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 1utv_1_A DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG K 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.728 174.700 0.047 0.000 0.000 5 T CA 0.000 62.121 62.100 0.035 0.000 0.000 5 T CB 0.000 68.880 68.868 0.021 0.000 0.000 6 N N 1.245 119.976 118.700 0.052 0.000 2.378 6 N HA 0.385 5.124 4.740 -0.001 0.000 0.243 6 N C -0.256 175.309 175.510 0.092 0.000 1.137 6 N CA -0.199 52.891 53.050 0.068 0.000 0.862 6 N CB 0.332 38.850 38.487 0.053 0.000 1.116 6 N HN 0.279 nan 8.380 nan 0.000 0.499 7 S N 0.042 115.806 115.700 0.108 0.000 2.593 7 S HA 0.006 4.475 4.470 -0.001 0.000 0.269 7 S C -0.063 174.650 174.600 0.188 0.000 1.334 7 S CA -0.370 57.914 58.200 0.140 0.000 1.015 7 S CB 0.843 64.140 63.200 0.162 0.000 0.912 7 S HN 0.289 nan 8.310 nan 0.000 0.541 8 D N 0.401 120.913 120.400 0.186 0.000 2.368 8 D HA 0.380 5.019 4.640 -0.001 0.000 0.240 8 D C -0.383 176.018 176.300 0.168 0.000 1.169 8 D CA 0.030 54.105 54.000 0.125 0.000 0.906 8 D CB 0.345 41.170 40.800 0.042 0.000 1.187 8 D HN 0.322 nan 8.370 nan 0.000 0.435 9 F N -0.259 119.680 119.950 -0.018 0.000 2.640 9 F HA 0.654 5.181 4.527 -0.000 0.000 0.324 9 F C -0.908 174.809 175.800 -0.139 0.000 1.077 9 F CA -1.232 56.697 58.000 -0.119 0.000 0.965 9 F CB 0.748 39.696 39.000 -0.087 0.000 1.351 9 F HN 0.105 nan 8.300 nan 0.000 0.487 10 V N -0.332 119.599 119.914 0.028 0.000 2.769 10 V HA 0.876 4.995 4.120 -0.001 0.000 0.312 10 V C -1.253 174.913 176.094 0.121 0.000 1.061 10 V CA -1.074 61.197 62.300 -0.048 0.000 0.931 10 V CB 1.295 33.027 31.823 -0.151 0.000 1.010 10 V HN 0.862 nan 8.190 nan 0.000 0.433 11 V N 4.684 124.639 119.914 0.069 0.000 2.417 11 V HA 0.606 4.725 4.120 -0.001 0.000 0.291 11 V C -0.351 175.741 176.094 -0.004 0.000 1.024 11 V CA -0.254 62.093 62.300 0.078 0.000 0.861 11 V CB 1.285 33.176 31.823 0.113 0.000 0.985 11 V HN 0.818 nan 8.190 nan 0.000 0.436 12 I N 4.649 125.223 120.570 0.007 0.000 2.478 12 I HA 0.462 4.631 4.170 -0.001 0.000 0.287 12 I C -0.264 175.876 176.117 0.038 0.000 1.042 12 I CA -0.374 60.925 61.300 -0.002 0.000 1.067 12 I CB 1.837 39.825 38.000 -0.020 0.000 1.233 12 I HN 0.480 nan 8.210 nan 0.000 0.431 13 K N 5.445 125.895 120.400 0.084 0.000 2.265 13 K HA 0.753 5.072 4.320 -0.001 0.000 0.267 13 K C -0.483 176.166 176.600 0.082 0.000 0.994 13 K CA -0.567 55.780 56.287 0.100 0.000 0.860 13 K CB 1.532 34.132 32.500 0.166 0.000 1.099 13 K HN 0.721 nan 