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 1b6u_1_A DATA FIRST_RESID 5 DATA SEQUENCE HRKPSLLAHP GPLVKSEETV ILQcWSDVRF QHFLLHREGK FKDTLHLIGE DATA SEQUENCE HHDGVSKANF SIGPMMQDLA GTYRcYGSVT HSPYQLSAPS DPLDIVITGL DATA SEQUENCE YEKPSLSAQP GPTVLAGESV TLScSSRSSY DMYHLSREGE AHERRFSAGP DATA SEQUENCE KVNGTFQADF PLGPATHGGT YRcFGSFRDS PYEWSNSSDP LLVSVTGNP 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.421 175.328 0.155 0.000 0.993 5 H CA 0.000 56.114 56.048 0.110 0.000 1.023 5 H CB 0.000 29.831 29.762 0.116 0.000 1.292 6 R N 0.708 121.276 120.500 0.114 0.000 2.840 6 R HA -0.000 4.340 4.340 0.001 0.000 0.272 6 R C 0.402 176.710 176.300 0.013 0.000 0.975 6 R CA 0.289 56.418 56.100 0.047 0.000 1.132 6 R CB 0.396 30.730 30.300 0.058 0.000 1.024 6 R HN 0.389 nan 8.270 nan 0.000 0.455 7 K N 0.996 121.369 120.400 -0.045 0.000 2.090 7 K HA 0.399 4.719 4.320 0.001 0.000 0.250 7 K C -2.348 174.186 176.600 -0.110 0.000 1.004 7 K CA -1.753 54.461 56.287 -0.122 0.000 0.919 7 K CB 1.226 33.633 32.500 -0.154 0.000 1.045 7 K HN 0.519 nan 8.250 nan 0.000 0.471 8 P HA 0.176 nan 4.420 nan 0.000 0.297 8 P C -0.745 176.366 177.300 -0.314 0.000 1.307 8 P CA -0.654 62.322 63.100 -0.207 0.000 0.773 8 P CB 0.844 32.438 31.700 -0.176 0.000 1.265 9 S N -0.472 114.919 115.700 -0.516 0.000 2.537 9 S HA 0.512 4.983 4.470 0.001 0.000 0.301 9 S C -0.584 173.849 174.600 -0.278 0.000 1.092 9 S CA -0.390 57.510 58.200 -0.500 0.000 1.048 9 S CB 0.601 63.267 63.200 -0.890 0.000 1.053 9 S HN 0.359 nan 8.310 nan 0.000 0.501 10 L N 4.150 125.306 121.223 -0.111 0.000 2.345 10 L HA 0.602 4.943 4.340 0.001 0.000 0.274 10 L C -1.454 175.449 176.870 0.055 0.000 0.999 10 L CA -0.424 54.403 54.840 -0.022 0.000 0.849 10 L CB 0.600 42.623 42.059 -0.061 0.000 1.220 10 L HN 0.443 nan 8.230 nan 0.000 0.422 11 L N 3.796 125.100 121.223 0.135 0.000 2.397 11 L HA 0.945 5.286 4.340 0.001 0.000 0.266 11 L C -0.082 176.827 176.870 0.065 0.000 1.040 11 L CA -0.599 54.348 54.840 0.177 0.000 0.800 11 L CB 1.603 43.886 42.059 0.374 0.000 1.324 11 L HN 0.709 nan 8.230 nan 0.000 0.469 12 A N -0.602 122.314 122.820 0.161 0.000 2.476 12 A HA 0.596 4.916 4.320 0.001 0.000 0.280 12 A C -1.362 176.375 177.584 0.254 0.000 1.081 12 A CA -0.486 51.588 52.037 0.062 0.000 0.753 12 A CB 0.240 19.220 19.000 -0.033 0.000 1.248 12 A HN 0.800 nan 8.150 nan 0.000 0.424 13 H N 3.940 122.967 119.070 -0.070 0.000 2.466 13 H HA 0.367 4.923 4.556 0.001 0.000 0.338 13 H C -1.714 173.570 175.328 -0.074 0.000 1.091 13 H CA -2.327 53.680 56.048 -0.069 0.000 1.207 13 H CB 2.197 31.915 29.762 -0.073 0.000 1.466 13 H HN 0.493 nan 8.280 nan 0.000 0.493 14 P HA -0.060 nan 4.420 nan 0.000 0.214 14 P C 0.586 177.891 177.300 0.008 0.000 1.162 14 P CA 0.979 64.091 63.100 0.020 0.000 0.879 14 P CB 0.766 32.459 31.700 -0.012 0.000 0.786 15 G N -1.753 107.041 108.800 -0.009 0.000 2.623 15 G HA2 0.378 4.338 3.960 0.001 0.000 0.290 15 G HA3 0.378 4.338 3.960 0.001 0.000 0.290 15 G C -2.649 172.218 174.900 -0.055 0.000 1.437 15 G CA -0.771 44.319 45.100 -0.018 0.000 0.798 15 G HN -0.266 nan 8.290 nan 0.000 0.488 16 P HA -0.013 nan 4.420 nan 0.000 0.218 16 P C 0.432 177.615 177.300 -0.196 0.000 1.146 16 P CA 0.642 63.679 63.100 -0.106 0.000 0.813 16 P CB 0.146 31.823 31.700 -0.039 0.000 0.778 17 L N -0.536 120.573 121.223 -0.191 0.000 2.265 17 L HA 0.191 4.532 4.340 0.001 0.000 0.288 17 L C -0.076 176.668 176.870 -0.211 0.000 1.058 17 L CA -0.038 54.622 54.840 -0.300 0.000 0.809 17 L CB 0.944 42.846 42.059 -0.262 0.000 1.179 17 L HN -0.296 nan 8.230 nan 0.000 0.429 18 V N 3.729 123.499 119.914 -0.240 0.000 2.531 18 V HA 0.444 4.565 4.120 0.001 0.000 0.301 18 V C 0.142 176.152 176.094 -0.140 0.000 1.034 18 V CA -1.129 61.077 62.300 -0.158 0.000 0.865 18 V CB 1.953 33.690 31.823 -0.143 0.000 0.995 18 V HN 0.578 nan 8.190 nan 0.000 0.424 19 K N 1.622 121.970 120.400 -0.087 0.000 2.138 19 K HA 0.439 4.760 4.320 0.001 0.000 0.251 19 K C 0.630 177.196 176.600 -0.056 0.000 1.015 19 K CA 0.092 56.342 56.287 -0.062 0.000 0.917 19 K CB 0.803 33.288 32.500 -0.027 0.000 1.021 19 K HN 0.719 nan 8.250 nan 0.000 0.485 20 S N 1.246 116.919 115.700 -0.045 0.000 2.563 20 S HA -0.075 4.395 4.470 0.001 0.000 0.269 20 S C 0.260 174.845 174.600 -0.024 0.000 1.364 20 S CA 0.558 58.738 58.200 -0.034 0.000 1.010 20 S CB 0.048 63.234 63.200 -0.023 0.000 0.877 20 S HN 0.677 nan 8.310 nan 0.000 0.549 21 E N -0.180 120.009 120.200 -0.018 0.000 5.229 21 E HA -0.267 4.084 4.350 0.001 0.000 0.167 21 E C 0.162 176.750 176.600 -0.019 0.000 1.240 21 E CA 2.074 58.467 56.400 -0.013 0.000 2.124 21 E CB -1.269 28.426 29.700 -0.008 0.000 1.848 21 E HN 0.827 nan 8.360 nan 0.000 0.388 22 E N 1.145 121.330 120.200 -0.026 0.000 2.694 22 E HA 0.034 4.384 4.350 0.001 0.000 0.250 22 E C -0.310 176.267 176.600 -0.038 0.000 0.963 22 E CA 0.960 57.342 56.400 -0.031 0.000 0.949 22 E CB 0.427 30.105 29.700 -0.038 0.000 0.911 22 E HN 0.136 nan 8.360 nan 0.000 0.500 23 T N 3.403 117.936 114.554 -0.035 0.000 2.795 23 T HA 0.404 4.754 4.350 0.001 0.000 0.282 23 T C -0.878 173.792 174.700 -0.050 0.000 0.980 23 T CA -0.702 61.374 62.100 -0.039 0.000 1.012 23 T CB 1.217 70.067 68.868 -0.029 0.000 0.936 23 T HN 0.236 nan 8.240 nan 0.000 0.457 24 V N 5.928 125.802 119.914 -0.068 0.000 3.019 24 V HA 0.695 4.816 4.120 0.001 0.000 0.317 24 V C -1.119 174.917 176.094 -0.096 0.000 1.094 24 V CA -1.036 61.214 62.300 -0.083 0.000 1.000 24 V CB 1.818 33.574 31.823 -0.112 0.000 1.060 24 V HN 0.810 nan 8.190 nan 0.000 0.443 25 I N 4.483 124.987 120.570 -0.109 0.000 2.474 25 I HA 0.464 4.634 4.170 0.001 0.000 0.294 25 I C -0.837 175.162 176.117 -0.197 0.000 1.005 25 I CA -0.617 60.596 61.300 -0.144 0.000 1.113 25 I CB 1.487 39.381 38.000 -0.176 0.000 1.289 25 I HN 0.405 nan 8.210 nan 0.000 0.436 26 L N 5.259 126.389 121.223 -0.156 0.000 2.408 26 L HA 0.332 4.673 4.340 0.001 0.000 0.257 26 L C 0.315 177.142 176.870 -0.072 0.000 1.053 26 L CA -0.140 54.616 54.840 -0.140 0.000 0.922 26 L CB 0.904 42.876 42.059 -0.145 0.000 1.261 26 L HN 0.559 nan 8.230 nan 0.000 0.458 27 Q N 2.326 121.994 119.800 -0.221 0.000 2.300 27 Q HA 0.189 4.530 4.340 0.001 0.000 0.262 27 Q C -0.630 175.408 176.000 0.064 0.000 1.109 27 Q CA -0.129 55.574 55.803 -0.167 0.000 0.905 27 Q CB 0.838 29.379 28.738 -0.329 0.000 1.280 27 Q HN 0.667 nan 8.270 nan 0.000 0.426 28 c N 8.611 127.216 118.600 0.009 0.000 2.319 28 c HA 0.838 5.409 4.570 0.001 0.000 0.335 28 c C -0.944 173.064 174.090 -0.136 0.000 1.274 28 c CA -0.403 55.911 56.329 -0.026 0.000 1.806 28 c CB -0.202 42.293 42.510 -0.025 0.000 2.329 28 c HN 1.008 nan 8.230 nan 0.000 0.524 29 W N 3.794 124.955 121.300 -0.232 0.000 2.923 29 W HA 0.722 5.382 4.660 0.001 0.000 0.373 29 W C -1.221 175.380 176.519 0.137 0.000 1.205 29 W CA -0.708 56.576 57.345 -0.100 0.000 1.180 29 W CB 0.604 30.018 29.460 -0.077 0.000 1.477 29 W HN 0.703 nan 8.180 nan 0.000 0.581 30 S N -0.230 115.695 115.700 0.375 0.000 2.595 30 S HA 0.229 4.699 4.470 0.001 0.000 0.270 30 S C -0.280 174.562 174.600 0.403 0.000 1.145 30 S CA 0.129 58.478 58.200 0.247 0.000 0.825 30 S CB 1.006 64.526 63.200 0.535 0.000 1.107 30 S HN 0.486 nan 8.310 nan 0.000 0.461 31 D N 1.250 121.814 120.400 0.272 0.000 2.349 31 D HA 0.119 4.760 4.640 0.001 0.000 0.224 31 D C 0.947 177.353 176.300 0.177 0.000 1.029 31 D CA 0.223 54.377 54.000 0.258 0.000 0.879 31 D CB -0.366 40.553 40.800 0.199 0.000 0.906 31 D HN 0.218 nan 8.370 nan 0.000 0.528 32 V N 0.463 120.456 119.914 0.131 0.000 3.441 32 V HA 0.184 4.304 4.120 0.001 0.000 0.300 32 V C 1.364 177.468 176.094 0.016 0.000 1.062 32 V CA -0.674 61.587 62.300 -0.065 0.000 1.064 32 V CB 1.188 32.742 31.823 -0.448 0.000 1.197 32 V HN -0.037 nan 8.190 nan 0.000 0.451 33 R N 0.338 120.774 120.500 -0.107 0.000 2.978 33 R HA 0.252 4.592 4.340 0.001 0.000 0.298 33 R C -0.633 175.735 176.300 0.113 0.000 1.296 33 R CA -0.447 55.684 56.100 0.051 0.000 1.181 33 R CB -0.974 29.238 30.300 -0.147 0.000 1.348 33 R HN 0.454 nan 8.270 nan 0.000 0.585 34 F N 1.080 121.128 119.950 0.162 0.000 2.580 34 F HA -0.140 4.387 4.527 0.001 0.000 0.398 34 F C 2.022 177.728 175.800 -0.156 0.000 1.023 34 F CA 0.545 58.488 58.000 -0.095 0.000 1.188 34 F CB 0.437 39.216 39.000 -0.367 0.000 1.005 34 F HN 0.115 nan 8.300 nan 0.000 0.546 35 Q N 3.677 123.531 119.800 0.091 0.000 2.083 35 Q HA -0.061 4.280 4.340 0.001 0.000 0.198 35 Q C -0.397 175.521 176.000 -0.135 0.000 0.969 35 Q CA 1.713 57.502 55.803 -0.023 0.000 0.838 35 Q CB 0.074 28.734 28.738 -0.130 0.000 0.900 35 Q HN 0.779 nan 8.270 nan 0.000 0.436 36 H N -3.874 115.038 119.070 -0.264 0.000 3.079 36 H HA 0.467 5.024 4.556 0.001 0.000 0.356 36 H C -1.252 173.881 175.328 -0.325 0.000 1.221 36 H CA -1.230 54.675 56.048 -0.237 0.000 1.185 36 H CB 0.360 30.181 29.762 0.098 0.000 1.882 36 H HN -0.083 nan 8.280 nan 0.000 0.543 37 F N 0.770 120.866 119.950 0.242 0.000 2.541 37 F HA 0.596 5.123 4.527 0.001 0.000 0.331 37 F C -0.366 175.630 175.800 0.327 0.000 1.057 37 F CA -1.169 56.966 58.000 0.225 0.000 0.975 37 F CB 1.497 40.652 39.000 0.258 0.000 1.246 37 F HN 0.235 nan 8.300 nan 0.000 0.484 38 L N 2.427 123.903 121.223 0.422 0.000 2.362 38 L HA 0.538 4.878 4.340 0.001 0.000 0.275 38 L C -1.369 175.532 176.870 0.051 0.000 0.998 38 L CA -0.917 54.063 54.840 0.234 0.000 0.820 38 L CB 2.087 44.210 42.059 0.107 0.000 1.270 38 L HN 0.423 nan 8.230 nan 0.000 0.415 39 L N 3.854 124.911 121.223 -0.278 0.000 2.324 39 L HA 0.388 4.729 4.340 0.001 0.000 0.274 39 L C -0.348 176.419 176.870 -0.172 0.000 1.012 39 L CA 0.026 54.584 54.840 -0.470 0.000 0.859 39 L CB 0.583 41.871 42.059 -1.285 0.000 1.224 39 L HN 0.513 nan 8.230 nan 0.000 0.429 40 H N 4.945 123.938 119.070 -0.129 0.000 2.481 40 H HA 0.462 5.019 4.556 0.001 0.000 0.339 40 H C -0.910 174.230 175.328 -0.313 0.000 1.131 40 H CA -0.952 55.005 56.048 -0.153 0.000 1.301 40 H CB 1.172 30.926 29.762 -0.013 0.000 1.476 40 H HN 0.545 nan 8.280 nan 0.000 0.529 41 R N 3.817 123.716 120.500 -1.002 0.000 2.388 41 R HA 0.094 4.435 4.340 0.001 0.000 0.314 41 R C -1.191 174.483 176.300 -1.044 0.000 0.959 41 R CA -0.711 54.682 56.100 -1.178 0.000 0.851 41 R CB 1.300 30.892 30.300 -1.181 0.000 1.168 41 R HN 0.705 nan 8.270 nan 0.000 0.472 42 E N 2.414 122.118 120.200 -0.827 0.000 2.301 42 E HA 0.585 4.936 4.350 0.001 0.000 0.275 42 E C 0.142 176.581 176.600 -0.268 0.000 1.030 42 E CA 0.806 56.946 56.400 -0.434 0.000 0.852 42 E CB 1.254 30.820 29.700 -0.224 0.000 1.060 42 E HN 0.853 nan 8.360 nan 0.000 0.401 43 G N 4.325 113.060 108.800 -0.109 0.000 2.250 43 G HA2 -0.175 3.786 3.960 0.001 0.000 0.189 43 G HA3 -0.175 3.786 3.960 0.001 0.000 0.189 43 G C 0.275 175.186 174.900 0.019 0.000 1.298 43 G CA -0.058 45.027 45.100 -0.025 0.000 1.246 43 G HN 0.524 nan 8.290 nan 0.000 0.513 44 K N 0.550 120.976 120.400 0.044 0.000 1.974 44 K HA -0.110 4.210 4.320 0.001 0.000 0.229 44 K C 1.626 178.293 176.600 0.113 0.000 1.038 44 K CA 1.800 58.129 56.287 0.071 0.000 1.034 44 K CB -0.995 31.556 32.500 0.085 0.000 0.742 44 K HN 0.653 nan 8.250 nan 0.000 0.446 45 F N 3.158 123.076 119.950 -0.053 0.000 2.659 45 F HA 0.089 4.617 4.527 0.001 0.000 0.360 45 F C -0.016 175.734 175.800 -0.082 0.000 1.218 45 F CA -0.772 57.197 58.000 -0.052 0.000 1.317 45 F CB 0.189 39.161 39.000 -0.047 0.000 1.697 45 F HN 0.019 nan 8.300 nan 0.000 0.637 46 K N 3.409 123.932 120.400 0.204 0.000 2.366 46 K HA -0.119 4.202 4.320 0.001 0.000 0.272 46 K C -0.610 176.038 176.600 0.079 0.000 1.151 46 K CA 0.933 57.273 56.287 0.089 0.000 1.173 46 K CB 0.150 32.730 32.500 0.134 0.000 0.853 46 K HN 0.567 nan 8.250 nan 0.000 0.473 47 D N 1.009 121.366 120.400 -0.072 0.000 2.552 47 D HA 0.420 5.061 4.640 0.001 0.000 0.239 47 D C -1.253 175.030 176.300 -0.028 0.000 1.139 47 D CA -0.302 53.626 54.000 -0.120 0.000 0.914 47 D CB 1.740 42.295 40.800 -0.408 0.000 1.461 47 D HN 0.216 nan 8.370 nan 0.000 0.462 48 T N 0.841 115.373 114.554 -0.036 0.000 2.900 48 T HA 0.642 4.992 4.350 0.001 0.000 0.295 48 T C -0.667 174.016 174.700 -0.029 0.000 1.044 48 T CA -0.611 61.483 62.100 -0.010 0.000 0.995 48 T CB 0.923 69.781 68.868 -0.018 0.000 1.072 48 T HN 0.258 nan 8.240 nan 0.000 0.473 49 L N 1.429 122.636 121.223 -0.026 0.000 2.283 49 L HA 0.732 5.072 4.340 0.001 0.000 0.259 49 L C -0.982 176.013 176.870 0.208 0.000 1.027 49 L CA -1.154 53.722 54.840 0.061 0.000 0.828 49 L CB 2.160 44.230 42.059 0.019 0.000 1.380 49 L HN 0.730 nan 8.230 nan 0.000 0.425 50 H N 0.886 120.089 119.070 0.222 0.000 2.865 50 H HA 0.746 5.302 4.556 0.001 0.000 0.362 50 H C -2.018 173.506 175.328 0.326 0.000 1.114 50 H CA -0.471 55.732 56.048 0.258 0.000 1.208 50 H CB 1.717 31.544 29.762 0.108 0.000 1.727 50 H HN 0.319 nan 8.280 nan 0.000 0.534 51 L N 5.425 126.524 121.223 -0.206 0.000 2.505 51 L HA 0.389 4.729 4.340 0.001 0.000 0.266 51 L C -0.970 175.814 176.870 -0.142 0.000 0.954 51 L CA -0.323 54.360 54.840 -0.261 0.000 0.852 51 L CB 1.747 43.597 42.059 -0.347 0.000 1.282 51 L HN 0.717 nan 8.230 nan 0.000 0.403 52 I N 3.334 123.797 120.570 -0.179 0.000 2.517 52 I HA 0.231 4.401 4.170 0.001 0.000 0.285 52 I C 1.181 177.322 176.117 0.041 0.000 1.106 52 I CA 0.166 61.440 61.300 -0.043 0.000 1.402 52 I CB 0.713 38.669 38.000 -0.074 0.000 1.399 52 I HN 0.763 nan 8.210 nan 0.000 0.535 53 G N 5.685 114.565 108.800 0.133 0.000 2.378 53 G HA2 0.199 4.160 3.960 0.001 0.000 0.255 53 G HA3 0.199 4.160 3.960 0.001 0.000 0.255 53 G C 0.005 174.864 174.900 -0.069 0.000 1.270 53 G CA -0.474 44.797 45.100 0.285 0.000 0.876 53 G HN 0.716 nan 8.290 nan 0.000 0.521 54 E N 0.589 120.767 120.200 -0.037 0.000 2.421 54 E HA 