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 1l8i_1_H DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS DSEKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LICHLATMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAIVANDV RKAIGEAKDD DTADILTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.518 175.510 0.013 0.000 1.280 13 N CA 0.000 53.057 53.050 0.012 0.000 0.885 13 N CB 0.000 38.497 38.487 0.016 0.000 1.341 14 L N 1.996 123.231 121.223 0.020 0.000 2.354 14 L HA 0.557 6.847 4.340 3.249 0.000 0.264 14 L C -0.662 176.229 176.870 0.036 0.000 1.008 14 L CA -0.987 53.865 54.840 0.020 0.000 0.819 14 L CB 1.848 43.916 42.059 0.016 0.000 1.339 14 L HN 0.395 nan 8.230 nan 0.000 0.420 15 L N 0.934 122.175 121.223 0.029 0.000 2.418 15 L HA 0.250 6.539 4.340 3.249 0.000 0.265 15 L C -0.157 176.757 176.870 0.073 0.000 1.143 15 L CA -0.043 54.827 54.840 0.050 0.000 0.809 15 L CB 0.428 42.504 42.059 0.027 0.000 1.124 15 L HN 0.542 nan 8.230 nan 0.000 0.456 16 Y N 1.157 121.455 120.300 -0.004 0.000 2.411 16 Y HA 0.272 6.773 4.550 3.251 0.000 0.333 16 Y C 0.291 176.188 175.900 -0.005 0.000 1.186 16 Y CA 0.530 58.628 58.100 -0.004 0.000 1.381 16 Y CB 0.968 39.426 38.460 -0.003 0.000 1.273 16 Y HN 0.647 nan 8.280 nan 0.000 0.546 17 T N 6.104 120.038 114.554 -1.034 0.000 3.159 17 T HA 0.261 6.561 4.350 3.249 0.000 0.343 17 T C 0.111 174.316 174.700 -0.826 0.000 1.364 17 T CA -0.809 60.795 62.100 -0.827 0.000 1.102 17 T CB 0.980 69.646 68.868 -0.337 0.000 1.263 17 T HN 0.854 nan 8.240 nan 0.000 0.477 18 R N 2.147 122.294 120.500 -0.588 0.000 2.377 18 R HA 0.032 6.321 4.340 3.249 0.000 0.207 18 R C 0.924 177.132 176.300 -0.153 0.000 1.075 18 R CA 0.095 56.039 56.100 -0.260 0.000 1.035 18 R CB -0.091 30.144 30.300 -0.108 0.000 0.857 18 R HN 0.407 nan 8.270 nan 0.000 0.475 19 N N 2.898 121.492 118.700 -0.176 0.000 2.427 19 N HA -0.081 6.609 4.740 3.249 0.000 0.269 19 N C -0.702 174.760 175.510 -0.079 0.000 1.235 19 N CA 0.247 53.234 53.050 -0.106 0.000 0.934 19 N CB 0.640 39.065 38.487 -0.105 0.000 1.121 19 N HN 0.134 nan 8.380 nan 0.000 0.480 20 D N 3.131 123.503 120.400 -0.047 0.000 2.845 20 D HA 0.052 6.641 4.640 3.249 0.000 0.235 20 D C -0.327 175.961 176.300 -0.020 0.000 1.158 20 D CA -0.321 53.665 54.000 -0.025 0.000 0.990 20 D CB -0.209 40.585 40.800 -0.010 0.000 1.094 20 D HN -0.039 nan 8.370 nan 0.000 0.486 21 V N 1.412 121.310 119.914 -0.026 0.000 2.427 21 V HA 0.229 6.299 4.120 3.249 0.000 0.286 21 V C 0.648 176.734 176.094 -0.013 0.000 1.034 21 V CA -1.037 61.250 62.300 -0.020 0.000 0.893 21 V CB 1.408 33.215 31.823 -0.026 0.000 0.982 21 V HN 0.560 nan 8.190 nan 0.000 0.452 22 S N 2.875 118.570 115.700 -0.008 0.000 2.626 22 S HA -0.067 6.353 4.470 3.249 0.000 0.303 22 S C 0.799 175.397 174.600 -0.003 0.000 1.256 22 S CA -0.285 57.913 58.200 -0.003 0.000 1.069 22 S CB 0.182 63.380 63.200 -0.003 0.000 0.807 22 S HN 0.738 nan 8.310 nan 0.000 0.500 23 D N 2.682 123.084 120.400 0.003 0.000 2.271 23 D HA -0.118 6.472 4.640 3.249 0.000 0.207 23 D C 1.855 178.155 176.300 -0.000 0.000 0.983 23 D CA 1.448 55.450 54.000 0.003 0.000 0.878 23 D CB -0.421 40.386 40.800 0.011 0.000 0.920 23 D HN 0.628 nan 8.370 nan 0.000 0.479 24 S N 0.094 115.794 115.700 -0.001 0.000 2.345 24 S HA -0.195 6.225 4.470 3.249 0.000 0.220 24 S C 1.865 176.462 174.600 -0.006 0.000 1.031 24 S CA 1.355 59.554 58.200 -0.002 0.000 0.996 24 S CB 0.009 63.207 63.200 -0.002 0.000 0.882 24 S HN 0.082 nan 8.310 nan 0.000 0.445 25 E N 1.008 121.204 120.200 -0.008 0.000 2.077 25 E HA -0.084 6.216 4.350 3.249 0.000 0.193 25 E C 2.046 178.638 176.600 -0.014 0.000 0.989 25 E CA 1.345 57.738 56.400 -0.011 0.000 0.800 25 E CB -0.083 29.609 29.700 -0.013 0.000 0.746 25 E HN 0.463 nan 8.360 nan 0.000 0.452 26 K N 0.317 120.708 120.400 -0.014 0.000 1.977 26 K HA -0.191 6.078 4.320 3.249 0.000 0.218 26 K C 2.217 178.808 176.600 -0.015 0.000 1.051 26 K CA 1.858 58.135 56.287 -0.017 0.000 0.953 26 K CB -0.235 32.255 32.500 -0.016 0.000 0.727 26 K HN 0.005 nan 8.250 nan 0.000 0.445 27 K N 0.413 120.807 120.400 -0.010 0.000 2.089 27 K HA -0.213 6.057 4.320 3.249 0.000 0.210 27 K C 2.224 178.818 176.600 -0.010 0.000 1.048 27 K CA 1.516 57.798 56.287 -0.008 0.000 0.926 27 K CB -0.246 32.252 32.500 -0.004 0.000 0.714 27 K HN 0.226 nan 8.250 nan 0.000 0.448 28 A N 0.757 123.570 122.820 -0.011 0.000 1.877 28 A HA -0.160 6.110 4.320 3.249 0.000 0.216 28 A C 2.278 179.853 177.584 -0.016 0.000 1.186 28 A CA 2.084 54.114 52.037 -0.012 0.000 0.620 28 A CB -0.926 18.068 19.000 -0.011 0.000 0.822 28 A HN 0.261 nan 8.150 nan 0.000 0.443 29 T N -0.279 114.263 114.554 -0.019 0.000 2.737 29 T HA -0.104 6.196 4.350 3.249 0.000 0.265 29 T C 1.859 176.543 174.700 -0.027 0.000 1.038 29 T CA 1.523 63.608 62.100 -0.025 0.000 1.144 29 T CB -0.478 68.374 68.868 -0.028 0.000 0.866 29 T HN 0.124 nan 8.240 nan 0.000 0.434 30 V N 1.781 121.681 119.914 -0.024 0.000 2.546 30 V HA -0.153 5.917 4.120 3.249 0.000 0.254 30 V C 2.621 178.702 176.094 -0.021 0.000 1.076 30 V CA 1.582 63.867 62.300 -0.024 0.000 1.087 30 V CB -0.505 31.306 31.823 -0.019 0.000 0.674 30 V HN 0.452 nan 8.190 nan 0.000 0.470 31 E N -0.146 120.043 120.200 -0.017 0.000 2.122 31 E HA -0.121 6.178 4.350 3.249 0.000 0.190 31 E C 2.101 178.691 176.600 -0.016 0.000 0.977 31 E CA 0.731 57.123 56.400 -0.013 0.000 0.820 31 E CB -0.059 29.636 29.700 -0.009 0.000 0.770 31 E HN 