8.250 nan 0.000 0.448 14 A N 5.252 128.100 122.820 0.046 0.000 2.454 14 A HA 0.219 4.539 4.320 -0.001 0.000 0.260 14 A C 0.574 178.179 177.584 0.034 0.000 1.106 14 A CA -0.266 51.791 52.037 0.033 0.000 0.780 14 A CB -0.023 18.987 19.000 0.016 0.000 1.044 14 A HN 0.911 nan 8.150 nan 0.000 0.498 15 L N 1.636 122.881 121.223 0.036 0.000 2.640 15 L HA 0.230 4.570 4.340 -0.001 0.000 0.230 15 L C 0.747 177.626 176.870 0.015 0.000 1.123 15 L CA 0.252 55.108 54.840 0.027 0.000 0.900 15 L CB -0.490 41.591 42.059 0.037 0.000 1.146 15 L HN 0.959 nan 8.230 nan 0.000 0.484 16 E N -2.276 117.932 120.200 0.013 0.000 2.437 16 E HA 0.253 4.603 4.350 -0.001 0.000 0.280 16 E C -1.545 175.058 176.600 0.005 0.000 1.044 16 E CA -0.977 55.427 56.400 0.007 0.000 0.826 16 E CB 1.034 30.739 29.700 0.007 0.000 1.358 16 E HN -0.226 nan 8.360 nan 0.000 0.459 17 D N 0.011 120.413 120.400 0.002 0.000 2.399 17 D HA 0.340 4.979 4.640 -0.001 0.000 0.241 17 D C 0.931 177.229 176.300 -0.002 0.000 1.133 17 D CA 1.828 55.828 54.000 -0.000 0.000 0.890 17 D CB 1.126 41.925 40.800 -0.001 0.000 1.201 17 D HN 0.860 nan 8.370 nan 0.000 0.432 18 G N 0.754 109.550 108.800 -0.006 0.000 2.136 18 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.242 18 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.242 18 G C 0.346 175.237 174.900 -0.015 0.000 0.989 18 G CA 0.030 45.123 45.100 -0.011 0.000 0.682 18 G HN 0.486 nan 8.290 nan 0.000 0.522 19 V N 0.745 120.651 119.914 -0.014 0.000 2.763 19 V HA 0.174 4.293 4.120 -0.001 0.000 0.306 19 V C 0.813 176.884 176.094 -0.039 0.000 1.059 19 V CA 0.289 62.577 62.300 -0.020 0.000 1.138 19 V CB 1.081 32.897 31.823 -0.011 0.000 0.940 19 V HN 0.453 nan 8.190 nan 0.000 0.489 20 N N 2.915 121.582 118.700 -0.055 0.000 2.407 20 N HA 0.428 5.167 4.740 -0.001 0.000 0.277 20 N C -1.231 174.210 175.510 -0.114 0.000 0.995 20 N CA -0.516 52.477 53.050 -0.094 0.000 0.903 20 N CB 2.171 40.593 38.487 -0.108 0.000 1.218 20 N HN 0.389 nan 8.380 nan 0.000 0.487 21 V N 4.693 124.534 119.914 -0.121 0.000 2.333 21 V HA 0.406 4.525 4.120 -0.001 0.000 0.274 21 V C 0.101 176.078 176.094 -0.195 0.000 1.028 21 V CA -0.411 61.813 62.300 -0.125 0.000 0.851 21 V CB 0.620 32.398 31.823 -0.076 0.000 1.000 21 V HN 0.526 nan 8.190 nan 0.000 0.456 22 I N 4.117 124.525 120.570 -0.271 0.000 2.362 22 I HA 0.547 4.716 4.170 -0.001 0.000 0.289 22 I C 0.904 176.802 176.117 -0.364 0.000 0.994 22 I CA -0.279 60.745 61.300 -0.459 0.000 1.158 22 I CB 