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 3ocq_1_A DATA FIRST_RESID 17 DATA SEQUENCE LDHEYWMRHA LTLAKRAWDE REVPVGAVLV HNHRVIGEGW NRPIGRHDPT DATA SEQUENCE AHAEIMALRQ GGLVLQNYRL LDTTLYVTLE PCVMCAGAMV HSRIGRVVFG DATA SEQUENCE ARDAKTGAAG SLIDVLHHPG MNHRVEIIEG VLRDECATLL SDFFRM 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.817 176.870 -0.088 0.000 1.165 17 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 17 L CB 0.000 42.090 42.059 0.052 0.000 0.961 18 D N 1.260 121.579 120.400 -0.135 0.000 2.904 18 D HA -0.216 4.424 4.640 -0.000 0.000 0.231 18 D C 1.194 177.516 176.300 0.035 0.000 1.185 18 D CA 0.760 54.722 54.000 -0.062 0.000 0.783 18 D CB -0.214 40.519 40.800 -0.112 0.000 0.961 18 D HN 0.403 nan 8.370 nan 0.000 0.409 19 H N 0.676 119.886 119.070 0.233 0.000 2.491 19 H HA -0.061 4.495 4.556 0.001 0.000 0.290 19 H C 1.678 177.112 175.328 0.177 0.000 1.050 19 H CA 1.438 57.691 56.048 0.341 0.000 1.309 19 H CB 0.315 30.309 29.762 0.388 0.000 1.392 19 H HN 0.477 nan 8.280 nan 0.000 0.554 20 E N 0.076 120.404 120.200 0.212 0.000 2.204 20 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 20 E C 1.866 178.495 176.600 0.048 0.000 0.989 20 E CA 0.484 56.956 56.400 0.121 0.000 0.824 20 E CB -0.159 29.593 29.700 0.086 0.000 0.756 20 E HN 0.468 nan 8.360 nan 0.000 0.477 21 Y N -0.915 119.297 120.300 -0.148 0.000 2.200 21 Y HA -0.210 4.340 4.550 0.000 0.000 0.290 21 Y C 1.416 177.131 175.900 -0.308 0.000 1.137 21 Y CA 1.557 59.480 58.100 -0.296 0.000 1.163 21 Y CB -0.335 37.827 38.460 -0.496 0.000 0.988 21 Y HN 0.080 nan 8.280 nan 0.000 0.518 22 W N -0.703 120.422 121.300 -0.292 0.000 2.418 22 W HA -0.153 4.506 4.660 -0.001 0.000 0.292 22 W C 2.368 178.647 176.519 -0.402 0.000 1.213 22 W CA 0.692 57.694 57.345 -0.571 0.000 1.283 22 W CB -0.353 28.402 29.460 -1.175 0.000 1.119 22 W HN 0.102 nan 8.180 nan 0.000 0.542 23 M N 0.800 120.377 119.600 -0.038 0.000 2.213 23 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 23 M C 2.169 178.490 176.300 0.036 0.000 1.062 23 M CA 1.574 56.926 55.300 0.086 0.000 1.105 23 M CB -0.587 32.108 32.600 0.158 0.000 1.385 23 M HN -0.063 nan 8.290 nan 0.000 0.417 24 R N -1.687 118.797 120.500 -0.027 0.000 2.073 24 R HA -0.230 4.110 4.340 -0.000 0.000 0.234 24 R C 2.278 178.547 176.300 -0.051 0.000 1.134 24 R CA 2.063 58.132 56.100 -0.052 0.000 0.952 24 R CB -0.542 29.702 30.300 -0.094 0.000 0.850 24 R HN 0.519 nan 8.270 nan 0.000 0.433 25 H N 0.140 119.112 119.070 -0.164 0.000 2.319 25 H HA -0.053 4.503 4.556 0.000 0.000 0.299 25 H C 1.778 177.102 175.328 -0.006 0.000 1.092 25 H CA 2.266 58.256 56.048 -0.096 0.000 1.302 25 H CB -0.275 29.438 29.762 -0.081 0.000 1.373 25 H HN 0.381 nan 8.280 nan 0.000 0.497 26 A N 0.430 123.267 122.820 0.027 0.000 1.917 26 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 26 A C 2.562 180.130 177.584 -0.027 0.000 1.182 26 A CA 1.750 53.804 52.037 0.029 0.000 0.633 26 A CB -0.977 18.108 19.000 0.141 0.000 0.819 26 A HN 0.494 nan 8.150 nan 0.000 0.448 27 L N -0.960 120.244 121.223 -0.031 0.000 2.093 27 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 27 L C 2.776 179.581 176.870 -0.108 0.000 1.085 27 L CA 1.615 56.425 54.840 -0.049 0.000 0.755 27 L CB -0.735 41.299 42.059 -0.041 0.000 0.904 27 L HN 0.352 nan 8.230 nan 0.000 0.435 28 T N 0.300 114.760 114.554 -0.156 0.000 2.720 28 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 28 T C 1.904 176.450 174.700 -0.258 0.000 1.037 28 T CA 1.375 63.349 62.100 -0.210 0.000 1.144 28 T CB -0.226 68.497 68.868 -0.241 0.000 0.864 28 T HN 0.219 nan 8.240 nan 0.000 0.444 29 L N 0.589 121.654 121.223 -0.264 0.000 2.093 29 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 29 L C 3.050 179.834 176.870 -0.144 0.000 1.085 29 L CA 0.973 55.679 54.840 -0.223 0.000 0.755 29 L CB -0.693 41.366 42.059 0.000 0.000 0.904 29 L HN 0.225 nan 8.230 nan 0.000 0.435 30 A N 0.512 123.298 122.820 -0.056 0.000 1.940 30 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 30 A C 2.302 179.872 177.584 -0.025 0.000 1.176 30 A CA 1.659 53.692 52.037 -0.007 0.000 0.631 30 A CB -0.317 18.686 19.000 0.004 0.000 0.814 30 A HN 0.356 nan 8.150 nan 0.000 0.446 31 K N -0.738 119.607 120.400 -0.092 0.000 2.217 31 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 31 K C 2.187 178.745 176.600 -0.069 0.000 1.051 31 K CA 1.069 57.312 56.287 -0.074 0.000 0.952 31 K CB -0.112 32.291 32.500 -0.162 0.000 0.736 31 K HN 0.384 nan 8.250 nan 0.000 0.453 32 R N 0.935 121.272 120.500 -0.273 0.000 2.080 32 R HA -0.133 4.207 4.340 -0.000 0.000 0.236 32 R C 2.424 178.553 176.300 -0.286 0.000 1.137 32 R CA 1.618 57.440 56.100 -0.462 0.000 0.943 32 R CB -0.562 29.064 30.300 -1.124 0.000 0.846 32 R HN 0.194 nan 8.270 nan 0.000 0.431 33 A N 1.083 123.789 122.820 -0.190 0.000 1.917 33 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 33 A C 1.937 179.569 177.584 0.080 0.000 1.182 33 A CA 1.477 53.559 52.037 0.075 0.000 0.633 33 A CB -1.042 18.040 19.000 0.136 0.000 0.819 33 A HN 0.678 nan 8.150 nan 0.000 0.448 34 W N 1.356 122.605 121.300 -0.084 0.000 2.355 34 W HA -0.169 4.490 4.660 -0.002 0.000 0.309 34 W C 0.805 