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 3k80_1_C DATA FIRST_RESID 21 DATA SEQUENCE SVNSVTLVGV VHDIQSGFVY EDAVTQFTLT TTSIDTTHXX XEVVVEKDHH DATA SEQUENCE TIRCFGELFS AEVKQKVKEG NVVCVNGRLR LSPQXXXXXX XHFYFPYIQV DATA SEQUENCE QPPHGQVAVI HGD 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.588 174.600 -0.020 0.000 1.055 21 S CA 0.000 58.190 58.200 -0.018 0.000 1.107 21 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 22 V N -0.779 119.123 119.914 -0.021 0.000 3.234 22 V HA 0.928 5.048 4.120 0.000 0.000 0.317 22 V C 0.112 176.189 176.094 -0.028 0.000 1.081 22 V CA -1.054 61.232 62.300 -0.024 0.000 1.037 22 V CB 1.751 33.560 31.823 -0.022 0.000 1.148 22 V HN 0.603 nan 8.190 nan 0.000 0.453 23 N N 0.641 119.322 118.700 -0.031 0.000 2.653 23 N HA 0.298 5.038 4.740 0.000 0.000 0.261 23 N C -1.407 174.080 175.510 -0.039 0.000 1.216 23 N CA 0.109 53.136 53.050 -0.039 0.000 0.784 23 N CB 1.602 40.061 38.487 -0.045 0.000 1.327 23 N HN 0.925 nan 8.380 nan 0.000 0.539 24 S N 1.709 117.387 115.700 -0.037 0.000 2.513 24 S HA 0.802 5.272 4.470 0.000 0.000 0.299 24 S C -1.286 173.288 174.600 -0.042 0.000 1.087 24 S CA -0.330 57.849 58.200 -0.035 0.000 1.012 24 S CB 1.268 64.451 63.200 -0.028 0.000 1.044 24 S HN 0.138 nan 8.310 nan 0.000 0.485 25 V N 3.484 123.371 119.914 -0.045 0.000 2.686 25 V HA 0.581 4.701 4.120 0.000 0.000 0.306 25 V C -0.781 175.281 176.094 -0.053 0.000 1.065 25 V CA -0.462 61.801 62.300 -0.061 0.000 0.894 25 V CB 2.365 34.141 31.823 -0.080 0.000 1.004 25 V HN 0.980 nan 8.190 nan 0.000 0.424 26 T N 6.769 121.288 114.554 -0.058 0.000 2.847 26 T HA 0.686 5.037 4.350 0.000 0.000 0.291 26 T C -0.788 173.877 174.700 -0.058 0.000 0.998 26 T CA -0.286 61.788 62.100 -0.043 0.000 0.967 26 T CB 0.811 69.662 68.868 -0.027 0.000 0.954 26 T HN 0.354 nan 8.240 nan 0.000 0.441 27 L N 3.151 124.343 121.223 -0.052 0.000 2.386 27 L HA 0.792 5.132 4.340 0.000 0.000 0.271 27 L C -0.839 176.030 176.870 -0.002 0.000 0.993 27 L CA -1.216 53.589 54.840 -0.059 0.000 0.819 27 L CB 2.241 44.221 42.059 -0.133 0.000 1.294 27 L HN 0.321 nan 8.230 nan 0.000 0.414 28 V N 1.771 121.691 119.914 0.010 0.000 2.444 28 V HA 0.949 5.069 4.120 0.000 0.000 0.294 28 V C 0.240 176.356 176.094 0.036 0.000 1.022 28 V CA -0.200 62.113 62.300 0.021 0.000 0.850 28 V CB 1.263 33.091 31.823 0.009 0.000 0.992 28 V HN 0.999 nan 8.190 nan 0.000 0.426 29 G N 3.190 112.014 108.800 0.041 0.000 2.500 29 G HA2 0.588 4.549 3.960 0.000 0.000 0.299 29 G HA3 0.588 4.549 3.960 0.000 0.000 0.299 29 G C -1.801 173.109 174.900 0.018 0.000 1.242 29 G CA -0.382 44.747 45.100 0.048 0.000 0.859 29 G HN 0.528 nan 8.290 nan 0.000 0.481 30 V N 0.023 119.942 119.914 0.008 0.000 2.628 30 V HA 0.623 4.743 4.120 0.000 0.000 0.306 30 V C 0.007 175.970 176.094 -0.219 0.000 1.045 30 V CA -0.759 61.476 62.300 -0.109 0.000 0.905 30 V CB 1.672 33.434 31.823 -0.101 0.000 0.997 30 V HN 0.592 nan 8.190 nan 0.000 0.436 31 V N 4.808 124.516 119.914 -0.344 0.000 2.498 31 V HA 0.485 4.606 4.120 0.000 0.000 0.279 31 V C -0.273 175.485 176.094 -0.560 0.000 1.048 31 V CA -0.209 61.891 62.300 -0.332 0.000 0.967 31 V CB 0.824 32.388 31.823 -0.431 0.000 0.988 31 V HN 0.875 nan 8.190 nan 0.000 0.473 32 H N 2.331 121.461 119.070 0.100 0.000 2.980 32 H HA 0.348 4.904 4.556 0.001 0.000 0.367 32 H C -0.759 174.629 175.328 0.101 0.000 1.206 32 H CA -0.913 55.178 56.048 0.072 0.000 1.126 32 