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 3kx9_1_V DATA FIRST_RESID 3 DATA SEQUENCE SISEKMVEAL NRQINAEIYS AYLYLSMASY FDSIGLKGFS NWMRVQWQEE DATA SEQUENCE LMHAMKMFDF VSERGGRVKL YAVEEPPSEW DSPLAAFEHV YEHEVNVTKR DATA SEQUENCE IHELVEMAMQ EKDFATYNFL QWYVAEQVEE EASALDIVEK LRLIGEDKRA DATA SEQUENCE LLFLDKELSL RQF 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.567 174.600 -0.055 0.000 1.055 3 S CA 0.000 58.166 58.200 -0.058 0.000 1.107 3 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 4 I N 4.272 124.804 120.570 -0.064 0.000 2.662 4 I HA 0.104 4.275 4.170 0.001 0.000 0.285 4 I C 0.851 176.944 176.117 -0.040 0.000 1.161 4 I CA 0.307 61.578 61.300 -0.048 0.000 1.415 4 I CB 0.467 38.421 38.000 -0.076 0.000 1.385 4 I HN 0.788 nan 8.210 nan 0.000 0.552 5 S N 4.664 120.351 115.700 -0.022 0.000 2.573 5 S HA -0.012 4.459 4.470 0.001 0.000 0.277 5 S C 1.004 175.595 174.600 -0.015 0.000 1.346 5 S CA -0.294 57.895 58.200 -0.019 0.000 1.034 5 S CB 1.454 64.648 63.200 -0.011 0.000 0.879 5 S HN 0.787 nan 8.310 nan 0.000 0.528 6 E N 1.533 121.725 120.200 -0.015 0.000 2.160 6 E HA -0.145 4.206 4.350 0.001 0.000 0.195 6 E C 1.392 177.996 176.600 0.005 0.000 0.991 6 E CA 1.586 57.980 56.400 -0.009 0.000 0.810 6 E CB -0.299 29.396 29.700 -0.009 0.000 0.742 6 E HN 0.682 nan 8.360 nan 0.000 0.466 7 K N -0.356 120.048 120.400 0.007 0.000 2.057 7 K HA -0.045 4.276 4.320 0.001 0.000 0.206 7 K C 1.927 178.543 176.600 0.026 0.000 1.050 7 K CA 1.585 57.882 56.287 0.016 0.000 0.935 7 K CB -0.429 32.078 32.500 0.012 0.000 0.715 7 K HN 0.219 nan 8.250 nan 0.000 0.439 8 M N 0.107 119.723 119.600 0.027 0.000 2.200 8 M HA -0.042 4.439 4.480 0.001 0.000 0.265 8 M C 1.591 177.921 176.300 0.050 0.000 1.066 8 M CA 1.258 56.586 55.300 0.046 0.000 1.127 8 M CB -0.101 32.533 32.600 0.057 0.000 1.379 8 M HN -0.077 nan 8.290 nan 0.000 0.420 9 V N 0.609 120.539 119.914 0.026 0.000 2.332 9 V HA -0.309 3.812 4.120 0.001 0.000 0.248 9 V C 2.180 178.300 176.094 0.044 0.000 1.055 9 V CA 2.293 64.601 62.300 0.014 0.000 1.038 9 V CB -0.954 30.857 31.823 -0.020 0.000 0.651 9 V HN 0.531 nan 8.190 nan 0.000 0.450 10 E N 0.236 120.469 120.200 0.054 0.000 2.047 10 E HA -0.177 4.174 4.350 0.001 0.000 0.191 10 E C 2.357 179.012 176.600 0.092 0.000 0.987 10 E CA 1.265 57.720 56.400 0.091 0.000 0.799 10 E CB -0.368 29.374 29.700 0.071 0.000 0.752 10 E HN 0.601 nan 8.360 nan 0.000 0.449 11 A N 1.397 124.255 122.820 0.064 0.000 1.902 11 A HA -0.166 4.155 4.320 0.001 0.000 0.217 11 A C 2.215 179.843 177.584 0.072 0.000 1.181 11 A CA 1.090 53.161 52.037 0.057 0.000 0.623 11 A CB -0.636 18.393 19.000 0.048 0.000 0.818 11 A HN 0.125 nan 8.150 nan 0.000 0.443 12 L N -0.453 120.819 121.223 0.081 0.000 2.056 12 L HA -0.188 4.152 4.340 0.001 0.000 0.207 12 L C 2.281 179.215 176.870 0.107 0.000 1.078 12 L CA 1.209 56.104 54.840 0.090 0.000 0.749 12 L CB -0.682 41.445 42.059 0.112 0.000 0.901 12 L HN 0.366 nan 8.230 nan 0.000 0.433 13 N N 0.003 118.776 118.700 0.122 0.000 2.166 13 N HA -0.148 4.593 4.740 0.001 0.000 0.186 13 N C 1.889 177.561 175.510 0.271 0.000 1.019 13 N CA 0.990 54.144 53.050 0.173 0.000 0.856 13 N CB -0.228 38.365 38.487 0.178 0.000 0.993 13 N HN 0.202 nan 8.380 nan 0.000 0.426 14 R N 0.621 121.257 120.500 0.226 0.000 2.115 14 R HA -0.058 4.282 4.340 0.001 0.000 0.230 14 R C 1.990 178.364 176.300 0.123 0.000 1.111 14 R CA 0.725 56.913 56.100 0.146 0.000 0.976 14 R CB -0.473 29.839 30.300 0.021 0.000 0.870 14 R HN 0.341 nan 8.270 nan 0.000 0.445 15 Q N 0.965 120.828 119.800 0.105 0.000 2.172 15 Q HA 0.047 4.388 4.340 0.001 0.000 0.200 15 Q C 1.980 178.052 176.000 0.119 0.000 0.964 15 Q CA 1.087 56.941 55.803 0.084 0.000 0.855 15 Q CB -0.162 28.594 28.738 0.029 0.000 0.918 15 Q HN 0.304 nan 8.270 nan 0.000 0.444 16 I N 0.508 121.165 120.570 0.145 0.000 2.163 16 I HA -0.304 3.866 4.170 0.001 0.000 0.243 16 I C 2.104 178.335 176.117 0.189 0.000 1.085 16 I CA 1.492 62.900 61.300 0.180 0.000 1.347 16 I CB -0.377 37.743 38.000 0.201 0.000 1.044 16 I HN 0.352 nan 8.210 nan 0.000 0.408 17 N N 0.971 119.795 118.700 0.206 0.000 2.069 17 N HA -0.202 4.539 4.740 0.001 0.000 0.191 17 N C 1.864 177.501 175.510 0.212 0.000 1.031 17 N CA 1.783 54.960 53.050 0.213 0.000 0.852 17 N CB -0.133 38.503 38.487 0.249 0.000 1.018 17 N HN 0.327 nan 8.380 nan 0.000 0.423 18 A N 0.679 123.611 122.820 0.188 0.000 1.948 18 A HA -0.181 4.140 4.320 0.001 0.000 0.220 18 A C 2.012 179.763 177.584 0.278 0.000 1.177 18 A CA 1.591 53.759 52.037 0.218 0.000 0.636 18 A CB -0.589 18.502 19.000 0.151 0.000 0.815 18 A HN 0.436 nan 8.150 nan 0.000 0.449 19 E N -0.325 120.015 120.200 0.234 0.000 2.107 19 E HA -0.104 4.247 4.350 0.001 0.000 0.191 19 E C 1.976 178.700 176.600 0.207 0.000 0.982 19 E CA 1.062 57.610 56.400 0.247 0.000 0.809 19 E CB -0.316 29.539 29.700 0.258 0.000 0.756 19 E HN 0.749 nan 8.360 nan 0.000 0.459 20 I N 0.401 121.080 120.570 0.182 0.000 2.315 20 I HA -0.259 3.912 4.170 0.001 0.000 0.248 20 I C 2.474 178.698 176.117 0.179 0.000 1.117 20 I CA 0.852 62.230 61.300 0.129 0.000 1.404 20 I CB -0.272 37.780 38.000 0.086 0.000 1.071 20 I HN 0.041 nan 8.210 nan 0.000 0.419 21 Y N 1.507 121.885 120.300 0.130 0.000 2.181 21 Y HA -0.266 4.285 4.550 0.001 0.000 0.288 21 Y C 2.738 178.697 175.900 0.099 0.000 1.146 21 Y CA 1.715 59.906 58.100 0.152 0.000 1.164 21 Y CB -0.252 38.292 38.460 0.140 0.000 0.982 21 Y HN 0.034 nan 8.280 nan 0.000 0.515 22 S N 0.472 116.226 115.700 0.090 0.000 2.365 22 S HA -0.294 4.177 4.470 0.001 0.000 0.225 22 S C 2.286 176.659 174.600 -0.378 0.000 1.039 22 S CA 1.339 59.454 58.200 -0.142 0.000 1.033 22 S CB -0.965 62.384 63.200 0.249 0.000 0.887 22 S