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 2zjq_1_T DATA FIRST_RESID 2 DATA SEQUENCE AHKKGVGSSK NGRDSNPKYL GVKKFGGEVV KAGNILVRQR GTKFKAGQGV DATA SEQUENCE GMGRDHTLFA LSDGKVVFIN KGKGARFISI EAAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.780 177.584 0.326 0.000 1.274 2 A CA 0.000 52.164 52.037 0.212 0.000 0.836 2 A CB 0.000 19.098 19.000 0.162 0.000 0.831 3 H N -1.224 117.846 119.070 -0.001 0.000 5.351 3 H HA 0.287 4.843 4.556 0.000 0.000 0.088 3 H C -0.332 174.996 175.328 -0.001 0.000 1.319 3 H CA 0.730 56.777 56.048 -0.001 0.000 0.326 3 H CB -0.171 29.590 29.762 -0.001 0.000 1.671 3 H HN 1.159 nan 8.280 nan 0.000 0.099 4 K N 0.384 120.418 120.400 -0.609 0.000 3.474 4 K HA 0.277 4.597 4.320 0.000 0.000 0.117 4 K C -1.163 175.239 176.600 -0.330 0.000 1.030 4 K CA -0.306 55.741 56.287 -0.400 0.000 0.880 4 K CB -0.348 32.068 32.500 -0.141 0.000 0.736 4 K HN 0.163 nan 8.250 nan 0.000 0.359 5 K N 0.687 120.777 120.400 -0.517 0.000 2.208 5 K HA 0.618 4.938 4.320 0.000 0.000 0.240 5 K C -0.020 176.573 176.600 -0.012 0.000 1.088 5 K CA -0.290 55.953 56.287 -0.073 0.000 0.902 5 K CB 0.650 33.268 32.500 0.196 0.000 1.355 5 K HN 0.264 nan 8.250 nan 0.000 0.526 6 G N 0.327 109.169 108.800 0.070 0.000 2.325 6 G HA2 0.369 4.329 3.960 0.000 0.000 0.298 6 G HA3 0.369 4.329 3.960 0.000 0.000 0.298 6 G C 0.816 175.779 174.900 0.104 0.000 1.134 6 G CA -0.600 44.536 45.100 0.060 0.000 0.876 6 G HN 0.279 nan 8.290 nan 0.000 0.452 7 V N 3.530 123.499 119.914 0.091 0.000 2.300 7 V HA -0.262 3.858 4.120 0.000 0.000 0.247 7 V C 2.089 178.217 176.094 0.058 0.000 1.018 7 V CA 2.103 64.454 62.300 0.084 0.000 1.089 7 V CB -1.556 30.295 31.823 0.047 0.000 0.741 7 V HN 0.878 nan 8.190 nan 0.000 0.500 8 G N -1.225 107.595 108.800 0.034 0.000 2.491 8 G HA2 0.496 4.456 3.960 0.000 0.000 0.327 8 G HA3 0.496 4.456 3.960 0.000 0.000 0.327 8 G C -0.497 174.415 174.900 0.020 0.000 1.189 8 G CA -0.104 45.008 45.100 0.019 0.000 0.956 8 G HN 0.438 nan 8.290 nan 0.000 0.491 9 S N 0.068 115.774 115.700 0.011 0.000 2.528 9 S HA 0.362 4.832 4.470 0.000 0.000 0.277 9 S C 0.888 175.494 174.600 0.009 0.000 1.297 9 S CA -0.522 57.685 58.200 0.011 0.000 1.052 9 S CB 0.915 64.119 63.200 0.005 0.000 0.917 9 S HN 0.619 nan 8.310 nan 0.000 0.492 10 S N 2.675 118.381 115.700 0.010 0.000 2.625 10 S HA 0.193 4.663 4.470 0.000 0.000 0.258 10 S C -0.075 174.528 174.600 0.004 0.000 1.256 10 S CA -0.867 57.338 58.200 0.007 0.000 0.983 10 S CB -0.087 63.117 63.200 0.008 0.000 1.032 10 S HN 0.685 nan 8.310 nan 0.000 0.572 11 K N 1.030 121.432 120.400 0.003 0.000 4.430 11 K HA -0.200 4.120 4.320 0.000 0.000 0.283 11 K C -0.182 176.419 176.600 0.000 0.000 0.845 11 K CA 0.324 56.612 56.287 0.001 0.000 0.819 11 K CB -1.684 30.817 32.500 0.002 0.000 1.735 11 K HN 0.393 nan 8.250 nan 0.000 0.429 12 N N -0.170 118.530 118.700 -0.000 0.000 2.669 12 N HA 0.497 5.237 