0.472 nan 8.360 nan 0.000 0.462 32 L N 1.126 122.337 121.223 -0.021 0.000 2.046 32 L HA -0.134 6.156 4.340 3.249 0.000 0.208 32 L C 2.277 179.126 176.870 -0.035 0.000 1.077 32 L CA 1.470 56.295 54.840 -0.024 0.000 0.747 32 L CB -0.756 41.287 42.059 -0.027 0.000 0.896 32 L HN 0.110 nan 8.230 nan 0.000 0.432 33 L N -0.625 120.571 121.223 -0.046 0.000 1.973 33 L HA -0.213 6.076 4.340 3.249 0.000 0.208 33 L C 2.411 179.245 176.870 -0.060 0.000 1.073 33 L CA 1.455 56.254 54.840 -0.068 0.000 0.746 33 L CB -0.924 41.094 42.059 -0.068 0.000 0.891 33 L HN 0.326 nan 8.230 nan 0.000 0.433 34 N N 0.164 118.840 118.700 -0.039 0.000 2.182 34 N HA -0.263 6.427 4.740 3.249 0.000 0.192 34 N C 1.905 177.408 175.510 -0.012 0.000 1.007 34 N CA 1.423 54.458 53.050 -0.025 0.000 0.873 34 N CB -0.299 38.179 38.487 -0.014 0.000 0.998 34 N HN 0.271 nan 8.380 nan 0.000 0.436 35 R N 0.670 121.164 120.500 -0.010 0.000 2.081 35 R HA -0.080 6.210 4.340 3.249 0.000 0.235 35 R C 1.931 178.247 176.300 0.026 0.000 1.131 35 R CA 1.178 57.282 56.100 0.007 0.000 0.960 35 R CB 0.144 30.447 30.300 0.005 0.000 0.856 35 R HN 0.228 nan 8.270 nan 0.000 0.436 36 Q N -0.229 119.572 119.800 0.001 0.000 2.083 36 Q HA -0.075 6.215 4.340 3.249 0.000 0.198 36 Q C 2.265 178.284 176.000 0.033 0.000 0.969 36 Q CA 1.182 56.998 55.803 0.022 0.000 0.838 36 Q CB -0.297 28.356 28.738 -0.143 0.000 0.900 36 Q HN 0.220 nan 8.270 nan 0.000 0.436 37 V N 1.713 121.593 119.914 -0.056 0.000 2.282 37 V HA -0.288 5.782 4.120 3.249 0.000 0.249 37 V C 2.370 178.507 176.094 0.071 0.000 1.057 37 V CA 1.721 64.007 62.300 -0.024 0.000 1.032 37 V CB -0.642 31.159 31.823 -0.036 0.000 0.645 37 V HN 0.266 nan 8.190 nan 0.000 0.447 38 I N -0.601 120.005 120.570 0.059 0.000 2.142 38 I HA -0.332 5.788 4.170 3.249 0.000 0.240 38 I C 2.659 178.829 176.117 0.088 0.000 1.078 38 I CA 2.043 63.380 61.300 0.062 0.000 1.343 38 I CB -0.482 37.542 38.000 0.041 0.000 1.046 38 I HN 0.366 nan 8.210 nan 0.000 0.405 39 Q N 0.552 120.423 119.800 0.119 0.000 2.061 39 Q HA -0.235 6.054 4.340 3.249 0.000 0.204 39 Q C 2.246 178.305 176.000 0.098 0.000 0.984 39 Q CA 2.074 57.940 55.803 0.106 0.000 0.846 39 Q CB -0.062 28.764 28.738 0.145 0.000 0.902 39 Q HN 0.339 nan 8.270 nan 0.000 0.421 40 F N 0.366 120.283 119.950 -0.055 0.000 2.084 40 F HA -0.138 6.293 4.527 3.174 0.000 0.296 40 F C 2.149 177.921 175.800 -0.047 0.000 1.111 40 F CA 0.959 58.924 58.000 -0.058 0.000 1.224 40 F CB -0.467 38.516 39.000 -0.028 0.000 0.991 40 F HN 0.078 nan 8.300 nan 0.000 0.471 41 I N -0.028 120.647 120.570 0.174 0.000 2.185 41 I HA -0.354 5.766 4.170 3.249 0.000 0.246 41 I C 2.163 178.298 176.117 0.031 0.000 1.088 41 I CA 1.951 63.302 61.300 0.084 0.000 1.347 41 I CB -0.465 37.573 38.000 0.064 0.000 1.041 41 I HN 0.134 nan 8.210 nan 0.000 0.415 42 D N 0.813 121.225 120.400 0.019 0.000 2.117 42 D HA -0.150 6.440 4.640 3.249 0.000 0.198 42 D C 2.280 178.542 176.300 -0.063 0.000 0.982 42 D CA 0.887 54.881 54.000 -0.010 0.000 0.828 42 D CB -0.041 40.760 40.800 0.002 0.000 0.967 42 D HN 0.196 nan 8.370 nan 0.000 0.464 43 L N 0.402 121.548 121.223 -0.128 0.000 2.079 43 L HA -0.215 6.075 4.340 3.249 0.000 0.210 43 L C 2.323 179.076 176.870 -0.194 0.000 1.081 43 L CA 1.878 56.568 54.840 -0.250 0.000 0.752 43 L CB -0.557 41.208 42.059 -0.490 0.000 0.896 43 L HN 0.221 nan 8.230 nan 0.000 0.433 44 S N -0.243 115.384 115.700 -0.121 0.000 2.355 44 S HA -0.209 6.211 4.470 3.249 0.000 0.222 44 S C 1.953 176.483 174.600 -0.117 0.000 1.031 44 S CA 1.036 59.185 58.200 -0.084 0.000 0.993 44 S CB -0.857 62.328 63.200 -0.026 0.000 0.859 44 S HN 0.435 nan 8.310 nan 0.000 0.453 45 L N 0.972 122.144 121.223 -0.085 0.000 2.042 45 L HA -0.085 6.205 4.340 3.249 0.000 0.210 45 L C 2.675 179.460 176.870 -0.143 0.000 1.076 45 L CA 1.476 56.267 54.840 -0.082 0.000 0.749 45 L CB -0.721 41.331 42.059 -0.013 0.000 0.893 45 L HN 0.324 nan 8.230 nan 0.000 0.432 46 I N -0.722 119.758 120.570 -0.150 0.000 2.226 46 I HA -0.263 5.856 4.170 3.249 0.000 0.245 46 I C 2.503 178.412 176.117 -0.347 0.000 1.100 46 I CA 1.455 62.599 61.300 -0.260 0.000 1.374 46 I CB -0.565 37.327 38.000 -0.181 0.000 1.057 46 I HN 0.263 nan 8.210 nan 0.000 0.413 47 T N 0.565 114.994 114.554 -0.209 0.000 2.720 47 T HA -0.168 6.132 4.350 3.249 0.000 0.268 47 T C 1.990 176.488 174.700 -0.337 0.000 1.037 47 T CA 1.127 63.129 62.100 -0.163 0.000 1.144 47 T CB -0.110 68.740 68.868 -0.031 0.000 0.864 47 T HN 0.144 nan 8.240 nan 0.000 0.444 48 K N 0.842 120.959 120.400 -0.471 0.000 2.148 48 K HA 0.028 6.298 4.320 3.249 0.000 0.204 48 K C 2.508 178.633 176.600 -0.792 0.000 1.050 48 K CA 0.731 56.501 56.287 -0.862 0.000 0.942 48 K CB -0.279 31.541 32.500 -1.133 0.000 0.724 48 K HN 0.287 nan 8.250 nan 0.000 0.446 49 Q N 0.408 119.960 119.800 -0.414 0.000 2.002 49 Q HA -0.112 6.177 4.340 3.249 0.000 0.204 49 Q C 2.069 177.966 176.000 -0.171 0.000 0.988 49 Q CA 1.889 57.618 55.803 -0.123 0.000 0.843 49 Q CB -0.380 28.235 28.738 -0.204 0.000 0.908 49 Q HN 0.265 nan 8.270 nan 0.000 0.420 50 A N 0.120 122.696 122.820 -0.408 0.000 1.865 50 A HA -0.278 5.992 4.320 3.249 0.000 0.217 50 A C 1.954 179.329 177.584 -0.350 0.000 1.191 50 A CA 2.215 53.946 52.037 -0.510 0.000 0.623 50 A CB -1.199 17.622 19.000 -0.297 0.000 0.826 50 A HN 0.634 nan 8.150 nan 0.000 0.444 51 H N -1.484 117.385 119.070 -0.335 0.000 2.255 51 H HA -0.264 6.246 4.556 3.256 0.000 0.290 51 H C 