H CB 1.738 31.545 29.762 0.074 0.000 1.838 32 H HN 0.673 nan 8.280 nan 0.000 0.552 33 D N 0.962 121.474 120.400 0.186 0.000 2.990 33 D HA -0.151 4.489 4.640 0.000 0.000 0.245 33 D C -0.751 175.624 176.300 0.126 0.000 1.120 33 D CA 0.426 54.502 54.000 0.126 0.000 0.838 33 D CB -1.411 39.459 40.800 0.117 0.000 1.000 33 D HN 0.289 nan 8.370 nan 0.000 0.420 34 I N 1.029 121.648 120.570 0.081 0.000 2.395 34 I HA 0.290 4.460 4.170 0.000 0.000 0.289 34 I C 0.618 176.754 176.117 0.031 0.000 1.023 34 I CA 0.374 61.715 61.300 0.070 0.000 1.350 34 I CB 1.059 39.054 38.000 -0.009 0.000 1.409 34 I HN 0.060 nan 8.210 nan 0.000 0.507 35 Q N 3.944 123.755 119.800 0.019 0.000 2.268 35 Q HA 0.505 4.845 4.340 0.000 0.000 0.266 35 Q C -1.166 174.800 176.000 -0.056 0.000 1.006 35 Q CA -0.573 55.220 55.803 -0.016 0.000 0.824 35 Q CB 2.254 30.986 28.738 -0.011 0.000 1.306 35 Q HN 0.639 nan 8.270 nan 0.000 0.424 36 S N 0.505 116.163 115.700 -0.071 0.000 2.616 36 S HA 0.938 5.408 4.470 0.000 0.000 0.277 36 S C -0.017 174.513 174.600 -0.117 0.000 1.234 36 S CA -0.030 58.094 58.200 -0.126 0.000 1.028 36 S CB 1.467 64.592 63.200 -0.124 0.000 0.988 36 S HN 0.801 nan 8.310 nan 0.000 0.522 37 G N 0.615 109.288 108.800 -0.212 0.000 2.364 37 G HA2 0.545 4.506 3.960 0.000 0.000 0.286 37 G HA3 0.545 4.506 3.960 0.000 0.000 0.286 37 G C -1.903 172.789 174.900 -0.346 0.000 1.241 37 G CA -0.671 44.359 45.100 -0.116 0.000 0.887 37 G HN 0.489 nan 8.290 nan 0.000 0.484 38 F N -1.754 118.179 119.950 -0.027 0.000 2.679 38 F HA 0.856 5.383 4.527 0.000 0.000 0.341 38 F C 1.206 177.000 175.800 -0.010 0.000 1.095 38 F CA 0.228 58.221 58.000 -0.012 0.000 1.004 38 F CB 1.531 40.534 39.000 0.005 0.000 1.388 38 F HN 0.673 nan 8.300 nan 0.000 0.505 39 V N -0.907 119.148 119.914 0.236 0.000 4.478 39 V HA 0.279 4.399 4.120 0.000 0.000 0.161 39 V C -0.024 176.152 176.094 0.137 0.000 1.207 39 V CA 0.639 63.023 62.300 0.141 0.000 1.271 39 V CB -0.622 31.272 31.823 0.118 0.000 1.593 39 V HN 0.689 nan 8.190 nan 0.000 0.573 40 Y N 0.281 120.671 120.300 0.149 0.000 2.781 40 Y HA 0.642 5.192 4.550 0.000 0.000 0.326 40 Y C 1.072 177.042 175.900 0.117 0.000 1.019 40 Y CA 0.883 59.048 58.100 0.108 0.000 1.372 40 Y CB -0.470 38.041 38.460 0.085 0.000 1.260 40 Y HN 2.104 nan 8.280 nan 0.000 0.546 41 E N 0.138 120.428 120.200 0.151 0.000 2.468 41 E HA -0.122 4.228 4.350 0.000 0.000 0.264 41 E C -0.865 175.898 176.600 0.271 0.000 1.069 41 E CA 0.940 57.428 56.400 0.148 0.000 0.768 41 E CB -2.510 27.221 29.700 0.051 0.000 1.332 41 E HN 0.831 nan 8.360 nan 0.000 0.398 42 D N -1.184 119.455 120.400 0.397 0.000 2.936 42 D HA 0.663 5.303 4.640 0.000 0.000 0.238 42 D C 0.471 176.880 176.300 0.182 0.000 1.248 42 D CA 0.340 54.529 54.000 0.316 0.000 0.903 42 D CB 1.559 42.524 40.800 0.275 0.000 1.544 42 D HN 1.080 nan 8.370 nan 0.000 0.543 43 A N 1.431 124.236 122.820 -0.026 0.000 2.531 43 A HA 0.425 4.745 4.320 0.000 0.000 0.236 43 A C -0.068 177.315 177.584 -0.336 0.000 1.062 43 A CA 0.207 51.943 52.037 -0.501 0.000 0.760 43 A CB 0.421 19.242 19.000 -0.298 0.000 0.995 43 A HN 0.353 nan 8.150 nan 0.000 0.501 44 V N 2.241 121.875 119.914 -0.467 0.000 2.789 44 V HA 0.347 4.468 4.120 0.000 0.000 0.300 44 V C -0.306 175.575 176.094 -0.355 0.000 1.184 44 V CA -0.519 61.527 62.300 -0.423 0.000 0.930 44 V CB 2.386 33.926 31.823 -0.472 0.000 1.041 44 V HN 0.974 nan 8.190 nan 0.000 0.430 45 T N 