HN 0.664 nan 8.310 nan 0.000 0.447 23 A N 0.354 123.182 122.820 0.013 0.000 1.908 23 A HA -0.156 4.165 4.320 0.001 0.000 0.218 23 A C 2.012 179.836 177.584 0.401 0.000 1.181 23 A CA 1.646 53.831 52.037 0.246 0.000 0.627 23 A CB -0.882 18.226 19.000 0.179 0.000 0.818 23 A HN 0.544 nan 8.150 nan 0.000 0.445 24 Y N -0.408 119.917 120.300 0.042 0.000 2.242 24 Y HA -0.077 4.474 4.550 0.001 0.000 0.291 24 Y C 2.074 177.812 175.900 -0.269 0.000 1.137 24 Y CA 1.040 59.107 58.100 -0.054 0.000 1.181 24 Y CB -0.499 37.902 38.460 -0.099 0.000 0.989 24 Y HN 0.277 nan 8.280 nan 0.000 0.527 25 L N -0.695 120.239 121.223 -0.481 0.000 2.042 25 L HA -0.261 4.080 4.340 0.001 0.000 0.210 25 L C 1.935 178.643 176.870 -0.270 0.000 1.076 25 L CA 1.983 56.499 54.840 -0.541 0.000 0.749 25 L CB -1.220 40.321 42.059 -0.863 0.000 0.893 25 L HN 0.161 nan 8.230 nan 0.000 0.432 26 Y N -1.208 119.058 120.300 -0.056 0.000 2.242 26 Y HA -0.136 4.415 4.550 0.001 0.000 0.291 26 Y C 2.331 178.228 175.900 -0.006 0.000 1.137 26 Y CA 0.939 59.045 58.100 0.011 0.000 1.181 26 Y CB -1.018 37.511 38.460 0.116 0.000 0.989 26 Y HN 0.210 nan 8.280 nan 0.000 0.527 27 L N -0.718 120.536 121.223 0.051 0.000 2.046 27 L HA -0.173 4.168 4.340 0.001 0.000 0.208 27 L C 2.582 179.349 176.870 -0.171 0.000 1.077 27 L CA 1.891 56.601 54.840 -0.216 0.000 0.747 27 L CB -1.059 40.618 42.059 -0.637 0.000 0.896 27 L HN 0.176 nan 8.230 nan 0.000 0.432 28 S N -1.143 114.451 115.700 -0.177 0.000 2.382 28 S HA -0.216 4.255 4.470 0.001 0.000 0.228 28 S C 2.008 176.671 174.600 0.106 0.000 1.027 28 S CA 1.684 59.837 58.200 -0.079 0.000 0.991 28 S CB -0.223 62.929 63.200 -0.080 0.000 0.823 28 S HN 0.514 nan 8.310 nan 0.000 0.469 29 M N 0.639 120.269 119.600 0.049 0.000 2.229 29 M HA -0.015 4.466 4.480 0.001 0.000 0.264 29 M C 2.387 178.783 176.300 0.161 0.000 1.063 29 M CA 1.168 56.424 55.300 -0.073 0.000 1.114 29 M CB -0.444 31.994 32.600 -0.271 0.000 1.387 29 M HN 0.478 nan 8.290 nan 0.000 0.420 30 A N -0.381 122.550 122.820 0.184 0.000 1.902 30 A HA -0.192 4.128 4.320 0.001 0.000 0.217 30 A C 2.253 179.926 177.584 0.149 0.000 1.181 30 A CA 2.262 54.428 52.037 0.215 0.000 0.623 30 A CB -0.909 18.143 19.000 0.088 0.000 0.818 30 A HN 0.471 nan 8.150 nan 0.000 0.443 31 S N -1.833 113.912 115.700 0.075 0.000 2.368 31 S HA -0.207 4.264 4.470 0.001 0.000 0.225 31 S C 1.913 176.565 174.600 0.087 0.000 1.030 31 S CA 1.652 59.882 58.200 0.050 0.000 0.999 31 S CB -0.592 62.613 63.200 0.007 0.000 0.844 31 S HN 0.683 nan 8.310 nan 0.000 0.459 32 Y N 1.313 121.614 120.300 0.001 0.000 2.070 32 Y HA -0.142 4.409 4.550 0.001 0.000 0.280 32 Y C 1.739 177.573 175.900 -0.110 0.000 1.148 32 Y CA 2.032 60.096 58.100 -0.060 0.000 1.125 32 Y CB -1.049 37.388 38.460 -0.038 0.000 0.975 32 Y HN 0.368 nan 8.280 nan 0.000 0.492 33 F N 0.596 120.431 119.950 -0.191 0.000 2.216 33 F HA -0.216 4.311 4.527 0.001 0.000 0.300 33 F C 2.258 177.960 175.800 -0.164 0.000 1.085 33 F CA 1.343 59.177 58.000 -0.276 0.000 1.326 33 F CB -0.394 38.601 39.000 -0.009 0.000 1.027 33 F HN 0.098 nan 8.300 nan 0.000 0.497 34 D N -0.043 120.411 120.400 0.091 0.000 2.123 34 D HA -0.173 4.468 4.640 0.001 0.000 0.196 34 D C 2.441 178.729 176.300 -0.019 0.000 0.992 34 D CA 1.830 55.856 54.000 0.044 0.000 0.833 34 D CB -0.543 40.282 40.800 0.040 0.000 0.954 34 D HN 0.282 nan 8.370 nan 0.000 0.455 35 S N 0.824 116.485 115.700 -0.065 0.000 2.382 35 S HA -0.153 4.317 4.470 0.001 0.000 0.228 35 S C 2.024 176.564 174.600 -0.100 0.000 1.027 35 S CA 0.936 59.093 58.200 -0.071 0.000 0.991 35 S CB -0.721 62.446 63.200 -0.055 0.000 0.823 35 S HN 0.514 nan 8.310 nan 0.000 0.469 36 I N -2.193 118.263 120.570 -0.190 0.000 3.806 36 I HA 0.556 4.726 4.170 0.001 0.000 0.321 36 I C 1.281 177.348 176.117 -0.084 0.000 1.315 36 I CA 0.106 61.309 61.300 -0.162 0.000 1.148 36 I CB -0.757 37.077 38.000 -0.275 0.000 1.028 36 I HN 0.406 nan 8.210 nan 0.000 0.415 37 G N 2.151 110.925 108.800 -0.044 0.000 2.143 37 G HA2 -0.244 3.717 3.960 0.001 0.000 0.248 37 G HA3 -0.244 3.717 3.960 0.001 0.000 0.248 37 G C 0.009 174.925 174.900 0.027 0.000 0.991 37 G CA 0.110 45.208 45.100 -0.004 0.000 0.689 37 G HN 0.451 nan 8.290 nan 0.000 0.522 38 L N 0.036 121.290 121.223 0.051 0.000 2.417 38 L HA 0.378 4.719 4.340 0.001 0.000 0.258 38 L C 1.453 178.419 176.870 0.160 0.000 1.088 38 L CA -0.574 54.336 54.840 0.115 0.000 0.975 38 L CB 0.857 42.962 42.059 0.076 0.000 1.341 38 L HN 0.081 nan 8.230 nan 0.000 0.431 39 K N 1.146 121.613 120.400 0.111 0.000 2.296 39 K HA 0.012 4.333 4.320 0.001 0.000 0.200 39 K C 1.999 178.649 176.600 0.083 0.000 1.048 39 K CA 0.853 57.197 56.287 0.095 0.000 0.966 39 K CB 0.198 32.734 32.500 0.060 0.000 0.754 39 K HN 0.698 nan 8.250 nan 0.000 0.466 40 G N 0.506 109.349 108.800 0.071 0.000 2.394 40 G HA2 -0.201 3.759 3.960 0.001 0.000 0.215 40 G HA3 -0.201 3.759 3.960 0.001 0.000 0.215 40 G C 1.174 176.049 174.900 -0.042 0.000 1.165 40 G CA 0.371 45.471 45.100 -0.001 0.000 0.784 40 G HN 0.121 nan 8.290 nan 0.000 0.535 41 F N 1.311 121.143 119.950 -0.196 0.000 2.171 41 F HA -0.049 4.479 4.527 0.001 0.000 0.300 41 F C 3.095 178.751 175.800 -0.240 0.000 1.090 41 F CA 1.413 59.139 58.000 -0.455 0.000 1.293 41 F CB -0.360 37.904 39.000 -1.226 0.000 1.013 41 F HN 0.203 nan 8.300 nan 0.000 0.486 42 S N 0.060 115.850 115.700 0.150 0.000 2.368 42 S HA -0.276 4.195 4.470 0.001 0.000 0.225 42 S C 2.042 176.750 174.600 0.180 0.000 1.030 42 S CA 1.820 60.162 58.200 0.237 0.000 0.999 42 S CB -0.599 62.719 63.200 0.198 0.000 0.844 42 S HN 0.486 nan 8.310 nan 0.000 0.459 43 N N -0.301 118.475 118.700 0.127 0.000 2.104 43 N HA -0.169 4.571 4.740 0.001 0.000 0.190 43 