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 1kz1_1_D DATA FIRST_RESID 9 DATA SEQUENCE NPSDLKGPEL RILIVHARGN LQAIEPLVKG AVETMIEKHD VKLENIDIES DATA SEQUENCE VPGSWELPQG IRASIARNTY DAVIGIGVLI KGSTMHFEYI SEAVVHGLMR DATA SEQUENCE VGLDSGVPVI LGLLTVLNEE QALYRAGLNG GHNHGNDWGS AAVEMGLKAL 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.517 175.510 0.012 0.000 1.280 9 N CA 0.000 53.055 53.050 0.009 0.000 0.885 9 N CB 0.000 38.491 38.487 0.007 0.000 1.341 10 P HA 0.552 nan 4.420 nan 0.000 0.312 10 P C 0.214 177.529 177.300 0.026 0.000 1.308 10 P CA -0.244 62.869 63.100 0.022 0.000 0.743 10 P CB 0.780 32.495 31.700 0.026 0.000 1.364 11 S N -1.989 113.731 115.700 0.033 0.000 4.193 11 S HA 0.093 4.563 4.470 -0.000 0.000 0.211 11 S C -0.446 174.179 174.600 0.042 0.000 1.162 11 S CA -0.399 57.819 58.200 0.031 0.000 1.039 11 S CB -0.409 62.801 63.200 0.017 0.000 1.371 11 S HN 0.439 nan 8.310 nan 0.000 0.550 12 D N 2.421 122.844 120.400 0.038 0.000 2.460 12 D HA 0.493 5.133 4.640 -0.000 0.000 0.268 12 D C -1.068 175.274 176.300 0.069 0.000 1.153 12 D CA -0.051 53.971 54.000 0.036 0.000 0.929 12 D CB 0.850 41.657 40.800 0.012 0.000 1.015 12 D HN 0.368 nan 8.370 nan 0.000 0.502 13 L N 1.937 123.247 121.223 0.145 0.000 2.265 13 L HA 0.317 4.657 4.340 -0.000 0.000 0.288 13 L C 0.379 177.387 176.870 0.230 0.000 1.058 13 L CA -0.333 54.609 54.840 0.171 0.000 0.809 13 L CB 0.712 42.864 42.059 0.155 0.000 1.179 13 L HN -0.114 nan 8.230 nan 0.000 0.429 14 K N 2.949 123.424 120.400 0.124 0.000 2.376 14 K HA 0.500 4.820 4.320 -0.000 0.000 0.257 14 K C 0.050 176.697 176.600 0.079 0.000 0.939 14 K CA -0.451 55.901 56.287 0.107 0.000 0.809 14 K CB 2.235 34.771 32.500 0.059 0.000 1.121 14 K HN 0.693 nan 8.250 nan 0.000 0.425 15 G N 3.608 112.458 108.800 0.085 0.000 5.001 15 G HA2 0.171 4.131 3.960 -0.000 0.000 0.304 15 G HA3 0.171 4.131 3.960 -0.000 0.000 0.304 15 G C -1.368 173.562 174.900 0.051 0.000 1.400 15 G CA -0.971 44.161 45.100 0.055 0.000 1.029 15 G HN 0.249 nan 8.290 nan 0.000 0.584 16 P HA -0.158 nan 4.420 nan 0.000 0.218 16 P C 0.831 178.150 177.300 0.030 0.000 1.146 16 P CA 1.202 64.323 63.100 0.036 0.000 0.813 16 P CB 0.406 32.123 31.700 0.028 0.000 0.778 17 E N -0.906 119.311 120.200 0.027 0.000 2.501 17 E HA 0.195 4.545 4.350 -0.000 0.000 0.200 17 E C 0.533 177.148 176.600 0.024 0.000 1.016 17 E CA -0.360 56.053 56.400 0.021 0.000 0.921 17 E CB -0.096 29.612 29.700 0.014 0.000 1.034 17 E HN 0.287 nan 8.360 nan 0.000 0.468 18 L N 1.963 123.206 121.223 0.034 0.000 2.416 18 L HA 0.243 4.583 4.340 -0.000 0.000 0.272 18 L C 0.370 177.275 176.870 0.057 0.000 1.161 18 L CA -0.131 54.733 54.840 0.041 0.000 0.845 18 L CB 0.556 42.639 42.059 0.040 0.000 1.119 18 L HN -0.062 nan 8.230 nan 0.000 0.464 19 R N 4.024 124.568 120.500 0.074 0.000 2.265 19 R HA 0.545 4.885 4.340 -0.000 0.000 0.328 19 R C -0.935 175.498 176.300 0.222 0.000 0.969 19 R CA -0.544 55.631 56.100 0.124 0.000 0.832 19 R CB 1.313 31.647 30.300 0.056 0.000 1.139 19 R HN 0.377 nan 8.270 nan 0.000 0.457 20 I N 4.454 125.145 120.570 0.201 0.000 2.433 20 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 20 I C -0.552 175.577 176.117 0.021 0.000 1.001 20 I CA -1.061 60.311 61.300 0.121 0.000 1.119 20 I CB 1.521 39.556 38.000 0.058 0.000 1.289 20 I HN 0.437 nan 8.210 nan 0.000 0.438 21 L N 7.752 128.831 121.223 -0.239 0.000 2.307 21 L HA 0.617 4.957 4.340 -0.000 0.000 0.284 21 L C -0.846 175.877 176.870 -0.244 0.000 1.023 21 L CA 0.023 54.552 54.840 -0.518 0.000 0.810 21 L CB 1.084 42.410 42.059 -1.221 0.000 1.231 21 L HN 0.402 nan 8.230 nan 0.000 0.423 22 I N 5.891 126.375 120.570 -0.143 0.000 2.418 22 I HA 0.424 4.594 4.170 -0.000 0.000 0.287 22 I C -0.975 175.120 176.117 -0.037 0.000 1.008 22 I CA -0.784 60.488 61.300 -0.046 0.000 1.104 22 I CB 1.899 39.923 38.000 0.040 0.000 1.264 22 I HN 0.282 nan 8.210 nan 0.000 0.438 23 V N 6.037 125.919 119.914 -0.052 0.000 2.448 23 V HA 0.431 4.550 4.120 -0.000 0.000 0.295 23 V C -0.694 175.401 176.094 0.002 0.000 1.025 23 V CA -0.592 61.664 62.300 -0.074 0.000 0.859 23 V CB 1.543 33.297 31.823 -0.116 0.000 0.988 23 V HN 0.849 nan 8.190 nan 0.000 0.431 24 H N 2.542 121.596 119.070 -0.026 0.000 2.821 24 H HA 0.908 5.463 4.556 -0.000 0.000 0.373 24 H C -0.268 175.064 175.328 0.006 0.000 1.165 24 H CA -0.322 55.723 56.048 -0.006 0.000 1.154 24 H CB 1.597 31.371 29.762 0.020 0.000 1.765 24 H HN 0.762 nan 8.280 nan 0.000 0.549 25 A N 1.750 124.649 122.820 0.133 0.000 2.259 25 A HA 0.441 4.761 4.320 -0.000 0.000 0.278 25 A C 0.704 178.409 177.584 0.201 0.000 1.107 25 A CA -0.825 51.266 52.037 0.090 0.000 0.828 25 A CB 0.501 19.557 19.000 0.094 0.000 1.111 25 A HN 0.898 nan 8.150 nan 0.000 0.498 26 R N -0.117 120.462 120.500 0.131 0.000 2.437 26 R HA 0.148 4.487 4.340 -0.000 0.000 0.257 26 R C 0.791 177.158 176.300 0.111 0.000 0.927 26 R CA 0.346 56.534 56.100 0.147 0.000 1.078 26 R CB 0.675 31.037 30.300 0.102 0.000 1.161 26 R HN 0.754 nan 8.270 nan 0.000 0.529 27 G N 0.831 109.695 108.800 0.106 0.000 2.432 27 G HA2 0.123 4.083 3.960 -0.000 0.000 0.257 27 G HA3 0.123 4.083 3.960 -0.000 0.000 0.257 27 G C -0.307 174.646 174.900 0.089 0.000 1.238 27 G CA -0.228 44.928 45.100 0.092 0.000 0.838 27 G HN 0.370 nan 8.290 nan 0.000 0.547 28 N N -0.346 