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 3d5o_1_D DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.304 175.328 -0.041 0.000 0.993 1 H CA 0.000 56.023 56.048 -0.042 0.000 1.023 1 H CB 0.000 29.744 29.762 -0.030 0.000 1.292 2 T N 2.039 116.649 114.554 0.093 0.000 2.900 2 T HA 0.172 4.523 4.350 0.001 0.000 0.295 2 T C -0.743 173.924 174.700 -0.055 0.000 1.044 2 T CA -0.709 61.410 62.100 0.031 0.000 0.995 2 T CB 2.361 71.281 68.868 0.086 0.000 1.072 2 T HN 0.586 nan 8.240 nan 0.000 0.473 3 D N 1.808 122.161 120.400 -0.078 0.000 2.339 3 D HA 0.264 4.905 4.640 0.001 0.000 0.241 3 D C 0.301 176.437 176.300 -0.274 0.000 1.183 3 D CA -0.400 53.511 54.000 -0.147 0.000 0.859 3 D CB 0.428 41.191 40.800 -0.061 0.000 1.067 3 D HN 0.389 nan 8.370 nan 0.000 0.484 4 L N 2.436 123.329 121.223 -0.548 0.000 2.741 4 L HA 0.188 4.528 4.340 0.001 0.000 0.237 4 L C 0.491 177.152 176.870 -0.349 0.000 1.178 4 L CA -0.306 54.100 54.840 -0.722 0.000 0.973 4 L CB -0.051 41.032 42.059 -1.626 0.000 1.255 4 L HN 0.216 nan 8.230 nan 0.000 0.498 5 S N 0.560 116.184 115.700 -0.127 0.000 2.558 5 S HA 0.170 4.640 4.470 0.001 0.000 0.291 5 S C 1.434 176.064 174.600 0.051 0.000 1.306 5 S CA 0.580 58.833 58.200 0.089 0.000 1.056 5 S CB 0.725 63.960 63.200 0.058 0.000 0.836 5 S HN 0.663 nan 8.310 nan 0.000 0.504 6 G N 1.952 110.799 108.800 0.078 0.000 2.175 6 G HA2 -0.278 3.683 3.960 0.001 0.000 0.265 6 G HA3 -0.278 3.683 3.960 0.001 0.000 0.265 6 G C -0.056 174.829 174.900 -0.025 0.000 0.979 6 G CA 0.755 45.853 45.100 -0.003 0.000 0.663 6 G HN 0.630 nan 8.290 nan 0.000 0.533 7 K N -1.327 119.089 120.400 0.026 0.000 2.378 7 K HA 0.848 5.168 4.320 0.001 0.000 0.244 7 K C -0.702 175.933 176.600 0.058 0.000 1.039 7 K CA -0.929 55.343 56.287 -0.024 0.000 0.863 7 K CB 2.922 35.349 32.500 -0.123 0.000 1.326 7 K HN 0.119 nan 8.250 nan 0.000 0.460 8 V N 1.012 120.924 119.914 -0.004 0.000 3.178 8 V HA 0.392 4.513 4.120 0.001 0.000 0.302 8 V C -1.603 174.505 176.094 0.024 0.000 1.262 8 V CA -0.936 61.406 62.300 0.070 0.000 1.030 8 V CB 1.867 33.769 31.823 0.131 0.000 1.074 8 V HN 0.522 nan 8.190 nan 0.000 0.438 9 F N 2.469 122.588 119.950 0.281 0.000 2.404 9 F HA 0.629 5.156 4.527 0.001 0.000 0.345 9 F C 0.252 176.192 175.800 0.234 0.000 1.110 9 F CA -0.647 57.443 58.000 0.150 0.000 1.130 9 F CB 1.716 40.825 39.000 0.181 0.000 1.129 9 F HN 0.279 nan 8.300 nan 0.000 0.500 10 V N 3.178 123.240 119.914 0.246 0.000 2.409 10 V HA 0.538 4.658 4.120 0.001 0.000 0.291 10 V C -1.051 175.049 176.094 0.011 0.000 1.020 10 V CA -0.809 61.630 62.300 0.231 0.000 0.848 10 V CB 0.751 32.646 31.823 0.120 0.000 0.990 10 V HN 0.553 nan 8.190 nan 0.000 0.430 11 F N 7.344 127.310 119.950 0.027 0.000 2.334 11 F HA 0.478 5.006 4.527 0.001 0.000 0.365 11 F C -1.412 174.286 175.800 -0.170 0.000 1.124 11 F CA -1.956 55.999 58.000 -0.074 0.000 1.166 11 F CB 1.472 40.491 39.000 0.032 0.000 1.355 11 F HN 0.441 nan 8.300 nan 0.000 0.532 12 P HA 0.009 nan 4.420 nan 0.000 0.233 12 P C 0.331 177.616 177.300 -0.025 0.000 1.167 12 P CA 0.728 63.745 63.100 -0.138 0.000 0.770 12 P CB 0.305 31.815 31.700 -0.317 0.000 0.837 13 R N -0.370 120.141 120.500 0.019 0.000 2.710 13 R HA 0.354 4.695 4.340 0.001 0.000 0.270 13 R C -0.919 175.412 176.300 0.051 0.000 1.021 13 R CA -0.775 55.363 56.100 0.063 0.000 0.889 13 R CB -0.185 30.211 30.300 0.160 0.000 1.243 13 R HN 0.020 nan 8.270 nan 0.000 0.464 14 E N 2.115 122.332 120.200 0.028 0.000 1.944 14 E HA 0.275 4.625 4.350 0.001 0.000 0.272 14 E C -0.033 176.602 176.600 0.058 0.000 1.195 14 E CA 0.191 56.605 56.400 0.025 0.000 0.926 14 E CB 0.613 30.318 29.700 0.009 0.000 1.051 14 E HN 0.674 nan 8.360 nan 0.000 0.404 15 S N 0.680 116.426 115.700 0.077 0.000 2.759 15 S HA 0.427 4.897 4.470 0.001 0.000 0.310 15 S C 0.665 175.321 174.600 0.092 0.000 1.123 15 S CA -0.839 57.416 58.200 0.092 0.000 0.959 15 S CB 1.502 64.772 63.200 0.117 0.000 1.172 15 S HN 0.177 nan 8.310 nan 0.000 0.539 16 V N 0.022 120.002 119.914 0.111 0.000 3.635 16 V HA 0.133 4.253 4.120 0.001 0.000 0.266 16 V C 2.039 178.267 176.094 0.224 0.000 1.316 16 V CA 0.764 63.153 62.300 0.148 0.000 1.060 16 V CB -0.677 31.229 31.823 0.139 0.000 0.820 16 V HN 1.031 nan 8.190 nan 0.000 0.447 17 T N -3.068 111.601 114.554 0.192 0.000 3.038 17 T HA 0.097 4.448 4.350 0.001 0.000 0.244 17 T C 0.460 175.282 174.700 0.204 0.000 1.016 17 T CA -0.030 62.232 62.100 0.270 0.000 1.098 17 T CB -0.229 68.788 68.868 0.247 0.000 0.954 17 T HN 0.322 nan 8.240 nan 0.000 0.469 18 D N 4.016 124.502 120.400 0.142 0.000 2.581 18 D HA 0.188 4.829 4.640 0.001 0.000 0.238 18 D C 0.431 176.802 176.300 0.118 0.000 1.145 18 D CA 0.907 54.974 54.000 0.112 0.000 0.866 18 D CB 0.078 40.933 40.800 0.091 0.000 1.151 18 D HN 0.751 nan 8.370 nan 0.000 0.500 19 H N -1.734 117.250 119.070 -0.144 0.000 2.917 19 H HA 0.545 5.102 4.556 0.001 0.000 0.299 19 H C -1.702 173.537 175.328 -0.149 0.000 1.418 19 H CA -0.992 54.985 56.048 -0.118 0.000 1.138 19 H CB 0.231 29.757 29.762 -0.393 0.000 1.830 19 H HN 0.071 nan 8.280 nan 0.000 0.514 20 V N 1.785 121.622 119.914 -0.129 0.000 2.588 20 V HA 0.281 4.402 4.120 0.001 0.000 0.304 20 V C -0.329 175.691 176.094 -0.124 0.000 1.042 20 V CA -0.984 61.145 62.300 -0.284 0.000 0.877 20 V CB 1.629 33.157 31.823 -0.493 0.000 0.996 20 V HN 0.642 nan 8.190 nan 0.000 0.425 21 N N 3.691 122.320 118.700 -0.118 0.000 2.422 21 N HA 0.487 5.228 4.740 0.001 0.000 0.266 21 N C -1.046 174.465 175.510 0.002 0.000 1.007 21 N CA -0.458 52.570 53.050 -0.036 0.000 0.941 21 N CB 1.989 40.451 38.487 -0.042 0.000 1.115 21 N HN 0.378 nan 8.380 nan 0.000 0.492 22 L N 3.494 124.722 121.223 0.008 0.000 2.282 22 L HA 0.501 4.842 4.340 0.001 0.000 0.288 22 L C -0.212 176.671 176.870 0.022 0.000 1.033 22 L CA -0.555 54.327 54.840 0.069 0.000 0.807 22 L CB 0.943 43.070 42.059 0.114 0.000 1.209 22 L HN 0.375 nan 8.230 nan 0.000 0.423 23 I N 2.530 123.123 120.570 0.038 0.000 2.330 23 I HA 0.320 4.490 4.170 0.001 0.000 0.289 23 I C 0.283 176.418 176.117 0.031 0.000 1.001 23 I CA -0.256 61.049 61.300 0.007 0.000 1.193 23 I CB 1.330 39.326 38.000 -0.007 0.000 1.345 23 I HN 0.493 nan 8.210 nan 0.000 0.461 24 T N 7.515 122.083 114.554 0.022 0.000 2.832 24 T HA 0.220 4.571 4.350 0.001 0.000 0.296 24 T C -1.733 172.992 174.700 0.041 0.000 0.968 24 T CA -0.812 61.316 62.100 0.048 0.000 1.107 24 T CB 0.686 69.591 68.868 0.062 0.000 0.916 24 T HN 0.478 nan 8.240 nan 0.000 0.517 25 P HA 0.346 nan 4.420 nan 0.000 0.236 25 P C -0.644 176.684 177.300 0.047 0.000 1.709 25 P CA 0.035 63.159 63.100 0.040 0.000 0.942 25 P CB 0.160 31.880 31.700 0.034 0.000 1.615 26 L N -0.117 121.140 121.223 0.056 0.000 2.424 26 L HA 0.281 4.621 4.340 0.001 0.000 0.258 26 L C 0.454 177.367 176.870 0.071 0.000 0.995 26 L CA -0.568 54.313 54.840 0.068 0.000 0.821 26 L CB 2.790 44.903 42.059 0.090 0.000 1.383 26 L HN -0.291 nan 8.230 nan 0.000 0.410 27 E N -0.133 120.109 120.200 0.071 0.000 2.514 27 E HA 0.118 4.468 