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 1yoy_1_A DATA FIRST_RESID 7 DATA SEQUENCE MDDVVKFIHE VGSLKLTPRS GWLKLGIRLP ESVAEHSFRA AIIAFILALK DATA SEQUENCE SGESVEKACK AATAALFHDL HEARXXXXXX XXXXXXXXXX XXXXEEQLSW DATA SEQUENCE MESKPDFSDV EVYVSDADKL ELAFQGVEYS QQVSYAIRFA ENVELKTDAA DATA SEQUENCE KEIYRVLMER KNPVWW 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.292 176.300 -0.013 0.000 1.140 7 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 7 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 8 D N 0.648 121.053 120.400 0.009 0.000 2.117 8 D HA -0.144 4.491 4.640 -0.007 0.000 0.197 8 D C 1.162 177.474 176.300 0.019 0.000 0.987 8 D CA 1.775 55.786 54.000 0.017 0.000 0.829 8 D CB 0.085 40.902 40.800 0.029 0.000 0.961 8 D HN 0.376 nan 8.370 nan 0.000 0.460 9 D N -0.299 120.118 120.400 0.028 0.000 2.178 9 D HA -0.066 4.570 4.640 -0.007 0.000 0.202 9 D C 2.140 178.399 176.300 -0.068 0.000 0.974 9 D CA 0.302 54.327 54.000 0.043 0.000 0.841 9 D CB -0.092 40.775 40.800 0.112 0.000 0.953 9 D HN 0.089 nan 8.370 nan 0.000 0.478 10 V N 0.501 120.310 119.914 -0.175 0.000 2.358 10 V HA -0.184 3.932 4.120 -0.007 0.000 0.246 10 V C 2.621 178.585 176.094 -0.216 0.000 1.047 10 V CA 0.918 62.973 62.300 -0.408 0.000 1.035 10 V CB -0.318 31.298 31.823 -0.345 0.000 0.658 10 V HN 0.055 nan 8.190 nan 0.000 0.452 11 V N -0.343 119.501 119.914 -0.118 0.000 2.295 11 V HA -0.283 3.832 4.120 -0.007 0.000 0.246 11 V C 2.469 178.546 176.094 -0.028 0.000 1.049 11 V CA 2.018 64.261 62.300 -0.096 0.000 1.024 11 V CB -0.672 31.130 31.823 -0.036 0.000 0.648 11 V HN 0.508 nan 8.190 nan 0.000 0.447 12 K N -0.880 119.555 120.400 0.059 0.000 2.063 12 K HA -0.212 4.103 4.320 -0.007 0.000 0.208 12 K C 2.101 178.766 176.600 0.107 0.000 1.048 12 K CA 1.952 58.315 56.287 0.126 0.000 0.928 12 K CB -0.341 32.225 32.500 0.111 0.000 0.713 12 K HN 0.490 nan 8.250 nan 0.000 0.442 13 F N 1.689 121.573 119.950 -0.110 0.000 2.146 13 F HA -0.129 4.396 4.527 -0.004 0.000 0.298 13 F C 1.803 177.537 175.800 -0.110 0.000 1.096 13 F CA 1.166 59.101 58.000 -0.108 0.000 1.275 13 F CB -0.114 38.702 39.000 -0.307 0.000 1.008 13 F HN -0.103 nan 8.300 nan 0.000 0.480 14 I N -0.383 120.041 120.570 -0.242 0.000 2.252 14 I HA -0.309 3.857 4.170 -0.007 0.000 0.245 14 I C 2.453 178.390 176.117 -0.301 0.000 1.102 14 I CA 1.112 62.205 61.300 -0.345 0.000 1.385 14 I CB -0.790 37.047 38.000 -0.271 0.000 1.064 14 I HN 0.174 nan 8.210 nan 0.000 0.414 15 H N 0.479 119.459 119.070 -0.150 0.000 2.352 15 H HA -0.214 4.337 4.556 -0.009 0.000 0.299 15 H C 2.116 177.360 175.328 -0.139 0.000 1.097 15 H CA 1.800 57.779 56.048 -0.115 0.000 1.311 15 H CB -0.223 29.497 29.762 -0.069 0.000 1.377 15 H HN 0.462 nan 8.280 nan 0.000 0.504 16 E N 0.682 120.859 120.200 -0.039 0.000 2.077 16 E HA -0.113 4.233 4.350 -0.007 0.000 0.193 16 E C 2.310 178.796 176.600 -0.191 0.000 0.989 16 E CA 1.030 57.378 56.400 -0.087 0.000 0.800 16 E CB 0.126 29.800 29.700 -0.043 0.000 0.746 16 E HN 0.090 nan 8.360 nan 0.000 0.452 17 V N 0.813 120.495 119.914 -0.387 0.000 2.469 17 V HA -0.233 3.883 4.120 -0.007 0.000 0.251 17 V C 2.366 178.337 176.094 -0.205 0.000 1.064 17 V CA 1.893 63.965 62.300 -0.381 0.000 1.066 17 V CB -0.877 30.611 31.823 -0.559 0.000 0.667 17 V HN 0.531 nan 8.190 nan 0.000 0.461 18 G N -0.052 108.655 108.800 -0.154 0.000 2.471 18 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.219 18 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.219 18 G C 1.793 176.658 174.900 -0.058 0.000 1.125 18 G CA 1.155 46.204 45.100 -0.086 0.000 0.775 18 G HN 0.667 nan 8.290 nan 0.000 0.548 19 S N 0.455 116.122 115.700 -0.056 0.000 2.447 19 S HA 0.029 4.495 4.470 -0.007 0.000 0.233 19 S C 2.202 176.784 174.600 -0.031 0.000 1.006 19 S CA 0.683 58.863 58.200 -0.034 0.000 0.957 19 S CB -0.311 62.874 63.200 -0.025 0.000 0.773 19 S HN 0.301 nan 8.310 nan 0.000 0.507 20 L N 0.599 121.793 121.223 -0.048 0.000 2.362 20 L HA 0.052 4.388 4.340 -0.007 0.000 0.219 20 L C 2.416 179.280 176.870 -0.011 0.000 1.134 20 L CA 0.919 55.741 54.840 -0.029 0.000 0.807 20 L CB -0.418 41.615 42.059 -0.043 0.000 0.927 20 L HN 0.319 nan 8.230 nan 0.000 0.447 21 K N 0.221 120.606 120.400 -0.024 0.000 2.365 21 K HA 0.003 4.318 4.320 -0.007 0.000 0.199 21 K C 1.473 178.071 176.600 -0.004 0.000 1.045 21 K CA 0.794 57.071 56.287 -0.017 0.000 0.962 21 K CB 0.124 32.603 32.500 -0.034 0.000 0.759 21 K HN 0.350 nan 8.250 nan 0.000 0.469 22 L N 0.403 121.624 121.223 -0.003 0.000 2.693 22 L HA 0.110 4.446 4.340 -0.007 0.000 0.235 22 L C -0.014 176.865 176.870 0.014 0.000 1.127 22 L CA -0.014 54.828 54.840 0.003 0.000 0.914 22 L CB 0.725 42.782 42.059 -0.004 0.000 1.193 22 L HN -0.109 nan 8.230 nan 0.000 0.502 23 T N 2.448 117.014 114.554 0.020 0.000 2.770 23 T HA 0.339 4.684 4.350 -0.007 0.000 0.297 23 T C -2.472 172.261 174.700 0.054 0.000 0.997 23 T CA -1.370 60.747 62.100 0.029 0.000 0.949 23 T CB 1.444 70.323 68.868 0.019 0.000 0.941 23 T HN -0.152 nan 8.240 nan 0.000 0.457 24 P HA 0.175 nan 4.420 nan 0.000 0.271 24 P C -0.150 177.221 177.300 0.117 0.000 1.218 24 P CA -0.624 62.535 63.100 0.099 0.000 0.780 24 P CB 0.619 32.373 31.700 0.089 0.000 0.901 25 R N 1.798 122.411 120.500 0.190 0.000 2.291 25 R HA 0.080 4.415 4.340 -0.007 0.000 0.333 25 R C 1.296 177.681 176.300 0.142 0.000 1.082 25 R CA 0.263 56.470 56.100 0.179 0.000 0.948 25 R CB -0.182 30.313 30.300 0.324 0.000 1.009 25 R HN 0.578 nan 8.270 nan 0.000 0.460 26 S N 1.580 117.302 115.700 0.037 0.000 2.461 26 S HA -0.064 4.402 4.470 -0.007 0.000 0.228 26 S C 1.946 176.544 174.600 -0.004 0.000 1.005 26 S CA 0.553 58.775 58.200 0.037 0.000 0.942 26 S CB 0.102 63.319 63.200 0.027 0.000 0.776 26 S HN 0.674 nan 8.310 nan 0.000 0.514 27 G N 0.943 109.670 108.800 -0.122 0.000 2.469 27 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.220 27 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.220 27 G C 1.024 175.834 174.900 -0.150 0.000 1.136 27 G CA 0.749 45.768 45.100 -0.135 0.000 0.759 27 G HN 0.731 nan 8.290 nan 0.000 0.562 28 W N 0.374 121.646 121.300 -0.047 0.000 2.519 28 W HA 0.215 4.871 4.660 -0.007 0.000 0.266 28 W C 2.359 178.815 176.519 -0.105 0.000 1.253 28 W CA -0.483 56.756 57.345 -0.176 0.000 1.274 28 W CB -0.236 29.093 29.460 -0.218 0.000 1.114 28 W HN 0.094 nan 8.180 nan 0.000 0.596 29 L N 1.313 122.626 121.223 0.150 0.000 2.046 29 L HA -0.245 4.090 4.340 -0.007 0.000 0.208 29 L C 2.573 179.479 176.870 0.059 0.000 1.077 29 L CA 1.770 56.660 54.840 0.082 0.000 0.747 29 L CB -0.836 41.261 42.059 0.063 0.000 0.896 29 L HN 0.073 nan 8.230 nan 0.000 0.432 30 K N -0.343 120.098 120.400 0.069 0.000 2.365 30 K HA -0.111 4.205 4.320 -0.007 0.000 0.199 30 K C 1.652 178.280 176.600 0.047 0.000 1.045 30 K CA 0.917 57.233 56.287 0.049 0.000 0.962 30 K CB -0.158 32.371 32.500 0.049 0.000 0.759 30 K HN 0.152 nan 8.250 nan 0.000 0.469 31 L N 0.724 121.998 121.223 0.086 0.000 2.552 31 L HA 0.166 4.502 4.340 -0.007 0.000 0.227 31 L C 1.372 178.259 176.870 0.029 0.000 1.146 31 L CA 1.477 56.366 54.840 0.082 0.000 0.858 31 L CB 0.018 42.178 42.059 0.168 0.000 0.969 31 L HN 0.638 nan 8.230 nan 0.000 0.451 32 G N -0.667 108.140 108.800 0.012 0.000 2.176 32 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.232 32 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.232 32 G C 0.388 175.261 174.900 -0.044 0.000 0.986 32 G CA -0.109 44.984 45.100 -0.012 0.000 0.643 32 G HN 0.247 nan 8.290 nan 0.000 0.522 33 I N 1.560 122.084 120.570 -0.077 0.000 2.421 33 I HA 0.255 4.421 4.170 -0.007 0.000 0.291 33 I C 1.773 177.823 176.117 -0.111 0.000 1.089 33 I CA -0.652 60.538 61.300 -0.183 0.000 1.354 33 I CB 0.824 38.560 38.000 -0.441 0.000 1.413 33 I HN -0.011 nan 8.210 nan 0.000 0.513 34 R N 5.381 125.828 120.500 -0.089 0.000 2.140 34 R HA 0.234 4.570 4.340 -0.007 0.000 0.213 34 R C 0.294 176.576 176.300 -0.031 0.000 1.059 34 R CA 0.827 56.901 56.100 -0.042 0.000 1.000 34 R CB 0.038 30.320 30.300 -0.031 0.000 0.910 34 R HN 0.521 nan 8.270 nan 0.000 0.455 35 L N 3.389 124.584 121.223 -0.047 0.000 2.556 35 L HA 0.307 4.643 4.340 -0.007 0.000 0.243 35 L C -2.078 174.785 176.870 -0.012 0.000 1.331 35 L CA -1.519 53.312 54.840 -0.016 0.000 0.927 35 L CB 1.456 43.511 42.059 -0.008 0.000 1.219 35 L HN -0.086 nan 8.230 nan 0.000 0.490 36 P HA 0.069 nan 4.420 nan 0.000 0.273 36 P C -0.439 176.936 177.300 0.126 0.000 1.250 36 P CA -0.506 62.611 63.100 0.028 0.000 0.793 36 P CB 0.594 32.367 31.700 0.122 0.000 1.011 37 E N 0.278 120.587 120.200 0.182 0.000 2.534 37 E HA 0.141 4.486 4.350 -0.007 0.000 0.264 37 E C 0.186 176.898 176.600 0.186 0.000 0.981 37 E CA -0.532 55.966 56.400 0.163 0.000 0.948 37 E CB -0.091 29.709 29.700 0.167 0.000 0.934 37 E HN 0.434 nan 8.360 nan 0.000 0.459 38 S N 1.914 117.695 115.700 0.136 0.000 2.645 38 S HA 0.114 4.579 4.470 -0.007 0.000 0.266 38 S C 1.117 175.812 174.600 0.158 0.000 1.258 38 S CA -0.591 57.682 58.200 0.121 0.000 0.990 38 S CB 1.470 64.710 63.200 0.067 0.000 0.967 38 S HN 0.455 nan 8.310 nan 0.000 0.556 39 V N 1.599 121.591 119.914 0.131 0.000 2.332 39 V HA -0.181 3.934 4.120 -0.007 0.000 0.248 39 V C 2.987 179.175 176.094 0.156 0.000 1.055 39 V CA 2.362 64.757 62.300 0.158 0.000 1.038 39 V CB -1.847 30.030 31.823 0.089 0.000 0.651 39 V HN 1.005 nan 8.190 nan 0.000 0.450 40 A N -0.322 122.549 122.820 0.085 0.000 1.883 40 A HA -0.286 4.029 4.320 -0.007 0.000 0.217 40 A C 2.177 179.822 177.584 0.103 0.000 1.186 40 A CA 2.115 54.187 52.037 0.057 0.000 0.624 40 A CB -0.533 18.468 19.000 0.002 0.000 0.822 40 A HN 0.625 nan 8.150 nan 0.000 0.444 41 E N -1.529 118.737 120.200 0.110 0.000 2.058 41 E HA -0.264 4.082 4.350 -0.007 0.000 0.194 41 E C 1.975 178.715 176.600 0.234 0.000 0.997 41 E CA 1.458 57.947 56.400 0.148 0.000 0.801 41 E CB -0.324 29.438 29.700 0.104 0.000 0.746 41 E HN 0.872 nan 8.360 nan 0.000 0.450 42 H N 0.451 119.608 119.070 0.145 0.000 2.319 42 H HA -0.088 4.463 4.556 -0.009 0.000 0.297 42 H C 1.956 177.355 175.328 0.118 0.000 1.097 42 H CA 2.200 58.336 56.048 0.146 0.000 1.285 42 H CB -0.109 29.753 29.762 0.167 0.000 1.368 