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 3phw_1_A DATA FIRST_RESID 3 DATA SEQUENCE FLRSLDWTQV IAGQYVSNPR FNISDYFEIV RQPGDGNCFY HSIAELTMPN DATA SEQUENCE KTDHSYHYIK RLTESAARKY YQEEPEARLV GLSLEDYLKR MLSDNEWGST DATA SEQUENCE LEASMLAKEM GITIIIWTVX XXXEVEAGIK FGDGDVFTAV NLLHSGQTHF DATA SEQUENCE DALRILPQFE 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.643 175.800 -0.262 0.000 0.967 3 F CA 0.000 57.913 58.000 -0.145 0.000 1.383 3 F CB 0.000 38.862 39.000 -0.230 0.000 1.145 4 L N 1.873 122.890 121.223 -0.344 0.000 2.275 4 L HA -0.039 4.301 4.340 -0.001 0.000 0.215 4 L C 2.147 178.868 176.870 -0.247 0.000 1.119 4 L CA 0.907 55.441 54.840 -0.510 0.000 0.790 4 L CB -0.472 41.338 42.059 -0.415 0.000 0.919 4 L HN 0.146 nan 8.230 nan 0.000 0.443 5 R N -0.421 120.108 120.500 0.048 0.000 2.236 5 R HA -0.018 4.322 4.340 -0.001 0.000 0.208 5 R C 2.261 178.533 176.300 -0.047 0.000 1.036 5 R CA 1.197 57.381 56.100 0.139 0.000 1.001 5 R CB -0.339 30.050 30.300 0.148 0.000 0.896 5 R HN 0.420 nan 8.270 nan 0.000 0.464 6 S N 0.223 115.791 115.700 -0.220 0.000 2.603 6 S HA 0.093 4.563 4.470 -0.001 0.000 0.220 6 S C 0.978 175.393 174.600 -0.308 0.000 0.967 6 S CA -0.239 57.819 58.200 -0.237 0.000 0.920 6 S CB -0.302 62.741 63.200 -0.262 0.000 0.773 6 S HN 0.103 nan 8.310 nan 0.000 0.529 7 L N 2.503 123.502 121.223 -0.373 0.000 2.540 7 L HA 0.191 4.530 4.340 -0.001 0.000 0.276 7 L C 0.194 176.840 176.870 -0.373 0.000 1.212 7 L CA -0.018 54.544 54.840 -0.465 0.000 0.893 7 L CB 0.086 41.855 42.059 -0.483 0.000 1.138 7 L HN 0.209 nan 8.230 nan 0.000 0.491 8 D N 3.505 123.655 120.400 -0.417 0.000 2.473 8 D HA 0.215 4.854 4.640 -0.001 0.000 0.226 8 D C -1.116 175.013 176.300 -0.284 0.000 1.089 8 D CA -0.325 53.531 54.000 -0.240 0.000 0.883 8 D CB 0.301 41.015 40.800 -0.143 0.000 1.029 8 D HN 0.140 nan 8.370 nan 0.000 0.517 9 W N 2.753 124.049 121.300 -0.007 0.000 2.338 9 W HA 0.336 4.995 4.660 -0.002 0.000 0.307 9 W C 0.436 177.015 176.519 0.099 0.000 1.167 9 W CA -0.745 56.619 57.345 0.033 0.000 1.208 9 W CB 1.436 30.879 29.460 -0.028 0.000 1.228 9 W HN 0.100 nan 8.180 nan 0.000 0.499 10 T N 3.441 118.182 114.554 0.310 0.000 2.749 10 T HA 0.130 4.479 4.350 -0.001 0.000 0.287 10 T C -0.273 174.512 174.700 0.142 0.000 0.970 10 T CA -0.633 61.578 62.100 0.185 0.000 0.980 10 T CB 0.913 69.829 68.868 0.080 0.000 0.924 10 T HN 0.285 nan 8.240 nan 0.000 0.456 11 Q N 3.158 122.974 119.800 0.026 0.000 2.286 11 Q HA 0.237 4.577 4.340 -0.001 0.000 0.267 11 Q C 0.802 176.682 176.000 -0.201 0.000 1.028 11 Q CA -0.131 55.484 55.803 -0.312 0.000 0.901 11 Q CB 0.516 29.056 28.738 -0.329 0.000 1.183 11 Q HN 0.587 nan 8.270 nan 0.000 0.392 12 V N 2.683 122.460 119.914 -0.229 0.000 2.788 12 V HA 0.431 4.550 4.120 -0.001 0.000 0.241 12 V C 0.705 176.713 176.094 -0.143 0.000 1.083 12 V CA 0.381 62.598 62.300 -0.138 0.000 1.103 12 V CB -0.114 31.649 31.823 -0.100 0.000 0.800 12 V HN 0.728 nan 8.190 nan 0.000 0.476 13 I N -0.083 120.372 120.570 -0.192 0.000 3.004 13 I HA 0.726 4.896 4.170 -0.001 0.000 0.305 13 I C -0.016 175.987 176.117 -0.189 0.000 1.312 13 I CA -0.818 60.393 61.300 -0.149 0.000 0.992 13 I CB 1.962 39.902 38.000 -0.100 0.000 1.282 13 I HN 0.237 nan 8.210 nan 0.000 0.449 14 A N 4.013 126.750 122.820 -0.138 0.000 2.581 14 A HA 0.350 4.669 4.320 -0.001 0.000 0.257 14 A C 1.270 178.773 177.584 -0.135 0.000 1.022 14 A CA 1.227 53.186 52.037 -0.130 0.000 0.812 14 A CB -1.172 17.780 19.000 -0.080 0.000 0.918 14 A HN 1.945 nan 8.150 nan 0.000 0.516 15 G N 1.776 110.473 108.800 -0.172 0.000 2.179 15 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.260 15 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.260 15 G C 0.029 174.873 174.900 -0.093 0.000 0.977 15 G CA 0.705 45.758 45.100 -0.079 0.000 0.641 15 G HN 1.082 nan 8.290 nan 0.000 0.533 16 Q N -0.623 118.988 119.800 -0.315 0.000 2.321 16 Q HA 0.662 5.001 4.340 -0.001 0.000 0.270 16 Q C -1.140 174.588 176.000 -0.454 0.000 1.032 16 Q CA -0.712 54.899 55.803 -0.320 0.000 0.784 16 Q CB 1.724 30.309 28.738 -0.255 0.000 1.264 16 Q HN 0.441 nan 8.270 nan 0.000 0.448 17 Y N -0.008 120.114 120.300 -0.297 0.000 2.524 17 Y HA 0.688 5.238 4.550 -0.000 0.000 0.344 17 Y C -0.159 175.745 175.900 0.007 0.000 1.012 17 Y CA -1.283 56.753 58.100 -0.107 0.000 1.068 17 Y CB 1.735 40.136 38.460 -0.098 0.000 1.249 17 Y HN 0.263 nan 8.280 nan 0.000 0.468 18 V N 1.716 121.808 119.914 0.296 0.000 2.680 18 V HA 0.672 4.791 4.120 -0.001 0.000 0.309 18 V C -0.603 175.610 176.094 0.199 0.000 1.052 18 V CA -0.774 61.665 62.300 0.231 0.000 0.908 18 V CB 1.878 33.739 31.823 0.064 0.000 1.001 18 V HN 0.854 nan 8.190 nan 0.000 0.431 19 S N 2.233 117.899 115.700 -0.057 0.000 2.570 19 S HA 0.589 5.058 4.470 -0.001 0.000 0.286 19 S C -0.821 173.685 174.600 -0.156 0.000 1.099 19 S CA -0.859 57.110 58.200 -0.385 0.000 0.913 19 S CB 2.046 64.449 63.200 -1.328 0.000 1.085 19 S HN 0.633 nan 8.310 nan 0.000 0.480 20 N N 2.490 121.124 118.700 -0.110 0.000 2.696 20 N HA 0.317 5.057 4.740 -0.001 0.000 0.308 20 N C -2.647 172.886 175.510 0.038 0.000 1.915 20 N CA -0.666 52.385 53.050 0.002 0.000 0.906 20 N CB 1.051 39.540 38.487 0.004 0.000 1.284 20 N HN 0.604 nan 8.380 nan 0.000 0.488 21 P HA 0.295 nan 4.420 nan 0.000 0.276 21 P C -0.487 176.989 177.300 0.293 0.000 1.252 21 P CA -0.275 62.941 63.100 0.193 0.000 0.802 21 P CB 1.538 33.370 