4.350 0.001 0.000 0.215 27 E C -0.271 176.381 176.600 0.086 0.000 0.946 27 E CA -0.210 56.233 56.400 0.071 0.000 1.038 27 E CB 0.471 30.203 29.700 0.053 0.000 1.069 27 E HN 0.229 nan 8.360 nan 0.000 0.503 28 K N 2.359 122.814 120.400 0.091 0.000 2.511 28 K HA 0.032 4.353 4.320 0.001 0.000 0.280 28 K C -2.268 174.411 176.600 0.132 0.000 1.008 28 K CA -1.092 55.253 56.287 0.097 0.000 1.050 28 K CB 0.289 32.850 32.500 0.102 0.000 0.889 28 K HN -0.151 nan 8.250 nan 0.000 0.484 29 P HA 0.051 nan 4.420 nan 0.000 0.272 29 P C -1.144 176.285 177.300 0.215 0.000 1.240 29 P CA -0.461 62.742 63.100 0.173 0.000 0.791 29 P CB 0.507 32.251 31.700 0.074 0.000 0.978 30 L N 1.832 123.239 121.223 0.307 0.000 2.313 30 L HA 0.310 4.650 4.340 0.001 0.000 0.283 30 L C 0.993 178.143 176.870 0.466 0.000 1.013 30 L CA 0.496 55.542 54.840 0.344 0.000 0.816 30 L CB 1.125 43.365 42.059 0.302 0.000 1.236 30 L HN 0.410 nan 8.230 nan 0.000 0.419 31 Q N 1.425 121.465 119.800 0.401 0.000 2.580 31 Q HA 0.309 4.649 4.340 0.001 0.000 0.239 31 Q C -0.280 175.880 176.000 0.267 0.000 0.873 31 Q CA 0.150 56.177 55.803 0.374 0.000 0.951 31 Q CB 0.934 29.785 28.738 0.188 0.000 1.172 31 Q HN 0.624 nan 8.270 nan 0.000 0.616 32 N N 0.298 119.136 118.700 0.229 0.000 2.362 32 N HA 0.556 5.297 4.740 0.001 0.000 0.299 32 N C -0.953 174.779 175.510 0.370 0.000 1.170 32 N CA -0.223 52.908 53.050 0.135 0.000 0.825 32 N CB 2.293 40.799 38.487 0.033 0.000 1.299 32 N HN -0.001 nan 8.380 nan 0.000 0.502 33 F N -1.861 118.201 119.950 0.186 0.000 2.765 33 F HA 0.459 4.986 4.527 0.001 0.000 0.313 33 F C -2.005 173.903 175.800 0.181 0.000 1.136 33 F CA -0.624 57.503 58.000 0.212 0.000 0.952 33 F CB 0.919 40.062 39.000 0.237 0.000 1.268 33 F HN 0.265 nan 8.300 nan 0.000 0.441 34 T N 3.938 118.802 114.554 0.517 0.000 2.933 34 T HA 0.723 5.074 4.350 0.001 0.000 0.305 34 T C -2.007 173.061 174.700 0.613 0.000 1.092 34 T CA -0.535 61.768 62.100 0.338 0.000 1.008 34 T CB 1.790 70.726 68.868 0.112 0.000 1.102 34 T HN 0.942 nan 8.240 nan 0.000 0.469 35 L N 2.162 123.650 121.223 0.442 0.000 2.408 35 L HA 0.887 5.227 4.340 0.001 0.000 0.268 35 L C -1.516 175.508 176.870 0.256 0.000 0.986 35 L CA -0.233 54.807 54.840 0.334 0.000 0.820 35 L CB 1.426 43.564 42.059 0.132 0.000 1.303 35 L HN 0.903 nan 8.230 nan 0.000 0.411 36 c N 3.937 122.719 118.600 0.302 0.000 3.090 36 c HA 0.966 5.536 4.570 0.001 0.000 0.305 36 c C -1.022 173.193 174.090 0.209 0.000 1.292 36 c CA -0.736 55.659 56.329 0.111 0.000 1.482 36 c CB 1.364 44.027 42.510 0.254 0.000 1.897 36 c HN 0.911 nan 8.230 nan 0.000 0.469 37 F N -0.818 119.059 119.950 -0.122 0.000 2.952 37 F HA 0.602 5.129 4.527 0.001 0.000 0.329 37 F C -1.543 174.239 175.800 -0.029 0.000 1.137 37 F CA -1.151 56.816 58.000 -0.056 0.000 0.889 37 F CB 0.622 39.571 39.000 -0.084 0.000 1.335 37 F HN 0.457 nan 8.300 nan 0.000 0.449 38 R N 1.464 122.155 120.500 0.318 0.000 2.445 38 R HA 0.909 5.250 4.340 0.001 0.000 0.308 38 R C -0.881 175.788 176.300 0.615 0.000 0.961 38 R CA -0.845 55.495 56.100 0.399 0.000 0.862 38 R CB 1.922 32.481 30.300 0.432 0.000 1.144 38 R HN 0.993 nan 8.270 nan 0.000 0.447 39 A N 2.068 125.216 122.820 0.546 0.000 2.430 39 A HA 0.659 4.980 4.320 0.001 0.000 0.300 39 A C -1.848 175.943 177.584 0.345 0.000 1.124 39 A CA -0.517 51.845 52.037 0.542 0.000 0.766 39 A CB 1.576 20.892 19.000 0.526 0.000 1.328 39 A HN 0.666 nan 8.150 nan 0.000 0.424 40 Y N 0.712 121.060 120.300 0.080 0.000 2.301 40 Y HA 0.545 5.096 4.550 0.001 0.000 0.334 40 Y C -0.631 175.209 175.900 -0.098 0.000 1.158 40 Y CA -0.687 57.228 58.100 -0.308 0.000 1.266 40 Y CB 1.021 38.734 38.460 -1.244 0.000 1.153 40 Y HN 0.899 nan 8.280 nan 0.000 0.453 41 S N 2.845 118.544 115.700 -0.001 0.000 2.599 41 S HA 0.600 5.071 4.470 0.001 0.000 0.287 41 S C -0.666 173.866 174.600 -0.114 0.000 1.105 41 S CA -0.370 57.695 58.200 -0.224 0.000 0.899 41 S CB 1.223 64.258 63.200 -0.275 0.000 1.100 41 S HN 0.636 nan 8.310 nan 0.000 0.482 42 D N 2.513 122.818 120.400 -0.158 0.000 2.670 42 D HA 0.247 4.887 4.640 0.001 0.000 0.255 42 D C -0.309 176.118 176.300 0.212 0.000 1.286 42 D CA -0.306 53.691 54.000 -0.005 0.000 0.830 42 D CB -0.234 40.440 40.800 -0.210 0.000 1.065 42 D HN 0.235 nan 8.370 nan 0.000 0.486 43 L N 0.583 121.921 121.223 0.192 0.000 2.399 43 L HA 0.356 4.696 4.340 0.001 0.000 0.266 43 L C 1.402 178.373 176.870 0.169 0.000 1.114 43 L CA 0.166 55.106 54.840 0.167 0.000 0.804 43 L CB 1.653 43.762 42.059 0.084 0.000 1.146 43 L HN -0.058 nan 8.230 nan 0.000 0.451 44 S N 0.557 116.288 115.700 0.052 0.000 2.527 44 S HA 0.156 4.627 4.470 0.001 0.000 0.227 44 S C 0.344 174.876 174.600 -0.114 0.000 1.059 44 S CA -0.191 57.926 58.200 -0.138 0.000 0.919 44 S CB 0.128 63.282 63.200 -0.077 0.000 0.805 44 S HN 0.656 nan 8.310 nan 0.000 0.500 45 R N 1.920 122.409 120.500 -0.018 0.000 2.539 45 R HA 0.689 5.029 4.340 0.001 0.000 0.275 45 R C 0.282 176.551 176.300 -0.052 0.000 1.077 45 R CA -0.243 55.845 56.100 -0.019 0.000 1.097 45 R CB 0.268 30.587 30.300 0.032 0.000 1.018 45 R HN 0.095 nan 8.270 nan 0.000 0.483 46 A N 2.120 124.856 122.820 -0.141 0.000 2.504 46 A HA 0.270 4.591 4.320 0.001 0.000 0.242 46 A C -0.554 176.864 177.584 -0.278 0.000 1.100 46 A CA 0.363 52.174 52.037 -0.377 0.000 0.786 46 A CB -0.243 18.613 19.000 -0.241 0.000 1.050 46 A HN 0.889 nan 8.150 nan 0.000 0.512 47 Y N -3.578 116.421 120.300 -0.502 0.000 2.765 47 Y HA 0.563 5.114 4.550 0.001 0.000 0.350 47 Y C -0.533 175.190 175.900 -0.294 0.000 1.196 47 Y CA -1.064 56.895 58.100 -0.235 0.000 1.119 47 Y CB 0.047 38.483 38.460 -0.041 0.000 1.368 47 Y HN 0.502 nan 8.280 nan 0.000 0.463 48 S N 1.827 117.741 115.700 0.356 0.000 2.554 48 S HA 0.574 5.044 4.470 0.001 0.000 0.278 48 S C 0.455 175.233 174.600 0.296 0.000 1.242 48 S CA -0.735 57.687 58.200 0.371 0.000 1.051 48 S CB 1.097 64.500 63.200 0.338 0.000 0.986 48 S HN 0.722 nan 8.310 nan 0.000 0.502 49 L N 0.735 122.107 121.223 0.249 0.000 2.433 49 L HA 0.475 4.816 4.340 0.001 0.000 0.200 49 L C -0.197 176.674 176.870 0.002 0.000 1.059 49 L CA 0.508 55.384 54.840 0.060 0.000 0.835 49 L CB 0.235 42.449 42.059 0.259 0.000 1.076 49 L HN 0.577 nan 8.230 nan 0.000 0.481 50 F N 0.306 120.252 119.950 -0.008 0.000 2.617 50 F HA 0.479 5.007 4.527 0.001 0.000 0.325 50 F C -0.525 175.327 175.800 0.086 0.000 1.179 50 F CA -0.533 57.457 58.000 -0.017 0.000 0.965 50 F CB 1.777 40.771 39.000 -0.011 0.000 1.232 50 F HN -0.339 nan 8.300 nan 0.000 0.461 51 S N 5.479 121.006 115.700 -0.289 0.000 2.472 51 S HA 0.566 5.036 4.470 0.001 0.000 0.303 51 S C -1.927 172.486 174.600 -0.311 0.000 1.099 51 S CA -0.313 57.788 58.200 -0.165 0.000 1.077 51 S CB 0.825 63.990 63.200 -0.058 0.000 1.031 51 S HN 0.598 nan 8.310 nan 0.000 0.487 52 Y N 4.859 125.002 120.300 -0.261 0.000 2.327 52 Y HA 0.583 5.133 4.550 0.001 0.000 0.325 52 Y C -0.671 175.177 175.900 -0.086 0.000 0.999 52 Y CA -0.754 57.215 58.100 -0.218 0.000 1.195 52 Y CB 1.030 39.408 38.460 -0.136 0.000 1.132 