.582 120.500 -0.192 0.000 2.247 83 R HA 0.768 5.108 4.340 0.000 0.000 0.329 83 R C -0.548 175.530 176.300 -0.370 0.000 1.014 83 R CA -0.150 55.811 56.100 -0.231 0.000 0.907 83 R CB 0.623 30.840 30.300 -0.138 0.000 1.146 83 R HN 0.964 nan 8.270 nan 0.000 0.499 84 V N 1.179 120.787 119.914 -0.510 0.000 3.036 84 V HA 0.872 4.992 4.120 0.000 0.000 0.308 84 V C 1.393 177.320 176.094 -0.277 0.000 1.070 84 V CA 0.769 62.739 62.300 -0.550 0.000 1.056 84 V CB 1.715 33.103 31.823 -0.725 0.000 1.084 84 V HN 0.958 nan 8.190 nan 0.000 0.471 85 G N 0.415 109.104 108.800 -0.185 0.000 3.410 85 G HA2 0.400 4.360 3.960 0.000 0.000 0.127 85 G HA3 0.400 4.360 3.960 0.000 0.000 0.127 85 G C 0.493 175.356 174.900 -0.062 0.000 1.332 85 G CA 0.487 45.499 45.100 -0.146 0.000 1.156 85 G HN 1.047 nan 8.290 nan 0.000 0.591 86 G N -0.355 108.418 108.800 -0.044 0.000 2.485 86 G HA2 0.410 4.370 3.960 0.000 0.000 0.260 86 G HA3 0.410 4.370 3.960 0.000 0.000 0.260 86 G C 1.075 175.960 174.900 -0.026 0.000 1.459 86 G CA 1.354 46.441 45.100 -0.021 0.000 1.060 86 G HN 0.881 nan 8.290 nan 0.000 0.546 87 E N -1.484 118.706 120.200 -0.018 0.000 2.472 87 E HA 0.265 4.615 4.350 0.000 0.000 0.200 87 E C 1.375 177.959 176.600 -0.025 0.000 1.046 87 E CA 1.535 57.923 56.400 -0.020 0.000 0.871 87 E CB -0.730 nan 29.700 nan 0.000 0.806 87 E HN 0.888 nan 8.360 nan 0.000 0.533 88 K N 1.801 122.183 120.400 -0.029 0.000 2.602 88 K HA 0.546 4.866 4.320 0.000 0.000 0.201 88 K C -2.675 173.894 176.600 -0.052 0.000 1.070 88 K CA -1.411 54.856 56.287 -0.034 0.000 1.026 88 K CB -0.047 32.437 32.500 -0.026 0.000 1.534 88 K HN 0.260 nan 8.250 nan 0.000 0.560 89 P HA 0.540 nan 4.420 nan 0.000 0.274 89 P C -0.506 176.736 177.300 -0.095 0.000 1.256 89 P CA -0.725 62.323 63.100 -0.087 0.000 0.795 89 P CB 0.732 32.385 31.700 -0.079 0.000 1.038 90 R N 0.439 120.862 120.500 -0.129 0.000 2.664 90 R HA 0.280 4.620 4.340 0.000 0.000 0.260 90 R C -1.661 174.539 176.300 -0.166 0.000 1.062 90 R CA -0.619 55.401 56.100 -0.134 0.000 0.902 90 R CB 1.824 32.037 30.300 -0.144 0.000 1.258 90 R HN 0.506 nan 8.270 nan 0.000 0.465 91 D N 2.162 122.482 120.400 -0.133 0.000 2.192 91 D HA 0.415 5.055 4.640 0.000 0.000 0.246 91 D C -0.647 175.584 176.300 -0.116 0.000 1.042 91 D CA -0.518 53.403 54.000 -0.133 0.000 0.847 91 D CB 2.128 42.866 40.800 -0.104 0.000 1.186 91 D HN 0.039 nan 8.370 nan 0.000 0.461 92 L N 1.731 122.881 121.223 -0.122 0.000 2.346 92 L HA 0.394 4.734 4.340 0.000 0.000 0.274 92 L C -0.415 176.453 176.870 -0.004 0.000 1.007 92 L CA -0.938 53.864 54.840 -0.063 0.000 0.818 92 L CB 2.130 44.147 42.059 -0.070 0.000 1.284 92 L HN 0.105 nan 8.230 nan 0.000 0.424 93 V N 4.743 124.673 119.914 0.026 0.000 2.334 93 V HA 0.443 4.563 4.120 0.000 0.000 0.281 93 V C -0.099 176.018 176.094 0.039 0.000 1.016 93 V CA -0.576 61.766 62.300 0.071 0.000 0.832 93 V CB 1.353 33.232 31.823 0.093 0.000 0.999 93 V HN 0.474 nan 8.190 nan 0.000 0.439 94 L N 5.426 126.665 121.223 0.026 0.000 2.307 94 L HA 0.659 4.999 4.340 0.000 0.000 0.282 94 L C -0.531 176.279 176.870 -0.100 0.000 1.051 94 L CA -0.753 54.072 54.840 -0.025 0.000 0.804 94 L CB 1.867 43.924 42.059 -0.003 0.000 1.197 94 L HN 0.315 nan 8.230 nan 0.000 0.431 95 V N 3.693 123.520 119.914 -0.145 0.000 2.376 95 V HA 0.421 4.541 4.120 0.000 0.000 0.287 95 V C -0.195 175.721 176.094 -0.297 0.000 1.015 95 V CA -0.578 61.595 62.300 -0.212 0.000 0.834 95 V CB 1.527 33.238 31.823 -0.188 0.000 1.001 95 V HN 0.689 nan 8.190 nan 0.000 0.428 96 R N 3.355 123.712 120.500 -0.238 0.000 2.320 96 R HA 0.696 5.036 4.340 0.000 0.000 0.319 96 R C 0.184 176.396 176.300 -0.148 0.000 0.969 96 R CA -0.309 55.655 56.100 -0.226 0.000 0.857 96 R CB 2.021 32.233 30.300 -0.146 0.000 1.160 96 R HN 0.854 nan 8.270 nan 0.000 0.491 97 G N 2.621 111.312 108.800 -0.181 0.000 2.658 97 G HA2 0.521 4.481 3.960 0.000 0.000 0.292 97 G HA3 0.521 4.481 3.960 0.000 0.000 0.292 97 G C -0.576 174.487 174.900 0.271 0.000 1.320 97 G CA -0.645 44.554 45.100 0.166 0.000 0.933 97 G HN 0.270 nan 8.290 nan 0.000 0.476 98 I N 0.505 121.291 120.570 0.360 0.000 2.440 98 I HA 0.250 4.420 4.170 0.000 0.000 0.294 98 I C 0.600 176.966 176.117 0.415 0.000 0.995 98 I CA -0.509 60.997 61.300 0.343 0.000 1.306 98 I CB 1.687 39.837 38.000 0.251 0.000 1.407 98 I HN 0.631 nan 8.210 nan 0.000 0.501 99 E N 7.619 127.944 120.200 0.209 0.000 2.417 99 E HA 0.096 4.446 4.350 0.000 0.000 0.261 99 E C -2.154 174.321 176.600 -0.209 0.000 1.000 99 E CA -1.289 55.010 56.400 -0.169 0.000 0.919 99 E CB 0.633 30.229 29.700 -0.174 0.000 0.955 99 E HN 0.283 nan 8.360 nan 0.000 0.455 100 P HA -0.020 nan 4.420 nan 0.000 0.272 100 P C -0.713 176.511 177.300 -0.127 0.000 1.230 100 P CA -0.283 62.367 63.100 -0.751 0.000 0.788 100 P CB 1.088 32.112 31.700 -1.127 0.000 0.949 104 W N 1.533 122.812 121.300 -0.035 0.000 2.342 104 W HA -0.050 4.610 4.660 0.000 0.000 0.297 104 W C 2.263 178.805 176.519 0.037 0.000 1.213 104 W CA 1.112 58.404 57.345 -0.088 0.000 1.251 104 W CB -0.380 28.982 29.460 -0.164 0.000 1.136 104 W HN 0.336 nan 8.180 nan 0.000 0.526 105 R N 0.353 121.013 120.500 0.268 0.000 2.096 105 R HA -0.149 4.191 4.340 0.000 0.000 0.235 105 R C 2.055 178.469 176.300 0.191 0.000 1.127 105 R CA 2.203 58.414 56.100 0.185 0.000 0.968 105 R CB -0.383 29.985 30.300 0.115 0.000 0.861 105 R