1.896 177.276 175.328 0.086 0.000 1.087 51 H CA 2.793 58.683 56.048 -0.263 0.000 1.213 51 H CB -0.411 29.015 29.762 -0.559 0.000 1.349 51 H HN 0.614 nan 8.280 nan 0.000 0.487 52 W N 0.754 122.008 121.300 -0.076 0.000 2.355 52 W HA -0.083 6.534 4.660 3.260 0.000 0.309 52 W C 1.645 178.175 176.519 0.019 0.000 1.206 52 W CA 1.131 58.451 57.345 -0.041 0.000 1.284 52 W CB -0.887 28.600 29.460 0.045 0.000 1.145 52 W HN 0.379 nan 8.180 nan 0.000 0.502 53 N N 0.374 119.227 118.700 0.254 0.000 2.314 53 N HA 0.035 6.725 4.740 3.249 0.000 0.200 53 N C 0.486 176.145 175.510 0.247 0.000 1.135 53 N CA 0.324 53.505 53.050 0.219 0.000 0.835 53 N CB -0.193 38.414 38.487 0.200 0.000 0.989 53 N HN 0.245 nan 8.380 nan 0.000 0.478 54 M N -0.439 119.271 119.600 0.182 0.000 2.359 54 M HA 0.517 6.946 4.480 3.249 0.000 0.322 54 M C -0.339 176.091 176.300 0.217 0.000 1.166 54 M CA -0.320 55.169 55.300 0.315 0.000 1.067 54 M CB 1.550 34.332 32.600 0.304 0.000 1.523 54 M HN -0.251 nan 8.290 nan 0.000 0.467 55 R N 0.196 120.810 120.500 0.190 0.000 2.680 55 R HA 0.847 7.137 4.340 3.249 0.000 0.269 55 R C -0.717 175.627 176.300 0.072 0.000 1.026 55 R CA -0.270 55.809 56.100 -0.034 0.000 0.889 55 R CB 2.373 32.633 30.300 -0.067 0.000 1.241 55 R HN 1.176 nan 8.270 nan 0.000 0.463 56 G N 0.376 109.190 108.800 0.024 0.000 2.373 56 G HA2 0.238 6.147 3.960 3.249 0.000 0.634 56 G HA3 0.238 6.147 3.960 3.249 0.000 0.634 56 G C -1.124 173.840 174.900 0.106 0.000 1.267 56 G CA -0.593 44.546 45.100 0.064 0.000 1.008 56 G HN 0.766 nan 8.290 nan 0.000 0.497 57 A N -0.353 122.514 122.820 0.077 0.000 2.561 57 A HA 0.506 6.776 4.320 3.249 0.000 0.234 57 A C 1.377 179.011 177.584 0.084 0.000 1.055 57 A CA 1.658 53.736 52.037 0.068 0.000 0.756 57 A CB -0.430 18.594 19.000 0.040 0.000 0.986 57 A HN 2.342 nan 8.150 nan 0.000 0.505 58 N N 0.210 118.949 118.700 0.064 0.000 2.714 58 N HA -0.246 6.443 4.740 3.249 0.000 0.250 58 N C 0.491 176.026 175.510 0.042 0.000 1.117 58 N CA 0.822 53.887 53.050 0.026 0.000 0.719 58 N CB -1.076 37.406 38.487 -0.008 0.000 1.081 58 N HN 0.793 nan 8.380 nan 0.000 0.557 59 F N 0.924 120.865 119.950 -0.015 0.000 2.010 59 F HA -0.223 6.256 4.527 3.253 0.000 0.296 59 F C 2.211 178.008 175.800 -0.005 0.000 1.146 59 F CA 1.977 59.971 58.000 -0.010 0.000 1.181 59 F CB -0.542 38.440 39.000 -0.031 0.000 0.965 59 F HN 0.189 nan 8.300 nan 0.000 0.480 60 I N 1.427 121.643 120.570 -0.590 0.000 2.087 60 I HA -0.324 5.796 4.170 3.249 0.000 0.240 60 I C 2.479 178.369 176.117 -0.378 0.000 1.054 60 I CA 1.969 62.883 61.300 -0.643 0.000 1.311 60 I CB -1.320 36.574 38.000 -0.177 0.000 1.024 60 I HN 0.348 nan 8.210 nan 0.000 0.402 61 A N -0.506 122.176 122.820 -0.230 0.000 1.892 61 A HA -0.198 6.072 4.320 3.249 0.000 0.218 61 A C 2.385 179.825 177.584 -0.240 0.000 1.188 61 A CA 2.549 54.466 52.037 -0.200 0.000 0.631 61 A CB -1.372 17.531 19.000 -0.161 0.000 0.822 61 A HN 0.387 nan 8.150 nan 0.000 0.447 62 V N -0.230 119.546 119.914 -0.231 0.000 2.270 62 V HA -0.275 5.795 4.120 3.249 0.000 0.245 62 V C 2.488 178.438 176.094 -0.240 0.000 1.043 62 V CA 2.092 64.261 62.300 -0.219 0.000 1.014 62 V CB -1.088 30.660 31.823 -0.124 0.000 0.645 62 V HN 0.815 nan 8.190 nan 0.000 0.447 63 H N 0.832 119.650 119.070 -0.420 0.000 2.292 63 H HA -0.250 6.258 4.556 3.254 0.000 0.292 63 H C 2.329 177.551 175.328 -0.176 0.000 1.100 63 H CA 2.598 58.425 56.048 -0.369 0.000 1.238 63 H CB 0.051 29.275 29.762 -0.897 0.000 1.355 63 H HN 0.570 nan 8.280 nan 0.000 0.484 64 E N 0.155 120.232 120.200 -0.206 0.000 2.106 64 E HA -0.170 6.130 4.350 3.249 0.000 0.192 64 E C 2.551 178.934 176.600 -0.361 0.000 0.984 64 E CA 0.858 57.117 56.400 -0.234 0.000 0.806 64 E CB -0.144 29.469 29.700 -0.144 0.000 0.750 64 E HN 0.502 nan 8.360 nan 0.000 0.458 65 M N 0.863 120.220 119.600 -0.406 0.000 2.108 65 M HA -0.196 6.233 4.480 3.249 0.000 0.261 65 M C 1.750 177.463 176.300 -0.978 0.000 1.066 65 M CA 1.285 56.218 55.300 -0.611 0.000 1.107 65 M CB 0.087 32.349 32.600 -0.562 0.000 1.356 65 M HN 0.105 nan 8.290 nan 0.000 0.406 66 L N 0.427 121.210 121.223 -0.733 0.000 2.083 66 L HA -0.227 6.062 4.340 3.249 0.000 0.209 66 L C 2.148 178.654 176.870 -0.605 0.000 1.083 66 L CA 1.778 56.225 54.840 -0.656 0.000 0.752 66 L CB -1.926 39.923 42.059 -0.349 0.000 0.899 66 L HN 0.367 nan 8.230 nan 0.000 0.433 67 D N -0.108 119.915 120.400 -0.629 0.000 2.104 67 D HA -0.157 6.433 4.640 3.249 0.000 0.194 67 D C 2.106 178.175 176.300 -0.386 0.000 0.994 67 D CA 1.500 55.164 54.000 -0.559 0.000 0.830 67 D CB -0.058 40.441 40.800 -0.501 0.000 0.959 67 D HN 0.345 nan 8.370 nan 0.000 0.452 68 G N 0.319 108.865 108.800 -0.424 0.000 2.513 68 G HA2 -0.296 5.613 3.960 3.249 0.000 0.219 68 G HA3 -0.296 5.613 3.960 3.249 0.000 0.219 68 G C 1.477 176.265 174.900 -0.186 0.000 1.160 68 G CA 0.743 45.663 45.100 -0.301 0.000 0.767 68 G HN 0.181 nan 8.290 nan 0.000 0.571 69 F N 0.826 120.516 119.950 -0.433 0.000 2.069 69 F HA 0.001 6.475 4.527 3.244 0.000 0.298 69 F C 2.658 178.362 175.800 -0.159 0.000 1.113 69 F CA 1.058 58.718 58.000 -0.567 0.000 1.214 69 F CB -1.161 37.480 39.000 -0.600 0.000 0.978 69 F HN 0.090 nan 8.300 nan 0.000 0.474 70 R N 0.029 120.542 120.500 0.022 0.000 2.103 70 R HA -0.187 6.102 4.340 3.249 0.000 0.242 70 R C 2.069 178.381 176.300 0.019 0.000 1.142 70 R CA 2.159 58.250 56.100 -0.015 0.000 0.960 70 R CB -0.558 29.646 30.300 -0.159 0.000 0.858 70 R HN 