52 Y HN 0.725 nan 8.280 nan 0.000 0.455 53 N N 2.777 121.413 118.700 -0.106 0.000 2.292 53 N HA 0.746 5.487 4.740 0.001 0.000 0.303 53 N C -1.292 174.238 175.510 0.035 0.000 1.140 53 N CA -0.140 52.913 53.050 0.006 0.000 0.788 53 N CB 2.292 40.759 38.487 -0.032 0.000 1.361 53 N HN 0.632 nan 8.380 nan 0.000 0.489 54 T N 0.500 115.206 114.554 0.252 0.000 2.696 54 T HA 0.170 4.521 4.350 0.001 0.000 0.291 54 T C 0.764 175.616 174.700 0.254 0.000 1.095 54 T CA -0.356 61.975 62.100 0.385 0.000 1.026 54 T CB 1.196 70.191 68.868 0.212 0.000 1.390 54 T HN 0.417 nan 8.240 nan 0.000 0.513 55 Q N 0.870 120.643 119.800 -0.045 0.000 1.978 55 Q HA -0.093 4.247 4.340 0.001 0.000 0.211 55 Q C 1.785 177.705 176.000 -0.133 0.000 1.013 55 Q CA 2.750 58.378 55.803 -0.291 0.000 0.869 55 Q CB -1.240 27.388 28.738 -0.184 0.000 0.953 55 Q HN 0.825 nan 8.270 nan 0.000 0.415 56 G N 0.023 108.793 108.800 -0.049 0.000 2.474 56 G HA2 -0.142 3.819 3.960 0.001 0.000 0.157 56 G HA3 -0.142 3.819 3.960 0.001 0.000 0.157 56 G C -0.427 174.481 174.900 0.014 0.000 1.720 56 G CA 0.257 45.344 45.100 -0.023 0.000 0.931 56 G HN 0.383 nan 8.290 nan 0.000 0.376 57 R N 1.389 121.911 120.500 0.038 0.000 2.442 57 R HA 0.137 4.478 4.340 0.001 0.000 0.291 57 R C 1.198 177.544 176.300 0.077 0.000 1.069 57 R CA 0.356 56.489 56.100 0.055 0.000 1.022 57 R CB 0.802 31.144 30.300 0.069 0.000 0.976 57 R HN 0.706 nan 8.270 nan 0.000 0.443 58 D N 2.311 122.748 120.400 0.061 0.000 2.123 58 D HA -0.192 4.449 4.640 0.001 0.000 0.200 58 D C 0.184 176.517 176.300 0.054 0.000 0.976 58 D CA 0.928 54.967 54.000 0.065 0.000 0.831 58 D CB -0.229 40.590 40.800 0.033 0.000 0.974 58 D HN 0.509 nan 8.370 nan 0.000 0.469 59 N N 1.139 119.856 118.700 0.029 0.000 2.715 59 N HA -0.040 4.700 4.740 0.001 0.000 0.254 59 N C 0.909 176.461 175.510 0.071 0.000 1.306 59 N CA -0.194 52.865 53.050 0.014 0.000 0.956 59 N CB 0.253 38.721 38.487 -0.031 0.000 1.296 59 N HN 0.174 nan 8.380 nan 0.000 0.512 60 E N 0.658 120.922 120.200 0.107 0.000 2.038 60 E HA -0.006 4.345 4.350 0.001 0.000 0.195 60 E C -0.130 176.513 176.600 0.072 0.000 1.000 60 E CA 1.240 57.719 56.400 0.133 0.000 0.803 60 E CB 0.285 30.135 29.700 0.250 0.000 0.750 60 E HN 0.307 nan 8.360 nan 0.000 0.448 61 L N 0.403 121.692 121.223 0.110 0.000 2.470 61 L HA 0.424 4.764 4.340 0.001 0.000 0.268 61 L C -1.623 175.363 176.870 0.193 0.000 0.964 61 L CA -0.939 53.950 54.840 0.083 0.000 0.839 61 L CB 2.093 44.095 42.059 -0.096 0.000 1.276 61 L HN 0.059 nan 8.230 nan 0.000 0.403 62 L N 4.626 126.006 121.223 0.262 0.000 2.482 62 L HA 0.537 4.878 4.340 0.001 0.000 0.269 62 L C -1.168 175.983 176.870 0.469 0.000 0.967 62 L CA -0.272 54.748 54.840 0.301 0.000 0.851 62 L CB 2.058 44.177 42.059 0.101 0.000 1.242 62 L HN 0.227 nan 8.230 nan 0.000 0.404 63 V N 5.888 126.104 119.914 0.503 0.000 2.348 63 V HA 0.322 4.442 4.120 0.001 0.000 0.270 63 V C -0.929 175.501 176.094 0.560 0.000 1.037 63 V CA -0.355 62.285 62.300 0.565 0.000 0.872 63 V CB 0.809 32.974 31.823 0.571 0.000 1.002 63 V HN 0.655 nan 8.190 nan 0.000 0.464 64 Y N 4.400 124.938 120.300 0.397 0.000 2.364 64 Y HA 0.618 5.169 4.550 0.001 0.000 0.340 64 Y C 0.258 176.231 175.900 0.123 0.000 0.975 64 Y CA -0.966 57.293 58.100 0.265 0.000 1.089 64 Y CB 1.372 40.025 38.460 0.321 0.000 1.192 64 Y HN 0.522 nan 8.280 nan 0.000 0.454 65 K N 3.823 123.901 120.400 -0.537 0.000 2.267 65 K HA 0.318 4.639 4.320 0.001 0.000 0.282 65 K C 0.359 176.430 176.600 -0.881 0.000 1.078 65 K CA -0.255 55.593 56.287 -0.732 0.000 0.903 65 K CB 0.994 32.842 32.500 -1.087 0.000 1.111 65 K HN 0.878 nan 8.250 nan 0.000 0.475 66 E N 1.986 121.895 120.200 -0.484 0.000 2.021 66 E HA 0.030 4.381 4.350 0.001 0.000 0.189 66 E C 0.227 176.646 176.600 -0.301 0.000 0.980 66 E CA 1.572 57.825 56.400 -0.246 0.000 0.803 66 E CB 0.281 29.934 29.700 -0.078 0.000 0.766 66 E HN 0.696 nan 8.360 nan 0.000 0.449 67 R N -1.576 118.709 120.500 -0.357 0.000 2.781 67 R HA 0.433 4.773 4.340 0.001 0.000 0.268 67 R C -1.177 174.882 176.300 -0.403 0.000 1.047 67 R CA -0.960 54.944 56.100 -0.325 0.000 0.925 67 R CB 1.212 31.378 30.300 -0.224 0.000 1.246 67 R HN -0.156 nan 8.270 nan 0.000 0.456 68 V N 1.659 121.349 119.914 -0.373 0.000 2.540 68 V HA 0.182 4.302 4.120 0.001 0.000 0.297 68 V C 1.289 177.216 176.094 -0.277 0.000 1.024 68 V CA 2.005 64.089 62.300 -0.361 0.000 1.105 68 V CB 0.611 32.198 31.823 -0.393 0.000 0.938 68 V HN 1.088 nan 8.190 nan 0.000 0.482 69 G N 3.986 112.622 108.800 -0.273 0.000 2.179 69 G HA2 -0.241 3.720 3.960 0.001 0.000 0.260 69 G HA3 -0.241 3.720 3.960 0.001 0.000 0.260 69 G C 0.067 174.820 174.900 -0.245 0.000 0.977 69 G CA 0.369 45.361 45.100 -0.180 0.000 0.641 69 G HN 0.745 nan 8.290 nan 0.000 0.533 70 E N -0.387 119.543 120.200 -0.450 0.000 2.241 70 E HA 0.635 4.986 4.350 0.001 0.000 0.263 70 E C -1.212 175.015 176.600 -0.622 0.000 0.882 70 E CA -0.920 55.252 56.400 -0.379 0.000 0.769 70 E CB 1.079 30.640 29.700 -0.231 0.000 1.185 70 E HN 0.223 nan 8.360 nan 0.000 0.415 71 Y N 1.098 121.222 120.300 -0.295 0.000 2.393 71 Y HA 0.437 4.988 4.550 0.001 0.000 0.341 71 Y C 0.056 175.848 175.900 -0.181 0.000 0.988 71 Y CA -0.614 57.261 58.100 -0.376 0.000 1.078 71 Y CB 2.350 40.249 38.460 -0.935 0.000 1.203 71 Y HN 0.307 nan 8.280 nan 0.000 0.453 72 S N 3.948 119.780 115.700 0.220 0.000 2.568 72 S HA 0.624 5.095 4.470 0.001 0.000 0.302 72 S C -1.645 173.239 174.600 0.472 0.000 1.082 72 S CA -0.794 57.577 58.200 0.285 0.000 1.009 72 S CB 1.615 64.948 63.200 0.222 0.000 1.069 72 S HN 0.538 nan 8.310 nan 0.000 0.500 73 L N 3.148 124.546 121.223 0.293 0.000 2.441 73 L HA 0.520 4.860 4.340 0.001 0.000 0.270 73 L C -2.194 174.705 176.870 0.049 0.000 0.973 73 L CA -0.505 54.507 54.840 0.287 0.000 0.842 73 L CB 1.040 43.210 42.059 0.186 0.000 1.239 73 L HN 0.741 nan 8.230 nan 0.000 0.406 74 Y N 5.904 126.270 120.300 0.111 0.000 2.342 74 Y HA 0.402 4.952 4.550 0.001 0.000 0.338 74 Y C 0.482 176.359 175.900 -0.038 0.000 0.965 74 Y CA -0.754 57.365 58.100 0.032 0.000 1.159 74 Y CB 1.696 40.173 38.460 0.029 0.000 1.157 74 Y HN 0.374 nan 8.280 nan 0.000 0.486 75 I N 3.838 124.388 120.570 -0.034 0.000 2.668 75 I HA 0.452 4.623 4.170 0.001 0.000 0.276 75 I C 0.359 176.286 176.117 -0.317 0.000 1.139 75 I CA -0.106 61.052 61.300 -0.237 0.000 1.133 75 I CB 0.185 37.841 38.000 -0.574 0.000 1.327 75 I HN 0.802 nan 8.210 nan 0.000 0.520 76 G N 5.218 113.936 108.800 -0.137 0.000 2.392 76 G HA2 -0.068 3.892 3.960 0.001 0.000 0.215 76 G HA3 -0.068 3.892 3.960 0.001 0.000 0.215 76 G C 0.743 175.635 174.900 -0.013 0.000 1.097 76 G CA 0.447 45.454 45.100 -0.155 0.000 0.840 76 G HN 1.608 nan 8.290 nan 0.000 0.492 77 R N -1.663 118.917 120.500 0.134 0.000 4.010 77 R HA -0.306 4.034 4.340 0.001 0.000 0.409 77 R C 0.619 177.123 176.300 0.339 0.000 1.120 77 R CA 2.694 58.934 56.100 0.234 0.000 1.244 77 R CB -2.785 nan 30.300 nan 0.000 1.799 77 R HN 1.503 nan 8.270 nan 0.000 0.559 78 H N -0.273 118.801 119.070 