31.700 0.221 0.000 1.035 22 R N 1.245 121.945 120.500 0.333 0.000 2.337 22 R HA 0.625 4.964 4.340 -0.001 0.000 0.319 22 R C -0.572 175.895 176.300 0.278 0.000 0.954 22 R CA -0.436 55.791 56.100 0.211 0.000 0.840 22 R CB 0.796 31.160 30.300 0.107 0.000 1.164 22 R HN 0.588 nan 8.270 nan 0.000 0.472 23 F N -1.314 118.609 119.950 -0.045 0.000 2.741 23 F HA 0.397 4.923 4.527 -0.001 0.000 0.311 23 F C -1.427 174.343 175.800 -0.051 0.000 1.149 23 F CA -1.475 56.454 58.000 -0.118 0.000 0.930 23 F CB 1.328 40.181 39.000 -0.245 0.000 1.312 23 F HN 0.179 nan 8.300 nan 0.000 0.450 24 N N 2.712 121.424 118.700 0.020 0.000 2.411 24 N HA 0.247 4.986 4.740 -0.001 0.000 0.259 24 N C 1.064 176.608 175.510 0.057 0.000 1.103 24 N CA -0.626 52.394 53.050 -0.050 0.000 0.954 24 N CB 0.988 39.472 38.487 -0.005 0.000 1.085 24 N HN 0.488 nan 8.380 nan 0.000 0.485 25 I N 1.366 121.852 120.570 -0.140 0.000 2.113 25 I HA -0.351 3.819 4.170 -0.001 0.000 0.242 25 I C 2.376 178.653 176.117 0.267 0.000 1.057 25 I CA 1.712 63.060 61.300 0.080 0.000 1.314 25 I CB -1.371 36.599 38.000 -0.051 0.000 1.022 25 I HN 0.598 nan 8.210 nan 0.000 0.408 26 S N -0.007 115.764 115.700 0.118 0.000 2.469 26 S HA -0.157 4.312 4.470 -0.001 0.000 0.238 26 S C 1.431 176.058 174.600 0.045 0.000 0.998 26 S CA 1.118 59.375 58.200 0.096 0.000 0.957 26 S CB -0.396 62.828 63.200 0.040 0.000 0.764 26 S HN 0.378 nan 8.310 nan 0.000 0.514 27 D N 0.332 120.729 120.400 -0.005 0.000 2.269 27 D HA 0.056 4.696 4.640 -0.001 0.000 0.208 27 D C 0.753 176.689 176.300 -0.607 0.000 0.963 27 D CA 0.993 54.828 54.000 -0.275 0.000 0.864 27 D CB -0.114 40.451 40.800 -0.392 0.000 0.936 27 D HN 0.645 nan 8.370 nan 0.000 0.505 28 Y N -2.150 118.045 120.300 -0.174 0.000 2.423 28 Y HA 0.287 4.837 4.550 -0.001 0.000 0.257 28 Y C -0.029 175.542 175.900 -0.548 0.000 1.087 28 Y CA -0.331 57.413 58.100 -0.593 0.000 1.258 28 Y CB 0.691 38.632 38.460 -0.866 0.000 1.237 28 Y HN -0.244 nan 8.280 nan 0.000 0.517 29 F N 0.461 120.492 119.950 0.134 0.000 2.576 29 F HA 0.354 4.880 4.527 -0.001 0.000 0.313 29 F C -0.058 175.802 175.800 0.099 0.000 1.078 29 F CA -1.607 56.468 58.000 0.124 0.000 0.921 29 F CB 1.447 40.512 39.000 0.108 0.000 1.232 29 F HN -0.288 nan 8.300 nan 0.000 0.459 30 E N 2.914 123.293 120.200 0.298 0.000 2.249 30 E HA 0.435 4.785 4.350 -0.001 0.000 0.280 30 E C -1.152 175.564 176.600 0.193 0.000 1.016 30 E CA -0.365 56.153 56.400 0.196 0.000 0.830 30 E CB 0.920 30.710 29.700 0.150 0.000 1.081 30 E HN 0.573 nan 8.360 nan 0.000 0.395 31 I N 4.542 125.192 120.570 0.134 0.000 2.315 31 I HA 0.143 4.313 4.170 -0.001 0.000 0.291 31 I C -0.519 175.648 176.117 0.083 0.000 1.006 31 I CA -0.883 60.478 61.300 0.101 0.000 1.265 31 I CB 1.581 39.626 38.000 0.075 0.000 1.387 31 I HN 0.294 nan 8.210 nan 0.000 0.475 32 V N 7.049 127.012 119.914 0.081 0.000 2.288 32 V HA 0.284 4.404 4.120 -0.001 0.000 0.266 32 V C 0.497 176.627 176.094 0.060 0.000 1.048 32 V CA -0.856 61.484 62.300 0.066 0.000 0.842 32 V CB 0.312 32.176 31.823 0.067 0.000 1.064 32 V HN 0.608 nan 8.190 nan 0.000 0.472 33 R N 3.657 124.190 120.500 0.054 0.000 2.585 33 R HA 0.234 4.574 4.340 -0.001 0.000 0.275 33 R C -0.060 176.269 176.300 0.048 0.000 1.018 33 R CA 0.018 56.157 56.100 0.066 0.000 1.072 33 R CB 0.421 30.747 30.300 0.044 0.000 0.953 33 R HN 0.592 nan 8.270 nan 0.000 0.419 34 Q N 2.247 122.093 119.800 0.077 0.000 2.301 34 Q HA 0.458 4.797 4.340 -0.001 0.000 0.267 34 Q C -2.166 173.834 176.000 0.001 0.000 1.035 34 Q CA -2.354 53.444 55.803 -0.007 0.000 0.856 34 Q CB 1.061 29.792 28.738 -0.011 0.000 1.337 34 Q HN 0.275 nan 8.270 nan 0.000 0.450 35 P HA -0.021 nan 4.420 nan 0.000 0.265 35 P C 0.425 177.753 177.300 0.046 0.000 1.187 35 P CA 0.334 63.353 63.100 -0.134 0.000 0.766 35 P CB 0.378 31.860 31.700 -0.364 0.000 0.820 36 G N 1.558 110.403 108.800 0.075 0.000 3.374 36 G HA2 0.055 4.015 3.960 -0.001 0.000 0.252 36 G HA3 0.055 4.015 3.960 -0.001 0.000 0.252 36 G C 0.003 174.977 174.900 0.122 0.000 1.326 36 G CA -0.278 44.900 45.100 0.129 0.000 1.133 36 G HN 0.524 nan 8.290 nan 0.000 0.528 37 D N -1.150 119.317 120.400 0.113 0.000 2.511 37 D HA 0.374 5.013 4.640 -0.001 0.000 0.276 37 D C 1.581 177.991 176.300 0.184 0.000 1.220 37 D CA -0.264 53.818 54.000 0.137 0.000 1.077 37 D CB 0.177 41.042 40.800 0.110 0.000 1.126 37 D HN -0.120 nan 8.370 nan 0.000 0.583 38 G N -1.787 107.147 108.800 0.224 0.000 2.920 38 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.208 38 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.208 38 G C 0.325 175.370 174.900 0.242 0.000 1.159 38 G CA -0.166 45.144 45.100 0.349 0.000 0.784 38 G HN 0.548 nan 8.290 nan 0.000 0.535 39 N N -0.410 118.345 118.700 0.091 0.000 2.204 39 N HA 0.056 4.796 4.740 -0.001 0.000 0.219 39 N C 1.974 177.495 175.510 0.018 0.000 1.151 39 N CA 0.198 53.216 53.050 -0.053 0.000 0.867 39 N CB 0.207 38.218 38.487 -0.792 0.000 1.043 39 N HN 0.387 nan 8.380 nan 0.000 0.516 40 C N -0.414 118.959 119.300 0.120 0.000 2.396 40 C HA -0.165 4.294 4.460 -0.001 0.000 0.277 40 C C 2.269 177.255 174.990 -0.008 0.000 1.231 40 C CA 0.189 59.251 59.018 0.074 0.000 1.775 40 C CB -1.650 25.970 27.740 -0.200 0.000 2.036 40 C HN 0.435 nan 8.230 nan 0.000 0.484 41 F N 1.636 121.423 119.950 -0.273 0.000 2.102 41 F HA -0.064 4.462 4.527 -0.001 0.000 0.298 41 F C 2.339 177.814 175.800 -0.541 0.000 1.105 41 F CA 1.797 