118.396 118.700 0.071 0.000 2.746 28 N HA -0.169 4.571 4.740 -0.000 0.000 0.250 28 N C 0.943 176.486 175.510 0.055 0.000 1.055 28 N CA -0.046 53.041 53.050 0.061 0.000 0.699 28 N CB -0.635 37.893 38.487 0.069 0.000 0.919 28 N HN 0.327 nan 8.380 nan 0.000 0.548 29 L N 0.560 121.813 121.223 0.050 0.000 2.187 29 L HA -0.175 4.165 4.340 -0.000 0.000 0.213 29 L C 2.294 179.174 176.870 0.016 0.000 1.100 29 L CA 1.831 56.693 54.840 0.037 0.000 0.765 29 L CB -0.388 41.695 42.059 0.039 0.000 0.904 29 L HN 0.451 nan 8.230 nan 0.000 0.437 30 Q N -1.648 118.163 119.800 0.019 0.000 2.170 30 Q HA -0.167 4.173 4.340 -0.000 0.000 0.203 30 Q C 2.127 178.130 176.000 0.005 0.000 0.976 30 Q CA 1.562 57.370 55.803 0.010 0.000 0.858 30 Q CB -0.177 28.569 28.738 0.013 0.000 0.907 30 Q HN 0.613 nan 8.270 nan 0.000 0.433 31 A N 0.330 123.160 122.820 0.016 0.000 1.956 31 A HA -0.008 4.312 4.320 -0.000 0.000 0.212 31 A C 1.944 179.537 177.584 0.015 0.000 1.188 31 A CA 0.153 52.199 52.037 0.016 0.000 0.675 31 A CB 0.001 19.023 19.000 0.036 0.000 0.845 31 A HN 0.153 nan 8.150 nan 0.000 0.455 32 I N 0.518 121.101 120.570 0.021 0.000 2.163 32 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 32 I C 2.400 178.474 176.117 -0.071 0.000 1.085 32 I CA 1.968 63.268 61.300 -0.001 0.000 1.347 32 I CB -1.274 36.724 38.000 -0.003 0.000 1.044 32 I HN 0.561 nan 8.210 nan 0.000 0.408 33 E N 1.051 121.207 120.200 -0.074 0.000 2.038 33 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 33 E C -0.552 176.006 176.600 -0.071 0.000 1.000 33 E CA 1.776 58.122 56.400 -0.090 0.000 0.803 33 E CB -0.618 29.049 29.700 -0.056 0.000 0.750 33 E HN 0.283 nan 8.360 nan 0.000 0.448 34 P HA -0.141 nan 4.420 nan 0.000 0.218 34 P C 1.220 178.471 177.300 -0.081 0.000 1.149 34 P CA 1.084 64.144 63.100 -0.067 0.000 0.817 34 P CB -0.022 31.637 31.700 -0.068 0.000 0.785 35 L N -1.266 119.921 121.223 -0.061 0.000 2.017 35 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 35 L C 2.382 179.253 176.870 0.002 0.000 1.073 35 L CA 1.399 56.212 54.840 -0.045 0.000 0.745 35 L CB -1.203 40.916 42.059 0.099 0.000 0.894 35 L HN -0.137 nan 8.230 nan 0.000 0.432 36 V N 0.106 120.015 119.914 -0.007 0.000 2.295 36 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 36 V C 2.567 178.652 176.094 -0.015 0.000 1.049 36 V CA 2.043 64.337 62.300 -0.010 0.000 1.024 36 V CB -0.572 31.177 31.823 -0.122 0.000 0.648 36 V HN 0.443 nan 8.190 nan 0.000 0.447 37 K N 0.374 120.750 120.400 -0.041 0.000 2.009 37 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 37 K C 2.178 178.757 176.600 -0.036 0.000 1.049 37 K CA 1.933 58.200 56.287 -0.035 0.000 0.929 37 K CB -0.768 31.706 32.500 -0.043 0.000 0.714 37 K HN 0.470 nan 8.250 nan 0.000 0.440 38 G N 0.126 108.888 108.800 -0.064 0.000 2.442 38 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 38 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 38 G C 1.555 176.422 174.900 -0.054 0.000 1.141 38 G CA 1.000 46.047 45.100 -0.088 0.000 0.763 38 G HN 0.479 nan 8.290 nan 0.000 0.554 39 A N 0.013 122.822 122.820 -0.019 0.000 1.873 39 A HA 0.125 4.445 4.320 -0.000 0.000 0.215 39 A C 2.618 180.232 177.584 0.049 0.000 1.186 39 A CA 1.768 53.830 52.037 0.042 0.000 0.616 39 A CB -0.614 18.460 19.000 0.123 0.000 0.823 39 A HN 0.241 nan 8.150 nan 0.000 0.442 40 V N 0.123 120.059 119.914 0.036 0.000 2.261 40 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 40 V C 2.426 178.540 176.094 0.034 0.000 1.047 40 V CA 2.318 64.641 62.300 0.038 0.000 1.015 40 V CB -0.923 30.917 31.823 0.028 0.000 0.642 40 V HN 0.634 nan 8.190 nan 0.000 0.446 41 E N -0.203 120.006 120.200 0.014 0.000 2.118 41 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 41 E C 2.269 178.879 176.600 0.016 0.000 0.992 41 E CA 1.872 58.276 56.400 0.007 0.000 0.804 41 E CB -0.264 29.428 29.700 -0.012 0.000 0.741 41 E HN 0.588 nan 8.360 nan 0.000 0.458 42 T N 0.806 115.378 114.554 0.029 0.000 2.777 42 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 42 T C 1.872 176.662 174.700 0.151 0.000 1.040 42 T CA 1.002 63.138 62.100 0.061 0.000 1.141 42 T CB -0.068 68.845 68.868 0.075 0.000 0.868 42 T HN 0.134 nan 8.240 nan 0.000 0.444 43 M N 0.161 119.858 119.600 0.162 0.000 2.132 43 M HA 0.018 4.498 4.480 -0.000 0.000 0.263 43 M C 2.175 178.560 176.300 0.142 0.000 1.065 43 M CA 1.547 56.971 55.300 0.207 0.000 1.122 43 M CB -0.486 32.184 32.600 0.116 0.000 1.365 43 M HN 0.222 nan 8.290 nan 0.000 0.411 44 I N 0.137 120.753 120.570 0.077 0.000 2.094 44 I HA -0.268 3.902 4.170 -0.000 0.000 0.234 44 I C 2.225 178.353 176.117 0.019 0.000 1.063 44 I CA 1.566 62.894 61.300 0.046 0.000 1.328 44 I CB -0.473 37.545 38.000 0.031 0.000 1.058 44 I HN 0.303 nan 8.210 nan 0.000 0.400 45 E N 0.500 120.699 120.200 -0.001 0.000 2.153 45 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 45 E C 1.998 178.550 176.600 -0.080 0.000 0.988 45 E CA 1.104 57.486 56.400 -0.031 0.000 0.811 45 E CB -0.024 29.659 29.700 -0.030 0.000 0.746 45 E HN 0.366 nan 8.360 nan 0.000 0.466 46 K N -0.393 119.924 120.400 -0.137 0.000 2.354 46 K HA 0.019 4.339 4.320 -0.000 0.000 0.194 46 K C 0.977 177.230 176.600 -0.578 0.000 1.045 46 K CA 0.333 56.412 56.287 -0.346 0.000 1.026 46 K CB 0.576 32.824 32.500 -0.420 0.000 0.866 46 K HN 0.133 nan 8.250 nan 0.000 