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 3prp_1_A DATA FIRST_RESID 2 DATA SEQUENCE DFLRSLDWTQ VIAGQYVSNP RFNISDYFEI VRQPGDGNCF YHSIAELTMP DATA SEQUENCE NKTDHSYHYI KRLTESAARK YYQEEPEARL VGLSLEDYLK RMLSDNEWGS DATA SEQUENCE TLEASMLAKE MGITIIIWTV AASDEVEAGI KFGDGDVFTA VNLLHSGQTH DATA SEQUENCE FDALRILPQF E 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.322 176.300 0.037 0.000 2.045 2 D CA 0.000 54.071 54.000 0.118 0.000 0.868 2 D CB 0.000 40.901 40.800 0.168 0.000 0.688 3 F N 2.391 122.285 119.950 -0.092 0.000 2.095 3 F HA 0.016 4.547 4.527 0.006 0.000 0.298 3 F C 1.969 177.548 175.800 -0.368 0.000 1.104 3 F CA 1.794 59.636 58.000 -0.264 0.000 1.232 3 F CB -0.146 38.583 39.000 -0.453 0.000 0.987 3 F HN 0.115 nan 8.300 nan 0.000 0.475 4 L N 0.118 120.992 121.223 -0.583 0.000 2.141 4 L HA -0.148 4.196 4.340 0.006 0.000 0.209 4 L C 2.390 179.088 176.870 -0.286 0.000 1.094 4 L CA 1.151 55.606 54.840 -0.641 0.000 0.763 4 L CB -0.561 41.166 42.059 -0.553 0.000 0.908 4 L HN 0.086 nan 8.230 nan 0.000 0.437 5 R N -0.433 120.055 120.500 -0.020 0.000 2.307 5 R HA -0.032 4.312 4.340 0.006 0.000 0.199 5 R C 1.865 178.137 176.300 -0.047 0.000 1.000 5 R CA 1.014 57.167 56.100 0.088 0.000 1.023 5 R CB -0.022 30.353 30.300 0.125 0.000 0.908 5 R HN 0.382 nan 8.270 nan 0.000 0.473 6 S N -0.407 115.173 115.700 -0.200 0.000 2.554 6 S HA 0.190 4.664 4.470 0.006 0.000 0.226 6 S C 0.592 175.026 174.600 -0.277 0.000 0.980 6 S CA -0.526 57.559 58.200 -0.192 0.000 0.939 6 S CB 0.074 63.177 63.200 -0.162 0.000 0.832 6 S HN 0.059 nan 8.310 nan 0.000 0.486 7 L N 2.647 123.645 121.223 -0.375 0.000 2.559 7 L HA 0.176 4.520 4.340 0.006 0.000 0.282 7 L C 0.149 176.804 176.870 -0.358 0.000 1.232 7 L CA 0.180 54.748 54.840 -0.453 0.000 0.885 7 L CB 0.081 41.856 42.059 -0.473 0.000 1.131 7 L HN 0.200 nan 8.230 nan 0.000 0.498 8 D N 3.316 123.473 120.400 -0.403 0.000 2.454 8 D HA 0.249 4.892 4.640 0.006 0.000 0.225 8 D C -1.157 174.973 176.300 -0.283 0.000 1.081 8 D CA -0.316 53.547 54.000 -0.228 0.000 0.864 8 D CB 0.393 41.112 40.800 -0.134 0.000 1.040 8 D HN 0.150 nan 8.370 nan 0.000 0.517 9 W N 2.516 123.815 121.300 -0.002 0.000 2.351 9 W HA 0.373 5.037 4.660 0.006 0.000 0.311 9 W C 0.368 176.952 176.519 0.108 0.000 1.168 9 W CA -0.692 56.674 57.345 0.036 0.000 1.200 9 W CB 1.613 31.046 29.460 -0.046 0.000 1.221 9 W HN 0.093 nan 8.180 nan 0.000 0.519 10 T N 3.329 118.091 114.554 0.348 0.000 2.770 10 T HA 0.148 4.502 4.350 0.006 0.000 0.283 10 T C -0.516 174.284 174.700 0.167 0.000 0.988 10 T CA -0.707 61.517 62.100 0.208 0.000 0.957 10 T CB 1.096 70.021 68.868 0.096 0.000 0.930 10 T HN 0.317 nan 8.240 nan 0.000 0.443 11 Q N 3.176 122.992 119.800 0.027 0.000 2.344 11 Q HA 0.242 4.586 4.340 0.006 0.000 0.253 11 Q C 1.206 177.077 176.000 -0.214 0.000 1.050 11 Q CA -0.443 55.144 55.803 -0.360 0.000 0.912 11 Q CB 0.461 28.886 28.738 -0.521 0.000 1.258 11 Q HN 0.728 nan 8.270 nan 0.000 0.443 12 V N 2.716 122.512 119.914 -0.195 0.000 2.725 12 V HA 0.263 4.387 4.120 0.006 0.000 0.247 12 V C 0.821 176.839 176.094 -0.127 0.000 1.058 12 V CA 0.596 62.826 62.300 -0.118 0.000 1.080 12 V CB -0.034 31.742 31.823 -0.078 0.000 0.713 12 V HN 0.671 nan 8.190 nan 0.000 0.465 13 I N -0.074 120.390 120.570 -0.175 0.000 2.894 13 I HA 0.746 4.920 4.170 0.006 0.000 0.302 13 I C 0.136 176.133 176.117 -0.200 0.000 1.188 13 I CA -0.930 60.283 61.300 -0.145 0.000 1.014 13 I CB 1.949 39.890 38.000 -0.097 0.000 1.242 13 I HN 0.195 nan 8.210 nan 0.000 0.430 14 A N 3.984 126.712 122.820 -0.153 0.000 2.580 14 A HA 0.392 4.716 4.320 0.006 0.000 0.244 14 A C 1.202 178.681 177.584 -0.174 0.000 1.045 14 A CA 1.018 52.958 52.037 -0.162 0.000 0.761 14 A CB -0.845 18.097 19.000 -0.096 0.000 0.962 14 A HN 1.825 nan 8.150 nan 0.000 0.512 15 G N 1.632 110.288 108.800 -0.240 0.000 2.184 15 G HA2 -0.227 3.736 3.960 0.006 0.000 0.264 15 G HA3 -0.227 3.736 3.960 0.006 0.000 0.264 15 G C 0.043 174.837 174.900 -0.177 0.000 0.975 15 G CA 0.697 45.711 45.100 -0.142 0.000 0.642 15 G HN 1.041 nan 8.290 nan 0.000 0.536 16 Q N -0.642 118.925 119.800 -0.387 0.000 2.321 16 Q HA 0.661 5.005 4.340 0.006 0.000 0.270 16 Q C -1.283 174.447 176.000 -0.450 0.000 1.032 16 Q CA -0.717 54.865 55.803 -0.369 0.000 0.784 16 Q CB 1.774 30.347 28.738 -0.275 0.000 1.264 16 Q HN 0.356 nan 8.270 nan 0.000 0.448 17 Y N -0.072 120.042 120.300 -0.311 0.000 2.536 17 Y HA 0.648 5.202 4.550 0.006 0.000 0.347 17 Y C -0.266 175.654 175.900 0.034 0.000 1.000 17 Y CA -1.070 56.965 58.100 -0.108 0.000 1.051 17 Y CB 1.797 40.185 38.460 -0.120 0.000 1.259 17 Y HN 0.272 nan 8.280 nan 0.000 0.468 18 V N 1.277 121.406 119.914 0.357 0.000 2.638 18 V HA 0.589 4.713 4.120 0.006 0.000 0.306 18 V C -0.566 175.639 176.094 0.185 0.000 1.052 18 V CA -0.661 61.792 62.300 0.256 0.000 0.885 18 V CB 1.827 33.701 31.823 0.085 0.000 0.999 18 V HN 0.793 nan 8.190 nan 0.000 0.424 19 S N 2.967 118.622 115.700 -0.075 0.000 2.600 19 S HA 0.607 5.081 4.470 0.006 0.000 0.300 19 S C -0.529 173.992 174.600 -0.132 0.000 1.087 19 S CA -0.697 57.264 58.200 -0.398 0.000 0.965 19 S CB 1.332 63.761 63.200 -1.285 0.000 1.089 19 S HN 0.776 nan 8.310 nan 0.000 0.496 20 N N 3.172 121.816 118.700 -0.093 0.000 2.765 20 N HA 0.307 5.051 4.740 0.006 0.000 0.277 20 N C -2.762 172.775 175.510 0.046 0.000 1.750 20 N CA -0.683 52.375 53.050 0.013 0.000 0.827 20 N CB 1.458 39.951 38.487 0.011 0.000 1.200 20 N HN 0.474 nan 8.380 nan 0.000 0.494 21 P HA 0.376 nan 4.420 nan 0.000 0.279 21 P C -0.533 176.924 177.300 0.262 0.000 1.276 21 P CA -0.404 62.830 63.100 0.224 0.000 