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 1dco_1_D DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFMTRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSMT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.308 175.328 -0.033 0.000 0.993 6 H CA 0.000 56.023 56.048 -0.042 0.000 1.023 6 H CB 0.000 29.736 29.762 -0.044 0.000 1.292 7 R N 2.225 122.794 120.500 0.116 0.000 2.788 7 R HA -0.171 4.169 4.340 0.000 0.000 0.258 7 R C -0.659 175.659 176.300 0.029 0.000 0.895 7 R CA 0.407 56.539 56.100 0.053 0.000 0.702 7 R CB -1.027 29.294 30.300 0.035 0.000 1.661 7 R HN 0.738 nan 8.270 nan 0.000 0.520 8 L N 2.361 123.592 121.223 0.013 0.000 2.781 8 L HA -0.262 4.078 4.340 0.000 0.000 0.308 8 L C 1.830 178.703 176.870 0.006 0.000 1.240 8 L CA 1.133 55.972 54.840 -0.002 0.000 0.873 8 L CB -0.021 42.033 42.059 -0.007 0.000 1.144 8 L HN 0.870 nan 8.230 nan 0.000 0.505 9 S N 2.978 118.678 115.700 -0.000 0.000 2.327 9 S HA 0.332 4.802 4.470 0.000 0.000 0.157 9 S C 0.805 175.408 174.600 0.005 0.000 1.227 9 S CA 0.108 58.310 58.200 0.004 0.000 1.907 9 S CB 0.135 63.335 63.200 0.000 0.000 0.563 9 S HN 0.742 nan 8.310 nan 0.000 0.377 10 A N 0.712 123.533 122.820 0.002 0.000 2.523 10 A HA 0.430 4.750 4.320 0.000 0.000 0.212 10 A C 1.802 179.387 177.584 0.001 0.000 2.213 10 A CA 0.556 52.596 52.037 0.004 0.000 1.683 10 A CB -1.332 17.671 19.000 0.004 0.000 1.169 10 A HN 0.717 nan 8.150 nan 0.000 0.397 11 E N 0.659 120.858 120.200 -0.001 0.000 2.271 11 E HA -0.343 4.008 4.350 0.000 0.000 0.209 11 E C 1.631 178.227 176.600 -0.006 0.000 1.046 11 E CA 2.139 58.538 56.400 -0.003 0.000 0.840 11 E CB -0.219 29.478 29.700 -0.004 0.000 0.738 11 E HN 0.746 nan 8.360 nan 0.000 0.470 12 E N 0.322 120.516 120.200 -0.009 0.000 2.028 12 E HA -0.182 4.168 4.350 0.000 0.000 0.190 12 E C 2.290 178.882 176.600 -0.012 0.000 0.984 12 E CA 0.733 57.124 56.400 -0.015 0.000 0.800 12 E CB -0.475 29.212 29.700 -0.021 0.000 0.758 12 E HN 0.295 nan 8.360 nan 0.000 0.448 13 R N 0.967 121.463 120.500 -0.006 0.000 2.133 13 R HA -0.176 4.164 4.340 0.000 0.000 0.247 13 R C 2.034 178.335 176.300 0.001 0.000 1.151 13 R CA 1.901 58.000 56.100 -0.001 0.000 0.971 13 R CB -1.057 29.249 30.300 0.009 0.000 0.866 13 R HN 0.494 nan 8.270 nan 0.000 0.447 14 D N 0.333 120.734 120.400 0.001 0.000 2.336 14 D HA 0.036 4.676 4.640 0.000 0.000 0.228 14 D C 1.368 177.667 176.300 -0.001 0.000 1.120 14 D CA 0.026 54.027 54.000 0.003 0.000 0.839 14 D CB 0.173 40.975 40.800 0.005 0.000 0.932 14 D HN 0.373 nan 8.370 nan 0.000 0.509 15 Q N -1.302 118.494 119.800 -0.006 0.000 2.586 15 Q HA 0.240 4.580 4.340 0.000 0.000 0.243 15 Q C 1.862 177.854 176.000 -0.012 0.000 0.846 15 Q CA -0.120 55.677 55.803 -0.009 0.000 0.959 15 Q CB 0.697 29.427 28.738 -0.013 0.000 1.227 15 Q HN 0.502 nan 8.270 nan 0.000 0.611 16 L N 0.203 121.415 121.223 -0.018 0.000 2.116 16 L HA 0.005 4.345 4.340 0.000 0.000 0.200 16 L C 2.199 179.053 176.870 -0.027 0.000 1.084 16 L CA 0.480 55.303 54.840 -0.028 0.000 0.766 16 L CB -0.497 41.538 42.059 -0.039 0.000 0.930 16 L HN 0.149 nan 8.230 nan 0.000 0.453 17 L N 0.389 121.601 121.223 -0.018 0.000 1.997 17 L HA -0.196 4.144 4.340 0.000 0.000 0.216 17 L C -0.242 176.634 176.870 0.009 0.000 1.074 17 L CA 1.858 56.694 54.840 -0.006 0.000 0.763 17 L CB -1.938 40.128 42.059 0.011 0.000 0.890 17 L HN 0.227 nan 8.230 nan 0.000 0.434 18 P HA -0.211 nan 4.420 