0.530 47 H N -0.013 119.062 119.070 0.008 0.000 3.078 47 H HA 0.121 4.677 4.556 -0.000 0.000 0.263 47 H C -0.651 174.684 175.328 0.012 0.000 1.177 47 H CA -0.008 56.047 56.048 0.011 0.000 1.128 47 H CB 0.912 30.684 29.762 0.016 0.000 1.623 47 H HN 0.195 nan 8.280 nan 0.000 0.592 48 D N 0.751 121.186 120.400 0.058 0.000 2.837 48 D HA -0.141 4.499 4.640 -0.000 0.000 0.230 48 D C 0.209 176.545 176.300 0.061 0.000 1.152 48 D CA 0.376 54.403 54.000 0.045 0.000 0.736 48 D CB -1.737 39.083 40.800 0.033 0.000 1.084 48 D HN 0.126 nan 8.370 nan 0.000 0.429 49 V N 0.208 120.172 119.914 0.083 0.000 2.775 49 V HA 0.040 4.160 4.120 -0.000 0.000 0.299 49 V C 1.159 177.285 176.094 0.053 0.000 1.062 49 V CA 0.005 62.348 62.300 0.072 0.000 1.063 49 V CB 1.274 33.146 31.823 0.082 0.000 0.994 49 V HN -0.026 nan 8.190 nan 0.000 0.483 50 K N 3.922 124.350 120.400 0.046 0.000 2.234 50 K HA 0.238 4.558 4.320 -0.000 0.000 0.282 50 K C 0.867 177.492 176.600 0.042 0.000 1.039 50 K CA -0.607 55.703 56.287 0.038 0.000 0.928 50 K CB 1.016 33.536 32.500 0.032 0.000 1.039 50 K HN 0.453 nan 8.250 nan 0.000 0.470 51 L N 3.981 125.225 121.223 0.036 0.000 2.089 51 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 51 L C 1.912 178.807 176.870 0.041 0.000 1.079 51 L CA 2.146 57.008 54.840 0.037 0.000 0.758 51 L CB -0.511 41.565 42.059 0.029 0.000 0.891 51 L HN 0.793 nan 8.230 nan 0.000 0.433 52 E N -1.439 118.784 120.200 0.037 0.000 2.427 52 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 52 E C 0.879 177.508 176.600 0.049 0.000 1.028 52 E CA 0.438 56.861 56.400 0.039 0.000 0.864 52 E CB -0.491 29.227 29.700 0.029 0.000 0.813 52 E HN 0.489 nan 8.360 nan 0.000 0.514 53 N N 0.704 119.437 118.700 0.054 0.000 2.270 53 N HA 0.201 4.941 4.740 -0.000 0.000 0.198 53 N C -0.187 175.384 175.510 0.102 0.000 1.117 53 N CA 0.114 53.206 53.050 0.069 0.000 0.845 53 N CB 0.652 39.174 38.487 0.057 0.000 0.980 53 N HN 0.249 nan 8.380 nan 0.000 0.486 54 I N 1.269 121.893 120.570 0.089 0.000 2.359 54 I HA 0.154 4.324 4.170 -0.000 0.000 0.284 54 I C -0.632 175.538 176.117 0.089 0.000 1.018 54 I CA -0.687 60.666 61.300 0.088 0.000 1.173 54 I CB 0.996 39.035 38.000 0.064 0.000 1.326 54 I HN -0.330 nan 8.210 nan 0.000 0.462 55 D N 7.550 128.017 120.400 0.112 0.000 2.225 55 D HA 0.486 5.126 4.640 -0.000 0.000 0.248 55 D C -0.169 176.144 176.300 0.022 0.000 1.096 55 D CA 0.085 54.140 54.000 0.092 0.000 0.863 55 D CB 1.957 42.863 40.800 0.177 0.000 1.156 55 D HN 0.296 nan 8.370 nan 0.000 0.450 56 I N 2.304 122.898 120.570 0.041 0.000 2.382 56 I HA 0.235 4.405 4.170 -0.000 0.000 0.286 56 I C 0.321 176.458 176.117 0.033 0.000 1.002 56 I CA -0.544 60.789 61.300 0.054 0.000 1.135 56 I CB 1.301 39.361 38.000 0.101 0.000 1.288 56 I HN 0.086 nan 8.210 nan 0.000 0.448 57 E N 4.164 124.351 120.200 -0.022 0.000 2.320 57 E HA 0.650 5.000 4.350 -0.000 0.000 0.264 57 E C -0.972 175.475 176.600 -0.256 0.000 0.923 57 E CA -0.831 55.516 56.400 -0.089 0.000 0.796 57 E CB 2.559 32.210 29.700 -0.081 0.000 1.262 57 E HN 0.613 nan 8.360 nan 0.000 0.428 58 S N -0.407 115.113 115.700 -0.299 0.000 2.599 58 S HA 0.771 5.240 4.470 -0.000 0.000 0.287 58 S C -0.564 173.895 174.600 -0.235 0.000 1.105 58 S CA -0.760 57.139 58.200 -0.501 0.000 0.899 58 S CB 1.529 64.385 63.200 -0.573 0.000 1.100 58 S HN 0.434 nan 8.310 nan 0.000 0.482 59 V N -1.925 117.874 119.914 -0.191 0.000 3.040 59 V HA 0.661 4.781 4.120 -0.000 0.000 0.312 59 V C -2.569 173.506 176.094 -0.032 0.000 1.115 59 V CA -2.410 59.844 62.300 -0.078 0.000 0.998 59 V CB 1.012 32.802 31.823 -0.056 0.000 1.042 59 V HN 0.619 nan 8.190 nan 0.000 0.433 60 P HA 0.103 nan 4.420 nan 0.000 0.214 60 P C 0.660 178.001 177.300 0.069 0.000 1.163 60 P CA 2.130 65.255 63.100 0.042 0.000 0.889 60 P CB 0.045 31.778 31.700 0.055 0.000 0.790 61 G N -2.883 105.974 108.800 0.094 0.000 2.733 61 G HA2 0.340 4.300 3.960 -0.000 0.000 0.288 61 G HA3 0.340 4.300 3.960 -0.000 0.000 0.288 61 G C 0.582 175.559 174.900 0.128 0.000 1.373 61 G CA -0.148 45.028 45.100 0.127 0.000 0.895 61 G HN -0.197 nan 8.290 nan 0.000 0.479 62 S N -0.598 115.186 115.700 0.139 0.000 2.400 62 S HA -0.128 4.341 4.470 -0.000 0.000 0.232 62 S C 1.605 176.271 174.600 0.110 0.000 1.025 62 S CA 1.374 59.633 58.200 0.098 0.000 0.993 62 S CB -0.313 62.943 63.200 0.094 0.000 0.808 62 S HN 0.605 nan 8.310 nan 0.000 0.478 63 W N 2.388 123.697 121.300 0.015 0.000 2.325 63 W HA -0.196 4.464 4.660 0.000 0.000 0.299 63 W C 1.018 177.536 176.519 -0.003 0.000 1.215 63 W CA 1.573 58.922 57.345 0.007 0.000 1.244 63 W CB -0.186 29.295 29.460 0.035 0.000 1.140 63 W HN 0.311 nan 8.180 nan 0.000 0.523 64 E N 0.420 120.638 120.200 0.030 0.000 2.482 64 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 64 E C 1.882 178.399 176.600 -0.139 0.000 1.047 64 E CA 0.241 56.593 56.400 -0.081 0.000 0.869 64 E CB -0.493 29.232 29.700 0.042 0.000 0.836 64 E HN 0.066 nan 8.360 nan 0.000 0.520 65 L N 0.871 122.014 121.223 -0.134 0.000 1.989 65 L HA -0.133 4.206 4.340 -0.000 0.000 0.211 65 L C -0.753 176.018 176.870 -0.165 0.000 1.071 65 L CA 1.966 56.727 54.840 -0.132 0.000 0.749 65 L CB -1.622 40.367 42.059 -0.117 0.000 0.890 65 L HN 0.136 nan 8.230 nan 0.000 0.431 66 P HA -0.174 nan 4.420 nan 0.000 0.215 66 P C 1.696 178.892 177.300 -0.173 