4.740 0.000 0.000 0.306 12 N C 1.107 176.616 175.510 -0.003 0.000 1.352 12 N CA 0.014 53.063 53.050 -0.001 0.000 0.886 12 N CB 0.979 39.465 38.487 -0.001 0.000 1.107 12 N HN 0.426 nan 8.380 nan 0.000 0.534 13 G N -0.462 108.336 108.800 -0.004 0.000 4.496 13 G HA2 -0.028 3.932 3.960 0.000 0.000 0.211 13 G HA3 -0.028 3.932 3.960 0.000 0.000 0.211 13 G C -0.272 174.624 174.900 -0.006 0.000 0.831 13 G CA -0.364 44.733 45.100 -0.005 0.000 0.815 13 G HN 0.303 nan 8.290 nan 0.000 0.528 14 R N 2.101 122.597 120.500 -0.006 0.000 2.438 14 R HA 0.507 4.847 4.340 0.000 0.000 0.287 14 R C -0.111 176.184 176.300 -0.008 0.000 1.077 14 R CA 0.165 56.261 56.100 -0.007 0.000 1.034 14 R CB -0.132 30.164 30.300 -0.006 0.000 0.993 14 R HN 0.231 nan 8.270 nan 0.000 0.459 15 D N 0.844 121.238 120.400 -0.010 0.000 10.822 15 D HA -0.177 4.464 4.640 0.000 0.000 0.356 15 D C -0.667 175.624 176.300 -0.015 0.000 3.123 15 D CA 0.948 54.940 54.000 -0.013 0.000 2.621 15 D CB -0.814 39.979 40.800 -0.012 0.000 1.197 15 D HN 0.547 nan 8.370 nan 0.000 0.942 16 S N -0.267 115.421 115.700 -0.019 0.000 3.407 16 S HA 0.496 4.966 4.470 0.000 0.000 0.315 16 S C -1.841 172.742 174.600 -0.030 0.000 1.211 16 S CA -0.474 57.712 58.200 -0.023 0.000 1.148 16 S CB 1.086 64.271 63.200 -0.025 0.000 1.511 16 S HN 0.500 nan 8.310 nan 0.000 0.604 17 N N 1.179 119.855 118.700 -0.040 0.000 2.310 17 N HA 0.343 5.083 4.740 0.000 0.000 0.292 17 N C -2.462 172.998 175.510 -0.084 0.000 1.049 17 N CA -1.076 51.943 53.050 -0.052 0.000 0.849 17 N CB 1.620 40.080 38.487 -0.045 0.000 1.532 17 N HN 0.216 nan 8.380 nan 0.000 0.479 18 P HA -0.249 nan 4.420 nan 0.000 0.218 18 P C -0.376 176.750 177.300 -0.290 0.000 1.152 18 P CA 1.493 64.493 63.100 -0.167 0.000 0.857 18 P CB 0.064 31.682 31.700 -0.137 0.000 0.787 19 K N -3.237 117.024 120.400 -0.231 0.000 6.613 19 K HA -0.248 4.072 4.320 0.000 0.000 0.610 19 K C -0.917 175.438 176.600 -0.409 0.000 2.531 19 K CA 0.864 57.014 56.287 -0.229 0.000 1.926 19 K CB -1.147 31.283 32.500 -0.118 0.000 1.900 19 K HN 0.077 nan 8.250 nan 0.000 0.273 20 Y N 1.405 121.710 120.300 0.009 0.000 3.323 20 Y HA 0.717 5.267 4.550 0.000 0.000 0.285 20 Y C 0.427 176.336 175.900 0.015 0.000 1.897 20 Y CA -0.614 57.493 58.100 0.013 0.000 0.959 20 Y CB 0.524 38.992 38.460 0.013 0.000 1.453 20 Y HN 0.704 nan 8.280 nan 0.000 0.602 21 L N -1.202 120.193 121.223 0.286 0.000 0.586 21 L HA 0.209 4.549 4.340 0.000 0.000 0.356 21 L C -0.062 176.867 176.870 0.099 0.000 0.923 21 L CA 0.224 55.144 54.840 0.134 0.000 1.223 21 L CB -1.525 40.594 42.059 0.101 0.000 0.017 21 L HN 1.019 nan 8.230 nan 0.000 0.091 22 G N -0.347 108.486 108.800 0.056 0.000 1.884 22 G HA2 0.336 4.296 3.960 0.000 0.000 0.053 22 G HA3 0.336 4.296 3.960 0.000 0.000 0.053 22 G C -1.238 173.633 174.900 -0.048 0.000 0.780 22 G CA 0.198 45.320 45.100 0.036 0.000 1.118 22 G HN 1.171 nan 8.290 nan 0.000 0.344 