1.735 39.246 38.000 -0.816 0.000 1.315 22 I HN 0.651 nan 8.210 nan 0.000 0.451 23 G N 6.846 115.406 108.800 -0.399 0.000 2.333 23 G HA2 0.555 4.514 3.960 -0.001 0.000 0.290 23 G HA3 0.555 4.514 3.960 -0.001 0.000 0.290 23 G C -0.735 173.941 174.900 -0.374 0.000 1.150 23 G CA -0.340 44.542 45.100 -0.363 0.000 0.895 23 G HN 0.267 nan 8.290 nan 0.000 0.444 24 L N 2.188 123.415 121.223 0.006 0.000 2.307 24 L HA 0.374 4.713 4.340 -0.001 0.000 0.282 24 L C 1.326 178.398 176.870 0.336 0.000 1.051 24 L CA -0.447 54.506 54.840 0.188 0.000 0.804 24 L CB 1.552 43.729 42.059 0.198 0.000 1.197 24 L HN 0.662 nan 8.230 nan 0.000 0.431 25 T N 0.654 115.436 114.554 0.379 0.000 2.902 25 T HA 0.166 4.516 4.350 -0.001 0.000 0.301 25 T C 0.422 175.244 174.700 0.203 0.000 1.012 25 T CA -0.569 61.734 62.100 0.340 0.000 1.151 25 T CB 0.239 69.255 68.868 0.247 0.000 0.946 25 T HN 0.564 nan 8.240 nan 0.000 0.542 26 R N 1.763 122.355 120.500 0.154 0.000 2.643 26 R HA 0.492 4.832 4.340 -0.001 0.000 0.270 26 R C 0.895 177.227 176.300 0.053 0.000 1.061 26 R CA 1.099 57.246 56.100 0.078 0.000 1.107 26 R CB -0.385 29.930 30.300 0.026 0.000 0.999 26 R HN 1.220 nan 8.270 nan 0.000 0.460 27 G N 1.004 109.824 108.800 0.034 0.000 2.352 27 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.324 27 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.324 27 G C 0.133 175.049 174.900 0.026 0.000 1.249 27 G CA -0.125 44.989 45.100 0.022 0.000 1.053 27 G HN 0.732 nan 8.290 nan 0.000 0.492 28 A N -0.718 122.115 122.820 0.022 0.000 1.969 28 A HA 0.303 4.622 4.320 -0.001 0.000 0.218 28 A C 1.101 178.702 177.584 0.027 0.000 1.169 28 A CA 2.546 54.595 52.037 0.020 0.000 0.635 28 A CB -0.396 18.613 19.000 0.015 0.000 0.810 28 A HN 0.890 nan 8.150 nan 0.000 0.445 29 D N -0.808 119.615 120.400 0.038 0.000 2.210 29 D HA 0.461 5.100 4.640 -0.001 0.000 0.249 29 D C -0.866 175.473 176.300 0.066 0.000 1.062 29 D CA 0.258 54.285 54.000 0.046 0.000 0.891 29 D CB 1.018 41.848 40.800 0.050 0.000 1.186 29 D HN -0.031 nan 8.370 nan 0.000 0.432 30 T N 4.080 118.672 114.554 0.063 0.000 3.060 30 T HA 0.383 4.733 4.350 -0.001 0.000 0.367 30 T C -0.071 174.683 174.700 0.090 0.000 1.229 30 T CA -0.774 61.381 62.100 0.090 0.000 1.104 30 T CB 0.235 69.150 68.868 0.077 0.000 1.083 30 T HN 0.405 nan 8.240 nan 0.000 0.524 31 R N 0.811 121.389 120.500 0.131 0.000 2.950 31 R HA 0.726 5.065 4.340 -0.001 0.000 0.253 31 R C -1.229 175.247 176.300 0.293 0.000 1.168 31 R CA -0.939 