HN -0.011 nan 8.270 nan 0.000 0.440 106 S N 0.342 116.187 115.700 0.242 0.000 2.371 106 S HA -0.102 4.368 4.470 0.000 0.000 0.224 106 S C 1.460 176.229 174.600 0.282 0.000 1.029 106 S CA 0.998 59.356 58.200 0.264 0.000 0.978 106 S CB -0.461 62.938 63.200 0.332 0.000 0.833 106 S HN 0.377 nan 8.310 nan 0.000 0.466 107 F N 2.091 122.074 119.950 0.056 0.000 2.091 107 F HA -0.260 4.267 4.527 0.000 0.000 0.299 107 F C 2.392 178.114 175.800 -0.130 0.000 1.103 107 F CA 1.234 59.029 58.000 -0.341 0.000 1.228 107 F CB -0.629 38.026 39.000 -0.574 0.000 0.984 107 F HN 0.195 nan 8.300 nan 0.000 0.477 108 C N 0.461 119.857 119.300 0.160 0.000 2.440 108 C HA -0.131 4.329 4.460 0.000 0.000 0.278 108 C C 2.531 177.550 174.990 0.049 0.000 1.295 108 C CA 1.089 60.161 59.018 0.090 0.000 1.738 108 C CB -1.459 26.361 27.740 0.134 0.000 1.987 108 C HN 0.524 nan 8.230 nan 0.000 0.492 109 N N 0.885 119.628 118.700 0.071 0.000 2.166 109 N HA -0.142 4.598 4.740 0.000 0.000 0.186 109 N C 1.676 177.197 175.510 0.019 0.000 1.019 109 N CA 1.184 54.265 53.050 0.052 0.000 0.856 109 N CB -0.495 38.031 38.487 0.064 0.000 0.993 109 N HN 0.636 nan 8.380 nan 0.000 0.426 110 E N 0.451 120.655 120.200 0.006 0.000 2.077 110 E HA -0.067 4.283 4.350 0.000 0.000 0.193 110 E C 1.934 178.562 176.600 0.046 0.000 0.989 110 E CA 0.710 57.105 56.400 -0.008 0.000 0.800 110 E CB -0.008 29.706 29.700 0.022 0.000 0.746 110 E HN 0.260 nan 8.360 nan 0.000 0.452 111 L N 0.361 121.590 121.223 0.009 0.000 2.046 111 L HA -0.186 4.154 4.340 0.000 0.000 0.208 111 L C 2.482 179.446 176.870 0.156 0.000 1.077 111 L CA 0.809 55.717 54.840 0.114 0.000 0.747 111 L CB -0.395 41.659 42.059 -0.008 0.000 0.896 111 L HN 0.239 nan 8.230 nan 0.000 0.432 112 L N -0.322 120.954 121.223 0.090 0.000 2.191 112 L HA -0.195 4.145 4.340 0.000 0.000 0.212 112 L C 2.799 179.724 176.870 0.091 0.000 1.103 112 L CA 0.889 55.785 54.840 0.093 0.000 0.769 112 L CB -0.674 41.425 42.059 0.067 0.000 0.908 112 L HN 0.265 nan 8.230 nan 0.000 0.438 113 A N -0.206 122.631 122.820 0.029 0.000 1.897 113 A HA -0.155 4.165 4.320 0.000 0.000 0.215 113 A C 1.970 179.554 177.584 -0.000 0.000 1.181 113 A CA 1.103 53.117 52.037 -0.039 0.000 0.620 113 A CB -0.617 18.277 19.000 -0.177 0.000 0.821 113 A HN 0.246 nan 8.150 nan 0.000 0.443 114 F N 0.452 120.458 119.950 0.093 0.000 2.102 114 F HA -0.126 4.401 4.527 0.000 0.000 0.298 114 F C 2.843 178.707 175.800 0.106 0.000 1.105 114 F CA 0.996 59.067 58.000 0.118 0.000 1.239 114 F CB -0.769 38.312 39.000 0.136 0.000 0.991 114 F HN 0.255 nan 8.300 nan 0.000 0.474 115 A N -0.893 122.101 122.820 0.290 0.000 1.917 115 A HA -0.288 4.032 4.320 0.000 0.000 0.219 115 A C 2.316 179.991 177.584 0.151 0.000 1.182 115 A CA 2.131 54.280 52.037 0.187 0.000 0.633 115 A CB -1.286 17.804 19.000 0.150 0.000 0.819 115 A HN 0.563 nan 8.150 nan 0.000 0.448 116 H N -0.413 118.694 119.070 0.062 0.000 2.299 116 H HA -0.093 4.463 4.556 0.000 0.000 0.302 116 H C 1.856 177.198 175.328 0.024 0.000 1.078 116 H CA 1.715 57.780 56.048 0.028 0.000 1.323 116 H CB 0.003 29.769 29.762 0.006 0.000 1.381 116 H HN 0.432 nan 8.280 nan 0.000 0.498 117 E N 0.859 121.102 120.200 0.071 0.000 2.118 117 E HA -0.134 4.216 4.350 0.000 0.000 0.195 117 E C 2.490 179.063 176.600 -0.044 0.000 0.992 117 E CA 0.635 57.035 56.400 -0.000 0.000 0.804 117 E CB -0.233 29.506 29.700 0.065 0.000 0.741 117 E HN 0.524 nan 8.360 nan 0.000 0.458 118 L N -0.449 120.779 121.223 0.008 0.000 2.558 118 L HA 0.122 4.462 4.340 0.000 0.000 0.225 118 L C 1.260 178.097 176.870 -0.054 0.000 1.128 118 L CA 0.393 55.219 54.840 -0.022 0.000 0.868 118 L CB -0.151 41.920 42.059 0.020 0.000 1.006 118 L HN 0.185 nan 8.230 nan 0.000 0.454 119 G N 0.637 109.387 108.800 -0.084 0.000 2.221 119 G HA2 -0.256 3.704 3.960 0.000 0.000 0.265 119 G HA3 -0.256 3.704 3.960 0.000 0.000 0.265 119 G C 0.269 175.146 174.900 -0.038 0.000 1.041 119 G CA 0.103 45.149 45.100 -0.090 0.000 0.807 119 G HN 0.103 nan 8.290 nan 0.000 0.502 120 V N 0.294 120.206 119.914 -0.002 0.000 2.557 120 V HA 0.074 4.194 4.120 0.000 0.000 0.301 120 V C 1.471 177.574 176.094 0.016 0.000 1.026 120 V CA 0.853 63.163 62.300 0.016 0.000 1.137 120 V CB 1.218 33.069 31.823 0.048 0.000 0.917 120 V HN 0.417 nan 8.190 nan 0.000 0.484 121 E N 3.046 123.251 120.200 0.009 0.000 2.364 121 E HA 0.209 4.559 4.350 0.000 0.000 0.196 121 E C -0.058 176.554 176.600 0.020 0.000 0.990 121 E CA 0.171 56.577 56.400 0.011 0.000 0.886 121 E CB 0.848 30.549 29.700 0.000 0.000 0.866 121 E HN 0.525 nan 8.360 nan 0.000 0.493 122 L N -0.160 121.077 121.223 0.023 0.000 2.482 122 L HA 0.364 4.704 4.340 0.000 0.000 0.263 122 L C -1.541 175.349 176.870 0.034 0.000 0.957 122 L CA -0.780 54.077 54.840 0.028 0.000 0.836 122 L CB 2.256 44.328 42.059 0.021 0.000 1.324 122 L HN -0.333 nan 8.230 nan 0.000 0.406 123 V N 5.320 125.259 119.914 0.042 0.000 2.357 123 V HA 0.557 4.677 4.120 0.000 0.000 0.284 123 V C -0.394 175.723 176.094 0.039 0.000 1.018 123 V CA -0.610 61.717 62.300 0.046 0.000 0.841 123 V CB 1.575 33.436 31.823 0.063 0.000 0.991 123 V HN 0.550 nan 8.190 nan 0.000 0.437 124 V N 5.963 125.892 119.914 0.024 0.000 2.398 124 V HA 0.513 4.633 4.120 0.000 0.000 0.286 124 V C -0.078 176.009 176.094 -0.012 0.000 1.026 124 V CA -0.568 61.736 62.300 0.008 0.000 0.868 124 V CB 1.774 33.596 