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 3o0l_1_B DATA FIRST_RESID 22 DATA SEQUENCE GGIXISSTGE VRVDNGSFHS DVDVSAVTTQ AEAGFLRARG TIISKSPKDQ DATA SEQUENCE RLQYKFTWYD INGATVEDEG VSWKSLKLHG KQQXQVTALS PNATAVRCEL DATA SEQUENCE YVREAISN 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 22 G C 0.000 174.914 174.900 0.023 0.000 0.946 22 G CA 0.000 45.111 45.100 0.018 0.000 0.502 23 G N -0.646 108.176 108.800 0.036 0.000 2.692 23 G HA2 0.760 4.721 3.960 0.001 0.000 0.291 23 G HA3 0.760 4.721 3.960 0.001 0.000 0.291 23 G C -1.208 173.720 174.900 0.048 0.000 1.423 23 G CA -0.637 44.484 45.100 0.036 0.000 0.843 23 G HN 0.732 nan 8.290 nan 0.000 0.486 27 S N 1.730 117.435 115.700 0.008 0.000 2.566 27 S HA 0.489 4.959 4.470 0.001 0.000 0.298 27 S C 0.777 175.378 174.600 0.001 0.000 1.083 27 S CA 0.076 58.279 58.200 0.004 0.000 0.978 27 S CB 1.920 65.122 63.200 0.003 0.000 1.073 27 S HN 0.796 nan 8.310 nan 0.000 0.491 28 S N 0.564 116.264 115.700 -0.000 0.000 2.507 28 S HA -0.082 4.389 4.470 0.001 0.000 0.235 28 S C 1.394 175.991 174.600 -0.006 0.000 0.988 28 S CA 1.082 59.280 58.200 -0.003 0.000 0.944 28 S CB -1.225 61.974 63.200 -0.003 0.000 0.762 28 S HN 1.083 nan 8.310 nan 0.000 0.526 29 T N -3.129 111.422 114.554 -0.005 0.000 3.122 29 T HA 0.568 4.918 4.350 0.001 0.000 0.250 29 T C 1.389 176.084 174.700 -0.009 0.000 1.067 29 T CA 0.323 62.418 62.100 -0.007 0.000 0.966 29 T CB 0.109 68.974 68.868 -0.006 0.000 1.002 29 T HN 1.024 nan 8.240 nan 0.000 0.542 30 G N 1.110 109.905 108.800 -0.008 0.000 2.179 30 G HA2 -0.213 3.748 3.960 0.001 0.000 0.220 30 G HA3 -0.213 3.748 3.960 0.001 0.000 0.220 30 G C -0.232 174.665 174.900 -0.005 0.000 0.990 30 G CA -0.088 45.006 45.100 -0.011 0.000 0.646 30 G HN 0.741 nan 8.290 nan 0.000 0.517 31 E N 0.365 120.565 120.200 -0.001 0.000 2.360 31 E HA 0.467 4.817 4.350 0.001 0.000 0.269 31 E C -0.322 176.284 176.600 0.011 0.000 1.022 31 E CA -0.238 56.164 56.400 0.004 0.000 0.887 31 E CB 0.916 30.619 29.700 0.004 0.000 0.990 31 E HN 0.180 nan 8.360 nan 0.000 0.426 32 V N 5.648 125.573 119.914 0.017 0.000 2.525 32 V HA 0.383 4.503 4.120 0.001 0.000 0.299 32 V C -0.284 175.831 176.094 0.034 0.000 1.034 32 V CA -0.739 61.578 62.300 0.028 0.000 0.863 32 V CB 1.614 33.459 31.823 0.036 0.000 0.999 32 V HN 0.646 nan 8.190 nan 0.000 0.423 33 R N 3.632 124.155 120.500 0.038 0.000 2.437 33 R HA 0.821 5.161 4.340 0.001 0.000 0.310 33 R C -1.846 174.493 176.300 0.065 0.000 0.955 33 R CA -0.369 55.757 56.100 0.043 0.000 0.851 33 R CB 2.017 32.336 30.300 0.032 0.000 1.161 33 R HN 0.534 nan 8.270 nan 0.000 0.446 34 V N 4.015 123.983 119.914 0.089 0.000 2.540 34 V HA 0.419 4.540 4.120 0.001 0.000 0.302 34 V C -0.862 175.308 176.094 0.128 0.000 1.035 34 V CA -0.784 61.598 62.300 0.137 0.000 0.873 34 V CB 2.020 33.999 31.823 0.260 0.000 0.992 34 V HN 0.795 nan 8.190 nan 0.000 0.428 35 D N 3.639 124.113 120.400 0.124 0.000 2.696 35 D HA 0.375 5.015 4.640 0.001 0.000 0.251 35 D C -1.008 175.320 176.300 0.048 0.000 1.188 35 D CA -0.265 53.794 54.000 0.098 0.000 0.876 35 D CB 2.181 43.097 40.800 0.193 0.000 1.334 35 D HN 0.528 nan 8.370 nan 0.000 0.540 36 N N 1.457 120.138 118.700 -0.030 0.000 2.701 36 N HA 0.399 5.140 4.740 0.001 0.000 0.258 36 N C 0.451 175.938 175.510 -0.038 0.000 1.262 36 N CA 0.286 53.340 53.050 0.006 0.000 0.780 36 N CB 0.909 39.423 38.487 0.045 0.000 1.380 36 N HN 0.627 nan 8.380 nan 0.000 0.548 37 G N 1.808 110.590 108.800 -0.030 0.000 2.561 37 G HA2 -0.362 3.599 3.960 0.001 0.000 0.289 37 G HA3 -0.362 3.599 3.960 0.001 0.000 0.289 37 G C 0.959 175.828 174.900 -0.051 0.000 1.169 37 G CA 0.676 45.770 45.100 -0.010 0.000 0.980 37 G HN 1.166 nan 8.290 nan 0.000 0.550 38 S N -0.206 115.484 115.700 -0.018 0.000 2.562 38 S HA 0.381 4.851 4.470 0.001 0.000 0.221 38 S C 0.769 175.284 174.600 -0.142 0.000 0.975 38 S CA 1.020 59.226 58.200 0.010 0.000 0.918 38 S CB 0.042 63.279 63.200 0.061 0.000 0.772 38 S HN 1.197 nan 8.310 nan 0.000 0.531 39 F N 4.025 123.745 119.950 -0.383 0.000 2.420 39 F HA 0.443 4.970 4.527 0.001 0.000 0.352 39 F C 0.083 175.489 175.800 -0.656 0.000 1.108 39 F CA -0.634 57.162 58.000 -0.339 0.000 1.162 39 F CB 0.473 39.357 39.000 -0.192 0.000 1.118 39 F HN 0.169 nan 8.300 nan 0.000 0.510 40 H N 3.771 122.360 119.070 -0.802 0.000 2.877 40 H HA 0.408 4.964 4.556 0.001 0.000 0.347 40 H C -0.996 173.916 175.328 -0.693 0.000 1.042 40 H CA -0.752 54.976 56.048 -0.533 0.000 1.276 40 H CB 1.778 31.393 29.762 -0.246 0.000 1.681 40 H HN 0.616 nan 8.280 nan 0.000 0.521 41 S N 2.421 117.917 115.700 -0.339 0.000 2.595 41 S HA 0.569 5.039 4.470 0.001 0.000 0.281 41 S C -1.223 173.351 174.600 -0.043 0.000 1.117 41 S CA -0.819 57.268 58.200 -0.188 0.000 0.873 41 S CB 3.353 66.492 63.200 -0.102 0.000 1.108 41 S HN 0.564 nan 8.310 nan 0.000 0.477 42 D N 0.373 120.758 120.400 -0.025 0.000 2.688 42 D HA 0.496 5.136 4.640 0.001 0.000 0.210 42 D C -1.076 175.224 176.300 -0.001 0.000 1.333 42 D CA -0.160 53.838 54.000 -0.003 0.000 0.920 42 D CB 1.656 42.451 40.800 -0.009 0.000 1.554 42 D HN 1.006 nan 8.370 nan 0.000 0.579 43 V N 0.474 120.393 119.914 0.008 0.000 3.159 43 V HA 0.738 4.858 4.120 0.001 0.000 0.308 43 V C -1.295 174.801 176.094 0.003 0.000 1.190 43 V CA -0.787 61.516 62.300 0.004 0.000 1.037 43 V CB 2.425 34.254 31.823 0.010 0.000 1.060 43 V HN 0.456 nan 8.190 nan 0.000 0.437 44 D N 0.987 121.384 120.400 -0.005 0.000 2.505 44 D HA 0.603 5.243 4.640 0.001 0.000 0.249 44 D C -1.428 174.861 176.300 -0.018 0.000 1.082 44 D CA -0.167 53.828 54.000 -0.008 0.000 0.839 44 D CB 2.413 43.207 40.800 -0.009 0.000 1.317 44 D HN 0.571 nan 8.370 nan 0.000 0.497 45 V N 3.318 123.219 119.914 -0.021 0.000 2.384 45 V HA 0.262 4.382 4.120 0.001 0.000 0.287 45 V C 0.824 176.893 176.094 -0.041 0.000 1.020 45 V CA -0.739 61.538 62.300 -0.038 0.000 0.850 45 V CB 1.180 32.978 31.823 -0.042 0.000 0.987 45 V HN 0.649 nan 8.190 nan 0.000 0.436 46 S N 4.563 120.237 115.700 -0.042 0.000 2.624 46 S HA 0.731 5.201 4.470 0.001 0.000 0.263 46 S C 0.447 175.021 174.600 -0.042 0.000 1.287 46 S CA -0.055 58.125 58.200 -0.033 0.000 0.990 46 S CB 1.255 64.441 63.200 -0.022 0.000 0.950 46 S HN 1.336 nan 8.310 nan 0.000 0.561 47 A N 0.792 123.593 122.820 -0.032 0.000 2.466 47 A HA 0.483 4.803 4.320 0.001 0.000 0.238 47 A C 0.130 177.704 177.584 -0.018 0.000 1.074 47 A CA -0.554 51.463 52.037 -0.034 0.000 0.774 47 A CB -0.297 18.689 19.000 -0.023 0.000 1.015 47 A HN 0.872 nan 8.150 nan 0.000 0.498 48 V N 1.696 121.601 119.914 -0.016 0.000 2.607 48 V HA 0.501 4.621 4.120 0.001 0.000 0.289 48 V C 0.852 176.952 176.094 0.009 0.000 1.053 48 V CA 0.318 62.629 62.300 0.018 0.000 0.996 48 V CB 1.292 33.131 31.823 0.027 0.000 0.995 48 V HN 1.130 nan 8.190 nan 0.000 0.476 49 T N 0.560 115.125 114.554 0.017 0.000 2.912 49 T HA 0.789 5.140 4.350 0.001 0.000 0.288 49 T C -0.318 174.392 174.700 0.018 0.000 1.030 49 T CA -0.559 61.551 62.100 0.016 0.000 1.020 49 T CB 1.898 70.776 68.868 0.018 0.000 1.056 49 T HN 0.812 nan 8.240 nan 0.000 0.480 50 T N -0.064 114.513 114.554 0.038 