0.801 21 P CB 1.753 33.643 31.700 0.317 0.000 1.127 22 R N 0.718 121.394 120.500 0.293 0.000 2.451 22 R HA 0.599 4.943 4.340 0.006 0.000 0.307 22 R C -0.866 175.550 176.300 0.193 0.000 0.965 22 R CA -0.416 55.768 56.100 0.140 0.000 0.865 22 R CB 1.082 31.420 30.300 0.062 0.000 1.174 22 R HN 0.566 nan 8.270 nan 0.000 0.455 23 F N -0.941 118.970 119.950 -0.065 0.000 2.693 23 F HA 0.443 4.974 4.527 0.006 0.000 0.309 23 F C -1.134 174.640 175.800 -0.042 0.000 1.129 23 F CA -1.452 56.473 58.000 -0.124 0.000 0.948 23 F CB 1.049 39.900 39.000 -0.249 0.000 1.315 23 F HN 0.120 nan 8.300 nan 0.000 0.447 24 N N 3.013 121.776 118.700 0.105 0.000 2.442 24 N HA 0.185 4.929 4.740 0.006 0.000 0.265 24 N C 1.324 176.947 175.510 0.189 0.000 1.138 24 N CA -0.294 52.779 53.050 0.037 0.000 0.956 24 N CB 1.446 39.951 38.487 0.029 0.000 1.067 24 N HN 0.617 nan 8.380 nan 0.000 0.474 25 I N 1.348 121.941 120.570 0.039 0.000 2.145 25 I HA -0.303 3.871 4.170 0.006 0.000 0.244 25 I C 2.122 178.441 176.117 0.336 0.000 1.075 25 I CA 1.670 63.097 61.300 0.212 0.000 1.332 25 I CB -0.957 37.069 38.000 0.044 0.000 1.033 25 I HN 0.504 nan 8.210 nan 0.000 0.410 26 S N -0.635 115.167 115.700 0.171 0.000 2.607 26 S HA -0.068 4.406 4.470 0.006 0.000 0.224 26 S C 1.308 175.945 174.600 0.061 0.000 0.969 26 S CA 0.430 58.708 58.200 0.130 0.000 0.927 26 S CB -0.203 63.039 63.200 0.070 0.000 0.772 26 S HN 0.332 nan 8.310 nan 0.000 0.533 27 D N 0.624 121.027 120.400 0.006 0.000 2.234 27 D HA 0.059 4.703 4.640 0.006 0.000 0.205 27 D C 0.659 176.645 176.300 -0.524 0.000 0.962 27 D CA 1.041 54.872 54.000 -0.282 0.000 0.855 27 D CB -0.079 40.445 40.800 -0.459 0.000 0.951 27 D HN 0.620 nan 8.370 nan 0.000 0.500 28 Y N -2.141 118.137 120.300 -0.035 0.000 2.423 28 Y HA 0.285 4.839 4.550 0.006 0.000 0.257 28 Y C -0.006 175.647 175.900 -0.412 0.000 1.087 28 Y CA -0.317 57.541 58.100 -0.403 0.000 1.258 28 Y CB 0.703 38.654 38.460 -0.850 0.000 1.237 28 Y HN -0.245 nan 8.280 nan 0.000 0.517 29 F N 0.580 120.637 119.950 0.179 0.000 2.576 29 F HA 0.347 4.878 4.527 0.007 0.000 0.313 29 F C -0.012 175.865 175.800 0.127 0.000 1.078 29 F CA -1.637 56.456 58.000 0.156 0.000 0.921 29 F CB 1.457 40.542 39.000 0.141 0.000 1.232 29 F HN -0.278 nan 8.300 nan 0.000 0.459 30 E N 3.059 123.455 120.200 0.326 0.000 2.283 30 E HA 0.414 4.768 4.350 0.006 0.000 0.278 30 E C -1.069 175.657 176.600 0.209 0.000 1.027 30 E CA -0.328 56.200 56.400 0.214 0.000 0.843 30 E CB 0.850 30.649 29.700 0.166 0.000 1.062 30 E HN 0.557 nan 8.360 nan 0.000 0.401 31 I N 4.296 124.954 120.570 0.147 0.000 2.353 31 I HA 0.143 4.317 4.170 0.006 0.000 0.293 31 I C -0.543 175.630 176.117 0.094 0.000 0.992 31 I CA -0.893 60.477 61.300 0.116 0.000 1.268 31 I CB 1.644 39.697 38.000 0.087 0.000 1.387 31 I HN 0.318 nan 8.210 nan 0.000 0.478 32 V N 6.809 126.778 119.914 0.092 0.000 2.275 32 V HA 0.330 4.454 4.120 0.006 0.000 0.272 32 V C 0.325 176.459 176.094 0.067 0.000 1.028 32 V CA -0.882 61.461 62.300 0.073 0.000 0.810 32 V CB 0.561 32.428 31.823 0.073 0.000 1.043 32 V HN 0.605 nan 8.190 nan 0.000 0.453 33 R N 3.441 123.976 120.500 0.057 0.000 2.590 33 R HA 0.360 4.704 4.340 0.006 0.000 0.274 33 R C -0.183 176.149 176.300 0.053 0.000 1.061 33 R CA -0.143 55.998 56.100 0.068 0.000 1.081 33 R CB 0.665 30.988 30.300 0.039 0.000 0.984 33 R HN 0.588 nan 8.270 nan 0.000 0.448 34 Q N 2.339 122.200 119.800 0.101 0.000 2.348 34 Q HA 0.493 4.837 4.340 0.006 0.000 0.271 34 Q C -2.093 173.935 176.000 0.047 0.000 1.067 34 Q CA -2.125 53.691 55.803 0.022 0.000 0.839 34 Q CB 1.572 30.323 28.738 0.023 0.000 1.354 34 Q HN 0.345 nan 8.270 nan 0.000 0.447 35 P HA 0.166 nan 4.420 nan 0.000 0.274 35 P C 0.146 177.491 177.300 0.076 0.000 1.246 35 P CA -0.084 62.985 63.100 -0.052 0.000 0.795 35 P CB 0.702 32.281 31.700 -0.202 0.000 1.006 36 G N -0.141 108.729 108.800 0.117 0.000 2.672 36 G HA2 0.007 3.971 3.960 0.006 0.000 0.200 36 G HA3 0.007 3.971 3.960 0.006 0.000 0.200 36 G C 0.001 174.961 174.900 0.100 0.000 1.819 36 G CA 0.414 45.589 45.100 0.124 0.000 0.902 36 G HN 0.509 nan 8.290 nan 0.000 0.512 37 D N -0.828 119.632 120.400 0.100 0.000 2.882 37 D HA -0.113 4.531 4.640 0.006 0.000 0.229 37 D C 1.447 177.820 176.300 0.123 0.000 1.167 37 D CA 2.268 56.327 54.000 0.098 0.000 0.759 37 D CB -1.322 39.515 40.800 0.063 0.000 1.088 37 D HN 1.465 nan 8.370 nan 0.000 0.425 38 G N -0.983 107.921 108.800 0.174 0.000 2.176 38 G HA2 -0.360 3.603 3.960 0.006 0.000 0.253 38 G HA3 -0.360 3.603 3.960 0.006 0.000 0.253 38 G C 0.864 175.874 174.900 0.183 0.000 0.979 38 G CA 0.418 45.693 45.100 0.293 0.000 0.641 38 G HN 0.459 nan 8.290 nan 0.000 0.530 39 N N -0.039 118.673 118.700 0.019 0.000 2.205 39 N HA 0.066 4.810 4.740 0.006 0.000 0.201 39 N C 2.190 177.627 175.510 -0.121 0.000 1.128 39 N CA 0.871 53.836 53.050 -0.143 0.000 0.867 39 N CB -0.238 37.756 38.487 -0.823 0.000 0.996 39 N HN 0.817 nan 8.380 nan 0.000 0.503 40 C N -0.503 118.803 119.300 0.011 0.000 2.419 40 C HA 0.002 4.466 4.460 0.006 0.000 0.281 40 C C 2.385 177.361 174.990 -0.023 0.000 1.336 40 C CA -0.185 58.849 59.018 0.026 0.000 1.770 40 C CB -1.903 25.687 27.740 -0.249 0.000 1.929 40 C HN 0.293 nan 8.230 nan 0.000 0.509 41 F N 1.863 121.687 119.950 -0.209 0.000 2.069 41 F HA -0.099 4.431 4.527 0.006 0.000 0.298 41 F C 2.326 177.831 175.800 -0.492 0.000 1.113 41 F CA 1.865 59.526 58.000 -0.564 0.000 1.214 41 F CB -0.707 37.739 39.000 -0.923 0.000 0.978 41 F HN 0.221 nan 8.300 nan 0.000 0.474 42 Y N -0.421 119.754 120.300 -0.208 0.000 2.293 42 Y HA -0.186 4.368 4.550 0.006 0.000 0.291 42 