31.823 -0.001 0.000 0.982 124 V HN 0.607 nan 8.190 nan 0.000 0.443 125 V N 6.034 125.933 119.914 -0.024 0.000 2.513 125 V HA 0.531 4.651 4.120 0.000 0.000 0.299 125 V C -0.173 175.811 176.094 -0.183 0.000 1.035 125 V CA -0.628 61.638 62.300 -0.057 0.000 0.889 125 V CB 1.756 33.592 31.823 0.023 0.000 0.988 125 V HN 0.630 nan 8.190 nan 0.000 0.440 126 L N 3.643 124.728 121.223 -0.231 0.000 2.325 126 L HA 0.946 5.286 4.340 0.000 0.000 0.278 126 L C 0.531 177.102 176.870 -0.499 0.000 1.023 126 L CA -0.217 54.423 54.840 -0.332 0.000 0.811 126 L CB 1.854 43.776 42.059 -0.228 0.000 1.249 126 L HN 0.836 nan 8.230 nan 0.000 0.431 127 G N 1.109 109.450 108.800 -0.766 0.000 2.690 127 G HA2 0.778 4.738 3.960 0.000 0.000 0.291 127 G HA3 0.778 4.738 3.960 0.000 0.000 0.291 127 G C -1.987 172.650 174.900 -0.439 0.000 1.403 127 G CA -0.447 44.120 45.100 -0.889 0.000 0.864 127 G HN 0.752 nan 8.290 nan 0.000 0.480 128 A N -0.163 122.586 122.820 -0.119 0.000 2.414 128 A HA 0.865 5.185 4.320 0.000 0.000 0.306 128 A C -0.921 176.789 177.584 0.210 0.000 1.054 128 A CA -0.590 51.499 52.037 0.087 0.000 0.724 128 A CB 1.525 20.513 19.000 -0.020 0.000 1.267 128 A HN 1.663 nan 8.150 nan 0.000 0.418 129 L N -0.198 121.125 121.223 0.168 0.000 2.283 129 L HA 0.806 5.146 4.340 0.000 0.000 0.259 129 L C -0.662 176.181 176.870 -0.045 0.000 1.027 129 L CA -1.001 53.833 54.840 -0.011 0.000 0.828 129 L CB 0.325 42.298 42.059 -0.143 0.000 1.380 129 L HN 0.516 nan 8.230 nan 0.000 0.425 130 L N 1.183 122.354 121.223 -0.086 0.000 2.313 130 L HA 0.758 5.098 4.340 0.000 0.000 0.282 130 L C 0.744 177.573 176.870 -0.070 0.000 1.092 130 L CA 0.027 54.843 54.840 -0.041 0.000 0.831 130 L CB 0.538 42.595 42.059 -0.003 0.000 1.159 130 L HN 0.964 nan 8.230 nan 0.000 0.442 131 G N 1.202 109.973 108.800 -0.049 0.000 3.108 131 G HA2 0.351 4.311 3.960 0.000 0.000 0.268 131 G HA3 0.351 4.311 3.960 0.000 0.000 0.268 131 G C -0.862 173.983 174.900 -0.093 0.000 1.361 131 G CA -0.337 44.716 45.100 -0.078 0.000 1.047 131 G HN 0.526 nan 8.290 nan 0.000 0.540 132 D N 0.114 120.470 120.400 -0.072 0.000 2.738 132 D HA 0.297 4.937 4.640 0.000 0.000 0.246 132 D C 0.059 176.395 176.300 0.059 0.000 1.270 132 D CA 0.102 54.081 54.000 -0.035 0.000 0.833 132 D CB 0.453 41.216 40.800 -0.063 0.000 1.040 132 D HN 0.188 nan 8.370 nan 0.000 0.487 133 T N 1.523 116.128 114.554 0.085 0.000 2.824 133 T HA 0.431 4.781 4.350 0.000 0.000 0.280 133 T C -2.383 172.424 174.700 0.178 0.000 0.995 133 T CA -1.611 60.550 62.100 0.101 0.000 1.009 133 T CB 2.020 70.925 68.868 0.062 0.000 0.955 133 T HN -0.038 nan 8.240 nan 0.000 0.452 134 P HA 0.036 nan 4.420 nan 0.000 0.270 134 P C 0.895 178.311 177.300 0.193 0.000 1.223 134 P CA -0.294 62.942 63.100 0.227 0.000 0.785 134 P CB 0.591 32.317 31.700 0.043 0.000 0.923 135 H N -0.253 119.007 119.070 0.317 0.000 2.495 135 H HA -0.050 4.506 4.556 0.000 0.000 0.287 135 H C 1.246 176.696 175.328 0.203 0.000 1.033 135 H CA 1.582 57.790 56.048 0.266 0.000 1.307 135 H CB -1.352 28.518 29.762 0.180 0.000 1.401 135 H HN 0.443 nan 8.280 nan 0.000 0.555 136 T N -0.134 114.290 114.554 -0.217 0.000 3.400 136 T HA 0.371 4.721 4.350 0.000 0.000 0.254 136 T C 1.050 175.762 174.700 0.019 0.000 1.153 136 T CA 0.920 62.964 62.100 -0.094 0.000 1.012 136 T CB -0.743 68.004 68.868 -0.202 0.000 0.994 136 T HN 0.808 nan 8.240 nan 0.000 0.555 137 R N 0.830 121.371 120.500 0.068 0.000 2.664 137 R HA 0.690 5.030 4.340 0.000 0.000 0.266 137 R C -3.356 172.988 176.300 0.073 0.000 1.046 137 R CA -1.391 54.744 56.100 0.058 0.000 0.885 137 R CB -0.689 29.634 30.300 0.037 0.000 1.254 137 R HN 0.145 nan 8.270 nan 0.000 0.465 138 P HA 0.210 nan 4.420 nan 0.000 0.268 138 P C -0.230 177.085 177.300 0.026 0.000 1.208 138 P CA -0.226 62.895 63.100 0.034 0.000 0.777 138 P CB 0.665 32.377 31.700 0.020 0.000 0.875 139 V N 4.442 124.358 119.914 0.003 0.000 2.455 139 V HA 0.140 4.260 4.120 0.000 0.000 0.273 139 V C -1.771 174.321 176.094 -0.005 0.000 1.045 139 V CA -1.167 61.127 62.300 -0.010 0.000 0.976 139 V CB 0.145 31.936 31.823 -0.053 0.000 0.993 139 V HN 0.578 nan 8.190 nan 0.000 0.475 140 P HA 0.301 nan 4.420 nan 0.000 0.276 140 P C -0.889 176.423 177.300 0.019 0.000 1.235 140 P CA -0.111 62.997 63.100 0.013 0.000 0.772 140 P CB 0.825 32.535 31.700 0.017 0.000 0.871 141 V N 3.013 122.940 119.914 0.023 0.000 2.487 141 V HA 0.504 4.624 4.120 0.000 0.000 0.298 141 V C 0.048 176.177 176.094 0.059 0.000 1.028 141 V CA -0.406 61.917 62.300 0.039 0.000 0.860 141 V CB 1.667 33.497 31.823 0.011 0.000 0.991 141 V HN 0.706 nan 8.190 nan 0.000 0.427 142 S N 2.870 118.633 115.700 0.104 0.000 2.542 142 S HA 0.878 5.348 4.470 0.000 0.000 0.293 142 S C -0.019 174.678 174.600 0.162 0.000 1.089 142 S CA -0.494 57.769 58.200 0.104 0.000 0.961 142 S CB 1.982 65.227 63.200 0.076 0.000 1.062 142 S HN 1.017 nan 8.310 nan 0.000 0.483 143 G N 0.217 109.093 108.800 0.125 0.000 2.477 143 G HA2 0.619 4.579 3.960 0.000 0.000 0.304 143 G HA3 0.619 4.579 3.960 0.000 0.000 0.304 143 G C -1.252 173.746 174.900 0.162 0.000 1.175 143 G CA -0.854 44.333 45.100 0.146 0.000 0.907 143 G HN 0.863 nan 8.290 nan 0.000 0.509 144 V N -0.270 119.755 119.914 0.186 0.000 2.733 144 V HA 0.738 4.858 4.120 0.000 0.000 0.306 144 V C -0.169 176.005 176.094 0.135 0.000 1.084 144 V CA -0.531 61.865 62.300 