0.000 2.916 50 T HA 0.743 5.093 4.350 0.001 0.000 0.292 50 T C -0.951 173.791 174.700 0.070 0.000 1.055 50 T CA -0.883 61.260 62.100 0.071 0.000 1.009 50 T CB 1.979 70.926 68.868 0.131 0.000 1.118 50 T HN 0.769 nan 8.240 nan 0.000 0.497 51 Q N -0.007 119.841 119.800 0.080 0.000 2.379 51 Q HA 0.634 4.975 4.340 0.001 0.000 0.278 51 Q C -0.948 175.093 176.000 0.068 0.000 1.068 51 Q CA -1.243 54.597 55.803 0.061 0.000 0.816 51 Q CB 2.681 31.445 28.738 0.044 0.000 1.387 51 Q HN 1.075 nan 8.270 nan 0.000 0.413 52 A N 1.636 124.486 122.820 0.050 0.000 2.462 52 A HA 0.297 4.617 4.320 0.001 0.000 0.243 52 A C -0.333 177.275 177.584 0.041 0.000 1.076 52 A CA 0.472 52.534 52.037 0.040 0.000 0.773 52 A CB 0.350 19.361 19.000 0.018 0.000 1.010 52 A HN 0.695 nan 8.150 nan 0.000 0.493 53 E N 1.425 121.655 120.200 0.051 0.000 2.499 53 E HA 0.432 4.782 4.350 0.001 0.000 0.327 53 E C -0.381 176.275 176.600 0.092 0.000 0.929 53 E CA 0.150 56.588 56.400 0.063 0.000 0.788 53 E CB 0.751 30.495 29.700 0.073 0.000 1.452 53 E HN 2.143 nan 8.360 nan 0.000 0.387 54 A N 3.089 125.932 122.820 0.039 0.000 2.739 54 A HA -0.120 4.201 4.320 0.001 0.000 0.296 54 A C 1.174 178.685 177.584 -0.122 0.000 1.488 54 A CA 1.541 53.592 52.037 0.022 0.000 0.746 54 A CB -2.353 16.715 19.000 0.113 0.000 1.047 54 A HN 1.880 nan 8.150 nan 0.000 0.477 55 G N -3.523 105.150 108.800 -0.212 0.000 2.155 55 G HA2 -0.169 3.791 3.960 0.001 0.000 0.257 55 G HA3 -0.169 3.791 3.960 0.001 0.000 0.257 55 G C 0.032 174.535 174.900 -0.663 0.000 0.983 55 G CA 1.016 45.853 45.100 -0.438 0.000 0.676 55 G HN 1.600 nan 8.290 nan 0.000 0.528 56 F N -1.190 118.714 119.950 -0.077 0.000 2.679 56 F HA 0.797 5.325 4.527 0.000 0.000 0.341 56 F C 0.496 176.241 175.800 -0.092 0.000 1.095 56 F CA -1.309 56.618 58.000 -0.122 0.000 1.004 56 F CB 1.155 40.060 39.000 -0.157 0.000 1.388 56 F HN -0.050 nan 8.300 nan 0.000 0.505 57 L N 1.257 122.540 121.223 0.099 0.000 2.317 57 L HA 0.579 4.920 4.340 0.001 0.000 0.281 57 L C -0.367 176.592 176.870 0.148 0.000 1.024 57 L CA -0.774 54.137 54.840 0.117 0.000 0.810 57 L CB 1.874 44.052 42.059 0.198 0.000 1.240 57 L HN 0.486 nan 8.230 nan 0.000 0.427 58 R N 2.458 123.051 120.500 0.155 0.000 2.255 58 R HA 0.651 4.991 4.340 0.001 0.000 0.326 58 R C -0.606 175.773 176.300 0.132 0.000 0.986 58 R CA -0.328 55.852 56.100 0.132 0.000 0.847 58 R CB 1.328 31.664 30.300 0.059 0.000 1.111 58 R HN 0.733 nan 8.270 nan 0.000 0.452 59 A N 4.784 127.648 122.820 0.073 0.000 2.310 59 A HA 0.546 4.867 4.320 0.001 0.000 0.299 59 A C -0.526 176.927 177.584 -0.218 0.000 1.147 59 A CA -0.571 51.356 52.037 -0.184 0.000 0.818 59 A CB 0.674 19.281 19.000 -0.655 0.000 1.096 59 A HN 0.839 nan 8.150 nan 0.000 0.495 60 R N 0.566 121.029 120.500 -0.061 0.000 2.673 60 R HA 0.635 4.976 4.340 0.001 0.000 0.281 60 R C -0.240 176.136 176.300 0.126 0.000 0.991 60 R CA -0.396 55.727 56.100 0.038 0.000 0.896 60 R CB 2.699 33.015 30.300 0.026 0.000 1.201 60 R HN 0.947 nan 8.270 nan 0.000 0.457 61 G N 0.419 109.329 108.800 0.184 0.000 2.660 61 G HA2 0.522 4.482 3.960 0.001 0.000 0.294 61 G HA3 0.522 4.482 3.960 0.001 0.000 0.294 61 G C -1.177 173.735 174.900 0.020 0.000 1.369 61 G CA -0.375 44.779 45.100 0.090 0.000 0.912 61 G HN 0.333 nan 8.290 nan 0.000 0.479 62 T N 0.920 115.464 114.554 -0.016 0.000 2.807 62 T HA 0.575 4.926 4.350 0.001 0.000 0.279 62 T C -0.255 174.411 174.700 -0.056 0.000 0.993 62 T CA -0.110 61.969 62.100 -0.035 0.000 0.970 62 T CB 1.230 70.087 68.868 -0.020 0.000 0.950 62 T HN 0.344 nan 8.240 