42 H HN -0.040 nan 8.280 nan 0.000 0.495 43 S N -0.278 115.378 115.700 -0.072 0.000 2.395 43 S HA -0.062 4.404 4.470 -0.007 0.000 0.225 43 S C 1.819 176.375 174.600 -0.073 0.000 1.027 43 S CA 0.636 58.750 58.200 -0.143 0.000 0.965 43 S CB -0.560 62.634 63.200 -0.009 0.000 0.812 43 S HN 0.485 nan 8.310 nan 0.000 0.482 44 F N 2.937 122.826 119.950 -0.101 0.000 2.027 44 F HA -0.251 4.273 4.527 -0.004 0.000 0.297 44 F C 2.402 178.133 175.800 -0.114 0.000 1.129 44 F CA 2.125 60.069 58.000 -0.094 0.000 1.195 44 F CB -0.360 38.597 39.000 -0.073 0.000 0.960 44 F HN 0.018 nan 8.300 nan 0.000 0.485 45 R N 0.067 120.401 120.500 -0.277 0.000 2.153 45 R HA 0.041 4.377 4.340 -0.007 0.000 0.218 45 R C 2.271 178.376 176.300 -0.325 0.000 1.072 45 R CA 0.937 56.789 56.100 -0.414 0.000 0.990 45 R CB -0.507 29.692 30.300 -0.169 0.000 0.889 45 R HN 0.406 nan 8.270 nan 0.000 0.452 46 A N 0.637 123.291 122.820 -0.277 0.000 1.972 46 A HA -0.069 4.246 4.320 -0.007 0.000 0.219 46 A C 2.282 179.748 177.584 -0.196 0.000 1.169 46 A CA 1.521 53.411 52.037 -0.244 0.000 0.635 46 A CB -0.625 18.154 19.000 -0.369 0.000 0.810 46 A HN 0.502 nan 8.150 nan 0.000 0.446 47 A N -0.024 122.667 122.820 -0.215 0.000 1.873 47 A HA -0.041 4.275 4.320 -0.007 0.000 0.215 47 A C 2.097 179.586 177.584 -0.158 0.000 1.186 47 A CA 1.448 53.391 52.037 -0.157 0.000 0.616 47 A CB -0.560 18.352 19.000 -0.146 0.000 0.823 47 A HN 0.470 nan 8.150 nan 0.000 0.442 48 I N -0.379 120.018 120.570 -0.289 0.000 2.226 48 I HA -0.249 3.917 4.170 -0.007 0.000 0.245 48 I C 2.246 178.287 176.117 -0.127 0.000 1.100 48 I CA 1.228 62.369 61.300 -0.264 0.000 1.374 48 I CB -0.253 37.471 38.000 -0.460 0.000 1.057 48 I HN 0.300 nan 8.210 nan 0.000 0.413 49 I N 0.557 121.023 120.570 -0.173 0.000 2.252 49 I HA -0.273 3.893 4.170 -0.007 0.000 0.245 49 I C 2.755 178.840 176.117 -0.053 0.000 1.102 49 I CA 1.272 62.496 61.300 -0.126 0.000 1.385 49 I CB -0.433 37.479 38.000 -0.148 0.000 1.064 49 I HN 0.172 nan 8.210 nan 0.000 0.414 50 A N 0.637 123.434 122.820 -0.039 0.000 1.902 50 A HA -0.266 4.049 4.320 -0.007 0.000 0.217 50 A C 2.240 179.799 177.584 -0.043 0.000 1.181 50 A CA 1.463 53.495 52.037 -0.008 0.000 0.623 50 A CB -1.020 17.984 19.000 0.006 0.000 0.818 50 A HN 0.447 nan 8.150 nan 0.000 0.443 51 F N 0.801 120.660 119.950 -0.152 0.000 2.065 51 F HA -0.237 4.286 4.527 -0.007 0.000 0.298 51 F C 1.995 177.692 175.800 -0.172 0.000 1.112 51 F CA 2.119 60.024 58.000 -0.159 0.000 1.212 51 F CB -0.317 38.599 39.000 -0.141 0.000 0.975 51 F HN 0.199 nan 8.300 nan 0.000 0.476 52 I N 0.019 120.573 120.570 -0.026 0.000 2.208 52 I HA -0.352 3.814 4.170 -0.007 0.000 0.245 52 I C 2.421 178.420 176.117 -0.197 0.000 1.097 52 I CA 1.342 62.571 61.300 -0.120 0.000 1.363 52 I CB -0.618 37.364 38.000 -0.029 0.000 1.051 52 I HN 0.229 nan 8.210 nan 0.000 0.413 53 L N 0.371 121.494 121.223 -0.167 0.000 2.017 53 L HA -0.221 4.115 4.340 -0.007 0.000 0.208 53 L C 2.903 179.539 176.870 -0.390 0.000 1.073 53 L CA 1.427 56.174 54.840 -0.155 0.000 0.745 53 L CB -0.802 41.254 42.059 -0.006 0.000 0.894 53 L HN 0.264 nan 8.230 nan 0.000 0.432 54 A N 0.334 122.726 122.820 -0.714 0.000 1.865 54 A HA -0.204 4.112 4.320 -0.007 0.000 0.217 54 A C 2.250 179.488 177.584 -0.577 0.000 1.191 54 A CA 1.573 52.978 52.037 -1.053 0.000 0.623 54 A CB -0.883 17.549 19.000 -0.947 0.000 0.826 54 A HN 0.343 nan 8.150 nan 0.000 0.444 55 L N -0.764 120.143 121.223 -0.526 0.000 2.043 55 L HA -0.231 4.105 4.340 -0.007 0.000 0.212 55 L C 2.405 179.131 176.870 -0.240 0.000 1.075 55 L CA 1.563 56.166 54.840 -0.394 0.000 0.752 55 L CB -0.493 41.292 42.059 -0.456 0.000 0.891 55 L HN 0.272 nan 8.230 nan 0.000 0.432 56 K N -0.342 119.936 120.400 -0.203 0.000 2.283 56 K HA -0.013 4.303 4.320 -0.007 0.000 0.202 56 K C 1.767 178.319 176.600 -0.079 0.000 1.048 56 K CA 0.722 56.943 56.287 -0.111 0.000 0.948 56 K CB -0.191 32.267 32.500 -0.071 0.000 0.742 56 K HN 0.195 nan 8.250 nan 0.000 0.458 57 S N -0.155 115.481 115.700 -0.107 0.000 2.660 57 S HA 0.199 4.664 4.470 -0.007 0.000 0.227 57 S C 0.938 175.522 174.600 -0.028 0.000 0.948 57 S CA 0.397 58.584 58.200 -0.021 0.000 0.948 57 S CB 0.372 63.625 63.200 0.088 0.000 0.779 57 S HN 0.497 nan 8.310 nan 0.000 0.487 58 G N 1.758 110.514 108.800 -0.073 0.000 2.136 58 G HA2 -0.196 3.759 3.960 -0.007 0.000 0.242 58 G HA3 -0.196 3.759 3.960 -0.007 0.000 0.242 58 G C -0.282 174.576 174.900 -0.070 0.000 0.989 58 G CA -0.312 44.753 45.100 -0.057 0.000 0.682 58 G HN 0.414 nan 8.290 nan 0.000 0.522 59 E N 0.828 120.950 120.200 -0.131 0.000 2.319 59 E HA 0.501 4.846 4.350 -0.007 0.000 0.268 59 E C 1.093 177.611 176.600 -0.137 0.000 1.050 59 E CA 0.274 56.597 56.400 -0.128 0.000 0.878 59 E CB 1.326 30.896 29.700 -0.218 0.000 1.066 59 E HN 0.620 nan 8.360 nan 0.000 0.406 60 S N -0.026 115.621 115.700 -0.088 0.000 2.584 60 S HA 0.034 4.500 4.470 -0.007 0.000 0.270 60 S C 1.460 175.994 174.600 -0.112 0.000 1.346 60 S CA -0.695 57.459 58.200 -0.076 0.000 1.018 60 S CB 0.685 63.866 63.200 -0.033 0.000 0.899 60 S HN 