177.325 176.519 0.002 0.000 1.206 34 W CA 2.065 59.398 57.345 -0.020 0.000 1.284 34 W CB -0.521 28.930 29.460 -0.014 0.000 1.145 34 W HN 0.421 nan 8.180 nan 0.000 0.502 35 D N 0.341 120.885 120.400 0.240 0.000 2.263 35 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 35 D C 1.588 177.892 176.300 0.005 0.000 0.971 35 D CA 1.354 55.423 54.000 0.115 0.000 0.867 35 D CB -0.419 40.433 40.800 0.085 0.000 0.929 35 D HN 0.456 nan 8.370 nan 0.000 0.492 36 E N 0.123 120.328 120.200 0.008 0.000 2.489 36 E HA 0.121 4.471 4.350 -0.000 0.000 0.193 36 E C -0.014 176.576 176.600 -0.018 0.000 1.057 36 E CA -0.168 56.240 56.400 0.013 0.000 0.866 36 E CB 0.224 29.969 29.700 0.075 0.000 0.916 36 E HN 0.153 nan 8.360 nan 0.000 0.500 37 R N 1.057 121.516 120.500 -0.067 0.000 3.651 37 R HA -0.128 4.212 4.340 -0.000 0.000 0.292 37 R C -0.667 175.651 176.300 0.029 0.000 1.161 37 R CA 0.613 56.679 56.100 -0.056 0.000 0.787 37 R CB -1.525 28.729 30.300 -0.077 0.000 1.249 37 R HN 0.157 nan 8.270 nan 0.000 0.476 38 E N 0.448 120.618 120.200 -0.050 0.000 2.202 38 E HA 0.273 4.623 4.350 -0.000 0.000 0.272 38 E C 0.353 176.652 176.600 -0.501 0.000 0.951 38 E CA -0.919 55.392 56.400 -0.149 0.000 0.813 38 E CB 1.652 31.321 29.700 -0.051 0.000 1.151 38 E HN -0.039 nan 8.360 nan 0.000 0.398 39 V N 3.845 123.319 119.914 -0.733 0.000 2.678 39 V HA -0.043 4.077 4.120 -0.000 0.000 0.304 39 V C -1.876 173.899 176.094 -0.532 0.000 1.086 39 V CA -0.340 61.333 62.300 -1.046 0.000 1.246 39 V CB -0.548 30.927 31.823 -0.579 0.000 0.861 39 V HN 0.485 nan 8.190 nan 0.000 0.491 40 P HA 0.333 nan 4.420 nan 0.000 0.262 40 P C -0.793 176.482 177.300 -0.042 0.000 1.620 40 P CA -0.050 62.995 63.100 -0.092 0.000 1.089 40 P CB 0.739 32.511 31.700 0.120 0.000 1.601 41 V N 3.030 122.925 119.914 -0.032 0.000 2.604 41 V HA 0.783 4.903 4.120 -0.000 0.000 0.305 41 V C 0.714 176.854 176.094 0.078 0.000 1.043 41 V CA -0.524 61.781 62.300 0.008 0.000 0.888 41 V CB 2.235 34.031 31.823 -0.044 0.000 0.995 41 V HN 0.545 nan 8.190 nan 0.000 0.429 42 G N 2.043 110.897 108.800 0.091 0.000 2.498 42 G HA2 0.883 4.843 3.960 -0.000 0.000 0.312 42 G HA3 0.883 4.843 3.960 -0.000 0.000 0.312 42 G C -1.064 173.917 174.900 0.135 0.000 1.230 42 G CA -0.345 44.837 45.100 0.137 0.000 0.968 42 G HN 1.199 nan 8.290 nan 0.000 0.481 43 A N -0.577 122.340 122.820 0.161 0.000 2.549 43 A HA 0.826 5.146 4.320 -0.000 0.000 0.297 43 A C -1.393 176.304 177.584 0.188 0.000 1.061 43 A CA -0.642 51.494 52.037 0.165 0.000 0.690 43 A CB 2.067 21.144 19.000 0.127 0.000 1.287 43 A HN 2.033 nan 8.150 nan 0.000 0.402 44 V N 2.284 122.332 119.914 0.224 0.000 2.760 44 V HA 0.759 4.879 4.120 -0.000 0.000 0.309 44 V C -1.801 174.384 176.094 0.152 0.000 1.077 44 V CA -0.684 61.742 62.300 0.210 0.000 0.910 44 V CB 1.634 33.636 31.823 0.298 0.000 1.008 44 V HN 1.176 nan 8.190 nan 0.000 0.424 45 L N 7.056 128.317 121.223 0.065 0.000 2.282 45 L HA 0.762 5.102 4.340 -0.000 0.000 0.288 45 L C -0.699 176.122 176.870 -0.083 0.000 1.033 45 L CA 0.141 54.983 54.840 0.004 0.000 0.807 45 L CB 1.635 43.690 42.059 -0.006 0.000 1.209 45 L HN 0.588 nan 8.230 nan 0.000 0.423 46 V N 4.452 124.280 119.914 -0.143 0.000 2.495 46 V HA 0.461 4.581 4.120 -0.000 0.000 0.298 46 V C -1.077 174.953 176.094 -0.107 0.000 1.031 46 V CA -0.680 61.440 62.300 -0.300 0.000 0.871 46 V CB 1.444 32.862 31.823 -0.674 0.000 0.988 46 V HN 0.808 nan 8.190 nan 0.000 0.432 47 H N 3.331 122.291 119.070 -0.184 0.000 2.689 47 H HA 0.384 4.940 4.556 -0.000 0.000 0.346 47 H C 0.294 175.572 175.328 -0.085 0.000 1.037 47 H CA -0.852 55.126 56.048 -0.117 0.000 1.234 47 H CB 0.879 30.598 29.762 -0.071 0.000 1.572 47 H HN 0.773 nan 8.280 nan 0.000 0.524 48 N N 4.167 122.646 118.700 -0.367 0.000 2.716 48 N HA -0.281 4.459 4.740 -0.000 0.000 0.250 48 N C -0.716 174.827 175.510 0.055 0.000 1.033 48 N CA 0.849 53.777 53.050 -0.203 0.000 0.727 48 N CB -1.106 37.230 38.487 -0.253 0.000 0.950 48 N HN 0.899 nan 8.380 nan 0.000 0.541 49 H N -5.624 113.480 119.070 0.056 0.000 3.080 49 H HA -0.210 4.346 4.556 0.000 0.000 0.254 49 H C 0.778 176.292 175.328 0.311 0.000 1.179 49 H CA 1.644 57.843 56.048 0.252 0.000 1.144 49 H CB -1.705 28.202 29.762 0.243 0.000 1.261 49 H HN 0.711 nan 8.280 nan 0.000 0.333 50 R N 0.604 121.197 120.500 0.154 0.000 2.637 50 R HA 0.762 5.102 4.340 -0.000 0.000 0.291 50 R C -0.291 175.983 176.300 -0.044 0.000 0.963 50 R CA -0.167 56.019 56.100 0.143 0.000 0.901 50 R CB 0.980 31.352 30.300 0.119 0.000 1.160 50 R HN 0.148 nan 8.270 nan 0.000 0.457 51 V N 3.345 123.252 119.914 -0.012 0.000 2.572 51 V HA 0.203 4.323 4.120 -0.000 0.000 0.291 51 V C 1.278 177.375 176.094 0.004 0.000 1.039 51 V CA 0.946 63.200 62.300 -0.077 0.000 1.055 51 V CB 0.937 32.772 31.823 0.019 0.000 0.969 51 V HN 0.876 nan 8.190 nan 0.000 0.482 52 I N 1.829 122.396 120.570 -0.004 0.000 4.240 52 I HA 0.691 4.860 4.170 -0.000 0.000 0.331 52 I C 0.657 176.786 176.117 0.020 0.000 1.381 52 I CA 0.037 61.350 61.300 0.021 0.000 1.136 52 I CB 0.762 38.775 38.000 0.022 0.000 1.137 52 I HN 0.583 nan 8.210 nan 0.000 0.411 53 G N 0.930 109.747 108.800 0.029 0.000 2.742 53 G HA2 0.619 4.579 