0.252 nan 8.270 nan 0.000 0.439 71 T N 0.375 114.926 114.554 -0.006 0.000 2.708 71 T HA -0.114 6.186 4.350 3.249 0.000 0.266 71 T C 1.774 176.518 174.700 0.074 0.000 1.037 71 T CA 1.458 63.566 62.100 0.013 0.000 1.146 71 T CB -0.281 68.579 68.868 -0.013 0.000 0.865 71 T HN 0.487 nan 8.240 nan 0.000 0.435 72 A N 1.121 124.040 122.820 0.165 0.000 1.902 72 A HA -0.001 6.269 4.320 3.249 0.000 0.217 72 A C 2.190 179.947 177.584 0.289 0.000 1.181 72 A CA 1.118 53.296 52.037 0.235 0.000 0.623 72 A CB -0.793 18.539 19.000 0.553 0.000 0.818 72 A HN 0.329 nan 8.150 nan 0.000 0.443 73 L N 0.021 121.470 121.223 0.378 0.000 2.012 73 L HA -0.181 6.109 4.340 3.249 0.000 0.210 73 L C 2.422 179.475 176.870 0.304 0.000 1.073 73 L CA 1.723 56.803 54.840 0.400 0.000 0.748 73 L CB -0.761 41.444 42.059 0.244 0.000 0.891 73 L HN 0.434 nan 8.230 nan 0.000 0.431 74 I N -1.891 118.776 120.570 0.161 0.000 2.286 74 I HA -0.367 5.753 4.170 3.249 0.000 0.248 74 I C 2.775 178.924 176.117 0.054 0.000 1.115 74 I CA 1.094 62.451 61.300 0.095 0.000 1.392 74 I CB -0.521 37.507 38.000 0.046 0.000 1.065 74 I HN 0.441 nan 8.210 nan 0.000 0.418 75 C N 0.886 120.191 119.300 0.009 0.000 2.432 75 C HA -0.198 6.212 4.460 3.249 0.000 0.277 75 C C 2.956 177.889 174.990 -0.095 0.000 1.249 75 C CA 1.134 60.103 59.018 -0.081 0.000 1.725 75 C CB -1.141 26.495 27.740 -0.173 0.000 2.028 75 C HN 0.468 nan 8.230 nan 0.000 0.477 76 H N 0.329 119.425 119.070 0.043 0.000 2.293 76 H HA -0.110 4.463 4.556 0.028 0.000 0.300 76 H C 2.323 177.563 175.328 -0.147 0.000 1.082 76 H CA 1.967 57.992 56.048 -0.038 0.000 1.308 76 H CB -1.100 28.678 29.762 0.026 0.000 1.375 76 H HN 0.559 nan 8.280 nan 0.000 0.495 77 L N 0.540 121.787 121.223 0.040 0.000 1.976 77 L HA -0.297 5.992 4.340 3.249 0.000 0.223 77 L C 2.642 179.476 176.870 -0.061 0.000 1.081 77 L CA 2.084 56.888 54.840 -0.059 0.000 0.784 77 L CB -0.573 41.544 42.059 0.097 0.000 0.896 77 L HN 0.261 nan 8.230 nan 0.000 0.438 78 A N -1.225 121.584 122.820 -0.019 0.000 1.940 78 A HA -0.221 6.048 4.320 3.249 0.000 0.219 78 A C 2.183 179.743 177.584 -0.040 0.000 1.176 78 A CA 2.342 54.363 52.037 -0.025 0.000 0.631 78 A CB -1.140 17.852 19.000 -0.015 0.000 0.814 78 A HN 0.618 nan 8.150 nan 0.000 0.446 79 T N 0.222 114.750 114.554 -0.043 0.000 2.720 79 T HA -0.174 6.125 4.350 3.249 0.000 0.268 79 T C 1.936 176.601 174.700 -0.058 0.000 1.037 79 T CA 1.835 63.909 62.100 -0.042 0.000 1.144 79 T CB -0.333 68.519 68.868 -0.027 0.000 0.864 79 T HN 0.492 nan 8.240 nan 0.000 0.444 80 M N 0.973 120.517 119.600 -0.092 0.000 2.077 80 M HA -0.011 6.419 4.480 3.249 0.000 0.261 80 M C 2.939 179.188 176.300 -0.086 0.000 1.070 80 M CA 1.602 56.833 55.300 -0.116 0.000 1.125 80 M CB -0.595 31.882 32.600 -0.205 0.000 1.339 80 M HN 0.299 nan 8.290 nan 0.000 0.409 81 A N 0.557 123.331 122.820 -0.076 0.000 1.917 81 A HA -0.217 6.053 4.320 3.249 0.000 0.219 81 A C 1.942 179.501 177.584 -0.041 0.000 1.182 81 A CA 2.017 54.023 52.037 -0.051 0.000 0.633 81 A CB -0.851 18.127 19.000 -0.037 0.000 0.819 81 A HN 0.563 nan 8.150 nan 0.000 0.448 82 E N -1.155 119.021 120.200 -0.040 0.000 2.085 82 E HA -0.247 6.052 4.350 3.249 0.000 0.194 82 E C 2.306 178.884 176.600 -0.037 0.000 0.994 82 E CA 1.336 57.715 56.400 -0.034 0.000 0.801 82 E CB -0.144 29.537 29.700 -0.031 0.000 0.743 82 E HN 0.478 nan 8.360 nan 0.000 0.453 83 R N 1.191 121.665 120.500 -0.043 0.000 2.081 83 R HA -0.104 6.186 4.340 3.249 0.000 0.235 83 R C 2.000 178.275 176.300 -0.042 0.000 1.131 83 R CA 1.695 57.769 56.100 -0.043 0.000 0.960 83 R CB -0.737 29.534 30.300 -0.048 0.000 0.856 83 R HN 0.148 nan 8.270 nan 0.000 0.436 84 A N -0.306 122.489 122.820 -0.043 0.000 1.883 84 A HA -0.110 6.159 4.320 3.249 0.000 0.217 84 A C 2.334 179.899 177.584 -0.032 0.000 1.186 84 A CA 1.870 53.885 52.037 -0.037 0.000 0.624 84 A CB -0.768 18.210 19.000 -0.037 0.000 0.822 84 A HN 0.189 nan 8.150 nan 0.000 0.444 85 V N -0.093 119.802 119.914 -0.031 0.000 2.427 85 V HA -0.298 5.771 4.120 3.249 0.000 0.248 85 V C 2.569 178.642 176.094 -0.034 0.000 1.051 85 V CA 2.163 64.446 62.300 -0.028 0.000 1.048 85 V CB -0.929 30.880 31.823 -0.024 0.000 0.666 85 V HN 0.648 nan 8.190 nan 0.000 0.456 86 Q N -0.278 119.499 119.800 -0.038 0.000 2.170 86 Q HA -0.071 6.219 4.340 3.249 0.000 0.203 86 Q C 1.820 177.787 176.000 -0.054 0.000 0.976 86 Q CA 1.185 56.961 55.803 -0.046 0.000 0.858 86 Q CB -0.147 28.566 28.738 -0.043 0.000 0.907 86 Q HN 0.532 nan 8.270 nan 0.000 0.433 87 L N -0.446 120.749 121.223 -0.046 0.000 2.645 87 L HA 0.164 6.454 4.340 3.249 0.000 0.234 87 L C 0.920 177.765 176.870 -0.043 0.000 1.165 87 L CA 0.306 55.118 54.840 -0.046 0.000 0.944 87 L CB -0.223 41.813 42.059 -0.038 0.000 1.149 87 L HN 0.429 nan 8.230 nan 0.000 0.446 88 G N -0.446 108.328 108.800 -0.043 0.000 2.176 88 G HA2 -0.234 5.676 3.960 3.249 0.000 0.253 88 G HA3 -0.234 5.676 3.960 3.249 0.000 0.253 88 G C 0.574 175.465 174.900 -0.016 0.000 0.979 88 G CA -0.082 45.000 45.100 -0.031 0.000 0.641 88 G HN 0.525 nan 8.290 nan 0.000 0.530 89 G N -1.357 107.432 108.800 -0.018 0.000 2.510 89 G HA2 0.617 6.527 3.960 3.249 0.000 0.280 89 G HA3 0.617 6.527 3.960 3.249 0.000 0.280 89 G C -0.462 174.432 174.900 -0.011 0.000 1.386 89 G CA 0.112 45.204 45.100 -0.013 0.000 1.047 89 G HN 1.006 nan 8.290 nan 0.000 0.527 90 V N 0.522 120.431 119.914 -0.009 0.000 2.447 90 V HA 0.565 6.634 4.120 3.249 0.000 0.292 90 V C 