5.270 119.633 114.554 -0.317 0.000 2.758 45 T HA 0.540 4.891 4.350 0.000 0.000 0.285 45 T C -0.419 174.172 174.700 -0.181 0.000 0.981 45 T CA -0.354 61.618 62.100 -0.213 0.000 0.965 45 T CB 1.105 69.863 68.868 -0.184 0.000 0.927 45 T HN 0.825 nan 8.240 nan 0.000 0.448 46 Q N 3.315 123.039 119.800 -0.127 0.000 2.348 46 Q HA 0.788 5.128 4.340 0.000 0.000 0.271 46 Q C -1.302 174.727 176.000 0.047 0.000 1.067 46 Q CA -1.004 54.716 55.803 -0.139 0.000 0.839 46 Q CB 1.670 30.295 28.738 -0.188 0.000 1.354 46 Q HN 0.649 nan 8.270 nan 0.000 0.447 47 F N -2.168 117.748 119.950 -0.057 0.000 2.662 47 F HA 0.625 5.152 4.527 0.001 0.000 0.312 47 F C -1.061 174.758 175.800 0.032 0.000 1.113 47 F CA -1.069 56.921 58.000 -0.017 0.000 0.951 47 F CB 1.478 40.458 39.000 -0.033 0.000 1.344 47 F HN 0.399 nan 8.300 nan 0.000 0.462 48 T N 2.760 117.483 114.554 0.281 0.000 2.889 48 T HA 0.557 4.908 4.350 0.000 0.000 0.291 48 T C -1.229 173.700 174.700 0.382 0.000 0.995 48 T CA -0.229 62.016 62.100 0.241 0.000 1.092 48 T CB 1.219 70.227 68.868 0.234 0.000 0.954 48 T HN 0.643 nan 8.240 nan 0.000 0.506 49 L N 3.181 124.588 121.223 0.308 0.000 2.376 49 L HA 0.510 4.850 4.340 0.000 0.000 0.275 49 L C -0.304 176.727 176.870 0.270 0.000 0.987 49 L CA -0.114 54.919 54.840 0.322 0.000 0.828 49 L CB 1.911 44.163 42.059 0.321 0.000 1.249 49 L HN 0.552 nan 8.230 nan 0.000 0.409 50 T N 3.457 118.140 114.554 0.215 0.000 2.749 50 T HA 0.586 4.936 4.350 0.000 0.000 0.287 50 T C -0.136 174.593 174.700 0.049 0.000 0.970 50 T CA -0.279 61.874 62.100 0.088 0.000 0.980 50 T CB 0.616 69.597 68.868 0.189 0.000 0.924 50 T HN 0.773 nan 8.240 nan 0.000 0.456 51 T N 0.497 115.051 114.554 -0.000 0.000 2.918 51 T HA 0.718 5.068 4.350 0.000 0.000 0.286 51 T C -0.405 174.280 174.700 -0.024 0.000 1.026 51 T CA -0.836 61.289 62.100 0.042 0.000 1.031 51 T CB 1.652 70.611 68.868 0.151 0.000 1.046 51 T HN 0.336 nan 8.240 nan 0.000 0.479 52 T N 2.112 116.666 114.554 -0.000 0.000 2.985 52 T HA 0.441 4.791 4.350 0.000 0.000 0.315 52 T C -0.496 174.205 174.700 0.002 0.000 1.001 52 T CA -0.615 61.479 62.100 -0.011 0.000 1.016 52 T CB 1.046 69.912 68.868 -0.004 0.000 0.993 52 T HN 0.660 nan 8.240 nan 0.000 0.454 53 S N 2.313 118.014 115.700 0.002 0.000 2.475 53 S HA 0.604 5.074 4.470 0.000 0.000 0.281 53 S C 0.643 175.245 174.600 0.003 0.000 1.198 53 S CA -0.603 57.600 58.200 0.006 0.000 1.063 53 S CB 0.452 63.657 63.200 0.008 0.000 0.972 53 S HN 0.776 nan 8.310 nan 0.000 0.486 54 I N 0.853 121.426 120.570 0.004 0.000 2.287 54 I HA 0.628 4.798 4.170 0.000 0.000 0.290 54 I C 0.460 176.579 176.117 0.004 0.000 1.069 54 I CA -1.179 60.123 61.300 0.004 0.000 1.237 54 I CB -0.988 37.015 38.000 0.005 0.000 1.418 54 I HN 0.891 nan 8.210 nan 0.000 0.481 55 D N 4.142 124.544 120.400 0.003 0.000 2.586 55 D HA 0.465 5.105 4.640 0.000 0.000 0.234 55 D C 0.683 176.985 176.300 0.003 0.000 1.132 55 D CA 0.485 54.487 54.000 0.003 0.000 0.860 55 D CB 0.141 40.943 40.800 0.003 0.000 1.159 55 D HN 1.678 nan 8.370 nan 0.000 0.490 56 T N 1.415 115.970 114.554 0.003 0.000 2.875 56 T HA 0.550 4.900 4.350 0.000 0.000 0.307 56 T C 0.660 175.361 174.700 0.002 0.000 1.013 56 T CA -0.202 61.899 62.100 0.002 0.000 0.970 56 T CB 0.043 68.912 68.868 0.002 0.000 0.986 56 T HN 0.496 nan 8.240 nan 0.000 0.536 57 T N 1.041 115.597 114.554 0.002 0.000 2.841 57 T HA 0.793 5.144 4.350 0.000 0.000 0.276 57 T C 0.764 175.465 