59.401 58.000 -0.660 0.000 1.239 41 F CB -0.639 37.712 39.000 -1.082 0.000 0.991 41 F HN 0.253 nan 8.300 nan 0.000 0.474 42 Y N -1.045 119.159 120.300 -0.159 0.000 2.314 42 Y HA -0.164 4.386 4.550 -0.001 0.000 0.293 42 Y C 2.743 178.535 175.900 -0.180 0.000 1.129 42 Y CA 1.324 59.306 58.100 -0.198 0.000 1.201 42 Y CB -0.817 37.632 38.460 -0.018 0.000 0.999 42 Y HN 0.118 nan 8.280 nan 0.000 0.541 43 H N -0.657 118.421 119.070 0.012 0.000 2.353 43 H HA -0.131 4.424 4.556 -0.001 0.000 0.300 43 H C 2.327 177.623 175.328 -0.055 0.000 1.090 43 H CA 1.659 57.707 56.048 0.000 0.000 1.327 43 H CB -0.331 29.397 29.762 -0.057 0.000 1.383 43 H HN 0.267 nan 8.280 nan 0.000 0.508 44 S N 0.729 116.411 115.700 -0.030 0.000 2.348 44 S HA -0.098 4.372 4.470 -0.001 0.000 0.221 44 S C 2.358 176.869 174.600 -0.149 0.000 1.033 44 S CA 0.751 58.893 58.200 -0.097 0.000 1.010 44 S CB -0.106 63.001 63.200 -0.157 0.000 0.891 44 S HN 0.214 nan 8.310 nan 0.000 0.442 45 I N 2.214 122.596 120.570 -0.314 0.000 2.118 45 I HA -0.252 3.917 4.170 -0.001 0.000 0.241 45 I C 2.797 178.873 176.117 -0.068 0.000 1.070 45 I CA 1.641 62.792 61.300 -0.247 0.000 1.327 45 I CB -1.785 36.003 38.000 -0.355 0.000 1.034 45 I HN 0.254 nan 8.210 nan 0.000 0.405 46 A N 0.474 123.293 122.820 -0.002 0.000 1.892 46 A HA -0.297 4.022 4.320 -0.001 0.000 0.218 46 A C 2.277 179.906 177.584 0.075 0.000 1.188 46 A CA 2.251 54.335 52.037 0.080 0.000 0.631 46 A CB -0.789 18.297 19.000 0.143 0.000 0.822 46 A HN 0.478 nan 8.150 nan 0.000 0.447 47 E N -0.088 120.152 120.200 0.067 0.000 2.130 47 E HA -0.160 4.189 4.350 -0.001 0.000 0.196 47 E C 1.585 178.219 176.600 0.056 0.000 0.998 47 E CA 1.546 57.986 56.400 0.065 0.000 0.806 47 E CB -0.283 29.452 29.700 0.058 0.000 0.738 47 E HN 0.627 nan 8.360 nan 0.000 0.459 48 L N -0.666 120.581 121.223 0.040 0.000 2.585 48 L HA 0.150 4.489 4.340 -0.001 0.000 0.226 48 L C 1.737 178.637 176.870 0.050 0.000 1.113 48 L CA 0.975 55.844 54.840 0.048 0.000 0.876 48 L CB 0.151 42.234 42.059 0.040 0.000 1.072 48 L HN 0.249 nan 8.230 nan 0.000 0.468 49 T N -4.561 110.023 114.554 0.050 0.000 2.964 49 T HA 0.300 4.649 4.350 -0.001 0.000 0.249 49 T C 0.650 175.396 174.700 0.076 0.000 1.000 49 T CA -0.148 61.989 62.100 0.060 0.000 0.992 49 T CB 0.281 69.182 68.868 0.056 0.000 1.087 49 T HN -0.057 nan 8.240 nan 0.000 0.489 50 M N 2.608 122.256 119.600 0.080 0.000 2.227 50 M HA 0.507 4.986 4.480 -0.001 0.000 0.335 50 M C -2.817 173.519 176.300 0.060 0.000 1.053 50 M CA -2.231 53.116 55.300 0.078 0.000 0.973 50 M CB 1.807 34.468 32.600 0.101 0.000 1.623 50 M HN -0.112 nan 8.290 nan 0.000 0.434 51 P HA 0.106 nan 4.420 nan 0.000 0.272 51 P C -0.676 176.645 177.300 0.035 0.000 1.223 51 P CA -0.059 63.063 63.100 0.037 0.000 0.784 51 P CB 0.329 32.044 31.700 0.025 0.000 0.923 52 N N -0.870 117.852 118.700 0.036 0.000 2.714 52 N HA -0.190 4.549 4.740 -0.001 0.000 0.252 52 N C 0.125 175.664 175.510 0.048 0.000 1.014 52 N CA 0.961 54.033 53.050 0.037 0.000 0.735 52 N CB -0.773 37.730 38.487 0.027 0.000 0.924 52 N HN 0.529 nan 8.380 nan 0.000 0.540 53 K N 1.344 121.779 120.400 0.058 0.000 2.295 53 K HA 0.255 4.575 4.320 -0.001 0.000 0.270 53 K C 0.560 177.210 176.600 0.082 0.000 1.011 53 K CA 0.380 56.715 56.287 0.079 0.000 0.953 53 K CB 0.757 33.309 32.500 0.087 0.000 0.956 53 K HN 0.390 nan 8.250 nan 0.000 0.477 54 T N -0.635 113.984 114.554 0.107 0.000 2.804 54 T HA 0.238 4.588 4.350 -0.001 0.000 0.290 54 T C 0.290 175.068 174.700 0.130 0.000 1.099 54 T CA -0.730 61.427 62.100 0.095 0.000 1.011 54 T CB 0.868 69.795 68.868 0.098 0.000 1.291 54 T HN 0.405 nan 8.240 nan 0.000 0.523 55 D N -0.515 119.911 120.400 0.044 0.000 2.392 55 D HA 0.056 4.696 4.640 -0.001 0.000 0.228 55 D C 1.062 177.468 176.300 0.177 0.000 1.003 55 D CA 1.026 55.069 54.000 0.071 0.000 0.917 55 D CB -0.209 40.526 40.800 -0.109 0.000 0.890 55 D HN 0.706 nan 8.370 nan 0.000 0.532 56 H N -1.721 117.518 119.070 0.282 0.000 2.705 56 H HA 0.240 4.796 4.556 -0.001 0.000 0.269 56 H C 1.809 177.161 175.328 0.039 0.000 0.998 56 H CA 0.011 56.170 56.048 0.185 0.000 1.193 56 H CB 0.710 30.578 29.762 0.177 0.000 1.485 56 H HN -0.092 nan 8.280 nan 0.000 0.521 57 S N 0.641 116.468 115.700 0.213 0.000 2.419 57 S HA -0.214 4.255 4.470 -0.001 0.000 0.233 57 S C 1.712 176.370 174.600 0.097 0.000 1.016 57 S CA 1.239 59.529 58.200 0.148 0.000 0.974 57 S CB -0.357 62.939 63.200 0.160 0.000 0.786 57 S HN 0.672 nan 8.310 nan 0.000 0.492 58 Y N 0.896 121.189 120.300 -0.013 0.000 2.333 58 Y HA -0.115 4.435 4.550 -0.001 0.000 0.290 58 Y C 2.041 177.858 175.900 -0.138 0.000 1.144 58 Y CA 1.269 59.291 58.100 -0.130 0.000 1.228 58 Y CB -1.029 37.180 38.460 -0.418 0.000 0.985 58 Y HN 0.313 nan 8.280 nan 0.000 0.542 59 H N -0.781 117.878 119.070 -0.686 0.000 2.426 59 H HA -0.218 4.338 4.556 -0.001 0.000 0.298 59 H C 1.761 177.006 175.328 -0.139 0.000 1.107 59 H CA 2.048 57.819 56.048 -0.463 0.000 1.298 59 H CB -0.670 28.847 29.762 -0.409 0.000 1.377 59 H HN 0.550 nan 8.280 nan 0.000 0.519 60 Y N 1.283 121.553 120.300 -0.051 0.000 2.242 60 Y HA -0.141 4.408 4.550 -0.001 0.000 0.291 60 Y C 2.330 178.228 175.900 -0.004 0.000 1.137 60 Y CA 0.556 58.645 58.100 -0.018 0.000 1.181 60 Y CB -0.302 38.158 38.460 0.000 0.000 0.989 60 Y HN -0.005 nan 8.280 nan 0.000 0.527 61 I N 0.549 121.093 120.570 -0.045 0.000 2.286 61 I HA -0.286 3.883 4.170 -0.001 