nan 0.000 0.441 63 I N 3.707 124.233 120.570 -0.073 0.000 2.389 63 I HA 0.482 4.652 4.170 0.001 0.000 0.288 63 I C -0.595 175.494 176.117 -0.045 0.000 0.999 63 I CA -0.730 60.529 61.300 -0.068 0.000 1.129 63 I CB 1.404 39.344 38.000 -0.099 0.000 1.288 63 I HN 0.449 nan 8.210 nan 0.000 0.444 64 I N 4.765 125.317 120.570 -0.029 0.000 2.406 64 I HA 0.238 4.409 4.170 0.001 0.000 0.290 64 I C 0.342 176.452 176.117 -0.012 0.000 0.999 64 I CA -0.460 60.829 61.300 -0.018 0.000 1.124 64 I CB 2.031 40.023 38.000 -0.013 0.000 1.289 64 I HN 0.500 nan 8.210 nan 0.000 0.441 65 S N 5.332 121.027 115.700 -0.008 0.000 2.549 65 S HA 0.239 4.709 4.470 0.001 0.000 0.279 65 S C 0.444 175.042 174.600 -0.004 0.000 1.321 65 S CA -0.129 58.068 58.200 -0.005 0.000 1.054 65 S CB 0.379 63.580 63.200 0.002 0.000 0.899 65 S HN 0.640 nan 8.310 nan 0.000 0.497 66 K N 2.514 122.910 120.400 -0.007 0.000 2.537 66 K HA 0.190 4.510 4.320 0.001 0.000 0.206 66 K C -0.243 176.349 176.600 -0.014 0.000 1.041 66 K CA -0.196 56.086 56.287 -0.008 0.000 1.090 66 K CB 0.797 33.293 32.500 -0.007 0.000 0.833 66 K HN 0.468 nan 8.250 nan 0.000 0.493 67 S N 1.076 116.767 115.700 -0.015 0.000 2.536 67 S HA 0.395 4.865 4.470 0.001 0.000 0.298 67 S C -2.187 172.404 174.600 -0.016 0.000 1.083 67 S CA -1.779 56.407 58.200 -0.024 0.000 0.995 67 S CB 1.263 64.443 63.200 -0.034 0.000 1.058 67 S HN -0.085 nan 8.310 nan 0.000 0.488 68 P HA 0.121 nan 4.420 nan 0.000 0.241 68 P C -0.389 176.908 177.300 -0.005 0.000 1.191 68 P CA 0.456 63.548 63.100 -0.013 0.000 0.771 68 P CB 0.063 31.749 31.700 -0.023 0.000 0.929 69 K N 0.418 120.812 120.400 -0.009 0.000 2.095 69 K HA 0.250 4.571 4.320 0.001 0.000 0.252 69 K C -0.052 176.560 176.600 0.020 0.000 0.977 69 K CA -0.915 55.373 56.287 0.002 0.000 0.900 69 K CB 0.681 33.172 32.500 -0.015 0.000 1.060 69 K HN -0.149 nan 8.250 nan 0.000 0.449 70 D N 2.553 122.980 120.400 0.045 0.000 2.488 70 D HA -0.008 4.632 4.640 0.001 0.000 0.238 70 D C -0.192 176.116 176.300 0.014 0.000 1.138 70 D CA 0.745 54.779 54.000 0.057 0.000 0.873 70 D CB 0.710 41.560 40.800 0.084 0.000 1.183 70 D HN 0.279 nan 8.370 nan 0.000 0.458 71 Q N 1.135 120.935 119.800 -0.001 0.000 2.399 71 Q HA 0.607 4.947 4.340 0.001 0.000 0.276 71 Q C -0.370 175.628 176.000 -0.005 0.000 1.098 71 Q CA -0.901 54.898 55.803 -0.006 0.000 0.827 71 Q CB 3.097 31.829 28.738 -0.010 0.000 1.386 71 Q HN 0.258 nan 8.270 nan 0.000 0.443 72 R N 1.436 121.945 120.500 0.015 0.000 2.604 72 R HA 0.574 4.915 4.340 0.001 0.000 0.281 72 R C -1.800 174.527 176.300 0.045 0.000 1.020 72 R CA -0.383 55.732 56.100 0.024 0.000 0.899 72 R CB 1.028 31.342 30.300 0.023 0.000 1.205 72 R HN 0.564 nan 8.270 nan 0.000 0.450 73 L N -0.344 120.916 121.223 0.062 0.000 2.389 73 L HA 0.640 4.981 4.340 0.001 0.000 0.249 73 L C -1.231 175.712 176.870 0.122 0.000 1.083 73 L CA -0.963 53.922 54.840 0.075 0.000 0.876 73 L CB 1.564 43.672 42.059 0.081 0.000 1.489 73 L HN 0.567 nan 8.230 nan 0.000 0.412 74 Q N -0.230 119.649 119.800 0.132 0.000 2.387 74 Q HA 0.685 5.026 4.340 0.001 0.000 0.273 74 Q C -1.860 174.425 176.000 0.474 0.000 1.089 74 Q CA -0.734 55.210 55.803 0.235 0.000 0.824 74 Q CB 2.812 31.603 28.738 0.088 0.000 1.367 74 Q HN 0.706 nan 8.270 nan 0.000 0.443 75 Y N -1.441 119.095 120.300 0.393 0.000 2.588 75 Y HA 0.785 5.336 4.550 0.000 0.000 0.343 75 Y C -1.504 174.407 175.900 0.019 0.000 1.065 75 Y CA -1.136 57.124 58.100 0.266 0.000 1.038 75 Y CB 1.853 40.319 38.460 0.010 0.000 1.297 75 Y HN 0.516 nan 8.280 nan 0.000 0.467 76 K N 