0.446 176.535 176.094 -0.008 0.000 1.021 90 V CA -0.802 61.494 62.300 -0.006 0.000 0.850 90 V CB 1.003 32.825 31.823 -0.001 0.000 1.005 90 V HN 1.048 nan 8.190 nan 0.000 0.426 91 A N 6.731 129.544 122.820 -0.011 0.000 2.491 91 A HA 0.589 6.858 4.320 3.249 0.000 0.261 91 A C -0.318 177.263 177.584 -0.005 0.000 1.101 91 A CA 0.147 52.177 52.037 -0.012 0.000 0.772 91 A CB -0.094 18.897 19.000 -0.015 0.000 1.043 91 A HN 0.809 nan 8.150 nan 0.000 0.501 92 L N 3.307 124.528 121.223 -0.004 0.000 2.276 92 L HA 0.581 6.871 4.340 3.249 0.000 0.286 92 L C 0.982 177.856 176.870 0.007 0.000 1.024 92 L CA -0.075 54.767 54.840 0.003 0.000 0.826 92 L CB 1.707 43.769 42.059 0.004 0.000 1.211 92 L HN 0.875 nan 8.230 nan 0.000 0.422 93 G N 0.708 109.514 108.800 0.011 0.000 4.908 93 G HA2 0.083 5.992 3.960 3.249 0.000 0.267 93 G HA3 0.083 5.992 3.960 3.249 0.000 0.267 93 G C 0.240 175.152 174.900 0.020 0.000 0.958 93 G CA -0.056 45.054 45.100 0.017 0.000 0.743 93 G HN 0.505 nan 8.290 nan 0.000 0.410 94 T N -2.968 111.597 114.554 0.019 0.000 2.904 94 T HA 0.341 6.641 4.350 3.249 0.000 0.290 94 T C 1.496 176.211 174.700 0.024 0.000 1.018 94 T CA 0.605 62.717 62.100 0.020 0.000 1.075 94 T CB 1.950 70.828 68.868 0.018 0.000 0.986 94 T HN -0.053 nan 8.240 nan 0.000 0.523 95 T N 1.047 115.617 114.554 0.026 0.000 2.759 95 T HA -0.184 6.115 4.350 3.249 0.000 0.269 95 T C 1.969 176.686 174.700 0.028 0.000 1.042 95 T CA 1.835 63.953 62.100 0.030 0.000 1.140 95 T CB -0.493 68.395 68.868 0.033 0.000 0.864 95 T HN 0.698 nan 8.240 nan 0.000 0.455 96 Q N 0.657 120.471 119.800 0.024 0.000 2.030 96 Q HA -0.059 6.230 4.340 3.249 0.000 0.204 96 Q C 2.520 178.533 176.000 0.021 0.000 0.986 96 Q CA 1.407 57.223 55.803 0.022 0.000 0.843 96 Q CB -1.323 27.426 28.738 0.019 0.000 0.904 96 Q HN 0.505 nan 8.270 nan 0.000 0.420 97 V N 1.853 121.779 119.914 0.020 0.000 2.343 97 V HA -0.232 5.838 4.120 3.249 0.000 0.247 97 V C 2.509 178.616 176.094 0.022 0.000 1.051 97 V CA 1.318 63.630 62.300 0.019 0.000 1.036 97 V CB -0.572 31.261 31.823 0.017 0.000 0.654 97 V HN 0.232 nan 8.190 nan 0.000 0.451 98 I N 0.846 121.431 120.570 0.025 0.000 2.113 98 I HA -0.239 5.881 4.170 3.249 0.000 0.238 98 I C 2.437 178.571 176.117 0.029 0.000 1.070 98 I CA 2.233 63.550 61.300 0.028 0.000 1.332 98 I CB -1.749 36.270 38.000 0.032 0.000 1.044 98 I HN 0.434 nan 8.210 nan 0.000 0.402 99 N N 0.911 119.629 118.700 0.030 0.000 2.060 99 N HA -0.240 6.449 4.740 3.249 0.000 0.195 99 N C 2.079 177.605 175.510 0.027 0.000 1.028 99 N CA 2.295 55.364 53.050 0.031 0.000 0.861 99 N CB -0.191 38.315 38.487 0.032 0.000 1.029 99 N HN 0.303 nan 8.380 nan 0.000 0.428 100 S N -0.387 115.327 115.700 0.024 0.000 2.343 100 S HA -0.090 6.330 4.470 3.249 0.000 0.219 100 S C 1.571 176.183 174.600 0.020 0.000 1.033 100 S CA 1.131 59.344 58.200 0.021 0.000 1.014 100 S CB -0.253 62.958 63.200 0.018 0.000 0.915 100 S HN 0.334 nan 8.310 nan 0.000 0.435 101 K N 1.050 121.462 120.400 0.020 0.000 2.400 101 K HA 0.098 6.367 4.320 3.249 0.000 0.194 101 K C 0.928 177.541 176.600 0.022 0.000 1.033 101 K CA 0.202 56.501 56.287 0.020 0.000 1.021 101 K CB -0.929 31.582 32.500 0.018 0.000 0.808 101 K HN 0.475 nan 8.250 nan 0.000 0.505 102 T N 4.595 119.163 114.554 0.024 0.000 2.822 102 T HA 0.009 6.308 4.350 3.249 0.000 0.288 102 T C -1.594 173.119 174.700 0.022 0.000 0.991 102 T CA -0.938 61.177 62.100 0.024 0.000 1.176 102 T CB 0.589 69.473 68.868 0.027 0.000 0.951 102 T HN 0.053 nan 8.240 nan 0.000 0.526 103 P HA 0.211 nan 4.420 nan 0.000 0.257 103 P C -0.283 177.026 177.300 0.015 0.000 1.325 103 P CA 0.041 63.150 63.100 0.015 0.000 0.850 103 P CB 0.105 31.813 31.700 0.012 0.000 1.324 104 L N 0.498 121.732 121.223 0.018 0.000 2.265 104 L HA 0.363 6.653 4.340 3.249 0.000 0.289 104 L C 0.869 177.767 176.870 0.046 0.000 1.033 104 L CA -1.011 53.846 54.840 0.028 0.000 0.814 104 L CB 1.465 43.535 42.059 0.019 0.000 1.203 104 L HN -0.132 nan 8.230 nan 0.000 0.423 105 K N 2.354 122.782 120.400 0.047 0.000 2.550 105 K HA -0.030 6.240 4.320 3.249 0.000 0.280 105 K C 0.428 177.071 176.600 0.073 0.000 0.987 105 K CA 0.041 56.355 56.287 0.046 0.000 1.048 105 K CB 0.652 33.171 32.500 0.031 0.000 0.879 105 K HN 0.597 nan 8.250 nan 0.000 0.491 106 S N 3.275 119.014 115.700 0.065 0.000 2.561 106 S HA -0.132 6.287 4.470 3.249 0.000 0.294 106 S C -0.670 174.000 174.600 0.116 0.000 1.294 106 S CA -0.205 58.050 58.200 0.093 0.000 1.055 106 S CB 0.079 63.319 63.200 0.067 0.000 0.819 106 S HN 0.455 nan 8.310 nan 0.000 0.503 107 Y N 6.347 126.676 120.300 0.048 0.000 2.335 107 Y HA 0.389 6.890 4.550 3.253 0.000 0.331 107 Y C -1.620 174.315 175.900 0.059 0.000 1.094 107 Y CA -1.900 56.238 58.100 0.062 0.000 1.253 107 Y CB 0.706 39.216 38.460 0.083 0.000 1.203 107 Y HN 0.552 nan 8.280 nan 0.000 0.508 108 P HA 0.025 nan 4.420 nan 0.000 0.268 108 P C -0.382 176.907 177.300 -0.018 0.000 1.204 108 P CA 0.272 63.263 63.100 -0.181 0.000 0.768 108 P CB 1.261 32.775 31.700 -0.310 0.000 0.842 109 L N 1.630 122.872 121.223 0.032 0.000 2.693 109 L HA 0.109 6.398 4.340 3.249 0.000 0.235 109 L C 1.669 178.540 176.870 0.002 0.000 1.127 109 L CA 0.238 55.124 54.840 0.077 0.000 0.914 109 L CB -0.283 41.834 42.059 0.096 0.000 1.193 109 L HN 0.373 nan 8.230 nan 0.000 0.502 110 D N 1.068 121.448 120.400 -0.033 0.000 2.350 110 D HA 0.028 6.618 4.640 3.249 0.000 0.213 110 D C 0.785 177.044 176.300 -0.069 0.000 1.031 