55.225 56.100 0.107 0.000 1.014 31 R CB 0.872 31.208 30.300 0.061 0.000 1.228 31 R HN 0.071 nan 8.270 nan 0.000 0.487 32 F N 1.900 121.871 119.950 0.035 0.000 2.427 32 F HA 0.211 4.738 4.527 -0.001 0.000 0.352 32 F C 1.263 177.091 175.800 0.047 0.000 1.100 32 F CA -0.838 57.157 58.000 -0.009 0.000 1.191 32 F CB 0.919 39.896 39.000 -0.038 0.000 1.128 32 F HN 0.810 nan 8.300 nan 0.000 0.533 33 H N -0.350 118.861 119.070 0.234 0.000 2.681 33 H HA 0.224 4.779 4.556 -0.001 0.000 0.268 33 H C -0.291 175.146 175.328 0.181 0.000 0.967 33 H CA 0.356 56.506 56.048 0.169 0.000 1.233 33 H CB 0.294 30.137 29.762 0.134 0.000 1.445 33 H HN 0.564 nan 8.280 nan 0.000 0.494 34 H N -0.371 118.531 119.070 -0.280 0.000 3.085 34 H HA 0.501 5.057 4.556 -0.001 0.000 0.356 34 H C -1.652 173.531 175.328 -0.241 0.000 1.178 34 H CA -0.743 55.221 56.048 -0.139 0.000 1.214 34 H CB 2.132 31.885 29.762 -0.015 0.000 1.881 34 H HN 0.178 nan 8.280 nan 0.000 0.538 35 S N 3.252 118.459 115.700 -0.821 0.000 2.530 35 S HA 0.274 4.744 4.470 -0.001 0.000 0.322 35 S C -0.951 173.234 174.600 -0.692 0.000 1.085 35 S CA -0.695 57.142 58.200 -0.605 0.000 1.096 35 S CB 0.685 63.655 63.200 -0.384 0.000 0.988 35 S HN 0.642 nan 8.310 nan 0.000 0.466 36 E N 3.475 123.477 120.200 -0.330 0.000 2.167 36 E HA 0.380 4.729 4.350 -0.001 0.000 0.284 36 E C -0.959 175.593 176.600 -0.080 0.000 1.016 36 E CA -0.428 55.925 56.400 -0.078 0.000 0.817 36 E CB 0.513 30.287 29.700 0.124 0.000 1.080 36 E HN 0.274 nan 8.360 nan 0.000 0.397 37 K N 3.620 123.983 120.400 -0.062 0.000 2.258 37 K HA 0.407 4.727 4.320 -0.001 0.000 0.284 37 K C -0.786 175.802 176.600 -0.019 0.000 1.051 37 K CA -0.124 56.136 56.287 -0.045 0.000 0.923 37 K CB 0.595 33.071 32.500 -0.039 0.000 1.046 37 K HN 0.494 nan 8.250 nan 0.000 0.474 38 L N 2.494 123.706 121.223 -0.018 0.000 2.346 38 L HA 0.468 4.807 4.340 -0.001 0.000 0.276 38 L C -0.264 176.603 176.870 -0.005 0.000 1.006 38 L CA -1.170 53.666 54.840 -0.008 0.000 0.817 38 L CB 1.827 43.884 42.059 -0.005 0.000 1.272 38 L HN 0.458 nan 8.230 nan 0.000 0.421 39 D N 1.447 121.846 120.400 -0.002 0.000 2.348 39 D HA 0.133 4.772 4.640 -0.001 0.000 0.249 39 D C -0.071 176.231 176.300 0.003 0.000 1.110 39 D CA -0.519 53.481 54.000 -0.000 0.000 0.967 39 D CB 1.310 42.109 40.800 -0.000 0.000 1.139 39 D HN 0.322 nan 8.370 nan 0.000 0.466 40 K N 0.129 120.531 120.400 0.003 0.000 2.491 40 K HA 0.116 4.435 4.320 -0.001 0.000 0.279 40 K C 0.925 177.528 176.600 