nan 0.000 0.217 18 P C 0.840 178.152 177.300 0.021 0.000 1.158 18 P CA 1.872 64.982 63.100 0.016 0.000 0.887 18 P CB -0.395 31.311 31.700 0.010 0.000 0.792 19 N N 0.106 118.813 118.700 0.012 0.000 2.094 19 N HA -0.139 4.601 4.740 0.000 0.000 0.191 19 N C 2.020 177.556 175.510 0.043 0.000 1.023 19 N CA 1.172 54.233 53.050 0.019 0.000 0.857 19 N CB -1.221 37.269 38.487 0.005 0.000 1.013 19 N HN 0.280 nan 8.380 nan 0.000 0.426 20 L N 0.532 121.775 121.223 0.034 0.000 2.044 20 L HA -0.003 4.337 4.340 0.000 0.000 0.205 20 L C 2.744 179.726 176.870 0.186 0.000 1.075 20 L CA 0.817 55.711 54.840 0.090 0.000 0.747 20 L CB -0.351 41.664 42.059 -0.073 0.000 0.903 20 L HN 0.090 nan 8.230 nan 0.000 0.435 21 R N 0.337 120.900 120.500 0.105 0.000 2.091 21 R HA -0.203 4.137 4.340 0.000 0.000 0.238 21 R C 2.334 178.663 176.300 0.048 0.000 1.136 21 R CA 1.533 57.677 56.100 0.073 0.000 0.959 21 R CB -0.392 29.932 30.300 0.040 0.000 0.856 21 R HN 0.384 nan 8.270 nan 0.000 0.437 22 A N 0.341 123.188 122.820 0.045 0.000 1.958 22 A HA -0.165 4.155 4.320 0.000 0.000 0.221 22 A C 1.952 179.553 177.584 0.028 0.000 1.178 22 A CA 2.056 54.110 52.037 0.028 0.000 0.642 22 A CB -0.411 18.605 19.000 0.026 0.000 0.816 22 A HN 0.263 nan 8.150 nan 0.000 0.453 23 V N -3.224 116.733 119.914 0.072 0.000 3.633 23 V HA 0.515 4.635 4.120 0.000 0.000 0.283 23 V C 1.431 177.511 176.094 -0.023 0.000 1.305 23 V CA 0.529 62.867 62.300 0.064 0.000 1.153 23 V CB -0.990 30.913 31.823 0.134 0.000 0.950 23 V HN 1.324 nan 8.190 nan 0.000 0.432 24 G N -1.116 107.645 108.800 -0.064 0.000 2.184 24 G HA2 -0.225 3.735 3.960 0.000 0.000 0.206 24 G HA3 -0.225 3.735 3.960 0.000 0.000 0.206 24 G C -0.363 174.327 174.900 -0.351 0.000 0.995 24 G CA -0.514 44.446 45.100 -0.234 0.000 0.651 24 G HN 0.476 nan 8.290 nan 0.000 0.511 25 W N 1.753 122.931 121.300 -0.204 0.000 2.388 25 W HA 0.640 5.300 4.660 0.000 0.000 0.308 25 W C 0.594 176.937 176.519 -0.293 0.000 1.263 25 W CA -0.370 56.824 57.345 -0.253 0.000 1.286 25 W CB 0.316 29.701 29.460 -0.124 0.000 1.294 25 W HN 0.161 nan 8.180 nan 0.000 0.493 26 N N 1.666 120.117 118.700 -0.415 0.000 2.482 26 N HA 0.234 4.974 4.740 0.000 0.000 0.279 26 N C -0.620 174.844 175.510 -0.075 0.000 1.182 26 N CA -0.724 52.141 53.050 -0.310 0.000 0.969 26 N CB 0.886 39.113 38.487 -0.433 0.000 1.201 26 N HN 0.384 nan 8.380 nan 0.000 0.523 27 E N 0.684 120.969 120.200 0.143 0.000 2.249 27 E HA 0.219 4.570 4.350 0.000 0.000 0.280 27 E C -0.846 176.020 176.600 0.443 0.000 1.016 27 E CA -0.617 55.939 56.400 0.259 0.000 0.830 27 E CB 1.206 31.008 29.700 0.170 0.000 1.081 27 E HN 0.299 nan 8.360 nan 0.000 0.395 28 L N 2.691 124.186 121.223 0.452 0.000 2.417 28 L HA 0.085 4.426 4.340 0.000 0.000 0.268 28 L C 0.155 177.125 176.870 0.167 0.000 1.158 28 L CA 0.260 55.290 54.840 0.317 0.000 0.819 28 L CB 0.774 42.975 42.059 0.237 0.000 1.112 28 L HN 0.470 nan 8.230 nan 0.000 0.458 29 E N 3.498 123.748 120.200 0.083 0.000 2.105 29 E HA 0.294 4.644 4.350 0.000 0.000 0.285 29 E C 0.322 176.943 176.600 0.036 0.000 1.055 29 E CA 0.527 56.961 56.400 0.057 0.000 0.843 29 E CB 0.511 30.232 29.700 0.034 0.000 1.067 29 E HN 0.881 nan 8.360 nan 0.000 0.398 30 G N 5.051 113.879 108.800 0.048 0.000 2.204 30 G HA2 -0.210 3.750 3.960 0.000 0.000 0.244 30 G HA3 -0.210 3.750 3.960 0.000 0.000 0.244 30 G C -0.047 174.882 174.900 0.049 0.000 1.062 30 G CA -0.032 45.092 