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 2ox5_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADDAKPRVKV PSSAKAGETV TVKALISHKX ESGQXXXXXX XLIPRSIINR DATA SEQUENCE FTCELNGVNV VDVAIDPAVS TNPYFEFDAK VDAAGEFKFT WYDDDGSVYE DATA SEQUENCE DVKPIAVA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.029 0.000 1.274 1 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 1 A CB 0.000 19.103 19.000 0.172 0.000 0.831 2 D N -0.003 120.360 120.400 -0.062 0.000 2.213 2 D HA -0.108 4.532 4.640 0.000 0.000 0.205 2 D C 1.082 177.320 176.300 -0.103 0.000 0.961 2 D CA 0.971 54.941 54.000 -0.049 0.000 0.853 2 D CB 0.161 40.938 40.800 -0.037 0.000 0.967 2 D HN 0.473 nan 8.370 nan 0.000 0.496 3 D N 1.516 121.829 120.400 -0.144 0.000 2.271 3 D HA -0.095 4.545 4.640 0.000 0.000 0.207 3 D C 0.417 176.583 176.300 -0.223 0.000 0.983 3 D CA 0.289 54.188 54.000 -0.167 0.000 0.878 3 D CB -0.229 40.463 40.800 -0.180 0.000 0.920 3 D HN 0.069 nan 8.370 nan 0.000 0.479 4 A N 0.880 123.512 122.820 -0.313 0.000 2.594 4 A HA 0.157 4.477 4.320 0.000 0.000 0.291 4 A C -0.050 177.277 177.584 -0.427 0.000 1.374 4 A CA -0.001 51.720 52.037 -0.528 0.000 1.025 4 A CB -0.689 17.617 19.000 -1.156 0.000 1.072 4 A HN 0.242 nan 8.150 nan 0.000 0.555 5 K N 2.629 122.823 120.400 -0.344 0.000 2.449 5 K HA 0.598 4.918 4.320 0.000 0.000 0.257 5 K C -3.252 173.155 176.600 -0.321 0.000 0.989 5 K CA -1.952 54.178 56.287 -0.261 0.000 0.916 5 K CB 1.391 33.794 32.500 -0.163 0.000 1.136 5 K HN 0.153 nan 8.250 nan 0.000 0.439 6 P HA 0.042 nan 4.420 nan 0.000 0.266 6 P C -1.041 176.148 177.300 -0.185 0.000 1.215 6 P CA -0.156 62.689 63.100 -0.425 0.000 0.763 6 P CB 0.514 32.100 31.700 -0.190 0.000 0.806 7 R N 2.352 122.752 120.500 -0.166 0.000 2.409 7 R HA 0.600 4.940 4.340 0.000 0.000 0.313 7 R C -1.223 175.039 176.300 -0.063 0.000 0.953 7 R CA -0.844 55.204 56.100 -0.086 0.000 0.849 7 R CB 1.745 31.995 30.300 -0.084 0.000 1.171 7 R HN 0.186 nan 8.270 nan 0.000 0.458 8 V N 3.148 122.996 119.914 -0.110 0.000 2.577 8 V HA 0.334 4.454 4.120 0.000 0.000 0.303 8 V C -0.464 175.531 176.094 -0.164 0.000 1.042 8 V CA -0.860 61.300 62.300 -0.234 0.000 0.872 8 V CB 2.089 33.562 31.823 -0.583 0.000 0.998 8 V HN 0.592 nan 8.190 nan 0.000 0.423 9 K N 3.822 124.133 120.400 -0.148 0.000 2.293 9 K HA 0.779 5.099 4.320 0.000 0.000 0.267 9 K C -1.603 174.916 176.600 -0.134 0.000 1.010 9 K CA -0.312 55.915 56.287 -0.101 0.000 0.875 9 K CB 1.763 34.230 32.500 -0.056 0.000 1.106 9 K HN 0.517 nan 8.250 nan 0.000 0.450 10 V N 5.592 125.450 119.914 -0.094 0.000 2.969 10 V HA 0.432 4.552 4.120 0.000 0.000 0.304 10 V C -2.732 173.361 176.094 -0.002 0.000 1.192 10 V CA -1.869 60.373 62.300 -0.097 0.000 0.962 10 V CB 2.149 33.845 31.823 -0.211 0.000 1.045 10 V HN 0.729 nan 8.190 nan 0.000 0.428 11 P HA 0.239 nan 4.420 nan 0.000 0.268 11 P C 0.699 178.058 177.300 0.099 0.000 1.205 11 P CA 0.205 63.339 63.100 0.056 0.000 0.771 11 P CB 0.836 32.572 31.700 0.060 0.000 0.858 12 S N 0.285 116.034 115.700 0.081 0.000 2.453 12 S HA 0.019 4.489 4.470 0.000 0.000 0.231 12 S C 0.661 175.316 174.600 0.092 0.000 1.005 12 S CA 0.496 58.751 58.200 0.092 0.000 0.949 12 S CB -0.556 62.684 63.200 0.066 0.000 0.774 12 S HN 0.609 nan 8.310 nan 0.000 0.510 13 S