23 V N 1.365 121.216 119.914 -0.105 0.000 2.852 23 V HA 0.573 4.693 4.120 0.000 0.000 0.300 23 V C 0.011 175.919 176.094 -0.310 0.000 1.205 23 V CA -0.672 61.441 62.300 -0.312 0.000 0.940 23 V CB 1.877 33.350 31.823 -0.582 0.000 1.047 23 V HN 0.596 nan 8.190 nan 0.000 0.429 24 K N 1.118 121.346 120.400 -0.286 0.000 2.313 24 K HA 0.337 4.657 4.320 0.000 0.000 0.197 24 K C 0.231 176.730 176.600 -0.169 0.000 1.061 24 K CA 0.496 56.692 56.287 -0.151 0.000 0.980 24 K CB 0.371 32.825 32.500 -0.077 0.000 0.888 24 K HN 0.338 nan 8.250 nan 0.000 0.502 25 K N 0.837 121.062 120.400 -0.291 0.000 2.426 25 K HA 0.362 4.682 4.320 0.000 0.000 0.254 25 K C -0.746 175.698 176.600 -0.260 0.000 0.936 25 K CA -0.565 55.636 56.287 -0.143 0.000 0.801 25 K CB 1.109 33.604 32.500 -0.010 0.000 1.139 25 K HN -0.186 nan 8.250 nan 0.000 0.424 26 F N -0.084 119.896 119.950 0.049 0.000 2.399 26 F HA 0.361 4.888 4.527 0.000 0.000 0.328 26 F C 1.635 177.486 175.800 0.085 0.000 1.084 26 F CA -0.699 57.276 58.000 -0.042 0.000 1.053 26 F CB 0.860 39.787 39.000 -0.122 0.000 1.209 26 F HN 0.598 nan 8.300 nan 0.000 0.502 27 G N 0.677 109.577 108.800 0.166 0.000 2.109 27 G HA2 0.331 4.291 3.960 0.000 0.000 0.249 27 G HA3 0.331 4.291 3.960 0.000 0.000 0.249 27 G C 0.901 175.919 174.900 0.197 0.000 1.126 27 G CA 0.449 45.733 45.100 0.307 0.000 0.923 27 G HN 1.363 nan 8.290 nan 0.000 0.439 28 G N 1.817 110.726 108.800 0.181 0.000 2.259 28 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 28 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 28 G C 0.297 175.258 174.900 0.101 0.000 1.001 28 G CA 0.135 45.304 45.100 0.115 0.000 0.627 28 G HN 0.762 nan 8.290 nan 0.000 0.501 29 E N 0.745 121.022 120.200 0.128 0.000 2.376 29 E HA 0.363 4.713 4.350 0.000 0.000 0.266 29 E C 0.321 176.965 176.600 0.073 0.000 1.009 29 E CA -0.243 56.218 56.400 0.103 0.000 0.902 29 E CB 1.819 31.597 29.700 0.131 0.000 0.972 29 E HN 0.114 nan 8.360 nan 0.000 0.439 30 V N 5.686 125.633 119.914 0.054 0.000 2.324 30 V HA -0.045 4.075 4.120 0.000 0.000 0.244 30 V C 0.700 176.814 176.094 0.034 0.000 1.144 30 V CA -0.149 62.174 62.300 0.038 0.000 1.158 30 V CB -0.875 30.966 31.823 0.030 0.000 1.254 30 V HN 0.419 nan 8.190 nan 0.000 0.492 31 V N 3.035 122.967 119.914 0.030 0.000 3.923 31 V HA 0.268 4.388 4.120 0.000 0.000 0.292 31 V C 0.302 176.408 176.094 0.020 0.000 1.070 31 V CA -0.187 62.127 62.300 0.023 0.000 1.103 31 V CB 0.080 31.907 31.823 0.008 0.000 1.175 31 V HN 0.797 nan 8.190 nan 0.000 0.471 32 K N -1.076 119.337 120.400 0.022 0.000 2.373 32 K HA 0.721 5.041 4.320 0.000 0.000 0.274 32 K C -1.040 175.578 176.600 0.030 0.000 1.024 32 K CA -0.430 55.870 56.287 0.023 0.000 0.867 32 K CB 1.800 34.313 32.500 0.022 0.000 1.524 32 K HN 1.029 nan 8.250 nan 0.000 0.406 33 A N 0.397 123.235 122.820 0.030 0.000 2.354 33 A HA 0.535 4.855 4.320 0.000 0.000 0.281 33 A C 0.800 178.412 