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 2h0j_1_A DATA FIRST_RESID 9 DATA SEQUENCE GKLTTHILDL TCGKPAANVK IGLKRLGESI XKEVYTNNDG RVDVPLLAGE DATA SEQUENCE ELXSGEYVXE FHAGDYFASK NXXAADQPFL TIVTVRFQLA DPDAHYHIPL DATA SEQUENCE LLSPFGYQVY RGS 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.885 174.900 -0.025 0.000 0.946 9 G CA 0.000 45.173 45.100 0.122 0.000 0.502 10 K N -0.693 119.624 120.400 -0.138 0.000 2.546 10 K HA 0.613 4.933 4.320 0.000 0.000 0.264 10 K C -2.171 174.354 176.600 -0.124 0.000 0.937 10 K CA -0.859 55.264 56.287 -0.273 0.000 0.833 10 K CB 2.531 34.626 32.500 -0.675 0.000 1.378 10 K HN 0.649 nan 8.250 nan 0.000 0.432 11 L N 3.125 124.266 121.223 -0.138 0.000 2.372 11 L HA 0.510 4.850 4.340 0.000 0.000 0.273 11 L C -0.947 175.791 176.870 -0.221 0.000 0.989 11 L CA 0.144 54.912 54.840 -0.120 0.000 0.841 11 L CB 1.482 43.460 42.059 -0.136 0.000 1.225 11 L HN 0.771 nan 8.230 nan 0.000 0.414 12 T N 0.499 114.851 114.554 -0.337 0.000 2.926 12 T HA 0.853 5.203 4.350 0.000 0.000 0.289 12 T C -0.123 174.427 174.700 -0.250 0.000 1.054 12 T CA -0.438 61.443 62.100 -0.366 0.000 1.015 12 T CB 2.009 70.481 68.868 -0.659 0.000 1.167 12 T HN 0.637 nan 8.240 nan 0.000 0.526 13 T N -1.265 113.205 114.554 -0.140 0.000 2.618 13 T HA 0.637 4.988 4.350 0.000 0.000 0.286 13 T C -2.122 172.622 174.700 0.073 0.000 1.027 13 T CA -0.408 61.674 62.100 -0.030 0.000 1.063 13 T CB 1.310 70.221 68.868 0.072 0.000 1.440 13 T HN 1.131 nan 8.240 nan 0.000 0.505 14 H N -0.438 118.600 119.070 -0.053 0.000 3.057 14 H HA 0.450 5.006 4.556 0.000 0.000 0.295 14 H C -1.862 173.416 175.328 -0.082 0.000 1.131 14 H CA -0.512 55.505 56.048 -0.050 0.000 1.560 14 H CB 0.171 29.912 29.762 -0.035 0.000 2.108 14 H HN 0.599 nan 8.280 nan 0.000 0.487 15 I N 5.290 125.646 120.570 -0.357 0.000 2.436 15 I HA 0.318 4.489 4.170 0.000 0.000 0.289 15 I C -0.874 174.965 176.117 -0.462 0.000 1.010 15 I CA -0.982 60.083 61.300 -0.392 0.000 1.098 15 I CB 1.692 39.508 38.000 -0.308 0.000 1.266 15 I HN 0.245 nan 8.210 nan 0.000 0.434 16 L N 5.123 126.143 121.223 -0.338 0.000 2.333 16 L HA 0.357 4.698 4.340 0.000 0.000 0.280 16 L C -0.363 176.449 176.870 -0.096 0.000 1.004 16 L CA -0.207 54.507 54.840 -0.210 0.000 0.820 16 L CB 1.663 43.645 42.059 -0.129 0.000 1.247 16 L HN 0.576 nan 8.230 nan 0.000 0.416 17 D N 4.053 124.432 120.400 -0.035 0.000 2.422 17 D HA 0.101 4.741 4.640 0.000 0.000 0.227 17 D C 1.023 177.410 176.300 0.145 0.000 1.190 17 D CA -0.158 53.909 54.000 0.111 0.000 0.905 17 D CB 0.755 41.686 40.800 0.217 0.000 1.034 17 D HN 0.441 nan 8.370 nan 0.000 0.507 18 L N 2.892 124.205 121.223 0.150 0.000 2.633 18 L HA -0.060 4.280 4.340 0.000 0.000 0.235 18 L C 2.012 178.958 176.870 0.127 0.000 1.163 18 L CA 0.660 55.571 54.840 0.118 0.000 0.859 18 L CB 0.018 42.139 42.059 0.104 0.000 0.973 18 L HN 0.344 nan 8.230 nan 0.000 0.451 19 T N -2.514 112.146 114.554 0.178 0.000 3.039 19 T HA -0.033 4.317 4.350 0.000 0.000 0.250 19 T C 1.555 176.331 174.700 0.126 0.000 1.052 19 T CA 0.622 62.810 62.100 0.148 0.000 1.125 19 T CB 0.125 69.101 68.868 0.180 0.000 0.908 19 T HN 0.390 nan 8.240 nan 0.000 0.473 20 C N 0.631 120.019 119.300 0.147 0.000 3.070 20 C HA 0.521 4.981 4.460 0.000 0.000 0.280 20 C C 2.014 177.058 174.990 0.090 0.000 1.264 20 C CA -0.418 58.668 59.018 0.113 0.000 1.690 20 C CB -0.579 27.239 27.740 0.130 0.000 2.049 20 C HN 0.742 nan 8.230 