2.026 122.208 120.400 -0.364 0.000 2.546 76 K HA 0.568 4.888 4.320 0.001 0.000 0.264 76 K C -2.327 174.058 176.600 -0.358 0.000 0.937 76 K CA -0.650 55.292 56.287 -0.574 0.000 0.833 76 K CB 1.861 33.626 32.500 -1.226 0.000 1.378 76 K HN 0.671 nan 8.250 nan 0.000 0.432 77 F N 0.918 120.787 119.950 -0.136 0.000 2.422 77 F HA 0.416 4.943 4.527 0.001 0.000 0.333 77 F C 0.269 175.937 175.800 -0.221 0.000 1.095 77 F CA -0.174 57.723 58.000 -0.172 0.000 1.038 77 F CB 2.351 41.217 39.000 -0.224 0.000 1.156 77 F HN 0.270 nan 8.300 nan 0.000 0.483 78 T N 1.772 116.293 114.554 -0.055 0.000 2.841 78 T HA 0.360 4.710 4.350 0.001 0.000 0.283 78 T C -1.299 173.122 174.700 -0.466 0.000 1.000 78 T CA -0.606 61.383 62.100 -0.184 0.000 0.977 78 T CB 0.781 69.588 68.868 -0.100 0.000 0.979 78 T HN 0.372 nan 8.240 nan 0.000 0.446 79 W N 1.773 122.832 121.300 -0.402 0.000 2.570 79 W HA 0.676 5.337 4.660 0.001 0.000 0.337 79 W C -0.968 175.203 176.519 -0.580 0.000 1.067 79 W CA -0.641 56.506 57.345 -0.330 0.000 1.229 79 W CB 1.033 30.409 29.460 -0.140 0.000 1.355 79 W HN 0.566 nan 8.180 nan 0.000 0.555 80 Y N 1.397 121.884 120.300 0.311 0.000 2.512 80 Y HA 0.242 4.793 4.550 0.001 0.000 0.348 80 Y C 0.388 176.392 175.900 0.172 0.000 0.990 80 Y CA -1.327 56.886 58.100 0.188 0.000 1.033 80 Y CB 1.278 39.815 38.460 0.127 0.000 1.259 80 Y HN 0.404 nan 8.280 nan 0.000 0.461 81 D N 0.858 121.423 120.400 0.275 0.000 2.478 81 D HA 0.102 4.743 4.640 0.001 0.000 0.274 81 D C 1.249 177.640 176.300 0.152 0.000 1.234 81 D CA -0.422 53.684 54.000 0.177 0.000 1.069 81 D CB 0.345 41.216 40.800 0.119 0.000 1.113 81 D HN 0.601 nan 8.370 nan 0.000 0.571 82 I N -2.839 117.792 120.570 0.103 0.000 2.567 82 I HA -0.130 4.041 4.170 0.001 0.000 0.257 82 I C 0.787 176.944 176.117 0.067 0.000 1.184 82 I CA 1.200 62.547 61.300 0.078 0.000 1.451 82 I CB -0.767 37.266 38.000 0.055 0.000 1.089 82 I HN 0.146 nan 8.210 nan 0.000 0.441 83 N N 0.721 119.465 118.700 0.072 0.000 2.236 83 N HA 0.261 5.001 4.740 0.001 0.000 0.196 83 N C 1.103 176.650 175.510 0.062 0.000 1.114 83 N CA 0.615 53.699 53.050 0.056 0.000 0.859 83 N CB 0.952 39.470 38.487 0.051 0.000 0.982 83 N HN 0.572 nan 8.380 nan 0.000 0.493 84 G N 0.115 108.973 108.800 0.097 0.000 2.143 84 G HA2 -0.286 3.674 3.960 0.001 0.000 0.249 84 G HA3 -0.286 3.674 3.960 0.001 0.000 0.249 84 G C 0.209 175.239 174.900 0.217 0.000 0.981 84 G CA 0.128 45.286 45.100 0.097 0.000 0.665 84 G HN 0.516 nan 8.290 nan 0.000 0.528 85 A N 0.127 123.067 122.820 0.200 0.000 2.425 85 A HA 0.675 4.995 4.320 0.001 0.000 0.249 85 A C 0.905 178.642 177.584 0.254 0.000 1.084 85 A CA 0.958 53.110 52.037 0.192 0.000 0.781 85 A CB 0.349 19.419 19.000 0.116 0.000 1.019 85 A HN 0.762 nan 8.150 nan 0.000 0.490 86 T N 1.489 116.163 114.554 0.201 0.000 2.916 86 T HA 0.306 4.656 4.350 0.001 0.000 0.303 86 T C 0.130 174.849 174.700 0.033 0.000 1.025 86 T CA 0.209 62.346 62.100 0.062 0.000 1.142 86 T CB 0.295 69.174 68.868 0.019 0.000 0.947 86 T HN 0.401 nan 8.240 nan 0.000 0.544 87 V N 3.449 123.363 119.914 -0.000 0.000 2.288 87 V HA 0.393 4.513 4.120 0.001 0.000 0.266 87 V C 0.807 176.903 176.094 0.002 0.000 1.048 87 V CA -0.857 61.457 62.300 0.022 0.000 0.842 87 V CB 0.024 31.875 31.823 0.046 0.000 1.064 87 V HN 1.113 nan 8.190 nan 0.000 0.472 88 E N 2.737 122.933 120.200 -0.006 0.000 2.608 88 E HA 0.026 4.377 4.350 0.001 0.000 0.259 88 E C -0.004 176.583 176.600 -0.023 0.000 0.951 88 E CA 0.200 56.592 56.400 -0.014 0.000 0.945 88 E CB 0.305 29.998 29.700 -0.011 0.000 0.916 