3.960 -0.000 0.000 0.296 53 G HA3 0.619 4.579 3.960 -0.000 0.000 0.296 53 G C -1.782 173.174 174.900 0.092 0.000 1.436 53 G CA -0.446 44.681 45.100 0.046 0.000 0.928 53 G HN 0.178 nan 8.290 nan 0.000 0.520 54 E N -0.652 119.618 120.200 0.116 0.000 2.277 54 E HA 0.723 5.073 4.350 -0.000 0.000 0.266 54 E C -0.332 176.333 176.600 0.108 0.000 0.901 54 E CA -1.115 55.397 56.400 0.186 0.000 0.782 54 E CB 2.855 32.734 29.700 0.299 0.000 1.228 54 E HN 0.758 nan 8.360 nan 0.000 0.424 55 G N 1.255 110.148 108.800 0.154 0.000 2.718 55 G HA2 0.601 4.561 3.960 -0.000 0.000 0.295 55 G HA3 0.601 4.561 3.960 -0.000 0.000 0.295 55 G C -2.034 173.005 174.900 0.231 0.000 1.421 55 G CA -0.840 44.269 45.100 0.015 0.000 0.902 55 G HN 0.527 nan 8.290 nan 0.000 0.501 56 W N 0.146 121.448 121.300 0.003 0.000 3.083 56 W HA 0.684 5.343 4.660 -0.001 0.000 0.333 56 W C -0.696 175.811 176.519 -0.021 0.000 1.217 56 W CA -1.563 55.773 57.345 -0.015 0.000 1.170 56 W CB 1.183 30.629 29.460 -0.022 0.000 1.437 56 W HN 0.552 nan 8.180 nan 0.000 0.557 57 N N 2.073 120.873 118.700 0.167 0.000 2.452 57 N HA 0.187 4.927 4.740 -0.000 0.000 0.266 57 N C -0.029 175.516 175.510 0.059 0.000 1.209 57 N CA 0.042 53.106 53.050 0.024 0.000 0.929 57 N CB 0.420 38.862 38.487 -0.075 0.000 1.063 57 N HN 0.585 nan 8.380 nan 0.000 0.472 58 R N 3.420 123.918 120.500 -0.002 0.000 2.583 58 R HA 0.231 4.571 4.340 -0.000 0.000 0.329 58 R C -2.326 173.962 176.300 -0.019 0.000 1.166 58 R CA -0.909 55.190 56.100 -0.002 0.000 1.264 58 R CB 0.637 30.929 30.300 -0.014 0.000 1.324 58 R HN 0.403 nan 8.270 nan 0.000 0.684 59 P HA -0.084 nan 4.420 nan 0.000 0.216 59 P C 1.509 178.803 177.300 -0.011 0.000 1.153 59 P CA 0.847 63.962 63.100 0.024 0.000 0.844 59 P CB 0.315 32.064 31.700 0.082 0.000 0.787 60 I N 0.017 120.578 120.570 -0.015 0.000 2.142 60 I HA -0.150 4.020 4.170 -0.000 0.000 0.240 60 I C 2.758 178.790 176.117 -0.142 0.000 1.078 60 I CA 1.929 63.216 61.300 -0.022 0.000 1.343 60 I CB -1.350 36.649 38.000 -0.001 0.000 1.046 60 I HN -0.004 nan 8.210 nan 0.000 0.405 61 G N 0.763 109.475 108.800 -0.147 0.000 2.418 61 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 61 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 61 G C 1.643 176.320 174.900 -0.370 0.000 1.158 61 G CA 0.267 45.231 45.100 -0.226 0.000 0.771 61 G HN 0.174 nan 8.290 nan 0.000 0.545 62 R N 0.227 120.588 120.500 -0.231 0.000 2.323 62 R HA 0.030 4.370 4.340 -0.000 0.000 0.198 62 R C 0.166 176.386 176.300 -0.133 0.000 0.988 62 R CA 0.041 56.035 56.100 -0.176 0.000 1.041 62 R CB -0.661 29.587 30.300 -0.087 0.000 0.926 62 R HN 0.556 nan 8.270 nan 0.000 0.476 63 H N 0.365 119.437 119.070 0.003 0.000 2.626 63 H HA -0.190 4.365 4.556 -0.000 0.000 0.317 63 H C -0.589 174.736 175.328 -0.005 0.000 1.140 63 H CA 1.042 57.091 56.048 0.001 0.000 1.134 63 H CB -1.406 28.356 29.762 -0.000 0.000 1.486 63 H HN 0.215 nan 8.280 nan 0.000 0.417 64 D N 0.474 120.908 120.400 0.055 0.000 2.402 64 D HA 0.183 4.823 4.640 -0.000 0.000 0.252 64 D C -1.446 174.860 176.300 0.011 0.000 1.294 64 D CA -1.909 52.105 54.000 0.022 0.000 0.948 64 D CB 1.417 42.213 40.800 -0.007 0.000 1.202 64 D HN 0.023 nan 8.370 nan 0.000 0.561 65 P HA -0.104 nan 4.420 nan 0.000 0.222 65 P C 1.018 178.273 177.300 -0.075 0.000 1.147 65 P CA 0.940 64.035 63.100 -0.008 0.000 0.790 65 P CB 0.011 31.703 31.700 -0.013 0.000 0.780 66 T N -3.747 110.755 114.554 -0.086 0.000 3.129 66 T HA 0.312 4.662 4.350 -0.000 0.000 0.251 66 T C 1.247 175.881 174.700 -0.110 0.000 1.117 66 T CA 0.102 62.114 62.100 -0.147 0.000 1.034 66 T CB -0.633 68.175 68.868 -0.100 0.000 0.968 66 T HN 0.027 nan 8.240 nan 0.000 0.526 67 A N 1.478 124.285 122.820 -0.022 0.000 3.135 67 A HA 0.323 4.643 4.320 -0.000 0.000 0.253 67 A C 0.100 177.751 177.584 0.111 0.000 1.638 67 A CA -0.643 51.395 52.037 0.001 0.000 1.295 67 A CB -1.024 17.956 19.000 -0.033 0.000 1.106 67 A HN 0.758 nan 8.150 nan 0.000 0.648 68 H N -0.444 118.592 119.070 -0.057 0.000 2.607 68 H HA 0.307 4.862 4.556 -0.001 0.000 0.367 68 H C 1.719 177.014 175.328 -0.054 0.000 1.181 68 H CA -0.306 55.716 56.048 -0.044 0.000 1.402 68 H CB 1.290 31.036 29.762 -0.027 0.000 1.474 68 H HN 0.482 nan 8.280 nan 0.000 0.596 69 A N 2.735 125.598 122.820 0.071 0.000 1.884 69 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 69 A C 2.064 179.677 177.584 0.049 0.000 1.197 69 A CA 2.301 54.367 52.037 0.048 0.000 0.637 69 A CB -0.594 18.449 19.000 0.072 0.000 0.827 69 A HN 0.841 nan 8.150 nan 0.000 0.450 70 E N -0.228 120.015 120.200 0.072 0.000 2.077 70 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 70 E C 1.897 178.514 176.600 0.029 0.000 0.989 70 E CA 1.235 57.668 56.400 0.054 0.000 0.800 70 E CB -0.256 29.479 29.700 0.058 0.000 0.746 70 E HN 0.574 nan 8.360 nan 0.000 0.452 71 I N 0.612 121.199 120.570 0.028 0.000 2.226 71 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 71 I C 2.377 178.476 176.117 -0.030 0.000 1.100 71 I CA 1.454 62.750 61.300 -0.007 0.000 1.374 71 I CB -0.841 37.145 38.000 -0.024 0.000 1.057 71 I HN 0.283 nan 8.210 nan 0.000 0.413 72 M N 0.533 120.103 119.600 -0.050 0.000 2.132 72 