N C 1.439 177.026 175.510 0.128 0.000 1.024 43 N CA 1.903 55.013 53.050 0.101 0.000 0.853 43 N CB -0.616 37.907 38.487 0.060 0.000 1.008 43 N HN 0.657 nan 8.380 nan 0.000 0.424 44 W N 0.431 121.707 121.300 -0.040 0.000 2.335 44 W HA -0.167 4.494 4.660 0.001 0.000 0.311 44 W C 2.028 178.555 176.519 0.013 0.000 1.213 44 W CA 1.502 58.829 57.345 -0.029 0.000 1.274 44 W CB -0.138 29.285 29.460 -0.062 0.000 1.148 44 W HN 0.098 nan 8.180 nan 0.000 0.498 45 M N 0.184 120.033 119.600 0.415 0.000 2.117 45 M HA -0.156 4.325 4.480 0.001 0.000 0.262 45 M C 1.940 178.345 176.300 0.176 0.000 1.065 45 M CA 1.809 57.300 55.300 0.318 0.000 1.114 45 M CB -1.553 31.268 32.600 0.369 0.000 1.361 45 M HN 0.082 nan 8.290 nan 0.000 0.408 46 R N -0.542 120.045 120.500 0.145 0.000 2.081 46 R HA -0.075 4.265 4.340 0.001 0.000 0.235 46 R C 2.258 178.631 176.300 0.122 0.000 1.131 46 R CA 1.128 57.322 56.100 0.156 0.000 0.960 46 R CB -0.715 29.648 30.300 0.104 0.000 0.856 46 R HN 0.172 nan 8.270 nan 0.000 0.436 47 V N 0.925 120.829 119.914 -0.017 0.000 2.392 47 V HA -0.265 3.856 4.120 0.001 0.000 0.249 47 V C 2.303 178.279 176.094 -0.197 0.000 1.059 47 V CA 1.855 64.086 62.300 -0.115 0.000 1.051 47 V CB -0.452 31.291 31.823 -0.133 0.000 0.658 47 V HN 0.264 nan 8.190 nan 0.000 0.455 48 Q N -0.385 119.261 119.800 -0.257 0.000 2.123 48 Q HA -0.190 4.151 4.340 0.001 0.000 0.199 48 Q C 2.003 178.023 176.000 0.034 0.000 0.966 48 Q CA 1.915 57.552 55.803 -0.277 0.000 0.845 48 Q CB -0.478 27.921 28.738 -0.564 0.000 0.907 48 Q HN 0.810 nan 8.270 nan 0.000 0.439 49 W N 0.924 122.205 121.300 -0.032 0.000 2.335 49 W HA -0.258 4.403 4.660 0.001 0.000 0.311 49 W C 1.173 177.606 176.519 -0.144 0.000 1.213 49 W CA 1.809 59.156 57.345 0.003 0.000 1.274 49 W CB -0.368 29.104 29.460 0.020 0.000 1.148 49 W HN 0.280 nan 8.180 nan 0.000 0.498 50 Q N 0.487 119.973 119.800 -0.522 0.000 2.084 50 Q HA -0.245 4.096 4.340 0.001 0.000 0.202 50 Q C 2.080 177.693 176.000 -0.645 0.000 0.978 50 Q CA 2.060 57.294 55.803 -0.948 0.000 0.844 50 Q CB -0.419 27.385 28.738 -1.556 0.000 0.898 50 Q HN 0.263 nan 8.270 nan 0.000 0.426 51 E N 0.686 120.676 120.200 -0.351 0.000 2.051 51 E HA -0.185 4.166 4.350 0.001 0.000 0.192 51 E C 1.954 178.252 176.600 -0.503 0.000 0.991 51 E CA 1.077 57.357 56.400 -0.200 0.000 0.799 51 E CB 0.144 29.747 29.700 -0.162 0.000 0.748 51 E HN 0.236 nan 8.360 nan 0.000 0.449 52 E N 0.129 120.136 120.200 -0.321 0.000 2.077 52 E HA -0.154 4.197 4.350 0.001 0.000 0.193 52 E C 2.297 178.818 176.600 -0.131 0.000 0.989 52 E CA 0.686 56.980 56.400 -0.176 0.000 0.800 52 E CB -0.278 29.482 29.700 0.101 0.000 0.746 52 E HN 0.351 nan 8.360 nan 0.000 0.452 53 L N 0.224 121.290 121.223 -0.263 0.000 2.079 53 L HA -0.188 4.152 4.340 0.001 0.000 0.210 53 L C 2.552 179.348 176.870 -0.124 0.000 1.081 53 L CA 0.865 55.545 54.840 -0.266 0.000 0.752 53 L CB -0.460 41.278 42.059 -0.535 0.000 0.896 53 L HN 0.149 nan 8.230 nan 0.000 0.433 54 M N -0.909 118.631 119.600 -0.101 0.000 2.117 54 M HA -0.183 4.298 4.480 0.001 0.000 0.262 54 M C 2.229 178.636 176.300 0.180 0.000 1.065 54 M CA 1.770 57.098 55.300 0.047 0.000 1.114 54 M CB -1.435 31.251 32.600 0.143 0.000 1.361 54 M HN 0.357 nan 8.290 nan 0.000 0.408 55 H N -0.210 118.950 119.070 0.150 0.000 2.353 55 H HA -0.058 4.498 4.556 0.001 0.000 0.300 55 H C 2.116 177.627 175.328 0.305 0.000 1.090 55 H CA 0.973 57.176 56.048 0.258 0.000 1.327 55 H CB 0.001 30.004 29.762 0.401 0.000 1.383 55 H HN 0.450 nan 8.280 nan 0.000 0.508 56 A N 1.351 124.368 122.820 0.329 0.000 1.908 56 A HA -0.200 4.121 4.320 0.001 0.000 0.218 56 A C 2.302 180.033 177.584 0.244 0.000 1.181 56 A CA 1.567 53.756 52.037 0.254 0.000 0.627 56 A CB -0.348 18.736 19.000 0.140 0.000 0.818 56 A HN 0.216 nan 8.150 nan 0.000 0.445 57 M N -0.333 119.356 119.600 0.149 0.000 2.159 57 M HA -0.108 4.373 4.480 0.001 0.000 0.263 57 M C 2.052 178.489 176.300 0.227 0.000 1.063 57 M CA 1.861 57.228 55.300 0.110 0.000 1.110 57 M CB -1.093 31.501 32.600 -0.011 0.000 1.374 57 M HN 0.612 nan 8.290 nan 0.000 0.411 58 K N -0.120 120.415 120.400 0.225 0.000 2.097 58 K HA -0.147 4.174 4.320 0.001 0.000 0.205 58 K C 2.046 178.933 176.600 0.480 0.000 1.050 58 K CA 1.162 57.601 56.287 0.253 0.000 0.938 58 K CB -0.043 32.480 32.500 0.038 0.000 0.718 58 K HN 0.258 nan 8.250 nan 0.000 0.442 59 M N -0.153 119.759 119.600 0.519 0.000 2.236 59 M HA -0.050 4.430 4.480 0.001 0.000 0.266 59 M C 1.802 178.289 176.300 0.312 0.000 1.070 59 M CA 1.046 56.634 55.300 0.480 0.000 1.137 59 M CB -0.096 32.705 32.600 0.336 0.000 1.378 59 M HN 0.198 nan 8.290 nan 0.000 0.426 60 F N 1.487 121.524 119.950 0.144 0.000 2.065 60 F HA -0.328 4.199 4.527 0.001 0.000 0.298 60 F C 1.655 177.476 175.800 0.035 0.000 1.112 60 F CA 2.203 60.244 58.000 0.069 0.000 1.212 60 F CB -0.275 38.755 39.000 0.050 0.000 0.975 60 F HN 0.218 nan 8.300 nan 0.000 0.476 61 D N -0.146 120.449 120.400 0.324 0.000 2.117 61 D HA -0.206 4.435 4.640 0.001 0.000 0.198 61 D C 2.015 178.310 176.300 -0.008 0.000 0.982 61 D CA 1.347 55.443 54.000 0.160 0.000 0.828 61 D CB -0.798 40.108 40.800 0.177 0.000 0.967 61 D HN 0.373 nan 8.370 nan 0.000 0.464 62 F N 1.512 121.347 119.950 -0.192 0.000 2.095 62 F HA -0.224 4.304 4.527 0.001 0.000 0.298 62 F C 2.179 177.775 175.800 -0.340 0.000 1.104 62 F CA 1.054 58.788 58.000 -0.444 0.000 1.232 62 F CB -0.285 38.016 39.000 -1.164 0.000 0.987 62 F HN -0.216 nan 8.300 nan 0.000 0.475 63 V N -0.691 119.074 119.914 -0.249 0.000 2.332 63 V HA -0.317 3.804 4.120 0.001 0.000 0.248 63 V C 2.655 178.531 176.094 -0.363 0.000 1.055 63 V CA 2.106 64.224 62.300 -0.303 0.000 1.038 63 V CB -1.085 30.626 31.823 -0.188 0.000 