88 E HN 0.757 nan 8.360 nan 0.000 0.477 89 D N 1.764 122.152 120.400 -0.020 0.000 2.404 89 D HA 0.422 5.063 4.640 0.001 0.000 0.267 89 D C 0.160 176.441 176.300 -0.031 0.000 1.194 89 D CA 0.532 54.516 54.000 -0.027 0.000 0.910 89 D CB 0.075 40.883 40.800 0.014 0.000 1.090 89 D HN 0.774 nan 8.370 nan 0.000 0.511 90 E N 0.395 120.575 120.200 -0.034 0.000 2.481 90 E HA 0.390 4.740 4.350 0.001 0.000 0.263 90 E C 1.454 178.035 176.600 -0.031 0.000 0.992 90 E CA 0.302 56.685 56.400 -0.029 0.000 0.938 90 E CB -0.153 29.530 29.700 -0.027 0.000 0.933 90 E HN 0.836 nan 8.360 nan 0.000 0.453 91 G N 0.567 109.352 108.800 -0.025 0.000 2.507 91 G HA2 -0.294 3.666 3.960 0.001 0.000 0.240 91 G HA3 -0.294 3.666 3.960 0.001 0.000 0.240 91 G C 0.747 175.631 174.900 -0.027 0.000 1.119 91 G CA 0.453 45.539 45.100 -0.023 0.000 0.664 91 G HN 1.581 nan 8.290 nan 0.000 0.516 92 V N 1.759 121.654 119.914 -0.032 0.000 2.389 92 V HA 0.677 4.798 4.120 0.001 0.000 0.264 92 V C 0.619 176.667 176.094 -0.077 0.000 1.049 92 V CA 0.846 63.123 62.300 -0.039 0.000 0.932 92 V CB 0.945 32.762 31.823 -0.010 0.000 1.011 92 V HN 0.614 nan 8.190 nan 0.000 0.475 93 S N 3.152 118.794 115.700 -0.097 0.000 3.605 93 S HA 0.548 5.018 4.470 0.001 0.000 0.301 93 S C -1.297 173.173 174.600 -0.216 0.000 1.083 93 S CA -0.782 57.312 58.200 -0.177 0.000 1.109 93 S CB 0.610 63.769 63.200 -0.069 0.000 1.364 93 S HN 0.570 nan 8.310 nan 0.000 0.758 94 W N 2.684 123.918 121.300 -0.109 0.000 2.264 94 W HA 0.365 5.025 4.660 0.000 0.000 0.331 94 W C 0.471 176.875 176.519 -0.192 0.000 1.364 94 W CA 0.111 57.362 57.345 -0.157 0.000 1.253 94 W CB 0.300 29.702 29.460 -0.098 0.000 1.215 94 W HN 0.297 nan 8.180 nan 0.000 0.561 95 K N 2.163 122.515 120.400 -0.081 0.000 2.318 95 K HA 0.408 4.728 4.320 0.001 0.000 0.249 95 K C -0.354 176.242 176.600 -0.007 0.000 0.942 95 K CA -1.070 55.130 56.287 -0.145 0.000 0.808 95 K CB 2.158 34.403 32.500 -0.425 0.000 1.189 95 K HN 0.277 nan 8.250 nan 0.000 0.428 96 S N 1.471 117.216 115.700 0.074 0.000 2.580 96 S HA 0.424 4.894 4.470 0.001 0.000 0.274 96 S C -1.049 173.678 174.600 0.211 0.000 1.329 96 S CA -0.588 57.687 58.200 0.125 0.000 1.036 96 S CB 0.275 63.521 63.200 0.077 0.000 0.919 96 S HN 0.395 nan 8.310 nan 0.000 0.515 97 L N 4.367 125.709 121.223 0.198 0.000 2.476 97 L HA 0.556 4.896 4.340 0.001 0.000 0.269 97 L C -0.778 176.123 176.870 0.052 0.000 0.965 97 L CA -0.299 54.632 54.840 0.150 0.000 0.845 97 L CB 1.742 43.901 42.059 0.166 0.000 1.259 97 L HN 0.658 nan 8.230 nan 0.000 0.403 98 K N 5.072 125.469 120.400 -0.006 0.000 2.156 98 K HA 0.676 4.996 4.320 0.001 0.000 0.271 98 K C -1.601 174.917 176.600 -0.137 0.000 0.995 98 K CA -0.507 55.735 56.287 -0.075 0.000 0.890 98 K CB 0.872 33.303 32.500 -0.115 0.000 1.073 98 K HN 0.737 nan 8.250 nan 0.000 0.454 99 L N 5.391 126.534 121.223 -0.133 0.000 2.372 99 L HA 0.302 4.642 4.340 0.001 0.000 0.273 99 L C -0.186 176.618 176.870 -0.111 0.000 0.989 99 L CA -1.045 53.723 54.840 -0.119 0.000 0.841 99 L CB 1.219 43.251 42.059 -0.046 0.000 1.225 99 L HN 0.697 nan 8.230 nan 0.000 0.414 100 H N 1.630 120.702 119.070 0.003 0.000 2.836 100 H HA 0.050 4.606 4.556 0.001 0.000 0.368 100 H C 0.656 175.980 175.328 -0.006 0.000 1.164 100 H CA 0.176 56.224 56.048 -0.000 0.000 1.425 100 H CB 0.857 30.620 29.762 0.000 0.000 1.414 100 H HN 0.729 nan 8.280 nan 0.000 0.614 101 G N 1.414 110.296 108.800 0.137 0.000 2.178 101 G HA2 -0.086 3.874 3.960 0.001 0.000 0.244 101 G HA3 -0.086 3.874 3.960 0.001 0.000 0.244 101 G C 0.402 175.331 