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 1rxj_1_C DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES XXXXXXKRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 1.774 3.960 -3.644 0.000 0.244 16 G C 0.000 174.731 174.900 -0.282 0.000 0.946 16 G CA 0.000 45.005 45.100 -0.158 0.000 0.502 17 I N 1.443 121.738 120.570 -0.459 0.000 2.494 17 I HA 0.077 2.061 4.170 -3.644 0.000 0.250 17 I C 1.271 177.331 176.117 -0.095 0.000 1.112 17 I CA 0.779 61.876 61.300 -0.338 0.000 1.438 17 I CB -0.028 37.595 38.000 -0.627 0.000 1.111 17 I HN -0.051 nan 8.210 nan 0.000 0.431 18 T N 2.052 116.479 114.554 -0.212 0.000 2.866 18 T HA 0.372 2.536 4.350 -3.644 0.000 0.293 18 T C 0.322 174.919 174.700 -0.172 0.000 1.005 18 T CA 0.964 62.944 62.100 -0.200 0.000 1.162 18 T CB 0.317 69.074 68.868 -0.185 0.000 0.968 18 T HN 0.686 nan 8.240 nan 0.000 0.530 19 G N 2.835 111.499 108.800 -0.227 0.000 2.302 19 G HA2 0.206 1.980 3.960 -3.644 0.000 0.264 19 G HA3 0.206 1.980 3.960 -3.644 0.000 0.264 19 G C -0.882 173.785 174.900 -0.388 0.000 1.335 19 G CA -0.874 44.045 45.100 -0.301 0.000 0.982 19 G HN 0.691 nan 8.290 nan 0.000 0.473 20 T N 0.654 114.911 114.554 -0.496 0.000 2.794 20 T HA 0.632 2.796 4.350 -3.644 0.000 0.280 20 T C -1.143 173.084 174.700 -0.788 0.000 0.987 20 T CA 0.187 61.960 62.100 -0.544 0.000 0.993 20 T CB 0.999 69.607 68.868 -0.432 0.000 0.939 20 T HN 0.472 nan 8.240 nan 0.000 0.449 21 W N 1.708 122.629 121.300 -0.630 0.000 2.864 21 W HA 0.649 3.121 4.660 -3.647 0.000 0.343 21 W C -1.315 174.970 176.519 -0.390 0.000 1.109 21 W CA -0.924 56.212 57.345 -0.349 0.000 1.192 21 W CB 1.320 30.766 29.460 -0.023 0.000 1.426 21 W HN 0.548 nan 8.180 nan 0.000 0.529 22 Y N 2.181 122.803 120.300 0.537 0.000 2.442 22 Y HA 0.320 2.683 4.550 -3.646 0.000 0.344 22 Y C 0.348 176.420 175.900 0.286 0.000 0.976 22 Y CA -1.311 56.994 58.100 0.342 0.000 1.040 22 Y CB 1.289 39.849 38.460 0.166 0.000 1.228 22 Y HN 0.417 nan 8.280 nan 0.000 0.451 23 N N 0.868 119.683 118.700 0.192 0.000 2.604 23 N HA 0.102 2.656 4.740 -3.644 0.000 0.297 23 N C 0.807 176.319 175.510 0.004 0.000 1.266 23 N CA -0.736 52.215 53.050 -0.164 0.000 0.961 23 N CB 0.517 38.566 38.487 -0.730 0.000 1.166 23 N HN 0.628 nan 8.380 nan 0.000 0.601 24 Q N -0.205 119.579 119.800 -0.026 0.000 2.364 24 Q HA -0.015 2.139 4.340 -3.644 0.000 0.207 24 Q C 0.951 176.976 176.000 0.041 0.000 0.970 24 Q CA 1.324 57.144 55.803 0.028 0.000 0.888 24 Q CB -0.572 28.186 28.738 0.033 0.000 0.951 24 Q HN 0.745 nan 8.270 nan 0.000 0.469 25 L N -0.001 121.251 121.223 0.049 0.000 2.591 25 L HA 0.249 2.403 4.340 -3.644 0.000 0.228 25 L C 1.138 178.054 176.870 0.077 0.000 1.133 25 L CA 0.405 55.284 54.840 0.065 0.000 0.880 25 L CB -0.156 41.953 42.059 0.083 0.000 1.033 25 L HN 0.451 nan 8.230 nan 0.000 0.450 26 G N -0.480 108.373 108.800 0.090 0.000 2.159 26 G HA2 -0.268 1.506 3.960 -3.644 0.000 0.256 26 G HA3 -0.268 1.506 3.960 -3.644 0.000 0.256 26 G C 0.310 175.294 174.900 0.140 0.000 0.977 26 G CA 0.282 45.447 45.100 0.107 0.000 0.652 26 G HN 0.322 nan 8.290 nan 0.000 0.531 27 S N 0.289 116.075 115.700 0.143 0.000 2.585 27 S HA 0.572 2.856 4.470 -3.644 0.000 0.273 27 S C 0.441 175.085 174.600 0.074 0.000 1.339 27 S CA 0.476 58.735 58.200 0.098 0.000 1.028 27 S CB 1.387 64.670 63.200 0.139 0.000 0.906 27 S HN 0.414 nan 8.310 nan 0.000 0.528 28 T N 2.940 117.450 114.554 -0.073 0.000 2.786 28 T HA 0.402 2.566 4.350 -3.644 0.000 0.283 28 T C -0.925 173.617 174.700 -0.263 0.000 0.992 28 T CA -0.329 61.715 62.100 -0.095 0.000 0.954 28 T CB 0.195 69.052 68.868 -0.019 0.000 0.934 28 T HN 0.518 nan 8.240 nan 0.000 0.440 29 F N 5.168 124.887 119.950 -0.384 0.000 2.347 29 F HA 0.644 2.992 4.527 -3.632 0.000 0.366 29 F C -0.946 174.660 175.800 -0.323 0.000 1.107 29 F CA -1.154 56.578 58.000 -0.446 0.000 