0.252 4.603 4.350 0.001 0.000 0.253 54 E C -0.700 175.800 176.600 -0.167 0.000 1.277 54 E CA -0.073 56.304 56.400 -0.038 0.000 0.968 54 E CB 0.728 30.485 29.700 0.094 0.000 1.040 54 E HN 0.672 nan 8.360 nan 0.000 0.512 55 H N -0.577 118.561 119.070 0.113 0.000 2.597 55 H HA 0.176 4.732 4.556 0.001 0.000 0.225 55 H C -1.340 174.048 175.328 0.099 0.000 1.422 55 H CA -0.435 55.695 56.048 0.138 0.000 1.335 55 H CB -0.067 29.739 29.762 0.074 0.000 1.783 55 H HN 0.355 nan 8.280 nan 0.000 0.513 56 H N 0.151 119.287 119.070 0.110 0.000 3.004 56 H HA -0.025 4.532 4.556 0.001 0.000 0.316 56 H C 0.245 175.624 175.328 0.086 0.000 1.014 56 H CA -0.165 55.922 56.048 0.065 0.000 1.454 56 H CB 0.067 29.837 29.762 0.012 0.000 1.472 56 H HN 0.502 nan 8.280 nan 0.000 0.571 57 D N 2.157 122.650 120.400 0.155 0.000 4.969 57 D HA -0.138 4.503 4.640 0.001 0.000 0.168 57 D C 1.351 177.728 176.300 0.128 0.000 1.078 57 D CA 2.035 56.102 54.000 0.112 0.000 0.693 57 D CB -0.075 40.769 40.800 0.074 0.000 1.245 57 D HN 0.897 nan 8.370 nan 0.000 0.682 58 G N 1.694 110.569 108.800 0.125 0.000 2.189 58 G HA2 -0.157 3.804 3.960 0.001 0.000 0.267 58 G HA3 -0.157 3.804 3.960 0.001 0.000 0.267 58 G C 0.287 175.306 174.900 0.199 0.000 0.975 58 G CA 0.679 45.860 45.100 0.135 0.000 0.644 58 G HN 1.570 nan 8.290 nan 0.000 0.537 59 V N -2.506 117.561 119.914 0.254 0.000 2.789 59 V HA 0.854 4.974 4.120 0.001 0.000 0.300 59 V C 0.001 176.319 176.094 0.373 0.000 1.184 59 V CA -0.046 62.448 62.300 0.323 0.000 0.930 59 V CB 1.183 33.163 31.823 0.263 0.000 1.041 59 V HN 1.544 nan 8.190 nan 0.000 0.430 60 S N 3.557 119.519 115.700 0.437 0.000 2.652 60 S HA 0.904 5.374 4.470 0.001 0.000 0.270 60 S C -0.468 174.346 174.600 0.357 0.000 1.243 60 S CA -0.315 58.048 58.200 0.272 0.000 0.999 60 S CB 1.497 64.929 63.200 0.386 0.000 0.973 60 S HN 1.509 nan 8.310 nan 0.000 0.544 61 K N -0.765 119.776 120.400 0.235 0.000 2.598 61 K HA 0.648 4.968 4.320 0.001 0.000 0.271 61 K C -1.855 174.559 176.600 -0.309 0.000 0.947 61 K CA -1.051 55.166 56.287 -0.117 0.000 0.854 61 K CB 1.266 33.704 32.500 -0.104 0.000 1.401 61 K HN 0.848 nan 8.250 nan 0.000 0.415 62 A N 2.284 124.646 122.820 -0.764 0.000 2.357 62 A HA 0.436 4.757 4.320 0.001 0.000 0.295 62 A C -1.335 175.781 177.584 -0.780 0.000 1.121 62 A CA -0.866 50.717 52.037 -0.756 0.000 0.742 62 A CB 0.557 19.012 19.000 -0.908 0.000 1.181 62 A HN 0.796 nan 8.150 nan 0.000 0.454 63 N N 2.300 120.639 118.700 -0.601 0.000 2.589 63 N HA 0.418 5.158 4.740 0.001 0.000 0.232 63 N C -1.312 173.946 175.510 -0.420 0.000 1.015 63 N CA -0.129 52.667 53.050 -0.423 0.000 0.931 63 N CB 0.537 38.855 38.487 -0.282 0.000 1.150 63 N HN 0.568 nan 8.380 nan 0.000 0.512 64 F N 0.968 120.835 119.950 -0.139 0.000 2.399 64 F HA 0.221 4.749 4.527 0.001 0.000 0.342 64 F C 1.131 176.862 175.800 -0.115 0.000 1.106 64 F CA -0.805 57.136 58.000 -0.098 0.000 1.196 64 F CB 0.916 39.876 39.000 -0.067 0.000 1.163 64 F HN 0.201 nan 8.300 nan 0.000 0.547 65 S N 3.588 119.334 115.700 0.076 0.000 2.530 65 S HA 0.583 5.053 4.470 0.001 0.000 0.322 65 S C -0.827 173.781 174.600 0.013 0.000 1.085 65 S CA -0.888 57.314 58.200 0.003 0.000 1.096 65 S CB 0.797 63.982 63.200 -0.024 0.000 0.988 65 S HN 0.359 nan 8.310 nan 0.000 0.466 66 I N 3.997 124.553 120.570 -0.024 0.000 2.308 66 I HA 0.282 4.453 4.170 0.001 0.000 0.293 66 I C 1.499 177.602 176.117 -0.023 0.000 1.078 66 I CA -0.034 61.255 61.300 -0.018 0.000 1.292 66 I CB -0.425 37.542 38.000 -0.056 0.000 1.423 66 I HN 0.962 nan 8.210 nan 0.000 0.493 67 G N 9.160 117.955 108.800 -0.008 0.000 2.492 67 G HA2 0.039 3.999 3.960 0.001 0.000 0.308 67 G HA3 0.039 3.999 3.960 0.001 0.000 0.308 67 G C -2.086 172.807 174.900 -0.010 0.000 1.323 67 G CA -0.572 44.523 45.100 -0.008 0.000 1.132 67 G HN 0.559 nan 8.290 nan 0.000 0.630 68 P HA -0.092 nan 4.420 nan 0.000 0.248 68 P C 0.045 177.342 177.300 -0.004 0.000 1.127 68 P CA 0.266 63.363 63.100 -0.005 0.000 0.801 68 P CB 0.011 31.713 31.700 0.003 0.000 0.732 69 M N 5.092 124.681 119.600 -0.018 0.000 2.250 69 M HA 0.140 4.620 4.480 0.001 0.000 0.337 69 M C 0.117 176.411 176.300 -0.009 0.000 1.161 69 M CA 1.425 56.712 55.300 -0.023 0.000 1.088 69 M CB -0.232 32.339 32.600 -0.048 0.000 1.639 69 M HN 0.405 nan 8.290 nan 0.000 0.447 70 M N 2.240 121.841 119.600 0.002 0.000 2.773 70 M HA 0.144 4.624 4.480 0.001 0.000 0.270 70 M C 0.251 176.565 176.300 0.023 0.000 1.238 70 M CA -0.705 54.605 55.300 0.016 0.000 0.832 70 M CB 2.318 34.942 32.600 0.039 0.000 1.672 70 M HN 0.654 nan 8.290 nan 0.000 0.480 71 Q N 0.530 120.350 119.800 0.033 0.000 2.181 71 Q HA -0.209 4.131 4.340 0.001 0.000 0.205 71 Q C 0.871 176.914 176.000 0.072 0.000 0.980 71 Q CA 2.351 58.184 55.803 0.050 0.000 0.862 71 Q CB -0.273 28.505 28.738 0.066 0.000 0.905 71 Q HN 0.701 nan 8.270 nan 0.000 0.429 72 D N -0.653 119.799 120.400 0.086 0.000 2.348 72 D HA -0.122 4.518 4.640 0.001 0.000 0.216 72 D C 1.176 177.563 176.300 0.147 0.000 0.970 72 D CA 0.725 54.805 54.000 0.133 0.000 0.889 72 D CB -0.120 40.784 40.800 0.172 0.000 0.912 72 D HN 0.276 nan 8.370 nan 0.000 0.524 73 L N -0.510 120.766 121.223 0.087 0.000 2.515 73 L HA 0.369 4.709 4.340 0.001 0.000 0.223 73 L C 1.141 178.043 176.870 0.055 0.000 1.079 73 L CA -0.150 54.725 54.840 0.058 0.000 0.857 73 L CB -0.086 42.004 42.059 0.052 0.000 1.050 73 L HN 0.029 nan 8.230 nan 0.000 0.476 74 A N 0.335 123.166 122.820 0.018 0.000 2.388 74 A HA 0.603 4.924 4.320 0.001 0.000 0.257 74 A C 0.474 177.952 177.584 -0.177 0.000 1.095 74 A CA 0.646 52.667 52.037 -0.027 0.000 0.791 74 A CB 0.357 19.342 19.000 -0.025 0.000 1.029 74 A HN 0.322 nan 8.150 nan 0.000 0.489 75 G N -0.284 108.274 108.800 -0.403 0.000 2.333 75 G HA2 0.417 4.377 3.960 0.001 0.000 0.288 75 G HA3 0.417 4.377 3.960 0.001 0.000 0.288 75 G C -0.736 173.764 174.900 -0.667 0.000 1.286 75 G CA -0.187 44.287 45.100 -1.042 0.000 0.865 75 G HN 0.824 nan 8.290 nan 0.000 0.506 76 T N 1.313 115.512 114.554 -0.592 0.000 2.728 76 T HA 0.579 4.929 4.350 0.001 0.000 0.296 76 T C -1.030 173.534 174.700 -0.227 0.000 0.940 76 T CA 0.345 62.305 62.100 -0.233 0.000 1.013 76 T CB 0.201 68.989 68.868 -0.133 0.000 0.912 76 T HN 0.318 nan 8.240 nan 0.000 0.484 77 Y N 2.326 122.479 120.300 -0.244 0.000 2.387 77 Y HA 0.631 5.182 4.550 0.001 0.000 0.330 77 Y C 0.944 176.732 175.900 -0.187 0.000 1.133 77 Y CA -1.156 56.800 58.100 -0.240 0.000 1.152 77 Y CB 1.283 39.608 38.460 -0.226 0.000 1.215 77 Y HN 0.366 nan 8.280 nan 0.000 0.466 78 R N 1.095 121.566 120.500 -0.049 0.000 2.621 78 R HA 0.576 4.917 4.340 0.001 0.000 0.284 78 R C -1.692 174.515 176.300 -0.155 0.000 0.998 78 R CA -0.668 55.361 56.100 -0.118 0.000 0.895 78 R CB 2.179 32.407 30.300 -0.120 0.000 1.195 78 R HN 0.777 nan 8.270 nan 0.000 0.450 79 c N 3.327 121.772 118.600 -0.258 