Y C 2.799 178.597 175.900 -0.171 0.000 1.137 42 Y CA 1.606 59.568 58.100 -0.229 0.000 1.202 42 Y CB -1.212 37.251 38.460 0.005 0.000 0.990 42 Y HN 0.176 nan 8.280 nan 0.000 0.537 43 H N -0.776 118.303 119.070 0.015 0.000 2.353 43 H HA -0.117 4.443 4.556 0.006 0.000 0.300 43 H C 2.321 177.607 175.328 -0.070 0.000 1.090 43 H CA 1.588 57.631 56.048 -0.008 0.000 1.327 43 H CB -0.414 29.311 29.762 -0.061 0.000 1.383 43 H HN 0.267 nan 8.280 nan 0.000 0.508 44 S N 0.576 116.255 115.700 -0.035 0.000 2.368 44 S HA -0.073 4.401 4.470 0.006 0.000 0.225 44 S C 2.420 176.925 174.600 -0.157 0.000 1.030 44 S CA 0.829 58.969 58.200 -0.100 0.000 0.999 44 S CB -0.133 62.982 63.200 -0.142 0.000 0.844 44 S HN 0.297 nan 8.310 nan 0.000 0.459 45 I N 1.814 122.193 120.570 -0.318 0.000 2.226 45 I HA -0.189 3.985 4.170 0.006 0.000 0.245 45 I C 2.785 178.863 176.117 -0.066 0.000 1.100 45 I CA 1.149 62.297 61.300 -0.252 0.000 1.374 45 I CB -0.824 36.938 38.000 -0.396 0.000 1.057 45 I HN 0.262 nan 8.210 nan 0.000 0.413 46 A N 0.945 123.767 122.820 0.003 0.000 1.908 46 A HA -0.284 4.039 4.320 0.006 0.000 0.218 46 A C 2.226 179.848 177.584 0.064 0.000 1.181 46 A CA 2.155 54.242 52.037 0.082 0.000 0.627 46 A CB -0.645 18.448 19.000 0.155 0.000 0.818 46 A HN 0.440 nan 8.150 nan 0.000 0.445 47 E N 0.034 120.267 120.200 0.054 0.000 2.130 47 E HA -0.156 4.198 4.350 0.006 0.000 0.196 47 E C 1.552 178.179 176.600 0.044 0.000 0.998 47 E CA 1.547 57.977 56.400 0.050 0.000 0.806 47 E CB -0.296 29.430 29.700 0.043 0.000 0.738 47 E HN 0.610 nan 8.360 nan 0.000 0.459 48 L N -0.622 120.621 121.223 0.032 0.000 2.585 48 L HA 0.172 4.516 4.340 0.006 0.000 0.226 48 L C 1.641 178.536 176.870 0.042 0.000 1.113 48 L CA 0.945 55.810 54.840 0.041 0.000 0.876 48 L CB 0.212 42.292 42.059 0.036 0.000 1.072 48 L HN 0.245 nan 8.230 nan 0.000 0.468 49 T N -4.737 109.841 114.554 0.040 0.000 2.958 49 T HA 0.325 4.679 4.350 0.006 0.000 0.256 49 T C 0.557 175.288 174.700 0.052 0.000 0.983 49 T CA -0.182 61.949 62.100 0.050 0.000 0.924 49 T CB 0.315 69.219 68.868 0.059 0.000 1.136 49 T HN -0.055 nan 8.240 nan 0.000 0.506 50 M N 2.486 122.112 119.600 0.042 0.000 2.181 50 M HA 0.495 4.978 4.480 0.006 0.000 0.323 50 M C -2.879 173.424 176.300 0.006 0.000 1.004 50 M CA -2.107 53.199 55.300 0.010 0.000 0.941 50 M CB 2.037 34.639 32.600 0.002 0.000 1.579 50 M HN -0.149 nan 8.290 nan 0.000 0.427 51 P HA 0.096 nan 4.420 nan 0.000 0.269 51 P C -0.585 176.713 177.300 -0.003 0.000 1.209 51 P CA 0.139 63.239 63.100 0.001 0.000 0.776 51 P CB 0.350 32.047 31.700 -0.005 0.000 0.876 52 N N -0.701 118.005 118.700 0.010 0.000 2.740 52 N HA -0.179 4.565 4.740 0.006 0.000 0.248 52 N C 0.119 175.644 175.510 0.024 0.000 1.062 52 N CA 0.774 53.833 53.050 0.015 0.000 0.704 52 N CB -0.753 37.737 38.487 0.006 0.000 0.968 52 N HN 0.531 nan 8.380 nan 0.000 0.547 53 K N 1.768 122.188 120.400 0.034 0.000 2.485 53 K HA 0.087 4.410 4.320 0.006 0.000 0.277 53 K C 0.661 177.301 176.600 0.068 0.000 0.990 53 K CA 0.784 57.104 56.287 0.055 0.000 0.994 53 K CB 0.562 33.100 32.500 0.062 0.000 0.906 53 K HN 0.411 nan 8.250 nan 0.000 0.488 54 T N -0.340 114.274 114.554 0.100 0.000 2.742 54 T HA 0.241 4.595 4.350 0.006 0.000 0.282 54 T C 0.409 175.186 174.700 0.129 0.000 1.025 54 T CA -0.716 61.448 62.100 0.107 0.000 1.020 54 T CB 0.831 69.789 68.868 0.150 0.000 1.317 54 T HN 0.399 nan 8.240 nan 0.000 0.538 55 D N -0.409 120.030 120.400 0.066 0.000 2.371 55 D HA 0.028 4.672 4.640 0.006 0.000 0.221 55 D C 1.335 177.696 176.300 0.102 0.000 0.986 55 D CA 0.753 54.767 54.000 0.023 0.000 0.899 55 D CB -0.111 40.615 40.800 -0.123 0.000 0.902 55 D HN 0.541 nan 8.370 nan 0.000 0.530 56 H N -1.050 118.189 119.070 0.282 0.000 2.575 56 H HA 0.223 4.782 4.556 0.006 0.000 0.267 56 H C 1.736 177.167 175.328 0.172 0.000 0.966 56 H CA 0.168 56.381 56.048 0.276 0.000 1.165 56 H CB 0.552 30.445 29.762 0.218 0.000 1.433 56 H HN -0.003 nan 8.280 nan 0.000 0.544 57 S N 1.289 117.158 115.700 0.282 0.000 2.419 57 S HA -0.182 4.292 4.470 0.006 0.000 0.233 57 S C 1.965 176.666 174.600 0.169 0.000 1.016 57 S CA 1.180 59.498 58.200 0.197 0.000 0.974 57 S CB -0.471 62.829 63.200 0.168 0.000 0.786 57 S HN 0.673 nan 8.310 nan 0.000 0.492 58 Y N 1.233 121.562 120.300 0.049 0.000 2.315 58 Y HA -0.141 4.413 4.550 0.006 0.000 0.288 58 Y C 2.037 177.879 175.900 -0.096 0.000 1.154 58 Y CA 1.330 59.385 58.100 -0.077 0.000 1.229 58 Y CB -1.099 37.146 38.460 -0.358 0.000 0.980 58 Y HN 0.333 nan 8.280 nan 0.000 0.540 59 H N -0.876 117.742 119.070 -0.753 0.000 2.387 59 H HA -0.206 4.354 4.556 0.006 0.000 0.299 59 H C 1.886 177.100 175.328 -0.189 0.000 1.099 59 H CA 1.991 57.710 56.048 -0.547 0.000 1.315 59 H CB -0.819 28.686 29.762 -0.429 0.000 1.380 59 H HN 0.566 nan 8.280 nan 0.000 0.513 60 Y N 1.429 121.701 120.300 -0.047 0.000 2.165 60 Y HA -0.199 4.354 4.550 0.006 0.000 0.286 60 Y C 2.401 178.293 175.900 -0.014 0.000 1.155 60 Y CA 1.105 59.194 58.100 -0.018 0.000 1.164 60 Y CB -0.277 38.188 38.460 0.009 0.000 0.978 60 Y HN 0.011 nan 8.280 nan 0.000 0.513 61 I N 0.436 121.046 120.570 0.066 0.000 2.394 61 I HA -0.253 3.921 4.170 0.006 0.000 0.251 61 I C 2.070 178.162 176.117 -0.042 0.000 1.136 61 I CA 1.443 62.766 61.300 0.038 0.000 1.425 61 I CB -1.138 36.969 38.000 0.177 0.000 1.079 61 I HN 0.290 nan 8.210 nan 0.000 0.425 62 K N 0.370 120.662 120.400 -0.179 0.000 2.148 62 K HA -0.184 4.140 4.320 0.006 0.000 0.204 62 K C 2.211 178.706 176.600 -0.174 0.000 1.050 62 K CA 0.889 56.991 56.287 -0.308 0.000 0.942 62 K CB -0.083 32.150 32.500 -0.447 0.000 0.724 62 K