0.160 0.000 0.905 144 V CB 1.993 33.938 31.823 0.203 0.000 1.010 144 V HN 1.018 nan 8.190 nan 0.000 0.424 145 T N 2.049 116.666 114.554 0.104 0.000 2.889 145 T HA 0.447 4.797 4.350 0.000 0.000 0.315 145 T C 0.070 174.818 174.700 0.080 0.000 1.291 145 T CA -0.109 62.045 62.100 0.090 0.000 1.028 145 T CB 2.121 71.033 68.868 0.073 0.000 1.235 145 T HN 0.505 nan 8.240 nan 0.000 0.491 146 S N 2.035 117.782 115.700 0.078 0.000 2.629 146 S HA 0.231 4.701 4.470 0.000 0.000 0.236 146 S C -0.192 174.445 174.600 0.061 0.000 1.010 146 S CA -0.370 57.872 58.200 0.070 0.000 0.981 146 S CB 0.096 63.342 63.200 0.077 0.000 0.919 146 S HN 0.783 nan 8.310 nan 0.000 0.514 147 D N 3.129 123.564 120.400 0.058 0.000 2.352 147 D HA 0.192 4.832 4.640 0.000 0.000 0.245 147 D C -1.187 175.138 176.300 0.042 0.000 1.224 147 D CA -1.988 52.041 54.000 0.048 0.000 0.879 147 D CB 1.155 41.983 40.800 0.047 0.000 1.057 147 D HN 0.043 nan 8.370 nan 0.000 0.491 148 P HA -0.163 nan 4.420 nan 0.000 0.220 148 P C 0.940 178.258 177.300 0.029 0.000 1.148 148 P CA 0.731 63.851 63.100 0.033 0.000 0.803 148 P CB 0.358 32.075 31.700 0.030 0.000 0.782 149 D N 0.305 120.722 120.400 0.028 0.000 2.077 149 D HA -0.124 4.516 4.640 0.000 0.000 0.193 149 D C 2.172 178.488 176.300 0.026 0.000 0.989 149 D CA 1.041 55.056 54.000 0.025 0.000 0.831 149 D CB -0.418 40.396 40.800 0.023 0.000 0.979 149 D HN 0.059 nan 8.370 nan 0.000 0.449 150 L N 0.787 122.028 121.223 0.030 0.000 2.081 150 L HA -0.229 4.111 4.340 0.000 0.000 0.212 150 L C 2.837 179.726 176.870 0.033 0.000 1.080 150 L CA 1.230 56.089 54.840 0.031 0.000 0.754 150 L CB -0.504 41.577 42.059 0.037 0.000 0.893 150 L HN 0.081 nan 8.230 nan 0.000 0.433 151 A N 0.013 122.854 122.820 0.035 0.000 1.917 151 A HA -0.253 4.068 4.320 0.000 0.000 0.219 151 A C 2.377 179.979 177.584 0.029 0.000 1.182 151 A CA 1.826 53.884 52.037 0.035 0.000 0.633 151 A CB -0.461 18.561 19.000 0.037 0.000 0.819 151 A HN 0.360 nan 8.150 nan 0.000 0.448 152 R N -0.686 119.830 120.500 0.026 0.000 2.055 152 R HA 0.045 4.385 4.340 0.000 0.000 0.228 152 R C 1.772 178.084 176.300 0.021 0.000 1.143 152 R CA 1.044 57.157 56.100 0.022 0.000 0.945 152 R CB -1.384 28.928 30.300 0.019 0.000 0.841 152 R HN 0.588 nan 8.270 nan 0.000 0.429 156 L N 2.174 123.416 121.223 0.033 0.000 3.049 156 L HA -0.107 4.233 4.340 0.000 0.000 0.302 156 L C 1.628 178.520 176.870 0.037 0.000 0.961 156 L CA 1.433 56.297 54.840 0.040 0.000 1.022 156 L CB -1.642 40.447 42.059 0.048 0.000 1.553 156 L HN 0.105 nan 8.230 nan 0.000 0.439 157 E N 1.070 121.290 120.200 0.034 0.000 2.055 157 E HA -0.024 4.326 4.350 0.000 0.000 0.209 157 E C 0.904 177.522 176.600 0.030 0.000 1.036 157 E CA 1.903 58.320 56.400 0.029 0.000 0.849 157 E CB -0.008 29.709 29.700 0.027 0.000 0.767 157 E HN 1.000 nan 8.360 nan 0.000 0.461 158 E N -2.966 117.254 120.200 0.034 0.000 2.373 158 E HA 0.133 4.483 4.350 0.000 0.000 0.272 158 E C -1.612 175.012 176.600 0.041 0.000 1.231 158 E CA -0.139 56.283 56.400 0.036 0.000 0.906 158 E CB 1.028 30.746 29.700 0.029 0.000 1.397 158 E HN 0.012 nan 8.360 nan 0.000 0.410 159 T N 1.061 115.642 114.554 0.045 0.000 2.864 159 T HA 0.391 4.741 4.350 0.000 0.000 0.299 159 T C 0.016 174.749 174.700 0.055 0.000 1.011 159 T CA -0.311 61.823 62.100 0.056 0.000 0.975 159 T CB 0.869 69.779 68.868 0.070 0.000 0.962 159 T HN 0.416 nan 8.240 nan 0.000 0.448 160 K N 3.159 123.594 120.400 0.059 0.000 2.314 160 K HA 0.114 4.434 4.320 0.000 0.000 0.198 160 K C 0.151 176.781 176.600 0.051 0.000 1.045 160 K CA -0.041 56.272 56.287 0.043 0.000 0.988 160 K CB 0.114 32.633 32.500 0.031 0.000 0.783 160 K HN 0.640 nan 8.250 nan 0.000 0.484 161 Y N 2.898 123.175 120.300 -0.039 0.000 2.802 161 Y HA -0.136 4.414 4.550 0.000 0.000 0.333 161 Y C -0.542 175.341 175.900 -0.028 0.000 1.244 161 Y CA 0.695 58.765 58.100 -0.049 0.000 1.558 161 Y CB 0.224 38.629 38.460 -0.091 0.000 1.233 161 Y HN -0.004 nan 8.280 nan 0.000 0.547 162 E N 4.141 123.880 120.200 -0.769 0.000 2.246 162 E HA 0.629 4.979 4.350 0.000 0.000 0.266 162 E C -0.289 175.782 176.600 -0.882 0.000 0.880 162 E CA -0.341 55.688 56.400 -0.618 0.000 0.762 162 E CB 1.670 31.199 29.700 -0.285 0.000 1.180 162 E HN 0.911 nan 8.360 nan 0.000 0.416 163 G N 2.796 111.231 108.800 -0.609 0.000 2.344 163 G HA2 0.132 4.092 3.960 0.000 0.000 0.282 163 G HA3 0.132 4.092 3.960 0.000 0.000 0.282 163 G C -2.805 172.131 174.900 0.060 0.000 1.281 163 G CA -0.923 44.005 45.100 -0.287 0.000 0.877 163 G HN 0.383 nan 8.290 nan 0.000 0.494 164 P HA 0.445 nan 4.420 nan 0.000 0.268 164 P C -0.400 177.126 177.300 0.376 0.000 1.205 164 P CA 0.337 63.571 63.100 0.224 0.000 0.771 164 P CB 1.408 33.246 31.700 0.230 0.000 0.858 165 T N 0.024 114.702 114.554 0.207 0.000 2.910 165 T HA 0.702 5.052 4.350 0.000 0.000 0.287 165 T C 0.006 174.746 174.700 0.066 0.000 1.050 165 T CA -0.401 61.850 62.100 0.252 0.000 1.011 165 T CB 1.426 70.435 68.868 0.234 0.000 1.195 165 T HN 0.507 nan 8.240 nan 0.000 0.540 166 G N 0.471 109.378 108.800 0.179 0.000 3.209 166 G HA2 0.506 4.466 3.960 0.000 0.000 0.236 166 G HA3 0.506 4.466 3.960 0.000 0.000 0.236 166 G C 0.485 175.233 174.900 -0.254 0.000 1.329 166 G CA -0.545 44.537 45.100 -0.029 0.000 1.015 166 G HN 0.647 nan 8.290 nan 0.000 0.571 167 I N -0.104 120.031 120.570 -0.725 0.000 2.493 167 I HA -0.058 4.112 4.170 0.000 0.000 0.254 167 I C 2.577 178.433 176.117 -0.435 0.000 1.160 167 I CA 0.944 61.663 61.300 -0.968 0.000 1.445 167 I CB 0.008 37.125 38.000 -1.472 0.000 1.086 167 I HN 0.137 nan 8.210 nan 0.000 0.433 168 V N 0.686 120.516 119.914 -0.141 0.000 2.261 168 V HA -0.194 3.926 4.120 0.000 0.000 0.246 168 V C 2.585 178.773 176.094 0.157 0.000 1.047 168 V CA 1.996 64.348 62.300 0.087 0.000 1.015 168 V CB -1.709 30.238 31.823 0.206 0.000 0.642 168 V HN 0.532 nan 8.190 nan 0.000 0.446 169 G N 0.349 109.288 108.800 0.232 0.000 2.459 169 G HA2 -0.238 3.723 3.960 0.000 0.000 0.217 169 G HA3 -0.238 3.723 3.960 0.000 0.000 0.217 169 G C 1.478 176.461 174.900 0.138 0.000 1.183 169 G CA 1.103 46.333 45.100 0.217 0.000 0.776 169 G HN 0.351 nan 8.290 nan 0.000 0.552 170 I N 0.621 121.242 120.570 0.085 0.000 2.163 170 I HA -0.105 4.065 4.170 0.000 0.000 0.243 170 I C 2.666 178.825 176.117 0.069 0.000 1.085 170 I CA 0.800 62.151 61.300 0.086 0.000 1.347 170 I CB -1.193 36.872 38.000 0.109 0.000 1.044 170 I HN 0.177 nan 8.210 nan 0.000 0.408 171 L N 0.905 122.145 121.223 0.027 0.000 2.027 171 L HA -0.200 4.140 4.340 0.000 0.000 0.206 171 L C 2.573 179.503 176.870 0.099 0.000 1.074 171 L CA 1.858 56.736 54.840 0.063 0.000 0.745 171 L CB -1.028 41.070 42.059 0.064 0.000 0.898 171 L HN 0.296 nan 8.230 nan 0.000 0.433 172 Q N -0.432 119.435 119.800 0.111 0.000 2.170 172 Q HA -0.226 4.114 4.340 0.000 0.000 0.203 172 Q C 1.838 177.907 176.000 0.115 0.000 0.976 172 Q CA 1.719 57.594 55.803 0.119 0.000 0.858 172 Q CB -0.098 28.725 28.738 0.142 0.000 0.907 172 Q HN 0.612 nan 8.270 nan 0.000 0.433 173 E N 0.203 120.472 120.200 0.115 0.000 2.112 173 E HA -0.045 4.305 4.350 0.000 0.000 0.190 173 E C 1.873 178.548 176.600 0.124 0.000 0.979 173 E CA 0.922 57.389 56.400 0.112 0.000 0.814 173 E CB -0.207 29.553 29.700 0.100 0.000 0.762 173 E HN 0.445 nan 8.360 nan 0.000 0.460 174 A N 0.890 123.783 122.820 0.121 0.000 1.933 174 A HA -0.202 4.118 4.320 0.000 0.000 0.218 174 A C 2.616 180.285 177.584 0.143 0.000 1.175 174 A CA 1.426 53.547 52.037 0.141 0.000 0.628 174 A CB -0.953 18.120 19.000 0.121 0.000 0.814 174 A HN 0.331 nan 8.150 nan 0.000 0.444 175 C N -0.617 118.752 119.300 0.115 0.000 2.413 175 C HA -0.130 4.330 4.460 0.000 0.000 0.276 175 C C 3.358 178.404 174.990 0.092 0.000 1.236 175 C CA 1.801 60.877 59.018 0.097 0.000 1.735 175 C CB -1.489 26.305 27.740 0.090 0.000 2.031 175 C HN 0.813 nan 8.230 nan 0.000 0.474 176 T N -1.549 113.068 114.554 0.106 0.000 2.821 176 T HA -0.242 4.108 4.350 0.000 0.000 0.267 176 T C 1.655 176.420 174.700 0.107 0.000 1.046 176 T CA 2.050 64.207 62.100 0.095 0.000 1.139 176 T CB -0.778 68.146 68.868 0.093 0.000 0.871 176 T HN 0.681 nan 8.240 nan 0.000 0.454 177 H N 1.803 120.900 119.070 0.044 0.000 2.422 177 H HA 0.223 4.779 4.556 0.000 0.000 0.298 177 H C 2.188 177.536 175.328 0.033 0.000 1.098 177 H CA 1.491 57.561 56.048 0.037 0.000 1.315 177 H CB -0.669 29.116 29.762 0.038 0.000 1.382 177 H HN 0.511 nan 8.280 nan 0.000 0.523 178 A N -0.653 122.150 122.820 -0.029 0.000 2.167 178 A HA 0.248 4.568 4.320 0.000 0.000 0.214 178 A C 2.014 179.569 177.584 -0.048 0.000 1.151 178 A CA 0.899 52.892 52.037 -0.073 0.000 0.735 178 A CB -0.740 18.265 19.000 0.010 0.000 0.802 178 A HN 0.806 nan 8.150 nan 0.000 0.467 179 G N -1.496 107.294 108.800 -0.017 0.000 2.147 179 G HA2 -0.167 3.793 3.960 0.000 0.000 0.244 179 G HA3 -0.167 3.793 3.960 0.000 0.000 0.244 179 G C 0.003 174.918 174.900 0.024 0.000 1.005 179 G CA 0.172 45.273 45.100 0.001 0.000 0.713 179 G HN 0.857 nan 8.290 nan 0.000 0.515 180 V N 1.428 121.365 119.914 0.038 0.000 2.350 180 V HA 0.403 4.523 4.120 0.000 0.000 0.276 180 V C -1.652 174.472 176.094 0.050 0.000 1.028 180 V CA -1.799 60.530 62.300 0.049 0.000 0.860 180 V CB 1.613 33.474 31.823 0.062 0.000 0.990 180 V HN 0.109 nan 8.190 nan 0.000 0.453 181 P HA 0.252 nan 4.420 nan 0.000 0.261 181 P C -0.487 176.843 177.300 0.051 0.000 1.183 181 P CA 0.552 63.679 63.100 0.045 0.000 0.761 181 P CB 0.549 32.270 31.700 0.036 0.000 0.785 182 A N 3.060 125.915 122.820 0.058 0.000 2.515 182 A HA 0.732 5.052 4.320 0.000 0.000 0.298 182 A C -1.298 176.326 177.584 0.067 0.000 1.059 182 A CA -0.708 51.367 52.037 0.063 0.000 0.698 182 A CB 1.902 20.947 19.000 0.075 0.000 1.289 182 A HN 0.420 nan 8.150 nan 0.000 0.404 183 V N 1.406 121.357 119.914 0.062 0.000 2.925 183 V HA 0.833 4.954 4.120 0.000 0.000 0.311 183 V C -0.588 175.541 176.094 0.059 0.000 1.104 183 V CA 0.111 62.452 62.300 0.069 0.000 0.954 183 V CB 2.475 34.332 31.823 0.056 0.000 1.022 183 V HN 1.614 nan 8.190 nan 0.000 0.427 184 S N 6.513 122.266 115.700 0.088 0.000 2.501 184 S HA 0.808 5.278 4.470 0.000 0.000 0.301 184 S C -0.897 173.708 174.600 0.007 0.000 1.096 184 S CA -0.797 57.413 58.200 0.017 0.000 1.063 184 S CB 1.513 64.760 63.200 0.078 0.000 1.042 184 S HN 0.758 nan 8.310 nan 0.000 0.494 185 L N 2.049 123.179 121.223 -0.154 0.000 2.296 185 L HA 0.557 4.897 4.340 0.000 0.000 0.286 185 L C -1.212 175.478 176.870 -0.301 0.000 1.023 185 L CA -0.575 54.202 54.840 -0.105 0.000 0.812 185 L CB 0.857 42.864 42.059 -0.086 0.000 1.223 185 L HN 0.716 nan 8.230 nan 0.000 0.421 186 W N 2.223 123.504 121.300 -0.032 0.000 2.529 186 W HA 0.698 5.358 4.660 0.000 0.000 0.321 186 W C -0.112 176.372 176.519 -0.059 0.000 1.047 186 W CA -0.368 56.945 57.345 -0.052 0.000 1.216 186 W CB 1.930 31.348 29.460 -0.069 0.000 1.357 186 W HN 0.446 nan 8.180 nan 0.000 0.489 187 A N 2.162 125.055 122.820 0.122 0.000 2.324 187 A HA 0.889 5.209 4.320 0.000 0.000 0.330 187 A C -0.685 176.940 177.584 0.068 0.000 1.165 187 A CA -0.806 51.262 52.037 0.051 0.000 0.813 187 A CB 0.769 19.750 19.000 -0.032 0.000 1.197 187 A HN 0.743 nan 8.150 nan 0.000 0.484 188 A N 2.036 124.875 122.820 0.033 0.000 2.260 188 A HA 0.586 4.906 4.320 0.000 0.000 0.308 188 A C -0.456 177.124 177.584 -0.006 0.000 1.254 188 A CA -0.344 51.700 52.037 0.012 0.000 0.874 188 A CB 0.264 19.265 19.000 0.002 0.000 1.153 188 A HN 0.931 nan 8.150 nan 0.000 0.527 189 V N 5.733 125.639 119.914 -0.012 0.000 2.370 189 V HA 0.306 4.426 4.120 0.000 0.000 0.279 189 V C -2.134 173.960 176.094 -0.000 0.000 1.029 189 V CA -1.767 60.520 62.300 -0.020 0.000 0.870 189 V CB 1.466 33.267 31.823 -0.036 0.000 0.984 189 V HN 0.778 nan 8.190 nan 0.000 0.451 190 P HA -0.070 nan 4.420 nan 0.000 0.256 190 P C 0.593 177.829 177.300 -0.107 0.000 1.173 190 P CA 0.436 63.479 63.100 -0.095 0.000 0.768 190 P CB 0.184 31.680 31.700 -0.340 0.000 0.758 191 H N 4.009 123.014 119.070 -0.109 0.000 2.457 191 H HA -0.181 4.375 4.556 0.000 0.000 0.294 191 H C 1.493 176.822 175.328 0.002 0.000 1.064 191 H CA 1.595 57.626 56.048 -0.028 0.000 1.330 191 H CB -1.476 28.306 29.762 0.034 0.000 1.395 191 H HN 0.505 nan 8.280 nan 0.000 0.541 192 Y N 0.979 121.114 120.300 -0.276 0.000 2.421 192 Y HA 0.297 4.847 4.550 0.000 0.000 0.292 192 Y C 0.620 176.483 175.900 -0.061 0.000 1.136 192 Y CA 0.157 58.111 58.100 -0.244 0.000 1.255 192 Y CB -0.307 38.029 38.460 -0.208 0.000 0.991 192 Y HN -0.027 nan 8.280 nan 0.000 0.552 193 V N 2.223 121.946 119.914 -0.319 0.000 2.260 193 V HA 0.164 4.284 4.120 0.000 0.000 0.263 193 V C 0.581 176.670 176.094 -0.008 0.000 1.036 193 V CA 0.179 62.404 62.300 -0.124 0.000 0.874 193 V CB 0.436 32.168 31.823 -0.152 0.000 1.116 193 V HN 0.466 nan 8.190 nan 0.000 0.454 194 S N 1.359 117.063 115.700 0.007 0.000 2.540 194 S HA 0.186 4.656 4.470 0.000 0.000 0.218 194 S C 0.539 175.166 174.600 0.046 0.000 0.977 194 S CA -0.435 57.782 58.200 0.029 0.000 0.918 194 S CB -0.036 63.176 63.200 0.020 0.000 0.806 194 S HN 0.645 nan 8.310 nan 0.000 0.496 195 Q N 2.733 122.571 119.800 0.063 0.000 2.271 195 Q HA 0.277 4.617 4.340 0.000 0.000 0.273 195 Q C -1.682 174.359 176.000 0.069 0.000 1.051 195 Q CA -1.456 54.382 55.803 0.060 0.000 0.901 195 Q CB 0.244 29.014 28.738 0.053 0.000 1.174 195 Q HN 0.123 nan 8.270 nan 0.000 0.385 196 P HA -0.224 nan 4.420 nan 0.000 0.227 196 P C -2.020 175.285 177.300 0.008 0.000 1.154 196 P CA 1.330 64.440 63.100 0.017 0.000 0.879 196 P CB -0.939 30.771 31.700 0.015 0.000 0.779 197 P HA 0.109 nan 4.420 nan 0.000 0.280 197 P C -0.489 176.803 177.300 -0.013 0.000 1.386 197 P CA 0.338 63.452 63.100 0.023 0.000 0.899 197 P CB 0.131 31.871 31.700 0.067 0.000 1.098 198 N N 4.987 123.587 118.700 -0.167 0.000 2.841 198 N HA 0.218 4.958 4.740 0.000 0.000 0.257 198 N C -2.023 173.196 175.510 -0.485 0.000 1.396 198 N CA -1.983 50.802 53.050 -0.442 0.000 0.823 198 N CB 1.214 39.497 38.487 -0.340 0.000 1.162 198 N HN 0.064 nan 8.380 nan 0.000 0.503 199 P HA -0.063 nan 4.420 nan 0.000 0.219 199 P C 1.360 178.434 177.300 -0.377 0.000 1.150 199 P CA 0.871 63.769 63.100 -0.337 0.000 0.814 199 P CB 0.641 32.210 31.700 -0.219 0.000 0.787 200 K N 0.161 120.227 120.400 -0.555 0.000 2.063 200 K HA -0.134 4.186 4.320 0.000 0.000 0.208 200 K C 1.941 178.338 176.600 -0.337 0.000 1.048 200 K CA 1.644 57.672 56.287 -0.431 0.000 0.928 200 K CB -0.544 31.627 32.500 -0.547 0.000 0.713 200 K HN -0.009 nan 8.250 nan 0.000 0.442 201 A N 0.122 122.711 122.820 -0.384 0.000 1.970 201 A HA -0.052 4.268 4.320 0.000 0.000 0.216 201 A C 2.084 179.541 177.584 -0.212 0.000 1.170 201 A CA 1.652 53.538 52.037 -0.253 0.000 0.645 201 A CB -0.670 18.190 19.000 -0.233 0.000 0.816 201 A HN 0.388 nan 8.150 nan 0.000 0.447 202 T N 0.408 114.819 114.554 -0.239 0.000 2.684 202 T HA -0.168 4.182 4.350 0.000 0.000 0.267 202 T C 1.807 176.376 174.700 -0.219 0.000 1.036 202 T CA 1.673 63.642 62.100 -0.218 0.000 1.148 202 T CB -0.362 68.368 68.868 -0.231 0.000 0.863 202 T HN 0.293 nan 8.240 nan 0.000 0.436 203 L N 1.333 122.420 121.223 -0.227 0.000 2.083 203 L HA 0.112 4.452 4.340 0.000 0.000 0.209 203 L C 2.567 179.346 176.870 -0.151 0.000 1.083 203 L CA 1.680 56.399 54.840 -0.202 0.000 0.752 203 L CB -1.109 40.840 42.059 -0.182 0.000 0.899 203 L HN 0.230 nan 8.230 nan 0.000 0.433 204 A N -0.710 122.027 122.820 -0.139 0.000 1.902 204 A HA -0.157 4.163 4.320 0.000 0.000 0.217 204 A C 2.267 179.798 177.584 -0.089 0.000 1.181 204 A CA 1.858 53.836 52.037 -0.099 0.000 0.623 204 A CB -0.752 18.194 19.000 -0.090 0.000 0.818 204 A HN 0.480 nan 8.150 nan 0.000 0.443 205 L N -0.690 120.467 121.223 -0.110 0.000 1.994 205 L HA -0.175 4.165 4.340 0.000 0.000 0.208 205 L C 2.626 179.439 176.870 -0.094 0.000 1.071 205 L CA 1.160 55.938 54.840 -0.103 0.000 0.745 205 L CB -0.563 41.418 42.059 -0.129 0.000 0.892 205 L HN 0.374 nan 8.230 nan 0.000 0.431 206 L N -0.258 120.893 121.223 -0.119 0.000 2.042 206 L HA -0.246 4.094 4.340 0.000 0.000 0.210 206 L C 2.464 179.291 176.870 -0.071 0.000 1.076 206 L CA 