177.584 0.047 0.000 1.174 33 A CA 0.898 52.959 52.037 0.041 0.000 0.828 33 A CB -0.413 18.605 19.000 0.030 0.000 1.099 33 A HN 0.988 nan 8.150 nan 0.000 0.516 34 G N 2.788 111.635 108.800 0.077 0.000 2.956 34 G HA2 -0.262 3.698 3.960 0.000 0.000 0.210 34 G HA3 -0.262 3.698 3.960 0.000 0.000 0.210 34 G C 0.442 175.385 174.900 0.071 0.000 1.316 34 G CA 0.032 45.169 45.100 0.062 0.000 0.819 34 G HN 0.868 nan 8.290 nan 0.000 0.544 35 N N 1.368 120.100 118.700 0.054 0.000 2.121 35 N HA 0.104 4.844 4.740 0.000 0.000 0.260 35 N C 0.407 175.963 175.510 0.077 0.000 1.229 35 N CA 0.960 54.039 53.050 0.047 0.000 0.830 35 N CB 0.196 38.705 38.487 0.036 0.000 1.073 35 N HN 0.570 nan 8.380 nan 0.000 0.465 36 I N 1.930 122.530 120.570 0.051 0.000 2.437 36 I HA 0.094 4.264 4.170 0.000 0.000 0.298 36 I C 0.865 176.991 176.117 0.015 0.000 0.984 36 I CA -0.511 60.827 61.300 0.063 0.000 1.214 36 I CB 1.255 39.278 38.000 0.037 0.000 1.365 36 I HN 0.341 nan 8.210 nan 0.000 0.469 37 L N 6.106 127.329 121.223 -0.000 0.000 2.609 37 L HA 0.312 4.652 4.340 0.000 0.000 0.230 37 L C -0.270 176.527 176.870 -0.121 0.000 1.064 37 L CA 0.402 55.202 54.840 -0.066 0.000 0.873 37 L CB 0.439 42.447 42.059 -0.085 0.000 1.139 37 L HN 0.283 nan 8.230 nan 0.000 0.490 38 V N 0.077 119.943 119.914 -0.080 0.000 2.737 38 V HA 0.334 4.454 4.120 0.000 0.000 0.298 38 V C -0.760 175.326 176.094 -0.013 0.000 1.163 38 V CA -0.807 61.431 62.300 -0.103 0.000 0.925 38 V CB 2.241 33.956 31.823 -0.179 0.000 1.037 38 V HN 0.075 nan 8.190 nan 0.000 0.433 39 R N 4.066 124.562 120.500 -0.006 0.000 2.239 39 R HA 0.574 4.914 4.340 0.000 0.000 0.332 39 R C -0.282 176.052 176.300 0.057 0.000 0.988 39 R CA -0.413 55.711 56.100 0.040 0.000 0.859 39 R CB 1.519 31.837 30.300 0.030 0.000 1.148 39 R HN 0.870 nan 8.270 nan 0.000 0.482 40 Q N 1.162 121.015 119.800 0.089 0.000 2.495 40 Q HA 0.497 4.837 4.340 0.000 0.000 0.283 40 Q C 0.216 176.247 176.000 0.052 0.000 1.097 40 Q CA -1.150 54.712 55.803 0.098 0.000 0.836 40 Q CB 1.501 30.338 28.738 0.165 0.000 1.426 40 Q HN 0.082 nan 8.270 nan 0.000 0.459 41 R N 0.190 120.691 120.500 0.003 0.000 2.062 41 R HA 0.241 4.581 4.340 0.000 0.000 0.218 41 R C 1.298 177.413 176.300 -0.307 0.000 1.161 41 R CA 1.452 57.485 56.100 -0.112 0.000 0.994 41 R CB -0.841 29.417 30.300 -0.071 0.000 0.888 41 R HN 0.842 nan 8.270 nan 0.000 0.442 42 G N -0.609 108.099 108.800 -0.153 0.000 3.411 42 G HA2 0.061 4.021 3.960 0.000 0.000 0.186 42 G HA3 0.061 4.021 3.960 0.000 0.000 0.186 42 G C -0.474 174.552 174.900 0.210 0.000 1.766 42 G CA 0.088 45.120 45.100 -0.113 0.000 0.971 42 G HN 0.223 nan 8.290 nan 0.000 0.590 43 T N 0.506 115.145 114.554 0.143 0.000 3.377 43 T HA 0.294 4.644 4.350 0.000 0.000 0.270 43 T C 1.085 175.772 174.700 -0.022 0.000 1.586 43 T CA -0.394 61.768 62.100 0.104 0.000 1.487 43 T CB 1.157 70.054 68.868 0.048 0.000 0.994 43 T HN 0.404 nan 