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 3ab4_1_B DATA FIRST_RESID 5 DATA SEQUENCE VLTGVATDKS EAKVTVLGIS DKPGEAAKVF RALADAEINI DMVLQNVFSX DATA SEQUENCE XDGTTDITFT CPRSDGRRAM EILKKLQVXG NWTNVLYDDQ VGKVSLVGAG DATA SEQUENCE MKSHPGVTAE FMEALRDVNV NIELISTSEI RISVLIREDD LDAAARALHE DATA SEQUENCE QFQLGGEDEA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.043 176.094 -0.084 0.000 1.182 5 V CA 0.000 62.249 62.300 -0.085 0.000 1.235 5 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 6 L N 3.477 124.657 121.223 -0.070 0.000 2.319 6 L HA 0.577 4.917 4.340 0.000 0.000 0.281 6 L C 1.024 177.867 176.870 -0.044 0.000 1.005 6 L CA -0.225 54.563 54.840 -0.087 0.000 0.828 6 L CB 1.905 43.895 42.059 -0.114 0.000 1.227 6 L HN 0.642 nan 8.230 nan 0.000 0.415 7 T N 0.855 115.383 114.554 -0.044 0.000 2.953 7 T HA 0.281 4.631 4.350 0.000 0.000 0.247 7 T C 0.718 175.419 174.700 0.003 0.000 1.029 7 T CA 0.723 62.814 62.100 -0.016 0.000 1.144 7 T CB 0.488 69.345 68.868 -0.018 0.000 0.870 7 T HN 0.804 nan 8.240 nan 0.000 0.446 8 G N 0.143 108.937 108.800 -0.011 0.000 2.441 8 G HA2 0.473 4.433 3.960 0.000 0.000 0.294 8 G HA3 0.473 4.433 3.960 0.000 0.000 0.294 8 G C -2.106 172.779 174.900 -0.025 0.000 1.393 8 G CA -0.236 44.873 45.100 0.014 0.000 0.796 8 G HN 0.373 nan 8.290 nan 0.000 0.494 9 V N -0.729 119.167 119.914 -0.030 0.000 2.531 9 V HA 0.908 5.028 4.120 0.000 0.000 0.301 9 V C -0.082 176.005 176.094 -0.012 0.000 1.034 9 V CA 0.147 62.394 62.300 -0.087 0.000 0.865 9 V CB 1.002 32.645 31.823 -0.300 0.000 0.995 9 V HN 2.104 nan 8.190 nan 0.000 0.424 10 A N 4.588 127.414 122.820 0.010 0.000 2.340 10 A HA 0.977 5.297 4.320 0.000 0.000 0.331 10 A C 0.144 177.751 177.584 0.038 0.000 1.140 10 A CA -0.053 52.004 52.037 0.033 0.000 0.801 10 A CB 1.735 20.751 19.000 0.027 0.000 1.234 10 A HN 1.559 nan 8.150 nan 0.000 0.469 11 T N -1.281 113.300 114.554 0.045 0.000 2.930 11 T HA 0.743 5.093 4.350 0.000 0.000 0.290 11 T C -1.441 173.281 174.700 0.036 0.000 1.052 11 T CA -0.608 61.517 62.100 0.042 0.000 1.017 11 T CB 1.994 70.890 68.868 0.046 0.000 1.137 11 T HN 0.555 nan 8.240 nan 0.000 0.511 12 D N -0.086 120.334 120.400 0.033 0.000 2.861 12 D HA 0.281 4.921 4.640 0.000 0.000 0.216 12 D C -0.536 175.780 176.300 0.027 0.000 1.323 12 D CA -0.663 53.355 54.000 0.030 0.000 0.917 12 D CB 1.656 42.473 40.800 0.030 0.000 1.582 12 D HN 0.796 nan 8.370 nan 0.000 0.576 13 K N 0.601 121.016 120.400 0.024 0.000 2.537 13 K HA 0.249 4.569 4.320 0.000 0.000 0.206 13 K C 0.719 177.333 176.600 0.023 0.000 1.041 13 K CA -0.308 55.991 56.287 0.020 0.000 1.090 13 K CB 0.474 32.983 32.500 0.016 0.000 0.833 13 K HN 0.107 nan 8.250 nan 0.000 0.493 14 S N -0.342 115.374 115.700 0.028 0.000 2.548 14 S HA 0.093 4.563 4.470 0.000 0.000 0.215 14 S C 0.103 174.727 174.600 0.041 0.000 0.976 14 S CA -0.408 57.811 58.200 0.032 0.000 0.908 14 S CB -0.144 63.075 63.200 0.031 0.000 0.781 14 S HN 0.358 nan 8.310 nan 0.000 0.519 15 E N 0.880 121.105 120.200 0.041 0.000 2.207 15 E HA 0.698 5.048 4.350 0.000 0.000 0.270 15 E C -0.622 176.010 176.600 0.055 0.000 0.927 15 E CA -0.761 55.671 56.400 0.053 0.000 0.799 15 E CB 1.997 31.727 29.700 0.050 0.000 1.172 15 E HN 0.390 nan 8.360 nan 0.000 0.404 16 A N 2.577 125.447 122.820 0.084 0.000 2.252 16 A HA 0.477 4.797 4.320 0.000 0.000 0.305 16 A C -0.399 177.212 177.584 0.046 0.000 1.097 16 A CA -0.397 51.706 52.037 0.111 0.000 0.849 16 A CB 0.808 19.964 19.000 0.261 0.000 1.142 16 A HN 0.531 nan 8.150 nan 0.000 0.499 17 K N 0.232 120.640 120.400 0.014 0.000 2.397 17 K HA 0.583 4.903 4.320 0.000 0.000 0.253 17 K C -1.452 175.053 176.600 -0.158 0.000 0.932 17 K CA -0.510 55.720 56.287 -0.096 0.000 0.795 17 K CB 1.831 34.288 32.500 -0.072 0.000 1.159 17 K HN 0.930 nan 8.250 nan 0.000 0.424 18 V N 0.528 120.155 119.914 -0.478 0.000 2.876 18 V HA 0.716 4.836 4.120 0.000 0.000 0.312 18 V C -1.353 174.387 176.094 -0.590 0.000 1.085 18 V CA -0.197 61.788 62.300 -0.524 0.000 0.945 18 V CB 2.092 33.570 31.823 -0.576 0.000 1.017 18 V HN 0.787 nan 8.190 nan 0.000 0.428 19 T N 3.914 118.280 114.554 -0.314 0.000 2.881 19 T HA 0.614 4.964 4.350 0.000 0.000 0.290 19 T C -0.793 173.781 174.700 -0.211 0.000 1.000 19 T CA -0.398 61.575 62.100 -0.212 0.000 0.978 19 T CB 1.622 70.412 68.868 -0.129 0.000 0.997 19 T HN 0.786 nan 8.240 nan 0.000 0.443 20 V N 4.718 124.477 119.914 -0.260 0.000 2.370 20 V HA 0.459 4.579 4.120 0.000 0.000 0.279 20 V C -0.201 175.720 176.094 -0.289 0.000 1.029 20 V CA -0.740 61.300 62.300 -0.434 0.000 0.870 20 V CB 1.104 32.398 31.823 -0.883 0.000 0.984 20 V HN 0.699 nan 8.190 nan 0.000 0.451 21 L N 4.047 125.167 121.223 -0.170 0.000 2.309 21 L HA 0.684 5.024 4.340 0.000 0.000 0.282 21 L C 1.094 177.992 176.870 0.046 0.000 1.036 21 L CA -0.226 54.589 54.840 -0.041 0.000 0.806 21 L CB 1.468 43.528 42.059 0.000 0.000 1.220 21 L HN 0.904 nan 8.230 nan 0.000 0.429 22 G N 3.481 112.329 108.800 0.080 0.000 2.248 22 G HA2 -0.245 3.715 3.960 0.000 0.000 0.263 22 G HA3 -0.245 3.715 3.960 0.000 0.000 0.263 22 G C -0.223 174.833 174.900 0.260 0.000 1.082 22 G CA -0.413 44.776 45.100 0.149 0.000 0.863 22 G HN 0.484 nan 8.290 nan 0.000 0.495 23 I N 1.358 122.065 120.570 0.229 0.000 2.471 23 I HA 0.257 4.427 4.170 0.000 0.000 0.286 23 I C 1.088 177.307 176.117 0.170 0.000 1.079 23 I