nan 0.000 0.636 21 G N 1.572 110.426 108.800 0.090 0.000 2.179 21 G HA2 -0.199 3.761 3.960 0.000 0.000 0.257 21 G HA3 -0.199 3.761 3.960 0.000 0.000 0.257 21 G C -0.225 174.713 174.900 0.062 0.000 1.010 21 G CA 0.437 45.577 45.100 0.067 0.000 0.736 21 G HN 0.424 nan 8.290 nan 0.000 0.513 22 K N -0.353 120.090 120.400 0.072 0.000 2.385 22 K HA 0.562 4.882 4.320 0.000 0.000 0.248 22 K C -2.717 173.907 176.600 0.041 0.000 0.955 22 K CA -2.323 54.002 56.287 0.063 0.000 0.816 22 K CB 1.780 34.326 32.500 0.077 0.000 1.250 22 K HN -0.090 nan 8.250 nan 0.000 0.434 23 P HA 0.038 nan 4.420 nan 0.000 0.266 23 P C -0.988 176.286 177.300 -0.043 0.000 1.195 23 P CA -0.026 63.053 63.100 -0.034 0.000 0.768 23 P CB 0.459 32.180 31.700 0.034 0.000 0.838 24 A N 2.988 125.697 122.820 -0.184 0.000 2.302 24 A HA 0.579 4.899 4.320 0.000 0.000 0.295 24 A C 0.230 177.683 177.584 -0.219 0.000 1.235 24 A CA -0.149 51.671 52.037 -0.361 0.000 0.876 24 A CB -0.336 18.088 19.000 -0.961 0.000 1.133 24 A HN 0.548 nan 8.150 nan 0.000 0.533 25 A N 3.097 125.915 122.820 -0.003 0.000 2.320 25 A HA 0.688 5.009 4.320 0.000 0.000 0.334 25 A C 0.784 178.437 177.584 0.116 0.000 1.147 25 A CA -0.555 51.512 52.037 0.051 0.000 0.820 25 A CB 0.321 19.367 19.000 0.077 0.000 1.218 25 A HN 1.071 nan 8.150 nan 0.000 0.482 26 N N -0.720 118.050 118.700 0.117 0.000 2.776 26 N HA -0.133 4.607 4.740 0.000 0.000 0.250 26 N C -0.520 175.130 175.510 0.232 0.000 1.112 26 N CA 0.904 54.070 53.050 0.194 0.000 0.733 26 N CB -0.830 37.748 38.487 0.153 0.000 1.097 26 N HN 0.458 nan 8.380 nan 0.000 0.558 27 V N 1.279 121.254 119.914 0.102 0.000 2.432 27 V HA 0.152 4.273 4.120 0.000 0.000 0.275 27 V C 0.898 176.955 176.094 -0.062 0.000 1.043 27 V CA -0.433 61.886 62.300 0.031 0.000 0.925 27 V CB 1.753 33.496 31.823 -0.133 0.000 0.985 27 V HN 0.082 nan 8.190 nan 0.000 0.466 28 K N 4.951 125.241 120.400 -0.183 0.000 2.350 28 K HA 0.436 4.756 4.320 0.000 0.000 0.279 28 K C -0.917 175.570 176.600 -0.188 0.000 1.027 28 K CA -0.176 55.765 56.287 -0.576 0.000 0.969 28 K CB 0.426 32.419 32.500 -0.845 0.000 0.954 28 K HN 0.620 nan 8.250 nan 0.000 0.474 29 I N 3.491 123.892 120.570 -0.281 0.000 2.439 29 I HA 0.249 4.419 4.170 0.000 0.000 0.285 29 I C 0.242 176.219 176.117 -0.233 0.000 1.021 29 I CA -0.910 60.242 61.300 -0.248 0.000 1.091 29 I CB 1.972 39.809 38.000 -0.272 0.000 1.242 29 I HN 0.709 nan 8.210 nan 0.000 0.439 30 G N 6.915 115.601 108.800 -0.190 0.000 2.367 30 G HA2 0.619 4.579 3.960 0.000 0.000 0.314 30 G HA3 0.619 4.579 3.960 0.000 0.000 0.314 30 G C -1.057 173.736 174.900 -0.177 0.000 1.130 30 G CA -0.408 44.610 45.100 -0.136 0.000 0.864 30 G HN 0.468 nan 8.290 nan 0.000 0.486 31 L N 1.620 122.773 121.223 -0.116 0.000 2.381 31 L HA 0.845 5.185 4.340 0.000 0.000 0.268 31 L C -0.816 176.033 176.870 -0.035 0.000 0.997 31 L CA -0.907 53.885 54.840 -0.080 0.000 0.818 31 L CB 2.154 44.173 42.059 -0.066 0.000 1.310 31 L HN 0.819 nan 8.230 nan 0.000 0.416 32 K N 3.577 123.972 120.400 -0.007 0.000 2.578 32 K HA 0.507 4.827 4.320 0.000 0.000 0.269 32 K C -1.387 175.202 176.600 -0.018 0.000 0.941 32 K CA -1.027 55.254 56.287 -0.010 0.000 0.847 32 K CB 1.772 34.242 32.500 -0.050 0.000 1.397 32 K HN 0.452 nan 8.250 nan 0.000 0.422 33 R N 1.575 122.032 120.500 -0.072 0.000 2.679 33 R HA 0.174 4.514 4.340 0.000 0.000 0.269 33 R C 0.202 176.354 176.300 -0.246 0.000 1.076 33 R CA -0.627 