0.000 0.248 61 I C 2.082 178.156 176.117 -0.073 0.000 1.115 61 I CA 1.456 62.720 61.300 -0.060 0.000 1.392 61 I CB -1.202 36.875 38.000 0.129 0.000 1.065 61 I HN 0.250 nan 8.210 nan 0.000 0.418 62 K N 0.208 120.502 120.400 -0.177 0.000 2.148 62 K HA -0.157 4.162 4.320 -0.001 0.000 0.204 62 K C 2.214 178.719 176.600 -0.158 0.000 1.050 62 K CA 0.827 56.939 56.287 -0.291 0.000 0.942 62 K CB -0.127 32.112 32.500 -0.435 0.000 0.724 62 K HN 0.237 nan 8.250 nan 0.000 0.446 63 R N 1.402 121.815 120.500 -0.146 0.000 2.075 63 R HA -0.072 4.268 4.340 -0.001 0.000 0.232 63 R C 2.132 178.341 176.300 -0.150 0.000 1.126 63 R CA 1.008 57.035 56.100 -0.123 0.000 0.963 63 R CB -0.164 30.090 30.300 -0.076 0.000 0.858 63 R HN 0.111 nan 8.270 nan 0.000 0.435 64 L N -0.010 121.061 121.223 -0.254 0.000 2.141 64 L HA -0.106 4.234 4.340 -0.001 0.000 0.209 64 L C 2.281 179.125 176.870 -0.043 0.000 1.094 64 L CA 1.380 56.105 54.840 -0.192 0.000 0.763 64 L CB -0.442 41.449 42.059 -0.280 0.000 0.908 64 L HN 0.262 nan 8.230 nan 0.000 0.437 65 T N -0.869 113.684 114.554 -0.002 0.000 2.777 65 T HA -0.222 4.127 4.350 -0.001 0.000 0.266 65 T C 1.738 176.490 174.700 0.087 0.000 1.040 65 T CA 1.510 63.669 62.100 0.099 0.000 1.141 65 T CB -0.095 68.885 68.868 0.186 0.000 0.868 65 T HN 0.422 nan 8.240 nan 0.000 0.444 66 E N 0.994 121.204 120.200 0.017 0.000 2.038 66 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 66 E C 2.413 179.021 176.600 0.013 0.000 1.000 66 E CA 1.575 57.978 56.400 0.006 0.000 0.803 66 E CB -0.328 29.348 29.700 -0.041 0.000 0.750 66 E HN 0.373 nan 8.360 nan 0.000 0.448 67 S N -0.327 115.367 115.700 -0.010 0.000 2.387 67 S HA -0.205 4.265 4.470 -0.001 0.000 0.230 67 S C 1.998 176.590 174.600 -0.014 0.000 1.035 67 S CA 1.510 59.698 58.200 -0.020 0.000 1.014 67 S CB -0.423 62.760 63.200 -0.028 0.000 0.836 67 S HN 0.475 nan 8.310 nan 0.000 0.466 68 A N 1.345 124.198 122.820 0.054 0.000 1.873 68 A HA 0.250 4.570 4.320 -0.001 0.000 0.215 68 A C 2.524 180.190 177.584 0.137 0.000 1.186 68 A CA 1.816 53.945 52.037 0.154 0.000 0.616 68 A CB -1.493 17.658 19.000 0.253 0.000 0.823 68 A HN 0.800 nan 8.150 nan 0.000 0.442 69 A N -0.042 122.870 122.820 0.154 0.000 1.908 69 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 69 A C 2.208 179.846 177.584 0.090 0.000 1.181 69 A CA 1.617 53.762 52.037 0.179 0.000 0.627 69 A CB -0.543 18.590 19.000 0.221 0.000 0.818 69 A HN 0.554 nan 8.150 nan 0.000 0.445 70 R N -0.485 120.020 120.500 0.009 0.000 2.127 70 R HA -0.131 4.209 4.340 -0.001 0.000 0.238 70 R C 1.862 178.104 176.300 -0.096 0.000 1.134 70 R CA 1.698 57.779 56.100 -0.032 0.000 0.975 70 R CB -0.215 30.057 30.300 -0.047 0.000 0.865 70 R HN 0.531 nan 8.270 nan 0.000 0.447 71 K N -1.357 118.894 120.400 -0.247 0.000 2.308 71 K HA 0.019 4.338 4.320 -0.001 0.000 0.197 71 K C 0.710 177.055 176.600 -0.426 0.000 1.049 71 K CA 0.719 56.723 56.287 -0.471 0.000 0.991 71 K CB 0.478 32.454 32.500 -0.873 0.000 0.836 71 K HN 0.162 nan 8.250 nan 0.000 0.500 72 Y N -2.404 117.927 120.300 0.051 0.000 2.423 72 Y HA 0.082 4.631 4.550 -0.001 0.000 0.257 72 Y C 1.617 177.531 175.900 0.023 0.000 1.087 72 Y CA -1.098 57.018 58.100 0.028 0.000 1.258 72 Y CB -0.351 38.120 38.460 0.017 0.000 1.237 72 Y HN -0.001 nan 8.280 nan 0.000 0.517 73 Y N 1.748 122.075 120.300 0.045 0.000 2.128 73 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 73 Y C 2.134 177.998 175.900 -0.060 0.000 1.154 73 Y CA 1.967 60.032 58.100 -0.059 0.000 1.149 73 Y CB -0.034 38.351 38.460 -0.125 0.000 0.976 73 Y HN 0.004 nan 8.280 nan 0.000 0.505 74 Q N 0.251 120.055 119.800 0.008 0.000 2.226 74 Q HA -0.178 4.162 4.340 -0.001 0.000 0.204 74 Q C 1.669 177.597 176.000 -0.121 0.000 0.975 74 Q CA 1.813 57.568 55.803 -0.080 0.000 0.866 74 Q CB -0.178 28.576 28.738 0.028 0.000 0.915 74 Q HN 0.703 nan 8.270 nan 0.000 0.440 75 E N 0.276 120.437 120.200 -0.065 0.000 2.447 75 E HA 0.012 4.361 4.350 -0.001 0.000 0.195 75 E C -0.132 176.418 176.600 -0.084 0.000 1.028 75 E CA -0.146 56.225 56.400 -0.048 0.000 0.876 75 E CB 0.391 30.102 29.700 0.019 0.000 0.885 75 E HN 0.149 nan 8.360 nan 0.000 0.500 76 E N 1.617 121.733 120.200 -0.141 0.000 2.328 76 E HA -0.006 4.343 4.350 -0.001 0.000 0.265 76 E C -1.798 174.698 176.600 -0.173 0.000 1.057 76 E CA -1.557 54.752 56.400 -0.152 0.000 0.916 76 E CB 0.749 30.333 29.700 -0.193 0.000 0.993 76 E HN 0.036 nan 8.360 nan 0.000 0.446 77 P HA -0.170 nan 4.420 nan 0.000 0.218 77 P C 1.160 178.397 177.300 -0.105 0.000 1.148 77 P CA 1.102 64.145 63.100 -0.095 0.000 0.822 77 P CB 0.355 32.020 31.700 -0.060 0.000 0.784 78 E N -0.430 119.710 120.200 -0.101 0.000 2.347 78 E HA -0.069 4.280 4.350 -0.001 0.000 0.196 78 E C 1.866 178.384 176.600 -0.137 0.000 1.008 78 E CA 0.598 56.946 56.400 -0.087 0.000 0.852 78 E CB -0.471 29.197 29.700 -0.054 0.000 0.783 78 E HN 0.052 nan 8.360 nan 0.000 0.505 79 A N 0.955 123.621 122.820 -0.257 0.000 2.024 79 A HA -0.183 4.137 4.320 -0.001 0.000 0.220 79 A C 2.030 179.468 177.584 -0.244 0.000 1.164 79 A CA 1.264 53.057 52.037 -0.408 0.000 0.643 79 A CB -0.377 18.035 19.000 -0.981 0.000 0.806 79 A HN 0.174 nan 8.150 nan 0.000 0.451 80 R N -1.158 119.236 120.500 -0.178 0.000 2.193 80 R HA -0.049 4.291 4.340 -0.001 0.000 0.229 80 R C 1.463 177.731 176.300 -0.053 0.000 1.110 80 R CA 1.041 57.079 56.100 -0.103 0.000 0.988 80 R CB -0.330 29.920 30.300 -0.083 0.000 