0.651 63 V HN 0.506 nan 8.190 nan 0.000 0.450 64 S N -0.936 114.562 115.700 -0.337 0.000 2.355 64 S HA -0.253 4.217 4.470 0.001 0.000 0.222 64 S C 2.087 176.530 174.600 -0.263 0.000 1.031 64 S CA 1.926 59.955 58.200 -0.285 0.000 0.993 64 S CB -0.281 62.764 63.200 -0.260 0.000 0.859 64 S HN 0.698 nan 8.310 nan 0.000 0.453 65 E N 0.123 120.148 120.200 -0.293 0.000 2.118 65 E HA -0.130 4.221 4.350 0.001 0.000 0.195 65 E C 1.732 178.124 176.600 -0.347 0.000 0.992 65 E CA 0.772 57.002 56.400 -0.282 0.000 0.804 65 E CB 0.038 29.578 29.700 -0.267 0.000 0.741 65 E HN 0.245 nan 8.360 nan 0.000 0.458 66 R N -0.710 119.475 120.500 -0.526 0.000 2.339 66 R HA 0.006 4.346 4.340 0.001 0.000 0.199 66 R C 1.172 177.307 176.300 -0.274 0.000 1.018 66 R CA 0.818 56.649 56.100 -0.449 0.000 1.036 66 R CB -0.051 29.887 30.300 -0.604 0.000 0.899 66 R HN 0.367 nan 8.270 nan 0.000 0.473 67 G N 0.044 108.701 108.800 -0.239 0.000 2.136 67 G HA2 -0.234 3.726 3.960 0.001 0.000 0.242 67 G HA3 -0.234 3.726 3.960 0.001 0.000 0.242 67 G C 0.471 175.274 174.900 -0.162 0.000 0.989 67 G CA 0.145 45.144 45.100 -0.170 0.000 0.682 67 G HN 0.606 nan 8.290 nan 0.000 0.522 68 G N -0.925 107.756 108.800 -0.199 0.000 2.547 68 G HA2 0.648 4.608 3.960 0.001 0.000 0.291 68 G HA3 0.648 4.608 3.960 0.001 0.000 0.291 68 G C -0.163 174.633 174.900 -0.174 0.000 1.211 68 G CA -0.458 44.541 45.100 -0.168 0.000 0.950 68 G HN 0.612 nan 8.290 nan 0.000 0.504 69 R N -0.277 120.133 120.500 -0.151 0.000 2.360 69 R HA 0.450 4.790 4.340 0.001 0.000 0.318 69 R C -0.781 175.406 176.300 -0.189 0.000 0.950 69 R CA -0.472 55.530 56.100 -0.163 0.000 0.837 69 R CB 1.314 31.545 30.300 -0.115 0.000 1.165 69 R HN 0.270 nan 8.270 nan 0.000 0.458 70 V N 5.490 125.234 119.914 -0.284 0.000 2.479 70 V HA 0.150 4.271 4.120 0.001 0.000 0.281 70 V C 0.346 176.311 176.094 -0.214 0.000 1.031 70 V CA 0.088 62.208 62.300 -0.300 0.000 1.038 70 V CB 0.802 32.265 31.823 -0.600 0.000 0.981 70 V HN 0.637 nan 8.190 nan 0.000 0.478 71 K N 5.905 126.175 120.400 -0.217 0.000 2.235 71 K HA 0.547 4.868 4.320 0.001 0.000 0.266 71 K C -0.914 175.400 176.600 -0.477 0.000 0.980 71 K CA -0.687 55.407 56.287 -0.322 0.000 0.849 71 K CB 1.014 33.285 32.500 -0.381 0.000 1.098 71 K HN 0.587 nan 8.250 nan 0.000 0.445 72 L N 5.189 126.213 121.223 -0.332 0.000 2.305 72 L HA 0.322 4.663 4.340 0.001 0.000 0.281 72 L C -0.528 176.124 176.870 -0.363 0.000 1.085 72 L CA -0.697 53.996 54.840 -0.245 0.000 0.813 72 L CB 0.401 42.434 42.059 -0.043 0.000 1.157 72 L HN 0.619 nan 8.230 nan 0.000 0.436 73 Y N 0.897 121.225 120.300 0.047 0.000 2.534 73 Y HA 0.575 5.126 4.550 0.001 0.000 0.329 73 Y C 0.709 176.628 175.900 0.032 0.000 1.154 73 Y CA -1.022 57.099 58.100 0.034 0.000 1.192 73 Y CB 1.389 39.868 38.460 0.032 0.000 1.275 73 Y HN 0.627 nan 8.280 nan 0.000 0.491 74 A N 0.900 123.847 122.820 0.211 0.000 2.520 74 A HA 0.356 4.677 4.320 0.001 0.000 0.235 74 A C -0.623 177.034 177.584 0.122 0.000 1.065 74 A CA -0.267 51.843 52.037 0.123 0.000 0.764 74 A CB -0.258 18.800 19.000 0.098 0.000 1.002 74 A HN 0.484 nan 8.150 nan 0.000 0.502 75 V N 3.421 123.390 119.914 0.092 0.000 2.394 75 V HA 0.216 4.337 4.120 0.001 0.000 0.282 75 V C 0.452 176.663 176.094 0.194 0.000 1.031 75 V CA -0.735 61.642 62.300 0.129 0.000 0.881 75 V CB 1.259 33.085 31.823 0.004 0.000 0.982 75 V HN 0.946 nan 8.190 nan 0.000 0.451 76 E N 2.818 123.160 120.200 0.237 0.000 2.404 76 E HA 0.057 4.408 4.350 0.001 0.000 0.261 76 E C 0.235 177.080 176.600 0.408 0.000 1.074 76 E CA -0.001 56.531 56.400 0.220 0.000 0.917 76 E CB 0.799 30.514 29.700 0.024 0.000 0.965 76 E HN 0.787 nan 8.360 nan 0.000 0.433 77 E N 3.598 123.957 120.200 0.266 0.000 2.366 77 E HA 0.079 4.430 4.350 0.001 0.000 0.266 77 E C -2.020 174.706 176.600 0.210 0.000 1.015 77 E CA -1.394 55.134 56.400 0.213 0.000 0.906 77 E CB 0.567 30.323 29.700 0.094 0.000 0.979 77 E HN 0.118 nan 8.360 nan 0.000 0.443 78 P HA 0.341 nan 4.420 nan 0.000 0.280 78 P C -2.631 174.632 177.300 -0.062 0.000 1.272 78 P CA -1.721 61.416 63.100 0.061 0.000 0.819 78 P CB 0.028 31.606 31.700 -0.203 0.000 1.122 79 P HA 0.051 nan 4.420 nan 0.000 0.268 79 P C 0.544 177.567 177.300 -0.461 0.000 1.208 79 P CA 0.175 63.075 63.100 -0.334 0.000 0.777 79 P CB 0.148 31.579 31.700 -0.450 0.000 0.875 80 S N -1.279 114.056 115.700 -0.608 0.000 2.666 80 S HA 0.213 4.684 4.470 0.001 0.000 0.239 80 S C 0.312 174.493 174.600 -0.698 0.000 1.031 80 S CA -0.193 57.714 58.200 -0.487 0.000 1.015 80 S CB 0.143 63.197 63.200 -0.244 0.000 0.981 80 S HN 0.314 nan 8.310 nan 0.000 0.547 81 E N 0.596 120.081 120.200 -1.192 0.000 2.314 81 E HA 0.456 4.807 4.350 0.001 0.000 0.272 81 E C -1.621 174.193 176.600 -1.309 0.000 0.884 81 E CA -0.391 55.460 56.400 -0.915 0.000 0.753 81 E CB 1.662 31.090 29.700 -0.454 0.000 1.213 81 E HN 0.374 nan 8.360 nan 0.000 0.432 82 W N 0.933 121.809 121.300 -0.707 0.000 3.031 82 W HA 0.231 4.891 4.660 0.001 0.000 0.337 82 W C 0.397 176.718 176.519 -0.330 0.000 1.187 82 W CA -0.509 56.485 57.345 -0.584 0.000 1.166 82 W CB 1.271 30.262 29.460 -0.780 0.000 1.437 82 W HN 0.438 nan 8.180 nan 0.000 0.551 83 D N 0.646 121.085 120.400 0.065 0.000 2.277 83 D HA -0.032 4.609 4.640 0.001 0.000 0.208 83 D C 0.740 177.126 176.300 0.144 0.000 0.962 83 D CA 1.318 55.368 54.000 0.083 0.000 0.865 83 D CB 0.548 41.394 40.800 0.077 0.000 0.939 83 D HN 0.231 nan 8.370 nan 0.000 0.510 84 S N -2.446 113.369 115.700 0.191 0.000 2.611 84 S HA 0.290 4.761 4.470 0.001 0.000 0.270 84 S C -2.636 172.120 174.600 0.260 0.000 1.131 84 S CA -1.058 57.272 58.200 0.217 0.000 0.826 84 S CB 1.854 65.138 63.200 0.139 0.000 1.095 84 S HN -0.349 nan 8.310 nan 0.000 