HN 0.040 nan 8.250 nan 0.000 0.446 63 R N 1.620 122.017 120.500 -0.173 0.000 2.092 63 R HA -0.020 4.324 4.340 0.006 0.000 0.231 63 R C 1.929 178.131 176.300 -0.163 0.000 1.119 63 R CA 1.165 57.166 56.100 -0.164 0.000 0.970 63 R CB -0.488 29.703 30.300 -0.181 0.000 0.864 63 R HN 0.121 nan 8.270 nan 0.000 0.440 64 L N -0.381 120.711 121.223 -0.218 0.000 2.141 64 L HA -0.123 4.220 4.340 0.006 0.000 0.209 64 L C 2.020 178.879 176.870 -0.019 0.000 1.094 64 L CA 1.730 56.481 54.840 -0.148 0.000 0.763 64 L CB -0.658 41.297 42.059 -0.174 0.000 0.908 64 L HN 0.271 nan 8.230 nan 0.000 0.437 65 T N -0.937 113.631 114.554 0.023 0.000 2.746 65 T HA -0.240 4.113 4.350 0.006 0.000 0.267 65 T C 1.749 176.511 174.700 0.103 0.000 1.039 65 T CA 1.505 63.677 62.100 0.119 0.000 1.142 65 T CB -0.113 68.877 68.868 0.204 0.000 0.866 65 T HN 0.388 nan 8.240 nan 0.000 0.444 66 E N 0.835 121.051 120.200 0.027 0.000 2.058 66 E HA -0.148 4.206 4.350 0.006 0.000 0.194 66 E C 2.326 178.935 176.600 0.015 0.000 0.997 66 E CA 1.412 57.819 56.400 0.013 0.000 0.801 66 E CB -0.079 29.595 29.700 -0.043 0.000 0.746 66 E HN 0.354 nan 8.360 nan 0.000 0.450 67 S N 0.396 116.090 115.700 -0.010 0.000 2.368 67 S HA -0.139 4.335 4.470 0.006 0.000 0.225 67 S C 2.028 176.627 174.600 -0.001 0.000 1.030 67 S CA 0.903 59.090 58.200 -0.020 0.000 0.999 67 S CB -0.292 62.885 63.200 -0.039 0.000 0.844 67 S HN 0.493 nan 8.310 nan 0.000 0.459 68 A N 1.887 124.747 122.820 0.066 0.000 1.883 68 A HA -0.028 4.296 4.320 0.006 0.000 0.217 68 A C 2.395 180.075 177.584 0.160 0.000 1.186 68 A CA 1.945 54.088 52.037 0.177 0.000 0.624 68 A CB -1.280 17.863 19.000 0.238 0.000 0.822 68 A HN 0.533 nan 8.150 nan 0.000 0.444 69 A N -0.301 122.610 122.820 0.152 0.000 1.908 69 A HA -0.208 4.116 4.320 0.006 0.000 0.218 69 A C 2.221 179.853 177.584 0.080 0.000 1.181 69 A CA 1.631 53.762 52.037 0.157 0.000 0.627 69 A CB -0.532 18.595 19.000 0.211 0.000 0.818 69 A HN 0.574 nan 8.150 nan 0.000 0.445 70 R N -0.416 120.093 120.500 0.013 0.000 2.127 70 R HA -0.119 4.225 4.340 0.006 0.000 0.238 70 R C 2.057 178.303 176.300 -0.091 0.000 1.134 70 R CA 1.622 57.706 56.100 -0.027 0.000 0.975 70 R CB -0.230 30.046 30.300 -0.040 0.000 0.865 70 R HN 0.541 nan 8.270 nan 0.000 0.447 71 K N -0.936 119.334 120.400 -0.217 0.000 2.098 71 K HA -0.041 4.282 4.320 0.006 0.000 0.203 71 K C 1.135 177.478 176.600 -0.429 0.000 1.051 71 K CA 1.093 57.094 56.287 -0.476 0.000 0.957 71 K CB 0.221 32.133 32.500 -0.979 0.000 0.738 71 K HN 0.168 nan 8.250 nan 0.000 0.447 72 Y N -2.092 118.231 120.300 0.037 0.000 2.467 72 Y HA 0.061 4.615 4.550 0.006 0.000 0.259 72 Y C 1.757 177.660 175.900 0.006 0.000 1.084 72 Y CA -0.911 57.197 58.100 0.015 0.000 1.275 72 Y CB -0.377 38.086 38.460 0.004 0.000 1.208 72 Y HN 0.039 nan 8.280 nan 0.000 0.511 73 Y N 1.619 121.932 120.300 0.022 0.000 2.128 73 Y HA -0.344 4.210 4.550 0.007 0.000 0.284 73 Y C 2.541 178.395 175.900 -0.077 0.000 1.154 73 Y CA 2.341 60.385 58.100 -0.094 0.000 1.149 73 Y CB -0.295 38.050 38.460 -0.193 0.000 0.976 73 Y HN 0.179 nan 8.280 nan 0.000 0.505 74 Q N 0.044 119.850 119.800 0.011 0.000 2.197 74 Q HA -0.235 4.108 4.340 0.006 0.000 0.207 74 Q C 1.473 177.397 176.000 -0.127 0.000 0.984 74 Q CA 2.114 57.878 55.803 -0.064 0.000 0.869 74 Q CB -0.078 28.678 28.738 0.029 0.000 0.906 74 Q HN 0.660 nan 8.270 nan 0.000 0.426 75 E N -0.215 119.940 120.200 -0.075 0.000 2.481 75 E HA 0.032 4.385 4.350 0.006 0.000 0.198 75 E C -0.505 176.042 176.600 -0.089 0.000 1.027 75 E CA -0.198 56.167 56.400 -0.058 0.000 0.900 75 E CB 0.523 30.227 29.700 0.008 0.000 0.993 75 E HN 0.229 nan 8.360 nan 0.000 0.482 76 E N 1.452 121.560 120.200 -0.154 0.000 2.324 76 E HA 0.022 4.376 4.350 0.006 0.000 0.271 76 E C -1.818 174.679 176.600 -0.171 0.000 1.028 76 E CA -1.748 54.558 56.400 -0.156 0.000 0.890 76 E CB 1.032 30.612 29.700 -0.200 0.000 1.004 76 E HN 0.004 nan 8.360 nan 0.000 0.431 77 P HA -0.166 nan 4.420 nan 0.000 0.216 77 P C 1.162 178.403 177.300 -0.098 0.000 1.150 77 P CA 1.099 64.145 63.100 -0.090 0.000 0.837 77 P CB 0.343 32.011 31.700 -0.054 0.000 0.786 78 E N -0.416 119.730 120.200 -0.090 0.000 2.274 78 E HA -0.102 4.252 4.350 0.006 0.000 0.194 78 E C 1.843 178.369 176.600 -0.124 0.000 0.996 78 E CA 0.629 56.984 56.400 -0.075 0.000 0.840 78 E CB -0.420 29.255 29.700 -0.041 0.000 0.772 78 E HN 0.055 nan 8.360 nan 0.000 0.491 79 A N 1.340 124.014 122.820 -0.244 0.000 1.978 79 A HA -0.190 4.134 4.320 0.006 0.000 0.220 79 A C 2.023 179.460 177.584 -0.245 0.000 1.170 79 A CA 1.166 52.962 52.037 -0.402 0.000 0.636 79 A CB -0.409 17.998 19.000 -0.988 0.000 0.810 79 A HN 0.204 nan 8.150 nan 0.000 0.448 80 R N -0.698 119.695 120.500 -0.179 0.000 2.159 80 R HA -0.040 4.304 4.340 0.006 0.000 0.237 80 R C 1.856 178.128 176.300 -0.047 0.000 1.131 80 R CA 1.188 57.228 56.100 -0.099 0.000 0.982 80 R CB -0.470 29.782 30.300 -0.080 0.000 0.868 80 R HN 0.502 nan 8.270 nan 0.000 0.453 81 L N 0.239 121.439 121.223 -0.038 0.000 2.156 81 L HA -0.114 4.229 4.340 0.006 0.000 0.208 81 L C 2.210 179.093 176.870 0.022 0.000 1.095 81 L CA 0.768 55.605 54.840 -0.004 0.000 0.770 81 L CB -0.062 41.998 42.059 0.001 0.000 0.914 81 L HN 0.032 nan 8.230 nan 0.000 0.439 82 V N -0.282 119.654 119.914 0.036 0.000 2.323 82 V HA -0.076 4.048 4.120 0.006 0.000 0.244 82 V C 1.736 177.891 176.094 0.100 0.000 1.041 82 V CA 1.516 63.876 62.300 0.101 0.000 1.025 82 V CB -0.901 31.038 31.823 0.193 0.000 0.656 82 V HN 0.689 nan 8.190 nan 0.000 0.451 83 G N 0.154 109.002 108.800 0.080 0.000 2.160 83 G HA2 -0.256 3.708 3.960 0.006 