110 D CA 0.047 54.036 54.000 -0.018 0.000 0.861 110 D CB 0.347 41.151 40.800 0.006 0.000 0.926 110 D HN 0.409 nan 8.370 nan 0.000 0.520 111 I N -2.282 118.167 120.570 -0.201 0.000 2.677 111 I HA 0.320 6.439 4.170 3.249 0.000 0.305 111 I C 0.642 176.506 176.117 -0.422 0.000 0.988 111 I CA -0.754 60.392 61.300 -0.257 0.000 1.260 111 I CB 1.377 39.153 38.000 -0.375 0.000 1.410 111 I HN -0.221 nan 8.210 nan 0.000 0.523 112 H N 1.358 120.406 119.070 -0.038 0.000 2.627 112 H HA 0.118 6.625 4.556 3.250 0.000 0.211 112 H C 0.147 175.557 175.328 0.136 0.000 0.873 112 H CA -0.224 55.901 56.048 0.128 0.000 0.969 112 H CB 0.186 29.999 29.762 0.084 0.000 1.328 112 H HN 0.716 nan 8.280 nan 0.000 0.423 113 N N 2.036 120.829 118.700 0.155 0.000 2.293 113 N HA -0.095 6.595 4.740 3.249 0.000 0.253 113 N C 1.393 177.002 175.510 0.165 0.000 1.248 113 N CA 0.232 53.354 53.050 0.121 0.000 0.845 113 N CB 0.970 39.489 38.487 0.055 0.000 1.073 113 N HN -0.124 nan 8.380 nan 0.000 0.464 114 V N 2.444 122.477 119.914 0.198 0.000 2.324 114 V HA -0.285 5.785 4.120 3.249 0.000 0.250 114 V C 2.075 178.273 176.094 0.172 0.000 1.060 114 V CA 1.770 64.207 62.300 0.229 0.000 1.042 114 V CB -0.599 31.332 31.823 0.180 0.000 0.650 114 V HN 0.752 nan 8.190 nan 0.000 0.450 115 Q N -0.708 119.154 119.800 0.103 0.000 2.364 115 Q HA -0.159 6.131 4.340 3.249 0.000 0.207 115 Q C 1.813 177.845 176.000 0.052 0.000 0.970 115 Q CA 1.110 56.955 55.803 0.070 0.000 0.888 115 Q CB -0.381 28.384 28.738 0.045 0.000 0.951 115 Q HN 0.666 nan 8.270 nan 0.000 0.469 116 D N -0.487 119.925 120.400 0.019 0.000 2.183 116 D HA -0.083 6.507 4.640 3.249 0.000 0.205 116 D C 1.790 178.066 176.300 -0.040 0.000 0.962 116 D CA 0.770 54.734 54.000 -0.061 0.000 0.849 116 D CB 0.018 40.721 40.800 -0.162 0.000 0.978 116 D HN 0.327 nan 8.370 nan 0.000 0.488 117 H N 0.121 119.258 119.070 0.112 0.000 2.363 117 H HA -0.002 6.504 4.556 3.250 0.000 0.301 117 H C 2.123 177.555 175.328 0.172 0.000 1.074 117 H CA 0.374 56.548 56.048 0.210 0.000 1.354 117 H CB -0.151 29.745 29.762 0.223 0.000 1.397 117 H HN 0.063 nan 8.280 nan 0.000 0.516 118 L N 1.533 122.900 121.223 0.240 0.000 1.989 118 L HA -0.185 6.104 4.340 3.249 0.000 0.211 118 L C 2.331 179.272 176.870 0.118 0.000 1.071 118 L CA 1.745 56.670 54.840 0.142 0.000 0.749 118 L CB -0.485 41.630 42.059 0.093 0.000 0.890 118 L HN 0.096 nan 8.230 nan 0.000 0.431 119 K N -1.094 119.363 120.400 0.095 0.000 2.026 119 K HA -0.222 6.048 4.320 3.249 0.000 0.208 119 K C 2.072 178.727 176.600 0.092 0.000 1.048 119 K CA 1.481 57.811 56.287 0.072 0.000 0.929 119 K CB -0.144 32.379 32.500 0.039 0.000 0.713 119 K HN 0.152 nan 8.250 nan 0.000 0.439 120 E N 1.222 121.482 120.200 0.099 0.000 2.085 120 E HA -0.145 6.155 4.350 3.249 0.000 0.194 120 E C 1.851 178.605 176.600 0.257 0.000 0.994 120 E CA 1.107 57.573 56.400 0.111 0.000 0.801 120 E CB -0.135 29.558 29.700 -0.011 0.000 0.743 120 E HN 0.169 nan 8.360 nan 0.000 0.453 121 L N -0.290 121.134 121.223 0.334 0.000 2.017 121 L HA -0.198 6.092 4.340 3.249 0.000 0.208 121 L C 2.499 179.537 176.870 0.280 0.000 1.073 121 L CA 1.167 56.215 54.840 0.347 0.000 0.745 121 L CB -0.655 41.544 42.059 0.233 0.000 0.894 121 L HN 0.216 nan 8.230 nan 0.000 0.432 122 A N 0.015 122.930 122.820 0.158 0.000 1.927 122 A HA -0.304 5.965 4.320 3.249 0.000 0.220 122 A C 1.917 179.594 177.584 0.155 0.000 1.185 122 A CA 2.371 54.480 52.037 0.121 0.000 0.639 122 A CB -0.678 18.373 19.000 0.085 0.000 0.820 122 A HN 0.407 nan 8.150 nan 0.000 0.451 123 D N -0.619 119.865 120.400 0.139 0.000 2.078 123 D HA -0.137 6.453 4.640 3.249 0.000 0.193 123 D C 2.235 178.609 176.300 0.122 0.000 0.990 123 D CA 1.259 55.325 54.000 0.110 0.000 0.827 123 D CB -0.359 40.492 40.800 0.084 0.000 0.975 123 D HN 0.289 nan 8.370 nan 0.000 0.451 124 R N 0.053 120.648 120.500 0.159 0.000 2.091 124 R HA -0.159 6.131 4.340 3.249 0.000 0.238 124 R C 2.410 178.743 176.300 0.055 0.000 1.136 124 R CA 0.840 57.007 56.100 0.111 0.000 0.959 124 R CB -1.222 29.166 30.300 0.147 0.000 0.856 124 R HN 0.395 nan 8.270 nan 0.000 0.437 125 Y N 1.101 121.399 120.300 -0.002 0.000 2.200 125 Y HA -0.123 6.364 4.550 3.229 0.000 0.290 125 Y C 2.608 178.477 175.900 -0.052 0.000 1.137 125 Y CA 1.323 59.394 58.100 -0.049 0.000 1.163 125 Y CB -0.565 37.874 38.460 -0.034 0.000 0.988 125 Y HN 0.128 nan 8.280 nan 0.000 0.518 126 A N 0.104 123.009 122.820 0.141 0.000 1.940 126 A HA -0.194 6.076 4.320 3.249 0.000 0.219 126 A C 2.261 179.858 177.584 0.021 0.000 1.176 126 A CA 1.838 53.917 52.037 0.071 0.000 0.631 126 A CB -1.047 17.995 19.000 0.070 0.000 0.814 126 A HN 0.491 nan 8.150 nan 0.000 0.446 127 I N -0.458 120.119 120.570 0.011 0.000 2.142 127 I HA -0.230 5.890 4.170 3.249 0.000 0.240 127 I C 2.359 178.451 176.117 -0.041 0.000 1.078 127 I CA 1.448 62.742 61.300 -0.010 0.000 1.343 127 I CB -0.376 37.620 38.000 -0.007 0.000 1.046 127 I HN 0.180 nan 8.210 nan 0.000 0.405 128 V N 0.960 120.814 119.914 -0.100 0.000 2.358 128 V HA -0.245 5.825 4.120 3.249 0.000 0.246 128 V C 2.709 178.727 176.094 -0.126 0.000 1.047 128 V CA 1.767 63.971 62.300 -0.160 0.000 1.035 128 V CB -1.154 30.441 31.823 -0.380 0.000 0.658 128 V HN 0.472 nan 8.190 nan 0.000 0.452 129 A N 0.855 123.605 122.820 -0.116 0.000 1.859 129 A HA -0.336 5.934 4.320 3.249 0.000 0.217 129 A C 2.076 179.635 177.584 -0.042 0.000 1.198 129 A CA 2.678 54.669 52.037 -0.076 0.000 0.629 129 A