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 2hd3_1_H DATA FIRST_RESID 2 DATA SEQUENCE KLAVVTGQIV CTVRHHGLAH DKLLXVEXID PQGNPDGQCA VAIDNIGAGT DATA SEQUENCE GEWVLLVSGS SARQAHKSET SPVDLCVIGI VDEVVSGGQV IFHKLE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.539 176.600 -0.102 0.000 0.988 2 K CA 0.000 56.246 56.287 -0.069 0.000 0.838 2 K CB 0.000 32.455 32.500 -0.076 0.000 1.064 3 L N 1.206 122.341 121.223 -0.147 0.000 2.395 3 L HA 0.709 5.049 4.340 0.000 0.000 0.269 3 L C 0.030 176.683 176.870 -0.361 0.000 1.133 3 L CA -0.294 54.397 54.840 -0.249 0.000 0.812 3 L CB 1.333 43.207 42.059 -0.308 0.000 1.125 3 L HN 0.938 nan 8.230 nan 0.000 0.452 4 A N 2.479 125.042 122.820 -0.429 0.000 2.604 4 A HA 0.647 4.967 4.320 0.000 0.000 0.295 4 A C -1.490 175.797 177.584 -0.494 0.000 1.067 4 A CA -0.455 51.323 52.037 -0.432 0.000 0.683 4 A CB 1.832 20.688 19.000 -0.241 0.000 1.281 4 A HN 0.393 nan 8.150 nan 0.000 0.407 5 V N 1.414 121.055 119.914 -0.455 0.000 2.630 5 V HA 0.621 4.741 4.120 0.000 0.000 0.305 5 V C -0.493 175.534 176.094 -0.113 0.000 1.046 5 V CA -0.467 61.660 62.300 -0.288 0.000 0.934 5 V CB 1.771 33.454 31.823 -0.233 0.000 1.003 5 V HN 0.845 nan 8.190 nan 0.000 0.451 6 V N 6.626 126.526 119.914 -0.024 0.000 2.356 6 V HA 0.193 4.313 4.120 0.000 0.000 0.258 6 V C 1.404 177.504 176.094 0.010 0.000 1.065 6 V CA 0.686 62.983 62.300 -0.005 0.000 0.935 6 V CB 0.634 32.470 31.823 0.022 0.000 1.061 6 V HN 1.129 nan 8.190 nan 0.000 0.484 7 T N 1.193 115.744 114.554 -0.006 0.000 3.054 7 T HA 0.412 4.762 4.350 0.000 0.000 0.259 7 T C 0.857 175.561 174.700 0.007 0.000 1.092 7 T CA 0.601 62.703 62.100 0.003 0.000 1.121 7 T CB 0.569 69.431 68.868 -0.009 0.000 0.912 7 T HN 0.879 nan 8.240 nan 0.000 0.489 8 G N 0.365 109.167 108.800 0.003 0.000 2.450 8 G HA2 0.555 4.515 3.960 0.000 0.000 0.273 8 G HA3 0.555 4.515 3.960 0.000 0.000 0.273 8 G C -2.201 172.701 174.900 0.002 0.000 1.221 8 G CA -0.621 44.482 45.100 0.005 0.000 0.900 8 G HN 0.621 nan 8.290 nan 0.000 0.483 9 Q N -1.421 118.380 119.800 0.002 0.000 2.590 9 Q HA 0.777 5.117 4.340 0.000 0.000 0.295 9 Q C -1.619 174.380 176.000 -0.003 0.000 0.973 9 Q CA -0.978 54.825 55.803 0.001 0.000 0.768 9 Q CB 2.479 31.222 28.738 0.008 0.000 1.479 9 Q HN 0.534 nan 8.270 nan 0.000 0.419 10 I N 0.942 121.509 120.570 -0.005 0.000 2.608 10 I HA 0.517 4.687 4.170 0.000 0.000 0.295 10 I C -1.065 175.049 176.117 -0.006 0.000 1.049 10 I CA -1.374 59.921 61.300 -0.009 0.000 1.063 10 I CB 2.515 40.505 38.000 -0.017 0.000 1.248 10 I HN 0.409 nan 8.210 nan 0.000 0.424 11 V N 4.603 124.514 119.914 -0.005 0.000 2.409 11 V HA 0.317 4.437 4.120 0.000 0.000 0.291 11 V C -0.711 175.377 176.094 -0.010 0.000 1.020 11 V CA -0.432 61.866 62.300 -0.003 0.000 0.848 11 V CB 1.439 33.265 31.823 0.004 0.000 0.990 11 V HN 0.787 nan 8.190 nan 0.000 0.430 12 C N 3.966 123.256 119.300 -0.017 0.000 2.521 12 C HA 0.298 4.758 4.460 0.000 0.000 0.291 12 C C 1.838 176.809 174.990 -0.031 0.000 1.074 12 C CA -0.084 58.918 59.018 -0.026 0.000 1.495 12 C CB 0.384 28.102 27.740 -0.037 0.000 1.862 