0.000 0.251 83 G HA3 -0.256 3.708 3.960 0.006 0.000 0.251 83 G C -0.054 174.913 174.900 0.111 0.000 1.008 83 G CA 0.482 45.623 45.100 0.069 0.000 0.724 83 G HN 0.445 nan 8.290 nan 0.000 0.514 84 L N 1.075 122.416 121.223 0.196 0.000 2.344 84 L HA 0.629 4.973 4.340 0.006 0.000 0.272 84 L C 1.439 178.451 176.870 0.238 0.000 1.035 84 L CA -0.453 54.502 54.840 0.192 0.000 0.807 84 L CB 1.645 43.825 42.059 0.200 0.000 1.237 84 L HN 0.391 nan 8.230 nan 0.000 0.442 85 S N 1.159 116.946 115.700 0.145 0.000 2.569 85 S HA -0.020 4.453 4.470 0.006 0.000 0.274 85 S C 0.973 175.628 174.600 0.092 0.000 1.353 85 S CA -0.487 57.790 58.200 0.129 0.000 1.023 85 S CB 0.645 63.885 63.200 0.065 0.000 0.876 85 S HN 0.591 nan 8.310 nan 0.000 0.540 86 L N 1.300 122.565 121.223 0.070 0.000 1.990 86 L HA -0.122 4.222 4.340 0.006 0.000 0.213 86 L C 2.494 179.305 176.870 -0.098 0.000 1.072 86 L CA 2.093 56.855 54.840 -0.129 0.000 0.755 86 L CB -1.193 40.863 42.059 -0.004 0.000 0.889 86 L HN 0.795 nan 8.230 nan 0.000 0.432 87 E N -0.091 120.089 120.200 -0.034 0.000 2.077 87 E HA -0.208 4.145 4.350 0.006 0.000 0.193 87 E C 1.972 178.544 176.600 -0.047 0.000 0.989 87 E CA 1.480 57.857 56.400 -0.038 0.000 0.800 87 E CB -0.477 29.210 29.700 -0.021 0.000 0.746 87 E HN 0.614 nan 8.360 nan 0.000 0.452 88 D N -0.253 120.134 120.400 -0.022 0.000 2.144 88 D HA -0.137 4.506 4.640 0.006 0.000 0.200 88 D C 1.843 178.115 176.300 -0.047 0.000 0.978 88 D CA 0.623 54.610 54.000 -0.022 0.000 0.833 88 D CB -0.485 40.323 40.800 0.013 0.000 0.961 88 D HN 0.243 nan 8.370 nan 0.000 0.470 89 Y N 1.436 121.634 120.300 -0.170 0.000 2.128 89 Y HA -0.176 4.378 4.550 0.007 0.000 0.284 89 Y C 2.036 177.822 175.900 -0.190 0.000 1.154 89 Y CA 1.420 59.382 58.100 -0.230 0.000 1.149 89 Y CB -0.454 37.645 38.460 -0.602 0.000 0.976 89 Y HN -0.086 nan 8.280 nan 0.000 0.505 90 L N 0.203 121.220 121.223 -0.342 0.000 2.046 90 L HA -0.199 4.145 4.340 0.006 0.000 0.208 90 L C 2.536 179.234 176.870 -0.286 0.000 1.077 90 L CA 1.763 56.394 54.840 -0.348 0.000 0.747 90 L CB -0.579 41.398 42.059 -0.137 0.000 0.896 90 L HN 0.150 nan 8.230 nan 0.000 0.432 91 K N 0.700 120.984 120.400 -0.193 0.000 2.032 91 K HA -0.241 4.083 4.320 0.006 0.000 0.209 91 K C 2.226 178.734 176.600 -0.154 0.000 1.048 91 K CA 1.623 57.828 56.287 -0.137 0.000 0.927 91 K CB -0.207 32.239 32.500 -0.090 0.000 0.712 91 K HN 0.065 nan 8.250 nan 0.000 0.441 92 R N -0.357 120.027 120.500 -0.194 0.000 2.066 92 R HA -0.080 4.264 4.340 0.006 0.000 0.232 92 R C 2.342 178.518 176.300 -0.207 0.000 1.131 92 R CA 1.677 57.674 56.100 -0.171 0.000 0.955 92 R CB -0.337 29.876 30.300 -0.144 0.000 0.851 92 R HN 0.302 nan 8.270 nan 0.000 0.432 93 M N 0.877 120.240 119.600 -0.394 0.000 2.108 93 M HA -0.161 4.323 4.480 0.006 0.000 0.261 93 M C 1.705 177.899 176.300 -0.177 0.000 1.066 93 M CA 1.721 56.821 55.300 -0.334 0.000 1.107 93 M CB -0.325 31.890 32.600 -0.642 0.000 1.356 93 M HN 0.297 nan 8.290 nan 0.000 0.406 94 L N -0.040 121.071 121.223 -0.187 0.000 2.554 94 L HA 0.025 4.369 4.340 0.006 0.000 0.226 94 L C 0.882 177.713 176.870 -0.064 0.000 1.137 94 L CA -0.449 54.317 54.840 -0.124 0.000 0.863 94 L CB -0.250 41.739 42.059 -0.118 0.000 0.985 94 L HN 0.094 nan 8.230 nan 0.000 0.451 95 S N 0.036 115.702 115.700 -0.057 0.000 2.568 95 S HA 0.007 4.481 4.470 0.006 0.000 0.282 95 S C -0.033 174.584 174.600 0.029 0.000 1.338 95 S CA -0.599 57.591 58.200 -0.017 0.000 1.045 95 S CB 0.370 63.555 63.200 -0.025 0.000 0.873 95 S HN 0.139 nan 8.310 nan 0.000 0.516 96 D N 3.036 123.466 120.400 0.050 0.000 2.455 96 D HA 0.046 4.690 4.640 0.006 0.000 0.241 96 D C 0.739 177.097 176.300 0.097 0.000 1.138 96 D CA 0.457 54.512 54.000 0.092 0.000 0.877 96 D CB 0.066 40.922 40.800 0.092 0.000 1.187 96 D HN 0.533 nan 8.370 nan 0.000 0.451 97 N N 0.135 118.911 118.700 0.127 0.000 2.753 97 N HA -0.253 4.491 4.740 0.006 0.000 0.251 97 N C -0.074 175.570 175.510 0.224 0.000 1.097 97 N CA 0.686 53.831 53.050 0.158 0.000 0.786 97 N CB -1.070 37.499 38.487 0.137 0.000 1.137 97 N HN 0.532 nan 8.380 nan 0.000 0.566 98 E N 0.696 121.010 120.200 0.190 0.000 2.324 98 E HA 0.082 4.435 4.350 0.006 0.000 0.271 98 E C -0.199 176.641 176.600 0.400 0.000 1.028 98 E CA -0.393 56.123 56.400 0.194 0.000 0.890 98 E CB 0.315 30.071 29.700 0.093 0.000 1.004 98 E HN 0.040 nan 8.360 nan 0.000 0.431 99 W N 3.372 124.738 121.300 0.109 0.000 2.223 99 W HA 0.305 4.968 4.660 0.005 0.000 0.334 99 W C 1.046 177.607 176.519 0.070 0.000 1.334 99 W CA -0.296 57.117 57.345 0.113 0.000 1.246 99 W CB 0.144 29.657 29.460 0.089 0.000 1.184 99 W HN 0.619 nan 8.180 nan 0.000 0.563 100 G N 1.413 110.280 108.800 0.112 0.000 2.557 100 G HA2 0.615 4.579 3.960 0.006 0.000 0.292 100 G HA3 0.615 4.579 3.960 0.006 0.000 0.292 100 G C -0.566 173.989 174.900 -0.575 0.000 1.237 100 G CA -0.092 44.720 45.100 -0.481 0.000 0.978 100 G HN 0.645 nan 8.290 nan 0.000 0.498 101 S N -3.059 111.975 115.700 -1.110 0.000 2.655 101 S HA 0.370 4.844 4.470 0.006 0.000 0.266 101 S C 1.112 175.284 174.600 -0.714 0.000 1.149 101 S CA 0.486 58.337 58.200 -0.582 0.000 0.818 101 S CB 0.696 63.787 63.200 -0.182 0.000 1.130 101 S HN 1.194 nan 8.310 nan 0.000 0.476 102 T N -0.090 114.262 114.554 -0.336 0.000 2.822 102 T HA -0.143 4.210 4.350 0.006 0.000 0.270 102 T C 1.741 176.153 174.700 -0.481 0.000 1.064 102 T CA 1.694 63.588 62.100 -0.343 0.000 1.131 102 T CB -0.716 68.156 68.868 0.006 0.000 0.858 102 T HN 0.691 nan 8.240 nan 0.000 0.483 103 L N 1.438 122.484 121.223 -0.296 0.000 2.027 103 L HA 0.075 4.419 4.340 0.006 0.000 0.206 103 L