0.284 nan 8.310 nan 0.000 0.542 61 V N 2.047 121.912 119.914 -0.082 0.000 2.324 61 V HA -0.207 3.908 4.120 -0.007 0.000 0.250 61 V C 2.586 178.698 176.094 0.029 0.000 1.060 61 V CA 2.486 64.760 62.300 -0.043 0.000 1.042 61 V CB -1.452 30.402 31.823 0.051 0.000 0.650 61 V HN 0.894 nan 8.190 nan 0.000 0.450 62 E N 0.117 120.334 120.200 0.029 0.000 2.085 62 E HA -0.198 4.148 4.350 -0.007 0.000 0.194 62 E C 2.253 178.884 176.600 0.053 0.000 0.994 62 E CA 1.188 57.620 56.400 0.053 0.000 0.801 62 E CB -0.287 29.437 29.700 0.040 0.000 0.743 62 E HN 0.505 nan 8.360 nan 0.000 0.453 63 K N 0.102 120.511 120.400 0.014 0.000 2.103 63 K HA 0.048 4.363 4.320 -0.007 0.000 0.204 63 K C 2.180 178.769 176.600 -0.017 0.000 1.052 63 K CA 0.941 57.239 56.287 0.018 0.000 0.945 63 K CB -0.123 32.379 32.500 0.003 0.000 0.722 63 K HN 0.135 nan 8.250 nan 0.000 0.443 64 A N 1.096 123.846 122.820 -0.117 0.000 1.933 64 A HA -0.181 4.134 4.320 -0.007 0.000 0.218 64 A C 2.457 180.115 177.584 0.123 0.000 1.175 64 A CA 1.438 53.338 52.037 -0.227 0.000 0.628 64 A CB -0.881 17.696 19.000 -0.704 0.000 0.814 64 A HN 0.371 nan 8.150 nan 0.000 0.444 65 C N -0.841 118.593 119.300 0.224 0.000 2.440 65 C HA -0.030 4.426 4.460 -0.007 0.000 0.278 65 C C 2.655 177.738 174.990 0.155 0.000 1.295 65 C CA 1.222 60.388 59.018 0.246 0.000 1.738 65 C CB -0.910 26.944 27.740 0.190 0.000 1.987 65 C HN 0.707 nan 8.230 nan 0.000 0.492 66 K N 1.237 121.719 120.400 0.136 0.000 2.057 66 K HA -0.129 4.187 4.320 -0.007 0.000 0.207 66 K C 2.138 178.770 176.600 0.053 0.000 1.049 66 K CA 1.538 57.916 56.287 0.152 0.000 0.931 66 K CB -0.264 32.356 32.500 0.199 0.000 0.714 66 K HN 0.418 nan 8.250 nan 0.000 0.440 67 A N 1.241 124.097 122.820 0.061 0.000 1.877 67 A HA -0.133 4.183 4.320 -0.007 0.000 0.216 67 A C 2.347 179.925 177.584 -0.009 0.000 1.186 67 A CA 1.936 53.996 52.037 0.038 0.000 0.620 67 A CB -0.879 18.150 19.000 0.049 0.000 0.822 67 A HN 0.477 nan 8.150 nan 0.000 0.443 68 A N -0.861 121.987 122.820 0.047 0.000 1.873 68 A HA -0.181 4.135 4.320 -0.007 0.000 0.218 68 A C 2.340 179.917 177.584 -0.012 0.000 1.193 68 A CA 2.635 54.687 52.037 0.024 0.000 0.629 68 A CB -1.460 17.572 19.000 0.053 0.000 0.826 68 A HN 0.459 nan 8.150 nan 0.000 0.447 69 T N 0.131 114.685 114.554 -0.000 0.000 2.777 69 T HA 0.044 4.390 4.350 -0.007 0.000 0.266 69 T C 2.234 176.871 174.700 -0.104 0.000 1.040 69 T CA 1.528 63.666 62.100 0.063 0.000 1.141 69 T CB -0.515 68.452 68.868 0.166 0.000 0.868 69 T HN 0.633 nan 8.240 nan 0.000 0.444 70 A N 1.566 123.997 122.820 -0.648 0.000 1.940 70 A HA 0.057 4.373 4.320 -0.007 0.000 0.219 70 A C 2.624 180.090 177.584 -0.197 0.000 1.176 70 A CA 1.947 53.404 52.037 -0.967 0.000 0.631 70 A CB -1.080 17.355 19.000 -0.941 0.000 0.814 70 A HN 0.520 nan 8.150 nan 0.000 0.446 71 A N -0.457 122.302 122.820 -0.101 0.000 1.930 71 A HA 0.027 4.343 4.320 -0.007 0.000 0.217 71 A C 2.150 179.761 177.584 0.046 0.000 1.175 71 A CA 1.344 53.369 52.037 -0.019 0.000 0.627 71 A CB -0.525 18.434 19.000 -0.067 0.000 0.815 71 A HN 0.475 nan 8.150 nan 0.000 0.443 72 L N -2.158 119.093 121.223 0.047 0.000 2.046 72 L HA -0.155 4.181 4.340 -0.007 0.000 0.208 72 L C 2.279 179.165 176.870 0.027 0.000 1.077 72 L CA 1.292 56.150 54.840 0.030 0.000 0.747 72 L CB -0.487 41.584 42.059 0.019 0.000 0.896 72 L HN 0.385 nan 8.230 nan 0.000 0.432 73 F N -1.464 118.539 119.950 0.089 0.000 2.558 73 F HA -0.119 4.405 4.527 -0.004 0.000 0.298 73 F C 2.554 178.471 175.800 0.196 0.000 1.119 73 F CA 0.775 58.884 58.000 0.181 0.000 1.451 73 F CB -0.455 38.692 39.000 0.245 0.000 1.091 73 F HN 0.183 nan 8.300 nan 0.000 0.563 74 H N 0.068 119.277 119.070 0.233 0.000 2.387 74 H HA -0.116 4.435 4.556 -0.008 0.000 0.299 74 H C 0.706 176.187 175.328 0.255 0.000 1.090 74 H CA 1.724 57.910 56.048 0.230 0.000 1.332 74 H CB 0.139 29.989 29.762 0.147 0.000 1.386 74 H HN 0.165 nan 8.280 nan 0.000 0.516 75 D N 0.355 120.818 120.400 0.105 0.000 2.363 75 D HA 0.051 4.686 4.640 -0.007 0.000 0.214 75 D C 2.245 178.390 176.300 -0.257 0.000 1.093 75 D CA -0.170 53.750 54.000 -0.134 0.000 0.837 75 D CB 0.538 41.370 40.800 0.053 0.000 0.948 75 D HN 0.377 nan 8.370 nan 0.000 0.507 76 L N 1.447 122.636 121.223 -0.057 0.000 2.079 76 L HA -0.211 4.125 4.340 -0.007 0.000 0.210 76 L C 2.600 179.457 176.870 -0.022 0.000 1.081 76 L CA 1.190 56.023 54.840 -0.011 0.000 0.752 76 L CB -0.737 41.405 42.059 0.138 0.000 0.896 76 L HN 0.312 nan 8.230 nan 0.000 0.433 77 H N 0.026 119.147 119.070 0.085 0.000 2.457 77 H HA -0.183 4.370 4.556 -0.005 0.000 0.297 77 H C 1.322 176.682 175.328 0.054 0.000 1.092 77 H CA 1.288 57.380 56.048 0.073 0.000 1.309 77 H CB -0.511 29.279 29.762 0.046 0.000 1.382 77 H HN 0.504 nan 8.280 nan 0.000 0.535 78 E N 0.863 120.820 120.200 -0.405 0.000 2.515 78 E HA 0.019 4.365 4.350 -0.007 0.000 0.201 78 E C 2.191 178.763 176.600 -0.046 0.000 1.071 78 E CA 0.439 56.741 56.400 -0.164 0.000 0.880 78 E CB 0.077 29.659 29.700 -0.197 0.000 0.828 78 E HN 0.649 nan 8.360 nan 0.000 0.540 79 A N 1.177 123.979 122.820 -0.030 0.000 1.968 79 A HA -0.060 4.255 4.320 -0.007 0.000 0.217 79 A C 1.339 178.941 177.584 0.030 0.000 1.169 79 A CA 0.722 52.758 52.037 -0.001 0.000 0.638 79 A CB 0.095 19.092 19.000 -0.006 0.000 0.812 79 A HN 0.035 nan 8.150 nan 0.000 0.446 102 E N 0.323 120.537 120.200 0.024 0.000 4.429 102 E HA -0.474 3.871 4.350 -0.007 0.000 0.185 102 E C 1.589 178.257 176.600 0.113 0.000 1.272 102 E CA 2.149 58.585 56.400 0.060 0.000 2.340 102 E CB -0.987 28.755 29.700 0.069 0.000 1.837 102 E HN 0.408 nan 8.360 nan 0.000 0.389 103 Q N 0.200 120.099 119.800 0.166 0.000 2.181 103 Q HA -0.097 4.239 4.340 -0.007 0.000 0.205 103 Q C 1.965 178.129 176.000 0.273 0.000 0.980 103 Q CA 1.763 57.741 55.803 0.291 0.000 0.862 103 Q CB -0.004 28.938 28.738 0.339 0.000 0.905 103 Q HN 0.605 nan 8.270 nan 0.000 0.429 104 L N 0.356 121.605 121.223 0.043 0.000 2.628 104 L HA 0.089 4.425 4.340 -0.007 0.000 0.229 104 L C 2.076 178.642 176.870 -0.507 0.000 1.137 104 L CA 0.283 54.919 54.840 -0.340 0.000 0.909 104 L CB -0.013 41.887 42.059 -0.265 0.000 1.137 104 L HN 0.207 nan 8.230 nan 0.000 0.470 105 S N 0.719 116.313 115.700 -0.176 0.000 2.407 105 S HA -0.234 4.232 4.470 -0.007 0.000 0.235 105 S C 1.698 176.220 174.600 -0.129 0.000 1.036 105 S CA 1.305 59.437 58.200 -0.113 0.000 1.013 105 S CB -0.708 62.502 63.200 0.016 0.000 0.820 105 S HN 0.751 nan 8.310 nan 0.000 0.476 106 W N 0.595 121.849 121.300 -0.077 0.000 2.611 106 W HA 0.354 5.010 4.660 -0.007 0.000 0.251 106 W C 0.523 176.990 176.519 -0.086 0.000 1.265 106 W CA -0.485 56.814 57.345 -0.075 0.000 1.295 106 W CB -0.745 28.661 29.460 -0.090 0.000 1.129 106 W HN 0.248 nan 8.180 nan 0.000 0.630 107 M N 1.694 120.818 119.600 -0.793 0.000 2.264 107 M HA 0.076 4.552 4.480 -0.007 0.000 0.352 107 M C 1.477 177.585 176.300 -0.321 0.000 1.173 107 M CA 0.044 54.998 55.300 -0.577 0.000 1.075 107 M CB 2.113 34.201 32.600 -0.853 0.000 1.621 107 M HN -0.052 nan 8.290 nan 0.000 0.457 108 E N 1.092 121.177 120.200 -0.191 0.000 2.216 108 E HA -0.005 4.340 4.350 -0.007 0.000 0.192 108 E C -0.512 175.993 176.600 -0.159 0.000 0.988 108 E CA 0.557 56.876 56.400 -0.136 0.000 0.834 108 E CB 0.542 30.192 29.700 -0.083 0.000 0.772 108 E HN 0.588 nan 8.360 nan 0.000 0.479 109 S N 0.022 115.604 115.700 -0.197 0.000 2.511 109 S HA 0.211 4.676 4.470 -0.007 0.000 0.233 109 S C -1.034 173.408 174.600 -0.264 0.000 1.104 109 S CA -0.619 57.462 58.200 -0.198 0.000 1.129 109 S CB 1.192 64.303 63.200 -0.148 0.000 1.159 109 S HN 0.257 nan 8.310 nan 0.000 0.451 110 K N 1.658 121.865 120.400 -0.321 0.000 3.239 110 K HA -0.082 4.233 4.320 -0.007 0.000 0.269 110 K C -2.469 173.921 176.600 -0.350 0.000 1.193 110 K CA -0.003 56.110 56.287 -0.290 0.000 0.803 110 K CB -0.945 31.430 32.500 -0.209 0.000 1.320 110 K HN 0.466 nan 8.250 nan 0.000 0.509 111 P HA 0.018 nan 4.420 nan 0.000 0.266 111 P C -0.508 176.336 177.300 -0.759 0.000 1.195 111 P CA 0.196 62.899 63.100 -0.662 0.000 0.768 111 P CB 0.648 31.775 31.700 -0.954 0.000 0.838 112 D N 1.808 121.869 120.400 -0.564 0.000 2.441 112 D HA 0.151 4.786 4.640 -0.007 0.000 0.221 112 D C -0.402 175.729 176.300 -0.282 0.000 1.156 112 D CA -0.407 53.386 54.000 -0.344 0.000 0.896 112 D CB -0.394 40.300 40.800 -0.176 0.000 1.028 112 D HN 0.071 nan 8.370 nan 0.000 0.509 113 F N 1.243 121.170 119.950 -0.039 0.000 2.664 113 F HA 0.070 4.593 4.527 -0.007 0.000 0.303 113 F C 2.432 178.235 175.800 0.005 0.000 1.092 113 F CA -0.193 57.803 58.000 -0.007 0.000 1.305 113 F CB -0.471 38.533 39.000 0.007 0.000 1.054 113 F HN 0.330 nan 8.300 nan 0.000 0.565 114 S N 0.005 115.784 115.700 0.132 0.000 2.383 114 S HA -0.222 4.244 4.470 -0.007 0.000 0.229 114 S C 1.561 176.195 174.600 0.056 0.000 1.030 114 S CA 1.594 59.841 58.200 0.077 0.000 1.002 114 S CB -0.578 62.639 63.200 0.027 0.000 0.829 114 S HN 0.492 nan 8.310 nan 0.000 0.467 115 D N 1.779 122.218 120.400 0.066 0.000 2.349 115 D HA -0.008 4.628 4.640 -0.007 0.000 0.224 115 D C 1.451 177.782 176.300 0.051 0.000 1.029 115 D CA 0.701 54.726 54.000 0.040 0.000 0.879 115 D CB -0.126 40.704 40.800 0.050 0.000 0.906 115 D HN 0.609 nan 8.370 nan 0.000 0.528 116 V N -3.790 116.182 119.914 0.097 0.000 3.432 116 V HA 0.234 4.350 4.120 -0.007 0.000 0.298 116 V C 1.584 177.691 176.094 0.022 0.000 1.464 116 V CA -0.274 62.111 62.300 0.142 0.000 1.046 116 V CB 0.622 32.597 31.823 0.254 0.000 0.887 116 V HN -0.183 nan 8.190 nan 0.000 0.441 117 E N 1.203 121.399 120.200 -0.006 0.000 2.160 117 E HA -0.154 4.192 4.350 -0.007 0.000 0.195 117 E C 2.246 178.785 176.600 -0.103 0.000 0.991 117 E CA 1.559 57.947 56.400 -0.019 0.000 0.810 117 E CB -0.356 29.357 29.700 0.021 0.000 0.742 117 E HN 0.536 nan 8.360 nan 0.000 0.466 118 V N 0.627 120.407 119.914 -0.223 0.000 2.287 118 V HA -0.298 3.817 4.120 -0.007 0.000 0.248 118 V C 1.887 177.825 176.094 -0.259 0.000 1.053 118 V CA 1.819 63.944 62.300 -0.293 0.000 1.027 118 V CB -0.449 31.118 31.823 -0.426 0.000 0.646 118 V HN 0.185 nan 8.190 nan 0.000 0.447 119 Y N 0.021 120.301 120.300 -0.033 0.000 2.224 119 Y HA -0.124 4.421 4.550 -0.008 0.000 0.289 119 Y C 2.480 178.342 175.900 -0.063 0.000 1.146 119 Y CA 1.592 59.666 58.100 -0.044 0.000 1.182 119 Y CB -1.227 37.205 38.460 -0.045 0.000 0.983 119 Y HN 0.151 nan 8.280 nan 0.000 0.524 120 V N -0.955 118.981 119.914 0.037 0.000 2.307 120 V HA -0.278 3.838 4.120 -0.007 0.000 0.245 120 V C 2.556 178.575 176.094 -0.125 0.000 1.045 120 V CA 1.965 64.226 62.300 -0.065 0.000 1.024 120 V CB -1.071 30.683 31.823 -0.115 0.000 0.651 120 V HN 0.469 nan 8.190 nan 0.000 0.449 121 S N 0.004 115.633 115.700 -0.118 0.000 2.359 121 S HA -0.292 4.173 4.470 -0.007 0.000 0.223 121 S C 1.800 176.373 174.600 -0.046 0.000 1.039 121 S CA 2.281 60.422 58.200 -0.099 0.000 1.042 121 S CB -0.514 62.645 63.200 -0.069 0.000 0.915 121 S HN 0.639 nan 8.310 nan 0.000 0.439 122 D N 0.916 121.303 120.400 -0.022 0.000 2.144 122 D HA 0.072 4.708 4.640 -0.007 0.000 0.200 122 D C 2.216 178.536 176.300 0.033 0.000 0.978 122 D CA 1.278 55.283 54.000 0.008 0.000 0.833 122 D CB -0.614 40.206 40.800 0.035 0.000 0.961 122 D HN 0.493 nan 8.370 nan 0.000 0.470 123 A N 0.866 123.702 122.820 0.027 0.000 1.898 123 A HA -0.169 4.147 4.320 -0.007 0.000 0.216 123 A C 1.825 179.426 177.584 0.028 0.000 1.181 123 A CA 1.517 53.566 52.037 0.019 0.000 0.620 123 A CB -0.371 18.620 19.000 -0.015 0.000 0.819 123 A HN 0.036 nan 8.150 nan 0.000 0.442 124 D N -0.008 120.401 120.400 0.014 0.000 2.123 124 D HA -0.150 4.486 4.640 -0.007 0.000 0.196 124 D C 1.918 178.347 176.300 0.216 0.000 0.992 124 D CA 1.526 55.600 54.000 0.122 0.000 0.833 124 D CB -0.234 40.617 40.800 0.085 0.000 0.954 124 D HN 0.506 nan 8.370 nan 0.000 0.455 125 K N 0.141 120.612 120.400 0.120 0.000 2.057 125 K HA -0.013 4.302 4.320 -0.007 0.000 0.206 125 K C 2.346 179.040 176.600 0.158 0.000 1.050 125 K CA 0.411 56.763 56.287 0.108 0.000 0.935 125 K CB -0.077 32.434 32.500 0.019 0.000 0.715 125 K HN 0.110 nan 8.250 nan 0.000 0.439 126 L N 1.032 122.357 121.223 0.169 0.000 2.056 126 L HA -0.172 4.164 4.340 -0.007 0.000 0.207 126 L C 2.695 179.807 176.870 0.403 0.000 1.078 126 L CA 1.059 56.073 54.840 0.291 0.000 0.749 126 L CB -0.260 41.962 42.059 0.272 0.000 0.901 126 L HN 0.296 nan 8.230 nan 0.000 0.433 127 E N 0.390 120.757 120.200 0.279 0.000 2.038 127 E HA -0.275 4.071 4.350 -0.007 0.000 0.195 127 E C 2.185 179.023 176.600 0.398 0.000 1.000 127 E CA 1.433 58.005 56.400 0.286 0.000 0.803 127 E CB -0.294 29.530 29.700 0.207 0.000 0.750 127 E HN 0.253 nan 8.360 nan 0.000 0.448 128 L N 1.037 122.500 121.223 0.399 0.000 1.997 128 L HA -0.241 4.095 4.340 -0.007 0.000 0.216 128 L C 2.364 179.481 176.870 0.412 0.000 1.074 128 L CA 2.699 57.775 54.840 0.393 0.000 0.763 128 L CB -1.092 41.137 42.059 0.283 0.000 0.890 128 L HN 0.144 nan 8.230 nan 0.000 0.434 129 A N -1.562 121.473 122.820 0.358 0.000 1.898 129 A HA -0.196 4.120 4.320 -0.007 0.000 0.216 129 A C 2.162 179.881 177.584 0.225 0.000 1.181 129 A CA 1.705 53.931 52.037 0.316 0.000 0.620 129 A CB -1.056 18.155 19.000 0.351 0.000 0.819 129 A HN 0.455 nan 8.150 nan 0.000 0.442 130 F N -0.269 119.780 119.950 0.165 0.000 2.091 130 F HA -0.250 4.272 4.527 -0.010 0.000 0.299 130 F C 2.685 178.501 175.800 0.025 0.000 1.103 130 F CA 2.147 60.201 58.000 0.089 0.000 1.228 130 F CB -0.401 38.639 39.000 0.067 0.000 0.984 130 F HN 0.269 nan 8.300 nan 0.000 0.477 131 Q N 0.384 120.303 119.800 0.198 0.000 2.119 131 Q HA -0.042 4.294 4.340 -0.007 0.000 0.201 131 Q C 2.380 178.264 176.000 -0.193 0.000 0.972 131 Q CA 1.760 57.491 55.803 -0.119 0.000 0.847 131 Q CB -0.976 27.733 28.738 -0.049 0.000 0.903 131 Q HN 0.343 nan 8.270 nan 0.000 0.433 132 G N -0.422 108.495 108.800 0.196 0.000 2.421 132 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.216 132 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.216 132 G C 1.461 176.444 174.900 0.138 0.000 1.171 132 G CA 1.077 46.362 45.100 0.308 0.000 0.775 132 G HN 0.302 nan 8.290 nan 0.000 0.543 133 V N 0.910 120.866 119.914 0.071 0.000 2.282 133 V HA -0.241 3.874 4.120 -0.007 0.000 0.249 133 V C 2.727 178.823 176.094 0.004 0.000 1.057 133 V CA 2.500 64.805 62.300 0.007 0.000 1.032 133 V CB -0.613 31.161 31.823 -0.082 0.000 0.645 133 V HN 0.487 nan 8.190 nan 0.000 0.447 134 E N -1.127 119.052 120.200 -0.034 0.000 2.072 134 E HA -0.193 4.153 4.350 -0.007 0.000 0.191 134 E C 2.129 178.717 176.600 -0.020 0.000 0.985 134 E CA 1.415 57.785 56.400 -0.050 0.000 0.801 134 E CB -0.175 29.449 29.700 -0.126 0.000 0.750 134 E HN 0.658 nan 8.360 nan 0.000 0.452 135 Y N 0.623 120.845 120.300 -0.129 0.000 2.516 135 Y HA -0.075 4.471 4.550 -0.007 0.000 0.291 135 Y C 2.562 178.429 175.900 -0.056 0.000 1.131 135 Y CA 0.753 58.750 58.100 -0.171 0.000 1.281 135 Y CB -0.563 37.648 38.460 -0.416 0.000 1.013 135 Y HN 0.062 nan 8.280 nan 0.000 0.554 136 S N -0.312 115.471 115.700 0.139 0.000 2.419 136 S HA -0.199 4.266 4.470 -0.007 0.000 0.233 136 S C 1.638 176.291 174.600 0.088 0.000 1.016 136 S CA 0.921 59.191 58.200 0.116 0.000 0.974 136 S CB -0.276 62.980 63.200 0.092 0.000 0.786 136 S HN 0.438 