12 C HN 1.056 nan 8.230 nan 0.000 0.418 13 T N -0.493 114.051 114.554 -0.017 0.000 2.708 13 T HA -0.072 4.278 4.350 0.000 0.000 0.266 13 T C 0.690 175.374 174.700 -0.027 0.000 1.037 13 T CA 1.187 63.279 62.100 -0.012 0.000 1.146 13 T CB -0.198 68.674 68.868 0.006 0.000 0.865 13 T HN 0.353 nan 8.240 nan 0.000 0.435 14 V N 4.575 124.472 119.914 -0.028 0.000 2.353 14 V HA 0.495 4.615 4.120 0.000 0.000 0.264 14 V C 0.340 176.393 176.094 -0.068 0.000 1.049 14 V CA -0.818 61.457 62.300 -0.042 0.000 0.896 14 V CB -0.304 31.502 31.823 -0.029 0.000 1.025 14 V HN 0.651 nan 8.190 nan 0.000 0.475 15 R N 2.537 122.971 120.500 -0.111 0.000 2.781 15 R HA 0.449 4.789 4.340 0.000 0.000 0.269 15 R C -0.699 175.479 176.300 -0.203 0.000 1.025 15 R CA -1.054 54.977 56.100 -0.114 0.000 0.914 15 R CB 1.213 31.462 30.300 -0.086 0.000 1.236 15 R HN 0.592 nan 8.270 nan 0.000 0.465 16 H N 0.721 119.660 119.070 -0.218 0.000 3.094 16 H HA -0.003 4.553 4.556 0.000 0.000 0.320 16 H C 0.550 175.740 175.328 -0.230 0.000 1.000 16 H CA 1.146 57.048 56.048 -0.244 0.000 1.413 16 H CB 0.527 30.216 29.762 -0.123 0.000 1.405 16 H HN 0.669 nan 8.280 nan 0.000 0.586 17 H N 2.138 121.040 119.070 -0.279 0.000 2.489 17 H HA -0.074 4.482 4.556 0.000 0.000 0.293 17 H C 2.162 177.484 175.328 -0.010 0.000 1.066 17 H CA 0.813 56.778 56.048 -0.139 0.000 1.305 17 H CB 0.297 29.962 29.762 -0.162 0.000 1.386 17 H HN 0.840 nan 8.280 nan 0.000 0.551 18 G N 0.505 109.425 108.800 0.199 0.000 2.509 18 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 18 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 18 G C 1.208 176.287 174.900 0.299 0.000 1.124 18 G CA 0.375 45.682 45.100 0.346 0.000 0.776 18 G HN 0.207 nan 8.290 nan 0.000 0.547 19 L N -0.240 121.106 121.223 0.206 0.000 2.529 19 L HA 0.393 4.733 4.340 0.000 0.000 0.223 19 L C 2.231 179.184 176.870 0.139 0.000 1.113 19 L CA 0.555 55.485 54.840 0.150 0.000 0.861 19 L CB -1.093 40.976 42.059 0.016 0.000 1.012 19 L HN 0.424 nan 8.230 nan 0.000 0.461 20 A N 0.569 123.444 122.820 0.092 0.000 5.150 20 A HA -0.347 3.973 4.320 0.000 0.000 0.324 20 A C 1.219 178.720 177.584 -0.139 0.000 1.862 20 A CA 1.762 53.843 52.037 0.074 0.000 0.710 20 A CB -1.422 17.675 19.000 0.161 0.000 1.367 20 A HN 0.527 nan 8.150 nan 0.000 0.380 21 H N 0.813 119.931 119.070 0.080 0.000 2.575 21 H HA 0.319 4.875 4.556 0.000 0.000 0.256 21 H C -0.904 174.463 175.328 0.064 0.000 1.162 21 H CA 0.111 56.196 56.048 0.061 0.000 0.969 21 H CB -0.134 29.656 29.762 0.046 0.000 1.796 21 H HN 0.641 nan 8.280 nan 0.000 0.607 22 D N 1.793 122.273 120.400 0.133 0.000 2.382 22 D HA 0.031 4.671 4.640 0.000 0.000 0.245 22 D C 0.401 176.744 176.300 0.072 0.000 1.120 22 D CA 0.104 54.179 54.000 0.125 0.000 0.890 22 D CB 1.237 42.154 40.800 0.195 0.000 1.201 22 D HN -0.157 nan 8.370 nan 0.000 0.433 23 K N 1.694 122.133 120.400 0.064 0.000 2.382 23 K HA 0.217 4.537 4.320 0.000 0.000 0.275 23 K C -0.442 176.167 176.600 0.016 0.000 1.009 23 K CA -0.058 56.253 56.287 0.039 0.000 0.970 23 K CB 0.518 33.042 32.500 0.040 0.000 0.934 23 K HN 0.428 nan 