1.058 29 F CB 0.365 39.050 39.000 -0.525 0.000 1.236 29 F HN 0.432 nan 8.300 nan 0.000 0.456 30 I N 7.583 127.908 120.570 -0.409 0.000 2.339 30 I HA 0.491 2.474 4.170 -3.644 0.000 0.290 30 I C -1.065 174.711 176.117 -0.568 0.000 0.994 30 I CA -0.958 60.074 61.300 -0.447 0.000 1.191 30 I CB 1.793 39.644 38.000 -0.247 0.000 1.343 30 I HN 0.402 nan 8.210 nan 0.000 0.458 31 V N 5.253 124.786 119.914 -0.636 0.000 2.932 31 V HA 0.513 2.446 4.120 -3.644 0.000 0.307 31 V C -0.775 175.086 176.094 -0.388 0.000 1.147 31 V CA -0.189 61.745 62.300 -0.609 0.000 0.951 31 V CB 2.626 33.813 31.823 -1.059 0.000 1.031 31 V HN 0.753 nan 8.190 nan 0.000 0.426 32 T N 5.007 119.392 114.554 -0.283 0.000 2.807 32 T HA 0.758 2.922 4.350 -3.644 0.000 0.279 32 T C -0.307 174.267 174.700 -0.210 0.000 0.993 32 T CA 0.200 62.170 62.100 -0.216 0.000 0.970 32 T CB 1.075 69.858 68.868 -0.142 0.000 0.950 32 T HN 1.370 nan 8.240 nan 0.000 0.441 33 A N 4.086 126.751 122.820 -0.258 0.000 2.294 33 A HA 0.694 2.828 4.320 -3.644 0.000 0.316 33 A C 0.836 178.389 177.584 -0.052 0.000 1.359 33 A CA -0.422 51.422 52.037 -0.322 0.000 0.956 33 A CB -0.065 18.468 19.000 -0.780 0.000 1.155 33 A HN 1.046 nan 8.150 nan 0.000 0.544 34 G N 0.534 109.400 108.800 0.111 0.000 2.539 34 G HA2 0.464 2.238 3.960 -3.644 0.000 0.258 34 G HA3 0.464 2.238 3.960 -3.644 0.000 0.258 34 G C 1.076 176.078 174.900 0.170 0.000 1.202 34 G CA 0.080 45.244 45.100 0.106 0.000 0.851 34 G HN 1.219 nan 8.290 nan 0.000 0.556 35 A N 0.555 123.427 122.820 0.087 0.000 2.019 35 A HA -0.072 2.062 4.320 -3.644 0.000 0.219 35 A C 1.857 179.457 177.584 0.027 0.000 1.164 35 A CA 2.004 54.081 52.037 0.066 0.000 0.644 35 A CB -0.243 18.776 19.000 0.031 0.000 0.805 35 A HN 0.664 nan 8.150 nan 0.000 0.449 36 D N -1.853 118.560 120.400 0.021 0.000 2.336 36 D HA 0.241 2.695 4.640 -3.644 0.000 0.229 36 D C 1.125 177.387 176.300 -0.064 0.000 1.061 36 D CA 0.865 54.855 54.000 -0.016 0.000 0.875 36 D CB -0.689 40.111 40.800 -0.001 0.000 0.904 36 D HN 0.780 nan 8.370 nan 0.000 0.525 37 G N -0.586 108.145 108.800 -0.115 0.000 2.157 37 G HA2 -0.140 1.634 3.960 -3.644 0.000 0.248 37 G HA3 -0.140 1.634 3.960 -3.644 0.000 0.248 37 G C 0.423 175.316 174.900 -0.011 0.000 0.979 37 G CA 0.107 44.990 45.100 -0.362 0.000 0.650 37 G HN 0.825 nan 8.290 nan 0.000 0.529 38 A N 0.021 122.935 122.820 0.156 0.000 2.316 38 A HA 0.797 2.931 4.320 -3.644 0.000 0.284 38 A C 0.267 177.987 177.584 0.226 0.000 1.115 38 A CA -0.187 51.949 52.037 0.165 0.000 0.812 38 A CB 0.596 19.647 19.000 0.086 0.000 1.064 38 A HN 0.817 nan 8.150 nan 0.000 0.489 39 L N 1.863 123.181 121.223 0.159 0.000 2.322 39 L HA 0.589 2.743 4.340 -3.644 0.000 0.281 39 L C -0.303 176.576 176.870 0.014 0.000 1.014 39 L CA -0.276 54.590 54.840 0.045 0.000 0.815 39 L CB 2.087 44.183 42.059 0.062 0.000 1.247 39 L HN 0.745 nan 8.230 nan 0.000 0.421 40 T N 1.318 115.839 114.554 -0.055 0.000 2.912 40 T HA 0.832 2.996 4.350 -3.644 0.000 0.299 40 T C -0.029 174.606 174.700 -0.108 0.000 1.052 40 T CA -0.505 61.566 62.100 -0.049 0.000 0.996 40 T CB 2.325 71.172 68.868 -0.034 0.000 1.070 40 T HN 0.944 nan 8.240 nan 0.000 0.465 41 G N 1.267 110.019 108.800 -0.079 0.000 2.399 41 G HA2 0.572 2.346 3.960 -3.644 0.000 0.256 41 G HA3 0.572 2.346 3.960 -3.644 0.000 0.256 41 G C -1.110 173.767 174.900 -0.038 0.000 1.236 41 G CA -0.032 45.004 45.100 -0.107 0.000 0.914 41 G HN 1.087 nan 8.290 nan 0.000 0.482 42 T N -2.722 111.812 114.554 -0.034 0.000 2.903 42 T HA 0.701 2.865 4.350 -3.644 0.000 0.299 42 T C -1.717 173.063 174.700 0.133 0.000 1.093 42 T CA -0.617 61.516 62.100 0.054 0.000 1.002 42 T CB 2.488 71.370 68.868 0.023 0.000 1.127 42 T HN 1.083 nan 8.240 nan 0.000 0.488 43 Y N 0.324 120.681 120.300 0.095 0.000 2.391 43 Y HA 0.632 2.997 4.550 -3.642 0.000 0.341 43 Y C -0.400 175.669 