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 72 M C 2.309 178.569 176.300 -0.068 0.000 1.065 72 M CA 1.999 57.238 55.300 -0.101 0.000 1.122 72 M CB -0.044 32.435 32.600 -0.202 0.000 1.365 72 M HN 0.168 nan 8.290 nan 0.000 0.411 73 A N 0.403 123.207 122.820 -0.028 0.000 1.969 73 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 73 A C 1.950 179.531 177.584 -0.004 0.000 1.169 73 A CA 1.201 53.240 52.037 0.003 0.000 0.635 73 A CB -0.812 18.214 19.000 0.044 0.000 0.810 73 A HN 0.584 nan 8.150 nan 0.000 0.445 74 L N -0.962 120.256 121.223 -0.008 0.000 2.109 74 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 74 L C 2.805 179.665 176.870 -0.017 0.000 1.086 74 L CA 0.873 55.705 54.840 -0.013 0.000 0.760 74 L CB -0.466 41.589 42.059 -0.006 0.000 0.910 74 L HN 0.320 nan 8.230 nan 0.000 0.437 75 R N 0.132 120.619 120.500 -0.021 0.000 2.083 75 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 75 R C 2.205 178.492 176.300 -0.022 0.000 1.137 75 R CA 1.462 57.548 56.100 -0.023 0.000 0.951 75 R CB -0.599 29.680 30.300 -0.036 0.000 0.851 75 R HN 0.547 nan 8.270 nan 0.000 0.434 76 Q N -0.228 119.557 119.800 -0.025 0.000 2.096 76 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 76 Q C 2.284 178.277 176.000 -0.011 0.000 0.982 76 Q CA 1.577 57.371 55.803 -0.014 0.000 0.850 76 Q CB -0.376 28.360 28.738 -0.005 0.000 0.901 76 Q HN 0.506 nan 8.270 nan 0.000 0.422 77 G N 0.821 109.611 108.800 -0.018 0.000 2.440 77 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 77 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 77 G C 1.408 176.282 174.900 -0.044 0.000 1.154 77 G CA 0.880 45.959 45.100 -0.035 0.000 0.767 77 G HN 0.477 nan 8.290 nan 0.000 0.552 78 G N 0.757 109.537 108.800 -0.033 0.000 2.440 78 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 78 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 78 G C 1.683 176.576 174.900 -0.011 0.000 1.154 78 G CA 0.931 46.019 45.100 -0.020 0.000 0.767 78 G HN 0.303 nan 8.290 nan 0.000 0.552 79 L N 0.473 121.691 121.223 -0.008 0.000 2.046 79 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 79 L C 3.133 180.002 176.870 -0.001 0.000 1.077 79 L CA 0.815 55.654 54.840 -0.003 0.000 0.747 79 L CB -1.033 41.024 42.059 -0.002 0.000 0.896 79 L HN 0.119 nan 8.230 nan 0.000 0.432 80 V N -0.816 119.096 119.914 -0.004 0.000 2.358 80 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 80 V C 2.259 178.351 176.094 -0.003 0.000 1.047 80 V CA 1.214 63.516 62.300 0.004 0.000 1.035 80 V CB -0.266 31.562 31.823 0.009 0.000 0.658 80 V HN 0.322 nan 8.190 nan 0.000 0.452 81 L N -0.390 120.817 121.223 -0.028 0.000 2.558 81 L HA 0.105 4.445 4.340 -0.000 0.000 0.225 81 L C 0.854 177.708 176.870 -0.028 0.000 1.128 81 L CA 0.164 54.979 54.840 -0.043 0.000 0.868 81 L CB -0.181 41.811 42.059 -0.112 0.000 1.006 81 L HN 0.330 nan 8.230 nan 0.000 0.454 82 Q N 0.985 120.778 119.800 -0.012 0.000 2.451 82 Q HA -0.245 4.095 4.340 -0.000 0.000 0.305 82 Q C -0.646 175.356 176.000 0.004 0.000 1.345 82 Q CA 0.783 56.587 55.803 0.001 0.000 0.854 82 Q CB -1.880 26.861 28.738 0.006 0.000 1.162 82 Q HN 0.543 nan 8.270 nan 0.000 0.440 83 N N -0.914 117.784 118.700 -0.004 0.000 2.521 83 N HA 0.107 4.847 4.740 -0.000 0.000 0.269 83 N C 0.182 175.686 175.510 -0.010 0.000 1.079 83 N CA -0.326 52.714 53.050 -0.016 0.000 0.980 83 N CB 0.746 39.171 38.487 -0.103 0.000 1.667 83 N HN 0.135 nan 8.380 nan 0.000 0.498 84 Y N 1.327 121.592 120.300 -0.059 0.000 2.457 84 Y HA 0.328 4.878 4.550 -0.000 0.000 0.292 84 Y C 0.383 176.239 175.900 -0.073 0.000 1.125 84 Y CA 0.316 58.378 58.100 -0.064 0.000 1.254 84 Y CB 0.209 38.631 38.460 -0.063 0.000 1.012 84 Y HN 0.093 nan 8.280 nan 0.000 0.555 85 R N 1.900 121.948 120.500 -0.753 0.000 2.297 85 R HA 0.403 4.743 4.340 -0.000 0.000 0.308 85 R C -0.905 175.199 176.300 -0.325 0.000 1.029 85 R CA -0.463 55.300 56.100 -0.563 0.000 0.929 85 R CB 1.274 31.191 30.300 -0.638 0.000 1.046 85 R HN 0.340 nan 8.270 nan 0.000 0.461 86 L N 5.148 126.216 121.223 -0.258 0.000 2.825 86 L HA 0.319 4.659 4.340 -0.000 0.000 0.236 86 L C -0.052 176.692 176.870 -0.210 0.000 1.301 86 L CA -0.356 54.346 54.840 -0.230 0.000 0.977 86 L CB 0.199 42.154 42.059 -0.173 0.000 1.300 86 L HN 0.385 nan 8.230 nan 0.000 0.486 87 L N 1.531 122.634 121.223 -0.199 0.000 2.499 87 L HA 0.051 4.391 4.340 -0.000 0.000 0.273 87 L C 0.484 177.328 176.870 -0.043 0.000 1.195 87 L CA 0.214 54.987 54.840 -0.110 0.000 0.882 87 L CB 0.095 42.106 42.059 -0.081 0.000 1.133 87 L HN 0.537 nan 8.230 nan 0.000 0.483 88 D N -0.372 120.039 120.400 0.018 0.000 3.090 88 D HA -0.140 4.500 4.640 -0.000 0.000 0.215 88 D C 0.568 176.917 176.300 0.082 0.000 1.140 88 D CA 1.277 55.318 54.000 0.068 0.000 0.937 88 D CB -1.172 39.691 40.800 0.105 0.000 1.108 88 D HN 0.831 nan 8.370 nan 0.000 0.420 89 T N -2.103 112.466 114.554 0.025 0.000 2.882 89 T HA 0.532 4.882 4.350 -0.000 0.000 0.287 89 T C 0.397 175.075 174.700 -0.037 0.000 1.014 89 T CA -0.234 61.869 62.100 0.005 0.000 1.049 89 T CB 2.186 71.017 68.868 -0.062 0.000 1.001 89 T HN -0.064 nan 8.240 nan 0.000 0.525 90 T N 2.343 116.851 114.554 -0.076 0.000 2.812 90 T HA 0.494 4.844 4.350 -0.000 0.000 0.282 90 T C -0.860 173.728 174.700 -0.187 0.000 0.990 90 T CA -0.641 61.359 62.100 -0.166 0.000 0.960 90 T CB 1.068 69.812 68.868 -0.207 0.000 0.948 90 T HN 0.636 nan 8.240 nan 0.000 0.438 91 L N 4.830 125.935 121.223 -0.196 0.000 2.265 91 L HA 0.538 4.878 4.340 -0.000 0.000 0.289 91 L C -1.463 175.310 176.870 -0.162 0.000 1.033 91 L CA -0.483 54.298 54.840 -0.098 0.000 0.814 91 L CB 0.044 42.083 42.059 -0.033 0.000 1.203 91 L HN 0.573 nan 8.230 nan 0.000 0.423 92 Y N 4.155 124.482 120.300 0.045 0.000 2.323 92 Y HA 0.644 5.193 4.550 -0.000 0.000 0.331 92 Y C -0.007 175.960 175.900 0.111 0.000 1.092 92 Y CA -0.284 57.876 58.100 0.098 0.000 1.150 92 Y CB 1.882 40.428 38.460 0.143 0.000 1.200 92 Y HN 0.444 nan 8.280 nan 0.000 0.472 93 V N 2.705 122.776 119.914 0.263 0.000 2.932 93 V HA 0.204 4.324 4.120 -0.000 0.000 0.307 93 V C 0.521 176.741 176.094 0.211 0.000 1.147 93 V CA -0.271 62.152 62.300 0.205 0.000 0.951 93 V CB 2.228 34.136 31.823 0.141 0.000 1.031 93 V HN 0.934 nan 8.190 nan 0.000 0.426 94 T N 3.566 118.214 114.554 0.157 0.000 3.035 94 T HA 0.100 4.450 4.350 -0.000 0.000 0.268 94 T C 0.195 174.982 174.700 0.145 0.000 1.109 94 T CA 1.169 63.354 62.100 0.141 0.000 1.119 94 T CB -0.134 68.790 68.868 0.092 0.000 0.900 94 T HN 0.611 nan 8.240 nan 0.000 0.503 95 L N 0.682 121.974 121.223 0.115 0.000 2.422 95 L HA 0.477 4.817 4.340 -0.000 0.000 0.264 95 L C -0.481 176.340 176.870 -0.082 0.000 0.984 95 L CA -0.957 53.916 54.840 0.056 0.000 0.819 95 L CB 2.266 44.333 42.059 0.012 0.000 1.330 95 L HN 0.178 nan 8.230 nan 0.000 0.410 96 E N 5.433 125.401 120.200 -0.387 0.000 2.829 96 E HA -0.013 4.337 4.350 -0.000 0.000 0.264 96 E C -2.182 174.176 176.600 -0.404 0.000 0.922 96 E CA -0.798 55.035 56.400 -0.944 0.000 0.960 96 E CB 0.465 29.545 29.700 -1.033 0.000 0.918 96 E HN 0.361 nan 8.360 nan 0.000 0.497 97 P HA -0.006 nan 4.420 nan 0.000 0.275 97 P C 0.137 177.386 177.300 -0.085 0.000 1.228 97 P CA -0.537 62.494 63.100 -0.115 0.000 0.786 97 P CB 0.492 32.156 31.700 -0.060 0.000 0.927 98 C N 1.065 120.364 119.300 -0.001 0.000 2.560 98 C HA 0.221 4.681 4.460 -0.000 0.000 0.334 98 C C 2.135 177.122 174.990 -0.005 0.000 1.404 98 C CA -0.461 58.567 59.018 0.017 0.000 2.410 98 C CB -0.739 27.069 27.740 0.112 0.000 2.268 98 C HN 0.443 nan 8.230 nan 0.000 0.673 99 V N 1.742 121.650 119.914 -0.010 0.000 2.343 99 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 99 V C 2.608 178.681 176.094 -0.036 0.000 1.051 99 V CA 2.739 65.023 62.300 -0.027 0.000 1.036 99 V CB -0.986 30.821 31.823 -0.026 0.000 0.654 99 V HN 0.975 nan 8.190 nan 0.000 0.451 100 M N -0.720 118.855 119.600 -0.041 0.000 2.086 100 M HA -0.232 4.248 4.480 -0.000 0.000 0.261 100 M C 2.198 178.470 176.300 -0.047 0.000 1.067 100 M CA 2.423 57.685 55.300 -0.063 0.000 1.116 100 M CB -0.385 32.139 32.600 -0.127 0.000 1.348 100 M HN 0.455 nan 8.290 nan 0.000 0.407 101 C N 0.547 119.832 119.300 -0.025 0.000 2.450 101 C HA 0.092 4.552 4.460 -0.000 0.000 0.279 101 C C 3.014 177.997 174.990 -0.012 0.000 1.335 101 C CA 0.681 59.699 59.018 -0.001 0.000 1.749 101 C CB -1.497 26.273 27.740 0.050 0.000 1.963 101 C HN 0.747 nan 8.230 nan 0.000 0.501 102 A N 1.201 124.007 122.820 -0.024 0.000 1.902 102 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 102 A C 2.403 179.951 177.584 -0.060 0.000 1.181 102 A CA 2.105 54.120 52.037 -0.037 0.000 0.623 102 A CB -1.234 17.742 19.000 -0.039 0.000 0.818 102 A HN 0.531 nan 8.150 nan 0.000 0.443 103 G N -0.588 108.166 108.800 -0.077 0.000 2.418 103 G HA2 0.018 3.978 3.960 -0.000 0.000 0.217 103 G HA3 0.018 3.978 3.960 -0.000 0.000 0.217 103 G C 1.739 176.560 174.900 -0.132 0.000 1.158 103 G CA 1.429 46.444 45.100 -0.141 0.000 0.771 103 G HN 0.792 nan 8.290 nan 0.000 0.545 104 A N 0.766 123.575 122.820 -0.019 0.000 1.883 104 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 104 A C 2.470 180.067 177.584 0.021 0.000 1.186 104 A CA 1.924 53.988 52.037 0.045 0.000 0.624 104 A CB -0.391 18.626 19.000 0.028 0.000 0.822 104 A HN 0.388 nan 8.150 nan 0.000 0.444 105 M N -0.789 118.805 119.600 -0.010 0.000 2.117 105 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 105 M C 2.097 178.387 176.300 -0.017 0.000 1.065 105 M CA 1.443 56.737 55.300 -0.011 0.000 1.114 105 M CB -0.497 32.099 32.600 -0.008 0.000 1.361 105 M HN 0.247 nan 8.290 nan 0.000 0.408 106 V N -0.443 119.443 119.914 -0.047 0.000 2.332 106 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 106 V C 2.375 178.416 176.094 -0.088 0.000 1.055 106 V CA 1.817 64.086 62.300 -0.052 0.000 1.038 106 V CB -1.049 30.695 31.823 -0.132 0.000 0.651 106 V HN 0.432 nan 8.190 nan 0.000 0.450 107 H N -0.045 119.011 119.070 -0.024 0.000 2.387 107 H HA -0.051 4.505 4.556 0.000 0.000 0.299 107 H C 2.554 177.850 175.328 -0.054 0.000 1.090 107 H CA 1.673 57.711 56.048 -0.018 0.000 1.332 107 H CB -0.325 29.443 29.762 0.010 0.000 1.386 107 H HN 0.390 nan 8.280 nan 0.000 0.516 108 S N 0.730 116.456 115.700 0.045 0.000 2.515 108 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 108 S C 0.773 175.249 174.600 -0.206 0.000 0.987 108 S CA 0.058 58.224 58.200 -0.056 0.000 