N -0.397 115.351 115.700 0.081 0.000 2.570 13 S HA 0.867 5.337 4.470 0.000 0.000 0.270 13 S C -0.908 173.733 174.600 0.069 0.000 1.149 13 S CA -0.515 57.727 58.200 0.070 0.000 0.837 13 S CB 1.579 64.809 63.200 0.049 0.000 1.124 13 S HN 0.878 nan 8.310 nan 0.000 0.465 14 A N 1.241 124.098 122.820 0.062 0.000 2.566 14 A HA 0.834 5.154 4.320 0.000 0.000 0.292 14 A C -0.973 176.634 177.584 0.039 0.000 1.112 14 A CA -0.863 51.207 52.037 0.055 0.000 0.707 14 A CB 1.355 20.397 19.000 0.071 0.000 1.302 14 A HN 0.670 nan 8.150 nan 0.000 0.409 15 K N 1.085 121.505 120.400 0.033 0.000 2.350 15 K HA 0.460 4.780 4.320 0.000 0.000 0.279 15 K C 0.534 177.149 176.600 0.024 0.000 1.027 15 K CA 0.305 56.607 56.287 0.025 0.000 0.969 15 K CB 1.019 33.532 32.500 0.022 0.000 0.954 15 K HN 0.950 nan 8.250 nan 0.000 0.474 16 A N 1.829 124.659 122.820 0.017 0.000 2.561 16 A HA 0.322 4.642 4.320 0.000 0.000 0.234 16 A C 1.206 178.799 177.584 0.015 0.000 1.055 16 A CA 0.993 53.038 52.037 0.013 0.000 0.756 16 A CB -0.456 18.548 19.000 0.006 0.000 0.986 16 A HN 0.997 nan 8.150 nan 0.000 0.505 17 G N 0.690 109.499 108.800 0.014 0.000 2.189 17 G HA2 -0.266 3.694 3.960 0.000 0.000 0.267 17 G HA3 -0.266 3.694 3.960 0.000 0.000 0.267 17 G C 0.237 175.153 174.900 0.026 0.000 0.975 17 G CA 0.716 45.826 45.100 0.017 0.000 0.644 17 G HN 1.102 nan 8.290 nan 0.000 0.537 18 E N 0.408 120.627 120.200 0.033 0.000 2.390 18 E HA 0.446 4.796 4.350 0.000 0.000 0.261 18 E C -0.107 176.526 176.600 0.054 0.000 1.076 18 E CA 0.036 56.460 56.400 0.041 0.000 0.905 18 E CB 0.402 30.128 29.700 0.043 0.000 0.984 18 E HN 0.106 nan 8.360 nan 0.000 0.427 19 T N 2.754 117.340 114.554 0.054 0.000 2.744 19 T HA 0.335 4.685 4.350 0.000 0.000 0.291 19 T C -0.719 174.021 174.700 0.065 0.000 0.957 19 T CA -0.671 61.467 62.100 0.064 0.000 1.002 19 T CB 0.728 69.628 68.868 0.053 0.000 0.919 19 T HN 0.348 nan 8.240 nan 0.000 0.468 20 V N 1.719 121.684 119.914 0.086 0.000 2.495 20 V HA 0.663 4.783 4.120 0.000 0.000 0.298 20 V C 0.172 176.276 176.094 0.018 0.000 1.031 20 V CA -0.847 61.492 62.300 0.064 0.000 0.871 20 V CB 1.481 33.368 31.823 0.105 0.000 0.988 20 V HN 0.745 nan 8.190 nan 0.000 0.432 21 T N 4.500 119.039 114.554 -0.026 0.000 2.851 21 T HA 0.506 4.856 4.350 0.000 0.000 0.298 21 T C -0.009 174.571 174.700 -0.199 0.000 0.977 21 T CA -0.055 61.989 62.100 -0.094 0.000 1.126 21 T CB 1.085 69.916 68.868 -0.062 0.000 0.916 21 T HN 0.727 nan 8.240 nan 0.000 0.529 22 V N 4.766 124.437 119.914 -0.406 0.000 2.459 22 V HA 0.454 4.574 4.120 0.000 0.000 0.295 22 V C -0.022 175.664 176.094 -0.680 0.000 1.029 22 V CA -0.857 61.087 62.300 -0.593 0.000 0.874 22 V CB 1.553 32.873 31.823 -0.839 0.000 0.985 22 V HN 0.750 nan 8.190 nan 0.000 0.438 23 K N 3.465 123.612 120.400 -0.422 0.000 2.450 23 K HA 0.801 5.121 4.320 0.000 0.000 0.257 23 K C -0.724 175.702 176.600 -0.291 0.000 0.953 23 K CA -0.341 55.733 56.287 -0.357 0.000 0.844 23 K CB 2.265 34.708 32.500 -0.096 0.000 1.103 23 K HN 0.803 nan 8.250 nan 0.000 0.429 24 A N 3.536 126.167 122.820 -0.315 0.000 2.330 24 A HA 0.692 5.012 4.320 0.000 0.000 0.313 24 A C -1.554 176.017 177.584 -0.021 0.000 1.124 24 A CA -0.662 51.318 52.037 -0.095 0.000 0.774 24 A CB 0.800 19.839 19.000 0.066 0.000 1.198 