175.900 0.283 0.000 0.965 43 Y CA -0.720 57.477 58.100 0.162 0.000 1.067 43 Y CB 1.935 40.453 38.460 0.097 0.000 1.199 43 Y HN 0.965 nan 8.280 nan 0.000 0.450 44 E N 3.494 123.753 120.200 0.099 0.000 2.256 44 E HA 0.385 2.548 4.350 -3.644 0.000 0.268 44 E C -1.099 175.641 176.600 0.233 0.000 0.877 44 E CA -0.543 56.000 56.400 0.239 0.000 0.757 44 E CB 1.789 31.555 29.700 0.110 0.000 1.183 44 E HN 0.646 nan 8.360 nan 0.000 0.418 53 R N 0.308 120.767 120.500 -0.069 0.000 2.407 53 R HA 0.524 2.678 4.340 -3.644 0.000 0.303 53 R C -0.911 175.222 176.300 -0.278 0.000 0.981 53 R CA -0.587 55.509 56.100 -0.007 0.000 0.905 53 R CB 1.092 31.397 30.300 0.008 0.000 1.099 53 R HN -0.112 nan 8.270 nan 0.000 0.459 54 Y N -0.035 120.354 120.300 0.150 0.000 2.512 54 Y HA 0.259 2.724 4.550 -3.474 0.000 0.348 54 Y C 0.201 176.116 175.900 0.025 0.000 0.990 54 Y CA -0.957 57.184 58.100 0.069 0.000 1.033 54 Y CB 1.649 40.094 38.460 -0.024 0.000 1.259 54 Y HN 0.171 nan 8.280 nan 0.000 0.461 55 V N 4.398 124.388 119.914 0.127 0.000 2.715 55 V HA 0.229 2.163 4.120 -3.644 0.000 0.299 55 V C -0.182 175.949 176.094 0.061 0.000 1.054 55 V CA -0.178 62.164 62.300 0.070 0.000 1.077 55 V CB 0.486 32.333 31.823 0.040 0.000 0.972 55 V HN 0.584 nan 8.190 nan 0.000 0.484 56 L N 2.879 124.142 121.223 0.067 0.000 2.354 56 L HA 1.020 3.174 4.340 -3.644 0.000 0.264 56 L C -0.445 176.475 176.870 0.083 0.000 1.008 56 L CA -0.218 54.680 54.840 0.097 0.000 0.819 56 L CB 2.330 44.477 42.059 0.147 0.000 1.339 56 L HN 0.556 nan 8.230 nan 0.000 0.420 57 T N 0.118 114.748 114.554 0.127 0.000 2.900 57 T HA 0.907 3.071 4.350 -3.644 0.000 0.303 57 T C -0.508 174.307 174.700 0.192 0.000 1.142 57 T CA 0.173 62.343 62.100 0.117 0.000 1.007 57 T CB 1.503 70.417 68.868 0.076 0.000 1.156 57 T HN 1.371 nan 8.240 nan 0.000 0.490 58 G N 2.512 111.423 108.800 0.185 0.000 2.570 58 G HA2 0.685 2.458 3.960 -3.644 0.000 0.310 58 G HA3 0.685 2.458 3.960 -3.644 0.000 0.310 58 G C -1.976 173.039 174.900 0.192 0.000 1.266 58 G CA -0.739 44.498 45.100 0.228 0.000 0.825 58 G HN 0.723 nan 8.290 nan 0.000 0.483 59 R N -1.070 119.560 120.500 0.217 0.000 2.740 59 R HA 0.607 2.761 4.340 -3.644 0.000 0.273 59 R C -1.660 174.805 176.300 0.275 0.000 0.998 59 R CA -0.639 55.576 56.100 0.192 0.000 0.900 59 R CB 1.698 32.056 30.300 0.097 0.000 1.223 59 R HN 0.883 nan 8.270 nan 0.000 0.466 60 Y N -2.148 118.186 120.300 0.056 0.000 2.588 60 Y HA 0.449 2.813 4.550 -3.644 0.000 0.343 60 Y C -0.764 175.158 175.900 0.038 0.000 1.065 60 Y CA -1.638 56.494 58.100 0.053 0.000 1.038 60 Y CB 1.026 39.506 38.460 0.032 0.000 1.297 60 Y HN 0.420 nan 8.280 nan 0.000 0.467 61 D N 1.425 121.804 120.400 -0.035 0.000 2.342 61 D HA 0.113 2.567 4.640 -3.644 0.000 0.260 61 D C 0.802 176.973 176.300 -0.214 0.000 1.278 61 D CA 0.602 54.532 54.000 -0.116 0.000 0.910 61 D CB 0.970 41.788 40.800 0.031 0.000 1.079 61 D HN 0.699 nan 8.370 nan 0.000 0.496 62 S N 2.376 117.826 115.700 -0.416 0.000 2.603 62 S HA 0.155 2.439 4.470 -3.644 0.000 0.220 62 S C 0.886 175.455 174.600 -0.052 0.000 0.967 62 S CA -0.015 58.009 58.200 -0.294 0.000 0.920 62 S CB 0.302 63.289 63.200 -0.356 0.000 0.773 62 S HN 0.441 nan 8.310 nan 0.000 0.529 63 A N 2.686 125.486 122.820 -0.035 0.000 3.258 63 A HA 0.576 2.710 4.320 -3.644 0.000 0.318 63 A C -2.506 175.097 177.584 0.032 0.000 0.990 63 A CA -1.365 50.678 52.037 0.009 0.000 0.885 63 A CB 0.308 19.304 19.000 -0.006 0.000 1.090 63 A HN 0.396 nan 8.150 nan 0.000 0.479 64 P HA 0.392 nan 4.420 nan 0.000 0.272 64 P C 0.342 177.683 177.300 0.067 0.000 1.240 64 P CA -0.004 63.144 63.100 0.081 0.000 0.791 64 P CB 0.840 32.618 31.700 0.129 0.000 0.978 65 A N 1.213 124.070 122.820 0.062 0.000 2.425 65 A HA 0.354 2.488 4.320 -3.644 0.000 0.242 65 A C 0.866 178.486 177.584 0.060 0.000 1.077 65 A CA 0.253 52.321 