0.005 0.000 1.026 40 K CA 0.959 57.249 56.287 0.005 0.000 1.070 40 K CB -0.073 32.429 32.500 0.003 0.000 0.887 40 K HN 0.624 nan 8.250 nan 0.000 0.481 41 G N 2.971 111.777 108.800 0.009 0.000 2.258 41 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.233 41 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.233 41 G C -0.326 174.581 174.900 0.012 0.000 1.006 41 G CA 0.147 45.252 45.100 0.008 0.000 0.620 41 G HN 0.694 nan 8.290 nan 0.000 0.511 42 E N 0.224 120.430 120.200 0.011 0.000 2.383 42 E HA 0.480 4.829 4.350 -0.001 0.000 0.264 42 E C -0.261 176.349 176.600 0.017 0.000 1.050 42 E CA -0.206 56.200 56.400 0.010 0.000 0.896 42 E CB 2.092 31.795 29.700 0.006 0.000 0.982 42 E HN 0.144 nan 8.360 nan 0.000 0.424 43 V N 3.405 123.328 119.914 0.015 0.000 2.495 43 V HA 0.277 4.397 4.120 -0.001 0.000 0.298 43 V C -0.691 175.406 176.094 0.006 0.000 1.031 43 V CA -0.814 61.498 62.300 0.021 0.000 0.871 43 V CB 1.538 33.378 31.823 0.028 0.000 0.988 43 V HN 0.423 nan 8.190 nan 0.000 0.432 44 L N 6.481 127.708 121.223 0.005 0.000 2.333 44 L HA 0.702 5.041 4.340 -0.001 0.000 0.280 44 L C -0.808 176.057 176.870 -0.009 0.000 1.004 44 L CA 0.066 54.901 54.840 -0.008 0.000 0.820 44 L CB 1.462 43.516 42.059 -0.010 0.000 1.247 44 L HN 0.560 nan 8.230 nan 0.000 0.416 45 I N 5.445 125.995 120.570 -0.033 0.000 2.354 45 I HA 0.733 4.902 4.170 -0.001 0.000 0.286 45 I C -0.180 175.904 176.117 -0.055 0.000 1.007 45 I CA -0.136 61.140 61.300 -0.040 0.000 1.167 45 I CB 1.607 39.517 38.000 -0.150 0.000 1.320 45 I HN 0.720 nan 8.210 nan 0.000 0.458 46 A N 5.920 128.736 122.820 -0.006 0.000 2.393 46 A HA 0.717 5.036 4.320 -0.001 0.000 0.306 46 A C -0.683 176.873 177.584 -0.047 0.000 1.050 46 A CA -0.629 51.381 52.037 -0.045 0.000 0.724 46 A CB 1.184 20.140 19.000 -0.074 0.000 1.248 46 A HN 0.657 nan 8.150 nan 0.000 0.424 47 Q N 0.461 120.242 119.800 -0.031 0.000 2.212 47 Q HA 0.491 4.831 4.340 -0.001 0.000 0.238 47 Q C -1.188 174.748 176.000 -0.107 0.000 0.955 47 Q CA -0.393 55.408 55.803 -0.003 0.000 0.906 47 Q CB 1.083 29.866 28.738 0.075 0.000 1.215 47 Q HN 0.649 nan 8.270 nan 0.000 0.478 48 F N 0.975 120.979 119.950 0.090 0.000 2.484 48 F HA 0.200 4.727 4.527 -0.001 0.000 0.360 48 F C 1.005 176.842 175.800 0.062 0.000 1.101 48 F CA 0.132 58.175 58.000 0.071 0.000 1.251 48 F CB 0.850 39.880 39.000 0.050 0.000 1.132 48 F HN 0.470 nan 8.300 nan 0.000 0.570 49 T N -1.620 113.091 114.554 0.262 0.000 2.778 49 T HA 0.265 4.615 