45.100 0.039 0.000 0.798 30 G HN 0.474 nan 8.290 nan 0.000 0.496 31 R N -0.845 119.696 120.500 0.068 0.000 2.728 31 R HA 0.191 4.531 4.340 0.000 0.000 0.259 31 R C -2.038 174.321 176.300 0.098 0.000 1.057 31 R CA -0.927 55.223 56.100 0.083 0.000 0.908 31 R CB 0.935 31.290 30.300 0.090 0.000 1.259 31 R HN 0.188 nan 8.270 nan 0.000 0.472 32 D N 1.697 122.153 120.400 0.095 0.000 2.422 32 D HA 0.562 5.203 4.640 0.000 0.000 0.227 32 D C -1.072 175.301 176.300 0.121 0.000 1.190 32 D CA 0.220 54.277 54.000 0.095 0.000 0.905 32 D CB 0.472 41.314 40.800 0.070 0.000 1.034 32 D HN 0.656 nan 8.370 nan 0.000 0.507 33 A N 2.892 125.803 122.820 0.152 0.000 2.601 33 A HA 0.650 4.970 4.320 0.000 0.000 0.291 33 A C -1.152 176.588 177.584 0.259 0.000 1.075 33 A CA -0.847 51.308 52.037 0.196 0.000 0.671 33 A CB 0.694 19.823 19.000 0.215 0.000 1.277 33 A HN 0.492 nan 8.150 nan 0.000 0.417 34 I N -1.369 119.387 120.570 0.310 0.000 2.785 34 I HA 1.002 5.172 4.170 0.000 0.000 0.302 34 I C -0.696 175.783 176.117 0.604 0.000 1.069 34 I CA -0.938 60.600 61.300 0.397 0.000 1.045 34 I CB 1.992 40.163 38.000 0.285 0.000 1.236 34 I HN 0.925 nan 8.210 nan 0.000 0.429 35 F N 2.288 122.470 119.950 0.386 0.000 2.645 35 F HA 0.891 5.418 4.527 0.000 0.000 0.310 35 F C -1.146 174.549 175.800 -0.174 0.000 1.102 35 F CA -0.955 57.181 58.000 0.227 0.000 0.952 35 F CB 1.602 40.690 39.000 0.147 0.000 1.326 35 F HN 0.798 nan 8.300 nan 0.000 0.456 36 K N 1.486 121.457 120.400 -0.715 0.000 2.568 36 K HA 0.513 4.833 4.320 0.000 0.000 0.273 36 K C -2.248 173.898 176.600 -0.756 0.000 0.951 36 K CA -0.531 55.072 56.287 -1.139 0.000 0.854 36 K CB 2.340 33.592 32.500 -2.079 0.000 1.424 36 K HN 1.011 nan 8.250 nan 0.000 0.427 37 Q N 3.225 122.609 119.800 -0.693 0.000 2.337 37 Q HA 0.500 4.840 4.340 0.000 0.000 0.270 37 Q C -1.648 173.997 176.000 -0.592 0.000 1.043 37 Q CA -0.744 54.844 55.803 -0.358 0.000 0.794 37 Q CB 1.031 29.740 28.738 -0.048 0.000 1.281 37 Q HN 0.509 nan 8.270 nan 0.000 0.446 38 F N 2.148 121.950 119.950 -0.248 0.000 2.443 38 F HA 0.411 4.938 4.527 0.000 0.000 0.335 38 F C -0.396 175.057 175.800 -0.578 0.000 1.104 38 F CA -0.583 57.156 58.000 -0.435 0.000 1.013 38 F CB 1.360 40.044 39.000 -0.527 0.000 1.136 38 F HN 0.585 nan 8.300 nan 0.000 0.470 39 H N 2.709 121.477 119.070 -0.503 0.000 2.539 39 H HA 0.531 5.088 4.556 0.000 0.000 0.332 39 H C -0.972 173.970 175.328 -0.644 0.000 1.031 39 H CA -0.722 55.105 56.048 -0.368 0.000 1.206 39 H CB 1.016 30.649 29.762 -0.216 0.000 1.446 39 H HN 0.362 nan 8.280 nan 0.000 0.496 40 F N 0.744 120.697 119.950 0.006 0.000 2.572 40 F HA 0.321 4.848 4.527 0.000 0.000 0.342 40 F C 1.749 177.530 175.800 -0.031 0.000 1.064 40 F CA -0.955 57.012 58.000 -0.056 0.000 1.008 40 F CB 1.088 40.004 39.000 -0.140 0.000 1.303 40 F HN 0.361 nan 8.300 nan 0.000 0.492 41 K N -0.076 120.420 120.400 0.160 0.000 2.116 41 K HA -0.031 4.289 4.320 0.000 0.000 0.203 41 K C -0.589 176.039 176.600 0.047 0.000 1.052 41 K CA 1.358 57.700 56.287 0.090 0.000 0.952 41 K CB -0.184 32.363 32.500 0.078 0.000 0.729 41 K HN 0.859 nan 8.250 nan 0.000 0.446 42 D N -2.664 117.713 120.400 -0.038 0.000 2.664 42 D HA -0.003 4.637 4.640 0.000 0.000 0.292 42 D C 0.480 176.558 176.300 -0.371 0.000 1.214 42 D CA -0.742 53.103 54.000 -0.258 0.000 0.932 42 D CB -0.262 40.518 40.800 -0.033 0.000 1.420 42 D HN -0.096 nan 8.370 nan 0.000 0.471 43 F N 0.709 