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 1gtn_1_R DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 0.000 174.732 174.700 0.053 0.000 0.000 5 T CA 0.000 62.126 62.100 0.042 0.000 0.000 5 T CB 0.000 68.884 68.868 0.027 0.000 0.000 6 N N 1.468 120.204 118.700 0.060 0.000 2.458 6 N HA 0.419 5.159 4.740 -0.000 0.000 0.274 6 N C -0.514 175.054 175.510 0.097 0.000 1.242 6 N CA -0.191 52.903 53.050 0.074 0.000 0.904 6 N CB 0.595 39.115 38.487 0.056 0.000 1.206 6 N HN 0.387 nan 8.380 nan 0.000 0.510 7 S N -0.051 115.720 115.700 0.118 0.000 2.592 7 S HA 0.109 4.579 4.470 -0.000 0.000 0.271 7 S C 0.005 174.719 174.600 0.191 0.000 1.326 7 S CA -0.511 57.775 58.200 0.143 0.000 1.024 7 S CB 0.717 64.020 63.200 0.171 0.000 0.921 7 S HN 0.311 nan 8.310 nan 0.000 0.527 8 D N 0.752 121.248 120.400 0.160 0.000 2.383 8 D HA 0.199 4.839 4.640 -0.000 0.000 0.233 8 D C -0.282 176.135 176.300 0.196 0.000 1.233 8 D CA 0.834 54.890 54.000 0.094 0.000 0.881 8 D CB 0.214 41.056 40.800 0.070 0.000 1.212 8 D HN 0.369 nan 8.370 nan 0.000 0.467 9 F N -1.621 118.345 119.950 0.027 0.000 2.664 9 F HA 0.584 5.110 4.527 -0.001 0.000 0.317 9 F C -0.877 174.859 175.800 -0.106 0.000 1.108 9 F CA -1.251 56.696 58.000 -0.087 0.000 0.957 9 F CB 0.741 39.698 39.000 -0.071 0.000 1.365 9 F HN 0.104 nan 8.300 nan 0.000 0.475 10 V N -0.414 119.550 119.914 0.084 0.000 2.815 10 V HA 0.885 5.005 4.120 -0.000 0.000 0.314 10 V C -1.155 175.029 176.094 0.150 0.000 1.064 10 V CA -1.092 61.213 62.300 0.008 0.000 0.952 10 V CB 1.363 33.128 31.823 -0.097 0.000 1.020 10 V HN 0.840 nan 8.190 nan 0.000 0.439 11 V N 4.727 124.697 119.914 0.093 0.000 2.384 11 V HA 0.555 4.675 4.120 -0.000 0.000 0.287 11 V C -0.290 175.810 176.094 0.011 0.000 1.020 11 V CA -0.203 62.147 62.300 0.083 0.000 0.850 11 V CB 1.132 33.028 31.823 0.120 0.000 0.987 11 V HN 0.798 nan 8.190 nan 0.000 0.436 12 I N 4.925 125.505 120.570 0.017 0.000 2.411 12 I HA 0.453 4.623 4.170 -0.000 0.000 0.284 12 I C -0.111 176.034 176.117 0.047 0.000 1.012 12 I CA -0.338 60.969 61.300 0.012 0.000 1.119 12 I CB 1.574 39.568 38.000 -0.011 0.000 1.261 12 I HN 0.490 nan 8.210 nan 0.000 0.448 13 K N 5.420 125.878 120.400 0.097 0.000 2.213 13 K HA 0.770 5.090 4.320 -0.000 0.000 0.270 13 K C -0.459 176.190 176.600 0.082 0.000 1.002 13 K CA -0.522 55.826 56.287 0.101 0.000 0.868 13 K CB 1.428 34.024 32.500 0.161 0.000 1.093 13 K HN 0.697 nan 8.250 nan 0.000 0.454 14 A N 4.952 127.799 122.820 0.045 0.000 2.366 14 A HA 0.297 4.617 4.320 -0.000 0.000 0.272 14 A C 0.404 178.007 177.584 0.033 0.000 1.135 14 A CA -0.479 51.578 52.037 0.032 0.000 0.804 14 A CB 0.119 19.128 19.000 0.014 0.000 1.064 14 A HN 0.913 nan 8.150 nan 0.000 0.499 15 L N 1.409 122.653 121.223 0.035 0.000 2.667 15 L HA 0.254 4.594 4.340 -0.000 0.000 0.232 15 L C 0.726 177.605 176.870 0.014 0.000 1.138 15 L CA 0.240 55.095 54.840 0.025 0.000 0.921 15 L CB -0.395 41.684 42.059 0.034 0.000 1.180 