52.037 0.052 0.000 0.781 65 A CB -0.620 18.407 19.000 0.045 0.000 1.020 65 A HN 0.624 nan 8.150 nan 0.000 0.494 66 T N -1.137 113.447 114.554 0.050 0.000 3.327 66 T HA 0.360 2.524 4.350 -3.644 0.000 0.244 66 T C -0.352 174.373 174.700 0.041 0.000 1.074 66 T CA 0.136 62.266 62.100 0.050 0.000 1.156 66 T CB -0.192 68.705 68.868 0.047 0.000 1.087 66 T HN 0.659 nan 8.240 nan 0.000 0.575 67 D N -0.156 120.267 120.400 0.039 0.000 2.501 67 D HA 0.282 2.736 4.640 -3.644 0.000 0.224 67 D C 1.493 177.811 176.300 0.030 0.000 1.202 67 D CA -0.063 53.956 54.000 0.031 0.000 0.829 67 D CB -0.245 40.572 40.800 0.028 0.000 1.023 67 D HN 0.559 nan 8.370 nan 0.000 0.499 68 G N -0.120 108.700 108.800 0.034 0.000 2.195 68 G HA2 -0.258 1.516 3.960 -3.644 0.000 0.246 68 G HA3 -0.258 1.516 3.960 -3.644 0.000 0.246 68 G C 0.358 175.276 174.900 0.030 0.000 0.984 68 G CA 0.136 45.253 45.100 0.029 0.000 0.633 68 G HN 0.398 nan 8.290 nan 0.000 0.525 69 S N 0.710 116.434 115.700 0.039 0.000 2.585 69 S HA 0.568 2.852 4.470 -3.644 0.000 0.273 69 S C 1.134 175.768 174.600 0.057 0.000 1.339 69 S CA 0.153 58.379 58.200 0.044 0.000 1.028 69 S CB 1.325 64.554 63.200 0.048 0.000 0.906 69 S HN 1.219 nan 8.310 nan 0.000 0.528 70 G N 0.974 109.808 108.800 0.057 0.000 2.651 70 G HA2 0.385 2.159 3.960 -3.644 0.000 0.260 70 G HA3 0.385 2.159 3.960 -3.644 0.000 0.260 70 G C -0.592 174.389 174.900 0.134 0.000 1.216 70 G CA -0.456 44.691 45.100 0.078 0.000 0.913 70 G HN 0.581 nan 8.290 nan 0.000 0.535 71 T N 0.875 115.558 114.554 0.215 0.000 2.743 71 T HA 0.541 2.705 4.350 -3.644 0.000 0.292 71 T C 0.607 175.438 174.700 0.219 0.000 0.972 71 T CA -0.009 62.236 62.100 0.242 0.000 0.967 71 T CB 1.085 70.160 68.868 0.345 0.000 0.926 71 T HN 0.812 nan 8.240 nan 0.000 0.459 72 A N 4.893 127.813 122.820 0.167 0.000 2.462 72 A HA 0.705 2.839 4.320 -3.644 0.000 0.243 72 A C 0.130 177.828 177.584 0.190 0.000 1.076 72 A CA -0.427 51.700 52.037 0.150 0.000 0.773 72 A CB -0.008 19.054 19.000 0.104 0.000 1.010 72 A HN 0.913 nan 8.150 nan 0.000 0.493 73 L N -0.599 120.742 121.223 0.196 0.000 2.720 73 L HA 1.003 3.157 4.340 -3.644 0.000 0.261 73 L C -0.413 176.593 176.870 0.226 0.000 1.046 73 L CA -0.270 54.719 54.840 0.248 0.000 0.886 73 L CB 1.454 43.691 42.059 0.297 0.000 1.493 73 L HN 1.171 nan 8.230 nan 0.000 0.407 74 G N -0.103 108.861 108.800 0.272 0.000 2.673 74 G HA2 0.678 2.452 3.960 -3.644 0.000 0.292 74 G HA3 0.678 2.452 3.960 -3.644 0.000 0.292 74 G C -2.461 172.658 174.900 0.366 0.000 1.450 74 G CA -0.218 45.007 45.100 0.207 0.000 0.837 74 G HN 1.242 nan 8.290 nan 0.000 0.505 75 W N -0.491 120.866 121.300 0.094 0.000 3.074 75 W HA 0.797 3.254 4.660 -3.672 0.000 0.332 75 W C -1.106 175.500 176.519 0.144 0.000 1.253 75 W CA -1.246 56.144 57.345 0.074 0.000 1.180 75 W CB 1.089 30.550 29.460 0.002 0.000 1.445 75 W HN 0.596 nan 8.180 nan 0.000 0.573 76 T N 1.862 116.576 114.554 0.265 0.000 2.863 76 T HA 0.603 2.767 4.350 -3.644 0.000 0.285 76 T C -1.374 173.411 174.700 0.142 0.000 1.009 76 T CA -0.623 61.552 62.100 0.126 0.000 0.989 76 T CB 1.798 70.694 68.868 0.046 0.000 1.004 76 T HN 0.426 nan 8.240 nan 0.000 0.455 77 V N 2.328 122.235 119.914 -0.012 0.000 2.444 77 V HA 0.714 2.648 4.120 -3.644 0.000 0.294 77 V C 0.077 175.850 176.094 -0.535 0.000 1.022 77 V CA -0.984 61.114 62.300 -0.337 0.000 0.850 77 V CB 1.470 32.840 31.823 -0.755 0.000 0.992 77 V HN 1.103 nan 8.190 nan 0.000 0.426 78 A N 4.158 126.771 122.820 -0.344 0.000 2.289 78 A HA 0.502 2.635 4.320 -3.644 0.000 0.298 78 A C -0.386 177.025 177.584 -0.289 0.000 1.208 78 A CA -0.397 51.492 52.037 -0.246 0.000 0.845 78 A CB 0.113 19.076 19.000 -0.061 0.000 1.125 78 A HN 0.950 nan 8.150 nan 0.000 0.517 79 W N 2.684 123.923 121.300 -0.103 0.000 2.564 79 W HA 0.251 4.790 4.660 -0.203 0.000 0.447 79 W C 0.867 177.386 