24 A HN 0.606 nan 8.150 nan 0.000 0.465 25 L N 2.682 123.976 121.223 0.119 0.000 2.388 25 L HA 0.875 5.215 4.340 0.000 0.000 0.264 25 L C -1.194 175.610 176.870 -0.110 0.000 0.998 25 L CA -0.522 54.357 54.840 0.065 0.000 0.817 25 L CB 1.758 43.869 42.059 0.086 0.000 1.338 25 L HN 0.732 nan 8.230 nan 0.000 0.414 26 I N 1.850 122.282 120.570 -0.231 0.000 2.802 26 I HA 0.533 4.703 4.170 0.000 0.000 0.298 26 I C -0.746 175.209 176.117 -0.270 0.000 1.176 26 I CA -0.379 60.632 61.300 -0.481 0.000 1.025 26 I CB 2.503 39.854 38.000 -1.082 0.000 1.243 26 I HN 0.794 nan 8.210 nan 0.000 0.424 27 S N 4.478 120.021 115.700 -0.261 0.000 2.489 27 S HA 0.566 5.036 4.470 0.000 0.000 0.277 27 S C -0.710 173.815 174.600 -0.125 0.000 1.230 27 S CA -0.221 57.880 58.200 -0.166 0.000 1.053 27 S CB 0.636 63.738 63.200 -0.163 0.000 0.955 27 S HN 0.759 nan 8.310 nan 0.000 0.488 28 H N 0.443 119.418 119.070 -0.159 0.000 3.123 28 H HA 0.344 4.900 4.556 0.000 0.000 0.346 28 H C -0.607 174.687 175.328 -0.056 0.000 1.138 28 H CA -0.680 55.299 56.048 -0.115 0.000 1.273 28 H CB 1.004 30.709 29.762 -0.095 0.000 1.926 28 H HN 0.631 nan 8.280 nan 0.000 0.524 32 S N 2.930 118.667 115.700 0.062 0.000 2.368 32 S HA 0.150 4.620 4.470 0.000 0.000 0.225 32 S C 1.678 176.309 174.600 0.050 0.000 1.030 32 S CA 1.312 59.546 58.200 0.057 0.000 0.999 32 S CB -0.172 63.055 63.200 0.045 0.000 0.844 32 S HN 1.590 nan 8.310 nan 0.000 0.459 33 G N 0.174 108.999 108.800 0.043 0.000 2.192 33 G HA2 -0.171 3.789 3.960 0.000 0.000 0.193 33 G HA3 -0.171 3.789 3.960 0.000 0.000 0.193 33 G C 0.003 174.921 174.900 0.029 0.000 0.999 33 G CA 0.249 45.371 45.100 0.036 0.000 0.659 33 G HN 0.798 nan 8.290 nan 0.000 0.503 43 I N 4.562 125.143 120.570 0.018 0.000 2.416 43 I HA 0.245 4.415 4.170 0.000 0.000 0.288 43 I C -1.770 174.363 176.117 0.026 0.000 1.051 43 I CA -1.477 59.834 61.300 0.020 0.000 1.375 43 I CB 1.138 39.149 38.000 0.018 0.000 1.407 43 I HN 0.305 nan 8.210 nan 0.000 0.516 44 P HA -0.002 nan 4.420 nan 0.000 0.267 44 P C -0.404 176.922 177.300 0.043 0.000 1.200 44 P CA -0.351 62.769 63.100 0.033 0.000 0.772 44 P CB 0.411 32.131 31.700 0.033 0.000 0.855 45 R N 1.952 122.481 120.500 0.047 0.000 2.570 45 R HA 0.240 4.580 4.340 0.000 0.000 0.277 45 R C -0.516 175.830 176.300 0.076 0.000 1.039 45 R CA 0.548 56.684 56.100 0.060 0.000 1.065 45 R CB -0.081 30.253 30.300 0.057 0.000 0.964 45 R HN 0.387 nan 8.270 nan 0.000 0.428 46 S N 6.246 122.007 115.700 0.101 0.000 2.511 46 S HA 0.350 4.820 4.470 0.000 0.000 0.233 46 S C -0.688 174.040 174.600 0.215 0.000 1.104 46 S CA -0.866 57.418 58.200 0.140 0.000 1.129 46 S CB 0.099 63.376 63.200 0.129 0.000 1.159 46 S HN 0.603 nan 8.310 nan 0.000 0.451 47 I N 0.832 121.508 120.570 0.176 0.000 3.108 47 I HA 0.689 4.859 4.170 0.000 0.000 0.312 47 I C -0.700 175.430 176.117 0.022 0.000 1.095 47 I CA -1.546 59.833 61.300 0.131 0.000 1.000 47 I CB 1.588 39.651 38.000 0.106 0.000 1.229 47 I HN 0.354 nan 8.210 nan 0.000 0.454 48 I N 3.272 123.738 120.570 -0.173 0.000 2.533 48 I HA 0.081 4.251 4.170 0.000 0.000 0.284 48 I C 1.153 177.354 176.117 0.140 0.000 1.109 48 I CA 0.117 61.427 61.300 0.017 0.000 1.412 48 I CB 0.444 38.486 38.000 0.070 0.000 1.396 48 I HN 0.743 nan 8.210 nan 0.000 0.543 49 N N 