0.936 108 S CB 0.163 63.339 63.200 -0.040 0.000 0.766 108 S HN 0.344 nan 8.310 nan 0.000 0.528 109 R N 0.717 121.012 120.500 -0.342 0.000 3.525 109 R HA -0.170 4.170 4.340 -0.000 0.000 0.276 109 R C 0.045 176.095 176.300 -0.416 0.000 1.116 109 R CA 0.514 56.119 56.100 -0.825 0.000 0.745 109 R CB -2.856 27.044 30.300 -0.666 0.000 1.185 109 R HN 0.700 nan 8.270 nan 0.000 0.454 110 I N -3.370 117.124 120.570 -0.127 0.000 2.892 110 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 110 I C 1.695 177.906 176.117 0.156 0.000 1.205 110 I CA 0.630 61.929 61.300 -0.001 0.000 1.409 110 I CB 0.744 38.734 38.000 -0.017 0.000 1.367 110 I HN 0.041 nan 8.210 nan 0.000 0.597 111 G N 4.919 113.765 108.800 0.077 0.000 2.394 111 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.215 111 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.215 111 G C 0.742 175.654 174.900 0.021 0.000 1.165 111 G CA 0.210 45.352 45.100 0.070 0.000 0.784 111 G HN 0.811 nan 8.290 nan 0.000 0.535 112 R N -1.460 119.030 120.500 -0.015 0.000 2.629 112 R HA 0.485 4.825 4.340 -0.000 0.000 0.266 112 R C -2.408 173.833 176.300 -0.099 0.000 1.051 112 R CA -0.597 55.469 56.100 -0.056 0.000 0.895 112 R CB 2.134 32.391 30.300 -0.072 0.000 1.246 112 R HN 0.020 nan 8.270 nan 0.000 0.459 113 V N 4.723 124.587 119.914 -0.083 0.000 2.487 113 V HA 0.589 4.709 4.120 -0.000 0.000 0.298 113 V C -1.272 174.751 176.094 -0.119 0.000 1.028 113 V CA -0.439 61.815 62.300 -0.077 0.000 0.860 113 V CB 1.876 33.723 31.823 0.041 0.000 0.991 113 V HN 0.543 nan 8.190 nan 0.000 0.427 114 V N 8.405 128.177 119.914 -0.237 0.000 2.409 114 V HA 0.589 4.709 4.120 -0.000 0.000 0.291 114 V C -0.336 175.766 176.094 0.014 0.000 1.020 114 V CA -0.476 61.676 62.300 -0.247 0.000 0.848 114 V CB 1.172 32.712 31.823 -0.471 0.000 0.990 114 V HN 0.838 nan 8.190 nan 0.000 0.430 115 F N 2.231 122.173 119.950 -0.013 0.000 2.579 115 F HA 0.947 5.474 4.527 -0.000 0.000 0.324 115 F C 0.752 176.586 175.800 0.056 0.000 1.058 115 F CA -0.481 57.541 58.000 0.038 0.000 0.944 115 F CB 1.450 40.465 39.000 0.025 0.000 1.245 115 F HN 0.498 nan 8.300 nan 0.000 0.477 116 G N 0.465 109.470 108.800 0.341 0.000 2.632 116 G HA2 0.423 4.383 3.960 -0.000 0.000 0.220 116 G HA3 0.423 4.383 3.960 -0.000 0.000 0.220 116 G C -0.009 175.044 174.900 0.255 0.000 1.439 116 G CA 0.192 45.418 45.100 0.210 0.000 0.934 116 G HN 0.965 nan 8.290 nan 0.000 0.536 117 A N -0.033 122.940 122.820 0.255 0.000 2.316 117 A HA 0.659 4.979 4.320 -0.000 0.000 0.284 117 A C 0.387 178.136 177.584 0.275 0.000 1.115 117 A CA -0.526 51.643 52.037 0.220 0.000 0.812 117 A CB 0.492 19.576 19.000 0.140 0.000 1.064 117 A HN 0.411 nan 8.150 nan 0.000 0.489 118 R N 0.708 121.352 120.500 0.240 0.000 2.594 118 R HA 0.162 4.502 4.340 -0.000 0.000 0.272 118 R C -0.989 175.326 176.300 0.024 0.000 1.074 118 R CA -0.273 55.909 56.100 0.137 0.000 1.105 118 R CB 0.586 30.982 30.300 0.160 0.000 1.008 118 R HN 0.749 nan 8.270 nan 0.000 0.472 119 D N 1.454 121.820 120.400 -0.056 0.000 2.485 119 D HA 0.197 4.837 4.640 -0.000 0.000 0.229 119 D C 0.532 176.810 176.300 -0.036 0.000 1.101 119 D CA -0.333 53.639 54.000 -0.046 0.000 0.906 119 D CB 1.259 42.015 40.800 -0.074 0.000 1.019 119 D HN 0.532 nan 8.370 nan 0.000 0.516 120 A N 4.458 127.268 122.820 -0.018 0.000 2.015 120 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 120 A C 1.961 179.535 177.584 -0.016 0.000 1.163 120 A CA 1.079 53.111 52.037 -0.008 0.000 0.646 120 A CB -0.062 18.936 19.000 -0.003 0.000 0.806 120 A HN 0.512 nan 8.150 nan 0.000 0.448 121 K N -1.171 119.214 120.400 -0.026 0.000 2.067 121 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 121 K C 1.200 177.789 176.600 -0.018 0.000 1.048 121 K CA 1.604 57.876 56.287 -0.024 0.000 0.954 121 K CB 0.041 32.520 32.500 -0.035 0.000 0.737 121 K HN 0.624 nan 8.250 nan 0.000 0.444 122 T N -2.350 112.191 114.554 -0.021 0.000 3.275 122 T HA 0.206 4.556 4.350 -0.000 0.000 0.298 122 T C 0.522 175.205 174.700 -0.029 0.000 0.988 122 T CA -0.566 61.525 62.100 -0.015 0.000 0.936 122 T CB 0.688 69.555 68.868 -0.001 0.000 1.159 122 T HN 0.074 nan 8.240 nan 0.000 0.519 123 G N 0.541 109.310 108.800 -0.052 0.000 2.441 123 G HA2 0.501 4.461 3.960 -0.000 0.000 0.243 123 G HA3 0.501 4.461 3.960 -0.000 0.000 0.243 123 G C 0.581 175.436 174.900 -0.076 0.000 1.281 123 G CA -0.227 44.814 45.100 -0.099 0.000 0.854 123 G HN 0.589 nan 8.290 nan 0.000 0.560 124 A N 1.476 124.243 122.820 -0.089 0.000 2.574 124 A HA 0.643 4.963 4.320 -0.000 0.000 0.283 124 A C 1.185 178.749 177.584 -0.032 0.000 1.270 124 A CA 0.486 52.496 52.037 -0.045 0.000 0.945 124 A CB 0.272 19.252 19.000 -0.033 0.000 1.127 124 A HN 1.442 nan 8.150 nan 0.000 0.522 125 A N -0.641 122.144 122.820 -0.058 0.000 3.201 125 A HA 0.545 4.865 4.320 -0.000 0.000 0.312 125 A C 1.148 178.791 177.584 0.098 0.000 1.011 125 A CA 0.342 52.400 52.037 0.035 0.000 0.987 125 A CB -0.921 18.115 19.000 0.059 0.000 1.060 125 A HN 1.716 nan 8.150 nan 0.000 0.505 126 G N -0.694 108.149 108.800 0.072 0.000 2.179 126 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 126 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 