176.519 -0.001 0.000 0.701 79 W CA 0.070 57.242 57.345 -0.287 0.000 2.223 79 W CB 0.136 29.370 29.460 -0.375 0.000 0.990 79 W HN 0.562 nan 8.180 nan 0.000 0.698 80 K N 2.507 123.094 120.400 0.312 0.000 2.345 80 K HA 0.212 2.346 4.320 -3.644 0.000 0.255 80 K C -0.222 176.584 176.600 0.343 0.000 0.934 80 K CA -0.467 56.001 56.287 0.303 0.000 0.801 80 K CB 0.836 33.418 32.500 0.135 0.000 1.137 80 K HN 0.140 nan 8.250 nan 0.000 0.424 81 N N 1.648 120.481 118.700 0.221 0.000 3.294 81 N HA 0.144 2.697 4.740 -3.644 0.000 0.355 81 N C 0.050 175.506 175.510 -0.089 0.000 1.497 81 N CA -0.612 52.429 53.050 -0.016 0.000 0.707 81 N CB -0.036 38.294 38.487 -0.261 0.000 1.732 81 N HN 0.558 nan 8.380 nan 0.000 0.640 82 N N -1.812 116.715 118.700 -0.287 0.000 2.459 82 N HA -0.009 2.545 4.740 -3.644 0.000 0.181 82 N C 0.155 175.342 175.510 -0.538 0.000 1.046 82 N CA 0.851 53.603 53.050 -0.497 0.000 0.904 82 N CB -0.086 37.956 38.487 -0.743 0.000 0.964 82 N HN 0.407 nan 8.380 nan 0.000 0.444 83 Y N -0.435 119.857 120.300 -0.014 0.000 2.535 83 Y HA 0.346 2.705 4.550 -3.652 0.000 0.266 83 Y C 0.591 176.507 175.900 0.028 0.000 1.088 83 Y CA -0.162 57.940 58.100 0.002 0.000 1.285 83 Y CB 0.582 39.035 38.460 -0.012 0.000 1.166 83 Y HN -0.192 nan 8.280 nan 0.000 0.525 84 R N 0.597 121.213 120.500 0.195 0.000 2.774 84 R HA 0.424 2.578 4.340 -3.644 0.000 0.272 84 R C -1.717 174.680 176.300 0.162 0.000 1.000 84 R CA -0.929 55.279 56.100 0.180 0.000 0.906 84 R CB 1.549 31.999 30.300 0.251 0.000 1.227 84 R HN -0.018 nan 8.270 nan 0.000 0.468 85 N N -0.096 118.634 118.700 0.051 0.000 2.616 85 N HA 0.281 2.834 4.740 -3.644 0.000 0.281 85 N C -0.760 174.591 175.510 -0.266 0.000 1.145 85 N CA -0.145 52.853 53.050 -0.086 0.000 0.919 85 N CB 1.872 40.227 38.487 -0.219 0.000 1.509 85 N HN 0.631 nan 8.380 nan 0.000 0.537 86 A N 2.074 124.824 122.820 -0.116 0.000 2.251 86 A HA 0.144 2.278 4.320 -3.644 0.000 0.209 86 A C 0.011 177.568 177.584 -0.045 0.000 1.187 86 A CA 0.227 52.202 52.037 -0.103 0.000 0.823 86 A CB -0.521 18.422 19.000 -0.094 0.000 0.846 86 A HN 0.787 nan 8.150 nan 0.000 0.486 87 H N 0.382 119.500 119.070 0.080 0.000 2.672 87 H HA -0.143 2.231 4.556 -3.637 0.000 0.325 87 H C 0.103 175.460 175.328 0.049 0.000 1.158 87 H CA 0.891 56.973 56.048 0.056 0.000 1.134 87 H CB -2.065 27.715 29.762 0.029 0.000 1.553 87 H HN 0.862 nan 8.280 nan 0.000 0.419 88 S N -1.648 114.154 115.700 0.170 0.000 2.611 88 S HA 0.894 3.178 4.470 -3.644 0.000 0.268 88 S C -0.936 173.801 174.600 0.229 0.000 1.156 88 S CA -0.485 57.809 58.200 0.156 0.000 0.817 88 S CB 2.869 66.125 63.200 0.094 0.000 1.122 88 S HN 1.050 nan 8.310 nan 0.000 0.466 89 A N 0.781 123.701 122.820 0.168 0.000 2.488 89 A HA 0.806 2.940 4.320 -3.644 0.000 0.298 89 A C -0.614 176.977 177.584 0.013 0.000 1.044 89 A CA -0.687 51.383 52.037 0.055 0.000 0.693 89 A CB 1.649 20.637 19.000 -0.021 0.000 1.272 89 A HN 0.877 nan 8.150 nan 0.000 0.402 90 T N 2.208 116.708 114.554 -0.090 0.000 2.823 90 T HA 0.676 2.840 4.350 -3.644 0.000 0.279 90 T C 0.128 174.569 174.700 -0.432 0.000 0.998 90 T CA -0.067 61.816 62.100 -0.361 0.000 0.994 90 T CB 1.294 69.725 68.868 -0.728 0.000 0.960 90 T HN 0.994 nan 8.240 nan 0.000 0.448 91 T N 0.439 114.749 114.554 -0.406 0.000 2.797 91 T HA 0.563 2.727 4.350 -3.644 0.000 0.279 91 T C -0.812 173.623 174.700 -0.440 0.000 0.991 91 T CA -0.892 61.022 62.100 -0.310 0.000 0.979 91 T CB 0.983 69.760 68.868 -0.152 0.000 0.943 91 T HN 0.553 nan 8.240 nan 0.000 0.444 92 W N 1.982 122.888 121.300 -0.658 0.000 2.429 92 W HA 0.554 2.959 4.660 -3.758 0.000 0.314 92 W C 0.145 176.334 176.519 -0.549 0.000 1.062 92 W CA -0.868 56.053 57.345 -0.708 0.000 1.211 92 W CB 2.062 30.590 29.460 -1.554 0.000 1.305 92 W HN 0.682 nan 8.180 nan 0.000 0.476 93 S N 2.061 117.720 115.700 -0.068 0.000 2.519 93 