120.192 119.950 -0.778 0.000 2.206 43 F HA -0.041 4.486 4.527 0.000 0.000 0.298 43 F C 1.824 177.511 175.800 -0.188 0.000 1.090 43 F CA 1.516 59.231 58.000 -0.474 0.000 1.323 43 F CB -0.206 38.614 39.000 -0.300 0.000 1.028 43 F HN 0.404 nan 8.300 nan 0.000 0.492 44 N N 0.984 119.647 118.700 -0.062 0.000 2.060 44 N HA -0.278 4.462 4.740 0.000 0.000 0.195 44 N C 2.150 177.534 175.510 -0.209 0.000 1.028 44 N CA 1.845 54.828 53.050 -0.112 0.000 0.861 44 N CB -0.306 38.179 38.487 -0.003 0.000 1.029 44 N HN 0.356 nan 8.380 nan 0.000 0.428 45 R N 0.142 120.520 120.500 -0.204 0.000 2.090 45 R HA 0.034 4.374 4.340 0.000 0.000 0.228 45 R C 2.352 178.309 176.300 -0.573 0.000 1.110 45 R CA 1.148 57.073 56.100 -0.292 0.000 0.973 45 R CB -0.278 29.919 30.300 -0.173 0.000 0.869 45 R HN 0.279 nan 8.270 nan 0.000 0.440 46 A N 0.287 122.793 122.820 -0.523 0.000 1.873 46 A HA -0.231 4.089 4.320 0.000 0.000 0.218 46 A C 1.949 179.269 177.584 -0.441 0.000 1.193 46 A CA 1.433 53.152 52.037 -0.529 0.000 0.629 46 A CB -0.720 18.165 19.000 -0.193 0.000 0.826 46 A HN 0.398 nan 8.150 nan 0.000 0.447 47 F N 0.729 120.234 119.950 -0.741 0.000 2.206 47 F HA 0.105 4.632 4.527 0.000 0.000 0.298 47 F C 2.395 177.944 175.800 -0.417 0.000 1.090 47 F CA 1.030 58.626 58.000 -0.673 0.000 1.323 47 F CB -0.634 37.797 39.000 -0.949 0.000 1.028 47 F HN 0.217 nan 8.300 nan 0.000 0.492 48 G N -0.670 107.950 108.800 -0.300 0.000 2.432 48 G HA2 -0.333 3.627 3.960 0.000 0.000 0.219 48 G HA3 -0.333 3.627 3.960 0.000 0.000 0.219 48 G C 1.617 176.358 174.900 -0.266 0.000 1.135 48 G CA 0.861 45.812 45.100 -0.247 0.000 0.767 48 G HN 0.455 nan 8.290 nan 0.000 0.550 49 F N 0.714 120.356 119.950 -0.514 0.000 2.293 49 F HA 0.223 4.750 4.527 0.000 0.000 0.297 49 F C 2.578 178.169 175.800 -0.348 0.000 1.089 49 F CA 0.961 58.679 58.000 -0.471 0.000 1.377 49 F CB -0.059 38.456 39.000 -0.808 0.000 1.051 49 F HN 0.054 nan 8.300 nan 0.000 0.511 50 M N 0.006 119.256 119.600 -0.584 0.000 2.086 50 M HA -0.206 4.274 4.480 0.000 0.000 0.261 50 M C 2.074 178.077 176.300 -0.495 0.000 1.067 50 M CA 2.303 57.169 55.300 -0.723 0.000 1.116 50 M CB -0.774 31.233 32.600 -0.988 0.000 1.348 50 M HN 0.107 nan 8.290 nan 0.000 0.407 51 T N 0.189 114.381 114.554 -0.604 0.000 2.635 51 T HA -0.174 4.176 4.350 0.000 0.000 0.267 51 T C 1.780 176.369 174.700 -0.184 0.000 1.040 51 T CA 1.363 63.235 62.100 -0.380 0.000 1.156 51 T CB -0.382 68.266 68.868 -0.367 0.000 0.863 51 T HN 0.372 nan 8.240 nan 0.000 0.430 52 R N 0.343 120.744 120.500 -0.165 0.000 2.105 52 R HA -0.072 4.268 4.340 0.000 0.000 0.239 52 R C 2.489 178.831 176.300 0.070 0.000 1.135 52 R CA 1.170 57.257 56.100 -0.022 0.000 0.967 52 R CB -0.771 29.523 30.300 -0.009 0.000 0.861 52 R HN 0.299 nan 8.270 nan 0.000 0.442 53 V N 0.823 120.721 119.914 -0.027 0.000 2.379 53 V HA -0.171 3.949 4.120 0.000 0.000 0.245 53 V C 2.513 178.586 176.094 -0.036 0.000 1.044 53 V CA 1.701 64.013 62.300 0.020 0.000 1.036 53 V CB -0.726 31.070 31.823 -0.044 0.000 0.664 53 V HN 0.359 nan 8.190 nan 0.000 0.453 54 A N 0.342 123.192 122.820 0.049 0.000 1.873 54 A HA -0.242 4.078 4.320 0.000 0.000 0.218 54 A C 2.220 179.775 177.584 -0.049 0.000 1.193 54 A CA 2.244 54.309 52.037 0.046 0.000 0.629 54 A CB -0.744 18.298 19.000 0.069 0.000 0.826 54 A HN 0.487 nan 8.150 nan 0.000 0.447 55 L N -1.276 119.906 121.223 -0.068 0.000 2.043 55 L HA -0.272 4.068 4.340 0.000 