0.006 0.000 2.467 78 H HA 0.459 5.015 4.556 0.001 0.000 0.326 78 H C -0.176 175.072 175.328 -0.133 0.000 1.094 78 H CA -0.657 55.356 56.048 -0.059 0.000 1.253 78 H CB 1.752 31.443 29.762 -0.118 0.000 1.439 78 H HN 0.460 nan 8.280 nan 0.000 0.479 79 K N 2.279 122.590 120.400 -0.147 0.000 2.095 79 K HA 0.551 4.871 4.320 0.001 0.000 0.252 79 K C -1.319 175.149 176.600 -0.220 0.000 0.977 79 K CA -0.696 55.335 56.287 -0.426 0.000 0.900 79 K CB 1.388 33.555 32.500 -0.555 0.000 1.060 79 K HN 0.280 nan 8.250 nan 0.000 0.449 80 V N 1.891 121.679 119.914 -0.209 0.000 2.852 80 V HA 0.293 4.413 4.120 0.001 0.000 0.300 80 V C -1.265 174.840 176.094 0.019 0.000 1.205 80 V CA -0.681 61.590 62.300 -0.049 0.000 0.940 80 V CB 2.423 34.255 31.823 0.016 0.000 1.047 80 V HN 0.973 nan 8.190 nan 0.000 0.429 81 T N 2.662 117.241 114.554 0.041 0.000 2.916 81 T HA 0.795 5.145 4.350 0.001 0.000 0.292 81 T C -0.733 174.016 174.700 0.082 0.000 1.055 81 T CA -0.700 61.443 62.100 0.071 0.000 1.009 81 T CB 2.008 70.880 68.868 0.007 0.000 1.118 81 T HN 0.605 nan 8.240 nan 0.000 0.497 82 S N 0.749 116.481 115.700 0.053 0.000 2.556 82 S HA 0.588 5.058 4.470 0.001 0.000 0.271 82 S C -1.156 173.428 174.600 -0.027 0.000 1.135 82 S CA -1.051 57.165 58.200 0.028 0.000 0.858 82 S CB 1.849 65.110 63.200 0.101 0.000 1.114 82 S HN 0.578 nan 8.310 nan 0.000 0.468 83 K N 1.077 121.462 120.400 -0.024 0.000 2.267 83 K HA 0.875 5.195 4.320 0.001 0.000 0.246 83 K C -1.113 175.476 176.600 -0.019 0.000 0.954 83 K CA -0.858 55.409 56.287 -0.033 0.000 0.824 83 K CB 1.796 34.270 32.500 -0.044 0.000 1.167 83 K HN 0.417 nan 8.250 nan 0.000 0.431 84 V N -0.798 119.113 119.914 -0.005 0.000 3.159 84 V HA 0.512 4.632 4.120 0.001 0.000 0.308 84 V C -0.857 175.236 176.094 -0.001 0.000 1.190 84 V CA -1.340 60.962 62.300 0.002 0.000 1.037 84 V CB 1.512 33.361 31.823 0.043 0.000 1.060 84 V HN 0.736 nan 8.190 nan 0.000 0.437 85 I N 0.291 120.860 120.570 -0.000 0.000 2.347 85 I HA 0.745 4.916 4.170 0.001 0.000 0.283 85 I C 0.011 176.143 176.117 0.024 0.000 1.058 85 I CA -0.101 61.201 61.300 0.004 0.000 1.202 85 I CB 0.599 38.598 38.000 -0.002 0.000 1.386 85 I HN 0.875 nan 8.210 nan 0.000 0.475 86 E N 5.069 125.295 120.200 0.042 0.000 2.299 86 E HA 0.602 4.953 4.350 0.001 0.000 0.265 86 E C -1.179 175.475 176.600 0.089 0.000 0.911 86 E CA -1.294 55.149 56.400 0.072 0.000 0.789 86 E CB 1.681 31.445 29.700 0.107 0.000 1.246 86 E HN 0.578 nan 8.360 nan 0.000 0.427 87 K N 0.984 121.446 120.400 0.104 0.000 2.098 87 K HA 0.509 4.829 4.320 0.001 0.000 0.257 87 K C -1.084 175.641 176.600 0.208 0.000 0.999 87 K CA -0.716 55.645 56.287 0.123 0.000 0.924 87 K CB 0.989 33.537 32.500 0.080 0.000 1.028 87 K HN 0.522 nan 8.250 nan 0.000 0.466 88 F N 2.028 121.996 119.950 0.029 0.000 2.574 88 F HA 0.409 4.937 4.527 0.001 0.000 0.313 88 F C -2.586 173.233 175.800 0.031 0.000 1.130 88 F CA -2.025 55.996 58.000 0.035 0.000 0.936 88 F CB 1.476 40.487 39.000 0.017 0.000 1.219 88 F HN 0.585 nan 8.300 nan 0.000 0.445 89 P HA 0.779 nan 4.420 nan 0.000 0.282 89 P C -1.805 175.481 177.300 -0.024 0.000 1.249 89 P CA -0.421 62.380 63.100 -0.499 0.000 0.806 89 P CB 1.836 33.151 31.700 -0.641 0.000 0.984 90 A N 2.488 125.410 122.820 0.169 0.000 2.597 90 A HA 0.633 4.954 4.320 0.001 0.000 0.292 90 A C -3.120 174.492 177.584 0.046 0.000 1.057 90 A CA -1.181 50.917 52.037 0.102 0.000 0.674 90 A CB 0.730 19.767 19.000 0.062 0.000 1.278 90 A HN 0.346 nan 8.150 nan 0.000 0.416 91 P HA 0.497 nan 4.420 nan 0.000 0.274 91 P C -0.928 176.383 177.300 0.018 0.000 1.231 91 P CA -0.204 62.668 63.100 -0.380 0.000 0.790 91 P CB 1.218 32.606 31.700 -0.520 0.000 0.951 92 V N 1.839 121.836 119.914 0.139 0.000 3.048 92 V HA 0.360 4.481 4.120 0.001 0.000 0.303 92 V C -1.662 174.570 176.094 0.231 0.000 1.214 92 V CA -0.642 61.777 62.300 0.198 0.000 0.984 92 V CB 2.112 34.043 31.823 0.180 0.000 1.054 92 V HN 0.597 nan 8.190 nan 0.000 0.430 93 H N 5.430 124.583 119.070 0.138 0.000 2.581 93 H HA 0.691 5.247 4.556 0.001 0.000 0.308 93 H C -0.711 174.573 175.328 -0.074 0.000 1.040 93 H CA -0.295 55.807 56.048 0.090 0.000 1.231 93 H CB 0.935 30.895 29.762 0.330 0.000 1.396 93 H HN 0.598 nan 8.280 nan 0.000 0.467 94 I N 5.132 125.289 120.570 -0.688 0.000 2.412 94 I HA 0.337 4.507 4.170 0.001 0.000 0.296 94 I C -0.518 175.236 176.117 -0.605 0.000 0.987 94 I CA -0.700 60.220 61.300 -0.633 0.000 1.180 94 I CB 1.464 39.023 38.000 -0.734 0.000 1.340 94 I HN 0.541 nan 8.210 nan 0.000 0.455 95 c N 5.364 123.850 118.600 -0.190 0.000 2.535 95 c HA 0.680 5.251 4.570 0.001 0.000 0.319 95 c C -0.271 173.876 174.090 0.095 0.000 1.171 95 c CA -0.689 55.610 56.329 -0.050 0.000 1.394 95 c CB 1.781 44.271 42.510 -0.033 0.000 1.990 95 c HN 0.596 nan 8.230 nan 0.000 0.466 96 V N 3.712 123.628 119.914 0.002 0.000 2.789 96 V HA 0.937 5.057 4.120 0.001 0.000 0.311 96 V C -0.486 175.516 176.094 -0.153 0.000 1.073 96 V CA 0.136 62.305 62.300 -0.219 0.000 0.921 96 V CB 2.333 33.923 31.823 -0.389 0.000 1.009 96 V HN 1.106 nan 8.190 nan 0.000 0.426 97 S N 5.163 120.703 115.700 -0.267 0.000 2.546 97 S HA 0.780 5.251 4.470 0.001 0.000 0.274 97 S C -1.629 172.720 174.600 -0.419 0.000 1.121 97 S CA -0.663 57.294 58.200 -0.404 0.000 0.887 97 S CB 1.745 64.819 63.200 -0.210 0.000 1.094 97 S HN 1.264 nan 8.310 nan 0.000 0.474 98 W N 2.343 123.099 121.300 -0.906 0.000 3.129 98 W HA 0.625 5.286 4.660 0.001 0.000 0.333 98 W C -1.561 174.770 176.519 -0.314 0.000 1.141 98 W CA -0.395 56.620 57.345 -0.549 0.000 1.224 98 W CB 1.465 30.611 29.460 -0.524 0.000 1.393 98 W HN 0.961 nan 8.180 nan 0.000 0.499 99 E N 3.924 123.470 120.200 -1.090 0.000 2.191 99 E HA 0.256 4.607 4.350 0.001 0.000 0.263 99 E C -0.100 175.669 176.600 -1.384 0.000 0.881 99 E CA -0.200 55.635 56.400 -0.943 0.000 0.757 99 E CB 2.369 31.781 29.700 -0.481 0.000 1.147 99 E HN 0.411 nan 8.360 nan 0.000 0.414 100 S N 2.808 117.773 115.700 -1.225 0.000 2.402 100 S HA -0.169 4.301 4.470 0.001 0.000 0.229 100 S C 1.842 176.270 174.600 -0.288 0.000 1.021 100 S CA 1.917 59.666 58.200 -0.752 0.000 0.974 100 S CB -0.192 62.912 63.200 -0.160 0.000 0.800 100 S HN 0.659 nan 8.310 nan 0.000 0.484 101 S N 1.632 117.188 115.700 -0.241 0.000 2.351 101 S HA -0.131 4.339 4.470 0.001 0.000 0.220 101 S C 1.996 176.528 174.600 -0.113 0.000 1.035 101 S CA 1.978 60.104 58.200 -0.123 0.000 1.031 101 S CB -1.071 62.065 63.200 -0.107 0.000 0.928 101 S HN 0.708 nan 8.310 nan 0.000 0.433 102 S N -0.144 115.457 115.700 -0.165 0.000 2.548 102 S HA 0.440 4.911 4.470 0.001 0.000 0.215 102 S C 1.669 176.203 174.600 -0.109 0.000 0.976 102 S CA 0.561 58.691 58.200 -0.116 0.000 0.908 102 S CB -0.534 62.598 63.200 -0.113 0.000 0.781 102 S HN 1.706 nan 8.310 nan 0.000 0.519 103 G N 1.494 110.175 108.800 -0.199 0.000 2.168 103 G HA2 -0.217 3.743 3.960 0.001 0.000 0.257 103 G HA3 -0.217 3.743 3.960 0.001 0.000 0.257 103 G C -0.033 174.857 174.900 -0.017 0.000 0.997 103 G CA 0.258 45.326 45.100 -0.052 0.000 0.708 103 