0.461 85 P HA -0.119 nan 4.420 nan 0.000 0.216 85 P C 1.722 179.225 177.300 0.339 0.000 1.154 85 P CA 0.916 64.221 63.100 0.341 0.000 0.865 85 P CB -0.030 31.667 31.700 -0.006 0.000 0.789 86 L N -0.496 120.855 121.223 0.214 0.000 2.046 86 L HA -0.110 4.231 4.340 0.001 0.000 0.208 86 L C 2.164 179.155 176.870 0.202 0.000 1.077 86 L CA 2.165 57.120 54.840 0.192 0.000 0.747 86 L CB -1.545 40.582 42.059 0.114 0.000 0.896 86 L HN -0.108 nan 8.230 nan 0.000 0.432 87 A N -0.504 122.432 122.820 0.192 0.000 1.898 87 A HA -0.004 4.316 4.320 0.001 0.000 0.216 87 A C 2.469 180.204 177.584 0.252 0.000 1.181 87 A CA 1.575 53.753 52.037 0.234 0.000 0.620 87 A CB -1.133 18.025 19.000 0.263 0.000 0.819 87 A HN 0.579 nan 8.150 nan 0.000 0.442 88 A N -1.157 121.682 122.820 0.031 0.000 1.883 88 A HA -0.088 4.232 4.320 0.001 0.000 0.217 88 A C 2.001 179.460 177.584 -0.209 0.000 1.186 88 A CA 1.619 53.364 52.037 -0.487 0.000 0.624 88 A CB -0.757 17.840 19.000 -0.672 0.000 0.822 88 A HN 0.490 nan 8.150 nan 0.000 0.444 89 F N 0.056 120.028 119.950 0.036 0.000 2.259 89 F HA -0.056 4.472 4.527 0.001 0.000 0.298 89 F C 2.418 178.268 175.800 0.083 0.000 1.088 89 F CA 1.531 59.558 58.000 0.044 0.000 1.358 89 F CB -0.065 38.943 39.000 0.013 0.000 1.040 89 F HN 0.317 nan 8.300 nan 0.000 0.505 90 E N -0.956 119.381 120.200 0.227 0.000 2.110 90 E HA -0.221 4.129 4.350 0.001 0.000 0.193 90 E C 1.938 178.614 176.600 0.127 0.000 0.988 90 E CA 1.095 57.581 56.400 0.143 0.000 0.804 90 E CB -0.246 29.477 29.700 0.039 0.000 0.745 90 E HN 0.513 nan 8.360 nan 0.000 0.458 91 H N -0.096 119.068 119.070 0.156 0.000 2.428 91 H HA -0.044 4.513 4.556 0.001 0.000 0.296 91 H C 2.339 177.787 175.328 0.199 0.000 1.062 91 H CA 0.836 56.992 56.048 0.180 0.000 1.350 91 H CB 0.072 29.953 29.762 0.199 0.000 1.403 91 H HN 0.030 nan 8.280 nan 0.000 0.533 92 V N 0.957 121.007 119.914 0.226 0.000 2.255 92 V HA -0.322 3.799 4.120 0.001 0.000 0.247 92 V C 2.286 178.594 176.094 0.356 0.000 1.051 92 V CA 2.128 64.597 62.300 0.282 0.000 1.018 92 V CB -0.872 30.983 31.823 0.054 0.000 0.641 92 V HN 0.366 nan 8.190 nan 0.000 0.445 93 Y N 1.260 121.685 120.300 0.209 0.000 2.097 93 Y HA -0.291 4.260 4.550 0.001 0.000 0.282 93 Y C 2.563 178.559 175.900 0.160 0.000 1.152 93 Y CA 2.343 60.548 58.100 0.175 0.000 1.136 93 Y CB -0.271 38.266 38.460 0.127 0.000 0.975 93 Y HN 0.400 nan 8.280 nan 0.000 0.498 94 E N -1.541 118.779 120.200 0.200 0.000 2.110 94 E HA -0.281 4.069 4.350 0.001 0.000 0.193 94 E C 1.979 178.640 176.600 0.102 0.000 0.988 94 E CA 1.336 57.799 56.400 0.106 0.000 0.804 94 E CB -0.371 29.413 29.700 0.141 0.000 0.745 94 E HN 0.638 nan 8.360 nan 0.000 0.458 95 H N 1.156 120.307 119.070 0.135 0.000 2.357 95 H HA -0.065 4.491 4.556 0.002 0.000 0.301 95 H C 1.893 177.288 175.328 0.111 0.000 1.082 95 H CA 1.508 57.651 56.048 0.158 0.000 1.342 95 H CB 0.224 30.120 29.762 0.222 0.000 1.389 95 H HN 0.001 nan 8.280 nan 0.000 0.511 96 E N 0.081 120.286 120.200 0.007 0.000 2.150 96 E HA -0.104 4.247 4.350 0.001 0.000 0.193 96 E C 2.558 179.057 176.600 -0.168 0.000 0.985 96 E CA 0.948 57.306 56.400 -0.070 0.000 0.814 96 E CB -0.275 29.462 29.700 0.061 0.000 0.752 96 E HN 0.378 nan 8.360 nan 0.000 0.466 97 V N 2.547 122.310 119.914 -0.252 0.000 2.332 97 V HA -0.268 3.852 4.120 0.001 0.000 0.248 97 V C 1.971 177.987 176.094 -0.130 0.000 1.055 97 V CA 1.712 63.879 62.300 -0.223 0.000 1.038 97 V CB -0.534 31.134 31.823 -0.259 0.000 0.651 97 V HN 0.215 nan 8.190 nan 0.000 0.450 98 N N 0.203 118.829 118.700 -0.123 0.000 2.120 98 N HA -0.126 4.615 4.740 0.001 0.000 0.188 98 N C 1.777 177.224 175.510 -0.106 0.000 1.024 98 N CA 1.447 54.442 53.050 -0.091 0.000 0.852 98 N CB -0.544 37.910 38.487 -0.055 0.000 1.003 98 N HN 0.377 nan 8.380 nan 0.000 0.424 99 V N 1.077 120.881 119.914 -0.184 0.000 2.343 99 V HA -0.182 3.938 4.120 0.001 0.000 0.247 99 V C 2.163 178.242 176.094 -0.024 0.000 1.051 99 V CA 1.714 63.954 62.300 -0.100 0.000 1.036 99 V CB -1.010 30.757 31.823 -0.094 0.000 0.654 99 V HN 0.331 nan 8.190 nan 0.000 0.451 100 T N -0.581 113.951 114.554 -0.037 0.000 2.803 100 T HA -0.220 4.131 4.350 0.001 0.000 0.269 100 T C 1.938 176.655 174.700 0.028 0.000 1.052 100 T CA 1.467 63.566 62.100 -0.002 0.000 1.136 100 T CB -0.191 68.660 68.868 -0.029 0.000 0.864 100 T HN 0.462 nan 8.240 nan 0.000 0.467 101 K N 0.468 120.867 120.400 -0.002 0.000 2.103 101 K HA 0.072 4.393 4.320 0.001 0.000 0.204 101 K C 2.636 179.275 176.600 0.064 0.000 1.052 101 K CA 0.680 56.977 56.287 0.017 0.000 0.945 101 K CB -0.033 32.451 32.500 -0.027 0.000 0.722 101 K HN 0.201 nan 8.250 nan 0.000 0.443 102 R N 0.601 121.122 120.500 0.036 0.000 2.083 102 R HA -0.116 4.224 4.340 0.001 0.000 0.237 102 R C 2.204 178.534 176.300 0.051 0.000 1.137 102 R CA 1.270 57.395 56.100 0.040 0.000 0.951 102 R CB -0.289 30.028 30.300 0.028 0.000 0.851 102 R HN 0.131 nan 8.270 nan 0.000 0.434 103 I N -0.046 120.554 120.570 0.050 0.000 2.179 103 I HA -0.270 3.901 4.170 0.001 0.000 0.242 103 I C 2.288 178.436 176.117 0.053 0.000 1.088 103 I CA 1.675 62.995 61.300 0.035 0.000 1.357 103 I CB -1.237 36.789 38.000 0.043 0.000 1.051 103 I HN 0.273 nan 8.210 nan 0.000 0.409 104 H N 1.137 120.206 119.070 -0.001 0.000 2.353 104 H HA -0.201 4.356 4.556 0.001 0.000 0.298 104 H C 2.156 177.498 175.328 0.023 0.000 1.103 104 H CA 2.253 58.307 56.048 0.009 0.000 1.293 104 H CB 0.146 29.912 29.762 0.008 0.000 1.372 104 H HN 0.372 nan 8.280 nan 0.000 0.501 105 E N -0.172 120.122 120.200 0.158 0.000 2.152 105 E HA -0.101 4.249 4.350 0.001 0.000 0.192 105 E C 2.307 178.934 176.600 0.046 0.000 0.983 105 E CA 0.895 57.355 56.400 0.100 0.000 0.818 105 E CB 0.061 