0.000 2.411 79 c HA 0.709 5.280 4.570 0.001 0.000 0.330 79 c C -1.026 172.853 174.090 -0.351 0.000 1.224 79 c CA -0.460 55.752 56.329 -0.196 0.000 1.770 79 c CB 0.181 42.624 42.510 -0.112 0.000 2.297 79 c HN 0.774 nan 8.230 nan 0.000 0.507 80 Y N 2.246 122.521 120.300 -0.042 0.000 2.562 80 Y HA 0.717 5.267 4.550 0.001 0.000 0.343 80 Y C 0.671 176.489 175.900 -0.137 0.000 1.025 80 Y CA -0.199 57.835 58.100 -0.109 0.000 1.082 80 Y CB 2.267 40.671 38.460 -0.094 0.000 1.264 80 Y HN 0.924 nan 8.280 nan 0.000 0.478 81 G N 0.378 109.013 108.800 -0.275 0.000 2.701 81 G HA2 0.567 4.528 3.960 0.001 0.000 0.300 81 G HA3 0.567 4.528 3.960 0.001 0.000 0.300 81 G C -1.554 173.192 174.900 -0.258 0.000 1.410 81 G CA -0.899 43.767 45.100 -0.723 0.000 1.014 81 G HN 0.680 nan 8.290 nan 0.000 0.509 82 S N -0.215 115.531 115.700 0.077 0.000 2.549 82 S HA 0.774 5.245 4.470 0.001 0.000 0.280 82 S C -0.890 173.906 174.600 0.326 0.000 1.109 82 S CA -0.771 57.586 58.200 0.263 0.000 0.905 82 S CB 2.074 65.267 63.200 -0.011 0.000 1.081 82 S HN 0.691 nan 8.310 nan 0.000 0.477 83 V N 3.171 123.217 119.914 0.219 0.000 2.483 83 V HA 0.369 4.490 4.120 0.001 0.000 0.295 83 V C 1.936 177.956 176.094 -0.123 0.000 1.035 83 V CA 0.063 62.371 62.300 0.015 0.000 0.896 83 V CB 1.057 32.792 31.823 -0.146 0.000 0.986 83 V HN 1.283 nan 8.190 nan 0.000 0.447 84 T N 2.442 116.900 114.554 -0.160 0.000 2.327 84 T HA -0.394 3.957 4.350 0.001 0.000 0.205 84 T C 1.043 175.689 174.700 -0.090 0.000 1.544 84 T CA 2.595 64.607 62.100 -0.147 0.000 1.023 84 T CB -1.183 67.563 68.868 -0.203 0.000 0.802 84 T HN 1.063 nan 8.240 nan 0.000 0.450 85 H N 1.953 121.060 119.070 0.063 0.000 3.383 85 H HA 0.568 5.125 4.556 0.001 0.000 0.283 85 H C 0.658 176.028 175.328 0.070 0.000 1.218 85 H CA -0.158 55.923 56.048 0.056 0.000 1.223 85 H CB -1.215 28.561 29.762 0.024 0.000 1.352 85 H HN 0.789 nan 8.280 nan 0.000 0.654 86 S N -2.285 113.512 115.700 0.162 0.000 4.557 86 S HA -0.029 4.442 4.470 0.001 0.000 0.049 86 S C -2.344 172.345 174.600 0.148 0.000 0.861 86 S CA -0.645 57.662 58.200 0.178 0.000 0.874 86 S CB -0.833 62.465 63.200 0.164 0.000 0.553 86 S HN 0.366 nan 8.310 nan 0.000 0.787 87 P HA -0.000 nan 4.420 nan 0.000 0.236 87 P C 0.118 177.141 177.300 -0.460 0.000 1.172 87 P CA 0.805 63.831 63.100 -0.123 0.000 0.759 87 P CB -0.615 31.028 31.700 -0.094 0.000 0.843 88 Y N -1.188 119.095 120.300 -0.028 0.000 2.531 88 Y HA 0.307 4.858 4.550 0.001 0.000 0.249 88 Y C 1.226 177.117 175.900 -0.015 0.000 1.168 88 Y CA -0.413 57.658 58.100 -0.050 0.000 1.226 88 Y CB 0.232 38.664 38.460 -0.047 0.000 1.177 88 Y HN -0.091 nan 8.280 nan 0.000 0.527 89 Q N 1.924 121.793 119.800 0.116 0.000 2.509 89 Q HA 0.351 4.692 4.340 0.001 0.000 0.230 89 Q C -1.008 175.092 176.000 0.166 0.000 1.089 89 Q CA 0.005 55.885 55.803 0.128 0.000 0.901 89 Q CB -0.065 28.744 28.738 0.118 0.000 1.208 89 Q HN 0.370 nan 8.270 nan 0.000 0.529 90 L N 1.734 123.022 121.223 0.108 0.000 2.452 90 L HA 0.288 4.629 4.340 0.001 0.000 0.267 90 L C 0.881 177.883 176.870 0.220 0.000 1.188 90 L CA -0.299 54.603 54.840 0.103 0.000 0.821 90 L CB 0.687 42.716 42.059 -0.050 0.000 1.102 90 L HN 0.719 nan 8.230 nan 0.000 0.470 91 S N 1.573 117.348 115.700 0.125 0.000 2.640 91 S HA 0.574 5.044 4.470 0.001 0.000 0.262 91 S C 0.056 174.635 174.600 -0.035 0.000 1.232 91 S CA -0.653 57.428 58.200 -0.199 0.000 0.988 91 S CB 1.029 64.002 63.200 -0.379 0.000 1.034 91 S HN 0.696 nan 8.310 nan 0.000 0.569 92 A N 1.854 124.588 122.820 -0.142 0.000 2.388 92 A HA 0.563 4.883 4.320 0.001 0.000 0.257 92 A C -2.163 175.317 177.584 -0.174 0.000 1.095 92 A CA -1.754 50.245 52.037 -0.064 0.000 0.791 92 A CB -0.630 18.331 19.000 -0.064 0.000 1.029 92 A HN 0.736 nan 8.150 nan 0.000 0.489 93 P HA 0.094 nan 4.420 nan 0.000 0.271 93 P C 0.111 177.193 177.300 -0.363 0.000 1.216 93 P CA 0.108 62.870 63.100 -0.564 0.000 0.776 93 P CB 0.859 32.306 31.700 -0.422 0.000 0.881 94 S N 2.032 117.490 115.700 -0.403 0.000 2.603 94 S HA 0.118 4.589 4.470 0.001 0.000 0.268 94 S C 0.085 174.574 174.600 -0.186 0.000 1.317 94 S CA -0.664 57.384 58.200 -0.253 0.000 1.012 94 S CB 0.001 63.057 63.200 -0.239 0.000 0.926 94 S HN 0.354 nan 8.310 nan 0.000 0.539 95 D N 3.761 124.083 120.400 -0.129 0.000 2.531 95 D HA 0.132 4.773 4.640 0.001 0.000 0.239 95 D C -1.887 174.370 176.300 -0.071 0.000 1.144 95 D CA -0.423 53.526 54.000 -0.085 0.000 0.869 95 D CB 0.164 40.926 40.800 -0.063 0.000 1.160 95 D HN 0.491 nan 8.370 nan 0.000 0.484 96 P HA 0.007 nan 4.420 nan 0.000 0.264 96 P C -0.507 176.791 177.300 -0.004 0.000 1.193 96 P CA -0.336 62.748 63.100 -0.027 0.000 0.763 96 P CB 0.702 32.398 31.700 -0.007 0.000 0.810 97 L N 3.804 125.030 121.223 0.005 0.000 2.356 97 L HA 0.483 4.823 4.340 0.001 0.000 0.277 97 L C -0.873 176.010 176.870 0.022 0.000 0.996 97 L CA -0.429 54.416 54.840 0.009 0.000 0.822 97 L CB 1.497 43.542 42.059 -0.024 0.000 1.256 97 L HN 0.118 nan 8.230 nan 0.000 0.413 98 D N 5.765 126.190 120.400 0.042 0.000 2.232 98 D HA 0.448 5.089 4.640 0.001 0.000 0.242 98 D C -0.458 175.819 176.300 -0.039 0.000 1.093 98 D CA 0.146 54.174 54.000 0.047 0.000 0.845 98 D CB 1.425 42.355 40.800 0.218 0.000 1.124 98 D HN 0.246 nan 8.370 nan 0.000 0.467 99 I N 2.949 123.453 120.570 -0.110 0.000 2.362 99 I HA 0.287 4.457 4.170 0.001 0.000 0.289 99 I C 0.234 176.238 176.117 -0.188 0.000 0.994 99 I CA -1.011 60.172 61.300 -0.196 0.000 1.158 99 I CB 0.942 38.755 38.000 -0.312 0.000 1.315 99 I HN 0.116 nan 8.210 nan 0.000 0.451 100 V N 5.188 124.913 119.914 -0.314 0.000 3.019 100 V HA 0.721 4.841 4.120 0.001 0.000 0.317 100 V C -0.135 175.680 176.094 -0.466 0.000 1.094 100 V CA -0.935 61.087 62.300 -0.463 0.000 1.000 100 V CB 2.283 33.483 31.823 -1.038 0.000 1.060 100 V HN 0.517 nan 8.190 nan 0.000 0.443 101 I N 0.078 120.397 120.570 -0.419 0.000 2.498 101 I HA 0.781 4.952 4.170 0.001 0.000 0.301 101 I C 0.064 175.977 176.117 -0.341 0.000 0.984 101 I CA -0.294 60.829 61.300 -0.294 0.000 1.204 101 I CB 1.699 39.600 38.000 -0.165 0.000 1.362 101 I HN 0.623 nan 8.210 nan 0.000 0.471 102 T N 2.667 117.085 114.554 -0.225 0.000 2.924 102 T HA 0.623 4.974 4.350 0.001 0.000 0.291 102 T C 0.644 175.307 174.700 -0.061 0.000 1.045 102 T CA 0.182 62.209 62.100 -0.121 0.000 1.015 102 T CB 1.602 70.419 68.868 -0.084 0.000 1.103 102 T HN 1.202 nan 8.240 nan 0.000 0.496 103 G N 0.925 109.719 108.800 -0.009 0.000 2.137 103 G HA2 -0.198 3.763 3.960 0.001 0.000 0.237 103 G HA3 -0.198 3.763 3.960 0.001 0.000 0.237 103 G C 0.746 175.579 174.900 -0.111 0.000 1.002 103 G CA 0.289 45.376 45.100 -0.021 0.000 0.702 103 G HN 0.656 nan 8.290 nan 0.000 0.515 104 L N -1.793 119.244 121.223 -0.311 0.000 2.131 104 L HA 0.225 4.565 4.340 0.001 0.000 0.206 104 L C 1.404 178.041 176.870 -0.389 0.000 1.087 104 L CA 0.983 