G HN 0.506 nan 8.290 nan 0.000 0.520 104 I N 1.247 121.710 120.570 -0.177 0.000 2.352 104 I HA 0.571 4.742 4.170 0.001 0.000 0.290 104 I C 0.795 176.880 176.117 -0.053 0.000 1.036 104 I CA -0.641 60.610 61.300 -0.080 0.000 1.336 104 I CB 0.751 38.695 38.000 -0.094 0.000 1.407 104 I HN 0.361 nan 8.210 nan 0.000 0.497 105 A N 6.570 129.445 122.820 0.092 0.000 2.303 105 A HA 0.627 4.948 4.320 0.001 0.000 0.320 105 A C -0.169 177.395 177.584 -0.033 0.000 1.192 105 A CA -0.563 51.526 52.037 0.086 0.000 0.821 105 A CB 0.993 20.085 19.000 0.155 0.000 1.188 105 A HN 0.748 nan 8.150 nan 0.000 0.492 106 E N 2.432 122.580 120.200 -0.086 0.000 2.224 106 E HA 0.569 4.920 4.350 0.001 0.000 0.265 106 E C -1.762 174.811 176.600 -0.045 0.000 0.878 106 E CA -0.415 55.959 56.400 -0.045 0.000 0.759 106 E CB 1.098 30.824 29.700 0.044 0.000 1.164 106 E HN 0.544 nan 8.360 nan 0.000 0.414 107 F N 3.122 123.063 119.950 -0.016 0.000 2.399 107 F HA 0.449 4.976 4.527 0.001 0.000 0.334 107 F C -0.591 175.117 175.800 -0.154 0.000 1.097 107 F CA -0.420 57.570 58.000 -0.017 0.000 1.076 107 F CB 0.944 39.896 39.000 -0.080 0.000 1.162 107 F HN 0.423 nan 8.300 nan 0.000 0.495 108 W N 5.483 126.834 121.300 0.085 0.000 2.554 108 W HA 0.528 5.189 4.660 0.001 0.000 0.324 108 W C -1.381 175.075 176.519 -0.104 0.000 1.018 108 W CA -0.682 56.644 57.345 -0.032 0.000 1.243 108 W CB 1.032 30.460 29.460 -0.053 0.000 1.345 108 W HN 0.011 nan 8.180 nan 0.000 0.441 109 I N 4.555 125.128 120.570 0.005 0.000 2.378 109 I HA 0.166 4.336 4.170 0.001 0.000 0.291 109 I C 0.254 176.328 176.117 -0.073 0.000 0.992 109 I CA -1.076 60.174 61.300 -0.083 0.000 1.154 109 I CB 1.154 39.073 38.000 -0.135 0.000 1.315 109 I HN 0.521 nan 8.210 nan 0.000 0.448 110 N N 5.135 123.804 118.700 -0.051 0.000 2.699 110 N HA -0.212 4.529 4.740 0.001 0.000 0.256 110 N C 1.112 176.151 175.510 -0.785 0.000 0.993 110 N CA 1.199 54.094 53.050 -0.258 0.000 0.759 110 N CB -0.971 37.501 38.487 -0.026 0.000 0.906 110 N HN 1.130 nan 8.380 nan 0.000 0.541 111 G N -1.869 106.548 108.800 -0.638 0.000 2.153 111 G HA2 -0.326 3.635 3.960 0.001 0.000 0.252 111 G HA3 -0.326 3.635 3.960 0.001 0.000 0.252 111 G C 0.121 175.011 174.900 -0.018 0.000 0.994 111 G CA 0.879 45.732 45.100 -0.412 0.000 0.698 111 G HN 0.566 nan 8.290 nan 0.000 0.521 112 T N 1.729 116.276 114.554 -0.012 0.000 2.807 112 T HA 0.571 4.922 4.350 0.001 0.000 0.279 112 T C -2.714 171.824 174.700 -0.270 0.000 0.993 112 T CA -1.071 60.983 62.100 -0.078 0.000 0.970 112 T CB 2.650 71.453 68.868 -0.109 0.000 0.950 112 T HN -0.002 nan 8.240 nan 0.000 0.441 113 P HA 0.272 nan 4.420 nan 0.000 0.276 113 P C -0.319 176.655 177.300 -0.544 0.000 1.243 113 P CA -0.331 62.116 63.100 -1.089 0.000 0.768 113 P CB 0.493 31.491 31.700 -1.170 0.000 0.856 114 L N 2.581 123.541 121.223 -0.439 0.000 2.569 114 L HA 0.365 4.706 4.340 0.001 0.000 0.247 114 L C 0.379 177.139 176.870 -0.183 0.000 1.135 114 L CA -1.290 53.425 54.840 -0.209 0.000 0.812 114 L CB 0.501 42.511 42.059 -0.080 0.000 1.431 114 L HN 0.043 nan 8.230 nan 0.000 0.499 115 V N 1.130 120.987 119.914 -0.095 0.000 2.479 115 V HA 0.020 4.140 4.120 0.001 0.000 0.281 115 V C 0.499 176.568 176.094 -0.042 0.000 1.031 115 V CA -0.277 61.979 62.300 -0.074 0.000 1.038 115 V CB 0.445 32.240 31.823 -0.046 0.000 0.981 115 V HN 0.544 nan 8.190 nan 0.000 0.478 116 K N 5.063 125.427 120.400 -0.061 0.000 2.453 116 K HA 0.096 4.417 4.320 0.001 0.000 0.280 116 K C 0.172 176.769 176.600 -0.006 0.000 1.045 116 K CA 0.187 56.452 56.287 -0.036 0.000 1.059 116 K CB 0.232 32.703 32.500 -0.048 0.000 0.901 116 K HN 0.513 nan 8.250 nan 0.000 0.475 117 K N 1.057 121.469 120.400 0.021 0.000 2.303 117 K HA 0.613 4.934 4.320 0.001 0.000 0.233 117 K C -0.011 176.615 176.600 0.043 0.000 1.046 117 K CA -0.929 55.377 56.287 0.033 0.000 0.895 117 K CB 1.884 34.417 32.500 0.055 0.000 1.220 117 K HN 0.718 nan 8.250 nan 0.000 0.470 118 G N 0.292 109.125 108.800 0.055 0.000 2.733 118 G HA2 0.701 4.661 3.960 0.001 0.000 0.297 118 G HA3 0.701 4.661 3.960 0.001 0.000 0.297 118 G C -1.408 173.557 174.900 0.108 0.000 1.422 118 G CA -0.736 44.414 45.100 0.083 0.000 0.942 118 G HN 0.543 nan 8.290 nan 0.000 0.510 119 L N -1.788 119.544 121.223 0.182 0.000 2.789 119 L HA 0.731 5.071 4.340 0.001 0.000 0.258 119 L C -0.050 176.964 176.870 0.240 0.000 0.966 119 L CA -1.373 53.564 54.840 0.161 0.000 0.916 119 L CB 1.761 43.874 42.059 0.090 0.000 1.475 119 L HN 0.615 nan 8.230 nan 0.000 0.418 120 R N 0.522 121.077 120.500 0.092 0.000 3.336 120 R HA -0.169 4.171 4.340 0.001 0.000 0.260 120 R C -0.190 176.286 176.300 0.293 0.000 1.032 120 R CA 1.000 57.116 56.100 0.027 0.000 0.693 120 R CB -1.505 28.638 30.300 -0.263 0.000 1.134 120 R HN 0.957 nan 8.270 nan 0.000 0.433 121 Q N 0.367 120.288 119.800 0.201 0.000 2.255 121 Q HA 0.226 4.566 4.340 0.001 0.000 0.280 121 Q C 1.343 177.457 176.000 0.189 0.000 1.068 121 Q CA 1.487 57.388 55.803 0.164 0.000 0.911 121 Q CB 0.298 29.089 28.738 0.088 0.000 1.157 121 Q HN 0.536 nan 8.270 nan 0.000 0.380 122 G N 3.403 112.323 108.800 0.200 0.000 2.253 122 G HA2 -0.363 3.597 3.960 0.001 0.000 0.251 122 G HA3 -0.363 3.597 3.960 0.001 0.000 0.251 122 G C -0.200 174.913 174.900 0.356 0.000 0.998 122 G CA 0.301 45.533 45.100 0.219 0.000 0.621 122 G HN 0.762 nan 8.290 nan 0.000 0.524 123 Y N 1.203 121.654 120.300 0.251 0.000 2.314 123 Y HA 0.543 5.094 4.550 0.001 0.000 0.334 123 Y C 0.458 176.573 175.900 0.357 0.000 1.266 123 Y CA -0.486 57.727 58.100 0.188 0.000 1.391 123 Y CB 0.399 38.890 38.460 0.053 0.000 1.306 123 Y HN 0.511 nan 8.280 nan 0.000 0.558 124 F N 2.176 122.175 119.950 0.082 0.000 2.593 124 F HA 0.701 5.229 4.527 0.001 0.000 0.320 124 F C -1.864 173.930 175.800 -0.010 0.000 1.060 124 F CA -1.553 56.555 58.000 0.180 0.000 0.940 124 F CB 0.555 39.617 39.000 0.103 0.000 1.268 124 F HN 0.183 nan 8.300 nan 0.000 0.475 125 V N 2.066 122.186 119.914 0.343 0.000 2.406 125 V HA 0.513 4.633 4.120 0.001 0.000 0.272 125 V C 0.705 176.985 176.094 0.311 0.000 1.043 125 V CA 0.038 62.463 62.300 0.209 0.000 0.915 125 V CB 0.229 32.147 31.823 0.157 0.000 0.988 125 V HN 1.083 nan 8.190 nan 0.000 0.466 126 E N 3.359 123.676 120.200 0.196 0.000 2.485 126 E HA 0.453 4.803 4.350 0.001 0.000 0.266 126 E C 0.385 177.146 176.600 0.269 0.000 1.137 126 E CA 0.494 57.039 56.400 0.242 0.000 1.010 126 E CB 0.360 nan 29.700 nan 0.000 0.986 126 E HN 1.287 nan 8.360 nan 0.000 0.460 127 A N 0.012 122.958 122.820 0.210 0.000 2.352 127 A HA 0.589 4.909 4.320 0.001 0.000 0.299 127 A C 0.010 177.667 177.584 0.122 0.000 1.160 127 A CA 0.311 52.450 52.037 0.171 0.000 0.933 127 A CB 0.771 19.852 19.000 0.136 0.000 1.387 127 A HN 1.126 nan 8.150 nan 0.000 0.487 128 Q N -1.476 118.374 119.800 0.084 0.000 2.457 128 Q HA -0.107 4.233 4.340 0.001 0.000 0.333 128 Q C -2.351 173.660 176.000 0.019 0.000 1.448 128 Q CA 0.793 56.630 55.803 0.056 0.000 0.891 128 Q CB -2.185 26.601 28.738 0.080 0.000 1.142 128 Q HN 0.655 nan 