0.000 1.153 66 P CA 1.295 64.272 63.100 -0.205 0.000 0.853 66 P CB -0.014 31.528 31.700 -0.264 0.000 0.788 67 Q N -1.028 118.654 119.800 -0.197 0.000 2.119 67 Q HA -0.057 4.283 4.340 -0.000 0.000 0.201 67 Q C 2.376 178.320 176.000 -0.093 0.000 0.972 67 Q CA 1.548 57.271 55.803 -0.133 0.000 0.847 67 Q CB -0.952 27.710 28.738 -0.128 0.000 0.903 67 Q HN 0.269 nan 8.270 nan 0.000 0.433 68 G N 1.367 110.108 108.800 -0.098 0.000 2.446 68 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.217 68 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.217 68 G C 1.438 176.292 174.900 -0.078 0.000 1.168 68 G CA 0.652 45.705 45.100 -0.078 0.000 0.771 68 G HN 0.220 nan 8.290 nan 0.000 0.551 69 I N -0.003 120.509 120.570 -0.096 0.000 2.226 69 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 69 I C 2.846 178.926 176.117 -0.061 0.000 1.100 69 I CA 1.085 62.328 61.300 -0.095 0.000 1.374 69 I CB -0.229 37.705 38.000 -0.110 0.000 1.057 69 I HN 0.104 nan 8.210 nan 0.000 0.413 70 R N 1.124 121.587 120.500 -0.062 0.000 2.081 70 R HA -0.195 4.144 4.340 -0.000 0.000 0.235 70 R C 2.348 178.638 176.300 -0.018 0.000 1.131 70 R CA 1.669 57.745 56.100 -0.041 0.000 0.960 70 R CB -0.225 30.043 30.300 -0.053 0.000 0.856 70 R HN 0.372 nan 8.270 nan 0.000 0.436 71 A N 0.028 122.836 122.820 -0.021 0.000 1.873 71 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 71 A C 2.213 179.810 177.584 0.021 0.000 1.186 71 A CA 1.838 53.873 52.037 -0.004 0.000 0.616 71 A CB -0.534 18.460 19.000 -0.010 0.000 0.823 71 A HN 0.408 nan 8.150 nan 0.000 0.442 72 S N 0.046 115.760 115.700 0.023 0.000 2.368 72 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 72 S C 1.794 176.503 174.600 0.183 0.000 1.030 72 S CA 1.456 59.706 58.200 0.084 0.000 0.999 72 S CB -0.612 62.602 63.200 0.024 0.000 0.844 72 S HN 0.763 nan 8.310 nan 0.000 0.459 73 I N -0.770 119.880 120.570 0.133 0.000 3.291 73 I HA 0.195 4.365 4.170 -0.000 0.000 0.279 73 I C 1.873 178.047 176.117 0.095 0.000 1.294 73 I CA 0.674 62.087 61.300 0.188 0.000 1.428 73 I CB -0.284 37.793 38.000 0.129 0.000 1.070 73 I HN 0.163 nan 8.210 nan 0.000 0.478 74 A N 1.465 124.320 122.820 0.059 0.000 2.030 74 A HA 0.114 4.434 4.320 -0.000 0.000 0.215 74 A C 2.442 180.039 177.584 0.023 0.000 1.164 74 A CA 0.344 52.398 52.037 0.028 0.000 0.697 74 A CB -0.226 18.784 19.000 0.016 0.000 0.827 74 A HN 0.393 nan 8.150 nan 0.000 0.457 75 R N -0.347 120.177 120.500 0.040 0.000 2.052 75 R HA 0.092 4.432 4.340 -0.000 0.000 0.224 75 R C 0.035 176.330 176.300 -0.008 0.000 1.149 75 R CA 0.813 56.927 56.100 0.024 0.000 0.962 75 R CB -0.100 30.226 30.300 0.043 0.000 0.856 75 R HN 0.432 nan 8.270 nan 0.000 0.433 76 N N -0.250 118.443 118.700 -0.011 0.000 2.525 76 N HA 0.217 4.957 4.740 -0.000 0.000 0.288 76 N C -0.939 174.389 175.510 -0.303 0.000 1.242 76 N CA -0.226 52.702 53.050 -0.203 0.000 0.905 76 N CB 1.831 40.101 38.487 -0.361 0.000 1.258 76 N HN -0.132 nan 8.380 nan 0.000 0.551 77 T N 1.245 115.527 114.554 -0.453 0.000 2.771 77 T HA 0.498 4.848 4.350 -0.000 0.000 0.281 77 T C -0.993 173.403 174.700 -0.508 0.000 0.982 77 T CA -0.174 61.737 62.100 -0.316 0.000 0.978 77 T CB 0.059 68.823 68.868 -0.174 0.000 0.930 77 T HN 0.223 nan 8.240 nan 0.000 0.447 78 Y N 0.631 120.926 120.300 -0.008 0.000 2.536 78 Y HA 0.356 4.905 4.550 -0.000 0.000 0.347 78 Y C 1.121 177.016 175.900 -0.008 0.000 1.000 78 Y CA -1.245 56.851 58.100 -0.007 0.000 1.051 78 Y CB 1.552 40.007 38.460 -0.008 0.000 1.259 78 Y HN 0.573 nan 8.280 nan 0.000 0.468 79 D N 0.969 121.464 120.400 0.158 0.000 2.305 79 D HA 0.291 4.931 4.640 -0.000 0.000 0.206 79 D C 0.078 176.418 176.300 0.067 0.000 0.974 79 D CA 0.816 54.864 54.000 0.081 0.000 0.871 79 D CB 0.645 41.478 40.800 0.054 0.000 0.947 79 D HN 0.486 nan 8.370 nan 0.000 0.516 80 A N 0.018 122.886 122.820 0.081 0.000 2.608 80 A HA 0.543 4.863 4.320 -0.000 0.000 0.292 80 A C -1.487 176.092 177.584 -0.008 0.000 1.066 80 A CA -0.555 51.498 52.037 0.027 0.000 0.676 80 A CB 1.576 20.581 19.000 0.008 0.000 1.277 80 A HN -0.102 nan 8.150 nan 0.000 0.413 81 V N 1.055 120.939 119.914 -0.051 0.000 2.789 81 V HA 0.586 4.706 4.120 -0.000 0.000 0.311 81 V C -0.824 175.213 176.094 -0.095 0.000 1.073 81 V CA -0.301 61.933 62.300 -0.110 0.000 0.921 81 V CB 1.890 33.633 31.823 -0.133 0.000 1.009 81 V HN 0.725 nan 8.190 nan 0.000 0.426 82 I N 2.761 123.274 120.570 -0.095 0.000 2.418 82 I HA 0.638 4.807 4.170 -0.000 0.000 0.287 82 I C 0.543 176.590 176.117 -0.116 0.000 1.008 82 I CA -0.407 60.836 61.300 -0.095 0.000 1.104 82 I CB 1.984 39.980 38.000 -0.007 0.000 1.264 82 I HN 0.745 nan 8.210 nan 0.000 0.438 83 G N 7.383 116.077 108.800 -0.176 0.000 2.370 83 G HA2 0.737 4.697 3.960 -0.000 0.000 0.317 83 G HA3 0.737 4.697 3.960 -0.000 0.000 0.317 83 G C -0.724 174.062 174.900 -0.190 0.000 1.162 83 G CA -0.345 44.663 45.100 -0.154 0.000 0.922 83 G HN 0.481 nan 8.290 nan 0.000 0.454 84 I N 1.863 122.389 120.570 -0.074 0.000 2.465 84 I HA 0.724 4.894 4.170 -0.000 0.000 0.291 84 I C 0.476 176.615 176.117 0.037 0.000 1.014 84 I CA -0.598 60.678 61.300 -0.040 0.000 1.093 84 I CB 2.421 40.493 38.000 0.120 0.000 1.267 84 I HN 0.643 nan 8.210 nan 0.000 0.431 85 G N 4.319 113.132 108.800 0.022 0.000 2.646 85 G HA2 0.622 4.582 3.960 -0.000 0.000 0.291 85 G