174.900 0.047 0.000 1.213 101 G CA -0.185 44.950 45.100 0.058 0.000 0.912 101 G HN 0.599 nan 8.290 nan 0.000 0.474 102 K N -0.004 120.411 120.400 0.026 0.000 3.426 102 K HA -0.238 4.083 4.320 0.001 0.000 0.315 102 K C 0.823 177.437 176.600 0.023 0.000 1.293 102 K CA 1.614 57.911 56.287 0.017 0.000 0.955 102 K CB -1.452 31.054 32.500 0.010 0.000 1.238 102 K HN 0.879 nan 8.250 nan 0.000 0.441 103 Q N 0.837 120.661 119.800 0.039 0.000 2.394 103 Q HA 0.197 4.537 4.340 0.001 0.000 0.248 103 Q C 0.184 176.190 176.000 0.011 0.000 0.992 103 Q CA 0.138 55.964 55.803 0.038 0.000 0.888 103 Q CB 0.807 29.582 28.738 0.062 0.000 1.257 103 Q HN 0.307 nan 8.270 nan 0.000 0.462 107 V N -0.262 119.628 119.914 -0.040 0.000 2.769 107 V HA 1.006 5.126 4.120 0.001 0.000 0.312 107 V C -0.484 175.755 176.094 0.241 0.000 1.058 107 V CA -0.304 61.994 62.300 -0.004 0.000 0.952 107 V CB 1.902 33.486 31.823 -0.398 0.000 1.019 107 V HN 0.745 nan 8.190 nan 0.000 0.445 108 T N 1.335 116.051 114.554 0.270 0.000 2.868 108 T HA 0.841 5.191 4.350 0.001 0.000 0.306 108 T C -0.932 173.701 174.700 -0.111 0.000 1.224 108 T CA 0.268 62.376 62.100 0.014 0.000 1.012 108 T CB 1.695 70.573 68.868 0.016 0.000 1.221 108 T HN 1.870 nan 8.240 nan 0.000 0.499 109 A N 2.716 125.287 122.820 -0.416 0.000 2.594 109 A HA 0.829 5.149 4.320 0.001 0.000 0.295 109 A C -1.876 175.732 177.584 0.040 0.000 1.071 109 A CA -0.619 51.311 52.037 -0.178 0.000 0.685 109 A CB 1.348 20.168 19.000 -0.301 0.000 1.285 109 A HN 0.800 nan 8.150 nan 0.000 0.405 110 L N 1.538 122.785 121.223 0.040 0.000 2.325 110 L HA 0.508 4.848 4.340 0.001 0.000 0.278 110 L C 0.829 177.458 176.870 -0.401 0.000 1.023 110 L CA -0.649 54.132 54.840 -0.099 0.000 0.811 110 L CB 2.128 44.058 42.059 -0.214 0.000 1.249 110 L HN 0.954 nan 8.230 nan 0.000 0.431 111 S N 2.327 117.537 115.700 -0.816 0.000 2.560 111 S HA 0.146 4.617 4.470 0.001 0.000 0.284 111 S C -1.954 172.126 174.600 -0.866 0.000 1.327 111 S CA -0.995 56.314 58.200 -1.484 0.000 1.055 111 S CB 0.696 63.190 63.200 -1.177 0.000 0.868 111 S HN 0.455 nan 8.310 nan 0.000 0.506 112 P HA 0.028 nan 4.420 nan 0.000 0.217 112 P C -0.060 177.099 177.300 -0.235 0.000 1.151 112 P CA 1.191 64.028 63.100 -0.438 0.000 0.828 112 P CB -0.200 31.323 31.700 -0.294 0.000 0.788 113 N N -3.645 114.990 118.700 -0.109 0.000 2.934 113 N HA 0.450 5.190 4.740 0.001 0.000 0.253 113 N C 0.343 175.888 175.510 0.059 0.000 1.466 113 N CA -0.453 52.673 53.050 0.126 0.000 0.858 113 N CB -0.172 38.343 38.487 0.047 0.000 1.459 113 N HN -0.192 nan 8.380 nan 0.000 0.532 114 A N -0.770 122.061 122.820 0.018 0.000 2.125 114 A HA -0.109 4.212 4.320 0.001 0.000 0.219 114 A C 1.767 179.338 177.584 -0.021 0.000 1.156 114 A CA 2.097 54.104 52.037 -0.050 0.000 0.671 114 A CB -1.534 17.404 19.000 -0.105 0.000 0.794 114 A HN 0.873 nan 8.150 nan 0.000 0.459 115 T N -2.409 112.141 114.554 -0.007 0.000 3.055 115 T HA 0.369 4.720 4.350 0.001 0.000 0.265 115 T C 0.890 175.617 174.700 0.045 0.000 1.111 115 T CA 0.550 62.660 62.100 0.017 0.000 1.118 115 T CB -0.524 68.357 68.868 0.021 0.000 0.909 115 T HN 0.674 nan 8.240 nan 0.000 0.501 116 A N 1.649 124.482 122.820 0.021 0.000 2.454 116 A HA 0.549 4.869 4.320 0.001 0.000 0.260 116 A C 1.311 178.990 177.584 0.159 0.000 1.106 116 A CA -0.112 51.982 52.037 0.094 0.000 0.780 116 A CB 0.247 19.192 19.000 -0.091 0.000 1.044 116 A HN 0.861 nan 8.150 nan 0.000 0.498 117 V N -0.175 119.885 119.914 0.244 0.000 3.539 117 V HA 0.434 4.554 4.120 0.001 0.000 0.262 117 V C 0.459 176.715 