8.270 nan 0.000 0.375 129 P HA 0.295 nan 4.420 nan 0.000 0.284 129 P C -0.191 176.884 177.300 -0.374 0.000 1.258 129 P CA -0.347 62.539 63.100 -0.355 0.000 0.824 129 P CB 1.145 32.345 31.700 -0.832 0.000 1.038 130 K N 2.983 123.108 120.400 -0.458 0.000 2.347 130 K HA 0.420 4.741 4.320 0.001 0.000 0.262 130 K C -0.225 176.141 176.600 -0.391 0.000 1.052 130 K CA -0.585 55.452 56.287 -0.416 0.000 0.946 130 K CB 0.366 32.523 32.500 -0.572 0.000 1.220 130 K HN 0.519 nan 8.250 nan 0.000 0.450 131 I N 3.998 124.369 120.570 -0.331 0.000 2.312 131 I HA 0.178 4.348 4.170 0.001 0.000 0.291 131 I C 0.032 176.020 176.117 -0.216 0.000 1.031 131 I CA -0.878 60.219 61.300 -0.338 0.000 1.293 131 I CB 1.268 39.105 38.000 -0.273 0.000 1.403 131 I HN -0.015 nan 8.210 nan 0.000 0.484 132 V N 7.412 127.196 119.914 -0.216 0.000 2.513 132 V HA 0.381 4.502 4.120 0.001 0.000 0.299 132 V C -0.264 175.752 176.094 -0.130 0.000 1.035 132 V CA -0.724 61.535 62.300 -0.068 0.000 0.889 132 V CB 2.249 34.102 31.823 0.050 0.000 0.988 132 V HN 0.406 nan 8.190 nan 0.000 0.440 133 L N 3.870 125.068 121.223 -0.041 0.000 2.296 133 L HA 0.813 5.154 4.340 0.001 0.000 0.286 133 L C 0.821 177.659 176.870 -0.053 0.000 1.023 133 L CA 1.198 56.006 54.840 -0.053 0.000 0.812 133 L CB 1.156 43.235 42.059 0.033 0.000 1.223 133 L HN 0.938 nan 8.230 nan 0.000 0.421 134 G N 2.371 111.016 108.800 -0.258 0.000 2.141 134 G HA2 -0.165 3.795 3.960 0.001 0.000 0.242 134 G HA3 -0.165 3.795 3.960 0.001 0.000 0.242 134 G C 0.018 174.844 174.900 -0.123 0.000 0.982 134 G CA -0.099 44.790 45.100 -0.352 0.000 0.662 134 G HN 0.519 nan 8.290 nan 0.000 0.527 135 Q N -0.358 119.380 119.800 -0.102 0.000 2.377 135 Q HA 0.349 4.689 4.340 0.001 0.000 0.279 135 Q C -0.521 175.529 176.000 0.084 0.000 1.049 135 Q CA -0.719 55.028 55.803 -0.094 0.000 0.825 135 Q CB 1.916 30.291 28.738 -0.604 0.000 1.401 135 Q HN 0.567 nan 8.270 nan 0.000 0.404 136 E N 1.627 121.930 120.200 0.172 0.000 2.366 136 E HA 0.179 4.529 4.350 0.001 0.000 0.266 136 E C -1.034 175.684 176.600 0.198 0.000 1.051 136 E CA 0.066 56.561 56.400 0.158 0.000 0.884 136 E CB 1.069 30.849 29.700 0.134 0.000 1.006 136 E HN 0.467 nan 8.360 nan 0.000 0.417 137 Q N 2.326 122.177 119.800 0.086 0.000 2.356 137 Q HA 0.236 4.577 4.340 0.001 0.000 0.270 137 Q C -1.392 174.590 176.000 -0.030 0.000 1.058 137 Q CA -0.454 55.368 55.803 0.033 0.000 0.802 137 Q CB 1.705 30.462 28.738 0.031 0.000 1.303 137 Q HN 0.535 nan 8.270 nan 0.000 0.444 138 D N 0.632 120.989 120.400 -0.072 0.000 2.527 138 D HA 0.115 4.756 4.640 0.001 0.000 0.224 138 D C 0.187 176.458 176.300 -0.048 0.000 1.217 138 D CA 0.605 54.571 54.000 -0.057 0.000 0.819 138 D CB 1.040 41.803 40.800 -0.061 0.000 1.061 138 D HN 0.477 nan 8.370 nan 0.000 0.515 139 S N -0.940 114.730 115.700 -0.051 0.000 3.799 139 S HA 0.249 4.719 4.470 0.001 0.000 0.170 139 S C 0.357 175.022 174.600 0.108 0.000 0.840 139 S CA -0.262 57.935 58.200 -0.006 0.000 1.025 139 S CB 1.034 64.204 63.200 -0.050 0.000 1.455 139 S HN 0.061 nan 8.310 nan 0.000 0.804 140 Y N 0.153 120.400 120.300 -0.089 0.000 3.586 140 Y HA 0.309 4.859 4.550 0.001 0.000 0.341 140 Y C 0.452 176.312 175.900 -0.066 0.000 0.943 140 Y CA 0.078 58.138 58.100 -0.067 0.000 1.204 140 Y CB -0.324 38.106 38.460 -0.050 0.000 1.276 140 Y HN 0.670 nan 8.280 nan 0.000 0.560 141 G N -0.585 108.164 108.800 -0.085 0.000 2.610 141 G HA2 0.465 4.425 3.960 0.001 0.000 0.171 141 G HA3 0.465 4.425 3.960 0.001 0.000 0.171 141 G C 0.783 175.598 174.900 -0.142 0.000 1.281 141 G CA 0.608 45.653 45.100 -0.092 0.000 0.691 141 G HN 0.522 nan 8.290 nan 0.000 0.691 142 G N -0.250 108.381 108.800 -0.282 0.000 2.581 142 G HA2 0.417 4.377 3.960 0.001 0.000 0.194 142 G HA3 0.417 4.377 3.960 0.001 0.000 0.194 142 G C -0.101 174.038 174.900 -1.267 0.000 1.814 142 G CA 0.719 45.454 45.100 -0.608 0.000 0.745 142 G HN 0.845 nan 8.290 nan 0.000 0.802 143 K N 0.250 120.070 120.400 -0.966 0.000 5.167 143 K HA -0.159 4.162 4.320 0.001 0.000 0.510 143 K C -1.373 174.686 176.600 -0.901 0.000 1.254 143 K CA 0.323 56.166 56.287 -0.740 0.000 1.209 143 K CB -1.424 30.849 32.500 -0.379 0.000 1.889 143 K HN 0.180 nan 8.250 nan 0.000 0.302 144 F N 1.344 121.253 119.950 -0.069 0.000 2.814 144 F HA 0.617 5.145 4.527 0.001 0.000 0.353 144 F C 0.101 175.892 175.800 -0.015 0.000 1.177 144 F CA -0.836 57.132 58.000 -0.053 0.000 1.036 144 F CB 1.115 40.073 39.000 -0.070 0.000 1.455 144 F HN 0.387 nan 8.300 nan 0.000 0.520 145 D N -0.671 119.874 120.400 0.241 0.000 2.763 145 D HA 0.356 4.997 4.640 0.001 0.000 0.235 145 D C 0.710 177.089 176.300 0.133 0.000 1.334 145 D CA -0.211 53.875 54.000 0.143 0.000 0.950 145 D CB 1.826 42.690 40.800 0.108 0.000 1.433 145 D HN 0.601 nan 8.370 nan 0.000 0.580 146 R N 1.960 122.525 120.500 0.109 0.000 2.096 146 R HA -0.110 4.231 4.340 0.001 0.000 0.235 146 R C 1.979 178.327 176.300 0.081 0.000 1.127 146 R CA 2.124 58.277 56.100 0.089 0.000 0.968 146 R CB -1.184 nan 30.300 nan 0.000 0.861 146 R HN 0.419 nan 8.270 nan 0.000 0.440 147 S N -0.406 115.343 115.700 0.083 0.000 2.507 147 S HA -0.097 4.373 4.470 0.001 0.000 0.235 147 S C 1.353 176.022 174.600 0.115 0.000 0.988 147 S CA 1.319 59.568 58.200 0.083 0.000 0.944 147 S CB -0.090 63.153 63.200 0.073 0.000 0.762 147 S HN 0.769 nan 8.310 nan 0.000 0.526 148 Q N 0.915 120.800 119.800 0.140 0.000 2.110 148 Q HA 0.194 4.535 4.340 0.001 0.000 0.232 148 Q C -0.340 175.779 176.000 0.198 0.000 0.810 148 Q CA -0.269 55.656 55.803 0.204 0.000 1.083 148 Q CB 1.231 30.124 28.738 0.258 0.000 1.193 148 Q HN 0.529 nan 8.270 nan 0.000 0.471 149 S N -0.227 115.550 115.700 0.127 0.000 2.545 149 S HA 0.326 4.797 4.470 0.001 0.000 0.275 149 S C -0.228 174.390 174.600 0.030 0.000 1.299 149 S CA -0.744 57.505 58.200 0.082 0.000 1.048 149 S CB 0.644 63.876 63.200 0.052 0.000 0.938 149 S HN 0.251 nan 8.310 nan 0.000 0.496 150 F N 3.540 123.372 119.950 -0.196 0.000 2.450 150 F HA 0.572 5.100 4.527 0.001 0.000 0.339 150 F C -0.582 174.998 175.800 -0.367 0.000 1.146 150 F CA -0.332 57.397 58.000 -0.451 0.000 1.267 150 F CB 0.681 39.343 39.000 -0.564 0.000 1.178 150 F HN 0.472 nan 8.300 nan 0.000 0.585 151 V N 4.805 123.875 119.914 -1.407 0.000 2.655 151 V HA 0.775 4.895 4.120 0.001 0.000 0.301 151 V C -0.053 175.252 176.094 -1.315 0.000 1.082 151 V CA 0.098 61.851 62.300 -0.912 0.000 0.899 151 V CB 0.694 32.238 31.823 -0.466 0.000 1.014 151 V HN 1.301 nan 8.190 nan 0.000 0.429 152 G N 4.783 113.091 108.800 -0.820 0.000 2.366 152 G HA2 0.250 4.210 3.960 0.001 0.000 0.190 152 G HA3 0.250 4.210 3.960 0.001 0.000 0.190 152 G C -1.447 173.541 174.900 0.147 0.000 1.299 152 G CA -0.547 44.266 45.100 -0.479 0.000 1.056 152 G HN 0.582 nan 8.290 nan 0.000 0.468 153 E N -0.421 120.032 120.200 0.421 0.000 2.256 153 E HA 0.683 5.034 4.350 0.001 0.000 0.268 153 E C -1.067 175.989 176.600 0.761 0.000 0.877 153 E CA -0.547 56.253 56.400 0.668 0.000 0.757 153 E CB 2.729 32.875 29.700 0.742 0.000 1.183 153 E HN 0.455 nan 