HA3 0.622 4.582 3.960 -0.000 0.000 0.291 85 G C -2.002 172.949 174.900 0.086 0.000 1.445 85 G CA -0.404 44.736 45.100 0.067 0.000 0.814 85 G HN 0.283 nan 8.290 nan 0.000 0.495 86 V N 0.996 120.975 119.914 0.109 0.000 2.482 86 V HA 0.494 4.614 4.120 -0.000 0.000 0.295 86 V C -0.400 175.782 176.094 0.147 0.000 1.026 86 V CA -0.481 61.894 62.300 0.125 0.000 0.856 86 V CB 1.316 33.207 31.823 0.114 0.000 1.001 86 V HN 0.607 nan 8.190 nan 0.000 0.424 87 L N 6.118 127.457 121.223 0.192 0.000 2.313 87 L HA 0.635 4.975 4.340 -0.000 0.000 0.283 87 L C -0.640 176.457 176.870 0.379 0.000 1.013 87 L CA -0.363 54.653 54.840 0.294 0.000 0.816 87 L CB 1.848 44.064 42.059 0.262 0.000 1.236 87 L HN 0.476 nan 8.230 nan 0.000 0.419 88 I N 3.193 123.908 120.570 0.242 0.000 2.404 88 I HA 0.257 4.427 4.170 -0.000 0.000 0.293 88 I C 0.025 176.011 176.117 -0.219 0.000 0.992 88 I CA -1.033 60.263 61.300 -0.007 0.000 1.149 88 I CB 1.897 39.895 38.000 -0.002 0.000 1.315 88 I HN 0.444 nan 8.210 nan 0.000 0.446 89 K N 4.512 124.403 120.400 -0.849 0.000 2.484 89 K HA 0.250 4.570 4.320 -0.000 0.000 0.280 89 K C 0.032 176.472 176.600 -0.267 0.000 1.013 89 K CA 0.373 56.121 56.287 -0.900 0.000 1.029 89 K CB 0.471 32.375 32.500 -0.993 0.000 0.902 89 K HN 0.743 nan 8.250 nan 0.000 0.481 90 G N 1.276 110.030 108.800 -0.076 0.000 3.122 90 G HA2 0.196 4.156 3.960 -0.000 0.000 0.180 90 G HA3 0.196 4.156 3.960 -0.000 0.000 0.180 90 G C -0.044 174.853 174.900 -0.005 0.000 1.279 90 G CA -0.435 44.657 45.100 -0.013 0.000 0.987 90 G HN 0.555 nan 8.290 nan 0.000 0.589 91 S N -0.604 115.104 115.700 0.013 0.000 2.527 91 S HA 0.097 4.567 4.470 -0.000 0.000 0.222 91 S C 1.389 176.010 174.600 0.035 0.000 0.985 91 S CA 1.040 59.248 58.200 0.013 0.000 0.921 91 S CB -0.233 62.972 63.200 0.007 0.000 0.772 91 S HN 0.940 nan 8.310 nan 0.000 0.529 92 T N -1.113 113.481 114.554 0.066 0.000 2.819 92 T HA 0.448 4.798 4.350 -0.000 0.000 0.271 92 T C 0.682 175.453 174.700 0.118 0.000 0.986 92 T CA -0.759 61.395 62.100 0.090 0.000 0.989 92 T CB 0.468 69.398 68.868 0.104 0.000 1.396 92 T HN -0.144 nan 8.240 nan 0.000 0.597 93 M N 0.231 119.918 119.600 0.144 0.000 2.494 93 M HA 0.179 4.659 4.480 -0.000 0.000 0.232 93 M C 1.520 177.896 176.300 0.127 0.000 1.137 93 M CA 0.317 55.671 55.300 0.091 0.000 1.012 93 M CB -1.859 30.827 32.600 0.144 0.000 1.567 93 M HN 0.888 nan 8.290 nan 0.000 0.486 94 H N 0.730 119.876 119.070 0.126 0.000 2.319 94 H HA -0.240 4.316 4.556 -0.000 0.000 0.297 94 H C 1.775 177.178 175.328 0.126 0.000 1.097 94 H CA 2.557 58.686 56.048 0.135 0.000 1.285 94 H CB -0.272 29.552 29.762 0.103 0.000 1.368 94 H HN 0.312 nan 8.280 nan 0.000 0.495 95 F N 1.411 121.348 119.950 -0.022 0.000 2.091 95 F HA -0.212 4.314 4.527 -0.000 0.000 0.299 95 F C 2.106 177.822 175.800 -0.140 0.000 1.103 95 F CA 2.114 60.069 58.000 -0.075 0.000 1.228 95 F CB -0.297 38.698 39.000 -0.008 0.000 0.984 95 F HN 0.238 nan 8.300 nan 0.000 0.477 96 E N -0.468 119.613 120.200 -0.200 0.000 2.051 96 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 96 E C 2.014 178.352 176.600 -0.437 0.000 0.991 96 E CA 2.035 58.184 56.400 -0.418 0.000 0.799 96 E CB -0.706 28.727 29.700 -0.445 0.000 0.748 96 E HN 0.537 nan 8.360 nan 0.000 0.449 97 Y N 0.288 120.519 120.300 -0.116 0.000 2.200 97 Y HA -0.063 4.487 4.550 -0.000 0.000 0.290 97 Y C 2.211 178.048 175.900 -0.104 0.000 1.137 97 Y CA 0.978 59.023 58.100 -0.093 0.000 1.163 97 Y CB -0.689 37.733 38.460 -0.063 0.000 0.988 97 Y HN 0.151 nan 8.280 nan 0.000 0.518 98 I N -3.514 117.004 120.570 -0.085 0.000 2.617 98 I HA -0.072 4.098 4.170 -0.000 0.000 0.256 98 I C 2.126 178.208 176.117 -0.059 0.000 1.167 98 I CA 1.194 62.485 61.300 -0.015 0.000 1.469 98 I CB -0.587 37.333 38.000 -0.132 0.000 1.098 98 I HN -0.119 nan 8.210 nan 0.000 0.436 99 S N 1.062 116.601 115.700 -0.268 0.000 2.359 99 S HA -0.251 4.219 4.470 -0.000 0.000 0.224 99 S C 1.972 176.487 174.600 -0.142 0.000 1.035 99 S CA 2.036 60.050 58.200 -0.309 0.000 1.018 99 S CB -0.433 62.375 63.200 -0.654 0.000 0.876 99 S HN 0.642 nan 8.310 nan 0.000 0.448 100 E N 0.936 121.082 120.200 -0.090 0.000 2.077 100 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 100 E C 2.120 178.820 176.600 0.166 0.000 0.989 100 E CA 1.062 57.499 56.400 0.062 0.000 0.800 100 E CB -0.229 29.516 29.700 0.075 0.000 0.746 100 E HN 0.475 nan 8.360 nan 0.000 0.452 101 A N 0.434 123.326 122.820 0.120 0.000 1.930 101 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 101 A C 2.362 179.956 177.584 0.016 0.000 1.175 101 A CA 1.240 53.348 52.037 0.118 0.000 0.627 101 A CB -0.445 18.705 19.000 0.250 0.000 0.815 101 A HN 0.222 nan 8.150 nan 0.000 0.443 102 V N -0.517 119.388 119.914 -0.015 0.000 2.379 102 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 102 V C 2.553 178.585 176.094 -0.103 0.000 1.044 102 V CA 1.800 64.037 62.300 -0.105 0.000 1.036 102 V CB -0.624 31.153 31.823 -0.077 0.000 0.664 102 V HN 0.354 nan 8.190 nan 0.000 0.453 103 V N -0.260 119.602 119.914 -0.086 0.000 2.343 103 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 103 V C 2.311 178.298 176.094 -0.177 0.000 1.051 103 V CA 2.302 64.515 62.300 -0.146 0.000 1.036 103 V CB -0.843 30.880 31.823 -0.168 0.000 0.654 103 V HN 0.619 nan 8.190 nan 0.000 0.451 104 H N 0.072 119.092 