6.990 125.790 118.700 0.167 0.000 2.205 49 N HA 0.111 4.851 4.740 0.000 0.000 0.201 49 N C 0.374 175.954 175.510 0.116 0.000 1.128 49 N CA -0.291 52.835 53.050 0.126 0.000 0.867 49 N CB 1.091 39.629 38.487 0.086 0.000 0.996 49 N HN 0.547 nan 8.380 nan 0.000 0.503 50 R N 0.070 120.687 120.500 0.195 0.000 2.561 50 R HA 0.299 4.639 4.340 0.000 0.000 0.266 50 R C -2.346 174.135 176.300 0.302 0.000 1.091 50 R CA -0.598 55.590 56.100 0.147 0.000 0.927 50 R CB 1.711 31.993 30.300 -0.029 0.000 1.240 50 R HN 0.048 nan 8.270 nan 0.000 0.449 51 F N 2.899 122.798 119.950 -0.083 0.000 2.556 51 F HA 0.605 5.132 4.527 -0.000 0.000 0.314 51 F C -1.076 174.546 175.800 -0.297 0.000 1.106 51 F CA -0.229 57.624 58.000 -0.246 0.000 0.911 51 F CB 2.195 40.935 39.000 -0.432 0.000 1.190 51 F HN 0.534 nan 8.300 nan 0.000 0.448 52 T N 2.537 116.437 114.554 -1.089 0.000 2.893 52 T HA 0.613 4.963 4.350 0.000 0.000 0.291 52 T C -1.416 172.520 174.700 -1.274 0.000 1.028 52 T CA -0.857 60.663 62.100 -0.967 0.000 0.995 52 T CB 1.159 69.773 68.868 -0.423 0.000 1.051 52 T HN 0.934 nan 8.240 nan 0.000 0.470 53 C N 3.685 122.442 119.300 -0.906 0.000 2.431 53 C HA 0.806 5.266 4.460 0.000 0.000 0.321 53 C C -0.680 174.084 174.990 -0.377 0.000 1.202 53 C CA -0.293 58.343 59.018 -0.636 0.000 1.398 53 C CB 0.007 27.546 27.740 -0.335 0.000 2.047 53 C HN 1.190 nan 8.230 nan 0.000 0.465 54 E N 4.141 124.152 120.200 -0.315 0.000 2.336 54 E HA 0.750 5.100 4.350 0.000 0.000 0.267 54 E C -1.805 174.688 176.600 -0.180 0.000 0.906 54 E CA -0.968 55.312 56.400 -0.200 0.000 0.781 54 E CB 2.035 31.621 29.700 -0.189 0.000 1.261 54 E HN 0.469 nan 8.360 nan 0.000 0.436 55 L N 1.928 123.032 121.223 -0.199 0.000 2.372 55 L HA 0.396 4.736 4.340 0.000 0.000 0.274 55 L C -0.951 175.764 176.870 -0.258 0.000 0.988 55 L CA -0.086 54.535 54.840 -0.364 0.000 0.833 55 L CB 0.521 42.313 42.059 -0.445 0.000 1.236 55 L HN 0.849 nan 8.230 nan 0.000 0.410 56 N N 4.068 122.622 118.700 -0.244 0.000 2.721 56 N HA -0.205 4.535 4.740 0.000 0.000 0.249 56 N C 0.898 176.336 175.510 -0.121 0.000 1.072 56 N CA 0.809 53.763 53.050 -0.161 0.000 0.710 56 N CB -1.024 37.373 38.487 -0.149 0.000 0.993 56 N HN 1.284 nan 8.380 nan 0.000 0.547 57 G N -2.525 106.202 108.800 -0.121 0.000 2.176 57 G HA2 -0.299 3.661 3.960 0.000 0.000 0.253 57 G HA3 -0.299 3.661 3.960 0.000 0.000 0.253 57 G C 0.042 174.884 174.900 -0.098 0.000 0.979 57 G CA 0.250 45.292 45.100 -0.097 0.000 0.641 57 G HN 0.426 nan 8.290 nan 0.000 0.530 58 V N 1.676 121.525 119.914 -0.109 0.000 2.435 58 V HA 0.449 4.569 4.120 0.000 0.000 0.290 58 V C 0.610 176.639 176.094 -0.108 0.000 1.030 58 V CA -1.166 61.076 62.300 -0.097 0.000 0.881 58 V CB 1.751 33.523 31.823 -0.084 0.000 0.983 58 V HN 0.415 nan 8.190 nan 0.000 0.445 59 N N 3.026 121.661 118.700 -0.108 0.000 2.492 59 N HA 0.119 4.859 4.740 0.000 0.000 0.262 59 N C 0.498 175.941 175.510 -0.112 0.000 1.202 59 N CA 0.031 53.001 53.050 -0.133 0.000 0.926 59 N CB 1.886 40.286 38.487 -0.145 0.000 1.078 59 N HN 0.416 nan 8.380 nan 0.000 0.454 60 V N 3.347 123.183 119.914 -0.129 0.000 2.490 60 V HA 0.040 4.160 4.120 0.000 0.000 0.238 60 V C 0.531 176.510 176.094 -0.191 0.000 1.056 60 V CA 0.840 63.094 62.300 -0.077 0.000 1.075 60 V CB 0.084 31.947 