C 2.323 179.051 176.870 -0.238 0.000 1.074 103 L CA 1.794 56.503 54.840 -0.219 0.000 0.745 103 L CB -0.785 41.223 42.059 -0.086 0.000 0.898 103 L HN 0.080 nan 8.230 nan 0.000 0.433 104 E N 0.046 120.092 120.200 -0.256 0.000 2.150 104 E HA -0.068 4.285 4.350 0.006 0.000 0.193 104 E C 2.228 178.754 176.600 -0.124 0.000 0.985 104 E CA 1.228 57.555 56.400 -0.123 0.000 0.814 104 E CB -0.518 29.124 29.700 -0.097 0.000 0.752 104 E HN 0.615 nan 8.360 nan 0.000 0.466 105 A N 0.898 123.528 122.820 -0.318 0.000 1.908 105 A HA -0.249 4.075 4.320 0.006 0.000 0.218 105 A C 2.330 179.609 177.584 -0.509 0.000 1.181 105 A CA 2.191 54.046 52.037 -0.304 0.000 0.627 105 A CB -0.929 17.776 19.000 -0.492 0.000 0.818 105 A HN 0.367 nan 8.150 nan 0.000 0.445 106 S N -0.320 114.914 115.700 -0.776 0.000 2.368 106 S HA -0.166 4.308 4.470 0.006 0.000 0.225 106 S C 2.022 176.495 174.600 -0.211 0.000 1.030 106 S CA 1.761 59.684 58.200 -0.462 0.000 0.999 106 S CB -0.602 62.407 63.200 -0.318 0.000 0.844 106 S HN 0.518 nan 8.310 nan 0.000 0.459 107 M N 0.781 120.290 119.600 -0.151 0.000 2.200 107 M HA 0.138 4.622 4.480 0.006 0.000 0.265 107 M C 2.233 178.528 176.300 -0.007 0.000 1.066 107 M CA 1.104 56.378 55.300 -0.043 0.000 1.127 107 M CB -0.578 32.077 32.600 0.092 0.000 1.379 107 M HN 0.281 nan 8.290 nan 0.000 0.420 108 L N -0.046 121.181 121.223 0.006 0.000 2.093 108 L HA -0.125 4.218 4.340 0.006 0.000 0.208 108 L C 2.869 179.737 176.870 -0.003 0.000 1.085 108 L CA 0.917 55.779 54.840 0.036 0.000 0.755 108 L CB -0.802 41.298 42.059 0.067 0.000 0.904 108 L HN 0.286 nan 8.230 nan 0.000 0.435 109 A N 0.378 123.173 122.820 -0.041 0.000 1.908 109 A HA -0.242 4.082 4.320 0.006 0.000 0.218 109 A C 2.319 179.869 177.584 -0.057 0.000 1.181 109 A CA 1.840 53.860 52.037 -0.029 0.000 0.627 109 A CB -0.318 18.685 19.000 0.005 0.000 0.818 109 A HN 0.344 nan 8.150 nan 0.000 0.445 110 K N -0.911 119.401 120.400 -0.148 0.000 2.031 110 K HA -0.129 4.195 4.320 0.006 0.000 0.205 110 K C 2.153 178.730 176.600 -0.038 0.000 1.049 110 K CA 1.435 57.579 56.287 -0.240 0.000 0.939 110 K CB -0.102 31.924 32.500 -0.791 0.000 0.717 110 K HN 0.515 nan 8.250 nan 0.000 0.438 111 E N 1.096 121.339 120.200 0.070 0.000 2.072 111 E HA -0.100 4.253 4.350 0.006 0.000 0.191 111 E C 1.723 178.380 176.600 0.096 0.000 0.985 111 E CA 1.417 57.927 56.400 0.183 0.000 0.801 111 E CB 0.081 29.893 29.700 0.186 0.000 0.750 111 E HN 0.193 nan 8.360 nan 0.000 0.452 112 M N -1.149 118.486 119.600 0.060 0.000 2.541 112 M HA 0.211 4.695 4.480 0.006 0.000 0.252 112 M C 0.966 177.292 176.300 0.044 0.000 1.125 112 M CA 0.661 55.993 55.300 0.053 0.000 1.091 112 M CB 0.542 33.171 32.600 0.049 0.000 1.420 112 M HN 0.266 nan 8.290 nan 0.000 0.486 113 G N 3.358 112.177 108.800 0.031 0.000 2.298 113 G HA2 -0.224 3.739 3.960 0.006 0.000 0.287 113 G HA3 -0.224 3.739 3.960 0.006 0.000 0.287 113 G C -0.146 174.764 174.900 0.016 0.000 1.075 113 G CA 0.479 45.592 45.100 0.022 0.000 0.960 113 G HN 0.645 nan 8.290 nan 0.000 0.502 114 I N -3.821 116.755 120.570 0.009 0.000 3.145 114 I HA 0.897 5.071 4.170 0.006 0.000 0.313 114 I C -0.158 175.955 176.117 -0.007 0.000 1.122 114 I CA -1.295 60.009 61.300 0.006 0.000 0.987 114 I CB 2.230 40.238 38.000 0.013 0.000 1.236 114 I HN -0.033 nan 8.210 nan 0.000 0.453 115 T N 3.849 118.392 114.554 -0.018 0.000 2.797 115 T HA 0.640 4.994 4.350 0.006 0.000 0.279 115 T C -0.333 174.350 174.700 -0.028 0.000 0.991 115 T CA -0.217 61.857 62.100 -0.044 0.000 0.979 115 T CB 1.091 69.894 68.868 -0.108 0.000 0.943 115 T HN 0.353 nan 8.240 nan 0.000 0.444 116 I N 3.889 124.464 120.570 0.008 0.000 2.406 116 I HA 0.491 4.665 4.170 0.006 0.000 0.290 116 I C -0.507 175.617 176.117 0.013 0.000 0.999 116 I CA -0.787 60.531 61.300 0.031 0.000 1.124 116 I CB 1.591 39.630 38.000 0.065 0.000 1.289 116 I HN 0.440 nan 8.210 nan 0.000 0.441 117 I N 6.890 127.414 120.570 -0.077 0.000 2.441 117 I HA 0.446 4.620 4.170 0.006 0.000 0.295 117 I C -0.494 175.505 176.117 -0.196 0.000 0.994 117 I CA -0.574 60.577 61.300 -0.249 0.000 1.144 117 I CB 2.012 39.754 38.000 -0.430 0.000 1.314 117 I HN 0.366 nan 8.210 nan 0.000 0.445 118 I N 5.001 125.468 120.570 -0.171 0.000 2.355 118 I HA 0.245 4.418 4.170 0.006 0.000 0.288 118 I C -1.092 174.961 176.117 -0.107 0.000 0.999 118 I CA -0.339 60.964 61.300 0.005 0.000 1.163 118 I CB 0.965 39.095 38.000 0.216 0.000 1.316 118 I HN 0.464 nan 8.210 nan 0.000 0.454 119 W N 4.926 126.321 121.300 0.159 0.000 2.361 119 W HA 0.434 5.097 4.660 0.006 0.000 0.309 119 W C 0.581 177.159 176.519 0.099 0.000 1.122 119 W CA -0.526 56.885 57.345 0.111 0.000 1.208 119 W CB 1.594 31.075 29.460 0.036 0.000 1.246 119 W HN 0.265 nan 8.180 nan 0.000 0.490 120 T N 3.535 118.278 114.554 0.315 0.000 2.823 120 T HA 0.562 4.915 4.350 0.006 0.000 0.279 120 T C -0.673 174.094 174.700 0.113 0.000 0.998 120 T CA -0.649 61.585 62.100 0.223 0.000 0.994 120 T CB 0.441 69.461 68.868 0.252 0.000 0.960 120 T HN 0.297 nan 8.240 nan 0.000 0.448 121 V N 2.673 122.610 119.914 0.039 0.000 2.630 121 V HA 0.973 5.097 4.120 0.006 0.000 0.305 121 V C 0.471 176.544 176.094 -0.034 0.000 1.046 121 V CA -1.178 61.105 62.300 -0.027 0.000 0.934 121 V CB 0.806 32.593 31.823 -0.060 0.000 1.003 121 V HN 1.072 nan 8.190 nan 0.000 0.451 122 A N 3.022 125.817 122.820 -0.041 0.000 2.246 122 A HA 0.826 5.150 4.320 0.006 0.000 0.291 122 A C 1.529 179.087 177.584 -0.043 0.000 1.103 122 A CA -0.079 51.938 52.037 -0.033 0.000 0.844 122 A CB 0.631 19.614 19.000 -0.028 0.000 1.136 122 A HN 1.895 nan 8.150 nan 0.000 0.500 123 A N -0.188 