8.250 nan 0.000 0.479 24 L N 5.306 126.530 121.223 0.002 0.000 2.276 24 L HA 0.381 4.721 4.340 0.000 0.000 0.286 24 L C 0.097 176.961 176.870 -0.011 0.000 1.024 24 L CA -0.458 54.373 54.840 -0.015 0.000 0.826 24 L CB 0.480 42.524 42.059 -0.025 0.000 1.211 24 L HN 0.282 nan 8.230 nan 0.000 0.422 31 D N 7.696 128.022 120.400 -0.124 0.000 2.352 31 D HA 0.110 4.750 4.640 0.000 0.000 0.238 31 D C -1.761 174.514 176.300 -0.042 0.000 1.286 31 D CA -1.410 52.550 54.000 -0.067 0.000 0.923 31 D CB 0.159 40.938 40.800 -0.034 0.000 1.146 31 D HN 0.273 nan 8.370 nan 0.000 0.471 32 P HA -0.104 nan 4.420 nan 0.000 0.234 32 P C 0.321 177.647 177.300 0.043 0.000 1.167 32 P CA 0.992 64.099 63.100 0.011 0.000 0.763 32 P CB 0.211 31.916 31.700 0.008 0.000 0.835 33 Q N -0.896 118.932 119.800 0.047 0.000 2.247 33 Q HA 0.358 4.698 4.340 0.000 0.000 0.204 33 Q C 1.321 177.396 176.000 0.125 0.000 0.872 33 Q CA 0.598 56.445 55.803 0.073 0.000 0.951 33 Q CB -0.362 28.409 28.738 0.054 0.000 1.099 33 Q HN 0.233 nan 8.270 nan 0.000 0.501 34 G N 0.574 109.465 108.800 0.152 0.000 2.137 34 G HA2 -0.253 3.707 3.960 0.000 0.000 0.237 34 G HA3 -0.253 3.707 3.960 0.000 0.000 0.237 34 G C -0.271 174.801 174.900 0.286 0.000 1.002 34 G CA -0.173 45.127 45.100 0.332 0.000 0.702 34 G HN 0.306 nan 8.290 nan 0.000 0.515 35 N N 0.964 119.731 118.700 0.111 0.000 2.342 35 N HA 0.413 5.154 4.740 0.000 0.000 0.293 35 N C -2.857 172.643 175.510 -0.017 0.000 1.026 35 N CA -1.346 51.749 53.050 0.076 0.000 0.857 35 N CB 2.912 41.436 38.487 0.061 0.000 1.256 35 N HN 0.032 nan 8.380 nan 0.000 0.484 36 P HA 0.059 nan 4.420 nan 0.000 0.271 36 P C -0.541 176.726 177.300 -0.055 0.000 1.233 36 P CA 0.005 63.053 63.100 -0.087 0.000 0.764 36 P CB 1.170 32.828 31.700 -0.070 0.000 0.825 37 D N 3.558 123.917 120.400 -0.069 0.000 2.149 37 D HA 0.092 4.732 4.640 0.000 0.000 0.291 37 D C 1.447 177.721 176.300 -0.043 0.000 1.134 37 D CA -0.089 53.883 54.000 -0.047 0.000 1.056 37 D CB -0.513 40.258 40.800 -0.049 0.000 1.151 37 D HN 0.440 nan 8.370 nan 0.000 0.479 38 G N -1.114 107.662 108.800 -0.040 0.000 3.596 38 G HA2 0.033 3.993 3.960 0.000 0.000 0.274 38 G HA3 0.033 3.993 3.960 0.000 0.000 0.274 38 G C 0.101 174.977 174.900 -0.040 0.000 1.007 38 G CA -0.238 44.841 45.100 -0.035 0.000 0.825 38 G HN 0.090 nan 8.290 nan 0.000 0.508 39 Q N 0.675 120.444 119.800 -0.051 0.000 2.294 39 Q HA 0.402 4.742 4.340 0.000 0.000 0.257 39 Q C -0.694 175.270 176.000 -0.060 0.000 0.955 39 Q CA -0.034 55.737 55.803 -0.053 0.000 0.936 39 Q CB 1.841 30.544 28.738 -0.058 0.000 1.188 39 Q HN 0.192 nan 8.270 nan 0.000 0.420 40 C N 1.566 120.835 119.300 -0.051 0.000 2.667 40 C HA 0.997 5.457 4.460 0.000 0.000 0.323 40 C C 0.091 175.051 174.990 -0.050 0.000 1.214 40 C CA -0.370 58.617 59.018 -0.053 0.000 1.721 40 C CB 1.621 29.335 27.740 -0.043 0.000 2.275 40 C HN 0.980 nan 8.230 nan 0.000 0.491 41 A N 0.832 123.621 122.820 -0.052 0.000 2.536 41 A HA 0.823 5.143 4.320 0.000 0.000 0.293 41 A C -1.871 175.684 177.584 -0.047 0.000 1.119 41 A CA -0.335 51.673 52.037 -0.049 0.000 0.654 41 A CB 