8.240 nan 0.000 0.689 44 K N 1.191 121.602 120.400 0.017 0.000 2.057 44 K HA 0.078 4.399 4.320 0.000 0.000 0.206 44 K C -0.427 175.940 176.600 -0.388 0.000 1.050 44 K CA 1.122 57.342 56.287 -0.112 0.000 0.935 44 K CB 0.201 32.762 32.500 0.102 0.000 0.715 44 K HN 0.321 nan 8.250 nan 0.000 0.439 45 F N 1.568 121.463 119.950 -0.091 0.000 2.496 45 F HA 0.334 4.861 4.527 0.000 0.000 0.341 45 F C -0.781 174.876 175.800 -0.237 0.000 1.134 45 F CA -0.988 56.909 58.000 -0.172 0.000 0.968 45 F CB 1.712 40.667 39.000 -0.074 0.000 1.205 45 F HN -0.305 nan 8.300 nan 0.000 0.436 46 K N 2.482 122.651 120.400 -0.385 0.000 2.349 46 K HA 0.501 4.821 4.320 0.000 0.000 0.288 46 K C 0.193 176.755 176.600 -0.063 0.000 1.058 46 K CA -0.471 55.613 56.287 -0.338 0.000 0.953 46 K CB 0.898 33.012 32.500 -0.644 0.000 0.997 46 K HN 0.693 nan 8.250 nan 0.000 0.477 47 A N 3.706 126.545 122.820 0.031 0.000 2.532 47 A HA 0.069 4.389 4.320 0.000 0.000 0.269 47 A C 0.968 178.662 177.584 0.184 0.000 1.079 47 A CA 0.496 52.558 52.037 0.042 0.000 0.800 47 A CB -0.541 18.422 19.000 -0.063 0.000 1.000 47 A HN 0.902 nan 8.150 nan 0.000 0.522 48 G N 1.229 110.156 108.800 0.211 0.000 2.803 48 G HA2 0.280 4.240 3.960 0.000 0.000 0.177 48 G HA3 0.280 4.240 3.960 0.000 0.000 0.177 48 G C 0.365 175.251 174.900 -0.023 0.000 1.629 48 G CA -0.108 45.075 45.100 0.139 0.000 1.077 48 G HN 0.864 nan 8.290 nan 0.000 0.556 49 Q N 0.052 119.809 119.800 -0.072 0.000 2.314 49 Q HA 0.432 4.772 4.340 0.000 0.000 0.257 49 Q C 0.838 176.790 176.000 -0.079 0.000 0.975 49 Q CA 0.553 56.308 55.803 -0.080 0.000 0.933 49 Q CB 0.462 29.149 28.738 -0.086 0.000 1.195 49 Q HN 1.091 nan 8.270 nan 0.000 0.426 50 G N 2.519 111.270 108.800 -0.082 0.000 2.157 50 G HA2 -0.222 3.738 3.960 0.000 0.000 0.248 50 G HA3 -0.222 3.738 3.960 0.000 0.000 0.248 50 G C -0.302 174.522 174.900 -0.126 0.000 0.979 50 G CA 0.104 45.152 45.100 -0.086 0.000 0.650 50 G HN 0.552 nan 8.290 nan 0.000 0.529 51 V N 1.241 121.062 119.914 -0.156 0.000 2.334 51 V HA 0.732 4.852 4.120 0.000 0.000 0.281 51 V C 1.142 177.014 176.094 -0.370 0.000 1.016 51 V CA -0.287 61.868 62.300 -0.241 0.000 0.832 51 V CB 1.034 32.748 31.823 -0.182 0.000 0.999 51 V HN 0.680 nan 8.190 nan 0.000 0.439 52 G N 3.638 112.010 108.800 -0.713 0.000 2.616 52 G HA2 0.543 4.503 3.960 0.000 0.000 0.268 52 G HA3 0.543 4.503 3.960 0.000 0.000 0.268 52 G C -0.496 173.782 174.900 -1.037 0.000 1.213 52 G CA -0.507 43.959 45.100 -1.057 0.000 0.926 52 G HN 0.651 nan 8.290 nan 0.000 0.523 53 M N 1.428 120.728 119.600 -0.499 0.000 2.150 53 M HA 0.397 4.877 4.480 0.000 0.000 0.255 53 M C 0.449 176.960 176.300 0.352 0.000 0.963 53 M CA -0.510 54.781 55.300 -0.014 0.000 1.033 53 M CB 0.872 33.435 32.600 -0.061 0.000 2.007 53 M HN 0.762 nan 8.290 nan 0.000 0.462 54 G N 2.518 111.695 108.800 0.629 0.000 2.771 54 G HA2 0.004 3.964 3.960 0.000 0.000 0.242 54 G HA3 