15 L HN 0.957 nan 8.230 nan 0.000 0.487 16 E N -2.138 118.069 120.200 0.011 0.000 2.437 16 E HA 0.243 4.593 4.350 -0.000 0.000 0.280 16 E C -1.533 175.068 176.600 0.003 0.000 1.044 16 E CA -0.939 55.464 56.400 0.006 0.000 0.826 16 E CB 1.110 30.814 29.700 0.006 0.000 1.358 16 E HN -0.229 nan 8.360 nan 0.000 0.459 17 D N -0.036 120.364 120.400 0.000 0.000 2.382 17 D HA 0.321 4.961 4.640 -0.000 0.000 0.240 17 D C 0.796 177.093 176.300 -0.005 0.000 1.146 17 D CA 1.724 55.723 54.000 -0.002 0.000 0.897 17 D CB 0.935 41.734 40.800 -0.002 0.000 1.197 17 D HN 0.844 nan 8.370 nan 0.000 0.432 18 G N 0.395 109.190 108.800 -0.009 0.000 2.246 18 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.273 18 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.273 18 G C 0.201 175.090 174.900 -0.019 0.000 1.055 18 G CA -0.002 45.090 45.100 -0.014 0.000 0.851 18 G HN 0.426 nan 8.290 nan 0.000 0.500 19 V N 0.996 120.898 119.914 -0.019 0.000 2.508 19 V HA 0.183 4.303 4.120 -0.000 0.000 0.281 19 V C 0.797 176.864 176.094 -0.044 0.000 1.041 19 V CA -0.319 61.967 62.300 -0.024 0.000 1.016 19 V CB 1.158 32.972 31.823 -0.014 0.000 0.984 19 V HN 0.463 nan 8.190 nan 0.000 0.478 20 N N 3.693 122.356 118.700 -0.061 0.000 2.419 20 N HA 0.380 5.120 4.740 -0.000 0.000 0.277 20 N C -1.016 174.423 175.510 -0.119 0.000 1.006 20 N CA -0.365 52.623 53.050 -0.103 0.000 0.923 20 N CB 2.142 40.556 38.487 -0.120 0.000 1.140 20 N HN 0.368 nan 8.380 nan 0.000 0.488 21 V N 5.114 124.949 119.914 -0.131 0.000 2.311 21 V HA 0.392 4.512 4.120 -0.000 0.000 0.275 21 V C 0.223 176.196 176.094 -0.202 0.000 1.022 21 V CA -0.511 61.710 62.300 -0.133 0.000 0.830 21 V CB 0.653 32.426 31.823 -0.084 0.000 1.012 21 V HN 0.503 nan 8.190 nan 0.000 0.452 22 I N 4.135 124.543 120.570 -0.269 0.000 2.339 22 I HA 0.489 4.658 4.170 -0.000 0.000 0.290 22 I C 0.970 176.902 176.117 -0.309 0.000 0.994 22 I CA -0.333 60.708 61.300 -0.431 0.000 1.191 22 I CB 1.637 39.187 38.000 -0.750 0.000 1.343 22 I HN 0.644 nan 8.210 nan 0.000 0.458 23 G N 7.106 115.727 108.800 -0.298 0.000 2.338 23 G HA2 0.495 4.454 3.960 -0.000 0.000 0.295 23 G HA3 0.495 4.454 3.960 -0.000 0.000 0.295 23 G C -0.487 174.375 174.900 -0.064 0.000 1.132 23 G CA -0.380 44.619 45.100 -0.169 0.000 0.922 23 G HN 0.281 nan 8.290 nan 0.000 0.427 24 L N 2.063 123.353 121.223 0.112 0.000 2.395 24 L HA 0.329 4.669 4.340 -0.000 0.000 0.269 24 L C 1.405 178.472 176.870 0.328 0.000 1.133 24 L CA -0.252 54.728 54.840 0.233 0.000 0.812 24 L CB 1.126 43.309 42.059 0.207 0.000 1.125 24 L HN 0.614 nan 8.230 nan 0.000 0.452 25 T N 0.238 114.984 114.554 0.320 0.000 2.870 25 T HA 0.277 4.627 4.350 -0.000 0.000 0.300 25 T C 0.345 175.140 174.700 0.158 0.000 0.989 25 T CA -0.784 61.472 62.100 0.260 0.000 1.139 25 T CB 0.287 69.274 68.868 0.198 0.000 0.920 25 T HN 0.534 nan 8.240 nan 0.000 0.537 26 R N 1.764 122.330 120.500 0.110 0.000 2.623 26 R HA 0.452 4.792 4.340 -0.000 0.000 0.271 