nan 8.310 nan 0.000 0.492 137 Q N 1.050 120.897 119.800 0.079 0.000 2.224 137 Q HA -0.054 4.282 4.340 -0.007 0.000 0.203 137 Q C 1.993 178.033 176.000 0.066 0.000 0.970 137 Q CA 1.377 57.220 55.803 0.066 0.000 0.865 137 Q CB -0.473 28.304 28.738 0.066 0.000 0.922 137 Q HN 0.772 nan 8.270 nan 0.000 0.445 138 Q N -0.365 119.480 119.800 0.074 0.000 2.324 138 Q HA 0.132 4.468 4.340 -0.007 0.000 0.207 138 Q C -0.074 175.952 176.000 0.044 0.000 0.928 138 Q CA 0.390 56.221 55.803 0.047 0.000 0.890 138 Q CB 1.198 29.950 28.738 0.022 0.000 1.001 138 Q HN -0.007 nan 8.270 nan 0.000 0.517 139 V N 0.620 120.574 119.914 0.067 0.000 2.509 139 V HA 0.112 4.227 4.120 -0.007 0.000 0.289 139 V C 0.255 176.438 176.094 0.148 0.000 1.026 139 V CA -0.237 62.119 62.300 0.093 0.000 0.872 139 V CB 1.746 33.616 31.823 0.078 0.000 1.017 139 V HN 0.121 nan 8.190 nan 0.000 0.436 140 S N 2.536 118.321 115.700 0.143 0.000 2.374 140 S HA -0.233 4.232 4.470 -0.007 0.000 0.227 140 S C 1.596 176.310 174.600 0.189 0.000 1.037 140 S CA 1.980 60.264 58.200 0.141 0.000 1.024 140 S CB -0.344 62.927 63.200 0.119 0.000 0.861 140 S HN 0.846 nan 8.310 nan 0.000 0.456 141 Y N 2.078 122.454 120.300 0.126 0.000 2.465 141 Y HA -0.162 4.382 4.550 -0.009 0.000 0.289 141 Y C 2.191 178.258 175.900 0.278 0.000 1.150 141 Y CA 0.614 58.817 58.100 0.171 0.000 1.293 141 Y CB -0.471 38.086 38.460 0.163 0.000 0.977 141 Y HN 0.263 nan 8.280 nan 0.000 0.556 142 A N -0.277 122.763 122.820 0.365 0.000 2.070 142 A HA -0.189 4.127 4.320 -0.007 0.000 0.220 142 A C 2.088 179.907 177.584 0.393 0.000 1.159 142 A CA 1.448 53.750 52.037 0.441 0.000 0.656 142 A CB -1.025 18.172 19.000 0.329 0.000 0.800 142 A HN 0.541 nan 8.150 nan 0.000 0.453 143 I N -0.319 120.371 120.570 0.199 0.000 2.423 143 I HA -0.237 3.929 4.170 -0.007 0.000 0.254 143 I C 2.165 178.341 176.117 0.100 0.000 1.151 143 I CA 1.116 62.492 61.300 0.128 0.000 1.421 143 I CB -0.086 37.943 38.000 0.049 0.000 1.079 143 I HN 0.158 nan 8.210 nan 0.000 0.431 144 R N -0.137 120.355 120.500 -0.012 0.000 2.096 144 R HA -0.139 4.197 4.340 -0.007 0.000 0.235 144 R C 2.155 178.460 176.300 0.010 0.000 1.127 144 R CA 1.499 57.513 56.100 -0.142 0.000 0.968 144 R CB -1.469 28.519 30.300 -0.519 0.000 0.861 144 R HN 0.400 nan 8.270 nan 0.000 0.440 145 F N 0.543 120.511 119.950 0.030 0.000 2.333 145 F HA -0.096 4.430 4.527 -0.000 0.000 0.300 145 F C 2.205 178.073 175.800 0.114 0.000 1.083 145 F CA 1.007 59.050 58.000 0.072 0.000 1.395 145 F CB -0.129 38.952 39.000 0.135 0.000 1.056 145 F HN 0.063 nan 8.300 nan 0.000 0.529 146 A N -0.887 122.116 122.820 0.304 0.000 2.267 146 A HA 0.117 4.433 4.320 -0.007 0.000 0.213 146 A C 0.580 178.321 177.584 0.262 0.000 1.192 146 A CA -0.036 52.164 52.037 0.272 0.000 0.851 146 A CB -0.264 18.863 19.000 0.213 0.000 0.881 146 A HN 0.231 nan 8.150 nan 0.000 0.494 147 E N 0.616 120.910 120.200 0.157 0.000 2.242 147 E HA 0.317 4.663 4.350 -0.007 0.000 0.275 147 E C -0.391 176.266 176.600 0.095 0.000 1.002 147 E CA -0.780 55.701 56.400 0.136 0.000 0.841 147 E CB 0.456 30.181 29.700 0.042 0.000 1.109 147 E HN 0.318 nan 8.360 nan 0.000 0.394 148 N N -0.071 118.696 118.700 0.112 0.000 2.725 148 N HA -0.160 4.576 4.740 -0.007 0.000 0.249 148 N C -0.900 174.596 175.510 -0.023 0.000 1.103 148 N CA 0.454 53.526 53.050 0.038 0.000 0.707 148 N CB -1.650 36.840 38.487 0.004 0.000 1.043 148 N HN 0.118 nan 8.380 nan 0.000 0.553 149 V N 0.568 120.434 119.914 -0.080 0.000 2.555 149 V HA 0.084 4.200 4.120 -0.007 0.000 0.286 149 V C 0.858 176.809 176.094 -0.239 0.000 1.044 149 V CA 0.060 62.236 62.300 -0.207 0.000 1.026 149 V CB 1.574 33.155 31.823 -0.403 0.000 0.981 149 V HN 0.030 nan 8.190 nan 0.000 0.480 150 E N 5.053 125.163 120.200 -0.150 0.000 2.081 150 E HA 0.509 4.855 4.350 -0.007 0.000 0.276 150 E C -0.774 175.756 176.600 -0.117 0.000 0.950 150 E CA -0.196 56.134 56.400 -0.118 0.000 0.776 150 E CB 1.504 31.164 29.700 -0.066 0.000 1.094 150 E HN 0.511 nan 8.360 nan 0.000 0.402 151 L N 2.448 123.595 121.223 -0.127 0.000 2.330 151 L HA 0.431 4.766 4.340 -0.007 0.000 0.271 151 L C 1.480 178.320 176.870 -0.050 0.000 1.013 151 L CA -0.583 54.201 54.840 -0.093 0.000 0.816 151 L CB 1.551 43.544 42.059 -0.110 0.000 1.287 151 L HN 0.310 nan 8.230 nan 0.000 0.435 152 K N -0.337 120.042 120.400 -0.035 0.000 2.287 152 K HA 0.094 4.409 4.320 -0.007 0.000 0.199 152 K C 0.525 177.117 176.600 -0.013 0.000 1.061 152 K CA 0.415 56.684 56.287 -0.029 0.000 0.976 152 K CB 0.454 32.927 32.500 -0.045 0.000 0.898 152 K HN 0.782 nan 8.250 nan 0.000 0.492 153 T N -0.503 114.053 114.554 0.004 0.000 2.922 153 T HA 0.144 4.489 4.350 -0.007 0.000 0.285 153 T C 0.458 175.185 174.700 0.044 0.000 1.005 153 T CA -0.728 61.391 62.100 0.032 0.000 1.061 153 T CB 1.397 70.312 68.868 0.079 0.000 1.007 153 T HN -0.142 nan 8.240 nan 0.000 0.502 154 D N 1.333 121.761 120.400 0.046 0.000 2.144 154 D HA 0.007 4.643 4.640 -0.007 0.000 0.200 154 D C 2.310 178.645 176.300 0.058 0.000 0.978 154 D CA 1.549 55.578 54.000 0.047 0.000 0.833 154 D CB -0.630 