31.823 0.068 0.000 0.746 60 V HN 0.703 nan 8.190 nan 0.000 0.479 61 V N -1.975 117.711 119.914 -0.379 0.000 3.049 61 V HA 0.792 4.912 4.120 0.000 0.000 0.309 61 V C -1.968 173.867 176.094 -0.431 0.000 1.148 61 V CA -0.736 61.307 62.300 -0.429 0.000 0.990 61 V CB 2.384 33.825 31.823 -0.637 0.000 1.039 61 V HN 0.253 nan 8.190 nan 0.000 0.430 62 D N 1.833 122.037 120.400 -0.326 0.000 2.575 62 D HA 0.579 5.219 4.640 0.000 0.000 0.250 62 D C -1.297 174.854 176.300 -0.248 0.000 1.279 62 D CA -0.125 53.695 54.000 -0.299 0.000 0.925 62 D CB 2.016 42.679 40.800 -0.228 0.000 1.261 62 D HN 0.605 nan 8.370 nan 0.000 0.567 63 V N 2.507 122.264 119.914 -0.261 0.000 2.384 63 V HA 0.735 4.855 4.120 0.000 0.000 0.287 63 V C 0.533 176.535 176.094 -0.154 0.000 1.020 63 V CA -1.023 61.131 62.300 -0.243 0.000 0.850 63 V CB 1.250 32.789 31.823 -0.473 0.000 0.987 63 V HN 0.724 nan 8.190 nan 0.000 0.436 64 A N 6.490 129.251 122.820 -0.099 0.000 2.320 64 A HA 0.786 5.106 4.320 0.000 0.000 0.287 64 A C -0.436 177.152 177.584 0.006 0.000 1.181 64 A CA -0.234 51.775 52.037 -0.046 0.000 0.831 64 A CB 0.038 19.013 19.000 -0.042 0.000 1.102 64 A HN 0.795 nan 8.150 nan 0.000 0.513 65 I N 3.036 123.639 120.570 0.056 0.000 2.362 65 I HA 0.283 4.453 4.170 0.000 0.000 0.289 65 I C -0.658 175.523 176.117 0.107 0.000 0.994 65 I CA -0.484 60.894 61.300 0.130 0.000 1.158 65 I CB 1.725 39.859 38.000 0.224 0.000 1.315 65 I HN 0.620 nan 8.210 nan 0.000 0.451 66 D N 7.133 127.596 120.400 0.105 0.000 2.384 66 D HA 0.294 4.934 4.640 0.000 0.000 0.250 66 D C -1.910 174.444 176.300 0.091 0.000 1.029 66 D CA -1.464 52.586 54.000 0.082 0.000 0.990 66 D CB 1.543 42.380 40.800 0.063 0.000 1.175 66 D HN 0.195 nan 8.370 nan 0.000 0.532 67 P HA -0.042 nan 4.420 nan 0.000 0.229 67 P C 0.686 178.028 177.300 0.070 0.000 1.150 67 P CA 0.724 63.869 63.100 0.075 0.000 0.765 67 P CB 0.156 31.894 31.700 0.063 0.000 0.783 68 A N -1.050 121.811 122.820 0.069 0.000 2.208 68 A HA 0.075 4.395 4.320 0.000 0.000 0.209 68 A C 0.942 178.567 177.584 0.068 0.000 1.161 68 A CA 0.175 52.249 52.037 0.061 0.000 0.782 68 A CB -0.634 18.399 19.000 0.054 0.000 0.816 68 A HN 0.015 nan 8.150 nan 0.000 0.477 69 V N 2.134 122.103 119.914 0.091 0.000 2.637 69 V HA 0.191 4.311 4.120 0.000 0.000 0.296 69 V C 1.171 177.298 176.094 0.055 0.000 1.046 69 V CA 0.138 62.492 62.300 0.091 0.000 1.066 69 V CB 0.968 32.888 31.823 0.163 0.000 0.968 69 V HN 0.626 nan 8.190 nan 0.000 0.483 70 S N 3.499 119.210 115.700 0.019 0.000 2.576 70 S HA 0.064 4.534 4.470 0.000 0.000 0.272 70 S C 0.352 174.960 174.600 0.014 0.000 1.352 70 S CA -0.449 57.755 58.200 0.006 0.000 1.021 70 S CB 0.194 63.381 63.200 -0.021 0.000 0.887 70 S HN 0.779 nan 8.310 nan 0.000 0.542 71 T N 3.510 118.074 114.554 0.017 0.000 2.903 71 T HA 0.023 4.373 4.350 0.000 0.000 0.299 71 T C 0.101 174.798 174.700 -0.005 0.000 1.041 71 T CA 0.878 62.989 62.100 0.019 0.000 1.138 71 T CB -0.771 68.098 68.868 0.002 0.000 1.040 71 T HN 0.780 nan 8.240 nan 0.000 0.524 72 N N 1.202 119.906 118.700 0.007 0.000 2.610 72 N HA -0.109 4.631 4.740 0.000 0.000 0.271 72 N C -2.887 172.593 175.510 -0.051 0.000 1.146 72 N CA -0.075 52.958 53.050 -0.029 0.000 0.711 72 N CB -1.114 37.339 38.487 -0.056 0.000 0.883 72 N HN 0.398 nan 