4.350 -0.001 0.000 0.293 49 T C 0.807 175.549 174.700 0.071 0.000 1.144 49 T CA -0.675 61.509 62.100 0.140 0.000 1.010 49 T CB 1.348 70.291 68.868 0.126 0.000 1.325 49 T HN 0.639 nan 8.240 nan 0.000 0.515 50 E N -0.097 120.093 120.200 -0.018 0.000 2.114 50 E HA -0.292 4.058 4.350 -0.001 0.000 0.199 50 E C 1.405 177.830 176.600 -0.291 0.000 1.008 50 E CA 2.006 58.301 56.400 -0.176 0.000 0.810 50 E CB -0.282 29.244 29.700 -0.290 0.000 0.739 50 E HN 0.787 nan 8.360 nan 0.000 0.456 51 H N -1.397 117.643 119.070 -0.050 0.000 2.544 51 H HA 0.168 4.723 4.556 -0.001 0.000 0.269 51 H C -0.154 175.127 175.328 -0.079 0.000 0.970 51 H CA 1.017 56.969 56.048 -0.161 0.000 1.219 51 H CB 0.758 30.296 29.762 -0.375 0.000 1.421 51 H HN -0.082 nan 8.280 nan 0.000 0.555 52 T N -0.042 114.634 114.554 0.203 0.000 2.833 52 T HA 0.194 4.543 4.350 -0.001 0.000 0.297 52 T C 0.453 175.373 174.700 0.367 0.000 1.015 52 T CA -0.469 61.863 62.100 0.387 0.000 0.963 52 T CB 1.260 70.376 68.868 0.413 0.000 0.955 52 T HN 0.281 nan 8.240 nan 0.000 0.449 53 S N 0.988 116.866 115.700 0.297 0.000 2.559 53 S HA 0.663 5.132 4.470 -0.001 0.000 0.226 53 S C 0.471 175.185 174.600 0.190 0.000 1.000 53 S CA -0.396 57.914 58.200 0.183 0.000 0.948 53 S CB 0.494 63.717 63.200 0.039 0.000 0.870 53 S HN 0.851 nan 8.310 nan 0.000 0.497 54 A N 0.827 123.862 122.820 0.359 0.000 2.589 54 A HA 0.785 5.104 4.320 -0.001 0.000 0.296 54 A C -1.518 176.240 177.584 0.290 0.000 1.062 54 A CA -0.739 51.513 52.037 0.358 0.000 0.686 54 A CB 1.024 20.130 19.000 0.175 0.000 1.282 54 A HN 0.365 nan 8.150 nan 0.000 0.404 55 I N 1.316 122.025 120.570 0.232 0.000 2.499 55 I HA 0.418 4.587 4.170 -0.001 0.000 0.288 55 I C -0.218 175.911 176.117 0.020 0.000 1.048 55 I CA -0.417 60.916 61.300 0.054 0.000 1.062 55 I CB 2.208 40.177 38.000 -0.051 0.000 1.238 55 I HN 0.684 nan 8.210 nan 0.000 0.426 56 K N 5.881 126.251 120.400 -0.049 0.000 2.206 56 K HA 0.689 5.009 4.320 -0.001 0.000 0.264 56 K C -1.446 175.105 176.600 -0.083 0.000 0.967 56 K CA -0.541 55.719 56.287 -0.044 0.000 0.844 56 K CB 1.820 34.303 32.500 -0.028 0.000 1.099 56 K HN 0.396 nan 8.250 nan 0.000 0.441 57 V N 5.247 125.134 119.914 -0.046 0.000 2.357 57 V HA 0.426 4.545 4.120 -0.001 0.000 0.284 57 V C -0.260 175.816 176.094 -0.031 0.000 1.018 57 V CA -0.803 61.468 62.300 -0.049 0.000 0.841 57 V CB 1.146 32.948 31.823 -0.035 0.000 0.991 57 V HN 0.766 nan 8.190 nan 0.000 0.437 58 R N 3.142 123.619 120.500 -0.039 