126 G C 1.067 176.000 174.900 0.054 0.000 0.990 126 G CA 0.676 45.822 45.100 0.077 0.000 0.646 126 G HN 0.600 nan 8.290 nan 0.000 0.517 127 S N -0.813 114.903 115.700 0.027 0.000 2.432 127 S HA 0.311 4.781 4.470 -0.000 0.000 0.203 127 S C 1.940 176.545 174.600 0.010 0.000 0.987 127 S CA 1.188 59.397 58.200 0.016 0.000 0.908 127 S CB -0.118 63.077 63.200 -0.009 0.000 0.883 127 S HN 0.545 nan 8.310 nan 0.000 0.577 128 L N 0.571 121.794 121.223 -0.000 0.000 2.168 128 L HA 0.530 4.870 4.340 -0.000 0.000 0.203 128 L C 0.318 177.197 176.870 0.015 0.000 1.078 128 L CA 1.300 56.143 54.840 0.004 0.000 0.780 128 L CB 0.134 42.192 42.059 -0.002 0.000 0.939 128 L HN 0.345 nan 8.230 nan 0.000 0.451 129 I N -1.437 119.145 120.570 0.019 0.000 2.918 129 I HA 0.259 4.429 4.170 -0.000 0.000 0.301 129 I C -1.744 174.400 176.117 0.045 0.000 1.312 129 I CA -0.724 60.598 61.300 0.037 0.000 1.007 129 I CB 1.983 40.001 38.000 0.030 0.000 1.281 129 I HN -0.128 nan 8.210 nan 0.000 0.440 130 D N 5.929 126.373 120.400 0.074 0.000 2.460 130 D HA 0.213 4.853 4.640 -0.000 0.000 0.268 130 D C 0.677 177.045 176.300 0.114 0.000 1.153 130 D CA -0.197 53.858 54.000 0.091 0.000 0.929 130 D CB 1.477 42.343 40.800 0.109 0.000 1.015 130 D HN 0.324 nan 8.370 nan 0.000 0.502 131 V N 3.246 123.201 119.914 0.068 0.000 2.594 131 V HA -0.188 3.932 4.120 -0.000 0.000 0.253 131 V C 2.384 178.492 176.094 0.024 0.000 1.069 131 V CA 1.241 63.565 62.300 0.041 0.000 1.082 131 V CB -0.251 31.558 31.823 -0.024 0.000 0.680 131 V HN 0.596 nan 8.190 nan 0.000 0.469 132 L N -0.955 120.269 121.223 0.003 0.000 2.395 132 L HA -0.007 4.333 4.340 -0.000 0.000 0.218 132 L C 1.424 178.103 176.870 -0.318 0.000 1.130 132 L CA 0.945 55.709 54.840 -0.127 0.000 0.826 132 L CB -0.283 41.703 42.059 -0.121 0.000 0.941 132 L HN 0.454 nan 8.230 nan 0.000 0.451 133 H N -2.516 116.576 119.070 0.037 0.000 2.637 133 H HA 0.183 4.738 4.556 -0.001 0.000 0.245 133 H C -0.319 175.032 175.328 0.038 0.000 1.190 133 H CA -0.294 55.766 56.048 0.020 0.000 0.934 133 H CB 0.338 30.100 29.762 0.000 0.000 1.950 133 H HN 0.124 nan 8.280 nan 0.000 0.614 134 H N 3.623 122.719 119.070 0.044 0.000 2.683 134 H HA 0.061 4.616 4.556 -0.001 0.000 0.339 134 H C -1.630 173.708 175.328 0.018 0.000 1.081 134 H CA -1.425 54.639 56.048 0.027 0.000 1.432 134 H CB 1.781 31.545 29.762 0.004 0.000 1.462 134 H HN 0.124 nan 8.280 nan 0.000 0.557 135 P HA 0.013 nan 4.420 nan 0.000 0.242 135 P C 0.823 178.176 177.300 0.088 0.000 1.197 135 P CA 0.822 63.905 63.100 -0.028 0.000 0.765 135 P CB 0.100 31.723 31.700 -0.127 0.000 0.936 136 G N -1.111 107.840 108.800 0.251 0.000 3.192 136 G HA2 0.145 4.105 3.960 -0.000 0.000 0.239 136 G HA3 0.145 4.105 3.960 -0.000 0.000 0.239 136 G C 0.586 175.546 174.900 0.099 0.000 1.084 136 G CA -0.128 45.068 45.100 0.160 0.000 0.784 136 G HN 0.028 nan 8.290 nan 0.000 0.540 137 M N 1.304 120.963 119.600 0.098 0.000 2.245 137 M HA 0.166 4.646 4.480 -0.000 0.000 0.344 137 M C 1.448 177.774 176.300 0.044 0.000 1.170 137 M CA -0.093 55.228 55.300 0.035 0.000 1.135 137 M CB -0.222 32.382 32.600 0.008 0.000 1.574 137 M HN 0.229 nan 8.290 nan 0.000 0.452 138 N N 1.508 120.239 118.700 0.052 0.000 2.521 138 N HA -0.043 4.697 4.740 -0.000 0.000 0.188 138 N C 0.113 175.691 175.510 0.114 0.000 1.146 138 N CA 0.681 53.773 53.050 0.071 0.000 0.893 138 N CB -0.145 38.385 38.487 0.072 0.000 0.975 138 N HN 0.759 nan 8.380 nan 0.000 0.451 139 H N -1.188 117.867 119.070 -0.025 0.000 2.947 139 H HA 0.652 5.208 4.556 -0.000 0.000 0.354 139 H C -1.334 173.950 175.328 -0.074 0.000 1.085 139 H CA -0.698 55.326 56.048 -0.040 0.000 1.253 139 H CB 1.251 30.987 29.762 -0.043 0.000 1.757 139 H HN 0.108 nan 8.280 nan 0.000 0.523 140 R N 3.137 123.283 120.500 -0.590 0.000 2.294 140 R HA 0.458 4.798 4.340 -0.000 0.000 0.319 140 R C -1.077 174.854 176.300 -0.615 0.000 0.984 140 R CA -0.677 55.122 56.100 -0.501 0.000 0.861 140 R CB 1.320 31.459 30.300 -0.268 0.000 1.104 140 R HN 0.395 nan 8.270 nan 0.000 0.451 141 V N 3.907 123.560 119.914 -0.434 0.000 2.407 141 V HA 0.218 4.338 4.120 -0.000 0.000 0.278 141 V C 0.346 176.338 176.094 -0.169 0.000 1.037 141 V CA -0.657 61.511 62.300 -0.219 0.000 0.900 141 V CB 1.337 33.106 31.823 -0.091 0.000 0.983 141 V HN 0.712 nan 8.190 nan 0.000 0.459 142 E N 4.343 124.523 120.200 -0.034 0.000 2.383 142 E HA 0.424 4.774 4.350 -0.000 0.000 0.264 142 E C -0.856 175.782 176.600 0.063 0.000 1.050 142 E CA -0.110 56.334 56.400 0.073 0.000 0.896 142 E CB 1.137 30.857 29.700 0.033 0.000 0.982 142 E HN 0.506 nan 8.360 nan 0.000 0.424 143 I N 2.863 123.493 120.570 0.100 0.000 2.509 143 I HA 0.412 4.582 4.170 -0.000 0.000 0.293 143 I C -0.436 175.637 176.117 -0.073 0.000 1.020 143 I CA -0.613 60.716 61.300 0.048 0.000 1.088 143 I CB 1.345 39.438 38.000 0.156 0.000 1.267 143 I HN 0.291 nan 8.210 nan 0.000 0.430 144 I N 5.372 125.824 120.570 -0.197 0.000 2.499 144 I HA 0.341 4.511 4.170 -0.000 0.000 0.288 144 I C -0.422 175.376 176.117 -0.531 0.000 1.048 144 I CA -0.467 60.658 61.300 -0.292 0.000 1.062 144 I CB 2.110 39.922 38.000 -0.315 0.000 1.238 144 I HN 0.666 nan 8.210 nan 0.000 0.426 