8.360 nan 0.000 0.418 154 I N 1.671 122.625 120.570 0.639 0.000 2.582 154 I HA 0.692 4.862 4.170 0.001 0.000 0.292 154 I C 0.016 176.281 176.117 0.246 0.000 1.066 154 I CA -0.619 60.924 61.300 0.405 0.000 1.053 154 I CB 2.251 40.304 38.000 0.088 0.000 1.241 154 I HN 0.664 nan 8.210 nan 0.000 0.421 155 G N 2.142 110.917 108.800 -0.042 0.000 2.600 155 G HA2 0.459 4.420 3.960 0.001 0.000 0.293 155 G HA3 0.459 4.420 3.960 0.001 0.000 0.293 155 G C -1.319 172.990 174.900 -0.984 0.000 1.408 155 G CA -0.468 44.207 45.100 -0.709 0.000 0.782 155 G HN 0.523 nan 8.290 nan 0.000 0.482 156 D N -1.379 117.870 120.400 -1.918 0.000 2.723 156 D HA -0.153 4.487 4.640 0.001 0.000 0.236 156 D C 0.054 176.105 176.300 -0.414 0.000 1.138 156 D CA 0.905 54.322 54.000 -0.971 0.000 0.676 156 D CB -0.954 39.737 40.800 -0.183 0.000 1.069 156 D HN 0.442 nan 8.370 nan 0.000 0.430 157 L N 0.722 121.506 121.223 -0.731 0.000 2.276 157 L HA 0.426 4.767 4.340 0.001 0.000 0.286 157 L C -0.670 176.117 176.870 -0.138 0.000 1.061 157 L CA -0.498 54.277 54.840 -0.108 0.000 0.807 157 L CB 0.378 42.407 42.059 -0.051 0.000 1.177 157 L HN -0.043 nan 8.230 nan 0.000 0.429 158 Y N 4.864 125.163 120.300 -0.001 0.000 2.477 158 Y HA 0.566 5.117 4.550 0.001 0.000 0.347 158 Y C -0.220 175.491 175.900 -0.315 0.000 0.981 158 Y CA -0.737 57.205 58.100 -0.265 0.000 1.033 158 Y CB 2.136 40.261 38.460 -0.558 0.000 1.245 158 Y HN 0.467 nan 8.280 nan 0.000 0.455 159 M N 3.600 123.040 119.600 -0.266 0.000 2.267 159 M HA 0.423 4.903 4.480 0.001 0.000 0.289 159 M C -2.128 174.145 176.300 -0.045 0.000 1.043 159 M CA -0.300 54.992 55.300 -0.014 0.000 0.928 159 M CB 1.766 34.427 32.600 0.102 0.000 1.613 159 M HN 0.705 nan 8.290 nan 0.000 0.450 160 W N 2.593 124.022 121.300 0.214 0.000 2.647 160 W HA 0.301 4.961 4.660 0.001 0.000 0.353 160 W C 0.086 176.736 176.519 0.219 0.000 1.080 160 W CA -0.419 57.036 57.345 0.183 0.000 1.208 160 W CB 1.465 31.003 29.460 0.131 0.000 1.396 160 W HN 0.643 nan 8.180 nan 0.000 0.573 161 D N -0.020 120.628 120.400 0.415 0.000 2.706 161 D HA 0.077 4.717 4.640 0.001 0.000 0.236 161 D C 0.073 176.538 176.300 0.274 0.000 1.231 161 D CA 0.010 54.212 54.000 0.336 0.000 0.828 161 D CB -0.066 40.885 40.800 0.251 0.000 1.015 161 D HN 0.188 nan 8.370 nan 0.000 0.484 162 S N -1.790 114.067 115.700 0.261 0.000 2.671 162 S HA 0.581 5.051 4.470 0.001 0.000 0.277 162 S C -0.987 173.639 174.600 0.043 0.000 1.165 162 S CA -0.889 57.382 58.200 0.119 0.000 0.822 162 S CB 1.564 64.805 63.200 0.068 0.000 1.150 162 S HN -0.078 nan 8.310 nan 0.000 0.479 163 V N 2.287 122.167 119.914 -0.057 0.000 2.333 163 V HA 0.392 4.513 4.120 0.001 0.000 0.274 163 V C -0.556 175.419 176.094 -0.198 0.000 1.028 163 V CA -0.612 61.608 62.300 -0.132 0.000 0.851 163 V CB 0.505 32.242 31.823 -0.143 0.000 1.000 163 V HN 0.747 nan 8.190 nan 0.000 0.456 164 L N 9.686 130.725 121.223 -0.307 0.000 2.499 164 L HA 0.258 4.599 4.340 0.001 0.000 0.273 164 L C -1.484 175.175 176.870 -0.352 0.000 1.195 164 L CA -0.762 53.825 54.840 -0.422 0.000 0.882 164 L CB 0.111 41.777 42.059 -0.656 0.000 1.133 164 L HN 0.459 nan 8.230 nan 0.000 0.483 165 P HA 0.138 nan 4.420 nan 0.000 0.272 165 P C -2.267 174.851 177.300 -0.302 0.000 1.230 165 P CA -1.395 61.572 63.100 -0.221 0.000 0.788 165 P CB 0.281 31.883 31.700 -0.162 0.000 0.949 166 P HA -0.240 nan 4.420 nan 0.000 0.219 166 P C 1.403 178.519 177.300 -0.306 0.000 1.158 166 P CA 1.915 64.826 63.100 -0.314 0.000 0.895 166 P CB -0.108 31.587 31.700 -0.007 0.000 0.792 167 E N -1.228 118.857 120.200 -0.191 0.000 2.085 167 E HA -0.190 4.160 4.350 0.001 0.000 0.194 167 E C 1.712 178.194 176.600 -0.197 0.000 0.994 167 E CA 1.136 57.443 56.400 -0.155 0.000 0.801 167 E CB -0.469 29.165 29.700 -0.110 0.000 0.743 167 E HN 0.330 nan 8.360 nan 0.000 0.453 168 N N 0.428 118.969 118.700 -0.266 0.000 2.354 168 N HA -0.028 4.713 4.740 0.001 0.000 0.179 168 N C 1.823 177.122 175.510 -0.353 0.000 1.021 168 N CA 0.656 53.527 53.050 -0.299 0.000 0.887 168 N CB 0.034 38.298 38.487 -0.372 0.000 0.974 168 N HN 0.204 nan 8.380 nan 0.000 0.437 169 I N 0.421 120.717 120.570 -0.457 0.000 2.252 169 I HA -0.208 3.963 4.170 0.001 0.000 0.245 169 I C 1.892 177.860 176.117 -0.250 0.000 1.102 169 I CA 0.668 61.682 61.300 -0.475 0.000 1.385 169 I CB -0.088 37.362 38.000 -0.917 0.000 1.064 169 I HN 0.036 nan 8.210 nan 0.000 0.414 170 L N 0.920 122.005 121.223 -0.231 0.000 2.083 170 L HA -0.193 4.147 4.340 0.001 0.000 0.209 170 L C 2.821 179.683 176.870 -0.012 0.000 1.083 170 L CA 2.182 56.987 54.840 -0.057 0.000 0.752 170 L CB -0.891 41.141 42.059 -0.045 0.000 0.899 170 L HN 0.332 nan 8.230 nan 0.000 0.433 171 S N -1.584 114.067 115.700 -0.082 0.000 2.428 171 S HA -0.024 4.447 4.470 0.001 0.000 0.230 171 S C 2.089 176.628 174.600 -0.101 0.000 1.014 171 S CA 0.595 58.747 58.200 -0.080 0.000 0.957 171 S CB -0.542 62.606 63.200 -0.086 0.000 0.784 171 S HN 0.344 nan 8.310 nan 0.000 0.499 172 A N 0.869 123.633 122.820 -0.094 0.000 1.930 172 A HA 0.015 4.335 4.320 0.001 0.000 0.217 172 A C 2.023 179.482 177.584 -0.208 0.000 1.175 172 A CA 1.360 53.354 52.037 -0.072 0.000 0.627 172 A CB -1.076 17.972 19.000 0.080 0.000 0.815 172 A HN 0.639 nan 8.150 nan 0.000 0.443 173 Y N 0.549 120.620 120.300 -0.380 0.000 2.220 173 Y HA -0.109 4.441 4.550 0.001 0.000 0.291 173 Y C 2.053 177.732 175.900 -0.368 0.000 1.129 173 Y CA 2.013 59.711 58.100 -0.671 0.000 1.161 173 Y CB -0.348 37.924 38.460 -0.314 0.000 0.997 173 Y HN 0.406 nan 8.280 nan 0.000 0.522 174 Q N -0.127 119.490 119.800 -0.305 0.000 2.431 174 Q HA 0.145 4.486 4.340 0.001 0.000 0.210 174 Q C 1.297 177.150 176.000 -0.245 0.000 0.958 174 Q CA 0.578 56.205 55.803 -0.293 0.000 0.957 174 Q CB -0.125 28.545 28.738 -0.113 0.000 1.007 174 Q HN 0.739 nan 8.270 nan 0.000 0.511 175 G N 0.341 108.987 108.800 -0.256 0.000 2.176 175 G HA2 -0.236 3.725 3.960 0.001 0.000 0.253 175 G HA3 -0.236 3.725 3.960 0.001 0.000 0.253 175 G C 0.325 175.164 174.900 -0.101 0.000 0.979 175 G CA 0.449 45.450 45.100 -0.165 0.000 0.641 175 G HN 0.324 nan 8.290 nan 0.000 0.530 176 T N 2.852 117.343 114.554 -0.104 0.000 3.427 176 T HA 0.493 4.843 4.350 0.001 0.000 0.306 176 T C -1.573 173.080 174.700 -0.079 0.000 1.733 176 T CA -0.434 61.624 62.100 -0.069 0.000 1.599 176 T CB 2.298 71.135 68.868 -0.053 0.000 0.964 176 T HN 0.367 nan 8.240 nan 0.000 0.701 177 P HA 0.291 nan 4.420 nan 0.000 0.300 177 P C -0.622 176.689 177.300 0.018 0.000 1.294 177 P CA -0.518 62.506 63.100 -0.127 0.000 0.757 177 P CB 0.830 32.189 31.700 -0.567 0.000 1.377 178 L N -0.552 120.796 121.223 0.208 0.000 2.422 178 L HA 0.442 4.783 4.340 0.001 0.000 0.264 178 L C -2.433 174.684 176.870 0.412 0.000 0.984 178 L CA -2.562 52.438 54.840 0.267 0.000 0.819 178 L CB 1.474 43.661 42.059 0.212 0.000 1.330 178 L HN 0.223 nan 8.230 nan 0.000 0.410 179 P HA 0.005 nan 4.420 nan 0.000 0.251 179 P C -0.909 176.526 177.300 0.224 0.000 1.154 179 P CA 0.154 63.383 63.100 0.214 0.000 0.805 179 