0.871 80 R HN 0.417 nan 8.270 nan 0.000 0.458 81 L N -0.732 120.464 121.223 -0.045 0.000 2.313 81 L HA -0.057 4.282 4.340 -0.001 0.000 0.214 81 L C 1.928 178.806 176.870 0.013 0.000 1.119 81 L CA 1.037 55.871 54.840 -0.011 0.000 0.809 81 L CB -0.068 41.989 42.059 -0.004 0.000 0.933 81 L HN -0.044 nan 8.230 nan 0.000 0.449 82 V N -0.557 119.366 119.914 0.016 0.000 2.302 82 V HA 0.065 4.185 4.120 -0.001 0.000 0.243 82 V C 2.147 178.290 176.094 0.081 0.000 1.036 82 V CA 1.568 63.916 62.300 0.080 0.000 1.020 82 V CB -0.941 30.973 31.823 0.150 0.000 0.657 82 V HN 0.572 nan 8.190 nan 0.000 0.453 83 G N -0.100 108.731 108.800 0.051 0.000 2.284 83 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.261 83 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.261 83 G C 0.297 175.258 174.900 0.102 0.000 0.997 83 G CA 0.552 45.682 45.100 0.050 0.000 0.621 83 G HN 0.431 nan 8.290 nan 0.000 0.534 84 L N 1.856 123.180 121.223 0.169 0.000 2.482 84 L HA 0.405 4.745 4.340 -0.001 0.000 0.273 84 L C 1.731 178.742 176.870 0.235 0.000 1.228 84 L CA 0.246 55.195 54.840 0.182 0.000 0.827 84 L CB 0.570 42.751 42.059 0.203 0.000 1.099 84 L HN 0.540 nan 8.230 nan 0.000 0.494 85 S N 1.237 117.029 115.700 0.154 0.000 2.608 85 S HA 0.043 4.513 4.470 -0.001 0.000 0.261 85 S C 0.851 175.515 174.600 0.106 0.000 1.314 85 S CA -0.605 57.686 58.200 0.151 0.000 0.992 85 S CB 0.819 64.066 63.200 0.079 0.000 0.935 85 S HN 0.559 nan 8.310 nan 0.000 0.564 86 L N 0.847 122.116 121.223 0.076 0.000 2.079 86 L HA -0.077 4.263 4.340 -0.001 0.000 0.210 86 L C 2.382 179.194 176.870 -0.096 0.000 1.081 86 L CA 1.972 56.734 54.840 -0.130 0.000 0.752 86 L CB -1.133 40.930 42.059 0.006 0.000 0.896 86 L HN 0.903 nan 8.230 nan 0.000 0.433 87 E N -0.706 119.476 120.200 -0.029 0.000 2.046 87 E HA -0.191 4.159 4.350 -0.001 0.000 0.190 87 E C 1.761 178.338 176.600 -0.038 0.000 0.982 87 E CA 1.309 57.690 56.400 -0.032 0.000 0.800 87 E CB -0.114 29.576 29.700 -0.016 0.000 0.756 87 E HN 0.552 nan 8.360 nan 0.000 0.449 88 D N -0.084 120.309 120.400 -0.011 0.000 2.178 88 D HA -0.161 4.479 4.640 -0.001 0.000 0.202 88 D C 1.599 177.887 176.300 -0.020 0.000 0.974 88 D CA 0.723 54.718 54.000 -0.008 0.000 0.841 88 D CB -0.227 40.586 40.800 0.022 0.000 0.953 88 D HN 0.213 nan 8.370 nan 0.000 0.478 89 Y N 1.146 121.357 120.300 -0.149 0.000 2.163 89 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 89 Y C 1.863 177.661 175.900 -0.170 0.000 1.136 89 Y CA 1.263 59.249 58.100 -0.190 0.000 1.147 89 Y CB -0.391 37.801 38.460 -0.447 0.000 0.987 89 Y HN -0.075 nan 8.280 nan 0.000 0.509 90 L N 0.338 121.352 121.223 -0.348 0.000 1.989 90 L HA -0.255 4.085 4.340 -0.001 0.000 0.211 90 L C 2.574 179.269 176.870 -0.292 0.000 1.071 90 L CA 2.000 56.622 54.840 -0.364 0.000 0.749 90 L CB -0.670 41.295 42.059 -0.156 0.000 0.890 90 L HN 0.153 nan 8.230 nan 0.000 0.431 91 K N 0.437 120.727 120.400 -0.184 0.000 2.074 91 K HA -0.246 4.074 4.320 -0.001 0.000 0.209 91 K C 2.205 178.719 176.600 -0.144 0.000 1.048 91 K CA 1.657 57.866 56.287 -0.129 0.000 0.926 91 K CB -0.210 32.241 32.500 -0.082 0.000 0.713 91 K HN 0.093 nan 8.250 nan 0.000 0.444 92 R N -0.653 119.737 120.500 -0.184 0.000 2.075 92 R HA -0.002 4.338 4.340 -0.001 0.000 0.226 92 R C 2.314 178.497 176.300 -0.195 0.000 1.114 92 R CA 1.249 57.257 56.100 -0.153 0.000 0.972 92 R CB -0.251 29.982 30.300 -0.111 0.000 0.869 92 R HN 0.263 nan 8.270 nan 0.000 0.437 93 M N 0.962 120.329 119.600 -0.389 0.000 2.080 93 M HA -0.175 4.305 4.480 -0.001 0.000 0.260 93 M C 1.766 177.951 176.300 -0.192 0.000 1.068 93 M CA 1.741 56.828 55.300 -0.356 0.000 1.109 93 M CB -0.364 31.810 32.600 -0.711 0.000 1.342 93 M HN 0.270 nan 8.290 nan 0.000 0.405 94 L N 0.120 121.223 121.223 -0.199 0.000 2.465 94 L HA -0.037 4.302 4.340 -0.001 0.000 0.224 94 L C 0.917 177.751 176.870 -0.061 0.000 1.145 94 L CA -0.358 54.406 54.840 -0.126 0.000 0.834 94 L CB -0.445 41.544 42.059 -0.116 0.000 0.944 94 L HN 0.142 nan 8.230 nan 0.000 0.451 95 S N 0.135 115.802 115.700 -0.056 0.000 2.563 95 S HA -0.065 4.405 4.470 -0.001 0.000 0.284 95 S C 0.219 174.841 174.600 0.037 0.000 1.331 95 S CA -0.426 57.767 58.200 -0.012 0.000 1.047 95 S CB 0.426 63.613 63.200 -0.021 0.000 0.859 95 S HN 0.146 nan 8.310 nan 0.000 0.514 96 D N 2.056 122.492 120.400 0.060 0.000 2.531 96 D HA -0.041 4.598 4.640 -0.001 0.000 0.239 96 D C 0.688 177.054 176.300 0.110 0.000 1.144 96 D CA 0.796 54.860 54.000 0.106 0.000 0.869 96 D CB -0.169 40.690 40.800 0.098 0.000 1.160 96 D HN 0.528 nan 8.370 nan 0.000 0.484 97 N N 1.215 120.001 118.700 0.143 0.000 2.782 97 N HA -0.255 4.485 4.740 -0.001 0.000 0.251 97 N C -0.468 175.171 175.510 0.215 0.000 1.101 97 N CA 0.722 53.870 53.050 0.164 0.000 0.764 97 N CB -0.744 37.832 38.487 0.148 0.000 1.122 97 N HN 0.581 nan 8.380 nan 0.000 0.561 98 E N -0.073 120.243 120.200 0.193 0.000 2.354 98 E HA 0.137 4.487 4.350 -0.001 0.000 0.269 98 E C -0.302 176.549 176.600 0.418 0.000 1.036 98 E CA -0.322 56.204 56.400 0.210 0.000 0.876 98 E CB 0.366 30.131 29.700 0.109 0.000 1.009 98 E HN 0.041 nan 8.360 nan 0.000 0.416 99 W N 3.108 124.471 121.300 0.105 0.000 2.253 99 W HA 0.380 5.040 4.660 -0.001 0.000 0.322 99 W C 0.931 177.465 176.519 0.025 0.000 1.342 99 W CA -0.527 56.877 57.345 0.098 0.000 1.218 99 W CB 0.385 29.900 29.460 0.091 0.000 1.205 99 W HN 0.601 nan 8.180 nan 0.000 0.551 100 G N 1.648 