0.000 0.212 55 L C 2.867 179.630 176.870 -0.178 0.000 1.075 55 L CA 1.931 56.715 54.840 -0.093 0.000 0.752 55 L CB -0.442 41.572 42.059 -0.074 0.000 0.891 55 L HN 0.457 nan 8.230 nan 0.000 0.432 56 Q N -0.407 119.228 119.800 -0.276 0.000 2.083 56 Q HA -0.091 4.249 4.340 0.000 0.000 0.198 56 Q C 2.231 178.012 176.000 -0.365 0.000 0.969 56 Q CA 1.684 57.202 55.803 -0.476 0.000 0.838 56 Q CB -0.232 27.880 28.738 -1.043 0.000 0.900 56 Q HN 0.444 nan 8.270 nan 0.000 0.436 57 A N 0.319 122.951 122.820 -0.313 0.000 1.865 57 A HA -0.223 4.097 4.320 0.000 0.000 0.217 57 A C 2.055 179.396 177.584 -0.405 0.000 1.191 57 A CA 1.888 53.698 52.037 -0.378 0.000 0.623 57 A CB -0.830 17.943 19.000 -0.378 0.000 0.826 57 A HN 0.393 nan 8.150 nan 0.000 0.444 58 E N -0.020 120.053 120.200 -0.211 0.000 2.160 58 E HA -0.199 4.151 4.350 0.000 0.000 0.195 58 E C 1.937 178.481 176.600 -0.095 0.000 0.991 58 E CA 1.667 58.032 56.400 -0.058 0.000 0.810 58 E CB -0.246 29.469 29.700 0.024 0.000 0.742 58 E HN 0.677 nan 8.360 nan 0.000 0.466 59 K N -0.347 119.966 120.400 -0.145 0.000 2.217 59 K HA -0.043 4.278 4.320 0.000 0.000 0.202 59 K C 1.448 177.967 176.600 -0.136 0.000 1.051 59 K CA 1.051 57.259 56.287 -0.131 0.000 0.952 59 K CB 0.058 32.461 32.500 -0.161 0.000 0.736 59 K HN 0.200 nan 8.250 nan 0.000 0.453 60 L N -0.912 120.204 121.223 -0.178 0.000 2.664 60 L HA 0.253 4.593 4.340 0.000 0.000 0.233 60 L C -0.129 176.664 176.870 -0.128 0.000 1.113 60 L CA -0.158 54.591 54.840 -0.151 0.000 0.896 60 L CB 0.073 42.032 42.059 -0.167 0.000 1.163 60 L HN 0.096 nan 8.230 nan 0.000 0.497 61 D N 0.257 120.551 120.400 -0.176 0.000 2.835 61 D HA -0.243 4.397 4.640 0.000 0.000 0.230 61 D C -0.121 176.110 176.300 -0.116 0.000 1.130 61 D CA 0.767 54.696 54.000 -0.118 0.000 0.738 61 D CB -0.933 39.887 40.800 0.033 0.000 1.090 61 D HN 0.434 nan 8.370 nan 0.000 0.433 62 H N -0.264 118.522 119.070 -0.473 0.000 2.860 62 H HA 0.450 5.006 4.556 0.000 0.000 0.312 62 H C -1.020 174.001 175.328 -0.512 0.000 0.995 62 H CA -0.571 55.279 56.048 -0.331 0.000 1.311 62 H CB 0.409 30.051 29.762 -0.201 0.000 1.478 62 H HN 0.156 nan 8.280 nan 0.000 0.508 63 H N 5.150 124.056 119.070 -0.274 0.000 2.476 63 H HA 0.329 4.885 4.556 0.000 0.000 0.328 63 H C -1.964 173.108 175.328 -0.427 0.000 1.073 63 H CA -1.768 54.085 56.048 -0.325 0.000 1.229 63 H CB 0.958 30.596 29.762 -0.207 0.000 1.432 63 H HN 0.533 nan 8.280 nan 0.000 0.477 64 P HA 0.137 nan 4.420 nan 0.000 0.277 64 P C -0.622 176.442 177.300 -0.394 0.000 1.271 64 P CA -0.689 62.140 63.100 -0.452 0.000 0.795 64 P CB 1.318 32.649 31.700 -0.614 0.000 1.101 65 E N 0.410 120.532 120.200 -0.130 0.000 2.081 65 E HA 0.320 4.670 4.350 0.000 0.000 0.276 65 E C -0.925 175.859 176.600 0.306 0.000 0.950 65 E CA -0.385 56.062 56.400 0.077 0.000 0.776 65 E CB 0.502 30.289 29.700 0.146 0.000 1.094 65 E HN 0.375 nan 8.360 nan 0.000 0.402 66 W N 3.466 124.910 121.300 0.240 0.000 3.127 66 W HA 0.569 5.230 4.660 0.001 0.000 0.330 66 W C -1.974 174.738 176.519 0.323 0.000 1.187 66 W CA -2.070 55.461 57.345 0.310 0.000 1.198 66 W CB -0.163 29.458 29.460 0.268 0.000 1.408 66 W HN 0.297 nan 8.180 nan 0.000 0.529 67 F N 4.549 124.756 119.950 0.428 0.000 2.493 67 F HA 0.532 5.059 4.527 0.000 0.000 0.329 67 F C -0.712 175.191 175.800 0.172 0.000 1.126 67 F CA -0.895 57.239 58.000 0.225 0.000 0.937 67 F CB 1.259 40.341 39.000 0.136 0.000 1.146 67 F