CA -0.238 61.253 61.300 0.319 0.000 1.398 23 I CB 1.242 39.359 38.000 0.195 0.000 1.403 23 I HN 0.148 nan 8.210 nan 0.000 0.530 24 S N 4.614 120.399 115.700 0.141 0.000 2.533 24 S HA -0.019 4.451 4.470 0.000 0.000 0.282 24 S C 0.164 174.762 174.600 -0.003 0.000 1.304 24 S CA -0.399 57.828 58.200 0.046 0.000 1.063 24 S CB 0.313 63.526 63.200 0.021 0.000 0.881 24 S HN 0.559 nan 8.310 nan 0.000 0.493 25 D N 2.869 123.216 120.400 -0.088 0.000 2.483 25 D HA 0.175 4.815 4.640 0.000 0.000 0.220 25 D C -0.155 176.046 176.300 -0.164 0.000 1.173 25 D CA -0.065 53.811 54.000 -0.206 0.000 0.964 25 D CB -0.120 40.383 40.800 -0.495 0.000 1.046 25 D HN 0.482 nan 8.370 nan 0.000 0.517 26 K N 3.307 123.655 120.400 -0.087 0.000 2.557 26 K HA 0.387 4.707 4.320 0.000 0.000 0.261 26 K C -3.074 173.512 176.600 -0.024 0.000 0.932 26 K CA -1.506 54.749 56.287 -0.053 0.000 0.829 26 K CB 1.928 34.407 32.500 -0.035 0.000 1.358 26 K HN -0.062 nan 8.250 nan 0.000 0.430 27 P HA 0.065 nan 4.420 nan 0.000 0.264 27 P C 0.493 177.800 177.300 0.012 0.000 1.183 27 P CA 1.390 64.490 63.100 0.000 0.000 0.763 27 P CB 0.556 32.255 31.700 -0.002 0.000 0.807 28 G N 2.372 111.190 108.800 0.029 0.000 2.254 28 G HA2 -0.239 3.721 3.960 0.000 0.000 0.225 28 G HA3 -0.239 3.721 3.960 0.000 0.000 0.225 28 G C 1.141 176.076 174.900 0.059 0.000 1.003 28 G CA -0.083 45.040 45.100 0.037 0.000 0.622 28 G HN 0.470 nan 8.290 nan 0.000 0.507 29 E N 0.840 121.079 120.200 0.065 0.000 2.072 29 E HA 0.103 4.453 4.350 0.000 0.000 0.191 29 E C 2.896 179.580 176.600 0.140 0.000 0.985 29 E CA 1.571 58.033 56.400 0.103 0.000 0.801 29 E CB -0.751 29.013 29.700 0.106 0.000 0.750 29 E HN 0.863 nan 8.360 nan 0.000 0.452 30 A N 1.719 124.622 122.820 0.139 0.000 1.908 30 A HA -0.160 4.160 4.320 0.000 0.000 0.218 30 A C 2.452 180.182 177.584 0.242 0.000 1.181 30 A CA 2.364 54.521 52.037 0.200 0.000 0.627 30 A CB -0.740 18.417 19.000 0.262 0.000 0.818 30 A HN 0.269 nan 8.150 nan 0.000 0.445 31 A N -0.155 122.775 122.820 0.183 0.000 1.892 31 A HA -0.244 4.076 4.320 0.000 0.000 0.218 31 A C 2.112 179.771 177.584 0.125 0.000 1.188 31 A CA 2.069 54.200 52.037 0.157 0.000 0.631 31 A CB -0.522 18.534 19.000 0.093 0.000 0.822 31 A HN 0.583 nan 8.150 nan 0.000 0.447 32 K N -0.621 119.840 120.400 0.101 0.000 2.032 32 K HA -0.099 4.221 4.320 0.000 0.000 0.209 32 K C 1.922 178.572 176.600 0.083 0.000 1.048 32 K CA 1.486 57.827 56.287 0.090 0.000 0.927 32 K CB -0.473 32.086 32.500 0.099 0.000 0.712 32 K HN 0.315 nan 8.250 nan 0.000 0.441 33 V N 0.826 120.762 119.914 0.037 0.000 2.233 33 V HA -0.254 3.866 4.120 0.000 0.000 0.247 33 V C 2.051 177.948 176.094 -0.329 0.000 1.050 33 V CA 1.899 64.080 62.300 -0.199 0.000 1.010 33 V CB -0.507 30.976 31.823 -0.566 0.000 0.637 33 V HN 0.165 nan 8.190 nan 0.000 0.444 34 F N -0.631 119.282 119.950 -0.063 0.000 2.293 34 F HA 0.013 4.540 4.527 0.000 0.000 0.297 34 F C 2.518 178.268 175.800 -0.084 0.000 1.089 34 F CA 0.857 58.781 58.000 -0.127 0.000 1.377 34 F CB -0.600 38.326 39.000 -0.123 0.000 1.051 34 F HN -0.061 nan 8.300 nan 0.000 0.511 35 R N 1.129 121.699 120.500 0.115 0.000 2.113 35 R HA -0.193 4.147 4.340 0.000 0.000 0.244 35 R C 2.258 178.576 176.300 0.029 0.000 1.142 35 R CA 1.720 57.856 56.100 0.060 0.000 0.953 35 R CB -1.191 29.139 30.300 0.050 0.000 0.860 35 R HN 0.301 nan 8.270 nan 0.000 0.438 36 A N 0.557 123.385 122.820 0.014 0.000 1.898 36 A HA -0.107 4.213 4.320 0.000 0.000 0.216 36 A C 2.143 179.719 177.584 -0.012 0.000 1.181 36 A CA 1.029 53.070 52.037 0.007 0.000 0.620 36 A CB -0.404 18.610 19.000 0.023 0.000 0.819 36 A HN 0.202 nan 8.150 nan 0.000 0.442 37 L N -0.429 120.764 121.223 -0.050 0.000 2.046 37 L HA -0.144 4.196 4.340 0.000 0.000 0.208 37 L C 2.994 179.852 176.870 -0.020 0.000 1.077 37 L CA 1.991 56.794 54.840 -0.062 0.000 0.747 37 L CB -1.793 40.169 42.059 -0.162 0.000 0.896 37 L HN 0.441 nan 8.230 nan 0.000 0.432 38 A N -0.326 122.495 122.820 0.001 0.000 1.877 38 A HA -0.207 4.113 4.320 0.000 0.000 0.216 38 A C 1.991 179.578 177.584 0.005 0.000 1.186 38 A CA 1.791 53.832 52.037 0.007 0.000 0.620 38 A CB -0.632 18.379 19.000 0.018 0.000 0.822 38 A HN 0.365 nan 8.150 nan 0.000 0.443 39 D N 0.016 120.420 120.400 0.007 0.000 2.221 39 D HA -0.017 4.623 4.640 0.000 0.000 0.204 39 D C 1.646 177.949 176.300 0.004 0.000 0.982 39 D CA 1.392 55.396 54.000 0.006 0.000 0.857 39 D CB -0.221 40.583 40.800 0.008 0.000 0.934 39 D HN 0.441 nan 8.370 nan 0.000 0.475 40 A N 0.077 122.898 122.820 0.002 0.000 2.337 40 A HA 0.123 4.443 4.320 0.000 0.000 0.227 40 A C 0.292 177.879 177.584 0.003 0.000 1.259 40 A CA -0.044 51.994 52.037 0.003 0.000 0.870 40 A CB -0.419 18.582 19.000 0.002 0.000 0.927 40 A HN 0.161 nan 8.150 nan 0.000 0.497 41 E N -0.621 119.580 120.200 0.003 0.000 2.476 41 E HA -0.178 4.172 4.350 0.000 0.000 0.251 41 E C -0.556 176.049 176.600 0.008 0.000 1.130 41 E CA 0.596 56.999 56.400 0.005 0.000 0.736 41 E CB -1.631 28.073 29.700 0.006 0.000 1.298 41 E HN 0.703 nan 8.360 nan 0.000 0.400 42 I N 1.499 122.073 120.570 0.006 0.000 2.304 42 I HA 0.110 4.280 4.170 0.000 0.000 0.291 42 I C 0.741 176.866 176.117 0.014 0.000 1.018 42 I CA -0.273 61.036 61.300 0.016 0.000 1.260 42 I CB 0.884 38.895 38.000 0.019 0.000 1.390 42 I HN 0.135 nan 8.210 nan 0.000 0.475 43 N N 8.657 127.373 118.700 0.026 0.000 