110.455 108.800 0.011 0.000 2.588 100 G HA2 0.586 4.545 3.960 -0.001 0.000 0.281 100 G HA3 0.586 4.545 3.960 -0.001 0.000 0.281 100 G C -0.428 174.044 174.900 -0.712 0.000 1.236 100 G CA 0.012 44.732 45.100 -0.633 0.000 0.969 100 G HN 0.631 nan 8.290 nan 0.000 0.504 101 S N -3.283 111.698 115.700 -1.199 0.000 2.669 101 S HA 0.348 4.818 4.470 -0.001 0.000 0.266 101 S C 1.062 175.276 174.600 -0.644 0.000 1.149 101 S CA 0.494 58.329 58.200 -0.608 0.000 0.842 101 S CB 0.621 63.711 63.200 -0.183 0.000 1.160 101 S HN 1.106 nan 8.310 nan 0.000 0.487 102 T N 0.117 114.493 114.554 -0.297 0.000 2.881 102 T HA -0.081 4.268 4.350 -0.001 0.000 0.270 102 T C 1.804 176.235 174.700 -0.449 0.000 1.068 102 T CA 1.491 63.391 62.100 -0.335 0.000 1.131 102 T CB -0.693 68.185 68.868 0.016 0.000 0.871 102 T HN 0.661 nan 8.240 nan 0.000 0.479 103 L N 1.754 122.817 121.223 -0.266 0.000 1.994 103 L HA -0.024 4.316 4.340 -0.001 0.000 0.208 103 L C 2.314 179.059 176.870 -0.208 0.000 1.071 103 L CA 1.889 56.613 54.840 -0.193 0.000 0.745 103 L CB -1.003 41.006 42.059 -0.084 0.000 0.892 103 L HN 0.079 nan 8.230 nan 0.000 0.431 104 E N 0.187 120.257 120.200 -0.218 0.000 2.077 104 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 104 E C 2.239 178.774 176.600 -0.108 0.000 0.989 104 E CA 1.469 57.814 56.400 -0.092 0.000 0.800 104 E CB -0.687 28.963 29.700 -0.083 0.000 0.746 104 E HN 0.626 nan 8.360 nan 0.000 0.452 105 A N 0.526 123.191 122.820 -0.258 0.000 1.892 105 A HA -0.293 4.026 4.320 -0.001 0.000 0.218 105 A C 2.344 179.626 177.584 -0.503 0.000 1.188 105 A CA 2.223 54.078 52.037 -0.304 0.000 0.631 105 A CB -1.094 17.573 19.000 -0.554 0.000 0.822 105 A HN 0.287 nan 8.150 nan 0.000 0.447 106 S N -0.842 114.408 115.700 -0.750 0.000 2.359 106 S HA -0.201 4.268 4.470 -0.001 0.000 0.224 106 S C 2.135 176.624 174.600 -0.184 0.000 1.035 106 S CA 1.977 59.940 58.200 -0.396 0.000 1.018 106 S CB -0.442 62.613 63.200 -0.242 0.000 0.876 106 S HN 0.536 nan 8.310 nan 0.000 0.448 107 M N 0.423 119.945 119.600 -0.129 0.000 2.132 107 M HA -0.000 4.479 4.480 -0.001 0.000 0.263 107 M C 2.235 178.536 176.300 0.002 0.000 1.065 107 M CA 1.238 56.522 55.300 -0.027 0.000 1.122 107 M CB -0.530 32.139 32.600 0.114 0.000 1.365 107 M HN 0.315 nan 8.290 nan 0.000 0.411 108 L N 0.093 121.323 121.223 0.011 0.000 2.046 108 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 108 L C 2.895 179.756 176.870 -0.015 0.000 1.077 108 L CA 1.168 56.022 54.840 0.024 0.000 0.747 108 L CB -0.870 41.211 42.059 0.036 0.000 0.896 108 L HN 0.314 nan 8.230 nan 0.000 0.432 109 A N 0.151 122.943 122.820 -0.047 0.000 1.917 109 A HA -0.272 4.048 4.320 -0.001 0.000 0.219 109 A C 2.329 179.879 177.584 -0.056 0.000 1.182 109 A CA 2.056 54.072 52.037 -0.035 0.000 0.633 109 A CB -0.387 18.614 19.000 0.002 0.000 0.819 109 A HN 0.367 nan 8.150 nan 0.000 0.448 110 K N -1.168 119.152 120.400 -0.135 0.000 2.062 110 K HA -0.112 4.208 4.320 -0.001 0.000 0.205 110 K C 2.156 178.734 176.600 -0.035 0.000 1.051 110 K CA 1.331 57.493 56.287 -0.207 0.000 0.941 110 K CB -0.080 32.032 32.500 -0.646 0.000 0.719 110 K HN 0.521 nan 8.250 nan 0.000 0.440 111 E N 1.167 121.410 120.200 0.071 0.000 2.072 111 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 111 E C 1.635 178.288 176.600 0.087 0.000 0.985 111 E CA 1.422 57.936 56.400 0.190 0.000 0.801 111 E CB 0.065 29.887 29.700 0.203 0.000 0.750 111 E HN 0.192 nan 8.360 nan 0.000 0.452 112 M N -1.073 118.553 119.600 0.043 0.000 2.556 112 M HA 0.232 4.712 4.480 -0.001 0.000 0.245 112 M C 1.064 177.382 176.300 0.030 0.000 1.128 112 M CA 0.612 55.931 55.300 0.031 0.000 1.069 112 M CB 0.533 33.142 32.600 0.016 0.000 1.469 112 M HN 0.256 nan 8.290 nan 0.000 0.494 113 G N 3.281 112.095 108.800 0.022 0.000 2.295 113 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.287 113 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.287 113 G C -0.029 174.876 174.900 0.008 0.000 1.055 113 G CA 0.609 45.718 45.100 0.015 0.000 0.922 113 G HN 0.656 nan 8.290 nan 0.000 0.503 114 I N -3.993 116.576 120.570 -0.000 0.000 3.170 114 I HA 0.887 5.056 4.170 -0.001 0.000 0.312 114 I C 0.040 176.148 176.117 -0.016 0.000 1.085 114 I CA -1.259 60.039 61.300 -0.003 0.000 0.999 114 I CB 2.084 40.085 38.000 0.002 0.000 1.233 114 I HN -0.046 nan 8.210 nan 0.000 0.467 115 T N 3.398 117.937 114.554 -0.026 0.000 2.824 115 T HA 0.642 4.991 4.350 -0.001 0.000 0.280 115 T C -0.268 174.414 174.700 -0.029 0.000 0.995 115 T CA -0.252 61.818 62.100 -0.049 0.000 1.009 115 T CB 1.177 69.976 68.868 -0.116 0.000 0.955 115 T HN 0.343 nan 8.240 nan 0.000 0.452 116 I N 3.522 124.095 120.570 0.005 0.000 2.465 116 I HA 0.502 4.672 4.170 -0.001 0.000 0.291 116 I C -0.591 175.541 176.117 0.025 0.000 1.014 116 I CA -0.824 60.493 61.300 0.028 0.000 1.093 116 I CB 1.742 39.771 38.000 0.049 0.000 1.267 116 I HN 0.419 nan 8.210 nan 0.000 0.431 117 I N 6.733 127.273 120.570 -0.050 0.000 2.433 117 I HA 0.461 4.630 4.170 -0.001 0.000 0.292 117 I C -0.564 175.436 176.117 -0.196 0.000 1.001 117 I CA -0.598 60.572 61.300 -0.217 0.000 1.119 117 I CB 2.240 40.053 38.000 -0.311 0.000 1.289 117 I HN 0.360 nan 8.210 nan 0.000 0.438 118 I N 5.132 125.570 120.570 -0.219 0.000 2.382 118 I HA 0.223 4.393 4.170 -0.001 0.000 0.285 118 I C -1.230 174.780 176.117 -0.177 0.000 1.007 118 I CA -0.389 60.889 61.300 -0.037 0.000 1.142 118 I CB 1.111 