176.094 0.271 0.000 1.381 117 V CA -0.032 62.397 62.300 0.215 0.000 1.060 117 V CB -0.280 31.628 31.823 0.140 0.000 0.842 117 V HN 0.670 nan 8.190 nan 0.000 0.445 118 R N 0.742 121.444 120.500 0.335 0.000 2.867 118 R HA 0.788 5.128 4.340 0.001 0.000 0.268 118 R C -1.142 175.309 176.300 0.251 0.000 1.014 118 R CA 0.399 56.659 56.100 0.266 0.000 0.946 118 R CB 1.663 32.083 30.300 0.199 0.000 1.208 118 R HN 0.613 nan 8.270 nan 0.000 0.477 119 C N -1.363 117.933 119.300 -0.007 0.000 2.994 119 C HA 0.761 5.222 4.460 0.001 0.000 0.305 119 C C -0.649 174.300 174.990 -0.068 0.000 1.251 119 C CA -0.616 58.228 59.018 -0.290 0.000 1.478 119 C CB 2.086 29.124 27.740 -1.170 0.000 1.922 119 C HN 0.922 nan 8.230 nan 0.000 0.472 120 E N 1.115 121.310 120.200 -0.008 0.000 2.317 120 E HA 0.691 5.041 4.350 0.001 0.000 0.270 120 E C -1.862 174.599 176.600 -0.231 0.000 0.885 120 E CA -0.698 55.647 56.400 -0.092 0.000 0.760 120 E CB 1.955 31.640 29.700 -0.026 0.000 1.227 120 E HN 0.795 nan 8.360 nan 0.000 0.434 121 L N 4.007 124.984 121.223 -0.410 0.000 2.317 121 L HA 0.517 4.858 4.340 0.001 0.000 0.281 121 L C -1.900 174.627 176.870 -0.571 0.000 1.024 121 L CA -0.299 54.218 54.840 -0.538 0.000 0.810 121 L CB 0.806 42.548 42.059 -0.528 0.000 1.240 121 L HN 0.520 nan 8.230 nan 0.000 0.427 122 Y N 3.413 123.597 120.300 -0.194 0.000 2.462 122 Y HA 0.746 5.296 4.550 0.000 0.000 0.346 122 Y C -0.494 175.504 175.900 0.163 0.000 0.976 122 Y CA -0.842 57.260 58.100 0.003 0.000 1.044 122 Y CB 2.356 40.827 38.460 0.018 0.000 1.230 122 Y HN 0.328 nan 8.280 nan 0.000 0.455 123 V N 3.757 123.910 119.914 0.398 0.000 2.709 123 V HA 0.664 4.784 4.120 0.001 0.000 0.308 123 V C -0.832 175.421 176.094 0.265 0.000 1.062 123 V CA -1.008 61.505 62.300 0.355 0.000 0.901 123 V CB 2.147 34.069 31.823 0.164 0.000 1.003 123 V HN 0.833 nan 8.190 nan 0.000 0.425 124 R N 3.048 123.608 120.500 0.100 0.000 2.771 124 R HA 0.908 5.249 4.340 0.001 0.000 0.274 124 R C -1.215 175.023 176.300 -0.105 0.000 0.987 124 R CA -0.845 55.181 56.100 -0.123 0.000 0.908 124 R CB 2.906 32.895 30.300 -0.519 0.000 1.213 124 R HN 0.801 nan 8.270 nan 0.000 0.468 125 E N 1.325 121.474 120.200 -0.085 0.000 2.449 125 E HA 0.659 5.010 4.350 0.001 0.000 0.278 125 E C -1.481 175.060 176.600 -0.097 0.000 0.992 125 E CA -1.423 54.944 56.400 -0.055 0.000 0.807 125 E CB 1.788 31.523 29.700 0.058 0.000 1.350 125 E HN 0.697 nan 8.360 nan 0.000 0.462 126 A N 1.429 124.189 122.820 -0.101 0.000 2.293 126 A HA 0.699 5.019 4.320 0.001 0.000 0.302 126 A C 0.096 177.474 177.584 -0.342 0.000 1.119 126 A CA -0.813 51.117 52.037 -0.179 0.000 0.823 126 A CB 0.235 19.146 19.000 -0.147 0.000 1.097 126 A HN 0.641 nan 8.150 nan 0.000 0.491 127 I N -0.748 119.537 120.570 -0.475 0.000 2.846 127 I HA 0.861 5.032 4.170 0.001 0.000 0.307 127 I C -0.153 175.568 176.117 -0.660 0.000 1.053 127 I CA -0.537 60.201 61.300 -0.936 0.000 1.050 127 I CB 2.315 39.904 38.000 -0.685 0.000 1.239 127 I HN 0.707 nan 8.210 nan 0.000 0.439 128 S N 2.473 117.718 115.700 -0.759 0.000 2.806 128 S HA 0.579 5.049 4.470 0.001 0.000 0.306 128 S C -0.550 173.922 174.600 -0.214 0.000 1.167 128 S CA -0.956 57.045 58.200 -0.332 0.000 0.847 128 S CB 1.287 64.372 63.200 -0.191 0.000 1.216 128 S HN 0.760 nan 8.310 nan 0.000 0.532 129 N N 0.000 118.639 118.700 -0.101 0.000 1.763 129 N HA 0.000 4.740 4.740 0.001 0.000 0.220 129 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 129 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 129 N HN 0.000 nan 8.380 nan 0.000 0.667