2.415 43 N HA 0.276 5.016 4.740 0.000 0.000 0.246 43 N C -0.341 175.196 175.510 0.045 0.000 1.078 43 N CA -0.419 52.645 53.050 0.023 0.000 0.942 43 N CB 0.871 39.370 38.487 0.021 0.000 1.140 43 N HN 0.591 nan 8.380 nan 0.000 0.501 44 I N 0.151 120.742 120.570 0.035 0.000 2.934 44 I HA 0.401 4.571 4.170 0.000 0.000 0.315 44 I C 0.009 176.166 176.117 0.065 0.000 0.997 44 I CA -0.577 60.775 61.300 0.086 0.000 1.184 44 I CB 1.621 39.654 38.000 0.054 0.000 1.400 44 I HN 0.387 nan 8.210 nan 0.000 0.549 45 D N 2.326 122.788 120.400 0.104 0.000 3.074 45 D HA 0.267 4.907 4.640 0.000 0.000 0.227 45 D C 0.461 176.799 176.300 0.063 0.000 1.553 45 D CA 0.325 54.362 54.000 0.062 0.000 1.347 45 D CB 0.391 41.227 40.800 0.059 0.000 1.021 45 D HN 0.559 nan 8.370 nan 0.000 0.260 46 M N 1.000 120.655 119.600 0.092 0.000 2.240 46 M HA 0.363 4.843 4.480 0.000 0.000 0.333 46 M C -0.606 175.781 176.300 0.144 0.000 1.110 46 M CA -0.173 55.177 55.300 0.084 0.000 1.173 46 M CB 1.919 34.561 32.600 0.070 0.000 1.458 46 M HN -0.097 nan 8.290 nan 0.000 0.458 47 V N 3.510 123.487 119.914 0.105 0.000 2.777 47 V HA 0.542 4.662 4.120 0.000 0.000 0.306 47 V C -1.169 174.988 176.094 0.105 0.000 1.112 47 V CA -0.755 61.639 62.300 0.157 0.000 0.917 47 V CB 2.162 34.031 31.823 0.077 0.000 1.018 47 V HN 0.629 nan 8.190 nan 0.000 0.426 48 L N 3.716 125.017 121.223 0.130 0.000 2.438 48 L HA 0.691 5.031 4.340 0.000 0.000 0.270 48 L C -0.577 176.355 176.870 0.103 0.000 0.972 48 L CA 0.032 54.923 54.840 0.085 0.000 0.831 48 L CB 2.027 44.118 42.059 0.052 0.000 1.273 48 L HN 0.795 nan 8.230 nan 0.000 0.405 49 Q N 2.584 122.441 119.800 0.094 0.000 2.263 49 Q HA 0.384 4.724 4.340 0.000 0.000 0.266 49 Q C -1.230 174.820 176.000 0.084 0.000 1.002 49 Q CA -0.255 55.617 55.803 0.114 0.000 0.790 49 Q CB 1.889 30.724 28.738 0.161 0.000 1.272 49 Q HN 0.669 nan 8.270 nan 0.000 0.435 50 N N 2.572 121.301 118.700 0.048 0.000 3.189 50 N HA 0.197 4.937 4.740 0.000 0.000 0.204 50 N C -0.493 174.908 175.510 -0.180 0.000 1.231 50 N CA 0.593 53.619 53.050 -0.041 0.000 1.130 50 N CB 0.440 38.897 38.487 -0.049 0.000 1.393 50 N HN 0.358 nan 8.380 nan 0.000 0.540 51 V N 2.317 122.132 119.914 -0.164 0.000 2.644 51 V HA 0.419 4.539 4.120 0.000 0.000 0.295 51 V C -0.330 175.673 176.094 -0.152 0.000 1.053 51 V CA -0.502 61.614 62.300 -0.307 0.000 0.987 51 V CB 0.728 32.465 31.823 -0.144 0.000 1.006 51 V HN 0.160 nan 8.190 nan 0.000 0.472 52 F N 0.958 120.921 119.950 0.020 0.000 2.523 52 F HA 0.683 5.210 4.527 -0.000 0.000 0.329 52 F C 0.809 176.621 175.800 0.020 0.000 1.061 52 F CA -0.850 57.164 58.000 0.023 0.000 0.967 52 F CB 1.622 40.637 39.000 0.025 0.000 1.218 52 F HN 0.564 nan 8.300 nan 0.000 0.480 57 G N 2.091 110.931 108.800 0.067 0.000 2.179 57 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 57 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 57 G C 0.433 175.351 174.900 0.030 0.000 1.010 57 G CA 1.367 46.499 45.100 0.054 0.000 0.736 57 G HN 0.654 nan 8.290 nan 0.000 0.513 58 T N -3.317 111.283 114.554 0.076 0.000 2.942 58 T HA 0.821 5.171 4.350 0.000 0.000 0.289 58 T C -0.171 174.616 174.700 0.145 0.000 1.044 58 T CA 0.303 62.451 62.100 0.080 0.000 1.023 58 T CB 3.066 71.987 68.868 0.089 0.000 1.123 58 T HN 0.825 nan 8.240 nan 0.000 0.512 59 T N -0.277 114.366 114.554 0.148 0.000 2.804 59 T HA 0.586 4.936 4.350 0.000 0.000 0.290 59 T C -1.816 172.953 174.700 0.115 0.000 1.099 59 T CA -0.694 61.526 62.100 0.199 0.000 1.011 59 T CB 1.571 70.655 68.868 0.359 0.000 1.291 59 T HN 0.769 nan 8.240 nan 0.000 0.523 60 D N 0.873 121.327 120.400 0.091 0.000 2.340 60 D HA 0.582 5.222 4.640 0.000 0.000 0.240 60 D C -0.703 175.619 176.300 0.036 0.000 1.001 60 D CA -0.274 53.742 54.000 0.026 0.000 0.888 60 D CB 1.696 42.500 40.800 0.006 0.000 1.310 60 D HN 0.467 nan 8.370 nan 0.000 0.474 61 I N 0.942 121.506 120.570 -0.011 0.000 2.447 61 I HA 0.226 4.396 4.170 0.000 0.000 0.287 61 I C -0.080 176.064 176.117 0.045 0.000 1.023 61 I CA -0.571 60.760 61.300 0.052 0.000 1.083 61 I CB 1.999 40.034 38.000 0.058 0.000 1.245 61 I HN 0.298 nan 8.210 nan 0.000 0.434 62 T N 3.244 117.846 114.554 0.080 0.000 2.888 62 T HA 0.797 5.147 4.350 0.000 0.000 0.284 62 T C -0.599 174.202 174.700 0.169 0.000 1.017 62 T CA -0.590 61.521 62.100 0.018 0.000 1.022 62 T CB 1.664 70.512 68.868 -0.033 0.000 1.013 62 T HN 0.385 nan 8.240 nan 0.000 0.465 63 F N -0.913 119.066 119.950 0.049 0.000 2.650 63 F HA 0.857 5.384 4.527 0.000 0.000 0.320 63 F C -0.457 175.381 175.800 0.064 0.000 1.091 63 F CA -1.169 56.885 58.000 0.091 0.000 0.962 63 F CB 1.284 40.395 39.000 0.185 0.000 1.363 63 F HN 0.803 nan 8.300 nan 0.000 0.482 64 T N -0.641 114.078 114.554 0.275 0.000 2.908 64 T HA 0.788 5.138 4.350 0.000 0.000 0.290 64 T C -0.627 174.238 174.700 0.274 0.000 1.034 64 T CA -0.548 61.649 62.100 0.161 0.000 1.010 64 T CB 1.176 70.097 68.868 0.089 0.000 1.068 64 T HN 1.600 nan 8.240 nan 0.000 0.481 65 C N -0.538 118.881 119.300 0.197 0.000 3.318 65 C HA 0.847 5.307 4.460 0.000 0.000 0.322 65 C C -3.121 171.940 174.990 0.117 0.000 1.398 65 C CA -2.223 56.905 59.018 0.183 0.000 1.339 65 C CB 0.615 28.506 27.740 0.252 0.000 1.668 65 C HN 0.683 nan 8.230 nan 0.000 0.462 66 P HA 0.272 nan 4.420 nan 0.000 0.269 66 P C 0.599 177.946 177.300 0.079 0.000 1.209 66 P CA 0.217 63.361 63.100 