122.611 122.820 -0.035 0.000 2.121 123 A HA 0.011 4.335 4.320 0.006 0.000 0.218 123 A C 2.041 179.603 177.584 -0.036 0.000 1.154 123 A CA 1.998 54.014 52.037 -0.036 0.000 0.679 123 A CB -0.893 18.091 19.000 -0.028 0.000 0.795 123 A HN 1.522 nan 8.150 nan 0.000 0.458 124 S N -2.043 113.635 115.700 -0.036 0.000 2.603 124 S HA 0.105 4.579 4.470 0.006 0.000 0.220 124 S C 0.770 175.343 174.600 -0.045 0.000 0.967 124 S CA 0.984 59.162 58.200 -0.036 0.000 0.920 124 S CB 0.056 63.237 63.200 -0.032 0.000 0.773 124 S HN 0.534 nan 8.310 nan 0.000 0.529 125 D N 0.758 121.126 120.400 -0.054 0.000 2.139 125 D HA -0.174 4.470 4.640 0.006 0.000 0.166 125 D C -0.123 176.124 176.300 -0.089 0.000 1.145 125 D CA 1.762 55.725 54.000 -0.063 0.000 1.097 125 D CB -1.640 39.130 40.800 -0.051 0.000 1.164 125 D HN 0.854 nan 8.370 nan 0.000 0.513 126 E N 0.455 120.594 120.200 -0.101 0.000 2.349 126 E HA 0.452 4.806 4.350 0.006 0.000 0.262 126 E C 0.202 176.672 176.600 -0.218 0.000 1.088 126 E CA -0.839 55.464 56.400 -0.163 0.000 0.899 126 E CB 1.536 31.157 29.700 -0.130 0.000 1.044 126 E HN 0.036 nan 8.360 nan 0.000 0.420 127 V N 2.017 121.676 119.914 -0.425 0.000 2.555 127 V HA -0.035 4.089 4.120 0.006 0.000 0.286 127 V C 1.093 177.046 176.094 -0.235 0.000 1.044 127 V CA 0.363 62.409 62.300 -0.424 0.000 1.026 127 V CB 0.575 31.793 31.823 -1.009 0.000 0.981 127 V HN 0.944 nan 8.190 nan 0.000 0.480 128 E N 3.707 123.873 120.200 -0.057 0.000 2.485 128 E HA 0.579 4.933 4.350 0.006 0.000 0.213 128 E C 0.292 176.940 176.600 0.081 0.000 0.923 128 E CA 0.285 56.690 56.400 0.009 0.000 1.054 128 E CB 1.068 30.771 29.700 0.006 0.000 1.077 128 E HN 0.668 nan 8.360 nan 0.000 0.509 129 A N 0.490 123.401 122.820 0.151 0.000 2.605 129 A HA 0.703 5.027 4.320 0.006 0.000 0.294 129 A C -0.718 177.043 177.584 0.295 0.000 1.062 129 A CA -0.313 51.835 52.037 0.185 0.000 0.682 129 A CB 1.748 20.811 19.000 0.105 0.000 1.278 129 A HN 0.195 nan 8.150 nan 0.000 0.410 130 G N 0.086 108.985 108.800 0.166 0.000 2.571 130 G HA2 0.642 4.606 3.960 0.006 0.000 0.304 130 G HA3 0.642 4.606 3.960 0.006 0.000 0.304 130 G C -1.126 173.770 174.900 -0.006 0.000 1.314 130 G CA -0.542 44.486 45.100 -0.121 0.000 0.975 130 G HN 0.716 nan 8.290 nan 0.000 0.485 131 I N 0.798 121.310 120.570 -0.097 0.000 2.433 131 I HA 0.456 4.630 4.170 0.006 0.000 0.292 131 I C -0.171 175.719 176.117 -0.378 0.000 1.001 131 I CA -0.789 60.415 61.300 -0.160 0.000 1.119 131 I CB 2.385 40.281 38.000 -0.173 0.000 1.289 131 I HN 0.316 nan 8.210 nan 0.000 0.438 132 K N 6.049 126.117 120.400 -0.553 0.000 2.345 132 K HA 0.573 4.897 4.320 0.006 0.000 0.255 132 K C -1.728 174.464 176.600 -0.680 0.000 0.934 132 K CA -0.467 55.419 56.287 -0.668 0.000 0.801 132 K CB 1.256 33.071 32.500 -1.142 0.000 1.137 132 K HN 0.343 nan 8.250 nan 0.000 0.424 133 F N 2.960 122.818 119.950 -0.153 0.000 2.347 133 F HA 0.554 5.085 4.527 0.007 0.000 0.366 133 F C 0.700 176.441 175.800 -0.099 0.000 1.107 133 F CA -0.017 57.931 58.000 -0.088 0.000 1.058 133 F CB 1.822 40.770 39.000 -0.086 0.000 1.236 133 F HN 0.797 nan 8.300 nan 0.000 0.456 134 G N 2.872 111.713 108.800 0.069 0.000 2.570 134 G HA2 -0.128 3.836 3.960 0.006 0.000 0.686 134 G HA3 -0.128 3.836 3.960 0.006 0.000 0.686 134 G C -0.454 174.394 174.900 -0.086 0.000 1.257 134 G CA -0.915 44.188 45.100 0.005 0.000 0.846 134 G HN 0.428 nan 8.290 nan 0.000 0.627 135 D N -0.017 120.327 120.400 -0.094 0.000 2.350 135 D HA 0.230 4.874 4.640 0.006 0.000 0.213 135 D C 1.745 177.874 176.300 -0.284 0.000 1.031 135 D CA 1.037 54.925 54.000 -0.186 0.000 0.861 135 D CB 0.139 40.918 40.800 -0.036 0.000 0.926 135 D HN 0.785 nan 8.370 nan 0.000 0.520 136 G N 1.145 109.807 108.800 -0.230 0.000 2.594 136 G HA2 0.233 4.197 3.960 0.006 0.000 0.243 136 G HA3 0.233 4.197 3.960 0.006 0.000 0.243 136 G C 0.182 174.931 174.900 -0.252 0.000 1.229 136 G CA -0.357 44.639 45.100 -0.174 0.000 0.843 136 G HN 0.037 nan 8.290 nan 0.000 0.578 137 D N -1.005 119.328 120.400 -0.112 0.000 2.451 137 D HA 0.051 4.694 4.640 0.006 0.000 0.259 137 D C 1.450 177.740 176.300 -0.016 0.000 1.201 137 D CA -0.604 53.361 54.000 -0.060 0.000 1.028 137 D CB 0.895 41.755 40.800 0.100 0.000 1.095 137 D HN 0.189 nan 8.370 nan 0.000 0.539 138 V N -0.282 119.638 119.914 0.010 0.000 2.594 138 V HA -0.177 3.946 4.120 0.006 0.000 0.253 138 V C 1.647 177.675 176.094 -0.110 0.000 1.069 138 V CA 1.505 63.796 62.300 -0.015 0.000 1.082 138 V CB -0.857 30.950 31.823 -0.026 0.000 0.680 138 V HN 0.507 nan 8.190 nan 0.000 0.469 139 F N -0.106 119.911 119.950 0.112 0.000 2.456 139 F HA 0.003 4.534 4.527 0.006 0.000 0.298 139 F C 2.426 178.274 175.800 0.080 0.000 1.104 139 F CA 1.501 59.558 58.000 0.094 0.000 1.435 139 F CB -0.780 38.256 39.000 0.061 0.000 1.078 139 F HN 0.073 nan 8.300 nan 0.000 0.546 140 T N -0.620 114.053 114.554 0.199 0.000 3.044 140 T HA 0.292 4.646 4.350 0.006 0.000 0.255 140 T C 1.148 175.895 174.700 0.078 0.000 1.073 140 T CA 0.462 62.632 62.100 0.116 0.000 1.125 140 T CB -0.288 68.621 68.868 0.068 0.000 0.908 140 T HN 0.131 nan 8.240 nan 0.000 0.480 141 A N 1.238 124.095 122.820 0.061 0.000 2.406 141 A HA 0.469 4.793 4.320 0.006 0.000 0.243 141 A C 0.085 177.715 177.584 0.075 0.000 1.082 141 A CA -0.276 51.780 52.037 0.032 0.000 0.786 141 A CB 0.260 19.255 19.000 -0.008 0.000 1.029 141 A HN 0.198 nan 8.150 nan 0.000 0.495 142 V N 3.892 123.833 119.914 0.046 0.000 2.389 142 V HA 0.101 4.224 4.120 0.006 0.000 0.264 142 V C 0.034 176.163 176.094 0.058 0.000 1.049 142 V CA -0.366 61.965 62.300 0.051 0.000 0.932 142 V CB 0.145 31.974 31.823 