174.700 0.002 0.000 1.003 57 T CA 0.111 62.212 62.100 0.002 0.000 0.995 57 T CB 0.341 69.210 68.868 0.002 0.000 1.260 57 T HN 0.890 nan 8.240 nan 0.000 0.581 63 V N -2.317 117.599 119.914 0.003 0.000 6.358 63 V HA 0.365 4.485 4.120 0.000 0.000 0.310 63 V C 0.617 176.713 176.094 0.004 0.000 0.525 63 V CA 1.460 63.762 62.300 0.004 0.000 0.682 63 V CB -2.413 29.412 31.823 0.004 0.000 0.430 63 V HN 2.335 nan 8.190 nan 0.000 0.720 64 V N 2.624 122.540 119.914 0.004 0.000 2.483 64 V HA 0.904 5.025 4.120 0.000 0.000 0.295 64 V C 0.174 176.270 176.094 0.003 0.000 1.035 64 V CA -0.692 61.611 62.300 0.004 0.000 0.896 64 V CB 2.059 33.884 31.823 0.003 0.000 0.986 64 V HN 1.483 nan 8.190 nan 0.000 0.447 65 V N 5.928 125.844 119.914 0.003 0.000 2.419 65 V HA 0.376 4.497 4.120 0.000 0.000 0.287 65 V C -0.059 176.034 176.094 -0.001 0.000 1.017 65 V CA -0.659 61.642 62.300 0.002 0.000 0.844 65 V CB 1.513 33.338 31.823 0.003 0.000 1.011 65 V HN 1.103 nan 8.190 nan 0.000 0.429 66 E N 5.334 125.531 120.200 -0.004 0.000 2.266 66 E HA 0.589 4.940 4.350 0.000 0.000 0.277 66 E C -0.831 175.753 176.600 -0.027 0.000 1.018 66 E CA -0.827 55.567 56.400 -0.010 0.000 0.840 66 E CB 2.164 31.860 29.700 -0.006 0.000 1.082 66 E HN 0.470 nan 8.360 nan 0.000 0.395 67 K N 2.792 123.162 120.400 -0.050 0.000 2.482 67 K HA 0.256 4.576 4.320 0.000 0.000 0.251 67 K C -1.662 174.812 176.600 -0.210 0.000 0.936 67 K CA -0.710 55.508 56.287 -0.114 0.000 0.791 67 K CB 1.571 34.017 32.500 -0.090 0.000 1.213 67 K HN 0.602 nan 8.250 nan 0.000 0.428 68 D N 1.966 122.164 120.400 -0.337 0.000 2.575 68 D HA 0.325 4.965 4.640 0.000 0.000 0.236 68 D C -0.818 175.013 176.300 -0.781 0.000 1.075 68 D CA -0.529 53.196 54.000 -0.457 0.000 0.860 68 D CB 1.551 42.137 40.800 -0.356 0.000 1.475 68 D HN 0.485 nan 8.370 nan 0.000 0.474 69 H N 0.970 119.814 119.070 -0.376 0.000 2.489 69 H HA 0.357 4.913 4.556 0.000 0.000 0.343 69 H C -0.303 174.808 175.328 -0.363 0.000 1.086 69 H CA -0.338 55.550 56.048 -0.265 0.000 1.198 69 H CB 1.758 31.471 29.762 -0.082 0.000 1.490 69 H HN 0.374 nan 8.280 nan 0.000 0.504 70 H N 1.269 120.416 119.070 0.129 0.000 2.690 70 H HA 0.223 4.779 4.556 0.000 0.000 0.368 70 H C -0.263 175.088 175.328 0.038 0.000 1.150 70 H CA -0.672 55.416 56.048 0.066 0.000 1.174 70 H CB 2.023 31.801 29.762 0.026 0.000 1.684 70 H HN 0.449 nan 8.280 nan 0.000 0.538 71 T N 4.280 118.922 114.554 0.146 0.000 2.728 71 T HA 0.269 4.619 4.350 0.000 0.000 0.296 71 T C 0.622 175.299 174.700 -0.037 0.000 0.940 71 T CA -0.573 61.553 62.100 0.043 0.000 1.013 71 T CB -0.061 68.854 68.868 0.078 0.000 0.912 71 T HN 0.245 nan 8.240 nan 0.000 0.484 72 I N 3.533 123.927 120.570 -0.293 0.000 2.412 72 I HA 0.526 4.697 4.170 0.000 0.000 0.296 72 I C 0.320 176.146 176.117 -0.486 0.000 0.987 72 I CA -0.877 60.143 61.300 -0.466 0.000 1.180 72 I CB 1.505 38.900 38.000 -1.010 0.000 1.340 72 I HN 0.533 nan 8.210 nan 0.000 0.455 73 R N 4.844 125.189 120.500 -0.259 0.000 2.514 73 R HA 0.564 4.904 4.340 0.000 0.000 0.296 73 R C -1.763 174.362 176.300 -0.293 0.000 1.012 73 R CA -0.289 55.621 56.100 -0.316 0.000 0.897 73 R CB 1.477 31.591 30.300 -0.309 0.000 1.184 73 R HN 0.728 nan 8.270 nan 0.000 0.440 74 C N 5.514 124.594 119.300 -0.367 0.000 2.264 74 C HA 0.519 4.979 4.460 0.000 0.000 0.324 74 C C -0.513 174.322 174.990 -0.259 0.000 1.267 74 C CA -0.774 58.134 59.018 -0.183 0.000 1.618 74 C CB -0.649 26.870 27.740 -0.369 0.000 2.278 74 C HN 0.650 nan 8.230 nan 0.000 0.499 75 F N 2.047 122.099 119.950 0.170 0.000 2.397 75 F HA 0.739 5.267 4.527 0.000 0.000 0.331 75 F C 0.972 176.883 175.800 0.186 0.000 1.090 75 F CA 0.700 58.772 58.000 0.119 0.000 1.065 75 F CB 1.333 40.392 39.000 0.100 0.000 1.184 75 F HN 0.918 nan 8.300 nan 0.000 0.499 76 G N 2.341 111.314 108.800 0.289 0.000 2.453 76 G HA2 -0.067 3.893 3.960 0.000 0.000 0.665 76 G HA3 -0.067 3.893 3.960 0.000 0.000 0.665 76 G C -0.247 174.724 174.900 0.119 0.000 1.411 76 G CA -0.610 44.620 45.100 0.217 0.000 0.889 76 G HN 0.680 nan 8.290 nan 0.000 0.651 77 E N 0.363 120.624 120.200 0.101 0.000 2.076 77 E HA 0.110 4.460 4.350 0.000 0.000 0.190 77 E C 2.406 179.040 176.600 0.057 0.000 0.979 77 E CA 0.610 57.046 56.400 0.059 0.000 0.807 77 E CB -0.018 29.727 29.700 0.075 0.000 0.761 77 E HN 0.498 nan 8.360 nan 0.000 0.454 78 L N 0.158 121.437 121.223 0.093 0.000 1.961 78 L HA -0.160 4.180 4.340 0.000 0.000 0.210 78 L C 2.457 179.414 176.870 0.145 0.000 1.072 78 L CA 1.317 56.219 54.840 0.105 0.000 0.749 78 L CB -0.512 41.615 42.059 0.113 0.000 0.889 78 L HN 0.272 nan 8.230 nan 0.000 0.432 79 F N 0.438 120.400 119.950 0.020 0.000 2.102 79 F HA -0.264 4.263 4.527 0.000 0.000 0.298 79 F C 2.953 178.756 175.800 0.004 0.000 1.105 79 F CA 1.618 59.630 58.000 0.021 0.000 1.239 79 F CB -0.723 38.300 39.000 0.039 0.000 0.991 79 F HN 0.087 nan 8.300 nan 0.000 0.474 80 S N 0.178 115.798 115.700 -0.132 0.000 2.374 80 S HA -0.225 4.245 4.470 0.000 0.000 0.227 80 S C 2.271 176.746 174.600 -0.209 0.000 1.037 80 S CA 1.584 59.625 58.200 -0.264 0.000 1.024 80 S CB -0.866 62.217 63.200 -0.195 0.000 0.861 80 S HN 0.522 nan 8.310 nan 0.000 0.456 81 A N 1.058 123.814 122.820 -0.107 0.000 1.854 81 A HA -0.000 4.320 4.320 0.000 0.000 0.214 81 A C 1.980 179.523 177.584 -0.068 0.000 1.192 81 A CA 1.439 53.432 52.037 -0.073 0.000 0.611 81 A CB -0.900 18.086 19.000 -0.024 0.000 0.832 81 A HN 0.709 nan 8.150 nan 0.000 0.442 82 E N -0.256 119.923 120.200 -0.035 0.000 2.065 82 E HA -0.207 4.143 4.350 0.000 0.000 0.201 82 E C 1.994 178.547 176.600 -0.079 0.000 1.016 82 E CA 1.706 58.100 56.400 -0.009 0.000 0.818 82 E CB -0.454 29.303 29.700 0.094 0.000 0.749 82 E HN 0.371 nan 8.360 nan 0.000 0.453 83 V N 1.379 121.169 119.914 -0.206 0.000 2.255 83 V HA -0.283 3.837 4.120 0.000 0.000 0.247 83 V C 2.331 178.325 176.094 -0.166 0.000 1.051 83 V CA 2.051 64.204 62.300 -0.245 0.000 1.018 83 V CB -0.477 31.085 31.823 -0.434 0.000 0.641 83 V HN 0.161 nan 8.190 nan 0.000 0.445 84 K N 0.304 120.614 120.400 -0.151 0.000 2.113 84 K HA -0.223 4.097 4.320 0.000 0.000 0.208 84 K C 2.123 178.674 176.600 -0.083 0.000 1.047 84 K CA 1.785 58.007 56.287 -0.109 0.000 0.928 84 K CB -0.401 32.039 32.500 -0.100 0.000 0.716 84 K HN 0.601 nan 8.250 nan 0.000 0.446 85 Q N -0.593 119.165 119.800 -0.069 0.000 2.049 85 Q HA -0.048 4.293 4.340 0.000 0.000 0.198 85 Q C 1.914 177.888 176.000 -0.043 0.000 0.971 85 Q CA 1.011 56.787 55.803 -0.045 0.000 0.833 85 Q CB -0.015 28.707 28.738 -0.027 0.000 0.896 85 Q HN 0.061 nan 8.270 nan 0.000 0.434 86 K N 0.292 120.664 120.400 -0.047 0.000 2.128 86 K HA 0.086 4.407 4.320 0.000 0.000 0.202 86 K C 0.462 177.026 176.600 -0.060 0.000 1.050 86 K CA 0.289 56.557 56.287 -0.031 0.000 0.966 86 K CB 0.179 32.675 32.500 -0.007 0.000 0.759 86 K HN -0.012 nan 8.250 nan 0.000 0.454 87 V