119.070 -0.082 0.000 2.423 104 H HA -0.006 4.550 4.556 -0.000 0.000 0.297 104 H C 2.290 177.563 175.328 -0.092 0.000 1.075 104 H CA 1.490 57.496 56.048 -0.071 0.000 1.342 104 H CB -0.540 29.193 29.762 -0.049 0.000 1.395 104 H HN 0.452 nan 8.280 nan 0.000 0.530 105 G N 0.275 109.062 108.800 -0.022 0.000 2.418 105 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 105 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 105 G C 1.607 176.440 174.900 -0.112 0.000 1.158 105 G CA 0.713 45.752 45.100 -0.101 0.000 0.771 105 G HN 0.279 nan 8.290 nan 0.000 0.545 106 L N -0.566 120.581 121.223 -0.127 0.000 2.046 106 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 106 L C 2.823 179.627 176.870 -0.111 0.000 1.077 106 L CA 1.452 56.214 54.840 -0.130 0.000 0.747 106 L CB -0.354 41.614 42.059 -0.151 0.000 0.896 106 L HN 0.288 nan 8.230 nan 0.000 0.432 107 M N 0.149 119.681 119.600 -0.112 0.000 2.086 107 M HA -0.218 4.262 4.480 -0.000 0.000 0.261 107 M C 2.393 178.656 176.300 -0.061 0.000 1.067 107 M CA 1.774 57.017 55.300 -0.095 0.000 1.116 107 M CB -0.501 32.026 32.600 -0.121 0.000 1.348 107 M HN 0.006 nan 8.290 nan 0.000 0.407 108 R N -0.611 119.862 120.500 -0.045 0.000 2.091 108 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 108 R C 1.797 178.071 176.300 -0.042 0.000 1.136 108 R CA 2.130 58.211 56.100 -0.031 0.000 0.959 108 R CB -0.587 29.699 30.300 -0.023 0.000 0.856 108 R HN 0.385 nan 8.270 nan 0.000 0.437 109 V N 0.459 120.337 119.914 -0.059 0.000 2.407 109 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 109 V C 2.419 178.486 176.094 -0.046 0.000 1.055 109 V CA 2.006 64.272 62.300 -0.057 0.000 1.049 109 V CB -0.819 30.959 31.823 -0.075 0.000 0.662 109 V HN 0.684 nan 8.190 nan 0.000 0.455 110 G N -0.259 108.510 108.800 -0.052 0.000 2.421 110 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.216 110 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.216 110 G C 1.572 176.454 174.900 -0.031 0.000 1.171 110 G CA 0.848 45.922 45.100 -0.043 0.000 0.775 110 G HN 0.459 nan 8.290 nan 0.000 0.543 111 L N 0.314 121.519 121.223 -0.030 0.000 2.093 111 L HA -0.017 4.322 4.340 -0.000 0.000 0.208 111 L C 2.467 179.327 176.870 -0.017 0.000 1.085 111 L CA 0.998 55.825 54.840 -0.021 0.000 0.755 111 L CB -0.351 41.697 42.059 -0.019 0.000 0.904 111 L HN 0.082 nan 8.230 nan 0.000 0.435 112 D N -0.387 120.002 120.400 -0.019 0.000 2.117 112 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 112 D C 2.396 178.688 176.300 -0.013 0.000 0.982 112 D CA 1.723 55.714 54.000 -0.016 0.000 0.828 112 D CB 0.006 40.794 40.800 -0.019 0.000 0.967 112 D HN 0.310 nan 8.370 nan 0.000 0.464 113 S N -1.349 114.343 115.700 -0.013 0.000 2.458 113 S HA 0.213 4.683 4.470 -0.000 0.000 0.223 113 S C 1.866 176.465 174.600 -0.003 0.000 1.019 113 S CA 1.027 59.223 58.200 -0.007 0.000 0.937 113 S CB 0.515 63.712 63.200 -0.004 0.000 0.788 113 S HN 0.307 nan 8.310 nan 0.000 0.511 114 G N 0.340 109.136 108.800 -0.006 0.000 2.176 114 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 114 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 114 G C 0.045 174.944 174.900 -0.000 0.000 0.979 114 G CA 0.096 45.194 45.100 -0.004 0.000 0.641 114 G HN 0.771 nan 8.290 nan 0.000 0.530 115 V N 2.112 122.028 119.914 0.002 0.000 2.465 115 V HA 0.452 4.572 4.120 -0.000 0.000 0.279 115 V C -1.658 174.432 176.094 -0.006 0.000 1.045 115 V CA -1.579 60.727 62.300 0.010 0.000 0.938 115 V CB 1.517 33.358 31.823 0.030 0.000 0.986 115 V HN 0.086 nan 8.190 nan 0.000 0.467 116 P HA 0.134 nan 4.420 nan 0.000 0.267 116 P C -0.781 176.498 177.300 -0.036 0.000 1.209 116 P CA 0.190 63.277 63.100 -0.021 0.000 0.763 116 P CB 0.517 32.208 31.700 -0.014 0.000 0.816 117 V N 5.968 125.849 119.914 -0.055 0.000 2.409 117 V HA 0.286 4.406 4.120 -0.000 0.000 0.291 117 V C 0.143 176.176 176.094 -0.101 0.000 1.020 117 V CA -0.637 61.613 62.300 -0.082 0.000 0.848 117 V CB 1.500 33.268 31.823 -0.092 0.000 0.990 117 V HN 0.374 nan 8.190 nan 0.000 0.430 118 I N 5.427 125.926 120.570 -0.118 0.000 2.342 118 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 118 I C 0.001 175.946 176.117 -0.287 0.000 1.010 118 I CA -0.697 60.511 61.300 -0.153 0.000 1.308 118 I CB 1.344 39.286 38.000 -0.096 0.000 1.400 118 I HN 0.458 nan 8.210 nan 0.000 0.488 119 L N 6.704 127.730 121.223 -0.329 0.000 2.456 119 L HA 0.394 4.733 4.340 -0.000 0.000 0.277 119 L C 0.881 177.205 176.870 -0.911 0.000 1.124 119 L CA 0.554 55.130 54.840 -0.439 0.000 0.880 119 L CB 0.591 42.477 42.059 -0.288 0.000 1.192 119 L HN 0.733 nan 8.230 nan 0.000 0.463 120 G N 5.432 113.622 108.800 -1.016 0.000 4.331 120 G HA2 0.261 4.221 3.960 -0.000 0.000 0.299 120 G HA3 0.261 4.221 3.960 -0.000 0.000 0.299 120 G C -0.638 173.718 174.900 -0.908 0.000 1.158 120 G CA -0.284 43.641 45.100 -1.958 0.000 0.916 120 G HN 0.478 nan 8.290 nan 0.000 0.553 121 L N 1.268 122.200 121.223 -0.485 0.000 2.264 121 L HA 0.573 4.913 4.340 -0.000 0.000 0.289 121 L C -0.284 176.579 176.870 -0.012 0.000 1.044 121 L CA -0.651 54.090 54.840 -0.166 0.000 0.807 121 L CB 0.992 42.967 42.059 -0.140 0.000 1.192 121 L HN -0.026 nan 8.230 nan 0.000 0.425 122 L N 4.542 125.824 121.223 0.098 0.000 2.312 122 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 122 L C -0.000 176.959 