0.004 3.964 3.960 0.000 0.000 0.242 54 G C 0.461 175.446 174.900 0.141 0.000 1.233 54 G CA -0.246 45.028 45.100 0.291 0.000 0.858 54 G HN 0.974 nan 8.290 nan 0.000 0.591 55 R N -0.095 120.456 120.500 0.085 0.000 2.133 55 R HA -0.143 4.197 4.340 0.000 0.000 0.247 55 R C 1.184 177.571 176.300 0.145 0.000 1.151 55 R CA 1.859 58.003 56.100 0.073 0.000 0.971 55 R CB -0.140 30.194 30.300 0.056 0.000 0.866 55 R HN 0.728 nan 8.270 nan 0.000 0.447 56 D N -0.664 119.844 120.400 0.180 0.000 3.072 56 D HA -0.028 4.612 4.640 0.000 0.000 0.250 56 D C -0.633 175.899 176.300 0.385 0.000 1.304 56 D CA -0.336 53.834 54.000 0.284 0.000 0.861 56 D CB -0.311 40.573 40.800 0.140 0.000 1.062 56 D HN 0.326 nan 8.370 nan 0.000 0.481 57 H N -1.789 117.320 119.070 0.064 0.000 2.971 57 H HA -0.190 4.366 4.556 0.000 0.000 0.281 57 H C 0.164 175.537 175.328 0.075 0.000 1.131 57 H CA 1.164 57.250 56.048 0.063 0.000 1.166 57 H CB -2.496 27.296 29.762 0.049 0.000 1.311 57 H HN 0.269 nan 8.280 nan 0.000 0.349 58 T N 0.691 115.364 114.554 0.198 0.000 2.802 58 T HA 0.471 4.821 4.350 0.000 0.000 0.305 58 T C 0.989 175.796 174.700 0.178 0.000 1.053 58 T CA -0.197 62.004 62.100 0.169 0.000 1.058 58 T CB 0.853 69.820 68.868 0.164 0.000 0.988 58 T HN 0.160 nan 8.240 nan 0.000 0.539 59 L N 2.672 123.984 121.223 0.148 0.000 2.409 59 L HA 0.608 4.948 4.340 0.000 0.000 0.272 59 L C -1.038 175.915 176.870 0.138 0.000 0.980 59 L CA -0.948 53.925 54.840 0.055 0.000 0.826 59 L CB 1.290 43.322 42.059 -0.046 0.000 1.268 59 L HN 0.651 nan 8.230 nan 0.000 0.407 60 F N 1.040 120.972 119.950 -0.030 0.000 2.631 60 F HA 0.906 5.433 4.527 0.000 0.000 0.328 60 F C -0.140 175.641 175.800 -0.031 0.000 1.067 60 F CA -1.499 56.483 58.000 -0.030 0.000 0.969 60 F CB 1.276 40.263 39.000 -0.020 0.000 1.332 60 F HN 0.355 nan 8.300 nan 0.000 0.490 61 A N 2.060 124.945 122.820 0.108 0.000 2.276 61 A HA 0.556 4.876 4.320 0.000 0.000 0.300 61 A C 0.564 178.189 177.584 0.069 0.000 1.235 61 A CA -0.507 51.539 52.037 0.016 0.000 0.867 61 A CB 0.221 19.237 19.000 0.026 0.000 1.137 61 A HN 0.819 nan 8.150 nan 0.000 0.527 62 L N 1.861 123.077 121.223 -0.011 0.000 2.072 62 L HA -0.002 4.338 4.340 0.000 0.000 0.205 62 L C 1.559 178.449 176.870 0.032 0.000 1.079 62 L CA 1.804 56.662 54.840 0.030 0.000 0.752 62 L CB -1.738 40.304 42.059 -0.028 0.000 0.906 62 L HN 0.790 nan 8.230 nan 0.000 0.436 63 S N -1.731 113.973 115.700 0.007 0.000 2.786 63 S HA 0.540 5.010 4.470 0.000 0.000 0.302 63 S C -0.669 173.936 174.600 0.008 0.000 1.080 63 S CA -0.894 57.310 58.200 0.007 0.000 0.925 63 S CB 1.191 64.388 63.200 -0.005 0.000 1.325 63 S HN 0.039 nan 8.310 nan 0.000 0.576 64 D N -1.060 119.343 120.400 0.005 0.000 2.494 64 D HA 0.845 5.485 4.640 0.000 0.000 0.259 64 D C 0.511 176.812 176.300 0.001 0.000 1.109 64 D CA 0.217 54.221 54.000 0.007 0.000 1.040 64 D CB 1.011 41.817 40.800 0.009 0.000 1.175 64 D HN 