55.309 56.100 -0.273 0.000 1.160 33 R CB 0.397 30.544 30.300 -0.254 0.000 1.054 33 R HN 0.657 nan 8.270 nan 0.000 0.507 34 L N 1.622 122.649 121.223 -0.325 0.000 2.499 34 L HA -0.043 4.297 4.340 0.000 0.000 0.273 34 L C 1.292 178.064 176.870 -0.164 0.000 1.195 34 L CA 1.501 56.206 54.840 -0.225 0.000 0.882 34 L CB 0.380 42.300 42.059 -0.233 0.000 1.133 34 L HN 1.011 nan 8.230 nan 0.000 0.483 35 G N 3.082 111.810 108.800 -0.120 0.000 2.383 35 G HA2 -0.250 3.710 3.960 0.000 0.000 0.229 35 G HA3 -0.250 3.710 3.960 0.000 0.000 0.229 35 G C 0.421 175.273 174.900 -0.079 0.000 1.089 35 G CA 0.212 45.257 45.100 -0.091 0.000 0.640 35 G HN 0.620 nan 8.290 nan 0.000 0.510 36 E N 0.857 121.003 120.200 -0.089 0.000 2.855 36 E HA 0.546 4.896 4.350 0.000 0.000 0.259 36 E C 0.724 177.289 176.600 -0.059 0.000 1.390 36 E CA 0.180 56.538 56.400 -0.069 0.000 1.069 36 E CB 0.642 30.299 29.700 -0.071 0.000 1.172 36 E HN 0.614 nan 8.360 nan 0.000 0.668 37 S N -0.673 114.999 115.700 -0.046 0.000 2.726 37 S HA 0.457 4.927 4.470 0.000 0.000 0.308 37 S C 0.549 175.128 174.600 -0.035 0.000 1.115 37 S CA -0.882 57.295 58.200 -0.039 0.000 0.965 37 S CB 0.577 63.759 63.200 -0.030 0.000 1.145 37 S HN 0.423 nan 8.310 nan 0.000 0.532 41 E N 1.850 122.018 120.200 -0.052 0.000 2.361 41 E HA 0.300 4.651 4.350 0.000 0.000 0.270 41 E C -1.368 175.186 176.600 -0.077 0.000 0.911 41 E CA -0.566 55.777 56.400 -0.095 0.000 0.818 41 E CB 2.267 31.919 29.700 -0.080 0.000 1.332 41 E HN 0.157 nan 8.360 nan 0.000 0.402 42 V N 2.699 122.530 119.914 -0.137 0.000 2.919 42 V HA 0.467 4.588 4.120 0.000 0.000 0.316 42 V C -1.057 174.935 176.094 -0.170 0.000 1.077 42 V CA -0.753 61.511 62.300 -0.060 0.000 0.977 42 V CB 1.369 33.167 31.823 -0.042 0.000 1.039 42 V HN 0.531 nan 8.190 nan 0.000 0.441 43 Y N 0.770 121.051 120.300 -0.031 0.000 2.350 43 Y HA 0.468 5.018 4.550 0.000 0.000 0.338 43 Y C 0.874 176.767 175.900 -0.011 0.000 0.961 43 Y CA -0.785 57.301 58.100 -0.023 0.000 1.100 43 Y CB 1.859 40.305 38.460 -0.024 0.000 1.179 43 Y HN 0.767 nan 8.280 nan 0.000 0.454 44 T N -0.043 114.576 114.554 0.108 0.000 2.926 44 T HA 0.193 4.543 4.350 0.000 0.000 0.307 44 T C 0.314 175.062 174.700 0.081 0.000 1.059 44 T CA -0.829 61.314 62.100 0.072 0.000 1.122 44 T CB 0.426 69.314 68.868 0.033 0.000 0.972 44 T HN 0.694 nan 8.240 nan 0.000 0.545 45 N N 2.200 120.938 118.700 0.063 0.000 2.381 45 N HA 0.183 4.923 4.740 0.000 0.000 0.289 45 N C 0.990 176.533 175.510 0.055 0.000 1.288 45 N CA -0.807 52.276 53.050 0.054 0.000 0.960 45 N CB 0.002 38.514 38.487 0.042 0.000 1.116 45 N HN 0.525 nan 8.380 nan 0.000 0.557 46 N N -1.006 117.724 118.700 0.050 0.000 2.223 46 N HA -0.153 4.587 4.740 0.000 0.000 0.185 46 N C 0.240 175.787 175.510 0.062 0.000 1.016 46 N CA 1.035 54.117 53.050 0.053 0.000 0.863 46 N CB -0.406 38.108 38.487 0.045 0.000 0.983 46 N HN 0.642 nan 8.380 nan 0.000 0.429 47 D N 0.018 120.459 120.400 0.069 0.000 2.349 47 D HA 0.048 4.688 4.640 0.000 0.000 0.224 47 D C 0.669 177.067 176.300 0.164 0.000 1.029 47 D CA 0.200 54.261 54.000 0.102 0.000 0.879 47 D CB -0.318 40.528 40.800 0.076 0.000 0.906 47 D HN 0.326 nan 8.370 nan 0.000 0.528 48 G N 0.921 109.782 108.800 0.101 0.000 2.198 48 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 48 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 48 G C 0.312 175.312 174.900 0.166 0.000 1.042 48 G CA 0.484 45.626 45.100 0.070 0.000 