P CB 0.045 31.835 31.700 0.150 0.000 0.759 180 A N 4.368 127.170 122.820 -0.031 0.000 2.331 180 A HA 0.279 4.599 4.320 0.001 0.000 0.283 180 A C 1.174 178.666 177.584 -0.153 0.000 1.142 180 A CA -0.618 51.114 52.037 -0.509 0.000 0.812 180 A CB 0.140 18.577 19.000 -0.938 0.000 1.074 180 A HN 0.555 nan 8.150 nan 0.000 0.497 181 N N 1.981 120.649 118.700 -0.053 0.000 2.356 181 N HA 0.061 4.802 4.740 0.001 0.000 0.178 181 N C 0.809 176.347 175.510 0.048 0.000 1.075 181 N CA 0.539 53.613 53.050 0.040 0.000 0.889 181 N CB -0.037 38.517 38.487 0.111 0.000 0.999 181 N HN 0.586 nan 8.380 nan 0.000 0.464 182 I N -0.950 119.646 120.570 0.044 0.000 2.628 182 I HA 0.150 4.320 4.170 0.001 0.000 0.255 182 I C -0.340 175.820 176.117 0.071 0.000 1.119 182 I CA 0.402 61.758 61.300 0.094 0.000 1.448 182 I CB 0.294 38.390 38.000 0.159 0.000 1.133 182 I HN 0.043 nan 8.210 nan 0.000 0.438 183 L N 0.674 121.904 121.223 0.012 0.000 2.505 183 L HA 0.448 4.788 4.340 0.001 0.000 0.266 183 L C -1.497 175.321 176.870 -0.087 0.000 0.954 183 L CA -0.248 54.605 54.840 0.021 0.000 0.852 183 L CB 1.692 43.815 42.059 0.107 0.000 1.282 183 L HN -0.107 nan 8.230 nan 0.000 0.403 184 D N 2.152 122.506 120.400 -0.077 0.000 2.696 184 D HA 0.124 4.764 4.640 0.001 0.000 0.251 184 D C 0.383 176.577 176.300 -0.177 0.000 1.188 184 D CA -0.406 53.498 54.000 -0.161 0.000 0.876 184 D CB 1.280 42.047 40.800 -0.055 0.000 1.334 184 D HN 0.610 nan 8.370 nan 0.000 0.540 185 W N 3.360 124.204 121.300 -0.760 0.000 2.364 185 W HA -0.136 4.524 4.660 0.001 0.000 0.281 185 W C 0.610 176.976 176.519 -0.255 0.000 1.219 185 W CA 0.770 57.789 57.345 -0.544 0.000 1.220 185 W CB 0.512 29.498 29.460 -0.790 0.000 1.127 185 W HN 0.552 nan 8.180 nan 0.000 0.556 186 Q N -0.547 119.190 119.800 -0.106 0.000 2.246 186 Q HA 0.224 4.565 4.340 0.001 0.000 0.202 186 Q C 0.139 176.101 176.000 -0.064 0.000 0.883 186 Q CA 0.118 55.876 55.803 -0.075 0.000 0.952 186 Q CB 0.642 29.416 28.738 0.060 0.000 1.078 186 Q HN 0.099 nan 8.270 nan 0.000 0.493 187 A N 0.971 123.746 122.820 -0.074 0.000 3.411 187 A HA 0.323 4.644 4.320 0.001 0.000 0.238 187 A C -1.373 176.215 177.584 0.007 0.000 1.140 187 A CA -0.514 51.504 52.037 -0.032 0.000 0.980 187 A CB 0.070 19.014 19.000 -0.093 0.000 1.371 187 A HN 0.207 nan 8.150 nan 0.000 0.700 188 L N 0.858 122.088 121.223 0.012 0.000 2.334 188 L HA 0.614 4.955 4.340 0.001 0.000 0.275 188 L C -0.666 176.302 176.870 0.163 0.000 1.036 188 L CA -0.221 54.660 54.840 0.069 0.000 0.807 188 L CB 1.365 43.416 42.059 -0.014 0.000 1.231 188 L HN 0.475 nan 8.230 nan 0.000 0.438 189 N N 3.975 122.768 118.700 0.155 0.000 2.518 189 N HA 0.343 5.083 4.740 0.001 0.000 0.254 189 N C -1.585 174.002 175.510 0.128 0.000 0.979 189 N CA -0.231 52.865 53.050 0.078 0.000 0.930 189 N CB 1.432 39.944 38.487 0.040 0.000 1.152 189 N HN 0.519 nan 8.380 nan 0.000 0.505 190 Y N -0.999 119.299 120.300 -0.003 0.000 2.605 190 Y HA 0.645 5.196 4.550 0.001 0.000 0.343 190 Y C -0.813 175.049 175.900 -0.063 0.000 1.036 190 Y CA -1.172 56.917 58.100 -0.018 0.000 1.065 190 Y CB 1.544 40.033 38.460 0.048 0.000 1.288 190 Y HN 0.128 nan 8.280 nan 0.000 0.481 191 E N 2.454 122.668 120.200 0.025 0.000 2.316 191 E HA 0.386 4.736 4.350 0.001 0.000 0.254 191 E C -1.356 175.186 176.600 -0.096 0.000 0.902 191 E CA -0.463 55.888 56.400 -0.082 0.000 0.801 191 E CB 1.957 31.593 29.700 -0.106 0.000 1.270 191 E HN 0.612 nan 8.360 nan 0.000 0.414 192 I N 3.438 123.979 120.570 -0.048 0.000 2.452 192 I HA 0.142 4.312 4.170 0.001 0.000 0.287 192 I C 0.235 176.242 176.117 -0.184 0.000 1.079 192 I CA -0.054 61.162 61.300 -0.139 0.000 1.387 192 I CB 0.254 38.232 38.000 -0.038 0.000 1.404 192 I HN 0.206 nan 8.210 nan 0.000 0.522 193 R N 5.749 126.064 120.500 -0.307 0.000 2.363 193 R HA 0.582 4.923 4.340 0.001 0.000 0.297 193 R C 0.037 176.255 176.300 -0.137 0.000 1.208 193 R CA -0.381 55.567 56.100 -0.253 0.000 1.121 193 R CB 1.083 31.116 30.300 -0.444 0.000 1.124 193 R HN 0.977 nan 8.270 nan 0.000 0.561 194 G N 1.402 110.174 108.800 -0.046 0.000 2.352 194 G HA2 -0.262 3.699 3.960 0.001 0.000 0.324 194 G HA3 -0.262 3.699 3.960 0.001 0.000 0.324 194 G C -1.642 173.301 174.900 0.071 0.000 1.249 194 G CA -0.876 44.244 45.100 0.032 0.000 1.053 194 G HN 0.343 nan 8.290 nan 0.000 0.492 195 Y N 1.036 121.302 120.300 -0.057 0.000 2.640 195 Y HA 0.548 5.098 4.550 0.001 0.000 0.355 195 Y C 0.356 176.179 175.900 -0.128 0.000 1.088 195 Y CA -0.446 57.616 58.100 -0.064 0.000 1.443 195 Y CB 0.323 38.767 38.460 -0.027 0.000 1.224 195 Y HN 1.261 nan 8.280 nan 0.000 0.516 196 V N 8.393 128.145 119.914 -0.270 0.000 2.739 196 V HA 0.461 4.582 4.120 0.001 0.000 0.293 196 V C -1.468 174.472 176.094 -0.256 0.000 1.199 196 V CA -0.678 61.341 62.300 -0.468 0.000 0.931 196 V CB 1.124 32.519 31.823 -0.713 0.000 1.052 196 V HN 0.535 nan 8.190 nan 0.000 0.441 197 I N 6.648 127.091 120.570 -0.213 0.000 2.562 197 I HA 0.542 4.713 4.170 0.001 0.000 0.301 197 I C -0.316 175.823 176.117 0.038 0.000 1.003 197 I CA -0.915 60.355 61.300 -0.050 0.000 1.127 197 I CB 2.236 40.211 38.000 -0.043 0.000 1.304 197 I HN 0.485 nan 8.210 nan 0.000 0.446 198 I N 5.697 126.300 120.570 0.055 0.000 2.331 198 I HA 0.340 4.511 4.170 0.001 0.000 0.292 198 I C -0.006 176.110 176.117 -0.002 0.000 0.998 198 I CA -0.349 60.955 61.300 0.005 0.000 1.267 198 I CB 0.657 38.617 38.000 -0.067 0.000 1.386 198 I HN 0.374 nan 8.210 nan 0.000 0.476 199 K N 6.346 126.749 120.400 0.005 0.000 2.512 199 K HA 0.524 4.845 4.320 0.001 0.000 0.263 199 K C -2.708 173.895 176.600 0.005 0.000 0.966 199 K CA -2.106 54.191 56.287 0.017 0.000 0.851 199 K CB 2.328 34.858 32.500 0.049 0.000 1.395 199 K HN 0.068 nan 8.250 nan 0.000 0.440 200 P HA 0.012 nan 4.420 nan 0.000 0.265 200 P C -0.463 176.815 177.300 -0.036 0.000 1.193 200 P CA -0.398 62.690 63.100 -0.019 0.000 0.765 200 P CB 0.328 32.023 31.700 -0.009 0.000 0.823 201 L N 5.672 126.828 121.223 -0.111 0.000 2.410 201 L HA 0.094 4.434 4.340 0.001 0.000 0.273 201 L C 0.807 177.548 176.870 -0.214 0.000 1.144 201 L CA 0.488 55.160 54.840 -0.279 0.000 0.863 201 L CB 0.428 42.259 42.059 -0.381 0.000 1.140 201 L HN 0.299 nan 8.230 nan 0.000 0.463 202 V N 2.382 122.192 119.914 -0.173 0.000 3.556 202 V HA 0.297 4.417 4.120 0.001 0.000 0.287 202 V C -0.055 176.098 176.094 0.098 0.000 1.422 202 V CA -0.476 61.830 62.300 0.010 0.000 1.038 202 V CB -0.448 31.451 31.823 0.126 0.000 0.850 202 V HN 0.725 nan 8.190 nan 0.000 0.437 203 W N 0.249 121.558 121.300 0.015 0.000 2.417 203 W HA 0.801 5.461 4.660 0.001 0.000 0.317 203 W C 0.063 176.547 176.519 -0.057 0.000 1.121 203 W CA -1.742 55.571 57.345 -0.054 0.000 1.208 203 W CB 0.282 29.640 29.460 -0.170 0.000 1.253 203 W HN -0.120 nan 8.180 nan 0.000 0.533 204 V N 0.000 119.990 119.914 0.126 0.000 2.409 204 V HA 0.000 4.121 4.120 0.001 0.000 0.244 204 V CA 0.000 62.316 62.300 0.026 0.000 1.235 204 V CB 0.000 31.836 31.823 0.022 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556