8.380 nan 0.000 0.548 73 P HA 0.037 nan 4.420 nan 0.000 0.265 73 P C -0.440 176.693 177.300 -0.278 0.000 1.193 73 P CA 0.342 63.339 63.100 -0.173 0.000 0.765 73 P CB 0.306 31.994 31.700 -0.021 0.000 0.823 74 Y N 3.878 123.765 120.300 -0.688 0.000 2.391 74 Y HA 0.622 5.172 4.550 -0.000 0.000 0.341 74 Y C -1.542 173.801 175.900 -0.928 0.000 0.965 74 Y CA -0.980 56.779 58.100 -0.568 0.000 1.067 74 Y CB 1.069 39.346 38.460 -0.305 0.000 1.199 74 Y HN 0.204 nan 8.280 nan 0.000 0.450 75 F N 4.284 123.862 119.950 -0.620 0.000 2.540 75 F HA 0.457 4.984 4.527 0.000 0.000 0.317 75 F C -0.401 175.055 175.800 -0.573 0.000 1.104 75 F CA -0.847 56.899 58.000 -0.424 0.000 0.913 75 F CB 2.125 40.980 39.000 -0.241 0.000 1.170 75 F HN 0.460 nan 8.300 nan 0.000 0.450 76 E N 3.949 124.079 120.200 -0.116 0.000 2.248 76 E HA 0.681 5.031 4.350 0.000 0.000 0.267 76 E C -1.671 175.017 176.600 0.147 0.000 0.877 76 E CA -0.590 55.703 56.400 -0.178 0.000 0.759 76 E CB 1.992 31.622 29.700 -0.115 0.000 1.182 76 E HN 0.513 nan 8.360 nan 0.000 0.418 77 F N 0.305 120.275 119.950 0.033 0.000 2.817 77 F HA 0.512 5.039 4.527 0.000 0.000 0.317 77 F C -1.610 174.224 175.800 0.058 0.000 1.168 77 F CA -1.193 56.843 58.000 0.060 0.000 0.911 77 F CB 1.072 40.122 39.000 0.083 0.000 1.337 77 F HN 0.078 nan 8.300 nan 0.000 0.464 78 D N 1.337 121.894 120.400 0.262 0.000 2.502 78 D HA 0.582 5.222 4.640 0.000 0.000 0.249 78 D C -0.915 175.520 176.300 0.225 0.000 1.092 78 D CA -0.220 53.870 54.000 0.151 0.000 0.839 78 D CB 2.098 42.962 40.800 0.106 0.000 1.264 78 D HN 0.935 nan 8.370 nan 0.000 0.511 79 A N 1.859 124.807 122.820 0.213 0.000 2.325 79 A HA 0.552 4.872 4.320 0.000 0.000 0.333 79 A C -0.129 177.563 177.584 0.179 0.000 1.155 79 A CA -0.706 51.489 52.037 0.263 0.000 0.814 79 A CB 1.354 20.623 19.000 0.448 0.000 1.206 79 A HN 0.241 nan 8.150 nan 0.000 0.482 80 K N 1.721 122.199 120.400 0.130 0.000 2.281 80 K HA 0.491 4.811 4.320 0.000 0.000 0.272 80 K C -1.420 175.212 176.600 0.052 0.000 1.048 80 K CA -0.110 56.225 56.287 0.079 0.000 0.898 80 K CB 0.639 33.168 32.500 0.049 0.000 1.128 80 K HN 0.306 nan 8.250 nan 0.000 0.460 81 V N 5.775 125.723 119.914 0.056 0.000 2.294 81 V HA 0.190 4.310 4.120 0.000 0.000 0.272 81 V C 0.109 176.207 176.094 0.007 0.000 1.027 81 V CA -0.473 61.840 62.300 0.022 0.000 0.823 81 V CB 1.121 32.981 31.823 0.062 0.000 1.030 81 V HN 0.811 nan 8.190 nan 0.000 0.457 82 D N 3.175 123.566 120.400 -0.015 0.000 2.355 82 D HA 0.308 4.948 4.640 0.000 0.000 0.206 82 D C 0.730 177.019 176.300 -0.019 0.000 1.010 82 D CA 0.835 54.827 54.000 -0.012 0.000 0.875 82 D CB 1.366 42.157 40.800 -0.016 0.000 0.966 82 D HN 0.626 nan 8.370 nan 0.000 0.512 83 A N 0.185 122.984 122.820 -0.035 0.000 2.587 83 A HA 0.662 4.982 4.320 0.000 0.000 0.293 83 A C -0.894 176.660 177.584 -0.051 0.000 1.087 83 A CA -0.449 51.566 52.037 -0.037 0.000 0.692 83 A CB 1.330 20.306 19.000 -0.040 0.000 1.291 83 A HN 0.026 nan 8.150 nan 0.000 0.407 84 A N -0.152 122.646 122.820 -0.037 0.000 2.565 84 A HA 0.556 4.876 4.320 0.000 0.000 0.237 84 A C 0.826 178.367 177.584 -0.072 0.000 1.053 84 A CA 1.113 53.126 52.037 -0.040 0.000 0.755 84 A CB -0.348 18.640 19.000 -0.019 0.000 0.980 84 A HN 2.611 nan 8.150 nan 0.000 0.506 85 G N 0.957 