0.791 48 G HN 0.449 nan 8.290 nan 0.000 0.502 49 R N -1.871 118.708 120.500 0.132 0.000 3.003 49 R HA 0.817 5.157 4.340 0.000 0.000 0.251 49 R C -0.314 176.015 176.300 0.047 0.000 1.265 49 R CA -0.439 55.723 56.100 0.103 0.000 1.026 49 R CB 1.602 31.934 30.300 0.054 0.000 1.307 49 R HN 0.720 nan 8.270 nan 0.000 0.475 50 V N -1.074 118.849 119.914 0.016 0.000 2.540 50 V HA 0.356 4.476 4.120 0.000 0.000 0.302 50 V C -0.173 175.916 176.094 -0.009 0.000 1.035 50 V CA -0.691 61.613 62.300 0.006 0.000 0.873 50 V CB 1.808 33.626 31.823 -0.009 0.000 0.992 50 V HN 0.646 nan 8.190 nan 0.000 0.428 51 D N 3.252 123.652 120.400 -0.001 0.000 2.160 51 D HA -0.134 4.506 4.640 0.000 0.000 0.189 51 D C 0.768 177.057 176.300 -0.019 0.000 1.003 51 D CA 2.196 56.192 54.000 -0.006 0.000 0.846 51 D CB -0.089 40.711 40.800 -0.000 0.000 0.949 51 D HN 0.553 nan 8.370 nan 0.000 0.446 52 V N 1.324 121.225 119.914 -0.022 0.000 2.435 52 V HA 0.291 4.412 4.120 0.000 0.000 0.290 52 V C -2.049 174.014 176.094 -0.052 0.000 1.030 52 V CA -1.860 60.420 62.300 -0.033 0.000 0.881 52 V CB 1.495 33.304 31.823 -0.024 0.000 0.983 52 V HN -0.021 nan 8.190 nan 0.000 0.445 53 P HA -0.036 nan 4.420 nan 0.000 0.268 53 P C 0.565 177.810 177.300 -0.092 0.000 1.189 53 P CA -0.052 62.983 63.100 -0.107 0.000 0.771 53 P CB 0.449 32.070 31.700 -0.132 0.000 0.822 54 L N 1.111 122.270 121.223 -0.106 0.000 2.291 54 L HA 0.078 4.418 4.340 0.000 0.000 0.214 54 L C 0.870 177.677 176.870 -0.104 0.000 1.120 54 L CA 1.515 56.297 54.840 -0.097 0.000 0.799 54 L CB -0.615 41.381 42.059 -0.105 0.000 0.925 54 L HN 0.315 nan 8.230 nan 0.000 0.446 55 L N -1.945 119.206 121.223 -0.121 0.000 2.518 55 L HA 0.745 5.085 4.340 0.000 0.000 0.257 55 L C -1.141 175.669 176.870 -0.098 0.000 0.980 55 L CA -0.585 54.186 54.840 -0.115 0.000 0.837 55 L CB 2.280 44.228 42.059 -0.185 0.000 1.410 55 L HN -0.145 nan 8.230 nan 0.000 0.410 56 A N 1.037 123.819 122.820 -0.064 0.000 2.581 56 A HA 0.708 5.028 4.320 0.000 0.000 0.294 56 A C -0.167 177.407 177.584 -0.015 0.000 1.035 56 A CA 0.128 52.133 52.037 -0.052 0.000 0.684 56 A CB 0.800 19.762 19.000 -0.064 0.000 1.282 56 A HN 1.442 nan 8.150 nan 0.000 0.417 57 G N 0.766 109.568 108.800 0.003 0.000 2.582 57 G HA2 -0.205 3.755 3.960 0.000 0.000 0.300 57 G HA3 -0.205 3.755 3.960 0.000 0.000 0.300 57 G C 0.818 175.734 174.900 0.026 0.000 1.300 57 G CA 0.867 45.979 45.100 0.020 0.000 0.959 57 G HN 1.182 nan 8.290 nan 0.000 0.548 58 E N 0.485 120.700 120.200 0.026 0.000 2.164 58 E HA -0.212 4.138 4.350 0.000 0.000 0.206 58 E C 2.448 179.069 176.600 0.034 0.000 1.032 58 E CA 2.037 58.455 56.400 0.029 0.000 0.832 58 E CB -0.406 29.308 29.700 0.023 0.000 0.742 58 E HN 0.746 nan 8.360 nan 0.000 0.460 59 E N 0.573 120.788 120.200 0.025 0.000 2.065 59 E HA -0.173 4.177 4.350 0.000 0.000 0.201 59 E C 1.666 178.298 176.600 0.054 0.000 1.016 59 E CA 0.443 56.861 56.400 0.030 0.000 0.818 59 E CB -0.235 29.470 29.700 0.007 0.000 0.749 59 E HN 0.198 nan 8.360 nan 0.000 0.453 63 G N 1.506 110.315 108.800 0.015 0.000 2.369 63 G HA2 0.366 4.326 3.960 0.000 0.000 0.293 63 G HA3 0.366 4.326 3.960 0.000 0.000 0.293 63 G C -2.005 172.776 174.900 -0.198 0.000 1.301 63 G CA -0.889 44.132 45.100 -0.132 0.000 0.913 63 G HN 0.850 nan 8.290 nan 0.000 0.540 64 E N -0.568 119.438 120.200 -0.324 0.000 2.266 64 E HA 0.622 4.972 4.350 0.000 0.000 0.277 64 E C -1.168 175.059 176.600 -0.620 