55.532 54.840 -0.484 0.000 0.767 104 L CB -0.235 41.289 42.059 -0.891 0.000 0.917 104 L HN 0.453 nan 8.230 nan 0.000 0.441 105 Y N -2.188 118.209 120.300 0.162 0.000 2.698 105 Y HA 0.473 5.024 4.550 0.001 0.000 0.332 105 Y C 0.064 176.070 175.900 0.176 0.000 1.119 105 Y CA -2.338 55.871 58.100 0.182 0.000 1.109 105 Y CB 0.026 38.641 38.460 0.260 0.000 1.308 105 Y HN -0.268 nan 8.280 nan 0.000 0.499 106 E N 2.055 122.483 120.200 0.380 0.000 2.568 106 E HA -0.003 4.348 4.350 0.001 0.000 0.262 106 E C -0.635 176.118 176.600 0.254 0.000 0.961 106 E CA -0.079 56.480 56.400 0.266 0.000 0.945 106 E CB 0.318 30.161 29.700 0.239 0.000 0.924 106 E HN 0.534 nan 8.360 nan 0.000 0.467 107 K N 5.234 125.723 120.400 0.149 0.000 2.295 107 K HA 0.344 4.664 4.320 0.001 0.000 0.270 107 K C -2.155 174.498 176.600 0.088 0.000 1.011 107 K CA -1.320 55.016 56.287 0.081 0.000 0.953 107 K CB 0.677 33.199 32.500 0.038 0.000 0.956 107 K HN 0.288 nan 8.250 nan 0.000 0.477 108 P HA 0.142 nan 4.420 nan 0.000 0.310 108 P C -0.901 176.414 177.300 0.025 0.000 1.309 108 P CA -0.839 62.308 63.100 0.078 0.000 0.769 108 P CB 0.942 32.697 31.700 0.090 0.000 1.327 109 S N -0.072 115.642 115.700 0.024 0.000 2.456 109 S HA 0.395 4.865 4.470 0.001 0.000 0.316 109 S C -0.338 174.226 174.600 -0.060 0.000 1.089 109 S CA -0.333 57.860 58.200 -0.012 0.000 1.101 109 S CB 0.074 63.281 63.200 0.012 0.000 0.995 109 S HN 0.338 nan 8.310 nan 0.000 0.468 110 L N 4.931 126.108 121.223 -0.077 0.000 2.321 110 L HA 0.502 4.842 4.340 0.001 0.000 0.272 110 L C 0.162 176.979 176.870 -0.088 0.000 1.050 110 L CA -0.021 54.756 54.840 -0.105 0.000 0.893 110 L CB 0.493 42.476 42.059 -0.127 0.000 1.272 110 L HN 0.614 nan 8.230 nan 0.000 0.435 111 S N 3.964 119.614 115.700 -0.083 0.000 2.616 111 S HA 0.914 5.385 4.470 0.001 0.000 0.277 111 S C 0.115 174.662 174.600 -0.089 0.000 1.234 111 S CA -0.101 58.056 58.200 -0.071 0.000 1.028 111 S CB 1.451 64.618 63.200 -0.055 0.000 0.988 111 S HN 0.900 nan 8.310 nan 0.000 0.522 112 A N 1.559 124.329 122.820 -0.082 0.000 2.269 112 A HA 0.835 5.155 4.320 0.001 0.000 0.327 112 A C -0.319 177.219 177.584 -0.077 0.000 1.112 112 A CA -0.770 51.207 52.037 -0.099 0.000 0.865 112 A CB 1.158 20.100 19.000 -0.096 0.000 1.227 112 A HN 0.971 nan 8.150 nan 0.000 0.498 113 Q N -0.110 119.642 119.800 -0.081 0.000 2.599 113 Q HA 0.263 4.603 4.340 0.001 0.000 0.248 113 Q C -2.556 173.408 176.000 -0.061 0.000 0.964 113 Q CA -1.168 54.598 55.803 -0.062 0.000 1.011 113 Q CB 1.830 30.533 28.738 -0.058 0.000 1.592 113 Q HN 0.367 nan 8.270 nan 0.000 0.443 114 P HA -0.160 nan 4.420 nan 0.000 0.214 114 P C 0.078 177.355 177.300 -0.037 0.000 1.164 114 P CA 2.097 65.175 63.100 -0.036 0.000 0.942 114 P CB 0.158 31.840 31.700 -0.029 0.000 0.791 115 G N -3.527 105.250 108.800 -0.038 0.000 2.827 115 G HA2 0.427 4.388 3.960 0.001 0.000 0.296 115 G HA3 0.427 4.388 3.960 0.001 0.000 0.296 115 G C -2.708 172.167 174.900 -0.042 0.000 1.362 115 G CA -0.663 44.415 45.100 -0.036 0.000 0.809 115 G HN -0.142 nan 8.290 nan 0.000 0.522 116 P HA 0.198 nan 4.420 nan 0.000 0.258 116 P C 0.092 177.381 177.300 -0.018 0.000 1.416 116 P CA 0.343 63.422 63.100 -0.034 0.000 0.927 116 P CB 0.504 32.186 31.700 -0.030 0.000 1.444 117 T N -1.980 112.564 114.554 -0.016 0.000 3.460 117 T HA 0.151 4.502 4.350 0.001 0.000 0.304 117 T C 0.641 175.337 174.700 -0.007 0.000 0.991 117 T CA -0.304 61.791 62.100 -0.008 0.000 0.975 117 T CB -0.248 68.615 68.868 -0.007 0.000 1.196 117 T HN -0.031 nan 8.240 nan 0.000 0.490 118 V N 0.686 120.594 119.914 -0.011 0.000 3.393 118 V HA 0.173 4.293 4.120 0.001 0.000 0.296 118 V C 0.433 176.527 176.094 0.000 0.000 1.204 118 V CA -0.430 61.865 62.300 -0.009 0.000 1.323 118 V CB 0.106 31.920 31.823 -0.014 0.000 1.017 118 V HN 0.370 nan 8.190 nan 0.000 0.511 119 L N 2.022 123.246 121.223 0.001 0.000 2.416 119 L HA 0.654 4.995 4.340 0.001 0.000 0.262 119 L C 0.987 177.864 176.870 0.012 0.000 1.093 119 L CA -0.388 54.456 54.840 0.006 0.000 0.801 119 L CB 1.025 43.087 42.059 0.004 0.000 1.191 119 L HN 1.027 nan 8.230 nan 0.000 0.459 120 A N 0.909 123.740 122.820 0.019 0.000 2.566 120 A HA 0.383 4.704 4.320 0.001 0.000 0.245 120 A C 1.113 178.707 177.584 0.017 0.000 1.056 120 A CA 0.902 52.955 52.037 0.026 0.000 0.757 120 A CB -0.457 18.562 19.000 0.033 0.000 0.979 120 A HN 1.113 nan 8.150 nan 0.000 0.508 121 G N 1.647 110.456 108.800 0.015 0.000 2.349 121 G HA2 -0.196 3.765 3.960 0.001 0.000 0.213 121 G HA3 -0.196 3.765 3.960 0.001 0.000 0.213 121 G C 0.243 175.145 174.900 0.003 0.000 1.044 121 G CA 0.264 45.369 45.100 0.008 0.000 0.633 121 G HN 0.868 nan 8.290 nan 0.000 0.506 122 E N 1.610 121.810 120.200 0.001 0.000 2.384 122 E HA 0.466 4.816 4.350 0.001 0.000 0.266 122 E C 0.110 176.704 176.600 -0.010 0.000 1.012 122 E CA 0.179 56.576 56.400 -0.005 0.000 0.901 122 E CB 0.542 30.237 29.700 -0.008 0.000 0.967 122 E HN 0.289 nan 8.360 nan 0.000 0.435 123 S N 1.616 117.307 115.700 -0.015 0.000 2.565 123 S HA 0.278 4.749 4.470 0.001 0.000 0.274 123 S C -0.337 174.243 174.600 -0.033 0.000 1.309 123 S CA -0.810 57.377 58.200 -0.021 0.000 1.043 123 S CB 1.209 64.398 63.200 -0.020 0.000 0.939 123 S HN 0.245 nan 8.310 nan 0.000 0.504 124 V N 2.145 122.031 119.914 -0.047 0.000 2.864 124 V HA 0.587 4.708 4.120 0.001 0.000 0.314 124 V C -0.112 175.930 176.094 -0.088 0.000 1.073 124 V CA -0.653 61.603 62.300 -0.073 0.000 0.956 124 V CB 2.309 34.072 31.823 -0.099 0.000 1.023 124 V HN 0.896 nan 8.190 nan 0.000 0.435 125 T N 4.561 119.056 114.554 -0.098 0.000 3.077 125 T HA 0.447 4.798 4.350 0.001 0.000 0.359 125 T C -0.387 174.246 174.700 -0.113 0.000 1.108 125 T CA -0.264 61.777 62.100 -0.099 0.000 1.170 125 T CB 0.205 69.022 68.868 -0.085 0.000 1.045 125 T HN 0.342 nan 8.240 nan 0.000 0.505 126 L N 2.242 123.377 121.223 -0.146 0.000 2.456 126 L HA 0.506 4.847 4.340 0.001 0.000 0.272 126 L C 0.647 177.483 176.870 -0.057 0.000 1.189 126 L CA -0.041 54.700 54.840 -0.165 0.000 0.846 126 L CB 0.919 42.800 42.059 -0.296 0.000 1.111 126 L HN 0.509 nan 8.230 nan 0.000 0.475 127 S N 2.285 117.944 115.700 -0.068 0.000 2.706 127 S HA 0.468 4.938 4.470 0.001 0.000 0.270 127 S C -0.564 173.978 174.600 -0.097 0.000 1.163 127 S CA -0.910 57.263 58.200 -0.045 0.000 1.042 127 S CB 0.487 63.642 63.200 -0.075 0.000 1.079 127 S HN 0.738 nan 8.310 nan 0.000 0.474 128 c N 2.974 121.487 118.600 -0.145 0.000 2.486 128 c HA 1.062 5.632 4.570 0.001 0.000 0.348 128 c C 0.359 174.203 174.090 -0.408 0.000 1.203 128 c CA -0.373 55.811 56.329 -0.242 0.000 1.911 128 c CB 0.600 42.963 42.510 -0.244 0.000 2.340 128 c HN 1.025 nan 8.230 nan 0.000 0.511 129 S N 0.031 115.585 115.700 -0.242 0.000 2.727 129 S HA 0.870 5.341 4.470 0.001 0.000 0.278 129 S C -0.884 173.834 174.600 0.196 0.000 1.186 129 S CA -0.236 