176.870 0.148 0.000 1.070 122 L CA -0.521 54.406 54.840 0.145 0.000 0.805 122 L CB 1.400 43.551 42.059 0.154 0.000 1.174 122 L HN 0.690 nan 8.230 nan 0.000 0.434 123 T N 0.368 115.028 114.554 0.177 0.000 3.150 123 T HA 0.529 4.879 4.350 -0.000 0.000 0.383 123 T C -0.358 174.551 174.700 0.348 0.000 1.313 123 T CA -0.699 61.596 62.100 0.324 0.000 1.235 123 T CB 0.628 69.592 68.868 0.161 0.000 1.088 123 T HN 0.335 nan 8.240 nan 0.000 0.556 124 V N 1.295 121.354 119.914 0.242 0.000 3.096 124 V HA 0.620 4.740 4.120 -0.000 0.000 0.319 124 V C 1.061 177.055 176.094 -0.168 0.000 1.103 124 V CA -1.278 61.054 62.300 0.054 0.000 1.016 124 V CB 1.388 33.234 31.823 0.039 0.000 1.090 124 V HN 0.644 nan 8.190 nan 0.000 0.449 125 L N 1.023 122.152 121.223 -0.156 0.000 2.270 125 L HA 0.261 4.601 4.340 -0.000 0.000 0.210 125 L C 0.590 177.355 176.870 -0.176 0.000 1.104 125 L CA 0.969 55.672 54.840 -0.229 0.000 0.804 125 L CB -0.483 41.494 42.059 -0.136 0.000 0.937 125 L HN 1.036 nan 8.230 nan 0.000 0.450 126 N N -2.992 115.646 118.700 -0.103 0.000 2.927 126 N HA 0.037 4.777 4.740 -0.000 0.000 0.248 126 N C 0.109 175.600 175.510 -0.031 0.000 1.443 126 N CA -0.773 52.235 53.050 -0.070 0.000 0.870 126 N CB 0.745 39.197 38.487 -0.058 0.000 1.444 126 N HN -0.077 nan 8.380 nan 0.000 0.519 127 E N -0.379 119.811 120.200 -0.017 0.000 2.118 127 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 127 E C 0.433 177.042 176.600 0.016 0.000 0.992 127 E CA 1.517 57.920 56.400 0.005 0.000 0.804 127 E CB 0.054 29.759 29.700 0.008 0.000 0.741 127 E HN 0.595 nan 8.360 nan 0.000 0.458 128 E N 0.748 120.952 120.200 0.007 0.000 2.097 128 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 128 E C 2.063 178.690 176.600 0.045 0.000 1.000 128 E CA 1.425 57.836 56.400 0.018 0.000 0.804 128 E CB -0.190 29.502 29.700 -0.013 0.000 0.740 128 E HN 0.384 nan 8.360 nan 0.000 0.454 129 Q N -0.409 119.405 119.800 0.023 0.000 2.084 129 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 129 Q C 2.203 178.248 176.000 0.075 0.000 0.978 129 Q CA 1.352 57.184 55.803 0.048 0.000 0.844 129 Q CB -0.209 28.538 28.738 0.015 0.000 0.898 129 Q HN 0.317 nan 8.270 nan 0.000 0.426 130 A N 1.067 123.916 122.820 0.048 0.000 1.877 130 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 130 A C 2.093 179.698 177.584 0.035 0.000 1.186 130 A CA 1.092 53.154 52.037 0.041 0.000 0.620 130 A CB -0.733 18.295 19.000 0.046 0.000 0.822 130 A HN 0.274 nan 8.150 nan 0.000 0.443 131 L N -2.257 118.997 121.223 0.052 0.000 2.046 131 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 131 L C 2.614 179.519 176.870 0.058 0.000 1.077 131 L CA 1.804 56.671 54.840 0.044 0.000 0.747 131 L CB -0.687 41.403 42.059 0.053 0.000 0.896 131 L HN 0.554 nan 8.230 nan 0.000 0.432 132 Y N 1.086 121.369 120.300 -0.028 0.000 2.224 132 Y HA -0.210 4.340 4.550 -0.000 0.000 0.289 132 Y C 2.532 178.412 175.900 -0.032 0.000 1.146 132 Y CA 1.503 59.592 58.100 -0.019 0.000 1.182 132 Y CB -0.112 38.343 38.460 -0.009 0.000 0.983 132 Y HN 0.012 nan 8.280 nan 0.000 0.524 133 R N -0.744 119.725 120.500 -0.051 0.000 2.313 133 R HA 0.191 4.531 4.340 -0.000 0.000 0.199 133 R C 1.547 177.714 176.300 -0.222 0.000 0.958 133 R CA 0.522 56.472 56.100 -0.251 0.000 1.047 133 R CB 0.022 30.053 30.300 -0.448 0.000 0.955 133 R HN 0.256 nan 8.270 nan 0.000 0.481 134 A N -0.065 122.663 122.820 -0.153 0.000 2.387 134 A HA 0.352 4.672 4.320 -0.000 0.000 0.234 134 A C 1.257 178.738 177.584 -0.172 0.000 1.253 134 A CA 0.451 52.399 52.037 -0.149 0.000 0.894 134 A CB 0.261 19.214 19.000 -0.077 0.000 0.963 134 A HN 0.345 nan 8.150 nan 0.000 0.508 135 G N -1.499 107.176 108.800 -0.209 0.000 2.175 135 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.244 135 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.244 135 G C -0.116 174.690 174.900 -0.157 0.000 0.982 135 G CA 0.232 45.205 45.100 -0.212 0.000 0.641 135 G HN 0.317 nan 8.290 nan 0.000 0.527 136 L N 0.594 121.749 121.223 -0.113 0.000 2.439 136 L HA 0.560 4.900 4.340 -0.000 0.000 0.259 136 L C 1.135 178.007 176.870 0.005 0.000 1.129 136 L CA -0.184 54.631 54.840 -0.043 0.000 0.803 136 L CB 0.467 42.523 42.059 -0.007 0.000 1.161 136 L HN 0.271 nan 8.230 nan 0.000 0.462 137 N N 1.726 120.457 118.700 0.051 0.000 2.721 137 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 137 N C 0.929 176.556 175.510 0.194 0.000 1.072 137 N CA 1.060 54.187 53.050 0.129 0.000 0.710 137 N CB -1.226 37.375 38.487 0.189 0.000 0.993 137 N HN 1.076 nan 8.380 nan 0.000 0.547 138 G N -2.542 106.297 108.800 0.064 0.000 2.176 138 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.253 138 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.253 138 G C 0.561 175.381 174.900 -0.133 0.000 0.979 138 G CA 0.781 45.919 45.100 0.064 0.000 0.641 138 G HN 0.897 nan 8.290 nan 0.000 0.530 139 G N -0.894 107.572 108.800 -0.557 0.000 2.588 139 G HA2 0.545 4.505 3.960 -0.000 0.000 0.281 139 G HA3 0.545 4.505 3.960 -0.000 0.000 0.281 139 G C -0.343 174.293 174.900 -0.439 0.000 1.236 139 G CA 0.136 44.504 45.100 -1.221 0.000 0.969 139 G HN 0.912 nan 8.290 nan 0.000 0.504 140 H N -0.238 118.593 119.070 -0.398 0.000 2.458 140 H HA 0.351 4.907 4.556 -0.000 0.000 0.330 140 H C -0.062 175.200 175.328 -0.110 0.000 1.111 140 H CA -0.875 55.054 