109.699 108.800 -0.097 0.000 2.340 85 G HA2 0.506 4.466 3.960 0.000 0.000 0.299 85 G HA3 0.506 4.466 3.960 0.000 0.000 0.299 85 G C -1.556 173.253 174.900 -0.151 0.000 1.291 85 G CA -0.763 44.260 45.100 -0.128 0.000 0.841 85 G HN 0.638 nan 8.290 nan 0.000 0.500 86 E N -0.075 120.029 120.200 -0.159 0.000 2.191 86 E HA 0.474 4.824 4.350 0.000 0.000 0.278 86 E C -1.084 175.380 176.600 -0.227 0.000 0.972 86 E CA -0.441 55.898 56.400 -0.101 0.000 0.804 86 E CB 2.152 31.831 29.700 -0.036 0.000 1.110 86 E HN 0.270 nan 8.360 nan 0.000 0.394 87 F N 1.723 121.645 119.950 -0.048 0.000 2.396 87 F HA 0.212 4.739 4.527 -0.000 0.000 0.343 87 F C 1.034 176.668 175.800 -0.276 0.000 1.104 87 F CA -0.132 57.734 58.000 -0.224 0.000 1.161 87 F CB 1.033 39.899 39.000 -0.223 0.000 1.146 87 F HN 0.101 nan 8.300 nan 0.000 0.522 88 K N 4.519 124.777 120.400 -0.237 0.000 2.358 88 K HA 0.493 4.813 4.320 0.000 0.000 0.260 88 K C -1.810 174.531 176.600 -0.432 0.000 0.956 88 K CA -0.491 55.681 56.287 -0.191 0.000 0.834 88 K CB 0.777 33.214 32.500 -0.105 0.000 1.102 88 K HN 0.424 nan 8.250 nan 0.000 0.431 89 F N 2.060 122.004 119.950 -0.010 0.000 2.444 89 F HA 0.351 4.878 4.527 0.000 0.000 0.342 89 F C -0.009 175.636 175.800 -0.258 0.000 1.121 89 F CA -0.637 57.220 58.000 -0.238 0.000 0.997 89 F CB 2.245 41.190 39.000 -0.092 0.000 1.130 89 F HN 0.278 nan 8.300 nan 0.000 0.454 90 T N 2.761 117.099 114.554 -0.359 0.000 2.848 90 T HA 0.327 4.677 4.350 0.000 0.000 0.285 90 T C -1.131 173.437 174.700 -0.221 0.000 0.995 90 T CA -0.700 61.273 62.100 -0.212 0.000 0.970 90 T CB 1.052 69.751 68.868 -0.283 0.000 0.976 90 T HN 0.431 nan 8.240 nan 0.000 0.441 91 W N 2.603 123.929 121.300 0.042 0.000 2.587 91 W HA 0.455 5.115 4.660 0.000 0.000 0.324 91 W C -1.269 175.193 176.519 -0.094 0.000 1.040 91 W CA -0.881 56.591 57.345 0.211 0.000 1.222 91 W CB 1.421 31.149 29.460 0.445 0.000 1.381 91 W HN 0.625 nan 8.180 nan 0.000 0.483 92 Y N 1.732 122.192 120.300 0.267 0.000 2.328 92 Y HA 0.152 4.702 4.550 0.000 0.000 0.337 92 Y C 0.417 176.373 175.900 0.093 0.000 0.966 92 Y CA -0.502 57.651 58.100 0.088 0.000 1.136 92 Y CB 1.086 39.568 38.460 0.037 0.000 1.170 92 Y HN 0.194 nan 8.280 nan 0.000 0.470 93 D N 2.064 122.547 120.400 0.139 0.000 2.175 93 D HA 0.070 4.710 4.640 0.000 0.000 0.248 93 D C 0.350 176.731 176.300 0.136 0.000 1.047 93 D CA -0.155 53.937 54.000 0.153 0.000 0.883 93 D CB 1.542 42.446 40.800 0.173 0.000 1.180 93 D HN 0.637 nan 8.370 nan 0.000 0.438 94 D N 1.318 121.800 120.400 0.136 0.000 2.158 94 D HA -0.212 4.428 4.640 0.000 0.000 0.197 94 D C 1.214 177.572 176.300 0.097 0.000 0.995 94 D CA 1.159 55.224 54.000 0.109 0.000 0.846 94 D CB 0.006 40.871 40.800 0.109 0.000 0.941 94 D HN 0.619 nan 8.370 nan 0.000 0.456 95 D N -1.061 119.408 120.400 0.115 0.000 2.378 95 D HA 0.029 4.669 4.640 0.000 0.000 0.227 95 D C 1.555 177.894 176.300 0.065 0.000 1.012 95 D CA 1.127 55.182 54.000 0.092 0.000 0.905 95 D CB -0.178 40.688 40.800 0.111 0.000 0.895 95 D HN 0.277 nan 8.370 nan 0.000 0.532 96 G N -0.777 108.058 108.800 0.058 0.000 2.213 96 G HA2 -0.271 3.689 3.960 0.000 0.000 0.236 96 G HA3 -0.271 3.689 3.960 0.000 0.000 0.236 96 G C 0.447 175.341 174.900 -0.009 0.000 0.991 96 G CA 0.169 45.292 45.100 0.037 0.000 0.629 