0.961 nan 8.370 nan 0.000 0.584 65 G N -0.840 107.963 108.800 0.004 0.000 2.278 65 G HA2 0.116 4.076 3.960 0.000 0.000 0.265 65 G HA3 0.116 4.076 3.960 0.000 0.000 0.265 65 G C -1.539 173.366 174.900 0.009 0.000 1.329 65 G CA -0.926 44.175 45.100 0.003 0.000 1.017 65 G HN 0.495 nan 8.290 nan 0.000 0.472 66 K N -0.036 120.369 120.400 0.008 0.000 2.221 66 K HA 0.663 4.983 4.320 0.000 0.000 0.258 66 K C -0.147 176.463 176.600 0.016 0.000 0.944 66 K CA -0.638 55.661 56.287 0.021 0.000 0.823 66 K CB 1.968 34.484 32.500 0.027 0.000 1.113 66 K HN 0.421 nan 8.250 nan 0.000 0.431 67 V N 4.064 124.000 119.914 0.038 0.000 2.614 67 V HA 0.195 4.315 4.120 0.000 0.000 0.291 67 V C -0.166 175.968 176.094 0.068 0.000 1.049 67 V CA -0.273 62.045 62.300 0.030 0.000 1.038 67 V CB 1.287 33.168 31.823 0.097 0.000 0.980 67 V HN 0.499 nan 8.190 nan 0.000 0.481 68 V N 4.708 124.603 119.914 -0.032 0.000 3.007 68 V HA 0.558 4.678 4.120 0.000 0.000 0.311 68 V C -1.086 174.935 176.094 -0.122 0.000 1.120 68 V CA -0.762 61.565 62.300 0.045 0.000 0.980 68 V CB 2.182 34.021 31.823 0.026 0.000 1.033 68 V HN 0.610 nan 8.190 nan 0.000 0.429 69 F N 3.047 123.037 119.950 0.067 0.000 2.477 69 F HA 0.679 5.206 4.527 0.000 0.000 0.335 69 F C -0.068 175.811 175.800 0.131 0.000 1.130 69 F CA -0.493 57.571 58.000 0.107 0.000 0.948 69 F CB 1.617 40.679 39.000 0.104 0.000 1.154 69 F HN 0.181 nan 8.300 nan 0.000 0.439 70 I N 4.253 124.976 120.570 0.255 0.000 2.410 70 I HA 0.268 4.438 4.170 0.000 0.000 0.286 70 I C -0.754 175.543 176.117 0.301 0.000 1.009 70 I CA -0.588 60.857 61.300 0.241 0.000 1.111 70 I CB 1.532 39.639 38.000 0.179 0.000 1.262 70 I HN 0.521 nan 8.210 nan 0.000 0.443 71 N N 7.389 126.227 118.700 0.230 0.000 2.524 71 N HA 0.243 4.983 4.740 0.000 0.000 0.261 71 N C -1.080 174.504 175.510 0.122 0.000 0.998 71 N CA -0.566 52.579 53.050 0.159 0.000 0.915 71 N CB 1.495 40.060 38.487 0.131 0.000 1.187 71 N HN 0.531 nan 8.380 nan 0.000 0.507 72 K N 2.017 122.499 120.400 0.135 0.000 2.263 72 K HA 0.213 4.533 4.320 0.000 0.000 0.282 72 K C 0.656 177.288 176.600 0.054 0.000 1.089 72 K CA -0.209 56.137 56.287 0.100 0.000 0.907 72 K CB 0.481 33.058 32.500 0.127 0.000 1.148 72 K HN 0.777 nan 8.250 nan 0.000 0.470 73 G N 4.475 113.298 108.800 0.037 0.000 2.449 73 G HA2 -0.348 3.612 3.960 0.000 0.000 0.304 73 G HA3 -0.348 3.612 3.960 0.000 0.000 0.304 73 G C 0.102 175.001 174.900 -0.002 0.000 0.962 73 G CA 0.966 46.077 45.100 0.018 0.000 0.943 73 G HN 0.772 nan 8.290 nan 0.000 0.514 74 K N -2.616 117.774 120.400 -0.018 0.000 2.147 74 K HA -0.281 4.039 4.320 0.000 0.000 0.295 74 K C 2.066 178.614 176.600 -0.087 0.000 1.670 74 K CA 2.106 58.352 56.287 -0.068 0.000 0.554 74 K CB -1.726 30.740 32.500 -0.056 0.000 0.875 74 K HN 1.840 nan 8.250 nan 0.000 0.734 75 G N 0.409 109.151 108.800 -0.096 0.000 2.951 75 G HA2 -0.285 3.675 3.960 0.000 0.000 0.235 75 G HA3 -0.285 3.675 3.960 0.000 0.000 0.235 75 G C 0.345 175.164 174.900 -0.135 0.000 1.076 75 G CA 2.104 47.150 45.100 -0.091 0.000 0.799 75 G HN 1.686 nan 8.290 nan 0.000 0.577 76 A N -0.472 122.252 122.820 -0.160 0.000 2.437 76 A HA 0.799 5.119 4.320 0.000 0.000 0.293 76 A C -0.190 177.163 177.584 -0.385 0.000 1.038 76 A CA -0.425 51.445 52.037 -0.278 0.000 0.708 76 A CB 1.434 20.387 19.000 -0.077 0.000 1.251 76 A HN 0.396 nan 8.150 nan 0.000 0.409 77 R N 0.544 120.601 120.500 -0.738 0.000 2.888 77 R HA 0.847 5.187 4.340 0.000 0.000 0.266 77 R C -1.681 174.104 176.300 -0.857 0.000 1.020 77 R CA -0.436 55.326 56.100 -0.562 0.000 0.963 77 R CB 1.647 31.493 30.300 -0.757 0.000 1.197 77 R HN 0.614 nan 8.270 nan 0.000 0.481 78 F N 0.147 120.163 119.950 0.110 0.000 2.654 78 F HA 0.543 5.070 4.527 0.000 0.000 0.308 78 F C -0.236 175.507 175.800 -0.096 0.000 1.108 78 F CA -0.800 57.222 58.000 0.036 0.000 0.957 78 F CB 1.720 40.706 39.000 -0.022 0.000 1.309 78 F HN 0.143 nan 8.300 nan 0.000 0.446 79 I N 1.515 122.075 120.570 -0.016 0.000 2.466 79 I HA 0.539 4.709 4.170 0.000 0.000 0.289 79 I C -0.679 175.337 176.117 -0.168 0.000 1.026 79 I CA -0.313 60.775 61.300 -0.354 0.000 1.078 79 I CB 2.048 39.730 38.000 -0.529 0.000 1.249 79 I HN 0.510 nan 8.210 nan 0.000 0.429 80 S N 5.928 121.524 115.700 -0.174 0.000 2.715 80 S HA 0.703 5.173 4.470 0.000 0.000 0.307 80 S C -0.414 174.121 174.600 -0.108 0.000 1.119 80 S CA -0.618 57.517 58.200 -0.108 0.000 0.937 80 S CB 2.316 65.470 63.200 -0.077 0.000 1.150 80 S HN 0.430 nan 8.310 nan 0.000 0.521 81 I N 1.458 121.983 120.570 -0.075 0.000 2.623 81 I HA 0.272 4.442 4.170 0.000 0.000 0.275 81 I C -0.115 175.981 176.117 -0.034 0.000 1.108 81 I CA -0.028 61.240 61.300 -0.054 0.000 1.120 81 I CB 1.123 39.092 38.000 -0.052 0.000 1.249 81 I HN 0.586 nan 8.210 nan 0.000 0.500 82 E N 4.765 124.951 120.200 -0.023 0.000 2.975 82 E HA 0.246 4.596 4.350 0.000 0.000 0.301 82 E C 0.872 177.468 176.600 -0.006 0.000 1.554 82 E CA -0.379 56.013 56.400 -0.013 0.000 1.716 82 E CB 0.208 29.905 29.700 -0.004 0.000 1.365 82 E HN 0.740 nan 8.360 nan 0.000 0.469 83 A N 0.924 123.738 122.820 -0.009 0.000 2.624 83 A HA -0.129 4.191 4.320 0.000 0.000 0.224 83 A C 1.376 178.960 177.584 0.001 0.000 1.207 83 A CA 0.988 53.023 52.037 -0.004 0.000 1.019 83 A CB 0.218 19.214 19.000 -0.007 0.000 0.987 83 A HN 0.566 nan 8.150 nan 0.000 0.487 84 A N 0.867 123.690 122.820 0.004 0.000 1.831 84 A HA 0.177 4.497 4.320 0.000 0.000 0.213 84 A C 1.277 178.864 177.584 0.004 0.000 1.223 84 A CA 1.495 53.536 52.037 0.006 0.000 0.604 84 A CB -0.714 18.291 19.000 0.009 0.000 0.878 84 A HN 1.083 nan 8.150 nan 0.000 0.450 85 Q N 0.000 119.802 119.800 0.004 0.000 2.315 85 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 85 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 85 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481