29.819 29.700 0.096 0.000 0.758 105 E HN 0.484 nan 8.360 nan 0.000 0.467 106 L N 0.317 121.559 121.223 0.033 0.000 2.046 106 L HA -0.176 4.165 4.340 0.001 0.000 0.208 106 L C 2.367 179.256 176.870 0.031 0.000 1.077 106 L CA 0.683 55.539 54.840 0.028 0.000 0.747 106 L CB -0.328 41.736 42.059 0.009 0.000 0.896 106 L HN 0.074 nan 8.230 nan 0.000 0.432 107 V N -0.186 119.723 119.914 -0.008 0.000 2.295 107 V HA -0.279 3.842 4.120 0.001 0.000 0.246 107 V C 2.360 178.504 176.094 0.083 0.000 1.049 107 V CA 1.813 64.119 62.300 0.009 0.000 1.024 107 V CB -0.469 31.291 31.823 -0.104 0.000 0.648 107 V HN 0.451 nan 8.190 nan 0.000 0.447 108 E N -0.517 119.680 120.200 -0.004 0.000 2.118 108 E HA -0.289 4.061 4.350 0.001 0.000 0.195 108 E C 2.148 178.785 176.600 0.062 0.000 0.992 108 E CA 1.726 58.139 56.400 0.022 0.000 0.804 108 E CB -0.215 29.487 29.700 0.004 0.000 0.741 108 E HN 0.575 nan 8.360 nan 0.000 0.458 109 M N 0.489 120.126 119.600 0.061 0.000 2.117 109 M HA -0.166 4.314 4.480 0.001 0.000 0.262 109 M C 2.285 178.636 176.300 0.086 0.000 1.065 109 M CA 1.705 57.043 55.300 0.064 0.000 1.114 109 M CB -0.040 32.593 32.600 0.056 0.000 1.361 109 M HN 0.128 nan 8.290 nan 0.000 0.408 110 A N 0.668 123.565 122.820 0.128 0.000 1.877 110 A HA -0.210 4.111 4.320 0.001 0.000 0.216 110 A C 2.046 179.742 177.584 0.186 0.000 1.186 110 A CA 2.076 54.224 52.037 0.184 0.000 0.620 110 A CB -0.718 18.448 19.000 0.277 0.000 0.822 110 A HN 0.643 nan 8.150 nan 0.000 0.443 111 M N -1.024 118.690 119.600 0.189 0.000 2.067 111 M HA -0.217 4.264 4.480 0.001 0.000 0.260 111 M C 2.526 178.871 176.300 0.075 0.000 1.069 111 M CA 1.960 57.322 55.300 0.104 0.000 1.117 111 M CB -0.517 32.115 32.600 0.054 0.000 1.334 111 M HN 0.583 nan 8.290 nan 0.000 0.407 112 Q N 1.375 121.212 119.800 0.062 0.000 2.112 112 Q HA -0.235 4.106 4.340 0.001 0.000 0.206 112 Q C 1.178 177.192 176.000 0.022 0.000 0.987 112 Q CA 1.882 57.708 55.803 0.039 0.000 0.858 112 Q CB -0.172 28.588 28.738 0.037 0.000 0.905 112 Q HN 0.629 nan 8.270 nan 0.000 0.420 113 E N 0.034 120.247 120.200 0.022 0.000 2.489 113 E HA 0.007 4.358 4.350 0.001 0.000 0.193 113 E C -0.275 176.282 176.600 -0.071 0.000 1.057 113 E CA -0.106 56.286 56.400 -0.012 0.000 0.866 113 E CB 0.195 29.896 29.700 0.002 0.000 0.916 113 E HN 0.270 nan 8.360 nan 0.000 0.500 114 K N 1.585 121.944 120.400 -0.068 0.000 3.077 114 K HA -0.177 4.144 4.320 0.001 0.000 0.264 114 K C -0.452 175.870 176.600 -0.464 0.000 1.008 114 K CA 0.601 56.723 56.287 -0.275 0.000 0.740 114 K CB -1.098 31.191 32.500 -0.351 0.000 1.273 114 K HN 0.103 nan 8.250 nan 0.000 0.477 115 D N 0.356 120.683 120.400 -0.123 0.000 2.522 115 D HA 0.103 4.743 4.640 0.001 0.000 0.218 115 D C 0.708 177.119 176.300 0.185 0.000 1.149 115 D CA -0.540 53.442 54.000 -0.031 0.000 0.981 115 D CB 0.043 40.881 40.800 0.064 0.000 1.041 115 D HN 0.002 nan 8.370 nan 0.000 0.518 116 F N 1.717 121.733 119.950 0.111 0.000 2.216 116 F HA -0.030 4.498 4.527 0.002 0.000 0.300 116 F C 2.423 178.357 175.800 0.224 0.000 1.085 116 F CA 0.667 58.750 58.000 0.139 0.000 1.326 116 F CB -1.167 37.876 39.000 0.071 0.000 1.027 116 F HN 0.430 nan 8.300 nan 0.000 0.497 117 A N -0.274 122.771 122.820 0.374 0.000 1.873 117 A HA -0.150 4.171 4.320 0.001 0.000 0.215 117 A C 2.320 180.159 177.584 0.424 0.000 1.186 117 A CA 2.216 54.470 52.037 0.362 0.000 0.616 117 A CB -1.278 17.895 19.000 0.289 0.000 0.823 117 A HN 0.323 nan 8.150 nan 0.000 0.442 118 T N -1.440 113.364 114.554 0.417 0.000 2.746 118 T HA -0.174 4.177 4.350 0.001 0.000 0.267 118 T C 1.765 176.612 174.700 0.245 0.000 1.039 118 T CA 1.651 63.960 62.100 0.348 0.000 1.142 118 T CB -0.487 68.571 68.868 0.317 0.000 0.866 118 T HN 0.547 nan 8.240 nan 0.000 0.444 119 Y N 2.714 123.126 120.300 0.186 0.000 2.081 119 Y HA -0.298 4.253 4.550 0.001 0.000 0.280 119 Y C 2.444 178.415 175.900 0.118 0.000 1.163 119 Y CA 1.996 60.182 58.100 0.144 0.000 1.135 119 Y CB -0.592 37.976 38.460 0.179 0.000 0.970 119 Y HN 0.208 nan 8.280 nan 0.000 0.498 120 N N -0.328 118.536 118.700 0.274 0.000 2.084 120 N HA -0.265 4.476 4.740 0.001 0.000 0.190 120 N C 1.822 177.363 175.510 0.052 0.000 1.030 120 N CA 1.704 54.844 53.050 0.151 0.000 0.849 120 N CB -0.847 37.785 38.487 0.242 0.000 1.012 120 N HN 0.426 nan 8.380 nan 0.000 0.423 121 F N 1.111 121.002 119.950 -0.098 0.000 2.120 121 F HA -0.099 4.429 4.527 0.001 0.000 0.300 121 F C 1.795 177.545 175.800 -0.084 0.000 1.095 121 F CA 1.351 59.210 58.000 -0.236 0.000 1.249 121 F CB -0.408 38.071 39.000 -0.868 0.000 0.995 121 F HN 0.102 nan 8.300 nan 0.000 0.480 122 L N 0.040 121.169 121.223 -0.157 0.000 2.265 122 L HA -0.226 4.115 4.340 0.001 0.000 0.215 122 L C 2.463 179.272 176.870 -0.102 0.000 1.117 122 L CA 0.673 55.431 54.840 -0.135 0.000 0.782 122 L CB -0.780 41.195 42.059 -0.141 0.000 0.914 122 L HN 0.221 nan 8.230 nan 0.000 0.441 123 Q N -0.939 118.750 119.800 -0.185 0.000 2.181 123 Q HA -0.261 4.079 4.340 0.001 0.000 0.205 123 Q C 1.870 177.806 176.000 -0.107 0.000 0.980 123 Q CA 1.666 57.368 55.803 -0.167 0.000 0.862 123 Q CB -0.585 28.054 28.738 -0.164 0.000 0.905 123 Q HN 0.631 nan 8.270 nan 0.000 0.429 124 W N 0.636 121.759 121.300 -0.295 0.000 2.321 124 W HA -0.267 4.394 4.660 0.001 0.000 0.306 124 W C 1.516 177.767 176.519 -0.447 0.000 1.217 124 W CA 1.622 58.728 57.345 -0.399 0.000 1.257 124 W CB -0.329 28.784 29.460 -0.579 0.000 1.145 124 W HN 0.155 nan 8.180 nan 0.000 0.509 125 Y N -0.977 119.256 120.300 -0.112 0.000 2.286 125 Y HA -0.157 4.393 4.550 0.001 0.000 0.293 125 Y C 2.417 178.183 175.900 -0.224 0.000 1.124 125 Y CA 1.419 59.418 58.100 -0.168 0.000 1.178 125 Y CB -1.235 37.191 38.460 -0.056 