0.569 19.537 19.000 -0.053 0.000 1.291 41 A HN 0.715 nan 8.150 nan 0.000 0.439 42 V N 0.379 120.265 119.914 -0.047 0.000 2.459 42 V HA 0.750 4.870 4.120 0.000 0.000 0.295 42 V C 0.364 176.428 176.094 -0.051 0.000 1.029 42 V CA 0.101 62.374 62.300 -0.045 0.000 0.874 42 V CB 1.162 32.959 31.823 -0.044 0.000 0.985 42 V HN 1.602 nan 8.190 nan 0.000 0.438 43 A N 4.451 127.243 122.820 -0.047 0.000 2.374 43 A HA 0.878 5.198 4.320 0.000 0.000 0.317 43 A C -0.866 176.691 177.584 -0.045 0.000 1.094 43 A CA -0.662 51.346 52.037 -0.048 0.000 0.765 43 A CB 1.345 20.320 19.000 -0.042 0.000 1.268 43 A HN 0.792 nan 8.150 nan 0.000 0.438 44 I N 0.817 121.352 120.570 -0.058 0.000 2.581 44 I HA 0.451 4.621 4.170 0.000 0.000 0.288 44 I C -0.660 175.458 176.117 0.002 0.000 1.047 44 I CA 0.409 61.675 61.300 -0.056 0.000 1.374 44 I CB 1.055 38.964 38.000 -0.152 0.000 1.423 44 I HN 0.639 nan 8.210 nan 0.000 0.549 45 D N 3.720 124.141 120.400 0.035 0.000 2.936 45 D HA 0.318 4.958 4.640 0.000 0.000 0.238 45 D C -0.657 175.691 176.300 0.080 0.000 1.248 45 D CA -0.467 53.564 54.000 0.052 0.000 0.903 45 D CB 1.053 41.873 40.800 0.034 0.000 1.544 45 D HN 0.604 nan 8.370 nan 0.000 0.543 46 N N 2.783 121.533 118.700 0.082 0.000 2.143 46 N HA 0.205 4.945 4.740 0.000 0.000 0.229 46 N C 0.384 175.924 175.510 0.049 0.000 1.294 46 N CA -0.164 52.931 53.050 0.075 0.000 0.883 46 N CB 0.281 38.817 38.487 0.082 0.000 1.148 46 N HN 0.332 nan 8.380 nan 0.000 0.511 47 I N 0.018 120.615 120.570 0.046 0.000 3.854 47 I HA 0.310 4.480 4.170 0.000 0.000 0.312 47 I C 0.590 176.729 176.117 0.036 0.000 1.273 47 I CA 0.417 61.739 61.300 0.037 0.000 1.298 47 I CB 0.166 38.188 38.000 0.036 0.000 1.071 47 I HN 0.356 nan 8.210 nan 0.000 0.428 48 G N 2.682 111.505 108.800 0.039 0.000 2.643 48 G HA2 -0.054 3.906 3.960 0.000 0.000 0.280 48 G HA3 -0.054 3.906 3.960 0.000 0.000 0.280 48 G C -0.125 174.798 174.900 0.039 0.000 1.120 48 G CA -0.019 45.104 45.100 0.038 0.000 1.165 48 G HN 0.484 nan 8.290 nan 0.000 0.540 49 A N 0.106 122.950 122.820 0.040 0.000 2.312 49 A HA 1.004 5.324 4.320 0.000 0.000 0.326 49 A C 0.863 178.472 177.584 0.043 0.000 1.172 49 A CA 0.408 52.471 52.037 0.045 0.000 0.821 49 A CB 1.533 20.559 19.000 0.043 0.000 1.166 49 A HN 1.896 nan 8.150 nan 0.000 0.493 50 G N -0.098 108.732 108.800 0.050 0.000 2.601 50 G HA2 0.548 4.508 3.960 0.000 0.000 0.317 50 G HA3 0.548 4.508 3.960 0.000 0.000 0.317 50 G C -0.187 174.744 174.900 0.052 0.000 1.246 50 G CA -0.422 44.706 45.100 0.047 0.000 1.012 50 G HN 0.708 nan 8.290 nan 0.000 0.494 51 T N -0.238 114.344 114.554 0.046 0.000 2.930 51 T HA 0.404 4.754 4.350 0.000 0.000 0.306 51 T C 1.479 176.222 174.700 0.070 0.000 1.045 51 T CA 1.492 63.621 62.100 0.049 0.000 1.134 51 T CB 0.937 69.829 68.868 0.039 0.000 0.961 51 T HN 1.866 nan 8.240 nan 0.000 0.545 52 G N 2.126 110.978 108.800 0.087 0.000 2.176 52 G HA2 -0.199 3.761 3.960 0.000 0.000 0.253 52 G HA3 -0.199 3.761 3.960 0.000 0.000 0.253 52 G C -0.089 174.923 174.900 0.186 0.000 0.979 52 G CA -0.104 45.072 45.100 0.125 0.000 0.641 52 G HN 0.700 