0.000 1.018 64 E CA -0.325 55.872 56.400 -0.338 0.000 0.840 64 E CB 1.525 31.082 29.700 -0.239 0.000 1.082 64 E HN 0.414 nan 8.360 nan 0.000 0.395 65 Y N -0.061 119.872 120.300 -0.612 0.000 2.605 65 Y HA 0.526 5.076 4.550 0.001 0.000 0.343 65 Y C -0.094 175.306 175.900 -0.834 0.000 1.036 65 Y CA -0.827 56.872 58.100 -0.667 0.000 1.065 65 Y CB 1.545 39.606 38.460 -0.664 0.000 1.288 65 Y HN 0.215 nan 8.280 nan 0.000 0.481 69 F N 1.963 121.768 119.950 -0.242 0.000 2.420 69 F HA 0.199 4.726 4.527 0.000 0.000 0.352 69 F C 1.376 176.988 175.800 -0.314 0.000 1.108 69 F CA -0.336 57.536 58.000 -0.213 0.000 1.162 69 F CB 0.593 39.464 39.000 -0.216 0.000 1.118 69 F HN 0.403 nan 8.300 nan 0.000 0.510 70 H N 4.015 123.069 119.070 -0.026 0.000 2.768 70 H HA 0.220 4.776 4.556 0.000 0.000 0.219 70 H C 1.154 176.480 175.328 -0.003 0.000 1.898 70 H CA 0.162 56.190 56.048 -0.033 0.000 1.313 70 H CB 0.273 29.994 29.762 -0.070 0.000 1.701 70 H HN 0.886 nan 8.280 nan 0.000 0.534 71 A N 1.529 124.360 122.820 0.018 0.000 1.908 71 A HA -0.159 4.162 4.320 0.000 0.000 0.218 71 A C 2.631 180.302 177.584 0.146 0.000 1.181 71 A CA 1.546 53.599 52.037 0.027 0.000 0.627 71 A CB -0.828 18.201 19.000 0.049 0.000 0.818 71 A HN 0.625 nan 8.150 nan 0.000 0.445 72 G N 0.041 108.920 108.800 0.132 0.000 2.514 72 G HA2 -0.331 3.630 3.960 0.000 0.000 0.217 72 G HA3 -0.331 3.630 3.960 0.000 0.000 0.217 72 G C 1.182 176.176 174.900 0.157 0.000 1.198 72 G CA 1.284 46.476 45.100 0.154 0.000 0.780 72 G HN 0.499 nan 8.290 nan 0.000 0.565 73 D N -0.654 119.830 120.400 0.139 0.000 2.144 73 D HA -0.114 4.526 4.640 0.000 0.000 0.199 73 D C 1.955 178.312 176.300 0.095 0.000 0.984 73 D CA 0.963 55.032 54.000 0.115 0.000 0.834 73 D CB -0.306 40.566 40.800 0.120 0.000 0.955 73 D HN 0.410 nan 8.370 nan 0.000 0.465 74 Y N 0.992 121.266 120.300 -0.043 0.000 2.070 74 Y HA -0.263 4.288 4.550 0.000 0.000 0.280 74 Y C 2.023 177.845 175.900 -0.131 0.000 1.148 74 Y CA 1.513 59.521 58.100 -0.155 0.000 1.125 74 Y CB -0.692 37.552 38.460 -0.360 0.000 0.975 74 Y HN -0.183 nan 8.280 nan 0.000 0.492 75 F N 0.141 120.039 119.950 -0.087 0.000 2.293 75 F HA -0.050 4.477 4.527 0.000 0.000 0.300 75 F C 2.551 178.274 175.800 -0.130 0.000 1.086 75 F CA 0.899 58.793 58.000 -0.176 0.000 1.375 75 F CB -1.247 37.752 39.000 -0.001 0.000 1.045 75 F HN 0.197 nan 8.300 nan 0.000 0.516 76 A N 0.062 122.938 122.820 0.094 0.000 1.902 76 A HA -0.193 4.128 4.320 0.000 0.000 0.217 76 A C 2.352 179.936 177.584 0.001 0.000 1.181 76 A CA 1.955 54.026 52.037 0.057 0.000 0.623 76 A CB -1.204 17.832 19.000 0.060 0.000 0.818 76 A HN 0.378 nan 8.150 nan 0.000 0.443 77 S N -0.491 115.179 115.700 -0.050 0.000 2.500 77 S HA -0.077 4.394 4.470 0.000 0.000 0.239 77 S C 1.599 176.147 174.600 -0.086 0.000 0.989 77 S CA 1.253 59.414 58.200 -0.065 0.000 0.951 77 S CB -0.118 63.038 63.200 -0.074 0.000 0.759 77 S HN 0.601 nan 8.310 nan 0.000 0.523 78 K N 0.827 121.161 120.400 -0.109 0.000 2.240 78 K HA 0.251 4.572 4.320 0.000 0.000 0.202 78 K C 0.475 177.070 176.600 -0.010 0.000 1.053 78 K CA 0.119 56.360 56.287 -0.076 0.000 0.973 78 K CB -0.185 32.250 32.500 -0.108 0.000 0.924 78 K HN 0.340 nan 8.250 nan 0.000 0.477 83 A N -0.543 122.313 122.820 0.060 0.000 2.548 83 A HA 0.663 4.983 4.320 0.000 0.000 0.282 83 A C -0.452 177.165 177.584 0.054 0.000 1.288 83 A CA 0.314 52.387 52.037 0.061 0.000 0.748 83 A CB 0.239 19.285 19.000 