0.072 0.000 0.776 66 P CB 0.433 32.167 31.700 0.056 0.000 0.876 67 R N 1.401 121.947 120.500 0.078 0.000 2.139 67 R HA -0.149 4.191 4.340 0.000 0.000 0.243 67 R C 2.029 178.384 176.300 0.092 0.000 1.145 67 R CA 2.132 58.291 56.100 0.098 0.000 0.976 67 R CB -0.560 29.787 30.300 0.077 0.000 0.866 67 R HN 0.613 nan 8.270 nan 0.000 0.449 68 S N -0.085 115.653 115.700 0.063 0.000 2.481 68 S HA -0.052 4.418 4.470 0.000 0.000 0.231 68 S C 0.965 175.587 174.600 0.037 0.000 0.996 68 S CA 0.882 59.112 58.200 0.050 0.000 0.942 68 S CB 0.225 63.448 63.200 0.038 0.000 0.768 68 S HN 0.197 nan 8.310 nan 0.000 0.520 69 D N 1.039 121.462 120.400 0.038 0.000 2.379 69 D HA 0.214 4.854 4.640 0.000 0.000 0.208 69 D C 1.878 178.165 176.300 -0.022 0.000 1.065 69 D CA 0.602 54.614 54.000 0.019 0.000 0.848 69 D CB -0.115 40.710 40.800 0.041 0.000 0.949 69 D HN 0.518 nan 8.370 nan 0.000 0.509 70 G N 1.441 110.222 108.800 -0.032 0.000 2.446 70 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 70 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 70 G C 1.715 176.241 174.900 -0.623 0.000 1.168 70 G CA 0.593 45.559 45.100 -0.222 0.000 0.771 70 G HN 0.218 nan 8.290 nan 0.000 0.551 71 R N -0.270 119.981 120.500 -0.415 0.000 2.075 71 R HA 0.059 4.399 4.340 0.000 0.000 0.232 71 R C 2.736 178.908 176.300 -0.214 0.000 1.126 71 R CA 0.689 56.572 56.100 -0.362 0.000 0.963 71 R CB -0.172 30.082 30.300 -0.076 0.000 0.858 71 R HN 0.098 nan 8.270 nan 0.000 0.435 72 R N 0.263 120.689 120.500 -0.123 0.000 2.073 72 R HA -0.076 4.264 4.340 0.000 0.000 0.234 72 R C 2.147 178.407 176.300 -0.066 0.000 1.134 72 R CA 1.568 57.628 56.100 -0.067 0.000 0.952 72 R CB -0.724 29.558 30.300 -0.030 0.000 0.850 72 R HN 0.337 nan 8.270 nan 0.000 0.433 73 A N 1.136 123.913 122.820 -0.072 0.000 1.883 73 A HA -0.186 4.134 4.320 0.000 0.000 0.217 73 A C 2.183 179.755 177.584 -0.021 0.000 1.186 73 A CA 1.728 53.769 52.037 0.006 0.000 0.624 73 A CB -0.524 18.541 19.000 0.108 0.000 0.822 73 A HN 0.281 nan 8.150 nan 0.000 0.444 74 M N -0.443 119.060 119.600 -0.162 0.000 2.319 74 M HA -0.101 4.379 4.480 0.000 0.000 0.265 74 M C 1.684 177.950 176.300 -0.057 0.000 1.068 74 M CA 1.728 56.946 55.300 -0.137 0.000 1.118 74 M CB -0.604 31.836 32.600 -0.267 0.000 1.395 74 M HN 0.569 nan 8.290 nan 0.000 0.435 75 E N 0.207 120.370 120.200 -0.061 0.000 2.072 75 E HA -0.180 4.170 4.350 0.000 0.000 0.191 75 E C 1.889 178.498 176.600 0.015 0.000 0.985 75 E CA 1.183 57.574 56.400 -0.015 0.000 0.801 75 E CB -0.090 29.598 29.700 -0.020 0.000 0.750 75 E HN 0.378 nan 8.360 nan 0.000 0.452 76 I N 0.828 121.407 120.570 0.013 0.000 2.163 76 I HA -0.261 3.909 4.170 0.000 0.000 0.243 76 I C 2.077 178.239 176.117 0.076 0.000 1.085 76 I CA 1.123 62.443 61.300 0.034 0.000 1.347 76 I CB -0.384 37.629 38.000 0.022 0.000 1.044 76 I HN 0.123 nan 8.210 nan 0.000 0.408 77 L N -0.048 121.224 121.223 0.081 0.000 2.093 77 L HA -0.165 4.175 4.340 0.000 0.000 0.208 77 L C 2.343 179.357 176.870 0.240 0.000 1.085 77 L CA 1.648 56.579 54.840 0.152 0.000 0.755 77 L CB -1.169 40.900 42.059 0.016 0.000 0.904 77 L HN 0.213 nan 8.230 nan 0.000 0.435 78 K N -0.050 120.430 120.400 0.135 0.000 2.147 78 K HA -0.157 4.163 4.320 0.000 0.000 0.205 78 K C 2.111 178.780 176.600 0.115 0.000 1.049 78 K CA 1.636 58.002 56.287 0.132 0.000 0.936 78 K CB -0.137 32.408 32.500 0.075 0.000 0.722 78 K HN 0.316 nan 8.250 nan 0.000 0.446 79 K N 0.816 121.268 120.400 0.087 0.000 2.504 79 K HA 0.009 4.329 4.320 0.000 0.000 0.195 79 K C 1.359 177.984 176.600 0.042 0.000 1.036 79 K CA 0.955 57.274 56.287 0.053 0.000 0.984 79 K CB -0.428 32.093 32.500 0.035 0.000 0.788 79 K HN 0.136 nan 8.250 nan 0.000 0.488 80 L N -0.060 121.217 121.223 0.090 0.000 2.906 80 L HA 0.187 4.527 4.340 0.000 0.000 0.255 80 L C 0.929 177.661 176.870 -0.230 0.000 1.166 80 L CA -0.117 54.711 54.840 -0.020 0.000 0.977 80 L CB 0.624 42.723 42.059 0.066 0.000 1.313 80 L HN 0.515 nan 8.230 nan 0.000 0.549 81 Q N 1.817 121.614 119.800 -0.005 0.000 2.314 81 Q HA 0.457 4.797 4.340 0.000 0.000 0.258 81 Q C 0.451 176.354 176.000 -0.161 0.000 0.954 81 Q CA 0.552 56.339 55.803 -0.027 0.000 0.890 81 Q CB 1.372 30.257 28.738 0.245 0.000 1.210 81 Q HN 0.098 nan 8.270 nan 0.000 0.410 85 N N -2.145 116.213 118.700 -0.570 0.000 1.862 85 N HA 0.057 4.797 4.740 0.000 0.000 0.235 85 N C -0.296 175.191 175.510 -0.040 0.000 1.398 85 N CA -0.441 52.474 53.050 -0.226 0.000 0.779 85 N CB 0.765 39.203 38.487 -0.082 0.000 1.086 85 N HN 0.362 nan 8.380 nan 0.000 0.490 86 W N 2.509 123.806 121.300 -0.004 0.000 2.170 86 W HA 0.292 4.952 4.660 -0.000 0.000 0.336 86 W C 1.326 177.847 176.519 0.003 0.000 1.283 86 W CA -0.462 56.883 57.345 0.000 0.000 1.224 86 W CB 0.130 29.589 29.460 -0.002 0.000 1.132 86 W HN -0.096 nan 8.180 nan 0.000 0.571 87 T N 1.370 116.070 114.554 0.243 0.000 2.821 87 T HA -0.146 4.204 4.350 0.000 0.000 0.267 87 T C 0.525 175.302 174.700 0.128 0.000 1.046 87 T CA 1.255 63.438 62.100 0.137 0.000 1.139 87 T CB -0.052 68.873 68.868 0.094 0.000 0.871 87 T HN 0.520 nan 8.240 nan 0.000 0.454 88 N N -0.644 118.143 118.700 0.145 0.000 4.455 88 N HA 0.200 4.940 4.740 0.000 0.000 0.204 88 N C -2.018 173.521 175.510 0.049 0.000 1.182 88 N CA -0.387 52.720 53.050 0.095 0.000 0.916 88 N CB 1.274 39.794 38.487 0.056 0.000 1.543 88 N HN 0.036 nan 8.380 