0.009 0.000 1.011 142 V HN 0.806 nan 8.190 nan 0.000 0.475 143 N N 5.319 124.090 118.700 0.118 0.000 2.422 143 N HA 0.475 5.219 4.740 0.006 0.000 0.266 143 N C -0.933 174.647 175.510 0.117 0.000 1.007 143 N CA -0.538 52.605 53.050 0.155 0.000 0.941 143 N CB 2.284 40.928 38.487 0.262 0.000 1.115 143 N HN 0.322 nan 8.380 nan 0.000 0.492 144 L N 2.026 123.325 121.223 0.127 0.000 2.330 144 L HA 0.505 4.849 4.340 0.006 0.000 0.271 144 L C -0.447 176.586 176.870 0.271 0.000 1.013 144 L CA -0.818 54.123 54.840 0.168 0.000 0.816 144 L CB 1.578 43.729 42.059 0.153 0.000 1.287 144 L HN 0.378 nan 8.230 nan 0.000 0.435 145 L N 2.765 124.145 121.223 0.262 0.000 2.305 145 L HA 0.405 4.748 4.340 0.006 0.000 0.284 145 L C -0.669 176.357 176.870 0.260 0.000 1.013 145 L CA -0.004 54.980 54.840 0.241 0.000 0.819 145 L CB 0.725 42.863 42.059 0.131 0.000 1.227 145 L HN 0.573 nan 8.230 nan 0.000 0.417 146 H N 4.220 123.347 119.070 0.095 0.000 2.519 146 H HA 0.620 5.180 4.556 0.006 0.000 0.316 146 H C -1.098 174.162 175.328 -0.113 0.000 1.065 146 H CA -0.105 55.850 56.048 -0.155 0.000 1.264 146 H CB 1.180 30.839 29.762 -0.172 0.000 1.413 146 H HN 0.800 nan 8.280 nan 0.000 0.465 147 S N 2.183 117.612 115.700 -0.450 0.000 2.595 147 S HA 0.481 4.955 4.470 0.006 0.000 0.281 147 S C 0.771 175.140 174.600 -0.385 0.000 1.117 147 S CA -0.277 57.733 58.200 -0.317 0.000 0.873 147 S CB 1.694 64.807 63.200 -0.145 0.000 1.108 147 S HN 0.867 nan 8.310 nan 0.000 0.477 148 G N 0.904 109.547 108.800 -0.262 0.000 2.180 148 G HA2 -0.350 3.614 3.960 0.006 0.000 0.263 148 G HA3 -0.350 3.614 3.960 0.006 0.000 0.263 148 G C 0.444 175.209 174.900 -0.225 0.000 0.989 148 G CA 0.690 45.669 45.100 -0.202 0.000 0.692 148 G HN 1.256 nan 8.290 nan 0.000 0.526 149 Q N -2.392 117.192 119.800 -0.360 0.000 2.422 149 Q HA -0.304 4.040 4.340 0.006 0.000 0.245 149 Q C 1.401 177.258 176.000 -0.239 0.000 0.922 149 Q CA 2.193 57.823 55.803 -0.288 0.000 1.192 149 Q CB -1.996 26.723 28.738 -0.031 0.000 1.641 149 Q HN 1.558 nan 8.270 nan 0.000 0.552 150 T N -5.517 108.778 114.554 -0.430 0.000 3.412 150 T HA 0.258 4.612 4.350 0.006 0.000 0.305 150 T C -0.502 173.837 174.700 -0.602 0.000 0.892 150 T CA 0.073 61.908 62.100 -0.441 0.000 0.936 150 T CB 0.304 69.043 68.868 -0.215 0.000 1.202 150 T HN 0.406 nan 8.240 nan 0.000 0.621 151 H N -0.307 118.353 119.070 -0.682 0.000 2.974 151 H HA 0.631 5.191 4.556 0.006 0.000 0.366 151 H C -2.074 172.961 175.328 -0.488 0.000 1.155 151 H CA -0.864 54.893 56.048 -0.485 0.000 1.186 151 H CB 1.394 30.974 29.762 -0.303 0.000 1.799 151 H HN 0.125 nan 8.280 nan 0.000 0.541 152 F N 2.794 122.450 119.950 -0.489 0.000 2.482 152 F HA 0.371 4.901 4.527 0.006 0.000 0.331 152 F C -0.172 175.492 175.800 -0.227 0.000 1.115 152 F CA -0.549 57.343 58.000 -0.180 0.000 0.955 152 F CB 1.601 40.555 39.000 -0.077 0.000 1.136 152 F HN 0.459 nan 8.300 nan 0.000 0.452 153 D N 0.993 121.514 120.400 0.201 0.000 2.414 153 D HA 0.655 5.299 4.640 0.006 0.000 0.241 153 D C -0.676 175.699 176.300 0.125 0.000 1.008 153 D CA -0.519 53.575 54.000 0.157 0.000 1.001 153 D CB 2.311 43.220 40.800 0.182 0.000 1.277 153 D HN 0.553 nan 8.370 nan 0.000 0.538 154 A N 0.549 123.422 122.820 0.088 0.000 2.279 154 A HA 0.713 5.037 4.320 0.006 0.000 0.303 154 A C -0.577 177.063 177.584 0.094 0.000 1.108 154 A CA -0.382 51.700 52.037 0.074 0.000 0.830 154 A CB 0.505 19.539 19.000 0.056 0.000 1.106 154 A HN 0.470 nan 8.150 nan 0.000 0.493 155 L N 0.920 122.204 121.223 0.101 0.000 2.370 155 L HA 0.617 4.960 4.340 0.006 0.000 0.266 155 L C -0.047 176.967 176.870 0.241 0.000 1.002 155 L CA -0.548 54.373 54.840 0.134 0.000 0.818 155 L CB 2.192 44.211 42.059 -0.066 0.000 1.325 155 L HN 0.769 nan 8.230 nan 0.000 0.418 156 R N 2.103 122.802 120.500 0.331 0.000 2.599 156 R HA 0.583 4.926 4.340 0.006 0.000 0.295 156 R C -0.846 175.716 176.300 0.436 0.000 0.963 156 R CA -0.922 55.380 56.100 0.337 0.000 0.883 156 R CB 2.451 32.878 30.300 0.212 0.000 1.171 156 R HN 0.491 nan 8.270 nan 0.000 0.450 157 I N 3.737 124.517 120.570 0.350 0.000 2.710 157 I HA -0.073 4.101 4.170 0.006 0.000 0.286 157 I C 0.643 176.859 176.117 0.165 0.000 1.181 157 I CA 0.216 61.570 61.300 0.089 0.000 1.430 157 I CB 0.302 38.342 38.000 0.067 0.000 1.367 157 I HN 0.336 nan 8.210 nan 0.000 0.577 158 L N 8.711 130.048 121.223 0.189 0.000 2.461 158 L HA 0.075 4.419 4.340 0.006 0.000 0.272 158 L C -1.025 175.931 176.870 0.144 0.000 1.197 158 L CA -1.171 53.789 54.840 0.200 0.000 0.836 158 L CB 0.142 42.340 42.059 0.231 0.000 1.105 158 L HN 0.478 nan 8.230 nan 0.000 0.477 159 P HA -0.216 nan 4.420 nan 0.000 0.218 159 P C 1.019 178.269 177.300 -0.085 0.000 1.148 159 P CA 1.100 64.202 63.100 0.003 0.000 0.822 159 P CB -0.021 31.672 31.700 -0.012 0.000 0.784 160 Q N -0.621 119.021 119.800 -0.265 0.000 2.437 160 Q HA -0.095 4.249 4.340 0.006 0.000 0.210 160 Q C 0.991 176.697 176.000 -0.490 0.000 0.972 160 Q CA 1.235 56.777 55.803 -0.435 0.000 0.903 160 Q CB -0.898 27.485 28.738 -0.591 0.000 0.967 160 Q HN 0.267 nan 8.270 nan 0.000 0.486 161 F N 0.840 120.828 119.950 0.063 0.000 2.695 161 F HA 0.371 4.902 4.527 0.006 0.000 0.303 161 F C 0.348 176.234 175.800 0.143 0.000 1.091 161 F CA -0.177 57.901 58.000 0.130 0.000 1.300 161 F CB 0.354 39.465 39.000 0.185 0.000 1.071 161 F HN -0.061 nan 8.300 nan 0.000 0.578 162 E N 0.000 120.305 120.200 0.175 0.000 2.725 162 E HA 0.000 4.354 4.350 0.006 0.000 0.291 162 E CA 0.000 56.453 56.400 0.088 0.000 0.976 162 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 162 E HN 0.000 nan 8.360 nan 0.000 0.440