nan 8.290 nan 0.000 0.530 53 E N -0.962 119.342 120.200 0.173 0.000 2.222 53 E HA 0.488 4.838 4.350 0.000 0.000 0.272 53 E C -0.608 176.159 176.600 0.278 0.000 0.982 53 E CA -0.940 55.595 56.400 0.226 0.000 0.842 53 E CB 0.915 30.708 29.700 0.156 0.000 1.144 53 E HN 0.181 nan 8.360 nan 0.000 0.397 54 W N 2.306 123.552 121.300 -0.091 0.000 2.351 54 W HA 0.320 4.980 4.660 0.000 0.000 0.311 54 W C -0.199 176.258 176.519 -0.104 0.000 1.168 54 W CA -0.482 56.717 57.345 -0.242 0.000 1.200 54 W CB 0.825 29.884 29.460 -0.667 0.000 1.221 54 W HN 0.215 nan 8.180 nan 0.000 0.519 55 V N 2.001 121.927 119.914 0.021 0.000 3.158 55 V HA 0.732 4.852 4.120 0.000 0.000 0.311 55 V C -1.570 174.510 176.094 -0.024 0.000 1.181 55 V CA -1.417 60.897 62.300 0.022 0.000 1.054 55 V CB 1.735 33.560 31.823 0.003 0.000 1.085 55 V HN 0.259 nan 8.190 nan 0.000 0.446 56 L N 1.435 122.657 121.223 -0.003 0.000 2.329 56 L HA 0.792 5.132 4.340 0.000 0.000 0.279 56 L C -0.881 175.976 176.870 -0.022 0.000 1.014 56 L CA -0.326 54.505 54.840 -0.015 0.000 0.814 56 L CB 1.245 43.312 42.059 0.013 0.000 1.257 56 L HN 0.766 nan 8.230 nan 0.000 0.424 57 L N 5.062 126.262 121.223 -0.038 0.000 2.354 57 L HA 0.751 5.091 4.340 0.000 0.000 0.269 57 L C -0.907 175.946 176.870 -0.027 0.000 1.005 57 L CA -1.087 53.732 54.840 -0.034 0.000 0.819 57 L CB 2.086 44.113 42.059 -0.053 0.000 1.311 57 L HN 0.396 nan 8.230 nan 0.000 0.423 58 V N 1.105 121.007 119.914 -0.020 0.000 2.604 58 V HA 0.677 4.797 4.120 0.000 0.000 0.305 58 V C -0.343 175.739 176.094 -0.021 0.000 1.043 58 V CA 0.030 62.321 62.300 -0.016 0.000 0.888 58 V CB 2.207 34.027 31.823 -0.005 0.000 0.995 58 V HN 0.902 nan 8.190 nan 0.000 0.429 59 S N 3.807 119.493 115.700 -0.023 0.000 2.739 59 S HA 0.979 5.449 4.470 0.000 0.000 0.306 59 S C 0.357 174.944 174.600 -0.022 0.000 1.115 59 S CA 0.042 58.226 58.200 -0.027 0.000 0.985 59 S CB 1.420 64.601 63.200 -0.031 0.000 1.133 59 S HN 2.043 nan 8.310 nan 0.000 0.541 60 G N 1.699 110.483 108.800 -0.026 0.000 2.539 60 G HA2 -0.303 3.657 3.960 0.000 0.000 0.256 60 G HA3 -0.303 3.657 3.960 0.000 0.000 0.256 60 G C 0.925 175.814 174.900 -0.018 0.000 1.233 60 G CA 0.456 45.543 45.100 -0.022 0.000 0.936 60 G HN 1.408 nan 8.290 nan 0.000 0.571 61 S N -0.826 114.867 115.700 -0.013 0.000 2.453 61 S HA 0.066 4.536 4.470 0.000 0.000 0.231 61 S C 2.264 176.863 174.600 -0.001 0.000 1.005 61 S CA 1.974 60.169 58.200 -0.008 0.000 0.949 61 S CB -0.114 63.083 63.200 -0.006 0.000 0.774 61 S HN 1.149 nan 8.310 nan 0.000 0.510 62 S N 1.926 117.625 115.700 -0.001 0.000 2.453 62 S HA 0.273 4.743 4.470 0.000 0.000 0.231 62 S C 2.156 176.762 174.600 0.010 0.000 1.005 62 S CA 0.658 58.861 58.200 0.004 0.000 0.949 62 S CB -0.447 62.754 63.200 0.002 0.000 0.774 62 S HN 0.750 nan 8.310 nan 0.000 0.510 63 A N 2.328 125.151 122.820 0.004 0.000 1.929 63 A HA -0.047 4.273 4.320 0.000 0.000 0.216 63 A C 2.143 179.746 177.584 0.032 0.000 1.176 63 A CA 0.808 52.850 52.037 0.009 0.000 0.628 63 A CB -0.333 18.658 19.000 -0.014 0.000 0.816 63 A HN 0.369 nan 8.150 nan 0.000 0.444 64 R N -0.450 120.064 120.500 0.022 0.000 2.080 64 R HA -0.156 4.184 4.340 0.000 0.000 0.236 64 R C 2.361 178.706 176.300 0.076 0.000 1.137 64 R CA 1.582 57.709 56.100 0.046 0.000 0.943 64 R CB -0.477 29.836 30.300 0.022 0.000 0.846 64 R HN 0.585 nan 8.270 nan 0.000 0.431 65 Q N 0.266 120.093 119.800 0.045 0.000 2.084 65 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 65 Q C 2.230 178.256 176.000 0.044 0.000 0.978 65 Q CA 1.590 57.416 55.803 0.037 0.000 0.844 65 Q CB -0.284 28.468 28.738 0.022 0.000 0.898 65 Q HN 0.361 nan 8.270 nan 0.000 0.426 66 A N 0.932 123.782 122.820 0.051 0.000 1.908 66 A HA -0.247 4.073 4.320 0.000 0.000 0.218 66 A C 1.995 179.630 177.584 0.087 0.000 1.181 66 A CA 1.789 53.858 52.037 0.054 0.000 0.627 66 A CB -0.945 18.083 19.000 0.046 0.000 0.818 66 A HN 0.524 nan 8.150 nan 0.000 0.445 67 H N -1.402 117.670 119.070 0.003 0.000 2.276 67 H HA -0.076 4.480 4.556 0.000 0.000 0.301 67 H C 1.945 177.281 175.328 0.013 0.000 1.073 67 H CA 1.984 58.036 56.048 0.007 0.000 1.311 67 H CB 0.092 29.857 29.762 0.004 0.000 1.379 67 H HN 0.517 nan 8.280 nan 0.000 0.494 68 K N -0.924 119.441 120.400 -0.059 0.000 3.164 68 K HA 0.041 4.361 4.320 0.000 0.000 0.214 68 K C -0.368 176.221 176.600 -0.018 0.000 1.957 68 K CA 0.541 56.748 56.287 -0.133 0.000 1.446 68 K CB 0.541 32.883 32.500 -0.264 0.000 2.272 68 K HN 0.343 nan 8.250 nan 0.000 0.592 69 S N -0.639 115.082 115.700 0.036 0.000 2.727 69 S HA 0.182 4.652 4.470 0.000 0.000 0.278 69 S C 0.238 174.867 174.600 0.048 0.000 1.186 69 S CA -0.339 57.882 58.200 0.035 0.000 0.836 69 S CB 1.385 64.600 63.200 0.025 0.000 1.186 69 S HN 0.225 nan 8.310 nan 0.000 0.499 70 E N 0.441 120.660 120.200 0.032 0.000 2.409 70 E HA -0.049 4.302 4.350 0.000 0.000 0.198 70 E C 1.577 178.193 176.600 0.028 0.000 1.024 70 E CA 1.812 58.227 56.400 0.026 0.000 0.861 70 E CB -0.330 29.380 29.700 0.017 0.000 0.788 70 E HN 0.749 nan 8.360 nan 0.000 0.521 71 T N -2.859 111.720 114.554 0.042 0.000 3.065 71 T HA 0.155 4.505 4.350 0.000 0.000 0.252 71 T C 0.773 175.506 174.700 0.055 0.000 1.099 71 T CA -0.089 62.039 62.100 0.047 0.000 1.063 71 T CB 0.022 68.928 68.868 0.063 0.000 0.948 71 T HN -0.082 nan 8.240 nan 0.000 0.506 72 S N 4.443 120.190 115.700 0.080 0.000 2.546 72 S HA 0.217 4.687 4.470 0.000 0.000 0.290 72 S C -2.081 172.499 174.600 -0.033 0.000 1.290 72 S CA -0.766 57.495 58.200 0.102 0.000 1.069 72 S CB 0.671 64.019 63.200 0.248 0.000 0.846 72 S HN 0.406 nan 8.310 nan 0.000 0.495 73 P HA 0.186 nan 4.420 nan 0.000 0.212 73 P C -0.477 176.705 177.300 -0.197 0.000 1.816 73 P CA -0.131 62.824 63.100 -0.242 0.000 0.944 73 P CB -0.451 30.932 31.700 -0.528 0.000 1.896 74 V N -1.201 118.623 119.914 -0.150 0.000 3.141 74 V HA 0.729 4.849 4.120 0.000 0.000 0.312 74 V C -0.106 175.931 176.094 -0.095 0.000 1.157 74 V CA -0.872 61.339 62.300 -0.149 0.000 1.041 74 V CB 2.547 34.244 31.823 -0.211 0.000 1.071 74 V HN 0.114 nan 8.190 nan 0.000 0.441 75 D N 0.380 120.729 120.400 -0.084 0.000 2.615 75 D HA 0.401 5.041 4.640 0.000 0.000 0.274 75 D C -0.635 175.633 176.300 -0.053 