S HA 0.867 3.151 4.470 -3.644 0.000 0.309 93 S C -0.085 174.545 174.600 0.050 0.000 1.100 93 S CA -0.073 58.120 58.200 -0.011 0.000 1.059 93 S CB 1.296 64.490 63.200 -0.011 0.000 1.008 93 S HN 0.738 nan 8.310 nan 0.000 0.478 94 G N 2.701 111.556 108.800 0.092 0.000 2.500 94 G HA2 0.553 2.327 3.960 -3.644 0.000 0.299 94 G HA3 0.553 2.327 3.960 -3.644 0.000 0.299 94 G C -2.133 172.853 174.900 0.144 0.000 1.242 94 G CA -0.696 44.481 45.100 0.127 0.000 0.859 94 G HN 0.856 nan 8.290 nan 0.000 0.481 95 Q N -1.191 118.701 119.800 0.153 0.000 2.340 95 Q HA 0.583 2.737 4.340 -3.644 0.000 0.276 95 Q C -1.894 174.206 176.000 0.167 0.000 1.048 95 Q CA -1.046 54.853 55.803 0.159 0.000 0.832 95 Q CB 2.595 31.404 28.738 0.118 0.000 1.373 95 Q HN 0.736 nan 8.270 nan 0.000 0.409 96 Y N 2.040 122.373 120.300 0.056 0.000 2.335 96 Y HA 0.495 2.857 4.550 -3.646 0.000 0.331 96 Y C -1.321 174.623 175.900 0.074 0.000 1.094 96 Y CA -0.357 57.757 58.100 0.024 0.000 1.253 96 Y CB 1.171 39.626 38.460 -0.007 0.000 1.203 96 Y HN 0.498 nan 8.280 nan 0.000 0.508 97 V N 7.583 127.151 119.914 -0.576 0.000 2.376 97 V HA 0.516 2.450 4.120 -3.644 0.000 0.287 97 V C 0.626 176.306 176.094 -0.690 0.000 1.015 97 V CA -0.403 61.626 62.300 -0.452 0.000 0.834 97 V CB 0.822 32.555 31.823 -0.150 0.000 1.001 97 V HN 1.074 nan 8.190 nan 0.000 0.428 98 G N 2.532 110.972 108.800 -0.599 0.000 2.563 98 G HA2 0.744 2.517 3.960 -3.644 0.000 0.283 98 G HA3 0.744 2.517 3.960 -3.644 0.000 0.283 98 G C 0.310 175.167 174.900 -0.071 0.000 1.309 98 G CA 0.254 45.164 45.100 -0.316 0.000 1.022 98 G HN 1.555 nan 8.290 nan 0.000 0.501 99 G N -2.091 106.731 108.800 0.036 0.000 2.409 99 G HA2 0.377 2.150 3.960 -3.644 0.000 0.421 99 G HA3 0.377 2.150 3.960 -3.644 0.000 0.421 99 G C 0.988 175.918 174.900 0.050 0.000 1.259 99 G CA 0.562 45.686 45.100 0.040 0.000 1.011 99 G HN 1.670 nan 8.290 nan 0.000 0.497 100 A N -0.486 122.357 122.820 0.038 0.000 1.969 100 A HA 0.307 2.441 4.320 -3.644 0.000 0.218 100 A C 1.396 179.004 177.584 0.040 0.000 1.169 100 A CA 2.444 54.501 52.037 0.034 0.000 0.635 100 A CB -0.176 18.840 19.000 0.026 0.000 0.810 100 A HN 0.944 nan 8.150 nan 0.000 0.445 101 E N -0.045 120.184 120.200 0.047 0.000 2.969 101 E HA 0.536 2.699 4.350 -3.644 0.000 0.213 101 E C -0.266 176.390 176.600 0.093 0.000 1.107 101 E CA -0.351 56.089 56.400 0.066 0.000 1.007 101 E CB 0.330 30.066 29.700 0.059 0.000 1.326 101 E HN 0.487 nan 8.360 nan 0.000 0.432 102 A N 3.075 125.969 122.820 0.123 0.000 2.483 102 A HA 0.371 2.504 4.320 -3.644 0.000 0.238 102 A C 0.016 177.812 177.584 0.353 0.000 1.070 102 A CA 0.110 52.258 52.037 0.186 0.000 0.770 102 A CB 0.438 19.625 19.000 0.312 0.000 1.008 102 A HN 0.513 nan 8.150 nan 0.000 0.497 103 R N 0.676 121.340 120.500 0.273 0.000 2.740 103 R HA 0.550 2.704 4.340 -3.644 0.000 0.273 103 R C -1.567 174.812 176.300 0.132 0.000 0.998 103 R CA -0.644 55.650 56.100 0.322 0.000 0.900 103 R CB 1.863 32.279 30.300 0.193 0.000 1.223 103 R HN 0.679 nan 8.270 nan 0.000 0.466 104 I N 2.295 122.931 120.570 0.110 0.000 2.382 104 I HA 0.262 2.246 4.170 -3.644 0.000 0.285 104 I C -0.575 175.717 176.117 0.291 0.000 1.007 104 I CA -0.809 60.542 61.300 0.084 0.000 1.142 104 I CB 1.542 39.444 38.000 -0.162 0.000 1.289 104 I HN 0.214 nan 8.210 nan 0.000 0.453 105 N N 5.092 123.927 118.700 0.224 0.000 2.422 105 N HA 0.413 2.966 4.740 -3.644 0.000 0.266 105 N C -0.310 175.348 175.510 0.246 0.000 1.007 105 N CA -0.218 52.971 53.050 0.231 0.000 0.941 105 N CB 1.987 40.561 38.487 0.145 0.000 1.115 105 N HN 0.642 nan 8.380 nan 0.000 0.492 106 T N -0.935 113.808 114.554 0.315 0.000 2.916 106 T HA 0.535 2.699 4.350 -3.644 0.000 0.292 106 T C -0.468 174.377 174.700 0.242 0.000 1.055 106 T CA -0.860 61.423 62.100 0.304 0.000 1.009 106 T CB 2.058 71.213 68.868 0.478 0.000 1.118 106 T