nan 0.000 0.536 89 V N 1.810 121.745 119.914 0.036 0.000 2.448 89 V HA 0.678 4.798 4.120 0.000 0.000 0.295 89 V C -0.696 175.393 176.094 -0.009 0.000 1.025 89 V CA -0.439 61.843 62.300 -0.030 0.000 0.859 89 V CB 1.175 32.972 31.823 -0.045 0.000 0.988 89 V HN 0.515 nan 8.190 nan 0.000 0.431 90 L N 5.704 126.907 121.223 -0.033 0.000 2.344 90 L HA 0.629 4.970 4.340 0.000 0.000 0.272 90 L C -0.956 175.941 176.870 0.045 0.000 1.035 90 L CA -0.831 54.009 54.840 -0.000 0.000 0.807 90 L CB 1.732 43.773 42.059 -0.030 0.000 1.237 90 L HN 0.833 nan 8.230 nan 0.000 0.442 91 Y N 1.585 121.832 120.300 -0.088 0.000 2.361 91 Y HA 0.406 4.956 4.550 0.000 0.000 0.328 91 Y C -1.516 174.340 175.900 -0.074 0.000 1.044 91 Y CA -1.583 56.460 58.100 -0.095 0.000 1.085 91 Y CB 1.494 39.914 38.460 -0.066 0.000 1.194 91 Y HN 0.492 nan 8.280 nan 0.000 0.438 92 D N 4.094 124.380 120.400 -0.189 0.000 2.425 92 D HA 0.185 4.825 4.640 0.000 0.000 0.240 92 D C -0.546 175.554 176.300 -0.333 0.000 1.080 92 D CA -0.099 53.727 54.000 -0.291 0.000 0.836 92 D CB 1.644 42.366 40.800 -0.131 0.000 1.125 92 D HN 0.764 nan 8.370 nan 0.000 0.525 93 D N 2.166 122.304 120.400 -0.437 0.000 2.363 93 D HA 0.063 4.703 4.640 0.000 0.000 0.214 93 D C 0.052 176.278 176.300 -0.124 0.000 1.093 93 D CA 0.424 54.267 54.000 -0.262 0.000 0.837 93 D CB 0.405 41.007 40.800 -0.331 0.000 0.948 93 D HN 0.358 nan 8.370 nan 0.000 0.507 94 Q N 0.081 119.811 119.800 -0.115 0.000 2.158 94 Q HA 0.256 4.596 4.340 0.000 0.000 0.306 94 Q C -0.766 175.207 176.000 -0.044 0.000 0.878 94 Q CA -0.258 55.505 55.803 -0.067 0.000 1.136 94 Q CB 2.139 30.836 28.738 -0.068 0.000 1.253 94 Q HN 0.027 nan 8.270 nan 0.000 0.441 95 V N 0.764 120.656 119.914 -0.037 0.000 2.546 95 V HA 0.542 4.662 4.120 0.000 0.000 0.284 95 V C 0.640 176.732 176.094 -0.002 0.000 1.050 95 V CA -0.403 61.886 62.300 -0.020 0.000 0.981 95 V CB 1.422 33.232 31.823 -0.020 0.000 0.990 95 V HN 0.376 nan 8.190 nan 0.000 0.474 96 G N 3.417 112.220 108.800 0.005 0.000 2.420 96 G HA2 0.626 4.587 3.960 0.000 0.000 0.331 96 G HA3 0.626 4.587 3.960 0.000 0.000 0.331 96 G C -0.973 173.942 174.900 0.026 0.000 1.168 96 G CA -0.621 44.488 45.100 0.016 0.000 0.936 96 G HN 0.629 nan 8.290 nan 0.000 0.479 97 K N 1.134 121.553 120.400 0.033 0.000 2.502 97 K HA 0.548 4.868 4.320 0.000 0.000 0.254 97 K C -0.949 175.683 176.600 0.055 0.000 0.947 97 K CA -0.556 55.756 56.287 0.042 0.000 0.834 97 K CB 1.773 34.294 32.500 0.034 0.000 1.112 97 K HN 0.324 nan 8.250 nan 0.000 0.427 98 V N 1.145 121.109 119.914 0.084 0.000 2.513 98 V HA 0.575 4.695 4.120 0.000 0.000 0.299 98 V C -0.343 175.849 176.094 0.164 0.000 1.035 98 V CA -0.864 61.500 62.300 0.107 0.000 0.889 98 V CB 1.567 33.459 31.823 0.115 0.000 0.988 98 V HN 0.708 nan 8.190 nan 0.000 0.440 99 S N 3.479 119.256 115.700 0.128 0.000 2.547 99 S HA 0.676 5.146 4.470 0.000 0.000 0.281 99 S C -0.962 173.709 174.600 0.120 0.000 1.118 99 S CA -0.467 57.800 58.200 0.112 0.000 0.947 99 S CB 1.798 65.017 63.200 0.032 0.000 1.053 99 S HN 0.753 nan 8.310 nan 0.000 0.482 100 L N 4.584 125.903 121.223 0.159 0.000 2.264 100 L HA 0.638 4.978 4.340 0.000 0.000 0.289 100 L C -0.992 175.845 176.870 -0.057 0.000 1.044 100 L CA -0.143 54.715 54.840 0.030 0.000 0.807 100 L CB 0.767 42.838 42.059 0.019 0.000 1.192 100 L HN 0.439 nan 8.230 nan 0.000 0.425 101 V N 5.393 125.270 119.914 -0.063 0.000 2.547 101 V HA 0.997 5.117 4.120 0.000 0.000 0.299 101 V C 0.585 176.633 176.094 -0.077 0.000 1.040 101 V CA 0.262 62.526 62.300 -0.060 0.000 0.913 101 V CB 0.718 32.521 31.823 -0.033 0.000 0.992 101 V HN 1.021 nan 8.190 nan 0.000 0.449 102 G N 2.159 110.916 108.800 -0.072 0.000 2.474 102 G HA2 0.793 4.753 3.960 0.000 0.000 0.234 102 G HA3 0.793 4.753 3.960 0.000 0.000 0.234 102 G C -1.382 173.484 174.900 -0.057 0.000 1.204 102 G CA 0.162 45.219 45.100 -0.072 0.000 0.939 102 G HN 1.335 nan 8.290 nan 0.000 0.491 103 A N -2.118 120.668 122.820 -0.057 0.000 2.589 103 A HA 0.810 5.130 4.320 0.000 0.000 0.296 103 A C 0.542 178.107 177.584 -0.032 0.000 1.062 103 A CA 0.757 52.771 52.037 -0.038 0.000 0.686 103 A CB 0.993 19.977 19.000 -0.028 0.000 1.282 103 A HN 2.710 nan 8.150 nan 0.000 0.404 104 G N 0.590 109.388 108.800 -0.004 0.000 2.212 104 G HA2 -0.193 3.767 3.960 0.000 0.000 0.255 104 G HA3 -0.193 3.767 3.960 0.000 0.000 0.255 104 G C 0.581 175.534 174.900 0.089 0.000 1.062 104 G CA 0.655 45.779 45.100 0.039 0.000 0.815 104 G HN 0.826 nan 8.290 nan 0.000 0.497 105 M N -0.572 119.054 119.600 0.044 0.000 2.447 105 M HA 0.060 4.540 4.480 0.000 0.000 0.264 105 M C 2.866 179.213 176.300 0.078 0.000 1.095 105 M CA 1.659 56.994 55.300 0.057 0.000 1.125 105 M CB -0.421 32.172 32.600 -0.013 0.000 1.389 105 M HN 0.457 nan 8.290 nan 0.000 0.459 106 K N 1.217 121.646 120.400 0.047 0.000 2.020 106 K HA -0.147 4.173 4.320 0.000 0.000 0.212 106 K C 1.814 178.421 176.600 0.011 0.000 1.050 106 K CA 2.254 58.553 56.287 0.021 0.000 0.929 106 K CB -1.673 30.831 32.500 0.006 0.000 0.714 106 K HN 0.590 nan 8.250 nan 0.000 0.443 107 S N -0.360 115.346 115.700 0.010 0.000 2.660 107 S HA 0.001 4.471 4.470 0.000 0.000 0.223 107 S C 0.266 174.646 174.600 -0.367 0.000 0.963 107 S CA -0.126 57.994 58.200 -0.134 0.000 0.932 107 S CB -0.443 62.670 63.200 -0.145 0.000 0.775 107 S HN 0.651 nan 8.310 nan 0.000 0.531 108 H