0.000 2.460 58 R HA 0.782 5.122 4.340 -0.001 0.000 0.303 58 R C 0.398 176.689 176.300 -0.014 0.000 0.968 58 R CA -0.027 56.063 56.100 -0.017 0.000 0.889 58 R CB 1.930 32.223 30.300 -0.012 0.000 1.123 58 R HN 1.096 nan 8.270 nan 0.000 0.455 59 G N 1.852 110.651 108.800 -0.002 0.000 2.603 59 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.686 59 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.686 59 G C -1.151 173.753 174.900 0.008 0.000 1.286 59 G CA -1.026 44.075 45.100 0.002 0.000 0.871 59 G HN 0.453 nan 8.290 nan 0.000 0.568 60 K N 0.465 120.873 120.400 0.014 0.000 2.316 60 K HA 0.591 4.911 4.320 -0.001 0.000 0.289 60 K C 0.339 176.958 176.600 0.033 0.000 1.070 60 K CA 0.570 56.871 56.287 0.024 0.000 0.928 60 K CB 1.116 33.629 32.500 0.023 0.000 1.039 60 K HN 1.228 nan 8.250 nan 0.000 0.480 61 A N 3.328 126.175 122.820 0.046 0.000 2.549 61 A HA 0.343 4.663 4.320 -0.001 0.000 0.297 61 A C -2.048 175.604 177.584 0.112 0.000 1.061 61 A CA -0.743 51.332 52.037 0.064 0.000 0.690 61 A CB 0.893 19.910 19.000 0.027 0.000 1.287 61 A HN 0.683 nan 8.150 nan 0.000 0.402 62 Y N 1.715 122.015 120.300 0.001 0.000 2.328 62 Y HA 0.731 5.280 4.550 -0.001 0.000 0.337 62 Y C -0.815 175.087 175.900 0.005 0.000 1.008 62 Y CA -0.691 57.412 58.100 0.004 0.000 1.129 62 Y CB 0.802 39.265 38.460 0.005 0.000 1.185 62 Y HN 0.523 nan 8.280 nan 0.000 0.476 63 I N 6.362 126.600 120.570 -0.554 0.000 2.436 63 I HA 0.326 4.496 4.170 -0.001 0.000 0.289 63 I C -1.085 174.729 176.117 -0.505 0.000 1.010 63 I CA -0.708 60.354 61.300 -0.395 0.000 1.098 63 I CB 1.986 39.873 38.000 -0.189 0.000 1.266 63 I HN 0.545 nan 8.210 nan 0.000 0.434 64 Q N 4.834 124.431 119.800 -0.338 0.000 2.322 64 Q HA 0.590 4.929 4.340 -0.001 0.000 0.265 64 Q C -0.412 175.484 176.000 -0.173 0.000 0.985 64 Q CA -0.762 54.896 55.803 -0.241 0.000 0.849 64 Q CB 2.585 31.238 28.738 -0.141 0.000 1.274 64 Q HN 0.757 nan 8.270 nan 0.000 0.449 65 T N -2.039 112.410 114.554 -0.175 0.000 2.831 65 T HA 0.366 4.715 4.350 -0.001 0.000 0.287 65 T C 0.705 175.248 174.700 -0.261 0.000 1.070 65 T CA -0.874 61.090 62.100 -0.227 0.000 1.010 65 T CB 1.324 70.091 68.868 -0.168 0.000 1.264 65 T HN 0.745 nan 8.240 nan 0.000 0.532 66 R N -0.277 119.988 120.500 -0.392 0.000 2.193 66 R HA -0.067 4.272 4.340 -0.001 0.000 0.229 66 R C 1.127 177.218 176.300 -0.348 0.000 1.110 66 R CA 1.538 57.396 56.100 -0.404 0.000 0.988 66 R CB -0.600 29.412 30.300 -0.481 0.000 0.871 66 R HN 0.712 nan 