CB -1.056 17.929 19.000 -0.024 0.000 0.830 129 A HN 0.691 nan 8.150 nan 0.000 0.446 130 N N -0.647 118.038 118.700 -0.024 0.000 2.084 130 N HA -0.195 6.494 4.740 3.249 0.000 0.190 130 N C 1.687 177.190 175.510 -0.011 0.000 1.030 130 N CA 1.182 54.223 53.050 -0.014 0.000 0.849 130 N CB -0.252 38.233 38.487 -0.005 0.000 1.012 130 N HN 0.576 nan 8.380 nan 0.000 0.423 131 D N 1.115 121.511 120.400 -0.008 0.000 2.092 131 D HA -0.140 6.449 4.640 3.249 0.000 0.193 131 D C 1.938 178.245 176.300 0.011 0.000 0.994 131 D CA 0.716 54.718 54.000 0.003 0.000 0.828 131 D CB -0.429 40.377 40.800 0.010 0.000 0.963 131 D HN 0.008 nan 8.370 nan 0.000 0.450 132 V N 0.676 120.605 119.914 0.026 0.000 2.407 132 V HA -0.196 5.874 4.120 3.249 0.000 0.248 132 V C 2.674 178.767 176.094 -0.001 0.000 1.055 132 V CA 2.310 64.635 62.300 0.041 0.000 1.049 132 V CB -0.467 31.424 31.823 0.113 0.000 0.662 132 V HN 0.194 nan 8.190 nan 0.000 0.455 133 R N -0.531 119.959 120.500 -0.016 0.000 2.152 133 R HA -0.136 6.154 4.340 3.249 0.000 0.232 133 R C 2.253 178.539 176.300 -0.024 0.000 1.117 133 R CA 1.328 57.410 56.100 -0.029 0.000 0.981 133 R CB -0.054 30.226 30.300 -0.035 0.000 0.870 133 R HN 0.403 nan 8.270 nan 0.000 0.451 134 K N 0.078 120.468 120.400 -0.016 0.000 2.044 134 K HA 0.042 6.311 4.320 3.249 0.000 0.204 134 K C 2.025 178.616 176.600 -0.015 0.000 1.049 134 K CA 1.173 57.452 56.287 -0.015 0.000 0.945 134 K CB -0.567 31.927 32.500 -0.010 0.000 0.724 134 K HN 0.194 nan 8.250 nan 0.000 0.440 135 A N 1.964 124.777 122.820 -0.012 0.000 2.093 135 A HA -0.182 6.088 4.320 3.249 0.000 0.222 135 A C 2.217 179.786 177.584 -0.024 0.000 1.162 135 A CA 1.300 53.328 52.037 -0.016 0.000 0.655 135 A CB -0.883 18.109 19.000 -0.012 0.000 0.805 135 A HN 0.247 nan 8.150 nan 0.000 0.461 136 I N -0.664 119.890 120.570 -0.027 0.000 2.142 136 I HA -0.209 5.911 4.170 3.249 0.000 0.240 136 I C 2.622 178.722 176.117 -0.028 0.000 1.078 136 I CA 1.390 62.671 61.300 -0.033 0.000 1.343 136 I CB -0.720 37.258 38.000 -0.036 0.000 1.046 136 I HN 0.396 nan 8.210 nan 0.000 0.405 137 G N -0.364 108.422 108.800 -0.024 0.000 2.598 137 G HA2 -0.182 5.728 3.960 3.249 0.000 0.215 137 G HA3 -0.182 5.728 3.960 3.249 0.000 0.215 137 G C 1.490 176.379 174.900 -0.019 0.000 1.131 137 G CA 0.196 45.283 45.100 -0.021 0.000 0.785 137 G HN 0.443 nan 8.290 nan 0.000 0.539 138 E N 0.066 120.255 120.200 -0.019 0.000 2.385 138 E HA 0.305 6.605 4.350 3.249 0.000 0.194 138 E C 1.232 177.821 176.600 -0.018 0.000 1.013 138 E CA -0.127 56.264 56.400 -0.016 0.000 0.866 138 E CB 0.099 29.790 29.700 -0.014 0.000 0.832 138 E HN 0.280 nan 8.360 nan 0.000 0.500 139 A N 1.288 124.094 122.820 -0.022 0.000 2.347 139 A HA 0.160 6.430 4.320 3.249 0.000 0.287 139 A C 0.475 178.045 177.584 -0.022 0.000 1.199 139 A CA -0.296 51.726 52.037 -0.025 0.000 0.851 139 A CB 0.490 19.472 19.000 -0.031 0.000 1.118 139 A HN 0.135 nan 8.150 nan 0.000 0.525 140 K N 1.269 121.657 120.400 -0.020 0.000 2.243 140 K HA -0.035 6.235 4.320 3.249 0.000 0.201 140 K C 0.028 176.617 176.600 -0.020 0.000 1.051 140 K CA 0.529 56.805 56.287 -0.018 0.000 0.970 140 K CB 0.133 32.624 32.500 -0.016 0.000 0.755 140 K HN 0.774 nan 8.250 nan 0.000 0.465 141 D N 1.680 122.067 120.400 -0.022 0.000 2.339 141 D HA -0.029 6.560 4.640 3.249 0.000 0.256 141 D C 0.430 176.715 176.300 -0.025 0.000 1.214 141 D CA 0.030 54.016 54.000 -0.023 0.000 0.877 141 D CB 0.711 41.495 40.800 -0.026 0.000 1.111 141 D HN -0.008 nan 8.370 nan 0.000 0.478 142 D N 3.409 123.796 120.400 -0.022 0.000 2.127 142 D HA -0.214 6.376 4.640 3.249 0.000 0.190 142 D C 1.037 177.322 176.300 -0.025 0.000 1.000 142 D CA 1.252 55.239 54.000 -0.022 0.000 0.839 142 D CB 0.080 40.868 40.800 -0.019 0.000 0.955 142 D HN 0.560 nan 8.370 nan 0.000 0.446 143 D N 0.216 120.601 120.400 -0.025 0.000 2.106 143 D HA -0.127 6.463 4.640 3.249 0.000 0.191 143 D C 2.126 178.408 176.300 -0.031 0.000 0.997 143 D CA 1.542 55.526 54.000 -0.026 0.000 0.834 143 D CB -0.743 40.041 40.800 -0.027 0.000 0.956 143 D HN 0.192 nan 8.370 nan 0.000 0.448 144 T N 0.662 115.195 114.554 -0.035 0.000 2.759 144 T HA -0.135 6.164 4.350 3.249 0.000 0.269 144 T C 1.991 176.664 174.700 -0.045 0.000 1.042 144 T CA 1.539 63.614 62.100 -0.043 0.000 1.140 144 T CB -0.343 68.500 68.868 -0.043 0.000 0.864 144 T HN 0.234 nan 8.240 nan 0.000 0.455 145 A N 1.502 124.299 122.820 -0.038 0.000 1.933 145 A HA -0.161 6.109 4.320 3.249 0.000 0.218 145 A C 2.092 179.652 177.584 -0.039 0.000 1.175 145 A CA 2.077 54.091 52.037 -0.038 0.000 0.628 145 A CB -0.833 18.148 19.000 -0.031 0.000 0.814 145 A HN 0.521 nan 8.150 nan 0.000 0.444 146 D N -0.198 120.182 120.400 -0.034 0.000 2.084 146 D HA -0.132 6.458 4.640 3.249 0.000 0.194 146 D C 1.776 178.058 176.300 -0.031 0.000 0.990 146 D CA 1.518 55.501 54.000 -0.029 0.000 0.826 146 D CB -0.218 40.568 40.800 -0.022 0.000 0.971 146 D HN 0.457 nan 8.370 nan 0.000 0.453 147 I N 0.183 120.734 120.570 -0.033 0.000 2.113 147 I HA -0.314 5.806 4.170 3.249 0.000 0.242 147 I C 2.380 178.460 176.117 -0.061 0.000 1.064 147 I CA 0.983 62.264 61.300 -0.032 0.000 1.320 147 I CB -0.367 37.605 38.000 -0.048 0.000 1.028 147 I HN 0.173 nan 8.210 nan 0.000 0.406 148 L N -0.181 120.994 121.223 -0.080 0.000 2.131 148 L HA -0.186 6.104 4.340 3.249 0.000 0.210 148 L C 2.588 179.400 176.870 -0.097 0.000 1.092 148 L CA 1.399 56.178 54.840 -0.102 0.000 0.759 148 L CB -0.899 