N 1.526 120.600 119.070 0.007 0.000 2.448 108 H HA 0.263 4.820 4.556 0.000 0.000 0.237 108 H C -2.311 173.032 175.328 0.025 0.000 1.391 108 H CA -1.449 54.611 56.048 0.019 0.000 1.477 108 H CB 1.264 31.040 29.762 0.023 0.000 1.520 108 H HN 0.289 nan 8.280 nan 0.000 0.502 109 P HA -0.056 nan 4.420 nan 0.000 0.233 109 P C 1.708 179.063 177.300 0.090 0.000 1.167 109 P CA 0.600 63.738 63.100 0.063 0.000 0.770 109 P CB 0.144 31.860 31.700 0.028 0.000 0.837 110 G N 0.921 109.789 108.800 0.113 0.000 2.469 110 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 110 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 110 G C 1.639 176.652 174.900 0.188 0.000 1.136 110 G CA 0.772 45.951 45.100 0.132 0.000 0.759 110 G HN 0.183 nan 8.290 nan 0.000 0.562 111 V N 0.968 121.007 119.914 0.207 0.000 2.295 111 V HA -0.192 3.928 4.120 0.000 0.000 0.246 111 V C 3.173 179.441 176.094 0.290 0.000 1.049 111 V CA 2.415 64.878 62.300 0.272 0.000 1.024 111 V CB -0.959 30.921 31.823 0.095 0.000 0.648 111 V HN 0.425 nan 8.190 nan 0.000 0.447 112 T N 0.303 114.954 114.554 0.161 0.000 2.788 112 T HA -0.119 4.231 4.350 0.000 0.000 0.268 112 T C 2.014 176.829 174.700 0.193 0.000 1.044 112 T CA 1.481 63.657 62.100 0.127 0.000 1.139 112 T CB -0.380 68.507 68.868 0.030 0.000 0.867 112 T HN 0.563 nan 8.240 nan 0.000 0.454 113 A N 1.671 124.589 122.820 0.163 0.000 1.897 113 A HA -0.067 4.253 4.320 0.000 0.000 0.215 113 A C 2.206 179.887 177.584 0.161 0.000 1.181 113 A CA 1.253 53.371 52.037 0.135 0.000 0.620 113 A CB -0.448 18.606 19.000 0.091 0.000 0.821 113 A HN 0.522 nan 8.150 nan 0.000 0.443 114 E N -1.440 118.881 120.200 0.202 0.000 2.204 114 E HA -0.139 4.211 4.350 0.000 0.000 0.194 114 E C 1.656 178.381 176.600 0.207 0.000 0.989 114 E CA 0.905 57.382 56.400 0.129 0.000 0.824 114 E CB -0.225 29.512 29.700 0.063 0.000 0.756 114 E HN 0.716 nan 8.360 nan 0.000 0.477 115 F N 1.286 121.425 119.950 0.316 0.000 2.075 115 F HA -0.257 4.270 4.527 0.000 0.000 0.297 115 F C 2.200 178.071 175.800 0.118 0.000 1.113 115 F CA 1.340 59.511 58.000 0.285 0.000 1.218 115 F CB 0.084 39.201 39.000 0.195 0.000 0.984 115 F HN -0.031 nan 8.300 nan 0.000 0.472 116 M N -0.219 119.610 119.600 0.383 0.000 2.254 116 M HA -0.128 4.352 4.480 0.000 0.000 0.265 116 M C 1.893 178.248 176.300 0.093 0.000 1.066 116 M CA 1.388 56.830 55.300 0.236 0.000 1.123 116 M CB -1.457 31.248 32.600 0.175 0.000 1.388 116 M HN 0.251 nan 8.290 nan 0.000 0.425 117 E N 0.974 121.210 120.200 0.061 0.000 2.106 117 E HA -0.084 4.266 4.350 0.000 0.000 0.192 117 E C 2.233 178.807 176.600 -0.045 0.000 0.984 117 E CA 1.218 57.619 56.400 0.002 0.000 0.806 117 E CB -0.120 29.574 29.700 -0.010 0.000 0.750 117 E HN 0.519 nan 8.360 nan 0.000 0.458 118 A N 1.226 123.992 122.820 -0.089 0.000 1.877 118 A HA -0.173 4.147 4.320 0.000 0.000 0.216 118 A C 2.167 179.682 177.584 -0.115 0.000 1.186 118 A CA 1.106 53.055 52.037 -0.147 0.000 0.620 118 A CB -0.617 18.239 19.000 -0.241 0.000 0.822 118 A HN 0.150 nan 8.150 nan 0.000 0.443 119 L N -0.607 120.553 121.223 -0.106 0.000 2.156 119 L HA -0.168 4.172 4.340 0.000 0.000 0.208 119 L C 2.823 179.677 176.870 -0.028 0.000 1.095 119 L CA 1.737 56.536 54.840 -0.068 0.000 0.770 119 L CB -0.529 41.508 42.059 -0.035 0.000 0.914 119 L HN 0.641 nan 8.230 nan 0.000 0.439 120 R N -0.590 119.902 120.500 -0.013 0.000 2.115 120 R HA -0.092 4.248 4.340 0.000 0.000 0.226 120 R C 1.436 177.726 176.300 -0.017 0.000 1.100 120 R CA 1.299 57.395 56.100 -0.006 0.000 0.980 120 R CB -0.510 29.792 30.300 0.004 0.000 0.875 120 R HN 0.114 nan 8.270 nan 0.000 0.445 121 D N 0.220 120.603 120.400 -0.029 0.000 2.310 121 D HA -0.043 4.597 4.640 0.000 0.000 0.212 121 D C 1.072 177.352 176.300 -0.032 0.000 0.965 121 D CA 0.739 54.720 54.000 -0.032 0.000 0.879 121 D CB 0.378 41.151 40.800 -0.044 0.000 0.921 121 D HN 0.132 nan 8.370 nan 0.000 0.510 122 V N 0.532 120.425 119.914 -0.035 0.000 3.483 122 V HA 0.032 4.152 4.120 0.000 0.000 0.301 122 V C 0.350 176.432 176.094 -0.020 0.000 1.389 122 V CA 0.081 62.363 62.300 -0.030 0.000 1.101 122 V CB -0.581 31.219 31.823 -0.038 0.000 0.971 122 V HN 0.151 nan 8.190 nan 0.000 0.434 123 N N 0.430 119.120 118.700 -0.016 0.000 2.735 123 N HA -0.175 4.565 4.740 0.000 0.000 0.248 123 N C -0.218 175.289 175.510 -0.006 0.000 1.083 123 N CA 0.964 54.008 53.050 -0.009 0.000 0.703 123 N CB -0.991 37.491 38.487 -0.009 0.000 1.005 123 N HN 0.534 nan 8.380 nan 0.000 0.550 124 V N -1.571 118.339 119.914 -0.006 0.000 2.439 124 V HA 0.602 4.722 4.120 0.000 0.000 0.282 124 V C 0.602 176.703 176.094 0.011 0.000 1.039 124 V CA -1.035 61.266 62.300 0.001 0.000 0.913 124 V CB 1.781 33.603 31.823 -0.002 0.000 0.983 124 V HN 0.332 nan 8.190 nan 0.000 0.460 125 N N 3.870 122.578 118.700 0.013 0.000 2.472 125 N HA 0.469 5.209 4.740 0.000 0.000 0.277 125 N C -0.670 174.858 175.510 0.029 0.000 1.081 125 N CA -0.398 52.663 53.050 0.018 0.000 0.973 125 N CB 0.901 39.394 38.487 0.010 0.000 1.105 125 N HN 0.811 nan 8.380 nan 0.000 0.470 126 I N 2.869 123.463 120.570 0.040 0.000 2.312 126 I HA 0.126 4.296 4.170 0.000 0.000 0.291 126 I C 1.160 177.296 176.117 0.032 0.000 1.031 126 I CA -0.106 61.226 61.300 0.053 0.000 1.293 126 I CB 1.189 39.237 38.000 0.081 0.000 1.403 126 I HN 0.673 nan 8.210 nan 0.000 0.484 127 E N 4.692 124.906 120.200 0.024 0.000 