N 3.490 123.336 119.914 -0.115 0.000 2.508 87 V HA 0.089 4.210 4.120 0.000 0.000 0.281 87 V C 0.260 176.245 176.094 -0.181 0.000 1.041 87 V CA -0.076 62.112 62.300 -0.187 0.000 1.016 87 V CB 0.679 32.315 31.823 -0.310 0.000 0.984 87 V HN 0.096 nan 8.190 nan 0.000 0.478 88 K N 2.993 123.296 120.400 -0.162 0.000 2.259 88 K HA 0.467 4.788 4.320 0.000 0.000 0.249 88 K C -0.353 176.162 176.600 -0.143 0.000 0.942 88 K CA -1.013 55.202 56.287 -0.120 0.000 0.816 88 K CB 2.091 34.550 32.500 -0.068 0.000 1.155 88 K HN 0.657 nan 8.250 nan 0.000 0.428 89 E N 0.301 120.440 120.200 -0.101 0.000 2.608 89 E HA -0.060 4.291 4.350 0.000 0.000 0.259 89 E C 0.884 177.432 176.600 -0.086 0.000 0.951 89 E CA 2.141 58.493 56.400 -0.080 0.000 0.945 89 E CB 0.015 29.713 29.700 -0.004 0.000 0.916 89 E HN 0.740 nan 8.360 nan 0.000 0.477 90 G N 3.695 112.404 108.800 -0.152 0.000 2.241 90 G HA2 -0.343 3.617 3.960 0.000 0.000 0.244 90 G HA3 -0.343 3.617 3.960 0.000 0.000 0.244 90 G C 0.265 175.086 174.900 -0.131 0.000 0.998 90 G CA 0.115 45.143 45.100 -0.120 0.000 0.621 90 G HN 0.671 nan 8.290 nan 0.000 0.519 91 N N 0.113 118.720 118.700 -0.154 0.000 2.345 91 N HA 0.306 5.047 4.740 0.000 0.000 0.243 91 N C 0.165 175.580 175.510 -0.158 0.000 1.246 91 N CA 0.394 53.353 53.050 -0.151 0.000 0.863 91 N CB 0.895 39.268 38.487 -0.190 0.000 1.096 91 N HN 0.130 nan 8.380 nan 0.000 0.446 92 V N 2.729 122.568 119.914 -0.124 0.000 2.439 92 V HA 0.381 4.501 4.120 0.000 0.000 0.282 92 V C 0.437 176.464 176.094 -0.113 0.000 1.039 92 V CA -0.354 61.887 62.300 -0.098 0.000 0.913 92 V CB 1.002 32.787 31.823 -0.063 0.000 0.983 92 V HN 0.442 nan 8.190 nan 0.000 0.460 93 V N 2.285 122.153 119.914 -0.076 0.000 3.160 93 V HA 0.764 4.884 4.120 0.000 0.000 0.310 93 V C -0.733 175.364 176.094 0.006 0.000 1.181 93 V CA -0.931 61.336 62.300 -0.054 0.000 1.047 93 V CB 1.849 33.634 31.823 -0.063 0.000 1.068 93 V HN 0.951 nan 8.190 nan 0.000 0.441 94 C N 2.228 121.538 119.300 0.017 0.000 2.369 94 C HA 0.883 5.343 4.460 0.000 0.000 0.322 94 C C -0.512 174.514 174.990 0.060 0.000 1.258 94 C CA -0.070 58.967 59.018 0.030 0.000 1.487 94 C CB 0.107 27.853 27.740 0.011 0.000 2.165 94 C HN 0.954 nan 8.230 nan 0.000 0.483 95 V N 7.563 127.514 119.914 0.063 0.000 2.540 95 V HA 0.525 4.645 4.120 0.000 0.000 0.302 95 V C -0.516 175.600 176.094 0.037 0.000 1.035 95 V CA -0.444 61.905 62.300 0.082 0.000 0.873 95 V CB 1.816 33.702 31.823 0.105 0.000 0.992 95 V HN 0.872 nan 8.190 nan 0.000 0.428 96 N N 3.154 121.879 118.700 0.042 0.000 2.372 96 N HA 0.802 5.542 4.740 0.000 0.000 0.291 96 N C 0.060 175.584 175.510 0.024 0.000 1.024 96 N CA -0.019 53.041 53.050 0.015 0.000 0.873 96 N CB 2.558 41.048 38.487 0.005 0.000 1.206 96 N HN 0.966 nan 8.380 nan 0.000 0.486 97 G N 0.693 109.497 108.800 0.006 0.000 2.490 97 G HA2 0.334 4.294 3.960 0.000 0.000 0.308 97 G HA3 0.334 4.294 3.960 0.000 0.000 0.308 97 G C -1.412 173.481 174.900 -0.011 0.000 1.286 97 G CA -0.745 44.365 45.100 0.017 0.000 0.825 97 G HN 0.347 nan 8.290 nan 0.000 0.479 98 R N 0.040 120.533 120.500 -0.011 0.000 2.346 98 R HA 0.408 4.749 4.340 0.000 0.000 0.311 98 R C -0.772 175.471 176.300 -0.096 0.000 0.983 98 R CA -0.816 55.254 56.100 -0.049 0.000 0.880 98 R CB 2.095 32.365 30.300 -0.049 0.000 1.100 98 R HN 0.361 nan 8.270 nan 0.000 0.453 99 L N 4.542 125.700 121.223 -0.108 0.000 2.530 99 L HA 0.084 4.424 4.340 0.000 0.000 0.273 