HN 0.286 nan 8.240 nan 0.000 0.497 107 Q N 0.900 120.778 119.800 0.130 0.000 2.348 107 Q HA 0.616 2.770 4.340 -3.644 0.000 0.271 107 Q C -1.078 174.905 176.000 -0.028 0.000 1.067 107 Q CA -1.027 54.769 55.803 -0.012 0.000 0.839 107 Q CB 2.445 31.139 28.738 -0.073 0.000 1.354 107 Q HN 0.847 nan 8.270 nan 0.000 0.447 108 W N 1.396 122.580 121.300 -0.193 0.000 3.031 108 W HA 0.731 3.311 4.660 -3.466 0.000 0.337 108 W C -2.126 174.193 176.519 -0.333 0.000 1.187 108 W CA -1.033 56.052 57.345 -0.433 0.000 1.166 108 W CB 0.753 29.669 29.460 -0.906 0.000 1.437 108 W HN 0.431 nan 8.180 nan 0.000 0.551 109 L N 3.640 124.889 121.223 0.044 0.000 2.376 109 L HA 0.389 2.543 4.340 -3.644 0.000 0.275 109 L C -0.966 175.928 176.870 0.041 0.000 0.987 109 L CA -0.972 53.892 54.840 0.041 0.000 0.828 109 L CB 1.907 43.936 42.059 -0.050 0.000 1.249 109 L HN 0.287 nan 8.230 nan 0.000 0.409 110 L N 3.379 124.679 121.223 0.128 0.000 2.295 110 L HA 0.532 2.686 4.340 -3.644 0.000 0.281 110 L C -0.365 176.504 176.870 -0.003 0.000 1.018 110 L CA 0.247 55.090 54.840 0.004 0.000 0.841 110 L CB 1.438 43.467 42.059 -0.050 0.000 1.218 110 L HN 0.450 nan 8.230 nan 0.000 0.424 111 T N 3.184 117.729 114.554 -0.015 0.000 2.767 111 T HA 0.486 2.650 4.350 -3.644 0.000 0.284 111 T C 0.107 174.804 174.700 -0.006 0.000 0.973 111 T CA -0.312 61.776 62.100 -0.019 0.000 0.996 111 T CB 0.902 69.759 68.868 -0.019 0.000 0.927 111 T HN 0.648 nan 8.240 nan 0.000 0.456 112 S N 1.865 117.551 115.700 -0.024 0.000 2.554 112 S HA 0.562 2.845 4.470 -3.644 0.000 0.278 112 S C 0.915 175.511 174.600 -0.007 0.000 1.242 112 S CA -0.893 57.301 58.200 -0.008 0.000 1.051 112 S CB 1.144 64.322 63.200 -0.036 0.000 0.986 112 S HN 0.895 nan 8.310 nan 0.000 0.502 113 G N 2.227 111.040 108.800 0.021 0.000 2.343 113 G HA2 0.424 2.198 3.960 -3.644 0.000 0.254 113 G HA3 0.424 2.198 3.960 -3.644 0.000 0.254 113 G C 0.161 175.044 174.900 -0.027 0.000 1.277 113 G CA -0.211 44.888 45.100 -0.001 0.000 0.909 113 G HN 0.704 nan 8.290 nan 0.000 0.502 114 T N -0.856 113.675 114.554 -0.038 0.000 2.887 114 T HA 0.727 2.891 4.350 -3.644 0.000 0.292 114 T C 0.570 175.249 174.700 -0.035 0.000 1.087 114 T CA -0.183 61.889 62.100 -0.048 0.000 1.009 114 T CB 1.448 70.273 68.868 -0.072 0.000 1.203 114 T HN 0.777 nan 8.240 nan 0.000 0.518 115 T N -0.719 113.818 114.554 -0.028 0.000 2.748 115 T HA 0.270 2.433 4.350 -3.644 0.000 0.304 115 T C 1.106 175.807 174.700 0.002 0.000 1.041 115 T CA -0.380 61.713 62.100 -0.011 0.000 1.033 115 T CB 0.257 69.124 68.868 -0.002 0.000 0.995 115 T HN 0.723 nan 8.240 nan 0.000 0.536 116 E N 0.676 120.885 120.200 0.015 0.000 2.110 116 E HA -0.102 2.062 4.350 -3.644 0.000 0.193 116 E C 2.454 179.092 176.600 0.065 0.000 0.988 116 E CA 1.050 57.470 56.400 0.032 0.000 0.804 116 E CB -0.398 29.319 29.700 0.029 0.000 0.745 116 E HN 0.806 nan 8.360 nan 0.000 0.458 117 A N 1.540 124.401 122.820 0.067 0.000 2.019 117 A HA -0.137 1.997 4.320 -3.644 0.000 0.219 117 A C 1.630 179.323 177.584 0.182 0.000 1.164 117 A CA 1.147 53.251 52.037 0.113 0.000 0.644 117 A CB -0.094 18.957 19.000 0.084 0.000 0.805 117 A HN 0.110 nan 8.150 nan 0.000 0.449 118 N N -0.563 118.184 118.700 0.079 0.000 2.236 118 N HA 0.234 2.788 4.740 -3.644 0.000 0.196 118 N C 1.378 176.785 175.510 -0.171 0.000 1.114 118 N CA 0.758 53.783 53.050 -0.042 0.000 0.859 118 N CB 0.163 38.600 38.487 -0.083 0.000 0.982 118 N HN 0.417 nan 8.380 nan 0.000 0.493 119 A N 1.254 124.060 122.820 -0.025 0.000 2.019 119 A HA -0.122 2.012 4.320 -3.644 0.000 0.219 119 A C 1.927 179.484 177.584 -0.046 0.000 1.164 119 A CA 0.783 52.798 52.037 -0.037 0.000 0.644 119 A CB -0.909 18.107 19.000 0.027 0.000 0.805 119 A HN 0.630 nan 8.150 nan 0.000 0.449 120 W N 1.388 122.684 121.300 -0.007 0.000 2.392 120 W HA -0.133 2.347 4.660 -3.632 0.000 0.279 120 