0.000 1.512 75 D CA 0.049 54.013 54.000 -0.060 0.000 0.803 75 D CB 0.681 41.446 40.800 -0.058 0.000 1.182 75 D HN 0.646 nan 8.370 nan 0.000 0.473 76 L N 0.521 121.709 121.223 -0.058 0.000 2.905 76 L HA 0.456 4.796 4.340 0.000 0.000 0.260 76 L C -2.199 174.644 176.870 -0.046 0.000 0.933 76 L CA -0.497 54.314 54.840 -0.049 0.000 1.034 76 L CB 1.403 43.430 42.059 -0.053 0.000 1.550 76 L HN 0.288 nan 8.230 nan 0.000 0.480 77 C N 4.021 123.305 119.300 -0.027 0.000 2.802 77 C HA 0.843 5.303 4.460 0.000 0.000 0.307 77 C C -0.604 174.385 174.990 -0.001 0.000 1.222 77 C CA -0.527 58.486 59.018 -0.009 0.000 1.580 77 C CB 1.911 29.663 27.740 0.020 0.000 2.119 77 C HN 0.887 nan 8.230 nan 0.000 0.479 78 V N 7.771 127.691 119.914 0.009 0.000 2.406 78 V HA 0.472 4.592 4.120 0.000 0.000 0.272 78 V C 0.539 176.647 176.094 0.022 0.000 1.043 78 V CA 0.048 62.354 62.300 0.009 0.000 0.915 78 V CB 0.885 32.715 31.823 0.011 0.000 0.988 78 V HN 0.836 nan 8.190 nan 0.000 0.466 79 I N 4.300 124.881 120.570 0.018 0.000 3.976 79 I HA 0.786 4.956 4.170 0.000 0.000 0.337 79 I C 0.650 176.782 176.117 0.026 0.000 1.359 79 I CA 0.160 61.474 61.300 0.023 0.000 1.098 79 I CB 0.051 38.062 38.000 0.018 0.000 1.027 79 I HN 0.780 nan 8.210 nan 0.000 0.394 80 G N 1.556 110.374 108.800 0.029 0.000 2.404 80 G HA2 0.393 4.353 3.960 0.000 0.000 0.298 80 G HA3 0.393 4.353 3.960 0.000 0.000 0.298 80 G C -1.408 173.523 174.900 0.051 0.000 1.577 80 G CA -0.658 44.465 45.100 0.038 0.000 0.847 80 G HN -0.020 nan 8.290 nan 0.000 0.598 81 I N 1.107 121.714 120.570 0.061 0.000 2.385 81 I HA 0.380 4.550 4.170 0.000 0.000 0.294 81 I C 0.541 176.725 176.117 0.113 0.000 0.988 81 I CA -1.039 60.313 61.300 0.088 0.000 1.265 81 I CB 1.347 39.395 38.000 0.079 0.000 1.388 81 I HN 0.183 nan 8.210 nan 0.000 0.480 82 V N 6.394 126.416 119.914 0.180 0.000 2.408 82 V HA 0.141 4.261 4.120 0.000 0.000 0.267 82 V C 0.905 177.163 176.094 0.273 0.000 1.047 82 V CA -0.235 62.211 62.300 0.244 0.000 0.937 82 V CB 0.997 33.030 31.823 0.349 0.000 0.999 82 V HN 0.651 nan 8.190 nan 0.000 0.472 83 D N 3.221 123.682 120.400 0.102 0.000 2.183 83 D HA 0.048 4.688 4.640 0.000 0.000 0.205 83 D C 0.789 176.908 176.300 -0.302 0.000 0.962 83 D CA 0.915 54.852 54.000 -0.105 0.000 0.849 83 D CB 0.593 41.314 40.800 -0.131 0.000 0.978 83 D HN 0.899 nan 8.370 nan 0.000 0.488 84 E N -1.408 118.749 120.200 -0.073 0.000 2.396 84 E HA 0.432 4.782 4.350 0.000 0.000 0.280 84 E C -1.739 174.949 176.600 0.148 0.000 1.065 84 E CA -0.822 55.534 56.400 -0.074 0.000 0.831 84 E CB 1.501 31.088 29.700 -0.189 0.000 1.272 84 E HN -0.253 nan 8.360 nan 0.000 0.443 85 V N 1.448 121.482 119.914 0.199 0.000 2.577 85 V HA 0.461 4.581 4.120 0.000 0.000 0.303 85 V C -0.851 175.330 176.094 0.144 0.000 1.042 85 V CA -0.762 61.666 62.300 0.213 0.000 0.872 85 V CB 1.750 33.775 31.823 0.337 0.000 0.998 85 V HN 0.594 nan 8.190 nan 0.000 0.423 86 V N 3.539 123.518 119.914 0.108 0.000 2.409 86 V HA 0.517 4.637 4.120 0.000 0.000 0.291 86 V C 0.429 176.568 176.094 0.075 0.000 1.020 86 V CA 0.277 62.625 62.300 0.080 0.000 