99 L C -0.412 176.336 176.870 -0.204 0.000 1.141 99 L CA 0.632 55.385 54.840 -0.146 0.000 0.905 99 L CB -0.057 41.939 42.059 -0.105 0.000 1.202 99 L HN 0.406 nan 8.230 nan 0.000 0.473 100 R N 6.019 126.300 120.500 -0.364 0.000 2.637 100 R HA 0.566 4.906 4.340 0.000 0.000 0.291 100 R C -1.102 174.957 176.300 -0.402 0.000 0.963 100 R CA -0.814 55.025 56.100 -0.434 0.000 0.901 100 R CB 1.484 31.379 30.300 -0.676 0.000 1.160 100 R HN 0.640 nan 8.270 nan 0.000 0.457 101 L N 1.744 122.843 121.223 -0.207 0.000 2.296 101 L HA 0.390 4.731 4.340 0.000 0.000 0.286 101 L C 0.180 177.043 176.870 -0.012 0.000 1.023 101 L CA -0.684 54.091 54.840 -0.108 0.000 0.812 101 L CB 1.929 43.937 42.059 -0.085 0.000 1.223 101 L HN 0.676 nan 8.230 nan 0.000 0.421 102 S N 1.831 117.574 115.700 0.073 0.000 2.438 102 S HA 0.427 4.898 4.470 0.000 0.000 0.316 102 S C -2.233 172.438 174.600 0.119 0.000 1.084 102 S CA -1.381 56.914 58.200 0.158 0.000 1.107 102 S CB 1.741 65.115 63.200 0.289 0.000 0.981 102 S HN 0.330 nan 8.310 nan 0.000 0.466 103 P HA -0.016 nan 4.420 nan 0.000 0.215 103 P C 1.300 178.711 177.300 0.184 0.000 1.157 103 P CA 1.908 65.078 63.100 0.116 0.000 0.863 103 P CB -0.430 31.320 31.700 0.082 0.000 0.787 113 F N 3.189 123.150 119.950 0.018 0.000 2.539 113 F HA 0.698 5.225 4.527 0.000 0.000 0.318 113 F C -0.624 175.193 175.800 0.028 0.000 1.135 113 F CA -0.374 57.639 58.000 0.022 0.000 0.915 113 F CB 0.883 39.897 39.000 0.022 0.000 1.176 113 F HN 1.132 nan 8.300 nan 0.000 0.440 114 Y N 4.506 124.449 120.300 -0.595 0.000 2.332 114 Y HA 0.706 5.256 4.550 0.000 0.000 0.326 114 Y C -1.036 174.548 175.900 -0.526 0.000 0.978 114 Y CA -1.433 56.449 58.100 -0.363 0.000 1.205 114 Y CB 0.134 38.481 38.460 -0.188 0.000 1.131 114 Y HN 0.981 nan 8.280 nan 0.000 0.462 115 F N 3.840 123.662 119.950 -0.214 0.000 2.420 115 F HA 0.729 5.256 4.527 0.000 0.000 0.352 115 F C -2.796 173.035 175.800 0.051 0.000 1.108 115 F CA -3.701 54.281 58.000 -0.031 0.000 1.162 115 F CB 1.025 40.179 39.000 0.257 0.000 1.118 115 F HN 0.431 nan 8.300 nan 0.000 0.510 116 P HA 0.427 nan 4.420 nan 0.000 0.300 116 P C -1.568 175.799 177.300 0.113 0.000 1.356 116 P CA -0.127 62.978 63.100 0.009 0.000 0.823 116 P CB 0.580 32.273 31.700 -0.011 0.000 0.934 117 Y N 2.307 122.622 120.300 0.026 0.000 2.602 117 Y HA 0.713 5.263 4.550 0.000 0.000 0.342 117 Y C -0.792 175.119 175.900 0.019 0.000 1.029 117 Y CA -1.836 56.278 58.100 0.023 0.000 1.080 117 Y CB 1.128 39.605 38.460 0.029 0.000 1.284 117 Y HN 0.054 nan 8.280 nan 0.000 0.485 118 I N 2.984 123.639 120.570 0.140 0.000 2.315 118 I HA 0.222 4.392 4.170 0.000 0.000 0.291 118 I C -0.305 175.946 176.117 0.224 0.000 1.006 118 I CA -0.436 60.892 61.300 0.046 0.000 1.265 118 I CB 1.229 39.223 38.000 -0.010 0.000 1.387 118 I HN 0.812 nan 8.210 nan 0.000 0.475 119 Q N 6.448 126.362 119.800 0.189 0.000 2.322 119 Q HA 0.471 4.811 4.340 0.000 0.000 0.256 119 Q C -1.621 174.542 176.000 0.272 0.000 0.960 119 Q CA -0.346 55.694 55.803 0.394 0.000 0.934 119 Q CB 1.078 30.004 28.738 0.314 0.000 1.200 119 Q HN 0.527 nan 8.270 nan 0.000 0.435 120 V N 5.405 125.519 119.914 0.332 0.000 2.444 120 V HA 0.455 4.575 4.120 0.000 0.000 0.294 120 V C -0.855 175.468 176.094 0.383 0.000 1.022 120 V CA -0.623 61.846 62.300 0.282 0.000 0.850 120 V CB 1.307 33.303 31.823 0.288 0.000 0.992 120 V HN 0.915 nan 8.190 nan 0.000 0.426 121 Q N 4.928 124.841 119.800 