W C 0.871 177.385 176.519 -0.009 0.000 1.225 120 W CA 1.283 58.623 57.345 -0.009 0.000 1.233 120 W CB -0.479 28.976 29.460 -0.009 0.000 1.122 120 W HN 0.492 nan 8.180 nan 0.000 0.561 121 K N 1.489 121.216 120.400 -1.123 0.000 2.681 121 K HA 0.247 2.380 4.320 -3.644 0.000 0.211 121 K C 1.330 177.635 176.600 -0.490 0.000 1.075 121 K CA 0.594 56.261 56.287 -1.034 0.000 1.141 121 K CB -0.047 31.464 32.500 -1.648 0.000 0.896 121 K HN -0.021 nan 8.250 nan 0.000 0.470 122 S N -0.281 115.238 115.700 -0.302 0.000 2.461 122 S HA -0.031 2.253 4.470 -3.644 0.000 0.228 122 S C 0.472 175.001 174.600 -0.120 0.000 1.005 122 S CA 0.184 58.279 58.200 -0.175 0.000 0.942 122 S CB -0.213 62.922 63.200 -0.108 0.000 0.776 122 S HN 0.245 nan 8.310 nan 0.000 0.514 123 T N 2.451 116.939 114.554 -0.110 0.000 2.847 123 T HA 0.584 2.748 4.350 -3.644 0.000 0.291 123 T C -0.632 174.038 174.700 -0.048 0.000 0.998 123 T CA -0.609 61.455 62.100 -0.060 0.000 0.967 123 T CB 1.455 70.296 68.868 -0.045 0.000 0.954 123 T HN 0.176 nan 8.240 nan 0.000 0.441 124 L N 2.810 124.033 121.223 0.001 0.000 2.379 124 L HA 0.787 2.941 4.340 -3.644 0.000 0.269 124 L C -0.056 176.811 176.870 -0.005 0.000 1.084 124 L CA -0.951 53.911 54.840 0.036 0.000 0.802 124 L CB 1.435 43.588 42.059 0.158 0.000 1.175 124 L HN 0.337 nan 8.230 nan 0.000 0.448 125 V N 1.433 121.209 119.914 -0.231 0.000 2.735 125 V HA 0.981 2.915 4.120 -3.644 0.000 0.310 125 V C -0.164 175.292 176.094 -1.063 0.000 1.061 125 V CA 0.164 62.135 62.300 -0.549 0.000 0.913 125 V CB 1.763 33.397 31.823 -0.314 0.000 1.005 125 V HN 0.866 nan 8.190 nan 0.000 0.428 126 G N 3.921 111.611 108.800 -1.851 0.000 2.634 126 G HA2 0.683 2.457 3.960 -3.644 0.000 0.309 126 G HA3 0.683 2.457 3.960 -3.644 0.000 0.309 126 G C -1.624 172.506 174.900 -1.283 0.000 1.299 126 G CA -0.222 43.880 45.100 -1.664 0.000 0.798 126 G HN 1.508 nan 8.290 nan 0.000 0.490 127 H N -1.305 117.388 119.070 -0.629 0.000 2.947 127 H HA 0.735 3.110 4.556 -3.634 0.000 0.354 127 H C -2.018 173.428 175.328 0.198 0.000 1.085 127 H CA -0.962 54.986 56.048 -0.167 0.000 1.253 127 H CB 2.364 32.060 29.762 -0.111 0.000 1.757 127 H HN 0.276 nan 8.280 nan 0.000 0.523 128 D N 2.249 122.895 120.400 0.411 0.000 2.498 128 D HA 0.361 2.815 4.640 -3.644 0.000 0.247 128 D C -0.523 175.885 176.300 0.180 0.000 1.070 128 D CA -0.514 53.651 54.000 0.274 0.000 0.842 128 D CB 2.338 43.343 40.800 0.340 0.000 1.361 128 D HN 0.610 nan 8.370 nan 0.000 0.484 129 T N 1.848 116.418 114.554 0.027 0.000 2.779 129 T HA 0.480 2.644 4.350 -3.644 0.000 0.280 129 T C -0.429 174.247 174.700 -0.041 0.000 0.987 129 T CA -0.419 61.739 62.100 0.098 0.000 0.966 129 T CB 0.260 69.211 68.868 0.139 0.000 0.933 129 T HN 0.057 nan 8.240 nan 0.000 0.442 130 F N 2.344 122.461 119.950 0.279 0.000 2.443 130 F HA 0.604 2.929 4.527 -3.670 0.000 0.335 130 F C 1.125 177.236 175.800 0.518 0.000 1.104 130 F CA -0.738 57.487 58.000 0.375 0.000 1.013 130 F CB 1.798 40.992 39.000 0.323 0.000 1.136 130 F HN 0.504 nan 8.300 nan 0.000 0.470 131 T N -1.548 113.452 114.554 0.744 0.000 2.916 131 T HA 0.407 2.571 4.350 -3.644 0.000 0.292 131 T C 0.360 175.337 174.700 0.462 0.000 1.064 131 T CA -1.061 61.403 62.100 0.607 0.000 1.011 131 T CB 2.097 71.169 68.868 0.341 0.000 1.152 131 T HN 0.575 nan 8.240 nan 0.000 0.510 132 K N 0.099 120.543 120.400 0.074 0.000 2.432 132 K HA 0.236 2.370 4.320 -3.644 0.000 0.196 132 K C 0.478 177.137 176.600 0.098 0.000 1.038 132 K CA 0.298 56.454 56.287 -0.218 0.000 0.986 132 K CB 0.029 32.275 32.500 -0.423 0.000 0.782 132 K HN 0.417 nan 8.250 nan 0.000 0.485 133 V N 0.000 119.998 119.914 0.140 0.000 2.409 133 V HA 0.000 1.934 4.120 -3.644 0.000 0.244 133 V CA 0.000 62.323 62.300 0.039 0.000 1.235 133 V CB 0.000 31.826 31.823 0.004 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556