41.113 42.059 -0.079 0.000 0.903 148 L HN 0.283 nan 8.230 nan 0.000 0.435 149 T N -0.123 114.387 114.554 -0.073 0.000 2.737 149 T HA -0.129 6.170 4.350 3.249 0.000 0.265 149 T C 2.078 176.726 174.700 -0.087 0.000 1.038 149 T CA 1.258 63.316 62.100 -0.071 0.000 1.144 149 T CB -0.225 68.613 68.868 -0.050 0.000 0.866 149 T HN 0.433 nan 8.240 nan 0.000 0.434 150 A N 1.589 124.372 122.820 -0.063 0.000 1.908 150 A HA 0.098 6.367 4.320 3.249 0.000 0.218 150 A C 2.645 180.127 177.584 -0.171 0.000 1.181 150 A CA 1.955 53.975 52.037 -0.028 0.000 0.627 150 A CB -1.168 17.878 19.000 0.077 0.000 0.818 150 A HN 0.509 nan 8.150 nan 0.000 0.445 151 A N -0.910 121.692 122.820 -0.364 0.000 1.877 151 A HA -0.115 6.155 4.320 3.249 0.000 0.216 151 A C 2.512 179.840 177.584 -0.426 0.000 1.186 151 A CA 2.251 53.795 52.037 -0.821 0.000 0.620 151 A CB -1.064 17.639 19.000 -0.495 0.000 0.822 151 A HN 0.586 nan 8.150 nan 0.000 0.443 152 S N -0.849 114.718 115.700 -0.221 0.000 2.368 152 S HA -0.222 6.197 4.470 3.249 0.000 0.225 152 S C 2.188 176.667 174.600 -0.202 0.000 1.030 152 S CA 1.719 59.822 58.200 -0.162 0.000 0.999 152 S CB -0.368 62.771 63.200 -0.102 0.000 0.844 152 S HN 0.563 nan 8.310 nan 0.000 0.459 153 R N 0.685 121.075 120.500 -0.185 0.000 2.103 153 R HA -0.122 6.168 4.340 3.249 0.000 0.242 153 R C 1.818 177.969 176.300 -0.249 0.000 1.142 153 R CA 2.143 58.143 56.100 -0.167 0.000 0.960 153 R CB -0.383 29.851 30.300 -0.111 0.000 0.858 153 R HN 0.387 nan 8.270 nan 0.000 0.439 154 D N -0.424 119.763 120.400 -0.356 0.000 2.103 154 D HA -0.092 6.497 4.640 3.249 0.000 0.199 154 D C 1.812 177.471 176.300 -1.069 0.000 0.978 154 D CA 0.937 54.540 54.000 -0.661 0.000 0.829 154 D CB -0.075 40.410 40.800 -0.525 0.000 0.981 154 D HN 0.128 nan 8.370 nan 0.000 0.464 155 L N 0.871 121.668 121.223 -0.709 0.000 2.083 155 L HA -0.162 6.128 4.340 3.249 0.000 0.209 155 L C 1.707 178.427 176.870 -0.250 0.000 1.083 155 L CA 1.287 55.837 54.840 -0.484 0.000 0.752 155 L CB -0.211 41.681 42.059 -0.279 0.000 0.899 155 L HN -0.081 nan 8.230 nan 0.000 0.433 156 D N -0.821 119.454 120.400 -0.209 0.000 2.219 156 D HA -0.177 6.413 4.640 3.249 0.000 0.205 156 D C 2.139 178.423 176.300 -0.025 0.000 0.970 156 D CA 0.792 54.739 54.000 -0.088 0.000 0.851 156 D CB 0.027 40.772 40.800 -0.092 0.000 0.943 156 D HN 0.275 nan 8.370 nan 0.000 0.488 157 K N -0.109 120.221 120.400 -0.118 0.000 2.062 157 K HA -0.059 6.211 4.320 3.249 0.000 0.205 157 K C 2.066 178.688 176.600 0.037 0.000 1.051 157 K CA 0.632 56.928 56.287 0.016 0.000 0.941 157 K CB -0.184 32.248 32.500 -0.113 0.000 0.719 157 K HN 0.136 nan 8.250 nan 0.000 0.440 158 F N 0.970 120.718 119.950 -0.337 0.000 2.069 158 F HA -0.266 6.231 4.527 3.283 0.000 0.298 158 F C 2.390 177.951 175.800 -0.399 0.000 1.113 158 F CA 0.127 57.703 58.000 -0.706 0.000 1.214 158 F CB -0.351 38.059 39.000 -0.983 0.000 0.978 158 F HN 0.110 nan 8.300 nan 0.000 0.474 159 L N 0.632 121.869 121.223 0.024 0.000 1.997 159 L HA -0.276 6.014 4.340 3.249 0.000 0.216 159 L C 2.182 179.146 176.870 0.157 0.000 1.074 159 L CA 2.024 56.899 54.840 0.059 0.000 0.763 159 L CB -1.314 40.810 42.059 0.108 0.000 0.890 159 L HN 0.384 nan 8.230 nan 0.000 0.434 160 W N -0.105 121.218 121.300 0.038 0.000 2.321 160 W HA -0.273 6.326 4.660 3.232 0.000 0.306 160 W C 2.302 178.980 176.519 0.265 0.000 1.217 160 W CA 1.972 59.383 57.345 0.110 0.000 1.257 160 W CB -0.962 28.544 29.460 0.077 0.000 1.145 160 W HN 0.238 nan 8.180 nan 0.000 0.509 161 F N 0.096 119.918 119.950 -0.213 0.000 2.113 161 F HA -0.233 6.259 4.527 3.274 0.000 0.297 161 F C 2.409 178.111 175.800 -0.163 0.000 1.103 161 F CA 1.341 59.133 58.000 -0.348 0.000 1.248 161 F CB -0.462 38.511 39.000 -0.044 0.000 0.999 161 F HN -0.199 nan 8.300 nan 0.000 0.475 162 I N 0.257 120.900 120.570 0.121 0.000 2.099 162 I HA -0.318 5.802 4.170 3.249 0.000 0.239 162 I C 2.231 178.358 176.117 0.017 0.000 1.066 162 I CA 1.560 62.877 61.300 0.029 0.000 1.324 162 I CB -0.644 37.310 38.000 -0.077 0.000 1.037 162 I HN 0.158 nan 8.210 nan 0.000 0.401 163 E N 0.592 120.822 120.200 0.050 0.000 2.097 163 E HA -0.217 6.083 4.350 3.249 0.000 0.196 163 E C 2.248 178.878 176.600 0.050 0.000 1.000 163 E CA 1.704 58.146 56.400 0.070 0.000 0.804 163 E CB -0.138 29.639 29.700 0.128 0.000 0.740 163 E HN 0.377 nan 8.360 nan 0.000 0.454 164 S N 0.623 116.330 115.700 0.012 0.000 2.474 164 S HA -0.073 6.347 4.470 3.249 0.000 0.235 164 S C 1.301 175.864 174.600 -0.062 0.000 0.997 164 S CA 0.720 58.904 58.200 -0.026 0.000 0.949 164 S CB -0.153 62.959 63.200 -0.146 0.000 0.766 164 S HN 0.266 nan 8.310 nan 0.000 0.517 165 N N 0.267 118.925 118.700 -0.071 0.000 2.353 165 N HA 0.242 6.931 4.740 3.249 0.000 0.185 165 N C -0.200 175.297 175.510 -0.022 0.000 1.098 165 N CA 0.099 53.107 53.050 -0.070 0.000 0.872 165 N CB 0.216 38.648 38.487 -0.091 0.000 0.970 165 N HN 0.334 nan 8.380 nan 0.000 0.467 166 I N 1.706 122.277 120.570 0.001 0.000 2.471 166 I HA 0.014 6.134 4.170 3.249 0.000 0.286 166 I C 0.681 176.809 176.117 0.018 0.000 1.079 166 I CA -0.147 61.165 61.300 0.019 0.000 1.398 166 I CB 0.678 38.698 38.000 0.033 0.000 1.403 166 I HN 0.142 nan 8.210 nan 0.000 0.530 167 E N 0.000 120.210 120.200 0.017 0.000 2.725 167 E HA 0.000 6.300 4.350 3.249 0.000 0.291 167 E CA 0.000 56.410 56.400 0.016 0.000 0.976 167 E CB 0.000 29.709 29.700 0.015 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440