8.270 nan 0.000 0.458 67 H N -0.699 118.335 119.070 -0.060 0.000 2.539 67 H HA 0.375 4.930 4.556 -0.001 0.000 0.269 67 H C 0.853 176.158 175.328 -0.038 0.000 0.980 67 H CA 0.715 56.739 56.048 -0.040 0.000 1.152 67 H CB 0.870 30.614 29.762 -0.029 0.000 1.407 67 H HN 0.522 nan 8.280 nan 0.000 0.564 68 G N 0.106 108.915 108.800 0.015 0.000 2.278 68 G HA2 0.091 4.051 3.960 -0.001 0.000 0.265 68 G HA3 0.091 4.051 3.960 -0.001 0.000 0.265 68 G C -1.125 173.747 174.900 -0.048 0.000 1.329 68 G CA -0.330 44.770 45.100 0.000 0.000 1.017 68 G HN 0.387 nan 8.290 nan 0.000 0.472 69 V N -1.624 118.262 119.914 -0.046 0.000 3.001 69 V HA 0.971 5.091 4.120 -0.001 0.000 0.314 69 V C -0.218 175.822 176.094 -0.089 0.000 1.099 69 V CA -0.702 61.520 62.300 -0.130 0.000 0.989 69 V CB 1.772 33.529 31.823 -0.110 0.000 1.040 69 V HN 1.820 nan 8.190 nan 0.000 0.434 70 I N 0.475 120.951 120.570 -0.158 0.000 2.882 70 I HA 0.544 4.714 4.170 -0.001 0.000 0.298 70 I C -1.210 174.871 176.117 -0.059 0.000 1.462 70 I CA -0.289 60.974 61.300 -0.062 0.000 1.000 70 I CB 2.475 40.450 38.000 -0.042 0.000 1.340 70 I HN 0.911 nan 8.210 nan 0.000 0.462 71 E N 3.649 123.863 120.200 0.024 0.000 2.176 71 E HA 0.385 4.735 4.350 -0.001 0.000 0.267 71 E C -0.888 175.731 176.600 0.030 0.000 0.893 71 E CA -0.618 55.816 56.400 0.058 0.000 0.761 71 E CB 1.907 31.673 29.700 0.111 0.000 1.133 71 E HN 0.587 nan 8.360 nan 0.000 0.409 72 S N 2.308 118.021 115.700 0.022 0.000 2.601 72 S HA 0.234 4.703 4.470 -0.001 0.000 0.271 72 S C 0.442 175.057 174.600 0.024 0.000 1.305 72 S CA -0.423 57.787 58.200 0.016 0.000 1.022 72 S CB 1.230 64.434 63.200 0.006 0.000 0.940 72 S HN 0.631 nan 8.310 nan 0.000 0.525 73 E N 0.472 120.684 120.200 0.019 0.000 2.801 73 E HA 0.213 4.563 4.350 -0.001 0.000 0.212 73 E C 0.623 177.232 176.600 0.016 0.000 0.963 73 E CA -0.320 56.092 56.400 0.020 0.000 1.247 73 E CB 0.740 30.453 29.700 0.020 0.000 1.076 73 E HN 0.814 nan 8.360 nan 0.000 0.504 74 G N 2.360 111.168 108.800 0.014 0.000 2.503 74 G HA2 0.326 4.286 3.960 -0.001 0.000 0.257 74 G HA3 0.326 4.286 3.960 -0.001 0.000 0.257 74 G C -0.031 174.876 174.900 0.013 0.000 1.214 74 G CA 0.284 45.393 45.100 0.014 0.000 0.839 74 G HN 0.061 nan 8.290 nan 0.000 0.559 75 K N 0.000 120.408 120.400 0.014 0.000 0.000 75 K HA 0.000 4.319 4.320 -0.001 0.000 0.000 75 K CA 0.000 56.295 56.287 0.013 0.000 0.000 75 K CB 0.000 32.507 32.500 0.012 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000