40.193 40.800 0.038 0.000 0.961 154 D HN 0.756 nan 8.370 nan 0.000 0.470 155 A N 1.009 123.868 122.820 0.064 0.000 1.883 155 A HA -0.094 4.222 4.320 -0.007 0.000 0.217 155 A C 2.316 179.949 177.584 0.082 0.000 1.186 155 A CA 2.377 54.450 52.037 0.062 0.000 0.624 155 A CB -0.890 18.140 19.000 0.050 0.000 0.822 155 A HN 0.236 nan 8.150 nan 0.000 0.444 156 A N -0.222 122.653 122.820 0.091 0.000 1.902 156 A HA -0.186 4.129 4.320 -0.007 0.000 0.217 156 A C 2.105 179.768 177.584 0.132 0.000 1.181 156 A CA 1.931 54.030 52.037 0.105 0.000 0.623 156 A CB -0.470 18.575 19.000 0.075 0.000 0.818 156 A HN 0.566 nan 8.150 nan 0.000 0.443 157 K N -0.319 120.144 120.400 0.106 0.000 2.097 157 K HA -0.135 4.181 4.320 -0.007 0.000 0.206 157 K C 1.992 178.689 176.600 0.161 0.000 1.049 157 K CA 1.461 57.833 56.287 0.142 0.000 0.933 157 K CB -0.153 32.403 32.500 0.093 0.000 0.717 157 K HN 0.579 nan 8.250 nan 0.000 0.442 158 E N 0.723 120.990 120.200 0.112 0.000 2.077 158 E HA -0.165 4.181 4.350 -0.007 0.000 0.193 158 E C 2.083 178.747 176.600 0.106 0.000 0.989 158 E CA 1.032 57.486 56.400 0.090 0.000 0.800 158 E CB -0.093 29.645 29.700 0.063 0.000 0.746 158 E HN 0.311 nan 8.360 nan 0.000 0.452 159 I N 0.345 121.001 120.570 0.143 0.000 2.226 159 I HA -0.282 3.883 4.170 -0.007 0.000 0.245 159 I C 2.465 178.697 176.117 0.193 0.000 1.100 159 I CA 0.979 62.388 61.300 0.182 0.000 1.374 159 I CB -0.306 37.834 38.000 0.232 0.000 1.057 159 I HN 0.115 nan 8.210 nan 0.000 0.413 160 Y N 1.847 122.191 120.300 0.074 0.000 2.165 160 Y HA -0.287 4.258 4.550 -0.008 0.000 0.286 160 Y C 2.763 178.651 175.900 -0.019 0.000 1.155 160 Y CA 1.700 59.814 58.100 0.022 0.000 1.164 160 Y CB -0.410 38.071 38.460 0.036 0.000 0.978 160 Y HN -0.015 nan 8.280 nan 0.000 0.513 161 R N -0.446 120.033 120.500 -0.037 0.000 2.083 161 R HA -0.150 4.186 4.340 -0.007 0.000 0.237 161 R C 2.045 178.255 176.300 -0.150 0.000 1.137 161 R CA 2.068 58.090 56.100 -0.130 0.000 0.951 161 R CB -0.565 29.728 30.300 -0.013 0.000 0.851 161 R HN 0.331 nan 8.270 nan 0.000 0.434 162 V N 1.486 121.353 119.914 -0.077 0.000 2.358 162 V HA -0.232 3.884 4.120 -0.007 0.000 0.246 162 V C 2.313 178.330 176.094 -0.128 0.000 1.047 162 V CA 1.525 63.785 62.300 -0.066 0.000 1.035 162 V CB -0.559 31.262 31.823 -0.003 0.000 0.658 162 V HN 0.367 nan 8.190 nan 0.000 0.452 163 L N -0.313 120.796 121.223 -0.191 0.000 2.012 163 L HA -0.179 4.157 4.340 -0.007 0.000 0.210 163 L C 2.272 178.942 176.870 -0.334 0.000 1.073 163 L CA 2.233 56.865 54.840 -0.347 0.000 0.748 163 L CB -0.523 41.180 42.059 -0.592 0.000 0.891 163 L HN 0.178 nan 8.230 nan 0.000 0.431 164 M N -0.447 118.919 119.600 -0.390 0.000 2.319 164 M HA -0.091 4.384 4.480 -0.007 0.000 0.265 164 M C 2.120 178.291 176.300 -0.216 0.000 1.068 164 M CA 1.545 56.638 55.300 -0.346 0.000 1.118 164 M CB -1.143 31.149 32.600 -0.513 0.000 1.395 164 M HN 0.610 nan 8.290 nan 0.000 0.435 165 E N 0.304 120.396 120.200 -0.180 0.000 2.158 165 E HA -0.129 4.216 4.350 -0.007 0.000 0.191 165 E C 1.895 178.437 176.600 -0.096 0.000 0.982 165 E CA 0.583 56.913 56.400 -0.116 0.000 0.823 165 E CB 0.019 29.665 29.700 -0.089 0.000 0.766 165 E HN 0.361 nan 8.360 nan 0.000 0.468 166 R N 1.142 121.580 120.500 -0.103 0.000 2.062 166 R HA 0.050 4.386 4.340 -0.007 0.000 0.226 166 R C 0.888 177.134 176.300 -0.091 0.000 1.125 166 R CA 0.611 56.660 56.100 -0.084 0.000 0.966 166 R CB -0.559 29.698 30.300 -0.070 0.000 0.861 166 R HN 0.107 nan 8.270 nan 0.000 0.433 167 K N 1.639 121.969 120.400 -0.118 0.000 3.213 167 K HA -0.179 4.137 4.320 -0.007 0.000 0.266 167 K C -0.304 176.248 176.600 -0.079 0.000 0.911 167 K CA 0.518 56.742 56.287 -0.106 0.000 0.684 167 K CB -1.211 31.238 32.500 -0.086 0.000 1.402 167 K HN 0.155 nan 8.250 nan 0.000 0.465 168 N N 0.585 119.238 118.700 -0.078 0.000 2.623 168 N HA 0.182 4.918 4.740 -0.007 0.000 0.256 168 N C -1.800 173.679 175.510 -0.053 0.000 1.045 168 N CA -1.986 51.019 53.050 -0.076 0.000 0.863 168 N CB 1.161 39.594 38.487 -0.089 0.000 1.182 168 N HN -0.110 nan 8.380 nan 0.000 0.523 169 P HA 0.055 nan 4.420 nan 0.000 0.245 169 P C -0.278 177.012 177.300 -0.017 0.000 1.212 169 P CA 0.146 63.279 63.100 0.055 0.000 0.774 169 P CB 0.388 32.141 31.700 0.088 0.000 0.999 170 V N 3.602 123.328 119.914 -0.314 0.000 2.381 170 V HA 0.007 4.123 4.120 -0.007 0.000 0.257 170 V C 1.423 177.085 176.094 -0.721 0.000 1.057 170 V CA -0.295 61.427 62.300 -0.963 0.000 1.013 170 V CB -0.728 30.507 31.823 -0.980 0.000 1.069 170 V HN 0.355 nan 8.190 nan 0.000 0.484 171 W N 3.714 124.721 121.300 -0.488 0.000 3.107 171 W HA 0.207 4.860 4.660 -0.012 0.000 0.293 171 W C 0.437 176.937 176.519 -0.032 0.000 1.239 171 W CA -0.787 56.480 57.345 -0.130 0.000 1.653 171 W CB -0.392 29.111 29.460 0.071 0.000 1.068 171 W HN 0.652 nan 8.180 nan 0.000 0.615 172 W N 0.000 120.981 121.300 -0.531 0.000 2.388 172 W HA 0.000 4.657 4.660 -0.006 0.000 0.303 172 W CA 0.000 57.008 57.345 -0.561 0.000 1.226 172 W CB 0.000 28.737 29.460 -1.206 0.000 1.126 172 W HN 0.000 nan 8.180 nan 0.000 0.535