0.076 0.000 1.339 83 A HN -0.068 nan 8.150 nan 0.000 0.475 84 D N -0.194 120.237 120.400 0.050 0.000 2.340 84 D HA 0.112 4.752 4.640 0.000 0.000 0.220 84 D C -0.288 176.038 176.300 0.045 0.000 1.039 84 D CA 1.009 55.035 54.000 0.043 0.000 0.866 84 D CB 0.549 41.372 40.800 0.037 0.000 0.913 84 D HN 0.440 nan 8.370 nan 0.000 0.523 85 Q N 0.653 120.485 119.800 0.052 0.000 3.853 85 Q HA 0.180 4.521 4.340 0.000 0.000 0.220 85 Q C -2.639 173.400 176.000 0.065 0.000 0.826 85 Q CA -1.040 54.795 55.803 0.053 0.000 0.821 85 Q CB 1.859 30.628 28.738 0.053 0.000 1.546 85 Q HN -0.042 nan 8.270 nan 0.000 0.410 86 P HA -0.044 nan 4.420 nan 0.000 0.265 86 P C 0.183 177.515 177.300 0.053 0.000 1.187 86 P CA -0.064 63.063 63.100 0.044 0.000 0.766 86 P CB 0.448 32.171 31.700 0.039 0.000 0.820 87 F N 3.677 123.538 119.950 -0.148 0.000 2.046 87 F HA -0.073 4.454 4.527 0.000 0.000 0.297 87 F C 0.573 176.310 175.800 -0.106 0.000 1.123 87 F CA 1.414 59.334 58.000 -0.134 0.000 1.199 87 F CB -0.233 38.590 39.000 -0.296 0.000 0.972 87 F HN 0.130 nan 8.300 nan 0.000 0.474 88 L N 1.515 122.642 121.223 -0.160 0.000 2.257 88 L HA 0.221 4.562 4.340 0.000 0.000 0.290 88 L C 1.101 177.923 176.870 -0.080 0.000 1.044 88 L CA 0.077 54.797 54.840 -0.199 0.000 0.810 88 L CB 1.226 43.254 42.059 -0.051 0.000 1.193 88 L HN 0.298 nan 8.230 nan 0.000 0.425 89 T N 0.399 114.886 114.554 -0.111 0.000 3.395 89 T HA 0.324 4.674 4.350 0.000 0.000 0.230 89 T C 0.655 175.305 174.700 -0.082 0.000 0.958 89 T CA 0.054 62.122 62.100 -0.054 0.000 1.377 89 T CB 0.238 69.072 68.868 -0.057 0.000 1.124 89 T HN 0.251 nan 8.240 nan 0.000 0.425 90 I N 2.904 123.385 120.570 -0.147 0.000 2.405 90 I HA 0.399 4.570 4.170 0.000 0.000 0.280 90 I C -0.827 175.164 176.117 -0.210 0.000 1.027 90 I CA -1.010 60.141 61.300 -0.249 0.000 1.161 90 I CB 1.929 39.733 38.000 -0.328 0.000 1.300 90 I HN 0.105 nan 8.210 nan 0.000 0.463 91 V N 5.334 125.127 119.914 -0.202 0.000 2.446 91 V HA 0.040 4.160 4.120 0.000 0.000 0.276 91 V C 0.711 176.763 176.094 -0.069 0.000 1.030 91 V CA 0.476 62.627 62.300 -0.248 0.000 1.033 91 V CB 1.075 32.592 31.823 -0.511 0.000 0.993 91 V HN 0.709 nan 8.190 nan 0.000 0.477 92 T N 5.295 119.824 114.554 -0.041 0.000 2.867 92 T HA 0.633 4.984 4.350 0.000 0.000 0.282 92 T C -0.774 174.017 174.700 0.151 0.000 1.000 92 T CA -0.394 61.726 62.100 0.033 0.000 1.042 92 T CB 1.197 70.058 68.868 -0.012 0.000 0.973 92 T HN 0.372 nan 8.240 nan 0.000 0.465 93 V N 6.175 126.216 119.914 0.212 0.000 2.524 93 V HA 0.535 4.655 4.120 0.000 0.000 0.297 93 V C 0.000 176.271 176.094 0.295 0.000 1.035 93 V CA -0.936 61.555 62.300 0.318 0.000 0.867 93 V CB 1.683 33.801 31.823 0.492 0.000 1.004 93 V HN 0.787 nan 8.190 nan 0.000 0.426 94 R N 4.352 124.980 120.500 0.212 0.000 2.532 94 R HA 0.821 5.161 4.340 0.000 0.000 0.295 94 R C -1.445 174.966 176.300 0.186 0.000 0.968 94 R CA -0.249 55.876 56.100 0.042 0.000 0.916 94 R CB 1.733 32.027 30.300 -0.009 0.000 1.124 94 R HN 0.678 nan 8.270 nan 0.000 0.463 95 F N -0.590 119.389 119.950 0.049 0.000 2.773 95 F HA 0.334 4.862 4.527 0.000 0.000 0.314 95 F C -1.530 174.289 175.800 0.031 0.000 1.160 95 F CA -1.127 56.894 58.000 0.036 0.000 0.920 95 F CB 1.365 40.380 39.000 0.026 0.000 1.323 95 F HN 0.356 nan 8.300 nan 0.000 0.457 96 Q N 2.033 121.954 119.800 0.202 0.000 2.309 96 Q HA 0.587 4.927 4.340 0.000 0.000 0.270 96 Q C -2.002 174.053 176.000 0.093 