56.048 -0.197 0.000 1.245 140 H CB 1.097 30.763 29.762 -0.160 0.000 1.456 140 H HN 0.328 nan 8.280 nan 0.000 0.488 141 N N 3.392 121.647 118.700 -0.743 0.000 2.399 141 N HA -0.032 4.708 4.740 -0.000 0.000 0.259 141 N C 0.561 175.562 175.510 -0.848 0.000 1.160 141 N CA 0.351 53.044 53.050 -0.595 0.000 0.946 141 N CB 0.022 38.258 38.487 -0.417 0.000 1.156 141 N HN 0.752 nan 8.380 nan 0.000 0.489 142 H N 1.990 120.563 119.070 -0.829 0.000 2.491 142 H HA -0.061 4.495 4.556 -0.000 0.000 0.290 142 H C 1.545 175.943 175.328 -1.551 0.000 1.050 142 H CA 0.848 56.297 56.048 -0.997 0.000 1.309 142 H CB 0.458 29.732 29.762 -0.814 0.000 1.392 142 H HN 0.659 nan 8.280 nan 0.000 0.554 143 G N 1.176 109.319 108.800 -1.096 0.000 2.442 143 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 143 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 143 G C 1.453 176.125 174.900 -0.379 0.000 1.141 143 G CA 0.836 45.512 45.100 -0.706 0.000 0.763 143 G HN 0.493 nan 8.290 nan 0.000 0.554 144 N N 0.855 119.333 118.700 -0.371 0.000 2.069 144 N HA -0.113 4.627 4.740 -0.000 0.000 0.191 144 N C 1.590 177.033 175.510 -0.112 0.000 1.031 144 N CA 1.223 54.165 53.050 -0.180 0.000 0.852 144 N CB -0.126 38.260 38.487 -0.168 0.000 1.018 144 N HN 0.212 nan 8.380 nan 0.000 0.423 145 D N 0.341 120.612 120.400 -0.215 0.000 2.144 145 D HA -0.151 4.488 4.640 -0.000 0.000 0.199 145 D C 1.618 177.957 176.300 0.065 0.000 0.984 145 D CA 0.858 54.812 54.000 -0.078 0.000 0.834 145 D CB -0.319 40.413 40.800 -0.114 0.000 0.955 145 D HN 0.445 nan 8.370 nan 0.000 0.465 146 W N 1.542 122.846 121.300 0.006 0.000 2.388 146 W HA 0.076 4.736 4.660 -0.000 0.000 0.294 146 W C 2.541 179.048 176.519 -0.020 0.000 1.212 146 W CA 0.693 58.036 57.345 -0.003 0.000 1.271 146 W CB -1.475 27.989 29.460 0.006 0.000 1.126 146 W HN 0.013 nan 8.180 nan 0.000 0.535 147 G N 0.257 109.164 108.800 0.179 0.000 2.421 147 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.216 147 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.216 147 G C 1.734 176.632 174.900 -0.003 0.000 1.171 147 G CA 1.558 46.716 45.100 0.096 0.000 0.775 147 G HN 0.224 nan 8.290 nan 0.000 0.543 148 S N 1.033 116.729 115.700 -0.005 0.000 2.399 148 S HA 0.024 4.494 4.470 -0.000 0.000 0.231 148 S C 2.737 177.243 174.600 -0.157 0.000 1.022 148 S CA 1.114 59.200 58.200 -0.189 0.000 0.983 148 S CB -0.295 62.939 63.200 0.056 0.000 0.803 148 S HN 0.594 nan 8.310 nan 0.000 0.480 149 A N 1.706 124.520 122.820 -0.010 0.000 1.898 149 A HA 0.137 4.457 4.320 -0.000 0.000 0.216 149 A C 2.377 179.948 177.584 -0.022 0.000 1.181 149 A CA 1.622 53.664 52.037 0.010 0.000 0.620 149 A CB -1.129 17.924 19.000 0.088 0.000 0.819 149 A HN 0.505 nan 8.150 nan 0.000 0.442 150 A N -0.509 122.306 122.820 -0.010 0.000 1.883 150 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 150 A C 2.249 179.802 177.584 -0.052 0.000 1.186 150 A CA 1.928 53.954 52.037 -0.018 0.000 0.624 150 A CB -1.030 17.973 19.000 0.004 0.000 0.822 150 A HN 0.401 nan 8.150 nan 0.000 0.444 151 V N -0.047 119.794 119.914 -0.121 0.000 2.295 151 V HA -0.279 3.840 4.120 -0.000 0.000 0.246 151 V C 2.556 178.583 176.094 -0.112 0.000 1.049 151 V CA 2.395 64.605 62.300 -0.151 0.000 1.024 151 V CB -0.699 30.905 31.823 -0.364 0.000 0.648 151 V HN 0.792 nan 8.190 nan 0.000 0.447 152 E N -0.504 119.620 120.200 -0.126 0.000 2.077 152 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 152 E C 2.283 178.864 176.600 -0.032 0.000 0.989 152 E CA 1.425 57.787 56.400 -0.064 0.000 0.800 152 E CB -0.045 29.625 29.700 -0.049 0.000 0.746 152 E HN 0.375 nan 8.360 nan 0.000 0.452 153 M N -0.086 119.497 119.600 -0.028 0.000 2.200 153 M HA -0.002 4.478 4.480 -0.000 0.000 0.265 153 M C 2.426 178.720 176.300 -0.010 0.000 1.066 153 M CA 1.366 56.657 55.300 -0.015 0.000 1.127 153 M CB -1.272 31.319 32.600 -0.014 0.000 1.379 153 M HN 0.248 nan 8.290 nan 0.000 0.420 154 G N 0.655 109.449 108.800 -0.010 0.000 2.440 154 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 154 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 154 G C 1.704 176.606 174.900 0.003 0.000 1.154 154 G CA 0.555 45.657 45.100 0.003 0.000 0.767 154 G HN 0.394 nan 8.290 nan 0.000 0.552 155 L N -0.125 121.097 121.223 -0.003 0.000 2.056 155 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 155 L C 2.886 179.758 176.870 0.002 0.000 1.078 155 L CA 1.208 56.050 54.840 0.002 0.000 0.749 155 L CB -0.314 41.747 42.059 0.003 0.000 0.901 155 L HN 0.189 nan 8.230 nan 0.000 0.433 156 K N 0.142 120.541 120.400 -0.001 0.000 2.283 156 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 156 K C 1.954 178.554 176.600 0.000 0.000 1.048 156 K CA 0.989 57.276 56.287 -0.000 0.000 0.948 156 K CB -0.071 32.428 32.500 -0.002 0.000 0.742 156 K HN 0.252 nan 8.250 nan 0.000 0.458 157 A N 0.892 123.712 122.820 0.001 0.000 2.208 157 A HA 0.103 4.423 4.320 -0.000 0.000 0.209 157 A C 0.940 178.526 177.584 0.003 0.000 1.161 157 A CA 0.448 52.486 52.037 0.002 0.000 0.782 157 A CB -0.038 18.964 19.000 0.004 0.000 0.816 157 A HN 0.066 nan 8.150 nan 0.000 0.477 158 L N 0.000 121.225 121.223 0.004 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.842 54.840 0.004 0.000 0.813 158 L CB 0.000 42.062 42.059 0.005 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502