39.235 38.000 0.207 0.000 1.289 118 I HN 0.496 nan 8.210 nan 0.000 0.453 119 W N 5.224 126.606 121.300 0.137 0.000 2.311 119 W HA 0.317 4.977 4.660 -0.001 0.000 0.317 119 W C 0.679 177.245 176.519 0.078 0.000 1.065 119 W CA -0.598 56.800 57.345 0.089 0.000 1.364 119 W CB 1.342 30.811 29.460 0.015 0.000 1.233 119 W HN 0.297 nan 8.180 nan 0.000 0.409 120 T N 4.384 119.099 114.554 0.268 0.000 2.743 120 T HA 0.437 4.787 4.350 -0.001 0.000 0.293 120 T C 0.134 174.912 174.700 0.130 0.000 0.945 120 T CA -0.517 61.709 62.100 0.210 0.000 1.030 120 T CB -0.033 68.957 68.868 0.203 0.000 0.912 120 T HN 0.275 nan 8.240 nan 0.000 0.483 127 V N 2.997 122.727 119.914 -0.307 0.000 2.557 127 V HA -0.088 4.031 4.120 -0.001 0.000 0.301 127 V C 1.113 177.178 176.094 -0.049 0.000 1.026 127 V CA 1.043 63.218 62.300 -0.209 0.000 1.137 127 V CB 0.390 31.960 31.823 -0.422 0.000 0.917 127 V HN 0.732 nan 8.190 nan 0.000 0.484 128 E N 3.317 123.534 120.200 0.028 0.000 2.276 128 E HA 0.438 4.788 4.350 -0.001 0.000 0.193 128 E C 0.530 177.181 176.600 0.084 0.000 0.983 128 E CA 0.857 57.285 56.400 0.046 0.000 0.861 128 E CB 0.623 30.349 29.700 0.043 0.000 0.817 128 E HN 0.850 nan 8.360 nan 0.000 0.485 129 A N 0.293 123.202 122.820 0.148 0.000 2.522 129 A HA 0.567 4.886 4.320 -0.001 0.000 0.294 129 A C -1.016 176.701 177.584 0.221 0.000 1.001 129 A CA -0.275 51.854 52.037 0.154 0.000 0.642 129 A CB 0.858 19.905 19.000 0.079 0.000 1.326 129 A HN 0.107 nan 8.150 nan 0.000 0.435 130 G N -0.204 108.651 108.800 0.091 0.000 2.495 130 G HA2 0.652 4.612 3.960 -0.001 0.000 0.318 130 G HA3 0.652 4.612 3.960 -0.001 0.000 0.318 130 G C -0.955 173.912 174.900 -0.056 0.000 1.257 130 G CA -0.557 44.400 45.100 -0.238 0.000 0.962 130 G HN 0.760 nan 8.290 nan 0.000 0.483 131 I N 1.148 121.619 120.570 -0.165 0.000 2.418 131 I HA 0.365 4.535 4.170 -0.001 0.000 0.287 131 I C -0.143 175.694 176.117 -0.467 0.000 1.008 131 I CA -0.729 60.435 61.300 -0.227 0.000 1.104 131 I CB 2.238 40.097 38.000 -0.235 0.000 1.264 131 I HN 0.281 nan 8.210 nan 0.000 0.438 132 K N 6.321 126.377 120.400 -0.574 0.000 2.235 132 K HA 0.563 4.883 4.320 -0.001 0.000 0.266 132 K C -1.553 174.657 176.600 -0.651 0.000 0.980 132 K CA -0.430 55.445 56.287 -0.687 0.000 0.849 132 K CB 0.999 32.816 32.500 -1.138 0.000 1.098 132 K HN 0.333 nan 8.250 nan 0.000 0.445 133 F N 3.017 122.872 119.950 -0.159 0.000 2.347 133 F HA 0.539 5.065 4.527 -0.001 0.000 0.366 133 F C 0.663 176.400 175.800 -0.105 0.000 1.107 133 F CA -0.201 57.746 58.000 -0.089 0.000 1.058 133 F CB 1.859 40.810 39.000 -0.081 0.000 1.236 133 F HN 0.766 nan 8.300 nan 0.000 0.456 134 G N 2.467 111.303 108.800 0.061 0.000 2.392 134 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.677 134 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.677 134 G C -0.751 174.092 174.900 -0.094 0.000 1.334 134 G CA -0.946 44.148 45.100 -0.010 0.000 0.961 134 G HN 0.488 nan 8.290 nan 0.000 0.616 135 D N 0.150 120.487 120.400 -0.106 0.000 2.402 135 D HA 0.270 4.909 4.640 -0.001 0.000 0.216 135 D C 1.406 177.552 176.300 -0.257 0.000 1.128 135 D CA 0.637 54.522 54.000 -0.191 0.000 0.833 135 D CB 1.047 41.832 40.800 -0.025 0.000 0.971 135 D HN 0.675 nan 8.370 nan 0.000 0.503 136 G N 1.279 109.937 108.800 -0.236 0.000 2.563 136 G HA2 0.274 4.234 3.960 -0.001 0.000 0.283 136 G HA3 0.274 4.234 3.960 -0.001 0.000 0.283 136 G C -0.029 174.716 174.900 -0.259 0.000 1.309 136 G CA -0.332 44.660 45.100 -0.179 0.000 1.022 136 G HN 0.041 nan 8.290 nan 0.000 0.501 137 D N -2.203 118.126 120.400 -0.118 0.000 2.442 137 D HA 0.155 4.794 4.640 -0.001 0.000 0.254 137 D C 1.356 177.633 176.300 -0.038 0.000 1.069 137 D CA -0.727 53.224 54.000 -0.081 0.000 1.017 137 D CB 1.305 42.163 40.800 0.097 0.000 1.172 137 D HN 0.253 nan 8.370 nan 0.000 0.561 138 V N 0.126 120.011 119.914 -0.049 0.000 2.469 138 V HA -0.211 3.909 4.120 -0.001 0.000 0.251 138 V C 1.703 177.758 176.094 -0.064 0.000 1.064 138 V CA 1.545 63.824 62.300 -0.035 0.000 1.066 138 V CB -0.904 30.912 31.823 -0.011 0.000 0.667 138 V HN 0.502 nan 8.190 nan 0.000 0.461 139 F N 1.344 121.364 119.950 0.116 0.000 2.293 139 F HA -0.045 4.481 4.527 -0.001 0.000 0.300 139 F C 2.478 178.329 175.800 0.086 0.000 1.086 139 F CA 1.586 59.644 58.000 0.097 0.000 1.375 139 F CB -0.924 38.113 39.000 0.062 0.000 1.045 139 F HN 0.419 nan 8.300 nan 0.000 0.516 140 T N -2.956 111.725 114.554 0.212 0.000 3.023 140 T HA 0.555 4.904 4.350 -0.001 0.000 0.253 140 T C 0.755 175.507 174.700 0.087 0.000 1.038 140 T CA 0.142 62.322 62.100 0.132 0.000 0.962 140 T CB -0.367 68.555 68.868 0.091 0.000 1.018 140 T HN 0.101 nan 8.240 nan 0.000 0.521 141 A N 1.197 124.066 122.820 0.081 0.000 2.304 141 A HA 0.659 4.978 4.320 -0.001 0.000 0.271 141 A C 0.094 177.727 177.584 0.082 0.000 1.091 141 A CA -0.571 51.494 52.037 0.046 0.000 0.812 141 A CB 0.644 19.646 19.000 0.004 0.000 1.056 141 A HN 0.296 nan 8.150 nan 0.000 0.489 142 V N 3.661 123.604 119.914 0.047 0.000 2.356 142 V HA 0.073 4.192 4.120 -0.001 0.000 0.258 142 V C 0.010 176.139 176.094 0.058 0.000 1.065 142 V CA -0.359 61.969 62.300 0.047 0.000 0.935 142 V CB -0.292 31.529 31.823 -0.003 0.000 1.061 142 V HN 0.768 nan 8.190 nan 0.000 0.484 143 N N 5.215 123.987 118.700 0.119 0.000 2.419 143 N HA 0.411 5.151 4.740 -0.001 0.000 0.264 143 N C -0.793 174.783 175.510 0.111 0.000 1.031 143 N CA -0.512 52.632 53.050 0.157 