0.188 0.000 2.443 121 Q HA 0.529 4.870 4.340 0.000 0.000 0.258 121 Q C -3.208 172.726 176.000 -0.110 0.000 0.967 121 Q CA -1.604 54.248 55.803 0.082 0.000 0.951 121 Q CB 2.913 31.785 28.738 0.223 0.000 1.459 121 Q HN 0.433 nan 8.270 nan 0.000 0.415 122 P HA 0.120 nan 4.420 nan 0.000 0.272 122 P C -1.841 175.396 177.300 -0.105 0.000 1.230 122 P CA -0.885 62.080 63.100 -0.225 0.000 0.788 122 P CB 0.353 31.871 31.700 -0.304 0.000 0.949 123 P HA 0.033 nan 4.420 nan 0.000 0.255 123 P C 1.479 178.737 177.300 -0.070 0.000 1.248 123 P CA 0.899 63.950 63.100 -0.083 0.000 0.807 123 P CB -0.575 31.093 31.700 -0.054 0.000 1.150 124 H N 0.190 119.225 119.070 -0.059 0.000 2.261 124 H HA 0.235 4.791 4.556 0.000 0.000 0.301 124 H C 1.447 176.748 175.328 -0.044 0.000 1.067 124 H CA 1.219 57.242 56.048 -0.040 0.000 1.297 124 H CB -0.941 28.806 29.762 -0.024 0.000 1.377 124 H HN 0.350 nan 8.280 nan 0.000 0.492 125 G N -0.884 107.886 108.800 -0.050 0.000 2.491 125 G HA2 0.530 4.490 3.960 0.000 0.000 0.327 125 G HA3 0.530 4.490 3.960 0.000 0.000 0.327 125 G C -0.408 174.434 174.900 -0.096 0.000 1.189 125 G CA 0.088 45.169 45.100 -0.033 0.000 0.956 125 G HN 1.046 nan 8.290 nan 0.000 0.491 126 Q N -1.972 117.814 119.800 -0.023 0.000 2.633 126 Q HA 0.576 4.917 4.340 0.000 0.000 0.289 126 Q C -2.254 173.837 176.000 0.152 0.000 0.940 126 Q CA -0.889 54.906 55.803 -0.013 0.000 0.785 126 Q CB 1.953 30.660 28.738 -0.051 0.000 1.467 126 Q HN 0.466 nan 8.270 nan 0.000 0.401 127 V N 1.078 121.147 119.914 0.258 0.000 2.407 127 V HA 0.782 4.902 4.120 0.000 0.000 0.291 127 V C -0.771 175.406 176.094 0.139 0.000 1.018 127 V CA -0.220 62.226 62.300 0.244 0.000 0.842 127 V CB 1.232 33.261 31.823 0.344 0.000 0.996 127 V HN 0.825 nan 8.190 nan 0.000 0.426 128 A N 5.265 128.127 122.820 0.070 0.000 2.288 128 A HA 0.790 5.110 4.320 0.000 0.000 0.320 128 A C -0.448 177.109 177.584 -0.045 0.000 1.217 128 A CA -0.491 51.556 52.037 0.017 0.000 0.840 128 A CB 1.113 20.118 19.000 0.009 0.000 1.179 128 A HN 0.664 nan 8.150 nan 0.000 0.504 129 V N 3.913 123.765 119.914 -0.104 0.000 2.488 129 V HA 0.218 4.338 4.120 0.000 0.000 0.277 129 V C 0.049 175.950 176.094 -0.322 0.000 1.046 129 V CA 0.134 62.285 62.300 -0.248 0.000 0.986 129 V CB 0.687 32.296 31.823 -0.356 0.000 0.989 129 V HN 0.666 nan 8.190 nan 0.000 0.475 130 I N 5.112 125.514 120.570 -0.281 0.000 2.328 130 I HA 0.341 4.511 4.170 0.000 0.000 0.287 130 I C -0.095 175.886 176.117 -0.227 0.000 1.012 130 I CA -0.388 60.795 61.300 -0.195 0.000 1.195 130 I CB 0.491 38.437 38.000 -0.089 0.000 1.350 130 I HN 0.566 nan 8.210 nan 0.000 0.464 131 H N 5.494 124.556 119.070 -0.014 0.000 2.652 131 H HA 0.329 4.885 4.556 0.001 0.000 0.298 131 H C 0.517 175.838 175.328 -0.011 0.000 1.076 131 H CA -0.168 55.871 56.048 -0.015 0.000 1.360 131 H CB 1.722 31.476 29.762 -0.013 0.000 1.421 131 H HN 0.812 nan 8.280 nan 0.000 0.464 132 G N 2.052 110.910 108.800 0.096 0.000 2.992 132 G HA2 0.396 4.356 3.960 0.000 0.000 0.195 132 G HA3 0.396 4.356 3.960 0.000 0.000 0.195 132 G C -0.107 174.821 174.900 0.047 0.000 2.032 132 G CA 0.722 45.855 45.100 0.054 0.000 0.831 132 G HN 0.743 nan 8.290 nan 0.000 0.647 133 D N 0.000 120.419 120.400 0.032 0.000 6.856 133 D HA 0.000 4.640 4.640 0.000 0.000 0.175 133 D CA 0.000 54.013 54.000 0.021 0.000 0.868 133 D CB 0.000 40.809 40.800 0.015 0.000 0.688 133 D HN 0.000 nan 8.370 nan 0.000 0.683