1.171 55.946 54.840 -0.109 0.000 0.749 206 L CB -0.717 41.238 42.059 -0.175 0.000 0.893 206 L HN 0.413 nan 8.230 nan 0.000 0.432 207 N N 0.180 118.836 118.700 -0.073 0.000 2.104 207 N HA -0.237 4.503 4.740 0.000 0.000 0.190 207 N C 1.955 177.450 175.510 -0.026 0.000 1.024 207 N CA 1.355 54.378 53.050 -0.045 0.000 0.853 207 N CB -0.325 38.134 38.487 -0.046 0.000 1.008 207 N HN 0.227 nan 8.380 nan 0.000 0.424 208 R N 0.889 121.371 120.500 -0.031 0.000 2.090 208 R HA 0.051 4.391 4.340 0.000 0.000 0.228 208 R C 2.051 178.346 176.300 -0.008 0.000 1.110 208 R CA 0.513 56.603 56.100 -0.016 0.000 0.973 208 R CB -0.675 29.614 30.300 -0.018 0.000 0.869 208 R HN 0.144 nan 8.270 nan 0.000 0.440 209 L N 1.045 122.259 121.223 -0.014 0.000 2.083 209 L HA -0.085 4.255 4.340 0.000 0.000 0.209 209 L C 2.029 178.913 176.870 0.022 0.000 1.083 209 L CA 2.045 56.885 54.840 0.001 0.000 0.752 209 L CB -0.588 41.469 42.059 -0.003 0.000 0.899 209 L HN 0.379 nan 8.230 nan 0.000 0.433 210 E N -0.888 119.325 120.200 0.023 0.000 2.077 210 E HA -0.236 4.114 4.350 0.000 0.000 0.193 210 E C 1.621 178.239 176.600 0.030 0.000 0.989 210 E CA 1.371 57.795 56.400 0.040 0.000 0.800 210 E CB 0.000 29.720 29.700 0.033 0.000 0.746 210 E HN 0.560 nan 8.360 nan 0.000 0.452 211 D N 0.278 120.689 120.400 0.018 0.000 2.178 211 D HA -0.133 4.507 4.640 0.000 0.000 0.202 211 D C 1.944 178.254 176.300 0.017 0.000 0.974 211 D CA 0.517 54.527 54.000 0.016 0.000 0.841 211 D CB 0.022 40.829 40.800 0.011 0.000 0.953 211 D HN 0.197 nan 8.370 nan 0.000 0.478 212 L N 0.453 121.687 121.223 0.018 0.000 2.068 212 L HA -0.061 4.280 4.340 0.000 0.000 0.204 212 L C 1.825 178.706 176.870 0.019 0.000 1.076 212 L CA 1.149 55.999 54.840 0.018 0.000 0.753 212 L CB -0.086 41.983 42.059 0.017 0.000 0.910 212 L HN -0.112 nan 8.230 nan 0.000 0.439 213 I N -0.648 119.936 120.570 0.024 0.000 3.030 213 I HA 0.030 4.200 4.170 0.000 0.000 0.270 213 I C 0.352 176.481 176.117 0.021 0.000 1.211 213 I CA 0.367 61.681 61.300 0.024 0.000 1.479 213 I CB -1.131 36.891 38.000 0.038 0.000 1.105 213 I HN 0.319 nan 8.210 nan 0.000 0.447 214 D N 1.027 121.443 120.400 0.026 0.000 2.828 214 D HA -0.169 4.471 4.640 0.000 0.000 0.241 214 D C -0.804 175.514 176.300 0.030 0.000 1.142 214 D CA 0.300 54.315 54.000 0.024 0.000 0.755 214 D CB -0.701 40.108 40.800 0.013 0.000 1.014 214 D HN -0.011 nan 8.370 nan 0.000 0.420 215 V N 1.844 121.793 119.914 0.058 0.000 2.668 215 V HA 0.376 4.496 4.120 0.000 0.000 0.304 215 V C 0.236 176.417 176.094 0.145 0.000 1.071 215 V CA -0.966 61.386 62.300 0.087 0.000 0.894 215 V CB 1.984 33.863 31.823 0.093 0.000 1.008 215 V HN 0.294 nan 8.190 nan 0.000 0.425 216 R N 4.858 125.448 120.500 0.150 0.000 2.446 216 R HA 0.303 4.643 4.340 0.000 0.000 0.314 216 R C -0.732 175.742 176.300 0.291 0.000 1.003 216 R CA 0.518 56.718 56.100 0.167 0.000 1.018 216 R CB -0.114 30.270 30.300 0.139 0.000 0.945 216 R HN 0.609 nan 8.270 nan 0.000 0.419 217 I N 8.149 128.820 120.570 0.168 0.000 2.321 217 I HA 0.319 4.489 4.170 0.000 0.000 0.291 217 I C -1.880 174.206 176.117 -0.051 0.000 0.998 217 I CA -2.484 58.837 61.300 0.036 0.000 1.227 217 I CB 1.862 39.834 38.000 -0.046 0.000 1.368 217 I HN 0.522 nan 8.210 nan 0.000 0.466 218 P HA 0.192 nan 4.420 nan 0.000 0.276 218 P C 0.203 177.507 177.300 0.006 0.000 1.253 218 P CA -0.188 62.858 63.100 -0.091 0.000 0.766 218 P CB 0.619 32.228 31.700 -0.152 0.000 0.845 219 L N 1.924 123.163 121.223 0.027 0.000 2.592 219 L HA 0.192 4.532 4.340 0.000 0.000 0.227 219 L C 1.814 178.740 176.870 0.092 0.000 1.127 219 L CA 0.409 55.264 54.840 0.026 0.000 0.884 219 L CB -0.918 41.093 42.059 -0.080 0.000 1.065 219 L HN 0.601 nan 8.230 nan 0.000 0.457 220 G N 1.334 110.179 108.800 0.074 0.000 2.684 220 G HA2 -0.382 3.578 3.960 0.000 0.000 0.332 220 G HA3 -0.382 3.578 3.960 0.000 0.000 0.332 220 G C 0.861 175.777 174.900 0.027 0.000 1.306 220 G CA 0.801 45.927 45.100 0.043 0.000 1.002 220 G HN 0.367 nan 8.290 nan 0.000 0.545 221 E N 0.715 120.934 120.200 0.031 0.000 2.481 221 E HA 0.202 4.552 4.350 0.000 0.000 0.195 221 E C 2.702 179.294 176.600 -0.014 0.000 1.047 221 E CA 0.249 56.652 56.400 0.004 0.000 0.867 221 E CB -0.064 29.637 29.700 0.002 0.000 0.858 221 E HN 0.531 nan 8.360 nan 0.000 0.513 222 L N 1.065 122.267 121.223 -0.034 0.000 1.990 222 L HA -0.186 4.154 4.340 0.000 0.000 0.213 222 L C -0.521 176.300 176.870 -0.083 0.000 1.072 222 L CA 1.803 56.583 54.840 -0.099 0.000 0.755 222 L CB -1.441 40.486 42.059 -0.221 0.000 0.889 222 L HN 0.127 nan 8.230 nan 0.000 0.432 223 P HA -0.184 nan 4.420 nan 0.000 0.216 223 P C 1.127 178.414 177.300 -0.021 0.000 1.150 223 P CA 1.341 64.412 63.100 -0.047 0.000 0.837 223 P CB -0.010 31.668 31.700 -0.037 0.000 0.786 224 E N -0.415 119.777 120.200 -0.013 0.000 2.051 224 E HA -0.185 4.165 4.350 0.000 0.000 0.192 224 E C 1.671 178.279 176.600 0.014 0.000 0.991 224 E CA 1.096 57.498 56.400 0.003 0.000 0.799 224 E CB -0.763 28.939 29.700 0.003 0.000 0.748 224 E HN 0.241 nan 8.360 nan 0.000 0.449 225 D N 0.818 121.219 120.400 0.002 0.000 2.149 225 D HA -0.158 4.482 4.640 0.000 0.000 0.198 225 D C 1.922 178.250 176.300 0.047 0.000 0.990 225 D CA 1.506 55.515 54.000 0.015 0.000 0.839 225 D CB -0.245 40.544 40.800 -0.019 0.000 0.948 225 D HN 0.225 nan 8.370 nan 0.000 0.460 226 A N 0.741 123.565 