96 G HN 0.455 nan 8.290 nan 0.000 0.517 97 S N -0.331 115.342 115.700 -0.045 0.000 2.573 97 S HA 0.510 4.980 4.470 0.000 0.000 0.277 97 S C 0.283 174.629 174.600 -0.424 0.000 1.346 97 S CA 0.129 58.213 58.200 -0.193 0.000 1.034 97 S CB 2.260 65.366 63.200 -0.157 0.000 0.879 97 S HN 0.794 nan 8.310 nan 0.000 0.528 98 V N 2.642 122.242 119.914 -0.525 0.000 2.680 98 V HA 0.477 4.597 4.120 0.000 0.000 0.309 98 V C -1.582 174.114 176.094 -0.663 0.000 1.052 98 V CA -0.693 61.255 62.300 -0.587 0.000 0.908 98 V CB 1.573 33.178 31.823 -0.363 0.000 1.001 98 V HN 0.805 nan 8.190 nan 0.000 0.431 99 Y N 2.416 122.769 120.300 0.088 0.000 2.341 99 Y HA 0.679 5.229 4.550 -0.000 0.000 0.338 99 Y C 0.051 176.140 175.900 0.316 0.000 0.965 99 Y CA -0.911 57.291 58.100 0.170 0.000 1.108 99 Y CB 1.498 40.029 38.460 0.117 0.000 1.180 99 Y HN 0.619 nan 8.280 nan 0.000 0.458 100 E N 2.122 122.544 120.200 0.370 0.000 2.272 100 E HA 0.402 4.752 4.350 0.000 0.000 0.269 100 E C -1.988 174.829 176.600 0.362 0.000 0.877 100 E CA -0.724 55.867 56.400 0.319 0.000 0.755 100 E CB 1.754 31.537 29.700 0.137 0.000 1.192 100 E HN 0.643 nan 8.360 nan 0.000 0.422 101 D N 3.027 123.696 120.400 0.448 0.000 2.863 101 D HA 0.347 4.987 4.640 0.000 0.000 0.245 101 D C -1.585 174.985 176.300 0.450 0.000 1.211 101 D CA -0.440 53.824 54.000 0.439 0.000 0.888 101 D CB 1.983 43.102 40.800 0.532 0.000 1.483 101 D HN 0.165 nan 8.370 nan 0.000 0.533 102 V N 3.959 124.062 119.914 0.314 0.000 2.459 102 V HA 0.566 4.686 4.120 0.000 0.000 0.295 102 V C -0.079 176.185 176.094 0.283 0.000 1.029 102 V CA -0.701 61.759 62.300 0.267 0.000 0.874 102 V CB 1.811 33.727 31.823 0.154 0.000 0.985 102 V HN 0.456 nan 8.190 nan 0.000 0.438 103 K N 5.879 126.482 120.400 0.339 0.000 2.553 103 K HA 0.533 4.853 4.320 0.000 0.000 0.250 103 K C -2.979 173.802 176.600 0.302 0.000 0.953 103 K CA -1.627 54.850 56.287 0.318 0.000 0.800 103 K CB 3.187 35.916 32.500 0.383 0.000 1.243 103 K HN 0.415 nan 8.250 nan 0.000 0.435 104 P HA 0.297 nan 4.420 nan 0.000 0.279 104 P C -0.922 176.487 177.300 0.180 0.000 1.252 104 P CA -0.514 62.670 63.100 0.141 0.000 0.811 104 P CB 1.204 32.955 31.700 0.086 0.000 1.035 105 I N 0.359 120.997 120.570 0.113 0.000 2.545 105 I HA 0.635 4.805 4.170 0.000 0.000 0.292 105 I C -0.988 175.160 176.117 0.051 0.000 1.040 105 I CA -1.007 60.367 61.300 0.123 0.000 1.068 105 I CB 1.867 39.985 38.000 0.197 0.000 1.251 105 I HN 0.380 nan 8.210 nan 0.000 0.424 106 A N 5.542 128.396 122.820 0.057 0.000 2.320 106 A HA 0.645 4.965 4.320 0.000 0.000 0.334 106 A C 0.223 177.827 177.584 0.033 0.000 1.147 106 A CA -0.074 51.983 52.037 0.034 0.000 0.820 106 A CB 1.538 20.559 19.000 0.034 0.000 1.218 106 A HN 0.866 nan 8.150 nan 0.000 0.482 107 V N -1.962 117.964 119.914 0.020 0.000 2.948 107 V HA 0.771 4.891 4.120 0.000 0.000 0.234 107 V C 0.583 176.687 176.094 0.016 0.000 1.205 107 V CA 1.065 63.377 62.300 0.019 0.000 1.234 107 V CB -0.644 31.187 31.823 0.012 0.000 1.020 107 V HN 2.441 nan 8.190 nan 0.000 0.491 108 A N 0.000 122.827 122.820 0.011 0.000 2.254 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A CA 0.000 52.043 52.037 0.010 0.000 0.836 108 A CB 0.000 19.006 19.000 0.010 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486