145 E N 4.290 124.148 120.200 -0.568 0.000 2.281 145 E HA 0.685 5.035 4.350 -0.000 0.000 0.262 145 E C 0.520 176.877 176.600 -0.406 0.000 0.933 145 E CA -0.565 55.295 56.400 -0.900 0.000 0.809 145 E CB 2.079 31.265 29.700 -0.856 0.000 1.242 145 E HN 0.780 nan 8.360 nan 0.000 0.418 146 G N 0.286 108.918 108.800 -0.279 0.000 2.143 146 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.249 146 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.249 146 G C 0.055 174.940 174.900 -0.025 0.000 0.981 146 G CA 0.104 45.159 45.100 -0.075 0.000 0.665 146 G HN 0.424 nan 8.290 nan 0.000 0.528 147 V N 2.114 122.013 119.914 -0.026 0.000 2.508 147 V HA 0.370 4.490 4.120 -0.000 0.000 0.281 147 V C 1.824 177.965 176.094 0.079 0.000 1.041 147 V CA 0.541 62.871 62.300 0.051 0.000 1.016 147 V CB 1.080 32.966 31.823 0.106 0.000 0.984 147 V HN 0.693 nan 8.190 nan 0.000 0.478 148 L N 3.545 124.811 121.223 0.072 0.000 3.781 148 L HA -0.286 4.054 4.340 -0.000 0.000 0.426 148 L C 2.115 179.020 176.870 0.059 0.000 1.197 148 L CA 0.767 55.644 54.840 0.060 0.000 0.907 148 L CB -1.132 40.964 42.059 0.063 0.000 1.812 148 L HN 0.787 nan 8.230 nan 0.000 0.956 149 R N 0.555 121.088 120.500 0.055 0.000 2.113 149 R HA -0.220 4.120 4.340 -0.000 0.000 0.244 149 R C 1.548 177.884 176.300 0.061 0.000 1.142 149 R CA 2.389 58.528 56.100 0.064 0.000 0.953 149 R CB 0.009 30.340 30.300 0.052 0.000 0.860 149 R HN 0.521 nan 8.270 nan 0.000 0.438 150 D N -0.097 120.331 120.400 0.046 0.000 2.149 150 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 150 D C 1.813 178.133 176.300 0.034 0.000 0.972 150 D CA 0.780 54.803 54.000 0.039 0.000 0.835 150 D CB -0.079 40.738 40.800 0.029 0.000 0.966 150 D HN 0.358 nan 8.370 nan 0.000 0.476 151 E N 0.375 120.591 120.200 0.027 0.000 2.058 151 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 151 E C 2.354 178.968 176.600 0.023 0.000 0.997 151 E CA 0.748 57.156 56.400 0.014 0.000 0.801 151 E CB -0.115 29.590 29.700 0.008 0.000 0.746 151 E HN 0.298 nan 8.360 nan 0.000 0.450 152 C N 0.600 119.929 119.300 0.048 0.000 2.446 152 C HA -0.037 4.423 4.460 -0.000 0.000 0.277 152 C C 2.891 177.928 174.990 0.079 0.000 1.275 152 C CA 0.672 59.730 59.018 0.066 0.000 1.727 152 C CB -1.018 26.779 27.740 0.095 0.000 2.010 152 C HN 0.477 nan 8.230 nan 0.000 0.486 153 A N 0.524 123.394 122.820 0.083 0.000 1.902 153 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 153 A C 2.191 179.837 177.584 0.104 0.000 1.181 153 A CA 2.475 54.571 52.037 0.097 0.000 0.623 153 A CB -1.041 18.009 19.000 0.083 0.000 0.818 153 A HN 0.564 nan 8.150 nan 0.000 0.443 154 T N 0.215 114.811 114.554 0.070 0.000 2.821 154 T HA -0.039 4.311 4.350 -0.000 0.000 0.267 154 T C 1.818 176.556 174.700 0.063 0.000 1.046 154 T CA 1.051 63.186 62.100 0.059 0.000 1.139 154 T CB -0.302 68.577 68.868 0.018 0.000 0.871 154 T HN 0.327 nan 8.240 nan 0.000 0.454 155 L N 0.393 121.637 121.223 0.035 0.000 2.012 155 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 155 L C 2.357 179.352 176.870 0.208 0.000 1.073 155 L CA 1.639 56.495 54.840 0.028 0.000 0.748 155 L CB -0.387 41.670 42.059 -0.003 0.000 0.891 155 L HN 0.317 nan 8.230 nan 0.000 0.431 156 L N -1.406 119.948 121.223 0.219 0.000 2.109 156 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 156 L C 2.779 179.942 176.870 0.487 0.000 1.086 156 L CA 1.198 56.237 54.840 0.332 0.000 0.760 156 L CB -0.527 41.718 42.059 0.310 0.000 0.910 156 L HN 0.222 nan 8.230 nan 0.000 0.437 157 S N -0.123 115.786 115.700 0.348 0.000 2.356 157 S HA -0.213 4.257 4.470 -0.000 0.000 0.223 157 S C 1.714 176.502 174.600 0.314 0.000 1.032 157 S CA 1.702 60.095 58.200 0.322 0.000 1.005 157 S CB -0.267 63.046 63.200 0.188 0.000 0.867 157 S HN 0.403 nan 8.310 nan 0.000 0.449 158 D N 0.321 120.885 120.400 0.274 0.000 2.182 158 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 158 D C 1.518 178.065 176.300 0.411 0.000 0.986 158 D CA 0.863 55.040 54.000 0.295 0.000 0.847 158 D CB -0.506 40.430 40.800 0.226 0.000 0.942 158 D HN 0.540 nan 8.370 nan 0.000 0.467 159 F N 0.300 120.461 119.950 0.351 0.000 2.113 159 F HA -0.162 4.364 4.527 -0.002 0.000 0.297 159 F C 1.929 177.638 175.800 -0.151 0.000 1.103 159 F CA 1.220 59.261 58.000 0.068 0.000 1.248 159 F CB -0.233 38.699 39.000 -0.113 0.000 0.999 159 F HN -0.185 nan 8.300 nan 0.000 0.475 160 F N 0.531 120.588 119.950 0.179 0.000 2.206 160 F HA -0.012 4.519 4.527 0.008 0.000 0.298 160 F C 2.461 178.233 175.800 -0.047 0.000 1.090 160 F CA 1.180 59.212 58.000 0.054 0.000 1.323 160 F CB -0.772 38.317 39.000 0.149 0.000 1.028 160 F HN -0.213 nan 8.300 nan 0.000 0.492 161 R N -0.781 119.815 120.500 0.160 0.000 2.096 161 R HA -0.194 4.146 4.340 -0.000 0.000 0.240 161 R C 1.255 177.537 176.300 -0.030 0.000 1.139 161 R CA 0.888 57.031 56.100 0.072 0.000 0.952 161 R CB -0.564 29.792 30.300 0.093 0.000 0.854 161 R HN 0.138 nan 8.270 nan 0.000 0.436 162 M N 0.000 119.531 119.600 -0.115 0.000 2.572 162 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 162 M CA 0.000 55.166 55.300 -0.223 0.000 0.988 162 M CB 0.000 32.353 32.600 -0.412 0.000 1.302 162 M HN 0.000 nan 8.290 nan 0.000 0.411