0.848 86 V CB 1.531 33.389 31.823 0.058 0.000 0.990 86 V HN 0.956 nan 8.190 nan 0.000 0.430 87 S N 4.111 119.854 115.700 0.072 0.000 3.064 87 S HA 0.278 4.748 4.470 0.000 0.000 0.170 87 S C 1.502 176.130 174.600 0.045 0.000 0.713 87 S CA 0.660 58.898 58.200 0.062 0.000 0.891 87 S CB 0.020 63.263 63.200 0.071 0.000 0.772 87 S HN 0.935 nan 8.310 nan 0.000 0.701 88 G N 0.020 108.845 108.800 0.042 0.000 3.263 88 G HA2 0.419 4.379 3.960 0.000 0.000 0.246 88 G HA3 0.419 4.379 3.960 0.000 0.000 0.246 88 G C 1.017 175.934 174.900 0.028 0.000 0.982 88 G CA 0.367 45.486 45.100 0.032 0.000 1.897 88 G HN 1.372 nan 8.290 nan 0.000 0.624 89 G N -0.713 108.104 108.800 0.029 0.000 2.257 89 G HA2 -0.279 3.681 3.960 0.000 0.000 0.267 89 G HA3 -0.279 3.681 3.960 0.000 0.000 0.267 89 G C 0.502 175.417 174.900 0.025 0.000 0.984 89 G CA 0.474 45.589 45.100 0.024 0.000 0.626 89 G HN 0.608 nan 8.290 nan 0.000 0.540 90 Q N -0.272 119.546 119.800 0.030 0.000 2.257 90 Q HA 0.610 4.950 4.340 0.000 0.000 0.262 90 Q C 0.250 176.274 176.000 0.040 0.000 0.997 90 Q CA -0.690 55.130 55.803 0.029 0.000 0.873 90 Q CB 2.066 30.820 28.738 0.027 0.000 1.312 90 Q HN 0.204 nan 8.270 nan 0.000 0.450 91 V N 3.992 123.925 119.914 0.031 0.000 2.470 91 V HA 0.064 4.184 4.120 0.000 0.000 0.276 91 V C 1.411 177.535 176.094 0.050 0.000 1.040 91 V CA 0.305 62.629 62.300 0.039 0.000 1.008 91 V CB 0.112 31.944 31.823 0.015 0.000 0.990 91 V HN 0.730 nan 8.190 nan 0.000 0.477 92 I N 1.968 122.592 120.570 0.091 0.000 3.941 92 I HA 0.500 4.670 4.170 0.000 0.000 0.321 92 I C 0.134 176.331 176.117 0.134 0.000 1.284 92 I CA 0.401 61.773 61.300 0.120 0.000 1.226 92 I CB 0.433 38.533 38.000 0.168 0.000 1.045 92 I HN 0.478 nan 8.210 nan 0.000 0.420 93 F N 1.898 121.773 119.950 -0.125 0.000 2.654 93 F HA 0.541 5.068 4.527 0.000 0.000 0.314 93 F C -1.790 173.885 175.800 -0.208 0.000 1.116 93 F CA -0.650 57.146 58.000 -0.341 0.000 1.017 93 F CB 1.295 39.749 39.000 -0.909 0.000 1.285 93 F HN -0.031 nan 8.300 nan 0.000 0.448 94 H N 5.108 123.315 119.070 -1.438 0.000 2.865 94 H HA 0.335 4.891 4.556 0.000 0.000 0.362 94 H C -1.048 173.507 175.328 -1.287 0.000 1.114 94 H CA -0.742 54.651 56.048 -1.093 0.000 1.208 94 H CB 2.083 31.540 29.762 -0.509 0.000 1.727 94 H HN 0.674 nan 8.280 nan 0.000 0.534 95 K N 4.354 124.097 120.400 -1.095 0.000 2.569 95 K HA -0.073 4.247 4.320 0.000 0.000 0.280 95 K C 1.373 177.852 176.600 -0.202 0.000 0.984 95 K CA -0.235 55.751 56.287 -0.502 0.000 1.064 95 K CB 0.687 33.000 32.500 -0.311 0.000 0.866 95 K HN 0.426 nan 8.250 nan 0.000 0.492 96 L N 1.755 122.908 121.223 -0.116 0.000 2.034 96 L HA -0.236 4.104 4.340 0.000 0.000 0.217 96 L C 1.156 178.016 176.870 -0.017 0.000 1.077 96 L CA 1.936 56.750 54.840 -0.044 0.000 0.769 96 L CB -1.559 40.503 42.059 0.004 0.000 0.890 96 L HN 0.847 nan 8.230 nan 0.000 0.435 97 E N 0.000 120.197 120.200 -0.005 0.000 2.725 97 E HA 0.000 4.350 4.350 0.000 0.000 0.291 97 E CA 0.000 56.404 56.400 0.007 0.000 0.976 97 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 97 E HN 0.000 nan 8.360 nan 0.000 0.440