HN 0.528 nan 8.300 nan 0.000 0.442 68 N N 5.075 123.238 118.700 -0.896 0.000 2.240 68 N HA 0.693 5.433 4.740 0.000 0.000 0.302 68 N C -2.280 172.809 175.510 -0.701 0.000 1.106 68 N CA -0.453 52.247 53.050 -0.583 0.000 0.778 68 N CB 2.493 40.830 38.487 -0.250 0.000 1.431 68 N HN 0.476 nan 8.380 nan 0.000 0.479 69 V N 3.872 123.613 119.914 -0.289 0.000 2.612 69 V HA 0.252 4.372 4.120 0.000 0.000 0.301 69 V C 0.236 176.419 176.094 0.148 0.000 1.059 69 V CA -0.663 61.595 62.300 -0.070 0.000 0.886 69 V CB 0.555 32.400 31.823 0.036 0.000 1.007 69 V HN 0.915 nan 8.190 nan 0.000 0.426 70 Y N 5.074 125.389 120.300 0.024 0.000 2.691 70 Y HA -0.441 4.109 4.550 0.000 0.000 0.471 70 Y C 1.655 177.731 175.900 0.293 0.000 1.057 70 Y CA 2.802 60.974 58.100 0.120 0.000 2.931 70 Y CB -0.556 37.933 38.460 0.048 0.000 1.075 70 Y HN 0.933 nan 8.280 nan 0.000 0.611 71 N N 1.592 120.267 118.700 -0.041 0.000 2.279 71 N HA 0.203 4.943 4.740 0.000 0.000 0.226 71 N C -0.990 174.580 175.510 0.099 0.000 1.126 71 N CA 0.155 53.161 53.050 -0.073 0.000 0.846 71 N CB 0.402 38.785 38.487 -0.174 0.000 1.050 71 N HN 0.439 nan 8.380 nan 0.000 0.502 72 K N -0.042 120.411 120.400 0.087 0.000 2.345 72 K HA 0.554 4.874 4.320 0.000 0.000 0.255 72 K C -1.358 175.289 176.600 0.079 0.000 0.934 72 K CA -0.640 55.650 56.287 0.005 0.000 0.801 72 K CB 2.833 35.303 32.500 -0.049 0.000 1.137 72 K HN -0.143 nan 8.250 nan 0.000 0.424 73 V N 3.192 123.201 119.914 0.159 0.000 2.482 73 V HA 0.233 4.353 4.120 0.000 0.000 0.295 73 V C -0.957 175.405 176.094 0.448 0.000 1.026 73 V CA -0.909 61.569 62.300 0.297 0.000 0.856 73 V CB 1.297 33.359 31.823 0.399 0.000 1.001 73 V HN 0.751 nan 8.190 nan 0.000 0.424 74 H N 6.132 125.426 119.070 0.375 0.000 2.476 74 H HA 0.642 5.198 4.556 0.000 0.000 0.328 74 H C -1.235 174.416 175.328 0.539 0.000 1.073 74 H CA -0.714 55.590 56.048 0.428 0.000 1.229 74 H CB 1.475 31.467 29.762 0.383 0.000 1.432 74 H HN 0.588 nan 8.280 nan 0.000 0.477 75 I N 4.550 125.401 120.570 0.467 0.000 2.465 75 I HA 0.207 4.377 4.170 0.000 0.000 0.291 75 I C -0.236 176.182 176.117 0.501 0.000 1.014 75 I CA -0.697 60.953 61.300 0.584 0.000 1.093 75 I CB 2.205 40.607 38.000 0.669 0.000 1.267 75 I HN 0.462 nan 8.210 nan 0.000 0.431 76 T N 6.830 121.684 114.554 0.499 0.000 2.824 76 T HA 0.608 4.958 4.350 0.000 0.000 0.282 76 T C -0.382 174.500 174.700 0.304 0.000 0.993 76 T CA -0.525 61.849 62.100 0.456 0.000 0.967 76 T CB 1.599 70.712 68.868 0.409 0.000 0.960 76 T HN 0.299 nan 8.240 nan 0.000 0.441 77 L N 2.623 124.028 121.223 0.304 0.000 2.349 77 L HA 0.765 5.106 4.340 0.000 0.000 0.278 77 L C -0.143 176.814 176.870 0.145 0.000 0.996 77 L CA -0.630 54.300 54.840 0.150 0.000 0.825 77 L CB 1.796 43.909 42.059 0.090 0.000 1.243 77 L HN 0.635 nan 8.230 nan 0.000 0.412 78 S N 1.173 116.938 115.700 0.107 0.000 2.533 78 S HA 0.466 4.936 4.470 0.000 0.000 0.271 78 S C -0.712 173.991 174.600 0.171 0.000 1.143 78 S CA -0.395 57.894 58.200 0.148 0.000 0.891 78 S CB 1.981 65.278 63.200 0.162 0.000 1.105 78 S HN 0.512 nan 8.310 nan 0.000 0.468 79 T N 3.903 118.593 114.554 0.227 0.000 2.794 79 T HA 0.226 4.576 4.350 0.000 0.000 0.296 79 T C 0.950 175.742 174.700 0.152 0.000 0.949 79 T CA 0.128 62.411 62.100 0.303 0.000 1.101 79 T CB 0.699 69.702 68.868 0.225 0.000 0.905 79 T HN 0.718 nan 8.240 nan 0.000 0.516 80 H N 2.308 121.459 119.070 0.135 0.000 2.299 80 H HA -0.044 4.513 