0.000 1.023 96 Q CA -0.686 55.172 55.803 0.091 0.000 0.758 96 Q CB 1.834 30.598 28.738 0.042 0.000 1.247 96 Q HN 0.865 nan 8.270 nan 0.000 0.455 97 L N 3.704 124.958 121.223 0.051 0.000 2.278 97 L HA 0.395 4.735 4.340 0.000 0.000 0.287 97 L C 0.777 177.685 176.870 0.064 0.000 1.072 97 L CA -0.238 54.494 54.840 -0.180 0.000 0.819 97 L CB 0.965 42.856 42.059 -0.279 0.000 1.176 97 L HN 0.847 nan 8.230 nan 0.000 0.435 98 A N 2.527 125.447 122.820 0.168 0.000 1.862 98 A HA -0.042 4.278 4.320 0.000 0.000 0.211 98 A C 0.872 178.575 177.584 0.199 0.000 1.220 98 A CA 0.458 52.597 52.037 0.171 0.000 0.616 98 A CB -0.016 19.081 19.000 0.162 0.000 0.878 98 A HN 0.681 nan 8.150 nan 0.000 0.453 99 D N -0.044 120.528 120.400 0.287 0.000 2.339 99 D HA 0.296 4.937 4.640 0.000 0.000 0.241 99 D C -2.063 174.392 176.300 0.259 0.000 1.183 99 D CA -1.914 52.217 54.000 0.218 0.000 0.859 99 D CB 1.276 42.170 40.800 0.156 0.000 1.067 99 D HN -0.017 nan 8.370 nan 0.000 0.484 100 P HA -0.018 nan 4.420 nan 0.000 0.228 100 P C 0.130 177.522 177.300 0.153 0.000 1.151 100 P CA 0.776 63.975 63.100 0.166 0.000 0.770 100 P CB 0.406 32.174 31.700 0.114 0.000 0.786 101 D N -1.756 118.724 120.400 0.134 0.000 2.407 101 D HA 0.157 4.797 4.640 0.000 0.000 0.208 101 D C 0.890 177.263 176.300 0.121 0.000 1.083 101 D CA 0.044 54.111 54.000 0.112 0.000 0.844 101 D CB 0.328 41.172 40.800 0.073 0.000 0.967 101 D HN 0.076 nan 8.370 nan 0.000 0.506 102 A N 0.704 123.576 122.820 0.086 0.000 2.287 102 A HA 0.328 4.649 4.320 0.000 0.000 0.273 102 A C -0.310 177.257 177.584 -0.027 0.000 1.091 102 A CA -0.167 51.834 52.037 -0.060 0.000 0.817 102 A CB 0.366 19.197 19.000 -0.282 0.000 1.069 102 A HN 0.024 nan 8.150 nan 0.000 0.492 103 H N -1.050 117.830 119.070 -0.316 0.000 2.472 103 H HA 0.560 5.116 4.556 0.000 0.000 0.335 103 H C -1.580 173.562 175.328 -0.310 0.000 1.136 103 H CA -0.072 55.886 56.048 -0.149 0.000 1.264 103 H CB 0.804 30.563 29.762 -0.005 0.000 1.486 103 H HN 0.505 nan 8.280 nan 0.000 0.517 104 Y N 1.586 122.005 120.300 0.198 0.000 2.333 104 Y HA 0.223 4.774 4.550 0.000 0.000 0.324 104 Y C -0.557 175.395 175.900 0.086 0.000 1.033 104 Y CA -0.755 57.413 58.100 0.113 0.000 1.224 104 Y CB 0.735 39.186 38.460 -0.015 0.000 1.120 104 Y HN 0.652 nan 8.280 nan 0.000 0.457 105 H N 4.231 123.314 119.070 0.021 0.000 2.623 105 H HA 0.512 5.068 4.556 0.000 0.000 0.299 105 H C -0.601 174.631 175.328 -0.160 0.000 1.052 105 H CA -0.857 55.155 56.048 -0.060 0.000 1.231 105 H CB 0.671 30.407 29.762 -0.043 0.000 1.389 105 H HN 0.569 nan 8.280 nan 0.000 0.469 106 I N 5.892 126.367 120.570 -0.158 0.000 2.503 106 I HA 0.263 4.434 4.170 0.000 0.000 0.277 106 I C -2.429 173.503 176.117 -0.307 0.000 1.078 106 I CA -1.941 59.177 61.300 -0.303 0.000 1.184 106 I CB 0.961 38.722 38.000 -0.397 0.000 1.353 106 I HN 0.299 nan 8.210 nan 0.000 0.490 107 P HA 0.196 nan 4.420 nan 0.000 0.274 107 P C -0.926 176.174 177.300 -0.334 0.000 1.246 107 P CA -0.426 62.474 63.100 -0.333 0.000 0.795 107 P CB 0.865 32.373 31.700 -0.319 0.000 1.006 108 L N 1.728 122.783 121.223 -0.281 0.000 2.404 108 L HA 0.392 4.733 4.340 0.000 0.000 0.272 108 L C -1.438 175.335 176.870 -0.161 0.000 0.980 108 L CA -0.242 54.403 54.840 -0.324 0.000 0.836 108 L CB 0.680 42.254 42.059 -0.808 0.000 1.238 108 L HN 0.166 nan 8.230 nan 0.000 0.408 109 L N 5.765 126.997 121.223 0.015 0.000 2.265 109 L HA 0.464 4.804 4.340 