57.917 58.200 -0.079 0.000 0.836 129 S CB 1.206 64.417 63.200 0.020 0.000 1.186 129 S HN 1.961 nan 8.310 nan 0.000 0.499 130 S N -1.231 114.686 115.700 0.362 0.000 2.587 130 S HA 0.565 5.035 4.470 0.001 0.000 0.269 130 S C -0.176 174.621 174.600 0.328 0.000 1.154 130 S CA -0.563 57.854 58.200 0.362 0.000 0.824 130 S CB 1.848 65.387 63.200 0.566 0.000 1.118 130 S HN 0.858 nan 8.310 nan 0.000 0.462 131 R N 1.230 121.862 120.500 0.220 0.000 2.200 131 R HA 0.343 4.683 4.340 0.001 0.000 0.208 131 R C 0.479 176.832 176.300 0.089 0.000 1.033 131 R CA 0.875 57.098 56.100 0.204 0.000 1.000 131 R CB -0.209 30.170 30.300 0.131 0.000 0.906 131 R HN 0.542 nan 8.270 nan 0.000 0.462 132 S N -0.281 115.359 115.700 -0.100 0.000 2.593 132 S HA 0.051 4.522 4.470 0.001 0.000 0.269 132 S C 0.276 174.289 174.600 -0.978 0.000 1.334 132 S CA -0.062 57.865 58.200 -0.455 0.000 1.015 132 S CB 1.501 64.271 63.200 -0.716 0.000 0.912 132 S HN 0.396 nan 8.310 nan 0.000 0.541 133 S N 0.734 115.851 115.700 -0.972 0.000 2.994 133 S HA 0.198 4.668 4.470 0.001 0.000 0.247 133 S C -0.536 173.746 174.600 -0.530 0.000 1.323 133 S CA -0.552 56.878 58.200 -1.284 0.000 1.246 133 S CB -0.923 61.984 63.200 -0.488 0.000 0.994 133 S HN 0.500 nan 8.310 nan 0.000 0.484 134 Y N 2.084 122.086 120.300 -0.498 0.000 2.620 134 Y HA 0.101 4.652 4.550 0.001 0.000 0.330 134 Y C 1.187 176.925 175.900 -0.270 0.000 1.186 134 Y CA -0.441 57.322 58.100 -0.563 0.000 1.467 134 Y CB 0.325 38.264 38.460 -0.869 0.000 1.262 134 Y HN 0.365 nan 8.280 nan 0.000 0.550 135 D N 1.656 122.051 120.400 -0.009 0.000 2.346 135 D HA 0.050 4.690 4.640 0.001 0.000 0.206 135 D C 0.351 176.665 176.300 0.022 0.000 1.001 135 D CA 0.927 54.972 54.000 0.076 0.000 0.871 135 D CB 0.395 41.269 40.800 0.123 0.000 0.943 135 D HN 0.348 nan 8.370 nan 0.000 0.518 136 M N -0.299 119.236 119.600 -0.108 0.000 2.618 136 M HA 0.359 4.839 4.480 0.001 0.000 0.281 136 M C -1.530 174.638 176.300 -0.220 0.000 1.267 136 M CA -0.674 54.596 55.300 -0.050 0.000 0.845 136 M CB 2.036 34.659 32.600 0.040 0.000 1.732 136 M HN -0.240 nan 8.290 nan 0.000 0.461 137 Y N 0.215 120.630 120.300 0.191 0.000 2.401 137 Y HA 0.419 4.970 4.550 0.001 0.000 0.330 137 Y C -0.537 175.565 175.900 0.336 0.000 1.071 137 Y CA -0.523 57.744 58.100 0.279 0.000 1.049 137 Y CB 1.560 40.224 38.460 0.340 0.000 1.239 137 Y HN 0.536 nan 8.280 nan 0.000 0.437 138 H N 4.032 123.135 119.070 0.055 0.000 2.481 138 H HA 0.441 4.998 4.556 0.001 0.000 0.333 138 H C -1.293 173.973 175.328 -0.103 0.000 1.066 138 H CA -1.063 54.965 56.048 -0.034 0.000 1.209 138 H CB 2.806 32.330 29.762 -0.398 0.000 1.445 138 H HN 0.435 nan 8.280 nan 0.000 0.488 139 L N 2.686 123.824 121.223 -0.143 0.000 2.265 139 L HA 0.252 4.593 4.340 0.001 0.000 0.289 139 L C -0.319 176.557 176.870 0.009 0.000 1.033 139 L CA -0.115 54.549 54.840 -0.294 0.000 0.814 139 L CB 1.291 42.904 42.059 -0.744 0.000 1.203 139 L HN 0.431 nan 8.230 nan 0.000 0.423 140 S N 5.244 120.984 115.700 0.068 0.000 2.520 140 S HA 0.419 4.889 4.470 0.001 0.000 0.324 140 S C -0.237 174.351 174.600 -0.021 0.000 1.069 140 S CA -0.583 57.687 58.200 0.118 0.000 1.121 140 S CB 0.478 63.850 63.200 0.286 0.000 0.971 140 S HN 0.559 nan 8.310 nan 0.000 0.463 141 R N 2.896 123.332 120.500 -0.107 0.000 2.248 141 R HA 0.090 4.431 4.340 0.001 0.000 0.337 141 R C -0.178 175.950 176.300 -0.287 0.000 1.085 141 R CA -0.360 55.478 56.100 -0.436 0.000 0.934 141 R CB 0.115 30.113 30.300 -0.503 0.000 1.034 141 R HN 0.567 nan 8.270 nan 0.000 0.465 142 E N 3.662 123.701 120.200 -0.268 0.000 3.580 142 E HA -0.234 4.116 4.350 0.001 0.000 0.260 142 E C 1.097 177.622 176.600 -0.125 0.000 0.828 142 E CA 1.823 58.130 56.400 -0.154 0.000 0.984 142 E CB -0.623 28.986 29.700 -0.151 0.000 0.826 142 E HN 0.891 nan 8.360 nan 0.000 0.555 143 G N 3.668 112.418 108.800 -0.084 0.000 2.562 143 G HA2 -0.454 3.506 3.960 0.001 0.000 0.241 143 G HA3 -0.454 3.506 3.960 0.001 0.000 0.241 143 G C 0.283 175.124 174.900 -0.098 0.000 1.120 143 G CA 0.291 45.342 45.100 -0.082 0.000 0.673 143 G HN 0.688 nan 8.290 nan 0.000 0.519 144 E N 1.954 122.091 120.200 -0.104 0.000 2.900 144 E HA 0.145 4.496 4.350 0.001 0.000 0.259 144 E C 1.859 178.399 176.600 -0.100 0.000 0.918 144 E CA 1.081 57.428 56.400 -0.088 0.000 0.960 144 E CB 0.126 29.771 29.700 -0.092 0.000 0.908 144 E HN 1.326 nan 8.360 nan 0.000 0.511 145 A N 5.381 128.129 122.820 -0.121 0.000 2.262 145 A HA -0.312 4.009 4.320 0.001 0.000 0.280 145 A C 0.483 177.741 177.584 -0.544 0.000 3.215 145 A CA 2.583 54.461 52.037 -0.267 0.000 1.023 145 A CB -0.992 18.005 19.000 -0.006 0.000 0.585 145 A HN 0.902 nan 8.150 nan 0.000 0.462 146 H N -2.645 116.455 119.070 0.050 0.000 3.024 146 H HA 0.704 5.260 4.556 0.001 0.000 0.305 146 H C -0.439 174.948 175.328 0.098 0.000 1.506 146 H CA -0.633 55.461 56.048 0.076 0.000 1.324 146 H CB 0.464 30.275 29.762 0.081 0.000 1.925 146 H HN 0.479 nan 8.280 nan 0.000 0.661 147 E N 0.328 120.703 120.200 0.292 0.000 2.267 147 E HA 0.480 4.831 4.350 0.001 0.000 0.258 147 E C -0.641 176.090 176.600 0.218 0.000 1.074 147 E CA -0.811 55.734 56.400 0.242 0.000 0.915 147 E CB 1.140 31.025 29.700 0.308 0.000 1.186 147 E HN 0.299 nan 8.360 nan 0.000 0.439 148 R N 0.615 121.237 120.500 0.203 0.000 2.538 148 R HA 0.371 4.711 4.340 0.001 0.000 0.292 148 R C -0.866 175.614 176.300 0.299 0.000 1.008 148 R CA -0.695 55.552 56.100 0.245 0.000 0.896 148 R CB 1.054 31.529 30.300 0.292 0.000 1.187 148 R HN 0.627 nan 8.270 nan 0.000 0.440 149 R N 2.242 122.870 120.500 0.214 0.000 2.608 149 R HA 0.665 5.005 4.340 0.001 0.000 0.255 149 R C -1.117 175.380 176.300 0.328 0.000 1.086 149 R CA -0.415 55.728 56.100 0.072 0.000 1.125 149 R CB 0.870 31.052 30.300 -0.196 0.000 1.193 149 R HN 0.339 nan 8.270 nan 0.000 0.553 150 F N -0.950 118.979 119.950 -0.035 0.000 2.680 150 F HA 0.247 4.774 4.527 0.001 0.000 0.315 150 F C -1.229 174.555 175.800 -0.026 0.000 1.099 150 F CA -0.400 57.529 58.000 -0.118 0.000 1.033 150 F CB 2.479 41.181 39.000 -0.497 0.000 1.285 150 F HN 0.663 nan 8.300 nan 0.000 0.457 151 S N 3.271 118.778 115.700 -0.322 0.000 2.505 151 S HA 0.667 5.138 4.470 0.001 0.000 0.276 151 S C 0.150 174.802 174.600 0.087 0.000 1.274 151 S CA -0.136 58.000 58.200 -0.107 0.000 1.053 151 S CB 0.891 63.975 63.200 -0.193 0.000 0.919 151 S HN 0.783 nan 8.310 nan 0.000 0.490 152 A N 2.796 125.758 122.820 0.236 0.000 2.406 152 A HA 0.539 4.860 4.320 0.001 0.000 0.243 152 A C 0.848 178.578 177.584 0.244 0.000 1.082 152 A CA -0.127 52.138 52.037 0.380 0.000 0.786 152 A CB 0.037 19.340 19.000 0.504 0.000 1.029 152 A HN 0.922 nan 8.150 nan 0.000 0.495 153 G N 1.486 110.428 108.800 0.236 0.000 3.818 153 G HA2 0.527 4.487 3.960 0.001 0.000 0.338 153 G HA3 0.527 4.487 3.960 0.001 0.000 0.338 153 G C -2.765 172.179 174.900 