0.000 1.010 125 Y HN -0.260 nan 8.280 nan 0.000 0.536 126 V N 0.111 119.991 119.914 -0.056 0.000 2.252 126 V HA -0.388 3.733 4.120 0.001 0.000 0.249 126 V C 2.536 178.532 176.094 -0.162 0.000 1.056 126 V CA 1.998 64.244 62.300 -0.090 0.000 1.022 126 V CB -1.384 30.382 31.823 -0.095 0.000 0.641 126 V HN 0.472 nan 8.190 nan 0.000 0.445 127 A N -0.165 122.499 122.820 -0.259 0.000 1.877 127 A HA -0.259 4.061 4.320 0.001 0.000 0.216 127 A C 2.204 179.557 177.584 -0.385 0.000 1.186 127 A CA 2.053 53.905 52.037 -0.308 0.000 0.620 127 A CB -0.583 18.197 19.000 -0.367 0.000 0.822 127 A HN 0.560 nan 8.150 nan 0.000 0.443 128 E N -0.209 119.617 120.200 -0.624 0.000 2.110 128 E HA -0.197 4.154 4.350 0.001 0.000 0.193 128 E C 2.130 178.552 176.600 -0.296 0.000 0.988 128 E CA 1.565 57.574 56.400 -0.652 0.000 0.804 128 E CB -0.226 28.775 29.700 -1.166 0.000 0.745 128 E HN 0.542 nan 8.360 nan 0.000 0.458 129 Q N -0.176 119.508 119.800 -0.194 0.000 2.119 129 Q HA -0.076 4.265 4.340 0.001 0.000 0.201 129 Q C 2.360 178.332 176.000 -0.047 0.000 0.972 129 Q CA 1.192 56.956 55.803 -0.064 0.000 0.847 129 Q CB -0.416 28.307 28.738 -0.024 0.000 0.903 129 Q HN 0.282 nan 8.270 nan 0.000 0.433 130 V N 1.353 121.222 119.914 -0.074 0.000 2.287 130 V HA -0.278 3.843 4.120 0.001 0.000 0.248 130 V C 2.351 178.433 176.094 -0.020 0.000 1.053 130 V CA 2.189 64.465 62.300 -0.041 0.000 1.027 130 V CB -0.506 31.280 31.823 -0.061 0.000 0.646 130 V HN 0.432 nan 8.190 nan 0.000 0.447 131 E N -0.163 120.001 120.200 -0.060 0.000 2.051 131 E HA -0.238 4.113 4.350 0.001 0.000 0.192 131 E C 2.255 178.877 176.600 0.037 0.000 0.991 131 E CA 1.503 57.885 56.400 -0.031 0.000 0.799 131 E CB -0.082 29.564 29.700 -0.090 0.000 0.748 131 E HN 0.693 nan 8.360 nan 0.000 0.449 132 E N 0.396 120.622 120.200 0.044 0.000 2.058 132 E HA -0.228 4.123 4.350 0.001 0.000 0.194 132 E C 2.133 178.836 176.600 0.171 0.000 0.997 132 E CA 1.226 57.702 56.400 0.126 0.000 0.801 132 E CB -0.111 29.673 29.700 0.140 0.000 0.746 132 E HN 0.372 nan 8.360 nan 0.000 0.450 133 E N 0.530 120.805 120.200 0.125 0.000 2.085 133 E HA -0.196 4.155 4.350 0.001 0.000 0.194 133 E C 2.099 178.861 176.600 0.272 0.000 0.994 133 E CA 0.924 57.431 56.400 0.179 0.000 0.801 133 E CB -0.121 29.633 29.700 0.090 0.000 0.743 133 E HN 0.221 nan 8.360 nan 0.000 0.453 134 A N 0.883 123.804 122.820 0.168 0.000 1.902 134 A HA -0.169 4.152 4.320 0.001 0.000 0.217 134 A C 2.340 180.002 177.584 0.130 0.000 1.181 134 A CA 1.655 53.770 52.037 0.130 0.000 0.623 134 A CB -0.363 18.680 19.000 0.072 0.000 0.818 134 A HN 0.121 nan 8.150 nan 0.000 0.443 135 S N -0.084 115.713 115.700 0.162 0.000 2.383 135 S HA 0.030 4.500 4.470 0.001 0.000 0.227 135 S C 2.276 176.996 174.600 0.200 0.000 1.026 135 S CA 1.045 59.360 58.200 0.192 0.000 0.981 135 S CB -0.403 62.968 63.200 0.285 0.000 0.818 135 S HN 0.780 nan 8.310 nan 0.000 0.472 136 A N 1.325 124.316 122.820 0.286 0.000 1.898 136 A HA 0.016 4.337 4.320 0.001 0.000 0.216 136 A C 2.099 179.787 177.584 0.174 0.000 1.181 136 A CA 1.145 53.366 52.037 0.307 0.000 0.620 136 A CB -0.637 18.627 19.000 0.439 0.000 0.819 136 A HN 0.407 nan 8.150 nan 0.000 0.442 137 L N 0.284 121.604 121.223 0.161 0.000 2.093 137 L HA -0.122 4.219 4.340 0.001 0.000 0.208 137 L C 1.909 178.731 176.870 -0.080 0.000 1.085 137 L CA 2.623 57.433 54.840 -0.051 0.000 0.755 137 L CB -0.563 41.442 42.059 -0.090 0.000 0.904 137 L HN 0.487 nan 8.230 nan 0.000 0.435 138 D N -0.614 119.759 120.400 -0.045 0.000 2.144 138 D HA -0.212 4.429 4.640 0.001 0.000 0.199 138 D C 2.106 178.315 176.300 -0.152 0.000 0.984 138 D CA 1.631 55.584 54.000 -0.078 0.000 0.834 138 D CB -0.115 40.657 40.800 -0.047 0.000 0.955 138 D HN 0.490 nan 8.370 nan 0.000 0.465 139 I N -0.479 119.946 120.570 -0.243 0.000 2.439 139 I HA -0.167 4.003 4.170 0.001 0.000 0.251 139 I C 2.300 178.203 176.117 -0.356 0.000 1.139 139 I CA 0.263 61.289 61.300 -0.457 0.000 1.438 139 I CB 0.030 37.445 38.000 -0.974 0.000 1.085 139 I HN -0.022 nan 8.210 nan 0.000 0.427 140 V N 0.816 120.603 119.914 -0.212 0.000 2.343 140 V HA -0.274 3.847 4.120 0.001 0.000 0.247 140 V C 2.317 178.351 176.094 -0.100 0.000 1.051 140 V CA 1.888 64.125 62.300 -0.105 0.000 1.036 140 V CB -0.583 31.197 31.823 -0.072 0.000 0.654 140 V HN 0.428 nan 8.190 nan 0.000 0.451 141 E N -0.213 119.919 120.200 -0.112 0.000 2.118 141 E HA -0.245 4.106 4.350 0.001 0.000 0.195 141 E C 2.313 178.869 176.600 -0.074 0.000 0.992 141 E CA 1.265 57.612 56.400 -0.087 0.000 0.804 141 E CB -0.136 29.515 29.700 -0.083 0.000 0.741 141 E HN 0.542 nan 8.360 nan 0.000 0.458 142 K N 0.323 120.666 120.400 -0.096 0.000 2.097 142 K HA -0.069 4.252 4.320 0.001 0.000 0.205 142 K C 2.132 178.703 176.600 -0.049 0.000 1.050 142 K CA 0.732 56.973 56.287 -0.076 0.000 0.938 142 K CB -0.002 32.434 32.500 -0.107 0.000 0.718 142 K HN 0.123 nan 8.250 nan 0.000 0.442 143 L N 0.490 121.677 121.223 -0.058 0.000 2.156 143 L HA -0.125 4.216 4.340 0.001 0.000 0.208 143 L C 2.395 179.268 176.870 0.004 0.000 1.095 143 L CA 0.948 55.784 54.840 -0.006 0.000 0.770 143 L CB -0.258 41.809 42.059 0.014 0.000 0.914 143 L HN 0.142 nan 8.230 nan 0.000 0.439 144 R N -0.494 119.998 120.500 -0.013 0.000 2.073 144 R HA -0.161 4.180 4.340 0.001 0.000 0.234 144 R C 2.177 178.472 176.300 -0.008 0.000 1.134 144 R CA 0.985 57.080 56.100 -0.009 0.000 0.952 144 R CB -0.551 29.735 30.300 -0.022 0.000 0.850 144 R HN 0.174 nan 8.270 nan 0.000 0.433 145 L N 1.508 122.722 121.223 -0.016 0.000 2.013 145 L HA -0.194 4.147 4.340 0.001 0.000 0.212 145 L C 2.161 179.028 176.870 -0.005 0.000 1.073 145 L CA 1.729 56.560 54.840 -0.014 0.000 0.753 145 L CB -0.784 41.263 42.059 -0.020 0.000 0.890 145 L HN 0.204 nan 8.230 nan 0.000 0.432 146 I N -1.164 119.408 120.570 0.004 0.000 2.286 146 I HA -0.168 4.003 4.170 0.001 0.000 0.248 146 I C 2.003 178.130 176.117 0.017 0.000 1.115 146 I CA 0.828 62.139 61.300 0.017 0.000 1.392 146 I CB -0.717 37.307 38.000 0.039 0.000 1.065 146 I HN 0.492 nan 8.210 nan 0.000 0.418 147 G N 1.022 109.832 108.800 0.017 0.000 2.660 147 G HA2 -0.409 3.551 3.960 0.001 0.000 0.321 147 G HA3 -0.409 3.551 3.960 0.001 0.000 0.321 147 G C 0.614 175.528 174.900 0.023 0.000 1.246 147 G CA 0.919 46.030 45.100 0.019 0.000 1.000 147 G HN 0.396 nan 8.290 nan 0.000 0.550 148 E N 1.223 121.435 120.200 0.019 0.000 2.465 148 E HA 0.262 4.613 4.350 0.001 0.000 0.195 148 E C 0.179 176.790 176.600 0.018 0.000 1.028 148 E CA 0.159 56.571 56.400 0.019 0.000 0.899 148 E CB 0.392 30.102 29.700 0.017 0.000 1.032 148 E HN 0.419 nan 8.360 nan 0.000 0.468 149 D N 0.662 121.073 120.400 0.018 0.000 2.346 149 D HA 0.051 4.692 4.640 0.001 0.000 0.260 149 D C 1.112 177.429 176.300 0.029 0.000 1.252 149 D CA 0.247 54.257 54.000 0.017 0.000 0.895 149 D CB 0.892 41.697 40.800 0.009 0.000 1.097 149 D HN 0.119 nan 8.370 nan 0.000 0.489 150 K N 3.719 124.135 120.400 0.027 0.000 2.076 150 K HA -0.100 4.221 4.320 0.001 0.000 0.204 150 K C 2.307 178.939 176.600 0.053 0.000 1.051 150 K CA 1.737 58.047 56.287 0.037 0.000 0.949 150 K CB -1.090 31.427 32.500 0.028 0.000 0.726 150 K HN 0.534 nan 8.250 nan 0.000 0.443 151 R N 0.645 121.171 120.500 0.042 0.000 2.159 151 R HA 0.259 4.600 4.340 0.001 0.000 0.237 151 R C 2.668 179.020 176.300 0.087 0.000 1.131 151 R CA 2.005 58.137 56.100 0.053 0.000 0.982 151 R CB -1.364 28.947 30.300 0.018 0.000 0.868 151 R HN 0.780 nan 8.270 nan 0.000 0.453 152 A N 0.218 123.080 122.820 0.070 0.000 1.878 152 A HA 0.227 4.547 4.320 0.001 0.000 0.213 152 A C 2.337 180.017 177.584 0.160 0.000 1.192 152 A CA 1.183 53.276 52.037 0.093 0.000 0.619 152 A CB -0.296 18.729 19.000 0.042 0.000 0.837 152 A HN 0.462 nan 8.150 nan 0.000 0.446 153 L N 0.006 121.306 121.223 0.128 0.000 2.046 153 L HA -0.082 4.259 4.340 0.001 0.000 0.208 153 L C 2.188 179.182 176.870 0.207 0.000 1.077 153 L CA 1.645 56.581 54.840 0.160 0.000 0.747 153 L CB -0.351 41.760 42.059 0.087 0.000 0.896 153 L HN 0.387 nan 8.230 nan 0.000 0.432 154 L N -1.920 119.398 121.223 0.158 0.000 2.156 154 L HA -0.181 4.160 4.340 0.001 0.000 0.208 154 L C 2.379 179.331 176.870 0.136 0.000 1.095 154 L CA 1.002 55.925 54.840 0.139 0.000 0.770 154 L CB -0.573 41.549 42.059 0.105 0.000 0.914 154 L HN 0.296 nan 8.230 nan 0.000 0.439 155 F N 0.503 120.470 119.950 0.028 0.000 2.146 155 F HA -0.237 4.290 4.527 0.001 0.000 0.298 155 F C 2.224 178.008 175.800 -0.027 0.000 1.096 155 F CA 1.277 59.277 58.000 -0.001 0.000 1.275 155 F CB -0.054 38.941 39.000 -0.008 0.000 1.008 155 F HN -0.072 nan 8.300 nan 0.000 0.480 156 L N 0.910 122.179 121.223 0.077 0.000 2.017 156 L HA -0.203 4.138 4.340 0.001 0.000 0.208 156 L C 2.001 178.697 176.870 -0.289 0.000 1.073 156 L CA 2.421 57.191 54.840 -0.117 0.000 0.745 156 L CB -1.408 40.634 42.059 -0.028 0.000 0.894 156 L HN 0.289 nan 8.230 nan 0.000 0.432 157 D N -0.773 119.583 120.400 -0.074 0.000 2.133 157 D HA -0.272 4.369 4.640 0.001 0.000 0.192 157 D C 2.166 178.362 176.300 -0.172 0.000 1.001 157 D CA 1.450 55.409 54.000 -0.067 0.000 0.844 157 D CB -0.039 40.881 40.800 0.201 0.000 0.944 157 D HN 0.076 nan 8.370 nan 0.000 0.447 158 K N 0.390 120.678 120.400 -0.186 0.000 2.057 158 K HA -0.147 4.174 4.320 0.001 0.000 0.207 158 K C 2.101 178.538 176.600 -0.273 0.000 1.049 158 K CA 1.263 57.418 56.287 -0.219 0.000 0.931 158 K CB -0.229 32.109 32.500 -0.271 0.000 0.714 158 K HN 0.436 nan 8.250 nan 0.000 0.440 159 E N 0.176 120.147 120.200 -0.382 0.000 2.051 159 E HA -0.172 4.179 4.350 0.001 0.000 0.192 159 E C 1.931 178.403 176.600 -0.213 0.000 0.991 159 E CA 0.809 57.020 56.400 -0.316 0.000 0.799 159 E CB -0.080 29.413 29.700 -0.346 0.000 0.748 159 E HN 0.036 nan 8.360 nan 0.000 0.449 160 L N 1.218 122.280 121.223 -0.269 0.000 2.191 160 L HA -0.153 4.188 4.340 0.001 0.000 0.212 160 L C 2.527 179.350 176.870 -0.078 0.000 1.103 160 L CA 1.745 56.474 54.840 -0.186 0.000 0.769 160 L CB -1.038 40.754 42.059 -0.445 0.000 0.908 160 L HN 0.130 nan 8.230 nan 0.000 0.438 161 S N -1.552 114.084 115.700 -0.106 0.000 2.507 161 S HA -0.099 4.372 4.470 0.001 0.000 0.235 161 S C 1.807 176.385 174.600 -0.036 0.000 0.988 161 S CA 0.668 58.838 58.200 -0.050 0.000 0.944 161 S CB -0.462 62.706 63.200 -0.052 0.000 0.762 161 S HN 0.476 nan 8.310 nan 0.000 0.526 162 L N 0.268 121.459 121.223 -0.052 0.000 2.446 162 L HA 0.231 4.572 4.340 0.001 0.000 0.219 162 L C 1.696 178.554 176.870 -0.019 0.000 1.116 162 L CA -0.043 54.773 54.840 -0.039 0.000 0.844 162 L CB -0.310 41.714 42.059 -0.058 0.000 0.970 162 L HN 0.264 nan 8.230 nan 0.000 0.457 163 R N 2.043 122.539 120.500 -0.007 0.000 2.640 163 R HA 0.026 4.367 4.340 0.001 0.000 0.270 163 R C -0.454 175.843 176.300 -0.006 0.000 1.024 163 R CA 0.419 56.514 56.100 -0.009 0.000 1.085 163 R CB 0.468 30.757 30.300 -0.018 0.000 0.963 163 R HN 0.282 nan 8.270 nan 0.000 0.426 164 Q N 3.169 122.967 119.800 -0.003 0.000 2.484 164 Q HA 0.350 4.691 4.340 0.001 0.000 0.285 164 Q C -1.087 174.959 176.000 0.077 0.000 1.097 164 Q CA -0.876 54.947 55.803 0.033 0.000 0.802 164 Q CB 1.707 30.458 28.738 0.021 0.000 1.444 164 Q HN 0.520 nan 8.270 nan 0.000 0.429 165 F N 0.000 119.919 119.950 -0.051 0.000 2.286 165 F HA 0.000 4.528 4.527 0.001 0.000 0.279 165 F CA 0.000 57.968 58.000 -0.053 0.000 1.383 165 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 165 F HN 0.000 nan 8.300 nan 0.000 0.574