0.000 0.000 0.288 109 L C -0.678 176.237 176.870 0.076 0.000 1.058 109 L CA -0.496 54.374 54.840 0.050 0.000 0.809 109 L CB 1.421 43.544 42.059 0.106 0.000 1.179 109 L HN 0.539 nan 8.230 nan 0.000 0.429 110 L N 3.217 124.478 121.223 0.062 0.000 2.346 110 L HA 0.676 5.017 4.340 0.000 0.000 0.274 110 L C -0.400 176.654 176.870 0.306 0.000 1.007 110 L CA 0.278 55.218 54.840 0.166 0.000 0.818 110 L CB 2.131 44.224 42.059 0.056 0.000 1.284 110 L HN 0.528 nan 8.230 nan 0.000 0.424 111 S N 3.321 119.223 115.700 0.337 0.000 2.569 111 S HA 0.616 5.086 4.470 0.000 0.000 0.280 111 S C -2.356 172.284 174.600 0.067 0.000 1.111 111 S CA -1.169 57.172 58.200 0.236 0.000 0.887 111 S CB 1.952 65.256 63.200 0.173 0.000 1.095 111 S HN 0.540 nan 8.310 nan 0.000 0.476 112 P HA 0.047 nan 4.420 nan 0.000 0.223 112 P C -0.109 176.928 177.300 -0.438 0.000 1.144 112 P CA 1.222 63.960 63.100 -0.603 0.000 0.783 112 P CB 0.048 31.432 31.700 -0.527 0.000 0.771 113 F N -2.039 117.931 119.950 0.033 0.000 2.815 113 F HA 0.511 5.038 4.527 0.000 0.000 0.323 113 F C 0.933 176.846 175.800 0.188 0.000 1.151 113 F CA -0.199 57.862 58.000 0.102 0.000 1.191 113 F CB 0.975 39.905 39.000 -0.116 0.000 1.069 113 F HN -0.231 nan 8.300 nan 0.000 0.514 114 G N 0.050 109.056 108.800 0.344 0.000 2.519 114 G HA2 0.491 4.451 3.960 0.000 0.000 0.292 114 G HA3 0.491 4.451 3.960 0.000 0.000 0.292 114 G C -2.265 172.840 174.900 0.342 0.000 1.507 114 G CA -0.718 44.553 45.100 0.284 0.000 0.806 114 G HN 0.028 nan 8.290 nan 0.000 0.523 115 Y N -1.643 118.713 120.300 0.094 0.000 2.592 115 Y HA 0.821 5.371 4.550 0.000 0.000 0.334 115 Y C -0.900 175.026 175.900 0.043 0.000 1.136 115 Y CA -1.610 56.522 58.100 0.054 0.000 1.042 115 Y CB 1.847 40.317 38.460 0.018 0.000 1.325 115 Y HN 0.664 nan 8.280 nan 0.000 0.457 116 Q N 1.676 121.570 119.800 0.156 0.000 2.307 116 Q HA 0.736 5.076 4.340 0.000 0.000 0.262 116 Q C -2.077 174.043 176.000 0.199 0.000 0.961 116 Q CA -0.719 55.151 55.803 0.111 0.000 0.882 116 Q CB 1.988 30.790 28.738 0.106 0.000 1.264 116 Q HN 0.738 nan 8.270 nan 0.000 0.446 117 V N 6.575 126.594 119.914 0.176 0.000 2.409 117 V HA 0.640 4.760 4.120 0.000 0.000 0.291 117 V C -1.040 175.179 176.094 0.208 0.000 1.020 117 V CA -0.569 61.823 62.300 0.153 0.000 0.848 117 V CB 0.537 32.453 31.823 0.155 0.000 0.990 117 V HN 0.800 nan 8.190 nan 0.000 0.430 118 Y N 2.515 122.818 120.300 0.004 0.000 2.670 118 Y HA 0.731 5.281 4.550 0.000 0.000 0.334 118 Y C -0.678 175.229 175.900 0.011 0.000 1.185 118 Y CA -1.761 56.346 58.100 0.012 0.000 1.053 118 Y CB 1.546 40.015 38.460 0.014 0.000 1.298 118 Y HN 0.493 nan 8.280 nan 0.000 0.459 119 R N 1.820 122.386 120.500 0.110 0.000 2.233 119 R HA 0.582 4.923 4.340 0.000 0.000 0.334 119 R C 0.130 176.528 176.300 0.162 0.000 1.037 119 R CA 0.025 56.147 56.100 0.035 0.000 0.920 119 R CB 0.310 30.671 30.300 0.102 0.000 1.137 119 R HN 1.062 nan 8.270 nan 0.000 0.492 120 G N 1.453 110.267 108.800 0.024 0.000 3.086 120 G HA2 0.369 4.329 3.960 0.000 0.000 0.159 120 G HA3 0.369 4.329 3.960 0.000 0.000 0.159 120 G C -0.568 174.380 174.900 0.080 0.000 1.654 120 G CA 0.295 45.529 45.100 0.225 0.000 1.078 120 G HN 0.718 nan 8.290 nan 0.000 0.558 121 S N 0.000 115.699 115.700 -0.001 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.063 58.200 -0.227 0.000 1.107 121 S CB 0.000 63.122 63.200 -0.130 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517