0.074 0.000 1.318 153 G CA -1.140 44.032 45.100 0.119 0.000 1.242 153 G HN 0.491 nan 8.290 nan 0.000 0.493 154 P HA 0.122 nan 4.420 nan 0.000 0.262 154 P C -0.310 176.682 177.300 -0.512 0.000 1.182 154 P CA 0.245 63.231 63.100 -0.190 0.000 0.761 154 P CB 0.436 32.219 31.700 0.139 0.000 0.795 155 K N 1.063 120.775 120.400 -1.146 0.000 7.156 155 K HA -0.107 4.214 4.320 0.001 0.000 0.723 155 K C 0.528 176.935 176.600 -0.322 0.000 2.501 155 K CA 1.254 57.137 56.287 -0.673 0.000 1.807 155 K CB -1.673 30.593 32.500 -0.390 0.000 1.947 155 K HN 0.304 nan 8.250 nan 0.000 0.300 156 V N -2.533 117.245 119.914 -0.226 0.000 3.062 156 V HA 0.210 4.330 4.120 0.001 0.000 0.231 156 V C 0.154 176.206 176.094 -0.071 0.000 1.632 156 V CA 0.321 62.551 62.300 -0.116 0.000 1.115 156 V CB 0.652 32.423 31.823 -0.085 0.000 1.041 156 V HN 0.675 nan 8.190 nan 0.000 0.443 157 N N 0.625 119.289 118.700 -0.059 0.000 2.330 157 N HA 0.389 5.130 4.740 0.001 0.000 0.249 157 N C 1.055 176.568 175.510 0.004 0.000 1.413 157 N CA 0.852 53.891 53.050 -0.019 0.000 0.817 157 N CB 1.491 39.977 38.487 -0.002 0.000 1.362 157 N HN 1.009 nan 8.380 nan 0.000 0.499 158 G N 1.015 109.803 108.800 -0.020 0.000 2.317 158 G HA2 -0.342 3.619 3.960 0.001 0.000 0.227 158 G HA3 -0.342 3.619 3.960 0.001 0.000 0.227 158 G C 0.444 175.437 174.900 0.155 0.000 1.042 158 G CA 0.465 45.598 45.100 0.055 0.000 0.623 158 G HN 0.545 nan 8.290 nan 0.000 0.509 159 T N -0.733 113.894 114.554 0.121 0.000 2.828 159 T HA 0.638 4.989 4.350 0.001 0.000 0.290 159 T C -0.382 174.460 174.700 0.238 0.000 1.019 159 T CA -0.035 62.239 62.100 0.290 0.000 1.031 159 T CB 1.410 70.382 68.868 0.174 0.000 1.001 159 T HN 0.630 nan 8.240 nan 0.000 0.531 160 F N 1.255 121.304 119.950 0.164 0.000 2.745 160 F HA 0.414 4.942 4.527 0.001 0.000 0.343 160 F C 0.085 176.040 175.800 0.257 0.000 1.196 160 F CA -0.978 57.153 58.000 0.219 0.000 1.021 160 F CB 1.548 40.719 39.000 0.285 0.000 1.297 160 F HN 0.867 nan 8.300 nan 0.000 0.486 161 Q N 1.929 121.882 119.800 0.254 0.000 2.495 161 Q HA 1.003 5.343 4.340 0.001 0.000 0.283 161 Q C -1.627 174.388 176.000 0.025 0.000 1.097 161 Q CA -1.413 54.390 55.803 0.000 0.000 0.836 161 Q CB 2.982 31.687 28.738 -0.055 0.000 1.426 161 Q HN 0.645 nan 8.270 nan 0.000 0.459 162 A N 1.197 123.933 122.820 -0.139 0.000 2.488 162 A HA 0.560 4.881 4.320 0.001 0.000 0.298 162 A C -1.865 175.565 177.584 -0.256 0.000 1.044 162 A CA -0.803 51.205 52.037 -0.047 0.000 0.693 162 A CB 1.662 20.751 19.000 0.149 0.000 1.272 162 A HN 0.794 nan 8.150 nan 0.000 0.402 163 D N 0.723 120.874 120.400 -0.415 0.000 2.168 163 D HA 0.588 5.229 4.640 0.001 0.000 0.246 163 D C -1.197 174.618 176.300 -0.808 0.000 1.050 163 D CA 0.217 53.984 54.000 -0.388 0.000 0.857 163 D CB 1.056 41.716 40.800 -0.233 0.000 1.169 163 D HN 0.292 nan 8.370 nan 0.000 0.453 164 F N 1.991 121.669 119.950 -0.452 0.000 2.359 164 F HA 0.330 4.858 4.527 0.001 0.000 0.369 164 F C -2.184 173.446 175.800 -0.284 0.000 1.084 164 F CA -2.548 55.186 58.000 -0.444 0.000 1.096 164 F CB 1.566 40.377 39.000 -0.315 0.000 1.335 164 F HN 0.068 nan 8.300 nan 0.000 0.457 165 P HA 0.155 nan 4.420 nan 0.000 0.273 165 P C 0.624 177.906 177.300 -0.031 0.000 1.319 165 P CA 0.193 63.246 63.100 -0.078 0.000 0.885 165 P CB 0.433 32.086 31.700 -0.078 0.000 1.015 166 L N 2.146 123.347 121.223 -0.038 0.000 2.465 166 L HA 0.123 4.463 4.340 0.001 0.000 0.224 166 L C 1.487 178.356 176.870 -0.003 0.000 1.145 166 L CA 0.713 55.544 54.840 -0.016 0.000 0.834 166 L CB -1.005 41.011 42.059 -0.071 0.000 0.944 166 L HN 0.564 nan 8.230 nan 0.000 0.451 167 G N 0.205 108.996 108.800 -0.015 0.000 2.632 167 G HA2 -0.211 3.750 3.960 0.001 0.000 0.224 167 G HA3 -0.211 3.750 3.960 0.001 0.000 0.224 167 G C -2.644 172.251 174.900 -0.009 0.000 1.341 167 G CA -0.554 44.541 45.100 -0.007 0.000 0.880 167 G HN 0.072 nan 8.290 nan 0.000 0.566 168 P HA 0.441 nan 4.420 nan 0.000 0.271 168 P C 0.168 177.472 177.300 0.005 0.000 1.220 168 P CA 0.857 63.956 63.100 -0.002 0.000 0.768 168 P CB 0.786 32.486 31.700 0.000 0.000 0.848 169 A N 3.784 126.608 122.820 0.008 0.000 2.507 169 A HA 0.144 4.465 4.320 0.001 0.000 0.281 169 A C 1.646 179.254 177.584 0.041 0.000 1.154 169 A CA 0.388 52.440 52.037 0.025 0.000 0.828 169 A CB -0.960 18.054 19.000 0.023 0.000 1.069 169 A HN 0.682 nan 8.150 nan 0.000 0.522 170 T N 1.874 116.455 114.554 0.044 0.000 2.688 170 T HA 0.013 4.363 4.350 0.001 0.000 0.237 170 T C 0.863 175.631 174.700 0.114 0.000 1.120 170 T CA 1.276 63.386 62.100 0.016 0.000 1.469 170 T CB -0.412 68.432 68.868 -0.040 0.000 1.032 170 T HN 0.727 nan 8.240 nan 0.000 0.405 171 H N -0.362 118.733 119.070 0.041 0.000 2.676 171 H HA 0.578 5.134 4.556 0.001 0.000 0.352 171 H C 0.945 176.306 175.328 0.056 0.000 1.193 171 H CA -1.178 54.890 56.048 0.035 0.000 1.243 171 H CB 1.484 31.259 29.762 0.022 0.000 1.751 171 H HN 0.639 nan 8.280 nan 0.000 0.567 172 G N -0.852 108.036 108.800 0.145 0.000 2.529 172 G HA2 0.448 4.409 3.960 0.001 0.000 0.277 172 G HA3 0.448 4.409 3.960 0.001 0.000 0.277 172 G C -0.276 174.700 174.900 0.128 0.000 1.383 172 G CA 0.322 45.486 45.100 0.107 0.000 1.050 172 G HN 0.822 nan 8.290 nan 0.000 0.526 173 G N -3.230 105.638 108.800 0.113 0.000 2.340 173 G HA2 0.481 4.441 3.960 0.001 0.000 0.300 173 G HA3 0.481 4.441 3.960 0.001 0.000 0.300 173 G C -1.046 173.870 174.900 0.028 0.000 1.488 173 G CA -0.319 44.788 45.100 0.012 0.000 0.878 173 G HN 0.813 nan 8.290 nan 0.000 0.618 174 T N 1.149 115.604 114.554 -0.165 0.000 2.772 174 T HA 0.643 4.993 4.350 0.001 0.000 0.288 174 T C -1.146 173.418 174.700 -0.226 0.000 0.994 174 T CA -0.141 61.915 62.100 -0.074 0.000 0.951 174 T CB 0.774 69.600 68.868 -0.071 0.000 0.933 174 T HN 0.390 nan 8.240 nan 0.000 0.447 175 Y N 1.487 121.742 120.300 -0.076 0.000 2.468 175 Y HA 0.684 5.234 4.550 0.001 0.000 0.342 175 Y C 0.816 176.624 175.900 -0.154 0.000 1.021 175 Y CA -1.335 56.699 58.100 -0.110 0.000 1.079 175 Y CB 1.453 39.833 38.460 -0.134 0.000 1.226 175 Y HN 0.313 nan 8.280 nan 0.000 0.460 176 R N 0.783 121.243 120.500 -0.067 0.000 2.888 176 R HA 0.753 5.094 4.340 0.001 0.000 0.266 176 R C -1.486 174.576 176.300 -0.396 0.000 1.020 176 R CA -0.802 55.146 56.100 -0.252 0.000 0.963 176 R CB 2.388 32.497 30.300 -0.318 0.000 1.197 176 R HN 0.830 nan 8.270 nan 0.000 0.481 177 c N 1.812 120.069 118.600 -0.572 0.000 2.626 177 c HA 0.808 5.378 4.570 0.001 0.000 0.310 177 c C -1.451 172.216 174.090 -0.705 0.000 1.191 177 c CA -0.633 55.393 56.329 -0.505 0.000 1.517 177 c CB 0.392 42.732 42.510 -0.283 0.000 2.102 177 c HN 0.719 nan 8.230 nan 0.000 0.479 178 F N 2.882 122.732 119.950 -0.166 0.000 2.577 178 F HA 0.741 5.269 4.527 0.001 0.000 0.318 178 F C 0.735 176.245 175.800 -0.482 0.000 1.065 178 F CA -0.178 57.615 58.000 -0.345 0.000 0.929 