2.075 127 E HA 0.121 4.471 4.350 0.000 0.000 0.190 127 E C -0.444 176.159 176.600 0.006 0.000 0.969 127 E CA 0.818 57.224 56.400 0.010 0.000 0.815 127 E CB 0.377 30.078 29.700 0.002 0.000 0.776 127 E HN 0.358 nan 8.360 nan 0.000 0.457 128 L N 0.356 121.585 121.223 0.009 0.000 2.409 128 L HA 0.470 4.810 4.340 0.000 0.000 0.262 128 L C -0.913 175.955 176.870 -0.003 0.000 0.992 128 L CA -0.382 54.458 54.840 0.000 0.000 0.817 128 L CB 2.192 44.250 42.059 -0.002 0.000 1.350 128 L HN -0.062 nan 8.230 nan 0.000 0.411 129 I N 0.656 121.215 120.570 -0.019 0.000 2.608 129 I HA 0.693 4.863 4.170 0.000 0.000 0.295 129 I C -0.638 175.446 176.117 -0.054 0.000 1.049 129 I CA -0.511 60.760 61.300 -0.048 0.000 1.063 129 I CB 2.251 40.216 38.000 -0.058 0.000 1.248 129 I HN 0.497 nan 8.210 nan 0.000 0.424 130 S N 3.427 119.080 115.700 -0.079 0.000 2.652 130 S HA 0.642 5.112 4.470 0.000 0.000 0.273 130 S C -0.711 173.828 174.600 -0.102 0.000 1.172 130 S CA -0.391 57.767 58.200 -0.069 0.000 1.009 130 S CB 1.247 64.424 63.200 -0.040 0.000 1.094 130 S HN 0.846 nan 8.310 nan 0.000 0.471 131 T N 0.934 115.427 114.554 -0.101 0.000 2.864 131 T HA 0.942 5.292 4.350 0.000 0.000 0.289 131 T C -0.208 174.442 174.700 -0.082 0.000 1.082 131 T CA -0.023 62.004 62.100 -0.120 0.000 1.009 131 T CB 1.549 70.327 68.868 -0.150 0.000 1.234 131 T HN 1.519 nan 8.240 nan 0.000 0.526 132 S N -0.740 114.911 115.700 -0.081 0.000 2.703 132 S HA 0.402 4.872 4.470 0.000 0.000 0.273 132 S C 0.392 174.960 174.600 -0.053 0.000 1.178 132 S CA -0.814 57.352 58.200 -0.056 0.000 0.838 132 S CB 0.777 63.948 63.200 -0.048 0.000 1.178 132 S HN 0.734 nan 8.310 nan 0.000 0.494 133 E N 0.294 120.472 120.200 -0.037 0.000 2.338 133 E HA -0.017 4.333 4.350 0.000 0.000 0.197 133 E C 1.277 177.856 176.600 -0.035 0.000 1.007 133 E CA 1.618 58.002 56.400 -0.027 0.000 0.849 133 E CB -0.400 29.291 29.700 -0.015 0.000 0.774 133 E HN 0.671 nan 8.360 nan 0.000 0.506 134 I N -3.281 117.262 120.570 -0.044 0.000 4.240 134 I HA 0.338 4.508 4.170 0.000 0.000 0.331 134 I C 0.290 176.371 176.117 -0.061 0.000 1.381 134 I CA -0.456 60.815 61.300 -0.047 0.000 1.136 134 I CB 0.763 38.742 38.000 -0.035 0.000 1.137 134 I HN -0.229 nan 8.210 nan 0.000 0.411 135 R N 1.635 122.089 120.500 -0.076 0.000 2.563 135 R HA 0.596 4.936 4.340 0.000 0.000 0.262 135 R C -1.989 174.228 176.300 -0.138 0.000 1.128 135 R CA -0.560 55.485 56.100 -0.091 0.000 0.969 135 R CB 2.354 32.613 30.300 -0.068 0.000 1.251 135 R HN 0.216 nan 8.270 nan 0.000 0.442 136 I N 2.652 123.104 120.570 -0.197 0.000 2.355 136 I HA 0.315 4.486 4.170 0.000 0.000 0.288 136 I C -0.470 175.430 176.117 -0.362 0.000 0.999 136 I CA -0.482 60.596 61.300 -0.371 0.000 1.163 136 I CB 2.092 39.715 38.000 -0.629 0.000 1.316 136 I HN 0.434 nan 8.210 nan 0.000 0.454 137 S N 5.447 120.979 115.700 -0.281 0.000 2.500 137 S HA 0.698 5.169 4.470 0.000 0.000 0.301 137 S C -0.412 174.117 174.600 -0.118 0.000 1.092 137 S CA -0.646 57.474 58.200 -0.133 0.000 1.030 137 S CB 2.213 65.374 63.200 -0.066 0.000 1.031 137 S HN 0.448 nan 8.310 nan 0.000 0.483 138 V N 1.676 121.599 119.914 0.015 0.000 3.001 138 V HA 0.727 4.847 4.120 0.000 0.000 0.314 138 V C -1.118 175.012 176.094 0.060 0.000 1.099 138 V CA -0.995 61.336 62.300 0.050 0.000 0.989 138 V CB 1.480 33.395 31.823 0.153 0.000 1.040 138 V HN 0.743 nan 8.190 nan 0.000 0.434 139 L N 3.984 125.231 121.223 0.040 0.000 2.329 139 L HA 0.746 5.086 4.340 0.000 0.000 0.279 139 L C -0.203 176.686 176.870 0.032 0.000 1.014 139 L CA -0.551 54.308 54.840 0.031 0.000 0.814 139 L CB 1.647 43.714 42.059 0.013 0.000 1.257 139 L HN 0.872 nan 8.230 nan 0.000 0.424 140 I N -1.125 119.462 120.570 0.028 0.000 3.466 140 I HA 0.587 4.757 4.170 0.000 0.000 0.311 140 I C -0.629 175.492 176.117 0.007 0.000 1.155 140 I CA -1.369 59.944 61.300 0.022 0.000 0.959 140 I CB 1.672 39.692 38.000 0.032 0.000 1.332 140 I HN 0.381 nan 8.210 nan 0.000 0.483 141 R N 1.931 122.432 120.500 0.002 0.000 2.489 141 R HA 0.067 4.407 4.340 0.000 0.000 0.287 141 R C 0.980 177.279 176.300 -0.002 0.000 1.053 141 R CA 0.301 56.397 56.100 -0.006 0.000 1.036 141 R CB 0.433 30.728 30.300 -0.009 0.000 0.966 141 R HN 0.869 nan 8.270 nan 0.000 0.432 142 E N 1.440 121.636 120.200 -0.006 0.000 2.118 142 E HA -0.289 4.061 4.350 0.000 0.000 0.195 142 E C 0.638 177.239 176.600 0.001 0.000 0.992 142 E CA 1.201 57.601 56.400 0.000 0.000 0.804 142 E CB -0.063 29.636 29.700 -0.002 0.000 0.741 142 E HN 0.466 nan 8.360 nan 0.000 0.458 143 D N 1.362 121.759 120.400 -0.004 0.000 2.345 143 D HA -0.221 4.419 4.640 0.000 0.000 0.190 143 D C 1.108 177.407 176.300 -0.001 0.000 1.024 143 D CA 1.771 55.769 54.000 -0.004 0.000 0.893 143 D CB -0.321 40.474 40.800 -0.008 0.000 0.907 143 D HN 0.270 nan 8.370 nan 0.000 0.452 144 D N -1.015 119.386 120.400 0.001 0.000 2.340 144 D HA -0.006 4.635 4.640 0.000 0.000 0.217 144 D C 1.856 178.160 176.300 0.006 0.000 1.081 144 D CA -0.237 53.764 54.000 0.002 0.000 0.842 144 D CB 0.261 41.063 40.800 0.003 0.000 0.934 144 D HN 0.156 nan 8.370 nan 0.000 0.511 145 L N 1.341 122.570 121.223 0.010 0.000 1.970 145 L HA -0.179 4.161 4.340 0.000 0.000 0.212 145 L C 1.709 178.590 176.870 0.019 0.000 1.071 145 L CA 1.793 56.643 54.840 0.017 0.000 0.751 145 L CB -0.792 41.279 42.059 0.020 0.000 0.889 145 L HN -0.052 nan 8.230 