4.556 0.000 0.000 0.302 80 H C 2.160 177.520 175.328 0.053 0.000 1.078 80 H CA 1.957 58.051 56.048 0.076 0.000 1.323 80 H CB 0.284 30.076 29.762 0.049 0.000 1.381 80 H HN 0.747 nan 8.280 nan 0.000 0.498 81 E N -0.601 119.598 120.200 -0.002 0.000 2.113 81 E HA -0.285 4.065 4.350 0.000 0.000 0.210 81 E C 1.993 178.479 176.600 -0.191 0.000 1.040 81 E CA 1.872 58.226 56.400 -0.077 0.000 0.847 81 E CB -0.152 29.514 29.700 -0.057 0.000 0.755 81 E HN 0.538 nan 8.360 nan 0.000 0.459 82 C N -0.861 118.334 119.300 -0.175 0.000 2.673 82 C HA 0.500 4.961 4.460 0.000 0.000 0.264 82 C C 1.195 176.051 174.990 -0.224 0.000 1.304 82 C CA -0.128 58.792 59.018 -0.162 0.000 1.727 82 C CB -0.351 27.365 27.740 -0.041 0.000 1.932 82 C HN 0.522 nan 8.230 nan 0.000 0.563 83 A N 0.034 122.595 122.820 -0.431 0.000 2.800 83 A HA 0.290 4.610 4.320 0.000 0.000 0.292 83 A C 0.628 178.165 177.584 -0.078 0.000 1.474 83 A CA 1.136 52.926 52.037 -0.410 0.000 0.744 83 A CB -1.609 17.188 19.000 -0.338 0.000 1.044 83 A HN 1.666 nan 8.150 nan 0.000 0.489 84 G N -1.919 106.873 108.800 -0.013 0.000 2.321 84 G HA2 0.520 4.480 3.960 0.000 0.000 0.296 84 G HA3 0.520 4.480 3.960 0.000 0.000 0.296 84 G C -0.698 174.243 174.900 0.068 0.000 1.287 84 G CA -0.570 44.556 45.100 0.044 0.000 0.846 84 G HN 0.913 nan 8.290 nan 0.000 0.508 85 L N 2.386 123.648 121.223 0.064 0.000 2.485 85 L HA 0.352 4.692 4.340 0.000 0.000 0.279 85 L C 1.195 178.085 176.870 0.033 0.000 1.124 85 L CA 0.033 54.906 54.840 0.056 0.000 0.888 85 L CB 0.086 42.171 42.059 0.044 0.000 1.217 85 L HN 0.708 nan 8.230 nan 0.000 0.464 86 S N 1.528 117.244 115.700 0.027 0.000 2.768 86 S HA 0.240 4.711 4.470 0.000 0.000 0.300 86 S C 0.942 175.493 174.600 -0.081 0.000 1.122 86 S CA -0.417 57.769 58.200 -0.024 0.000 0.995 86 S CB 1.645 64.831 63.200 -0.025 0.000 1.195 86 S HN 0.700 nan 8.310 nan 0.000 0.547 87 E N 0.695 120.809 120.200 -0.143 0.000 2.204 87 E HA -0.141 4.209 4.350 0.000 0.000 0.194 87 E C 1.830 178.325 176.600 -0.175 0.000 0.989 87 E CA 0.631 56.943 56.400 -0.147 0.000 0.824 87 E CB -0.318 29.293 29.700 -0.149 0.000 0.756 87 E HN 0.610 nan 8.360 nan 0.000 0.477 88 R N 1.227 121.562 120.500 -0.276 0.000 2.112 88 R HA -0.178 4.162 4.340 0.000 0.000 0.242 88 R C 1.882 178.075 176.300 -0.178 0.000 1.137 88 R CA 1.921 57.751 56.100 -0.451 0.000 0.944 88 R CB -0.668 28.930 30.300 -1.171 0.000 0.857 88 R HN 0.393 nan 8.270 nan 0.000 0.435 89 D N 0.739 121.135 120.400 -0.007 0.000 2.104 89 D HA -0.160 4.480 4.640 0.000 0.000 0.194 89 D C 2.008 178.264 176.300 -0.073 0.000 0.994 89 D CA 1.110 55.171 54.000 0.101 0.000 0.830 89 D CB -0.152 40.704 40.800 0.094 0.000 0.959 89 D HN 0.079 nan 8.370 nan 0.000 0.452 90 I N 2.207 122.715 120.570 -0.103 0.000 2.052 90 I HA -0.296 3.874 4.170 0.000 0.000 0.235 90 I C 1.992 178.032 176.117 -0.129 0.000 1.046 90 I CA 1.238 62.453 61.300 -0.142 0.000 1.308 90 I CB -1.652 36.281 38.000 -0.112 0.000 1.031 90 I HN 0.084 nan 8.210 nan 0.000 0.395 91 N N 0.949 119.592 118.700 -0.095 0.000 2.094 91 N HA -0.242 4.499 4.740 0.000 0.000 0.191 91 N C 1.827 177.323 175.510 -0.023 0.000 1.023 91 N CA 1.090 54.105 53.050 -0.060 0.000 0.857 91 N CB -0.563 37.881 38.487 -0.072 0.000 1.013 91 N HN 0.239 nan 8.380 nan 0.000 0.426 92 L N 0.968 122.176 121.223 -0.025 0.000 2.046 92 L HA -0.041 4.299 4.340 0.000 0.000 0.208 92 L C 2.314 179.205 176.870 0.036 0.000 1.077 