122.820 0.007 0.000 1.897 226 A HA -0.142 4.178 4.320 0.000 0.000 0.215 226 A C 2.177 179.851 177.584 0.149 0.000 1.181 226 A CA 1.238 53.285 52.037 0.016 0.000 0.620 226 A CB -0.389 18.568 19.000 -0.071 0.000 0.821 226 A HN 0.091 nan 8.150 nan 0.000 0.443 227 R N -0.022 120.535 120.500 0.096 0.000 2.083 227 R HA -0.149 4.191 4.340 0.000 0.000 0.237 227 R C 2.278 178.648 176.300 0.117 0.000 1.137 227 R CA 1.648 57.809 56.100 0.102 0.000 0.951 227 R CB -0.520 29.813 30.300 0.056 0.000 0.851 227 R HN 0.410 nan 8.270 nan 0.000 0.434 228 A N 0.569 123.451 122.820 0.104 0.000 1.883 228 A HA -0.242 4.078 4.320 0.000 0.000 0.217 228 A C 1.980 179.635 177.584 0.118 0.000 1.186 228 A CA 1.549 53.638 52.037 0.088 0.000 0.624 228 A CB -1.290 17.753 19.000 0.072 0.000 0.822 228 A HN 0.754 nan 8.150 nan 0.000 0.444 229 W N 0.293 121.572 121.300 -0.035 0.000 2.318 229 W HA -0.260 4.400 4.660 0.000 0.000 0.313 229 W C 2.424 178.908 176.519 -0.058 0.000 1.221 229 W CA 2.297 59.613 57.345 -0.047 0.000 1.266 229 W CB -0.250 29.181 29.460 -0.047 0.000 1.150 229 W HN 0.478 nan 8.180 nan 0.000 0.496 230 Q N -0.190 119.746 119.800 0.227 0.000 2.046 230 Q HA -0.188 4.152 4.340 0.000 0.000 0.200 230 Q C 2.201 178.139 176.000 -0.104 0.000 0.975 230 Q CA 2.510 58.324 55.803 0.019 0.000 0.836 230 Q CB -0.406 28.485 28.738 0.255 0.000 0.896 230 Q HN 0.319 nan 8.270 nan 0.000 0.428 231 V N -2.459 117.442 119.914 -0.021 0.000 3.444 231 V HA 0.098 4.218 4.120 0.000 0.000 0.271 231 V C 1.414 177.454 176.094 -0.090 0.000 1.188 231 V CA 1.496 63.773 62.300 -0.039 0.000 1.168 231 V CB -0.463 31.359 31.823 -0.001 0.000 0.810 231 V HN 0.353 nan 8.190 nan 0.000 0.500 232 G N 0.160 108.870 108.800 -0.151 0.000 2.497 232 G HA2 -0.033 3.927 3.960 0.000 0.000 0.210 232 G HA3 -0.033 3.927 3.960 0.000 0.000 0.210 232 G C 1.375 176.095 174.900 -0.299 0.000 1.177 232 G CA 0.951 45.936 45.100 -0.192 0.000 0.822 232 G HN 0.355 nan 8.290 nan 0.000 0.550 233 V N 1.523 121.124 119.914 -0.520 0.000 2.343 233 V HA -0.171 3.949 4.120 0.000 0.000 0.247 233 V C 2.433 178.248 176.094 -0.464 0.000 1.051 233 V CA 2.322 64.242 62.300 -0.633 0.000 1.036 233 V CB -0.603 30.548 31.823 -1.121 0.000 0.654 233 V HN 0.308 nan 8.190 nan 0.000 0.451 234 D N -0.698 119.479 120.400 -0.372 0.000 2.239 234 D HA -0.255 4.385 4.640 0.000 0.000 0.202 234 D C 2.220 178.466 176.300 -0.090 0.000 0.993 234 D CA 1.237 55.154 54.000 -0.139 0.000 0.874 234 D CB -0.098 40.680 40.800 -0.037 0.000 0.922 234 D HN 0.468 nan 8.370 nan 0.000 0.464 235 Q N -0.368 119.362 119.800 -0.117 0.000 2.291 235 Q HA -0.031 4.309 4.340 0.000 0.000 0.205 235 Q C 0.198 176.154 176.000 -0.074 0.000 0.970 235 Q CA 0.271 56.026 55.803 -0.080 0.000 0.876 235 Q CB 0.105 28.796 28.738 -0.079 0.000 0.935 235 Q HN 0.345 nan 8.270 nan 0.000 0.455 236 L N 1.827 122.990 121.223 -0.100 0.000 2.536 236 L HA 0.118 4.458 4.340 0.000 0.000 0.282 236 L C 0.135 176.980 176.870 -0.041 0.000 1.174 236 L CA -0.675 54.121 54.840 -0.073 0.000 0.989 236 L CB -0.004 42.001 42.059 -0.089 0.000 1.311 236 L HN 0.113 nan 8.230 nan 0.000 0.455 241 S N 0.328 115.987 115.700 -0.068 0.000 3.900 241 S HA 0.525 4.995 4.470 0.000 0.000 0.248 241 S C 1.346 175.881 174.600 -0.109 0.000 1.310 241 S CA 1.011 59.158 58.200 -0.088 0.000 0.915 241 S CB -1.003 62.160 63.200 -0.061 0.000 1.588 241 S HN 0.960 nan 8.310 nan 0.000 0.472 242 E N 1.144 121.251 120.200 -0.156 0.000 2.427 242 E HA 0.259 4.609 4.350 0.000 0.000 0.196 242 E C 1.885 178.374 176.600 -0.185 0.000 1.028 242 E CA 1.088 57.397 56.400 -0.153 0.000 0.864 242 E CB -1.280 28.326 29.700 -0.157 0.000 0.813 242 E HN 1.147 nan 8.360 nan 0.000 0.514 243 V N 0.395 120.154 119.914 -0.259 0.000 2.515 243 V HA 0.213 4.333 4.120 0.000 0.000 0.250 243 V C 2.828 178.850 176.094 -0.119 0.000 1.058 243 V CA 2.545 64.709 62.300 -0.227 0.000 1.064 243 V CB -0.847 30.811 31.823 -0.275 0.000 0.675 243 V HN 0.572 nan 8.190 nan 0.000 0.461 244 A N 0.291 123.052 122.820 -0.099 0.000 1.858 244 A HA -0.064 4.256 4.320 0.000 0.000 0.216 244 A C 2.339 179.895 177.584 -0.047 0.000 1.190 244 A CA 2.754 54.753 52.037 -0.062 0.000 0.617 244 A CB -0.960 18.009 19.000 -0.051 0.000 0.827 244 A HN 0.971 nan 8.150 nan 0.000 0.443 245 E N -1.720 118.450 120.200 -0.050 0.000 2.085 245 E HA -0.229 4.121 4.350 0.000 0.000 0.194 245 E C 2.082 178.670 176.600 -0.020 0.000 0.994 245 E CA 1.949 58.330 56.400 -0.032 0.000 0.801 245 E CB -1.621 28.059 29.700 -0.033 0.000 0.743 245 E HN 1.450 nan 8.360 nan 0.000 0.453 246 Y N -0.813 119.474 120.300 -0.022 0.000 2.496 246 Y HA 0.620 5.170 4.550 0.000 0.000 0.313 246 Y C 2.205 178.111 175.900 0.011 0.000 1.184 246 Y CA 1.039 59.145 58.100 0.009 0.000 1.275 246 Y CB -0.881 37.608 38.460 0.049 0.000 1.103 246 Y HN 0.556 nan 8.280 nan 0.000 0.513 247 V N -1.969 117.941 119.914 -0.006 0.000 3.219 247 V HA 0.353 4.473 4.120 0.000 0.000 0.240 247 V C 1.087 177.179 176.094 -0.003 0.000 1.222 247 V CA 1.039 63.336 62.300 -0.005 0.000 1.181 247 V CB -0.628 31.184 31.823 -0.018 0.000 0.941 247 V HN 0.672 nan 8.190 nan 0.000 0.471 248 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 248 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 248 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 248 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481