0.000 0.951 143 N CB 2.148 40.776 38.487 0.236 0.000 1.101 143 N HN 0.320 nan 8.380 nan 0.000 0.488 144 L N 2.115 123.416 121.223 0.130 0.000 2.330 144 L HA 0.480 4.820 4.340 -0.001 0.000 0.271 144 L C -0.381 176.639 176.870 0.251 0.000 1.013 144 L CA -0.791 54.146 54.840 0.162 0.000 0.816 144 L CB 1.521 43.684 42.059 0.174 0.000 1.287 144 L HN 0.372 nan 8.230 nan 0.000 0.435 145 L N 2.467 123.819 121.223 0.216 0.000 2.280 145 L HA 0.414 4.754 4.340 -0.001 0.000 0.287 145 L C -0.935 176.027 176.870 0.152 0.000 1.023 145 L CA -0.201 54.748 54.840 0.182 0.000 0.819 145 L CB 0.658 42.769 42.059 0.086 0.000 1.212 145 L HN 0.596 nan 8.230 nan 0.000 0.420 146 H N 3.342 122.411 119.070 -0.002 0.000 2.519 146 H HA 0.727 5.282 4.556 -0.001 0.000 0.316 146 H C -0.703 174.526 175.328 -0.165 0.000 1.065 146 H CA 0.090 55.981 56.048 -0.262 0.000 1.264 146 H CB 0.961 30.543 29.762 -0.299 0.000 1.413 146 H HN 0.711 nan 8.280 nan 0.000 0.465 147 S N 2.560 117.925 115.700 -0.559 0.000 2.569 147 S HA 0.516 4.986 4.470 -0.001 0.000 0.280 147 S C 0.888 175.239 174.600 -0.414 0.000 1.111 147 S CA -0.402 57.587 58.200 -0.352 0.000 0.887 147 S CB 1.511 64.615 63.200 -0.160 0.000 1.095 147 S HN 1.233 nan 8.310 nan 0.000 0.476 148 G N 0.941 109.584 108.800 -0.261 0.000 2.186 148 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.266 148 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.266 148 G C 0.656 175.433 174.900 -0.205 0.000 0.982 148 G CA 0.623 45.606 45.100 -0.194 0.000 0.670 148 G HN 1.145 nan 8.290 nan 0.000 0.533 149 Q N -2.364 117.230 119.800 -0.343 0.000 2.393 149 Q HA -0.280 4.059 4.340 -0.001 0.000 0.235 149 Q C 1.479 177.376 176.000 -0.171 0.000 0.823 149 Q CA 2.858 58.548 55.803 -0.188 0.000 1.284 149 Q CB -2.517 26.235 28.738 0.024 0.000 1.669 149 Q HN 1.692 nan 8.270 nan 0.000 0.597 150 T N -5.454 108.870 114.554 -0.382 0.000 3.253 150 T HA 0.339 4.688 4.350 -0.001 0.000 0.299 150 T C -0.259 174.098 174.700 -0.571 0.000 0.927 150 T CA 0.234 62.085 62.100 -0.416 0.000 0.926 150 T CB 0.356 69.154 68.868 -0.116 0.000 1.183 150 T HN 0.335 nan 8.240 nan 0.000 0.557 151 H N -0.386 118.263 119.070 -0.702 0.000 2.974 151 H HA 0.614 5.169 4.556 -0.001 0.000 0.366 151 H C -2.127 172.884 175.328 -0.529 0.000 1.155 151 H CA -0.955 54.792 56.048 -0.501 0.000 1.186 151 H CB 1.369 30.941 29.762 -0.317 0.000 1.799 151 H HN 0.137 nan 8.280 nan 0.000 0.541 152 F N 2.772 122.368 119.950 -0.591 0.000 2.482 152 F HA 0.393 4.919 4.527 -0.001 0.000 0.331 152 F C -0.143 175.437 175.800 -0.367 0.000 1.115 152 F CA -0.511 57.320 58.000 -0.282 0.000 0.955 152 F CB 1.622 40.553 39.000 -0.116 0.000 1.136 152 F HN 0.445 nan 8.300 nan 0.000 0.452 153 D N 0.911 121.353 120.400 0.071 0.000 2.497 153 D HA 0.647 5.287 4.640 -0.001 0.000 0.243 153 D C -0.823 175.524 176.300 0.078 0.000 1.039 153 D CA -0.589 53.453 54.000 0.070 0.000 1.052 153 D CB 2.234 43.100 40.800 0.110 0.000 1.344 153 D HN 0.539 nan 8.370 nan 0.000 0.553 154 A N 0.584 123.439 122.820 0.059 0.000 2.303 154 A HA 0.662 4.982 4.320 -0.001 0.000 0.317 154 A C -0.560 177.068 177.584 0.073 0.000 1.149 154 A CA -0.449 51.621 52.037 0.055 0.000 0.822 154 A CB 0.443 19.471 19.000 0.047 0.000 1.131 154 A HN 0.446 nan 8.150 nan 0.000 0.493 155 L N 1.940 123.207 121.223 0.073 0.000 2.346 155 L HA 0.595 4.935 4.340 -0.001 0.000 0.276 155 L C 0.179 177.188 176.870 0.233 0.000 1.006 155 L CA -0.445 54.451 54.840 0.093 0.000 0.817 155 L CB 1.863 43.808 42.059 -0.191 0.000 1.272 155 L HN 0.738 nan 8.230 nan 0.000 0.421 156 R N 2.940 123.643 120.500 0.339 0.000 2.534 156 R HA 0.546 4.885 4.340 -0.001 0.000 0.301 156 R C -0.756 175.801 176.300 0.428 0.000 0.961 156 R CA -0.903 55.404 56.100 0.345 0.000 0.871 156 R CB 2.414 32.840 30.300 0.211 0.000 1.170 156 R HN 0.543 nan 8.270 nan 0.000 0.446 157 I N 4.506 125.280 120.570 0.341 0.000 2.668 157 I HA -0.068 4.101 4.170 -0.001 0.000 0.285 157 I C 0.736 176.931 176.117 0.130 0.000 1.168 157 I CA 0.221 61.555 61.300 0.056 0.000 1.424 157 I CB 0.312 38.344 38.000 0.054 0.000 1.377 157 I HN 0.379 nan 8.210 nan 0.000 0.560 158 L N 9.016 130.318 121.223 0.132 0.000 2.525 158 L HA -0.022 4.318 4.340 -0.001 0.000 0.278 158 L C -1.199 175.774 176.870 0.172 0.000 1.218 158 L CA -1.029 53.924 54.840 0.189 0.000 0.878 158 L CB -0.024 42.192 42.059 0.261 0.000 1.127 158 L HN 0.437 nan 8.230 nan 0.000 0.492 159 P HA -0.255 nan 4.420 nan 0.000 0.216 159 P C 1.340 178.624 177.300 -0.026 0.000 1.154 159 P CA 1.188 64.311 63.100 0.039 0.000 0.865 159 P CB -0.031 31.676 31.700 0.012 0.000 0.789 160 Q N -1.077 118.635 119.800 -0.147 0.000 2.291 160 Q HA -0.142 4.198 4.340 -0.001 0.000 0.206 160 Q C 1.181 176.921 176.000 -0.433 0.000 0.976 160 Q CA 1.646 57.237 55.803 -0.353 0.000 0.875 160 Q CB -1.065 27.338 28.738 -0.557 0.000 0.927 160 Q HN 0.290 nan 8.270 nan 0.000 0.450 161 F N 1.256 121.226 119.950 0.034 0.000 2.695 161 F HA 0.338 4.864 4.527 -0.001 0.000 0.303 161 F C 0.909 176.778 175.800 0.114 0.000 1.091 161 F CA -0.466 57.586 58.000 0.087 0.000 1.300 161 F CB 0.353 39.426 39.000 0.123 0.000 1.071 161 F HN -0.025 nan 8.300 nan 0.000 0.578 162 E N 0.000 120.315 120.200 0.191 0.000 2.725 162 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 162 E CA 0.000 56.492 56.400 0.153 0.000 0.976 162 E CB 0.000 29.770 29.700 0.116 0.000 0.812 162 E HN 0.000 nan 8.360 nan 0.000 0.440