92 L CA 1.414 56.266 54.840 0.019 0.000 0.747 92 L CB -0.790 41.289 42.059 0.034 0.000 0.896 92 L HN 0.249 nan 8.230 nan 0.000 0.432 93 A N -1.061 121.680 122.820 -0.131 0.000 1.892 93 A HA -0.254 4.066 4.320 0.000 0.000 0.218 93 A C 2.369 179.918 177.584 -0.059 0.000 1.188 93 A CA 2.365 54.217 52.037 -0.309 0.000 0.631 93 A CB -1.070 17.379 19.000 -0.918 0.000 0.822 93 A HN 0.609 nan 8.150 nan 0.000 0.447 94 S N -0.749 114.925 115.700 -0.043 0.000 2.368 94 S HA -0.148 4.322 4.470 0.000 0.000 0.224 94 S C 1.727 176.394 174.600 0.110 0.000 1.029 94 S CA 1.292 59.518 58.200 0.043 0.000 0.988 94 S CB -0.726 62.488 63.200 0.024 0.000 0.838 94 S HN 0.638 nan 8.310 nan 0.000 0.462 95 F N 2.530 122.481 119.950 0.001 0.000 2.171 95 F HA -0.030 4.498 4.527 0.000 0.000 0.300 95 F C 1.832 177.664 175.800 0.054 0.000 1.090 95 F CA 0.892 58.898 58.000 0.010 0.000 1.293 95 F CB -0.368 38.614 39.000 -0.029 0.000 1.013 95 F HN 0.087 nan 8.300 nan 0.000 0.486 96 I N 0.075 120.760 120.570 0.191 0.000 2.179 96 I HA -0.265 3.906 4.170 0.000 0.000 0.242 96 I C 2.454 178.696 176.117 0.209 0.000 1.088 96 I CA 1.286 62.695 61.300 0.181 0.000 1.357 96 I CB -0.520 37.702 38.000 0.369 0.000 1.051 96 I HN 0.091 nan 8.210 nan 0.000 0.409 97 E N 0.652 121.026 120.200 0.290 0.000 2.049 97 E HA -0.307 4.043 4.350 0.000 0.000 0.198 97 E C 2.012 178.696 176.600 0.141 0.000 1.007 97 E CA 1.466 58.053 56.400 0.312 0.000 0.809 97 E CB -0.431 29.441 29.700 0.287 0.000 0.749 97 E HN 0.446 nan 8.360 nan 0.000 0.450 98 Q N 0.099 119.901 119.800 0.003 0.000 2.112 98 Q HA -0.152 4.188 4.340 0.000 0.000 0.206 98 Q C 2.171 178.098 176.000 -0.122 0.000 0.987 98 Q CA 1.875 57.628 55.803 -0.083 0.000 0.858 98 Q CB 0.061 28.692 28.738 -0.178 0.000 0.905 98 Q HN 0.170 nan 8.270 nan 0.000 0.420 99 V N 0.847 120.616 119.914 -0.242 0.000 2.343 99 V HA -0.265 3.855 4.120 0.000 0.000 0.247 99 V C 2.412 178.591 176.094 0.142 0.000 1.051 99 V CA 1.627 63.839 62.300 -0.147 0.000 1.036 99 V CB -1.182 30.462 31.823 -0.298 0.000 0.654 99 V HN 0.480 nan 8.190 nan 0.000 0.451 100 A N 0.215 123.189 122.820 0.256 0.000 1.917 100 A HA -0.209 4.111 4.320 0.000 0.000 0.219 100 A C 2.400 180.097 177.584 0.189 0.000 1.182 100 A CA 2.429 54.616 52.037 0.251 0.000 0.633 100 A CB -0.807 18.380 19.000 0.312 0.000 0.819 100 A HN 0.369 nan 8.150 nan 0.000 0.448 101 V N -0.235 119.756 119.914 0.129 0.000 2.295 101 V HA -0.245 3.875 4.120 0.000 0.000 0.246 101 V C 2.736 178.871 176.094 0.068 0.000 1.049 101 V CA 2.269 64.620 62.300 0.084 0.000 1.024 101 V CB -1.093 30.764 31.823 0.057 0.000 0.648 101 V HN 0.566 nan 8.190 nan 0.000 0.447 102 S N -0.195 115.536 115.700 0.052 0.000 2.372 102 S HA -0.316 4.154 4.470 0.000 0.000 0.227 102 S C 1.934 176.566 174.600 0.054 0.000 1.044 102 S CA 2.441 60.663 58.200 0.036 0.000 1.050 102 S CB -0.387 62.821 63.200 0.012 0.000 0.901 102 S HN 0.461 nan 8.310 nan 0.000 0.447 103 M N 0.365 120.018 119.600 0.090 0.000 2.160 103 M HA 0.042 4.522 4.480 0.000 0.000 0.264 103 M C 1.439 177.837 176.300 0.163 0.000 1.073 103 M CA 0.903 56.266 55.300 0.105 0.000 1.142 103 M CB -0.529 32.102 32.600 0.052 0.000 1.358 103 M HN 0.099 nan 8.290 nan 0.000 0.422 104 T N 0.000 114.675 114.554 0.202 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.160 62.100 0.099 0.000 1.349 104 T CB 0.000 68.888 68.868 0.033 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658