178 F CB 2.260 40.913 39.000 -0.578 0.000 1.237 178 F HN 0.894 nan 8.300 nan 0.000 0.468 179 G N 0.192 108.630 108.800 -0.603 0.000 2.482 179 G HA2 0.645 4.605 3.960 0.001 0.000 0.317 179 G HA3 0.645 4.605 3.960 0.001 0.000 0.317 179 G C -1.365 173.017 174.900 -0.863 0.000 1.241 179 G CA -0.694 43.676 45.100 -1.216 0.000 0.967 179 G HN 0.834 nan 8.290 nan 0.000 0.482 180 S N -0.347 114.997 115.700 -0.593 0.000 2.625 180 S HA 0.815 5.285 4.470 0.001 0.000 0.271 180 S C -1.412 172.976 174.600 -0.352 0.000 1.161 180 S CA -0.857 57.163 58.200 -0.300 0.000 0.820 180 S CB 1.430 64.552 63.200 -0.130 0.000 1.137 180 S HN 0.376 nan 8.310 nan 0.000 0.470 181 F N 1.038 121.061 119.950 0.122 0.000 2.497 181 F HA 0.643 5.170 4.527 0.001 0.000 0.331 181 F C 2.007 177.828 175.800 0.035 0.000 1.060 181 F CA -1.369 56.647 58.000 0.027 0.000 0.989 181 F CB 0.900 39.873 39.000 -0.045 0.000 1.245 181 F HN 0.472 nan 8.300 nan 0.000 0.486 182 R N 0.668 121.299 120.500 0.219 0.000 2.070 182 R HA -0.135 4.205 4.340 0.001 0.000 0.233 182 R C 1.250 177.614 176.300 0.107 0.000 1.137 182 R CA 1.889 58.059 56.100 0.117 0.000 0.945 182 R CB -0.933 29.416 30.300 0.083 0.000 0.845 182 R HN 0.730 nan 8.270 nan 0.000 0.430 183 D N 0.982 121.452 120.400 0.116 0.000 2.723 183 D HA -0.197 4.443 4.640 0.001 0.000 0.208 183 D C 0.545 176.903 176.300 0.097 0.000 1.050 183 D CA 2.234 56.286 54.000 0.087 0.000 0.893 183 D CB -0.354 40.489 40.800 0.071 0.000 1.062 183 D HN 0.347 nan 8.370 nan 0.000 0.478 184 S N -1.140 114.646 115.700 0.144 0.000 2.406 184 S HA 0.478 4.948 4.470 0.001 0.000 0.224 184 S C -2.403 172.230 174.600 0.056 0.000 1.426 184 S CA -1.359 56.912 58.200 0.118 0.000 1.179 184 S CB 1.978 65.289 63.200 0.185 0.000 1.042 184 S HN -0.128 nan 8.310 nan 0.000 0.479 185 P HA -0.121 nan 4.420 nan 0.000 0.222 185 P C 0.030 177.145 177.300 -0.307 0.000 1.142 185 P CA 1.147 64.097 63.100 -0.249 0.000 0.788 185 P CB -0.202 31.212 31.700 -0.477 0.000 0.767 186 Y N -1.301 119.083 120.300 0.140 0.000 2.449 186 Y HA 0.212 4.762 4.550 0.001 0.000 0.254 186 Y C 0.721 176.519 175.900 -0.170 0.000 1.140 186 Y CA -0.342 57.722 58.100 -0.060 0.000 1.272 186 Y CB -0.384 38.044 38.460 -0.054 0.000 1.114 186 Y HN -0.041 nan 8.280 nan 0.000 0.525 187 E N 0.470 120.743 120.200 0.122 0.000 2.081 187 E HA 0.152 4.503 4.350 0.001 0.000 0.276 187 E C -1.122 175.677 176.600 0.331 0.000 0.950 187 E CA -0.497 55.983 56.400 0.133 0.000 0.776 187 E CB 0.743 30.589 29.700 0.242 0.000 1.094 187 E HN 0.102 nan 8.360 nan 0.000 0.402 188 W N 1.123 122.325 121.300 -0.165 0.000 2.736 188 W HA 0.311 4.971 4.660 0.001 0.000 0.355 188 W C 0.689 177.021 176.519 -0.312 0.000 1.102 188 W CA -1.275 55.938 57.345 -0.219 0.000 1.164 188 W CB 0.840 30.076 29.460 -0.374 0.000 1.422 188 W HN 0.385 nan 8.180 nan 0.000 0.572 189 S N 0.975 116.740 115.700 0.107 0.000 2.671 189 S HA 0.369 4.840 4.470 0.001 0.000 0.272 189 S C 0.300 174.994 174.600 0.156 0.000 1.174 189 S CA -0.679 57.556 58.200 0.059 0.000 1.004 189 S CB 0.508 63.837 63.200 0.214 0.000 1.077 189 S HN 0.416 nan 8.310 nan 0.000 0.553 190 N N 0.708 119.486 118.700 0.130 0.000 2.297 190 N HA 0.060 4.800 4.740 0.001 0.000 0.232 190 N C -0.313 175.300 175.510 0.172 0.000 1.311 190 N CA 0.210 53.349 53.050 0.149 0.000 0.897 190 N CB 0.439 38.983 38.487 0.094 0.000 1.137 190 N HN 0.621 nan 8.380 nan 0.000 0.449 191 S N 0.019 115.790 115.700 0.119 0.000 2.475 191 S HA 0.149 4.619 4.470 0.001 0.000 0.281 191 S C 0.297 174.788 174.600 -0.181 0.000 1.198 191 S CA -0.848 57.259 58.200 -0.155 0.000 1.063 191 S CB 0.106 63.271 63.200 -0.059 0.000 0.972 191 S HN 0.546 nan 8.310 nan 0.000 0.486 192 S N 4.532 120.061 115.700 -0.286 0.000 2.559 192 S HA 0.053 4.524 4.470 0.001 0.000 0.282 192 S C -0.265 174.254 174.600 -0.134 0.000 1.336 192 S CA -0.454 57.644 58.200 -0.170 0.000 1.037 192 S CB 0.128 63.212 63.200 -0.193 0.000 0.853 192 S HN 0.704 nan 8.310 nan 0.000 0.523 193 D N 3.619 123.973 120.400 -0.076 0.000 2.455 193 D HA 0.203 4.844 4.640 0.001 0.000 0.241 193 D C -1.881 174.380 176.300 -0.064 0.000 1.138 193 D CA -0.894 53.073 54.000 -0.054 0.000 0.877 193 D CB 0.158 40.939 40.800 -0.031 0.000 1.187 193 D HN 0.484 nan 8.370 nan 0.000 0.451 194 P HA 0.003 nan 4.420 nan 0.000 0.264 194 P C -0.476 176.814 177.300 -0.017 0.000 1.193 194 P CA -0.023 63.054 63.100 -0.038 0.000 0.763 194 P CB 0.656 32.339 31.700 -0.029 0.000 0.810 195 L N 4.609 125.837 121.223 0.008 0.000 2.298 195 L HA 0.320 4.661 4.340 0.001 0.000 0.284 195 L C -0.558 176.360 176.870 0.081 0.000 1.013 195 L CA -1.079 53.777 54.840 0.027 0.000 0.824 195 L CB 0.970 43.032 42.059 0.005 0.000 1.221 195 L HN 0.174 nan 8.230 nan 0.000 0.418 196 L N 6.549 127.800 121.223 0.047 0.000 2.268 196 L HA 0.302 4.643 4.340 0.001 0.000 0.289 196 L C -0.168 176.741 176.870 0.064 0.000 1.064 196 L CA -0.067 54.807 54.840 0.058 0.000 0.824 196 L CB 1.276 43.349 42.059 0.023 0.000 1.202 196 L HN 0.334 nan 8.230 nan 0.000 0.433 197 V N 3.699 123.688 119.914 0.124 0.000 2.385 197 V HA 0.269 4.389 4.120 0.001 0.000 0.269 197 V C 0.486 176.624 176.094 0.073 0.000 1.043 197 V CA -0.451 61.897 62.300 0.080 0.000 0.906 197 V CB 1.441 33.318 31.823 0.091 0.000 0.995 197 V HN 0.885 nan 8.190 nan 0.000 0.467 198 S N 4.584 120.305 115.700 0.035 0.000 2.448 198 S HA 0.557 5.027 4.470 0.001 0.000 0.320 198 S C -0.621 173.993 174.600 0.022 0.000 1.071 198 S CA -0.742 57.473 58.200 0.024 0.000 1.113 198 S CB 1.360 64.566 63.200 0.009 0.000 0.972 198 S HN 0.324 nan 8.310 nan 0.000 0.465 199 V N 4.177 124.110 119.914 0.033 0.000 2.322 199 V HA 0.190 4.311 4.120 0.001 0.000 0.258 199 V C 0.622 176.731 176.094 0.024 0.000 1.074 199 V CA -0.391 61.931 62.300 0.036 0.000 0.909 199 V CB 0.023 31.887 31.823 0.069 0.000 1.090 199 V HN 0.986 nan 8.190 nan 0.000 0.486 200 T N 4.758 119.321 114.554 0.015 0.000 2.871 200 T HA 0.220 4.570 4.350 0.001 0.000 0.296 200 T C 0.898 175.607 174.700 0.015 0.000 0.998 200 T CA 0.545 62.651 62.100 0.009 0.000 1.162 200 T CB 0.646 69.517 68.868 0.005 0.000 0.947 200 T HN 0.856 nan 8.240 nan 0.000 0.536 201 G N 3.038 111.845 108.800 0.013 0.000 2.599 201 G HA2 0.434 4.395 3.960 0.001 0.000 0.264 201 G HA3 0.434 4.395 3.960 0.001 0.000 0.264 201 G C 0.008 174.917 174.900 0.014 0.000 1.200 201 G CA -0.810 44.300 45.100 0.018 0.000 0.896 201 G HN 0.820 nan 8.290 nan 0.000 0.536 202 N N 0.052 118.763 118.700 0.017 0.000 2.453 202 N HA 0.496 5.237 4.740 0.001 0.000 0.290 202 N C -2.020 173.497 175.510 0.012 0.000 1.250 202 N CA -1.103 51.955 53.050 0.013 0.000 0.815 202 N CB 0.458 38.953 38.487 0.014 0.000 1.381 202 N HN 0.433 nan 8.380 nan 0.000 0.510 203 P HA 0.000 nan 4.420 nan 0.000 0.216 203 P CA 0.000 63.105 63.100 0.008 0.000 0.800 203 P CB 0.000 31.703 31.700 0.006 0.000 0.726