nan 0.000 0.432 146 D N -0.442 119.969 120.400 0.018 0.000 2.127 146 D HA -0.222 4.418 4.640 0.000 0.000 0.190 146 D C 2.157 178.468 176.300 0.020 0.000 1.000 146 D CA 1.787 55.801 54.000 0.023 0.000 0.839 146 D CB -0.351 40.458 40.800 0.014 0.000 0.955 146 D HN 0.376 nan 8.370 nan 0.000 0.446 147 A N 0.598 123.422 122.820 0.006 0.000 1.933 147 A HA -0.001 4.319 4.320 0.000 0.000 0.218 147 A C 2.259 179.834 177.584 -0.015 0.000 1.175 147 A CA 2.285 54.320 52.037 -0.003 0.000 0.628 147 A CB -0.687 18.308 19.000 -0.009 0.000 0.814 147 A HN 0.255 nan 8.150 nan 0.000 0.444 148 A N -0.136 122.673 122.820 -0.018 0.000 1.872 148 A HA 0.244 4.564 4.320 0.000 0.000 0.214 148 A C 2.527 180.071 177.584 -0.067 0.000 1.187 148 A CA 1.893 53.900 52.037 -0.050 0.000 0.614 148 A CB -1.104 17.877 19.000 -0.031 0.000 0.826 148 A HN 0.995 nan 8.150 nan 0.000 0.442 149 A N 0.194 123.003 122.820 -0.018 0.000 1.851 149 A HA -0.229 4.091 4.320 0.000 0.000 0.216 149 A C 2.248 179.880 177.584 0.080 0.000 1.195 149 A CA 2.205 54.244 52.037 0.004 0.000 0.622 149 A CB -0.642 18.416 19.000 0.096 0.000 0.831 149 A HN 0.584 nan 8.150 nan 0.000 0.444 150 R N -0.264 120.307 120.500 0.118 0.000 2.096 150 R HA -0.147 4.193 4.340 0.000 0.000 0.240 150 R C 2.208 178.544 176.300 0.060 0.000 1.139 150 R CA 1.932 58.107 56.100 0.125 0.000 0.952 150 R CB -0.547 29.785 30.300 0.053 0.000 0.854 150 R HN 0.423 nan 8.270 nan 0.000 0.436 151 A N 0.683 123.495 122.820 -0.014 0.000 1.933 151 A HA -0.113 4.207 4.320 0.000 0.000 0.218 151 A C 2.190 179.711 177.584 -0.104 0.000 1.175 151 A CA 1.450 53.447 52.037 -0.067 0.000 0.628 151 A CB -0.453 18.491 19.000 -0.094 0.000 0.814 151 A HN 0.385 nan 8.150 nan 0.000 0.444 152 L N -1.799 119.351 121.223 -0.122 0.000 2.095 152 L HA -0.095 4.245 4.340 0.000 0.000 0.204 152 L C 2.602 179.471 176.870 -0.002 0.000 1.080 152 L CA 0.935 55.717 54.840 -0.096 0.000 0.759 152 L CB -0.750 41.202 42.059 -0.178 0.000 0.914 152 L HN 0.418 nan 8.230 nan 0.000 0.439 153 H N 0.540 119.633 119.070 0.039 0.000 2.319 153 H HA -0.206 4.350 4.556 0.000 0.000 0.297 153 H C 2.130 177.467 175.328 0.015 0.000 1.097 153 H CA 1.839 57.913 56.048 0.043 0.000 1.285 153 H CB -0.039 29.734 29.762 0.017 0.000 1.368 153 H HN 0.466 nan 8.280 nan 0.000 0.495 154 E N 0.077 120.329 120.200 0.088 0.000 2.107 154 E HA -0.169 4.181 4.350 0.000 0.000 0.191 154 E C 2.331 178.882 176.600 -0.082 0.000 0.982 154 E CA 0.615 57.017 56.400 0.003 0.000 0.809 154 E CB 0.091 29.778 29.700 -0.021 0.000 0.756 154 E HN 0.246 nan 8.360 nan 0.000 0.459 155 Q N 0.094 119.779 119.800 -0.192 0.000 2.083 155 Q HA -0.100 4.240 4.340 0.000 0.000 0.198 155 Q C 1.027 176.723 176.000 -0.505 0.000 0.969 155 Q CA 1.484 57.021 55.803 -0.444 0.000 0.838 155 Q CB -0.035 28.258 28.738 -0.743 0.000 0.900 155 Q HN 0.195 nan 8.270 nan 0.000 0.436 156 F N 0.834 120.772 119.950 -0.020 0.000 2.664 156 F HA 0.312 4.839 4.527 0.000 0.000 0.303 156 F C -0.075 175.729 175.800 0.007 0.000 1.092 156 F CA -0.104 57.891 58.000 -0.007 0.000 1.305 156 F CB 0.016 39.008 39.000 -0.013 0.000 1.054 156 F HN 0.044 nan 8.300 nan 0.000 0.565 157 Q N 0.015 119.884 119.800 0.115 0.000 2.460 157 Q HA -0.228 4.112 4.340 0.000 0.000 0.311 157 Q C 0.253 176.321 176.000 0.113 0.000 1.396 157 Q CA 0.116 55.971 55.803 0.087 0.000 0.838 157 Q CB -1.557 27.216 28.738 0.059 0.000 1.140 157 Q HN 0.415 nan 8.270 nan 0.000 0.415 158 L N -1.196 120.121 121.223 0.156 0.000 2.919 158 L HA 0.393 4.733 4.340 0.000 0.000 0.169 158 L C 1.764 178.743 176.870 0.181 0.000 1.228 158 L CA 2.402 57.342 54.840 0.167 0.000 0.862 158 L CB -0.643 41.526 42.059 0.184 0.000 1.313 158 L HN 0.515 nan 8.230 nan 0.000 0.526 159 G N -0.747 108.259 108.800 0.343 0.000 2.220 159 G HA2 -0.239 3.721 3.960 0.000 0.000 0.269 159 G HA3 -0.239 3.721 3.960 0.000 0.000 0.269 159 G C 0.738 175.664 174.900 0.044 0.000 0.977 159 G CA 0.402 45.536 45.100 0.057 0.000 0.634 159 G HN 0.803 nan 8.290 nan 0.000 0.539 160 G N -0.548 108.358 108.800 0.176 0.000 2.322 160 G HA2 0.592 4.552 3.960 0.000 0.000 0.309 160 G HA3 0.592 4.552 3.960 0.000 0.000 0.309 160 G C 0.373 175.388 174.900 0.191 0.000 1.121 160 G CA 0.112 45.287 45.100 0.125 0.000 0.886 160 G HN 0.349 nan 8.290 nan 0.000 0.447 161 E N 1.272 121.561 120.200 0.147 0.000 2.472 161 E HA -0.050 4.301 4.350 0.000 0.000 0.196 161 E C 1.527 178.168 176.600 0.067 0.000 1.033 161 E CA 0.207 56.685 56.400 0.131 0.000 0.886 161 E CB 0.395 30.168 29.700 0.121 0.000 0.944 161 E HN 0.763 nan 8.360 nan 0.000 0.492 162 D N 1.683 122.114 120.400 0.052 0.000 2.292 162 D HA -0.294 4.346 4.640 0.000 0.000 0.205 162 D C 1.511 177.825 176.300 0.023 0.000 0.994 162 D CA 1.796 55.815 54.000 0.031 0.000 0.897 162 D CB -0.203 40.612 40.800 0.025 0.000 0.907 162 D HN 0.330 nan 8.370 nan 0.000 0.467 163 E N 1.953 122.166 120.200 0.023 0.000 2.000 163 E HA 0.072 4.422 4.350 0.000 0.000 0.199 163 E C 1.576 178.181 176.600 0.008 0.000 1.011 163 E CA 1.996 58.401 56.400 0.009 0.000 0.836 163 E CB -1.333 28.367 29.700 0.001 0.000 0.778 163 E HN 0.847 nan 8.360 nan 0.000 0.462 164 A N 0.000 122.828 122.820 0.013 0.000 2.254 164 A HA 0.000 4.320 4.320 0.000 0.000 0.244 164 A CA 0.000 52.045 52.037 0.013 0.000 0.836 164 A CB 0.000 19.012 19.000 0.020 0.000 0.831 164 A HN 0.000 nan 8.150 nan 0.000 0.486