26 R C 0.909 177.225 176.300 0.026 0.000 1.043 26 R CA 1.327 57.458 56.100 0.051 0.000 1.083 26 R CB -0.548 29.754 30.300 0.004 0.000 0.974 26 R HN 1.203 nan 8.270 nan 0.000 0.436 27 G N 1.534 110.346 108.800 0.019 0.000 2.352 27 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.324 27 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.324 27 G C 0.162 175.072 174.900 0.017 0.000 1.249 27 G CA -0.152 44.953 45.100 0.009 0.000 1.053 27 G HN 0.753 nan 8.290 nan 0.000 0.492 28 A N -0.815 122.012 122.820 0.012 0.000 2.125 28 A HA 0.308 4.628 4.320 -0.000 0.000 0.219 28 A C 0.930 178.527 177.584 0.021 0.000 1.156 28 A CA 2.430 54.475 52.037 0.013 0.000 0.671 28 A CB -0.240 18.765 19.000 0.009 0.000 0.794 28 A HN 0.705 nan 8.150 nan 0.000 0.459 29 D N -1.058 119.360 120.400 0.031 0.000 2.256 29 D HA 0.456 5.096 4.640 -0.000 0.000 0.246 29 D C -0.949 175.388 176.300 0.061 0.000 1.042 29 D CA 0.041 54.065 54.000 0.040 0.000 0.841 29 D CB 1.413 42.238 40.800 0.041 0.000 1.223 29 D HN -0.094 nan 8.370 nan 0.000 0.470 30 T N 3.893 118.483 114.554 0.061 0.000 3.336 30 T HA 0.294 4.644 4.350 -0.000 0.000 0.384 30 T C 0.373 175.131 174.700 0.095 0.000 1.704 30 T CA -0.683 61.471 62.100 0.090 0.000 1.334 30 T CB 0.068 68.984 68.868 0.080 0.000 1.131 30 T HN 0.304 nan 8.240 nan 0.000 0.684 31 R N 0.254 120.826 120.500 0.121 0.000 2.810 31 R HA 0.702 5.042 4.340 -0.000 0.000 0.245 31 R C -0.876 175.606 176.300 0.303 0.000 1.168 31 R CA -0.904 55.262 56.100 0.110 0.000 1.096 31 R CB 0.688 31.027 30.300 0.066 0.000 1.259 31 R HN 0.022 nan 8.270 nan 0.000 0.518 32 F N 1.735 121.720 119.950 0.059 0.000 2.427 32 F HA 0.167 4.695 4.527 0.001 0.000 0.352 32 F C 1.226 177.075 175.800 0.082 0.000 1.100 32 F CA -0.843 57.176 58.000 0.032 0.000 1.191 32 F CB 0.830 39.822 39.000 -0.014 0.000 1.128 32 F HN 0.828 nan 8.300 nan 0.000 0.533 33 H N -0.261 118.953 119.070 0.241 0.000 2.874 33 H HA 0.254 4.810 4.556 -0.001 0.000 0.264 33 H C -0.406 175.039 175.328 0.195 0.000 1.007 33 H CA 0.224 56.384 56.048 0.186 0.000 1.207 33 H CB 0.302 30.160 29.762 0.160 0.000 1.487 33 H HN 0.580 nan 8.280 nan 0.000 0.505 34 H N -0.528 118.242 119.070 -0.500 0.000 3.042 34 H HA 0.531 5.087 4.556 -0.000 0.000 0.346 34 H C -1.696 173.451 175.328 -0.301 0.000 1.294 34 H CA -0.591 55.273 56.048 -0.307 0.000 1.141 34 H CB 2.054 31.647 29.762 -0.283 0.000 1.872 34 H HN 0.119 nan 8.280 nan 0.000 0.541 35 S N 2.543 117.583 115.700 -1.099 0.000 2.721 35 S HA 0.261 4.731 4.470 -0.000 0.000 0.264 35 S C -1.389 172.780 174.600 -0.719 0.000 1.161 35 S CA -0.648 57.134 58.200 -0.697 0.000 1.113 35 S CB 0.553 63.497 63.200 -0.428 0.000 1.079 35 S HN 0.616 nan 8.310 nan 0.000 0.479 36 E N 2.964 122.935 120.200 -0.382 0.000 2.227 36 E HA 0.494 4.844 4.350 -0.000 0.000 0.282 36 E C -1.046 175.498 176.600 -0.094 0.000 1.015 36 E CA -0.389 55.949 56.400 -0.104 0.000 0.823 36 E CB 0.680 30.424 29.700 0.074 0.000 1.081 36 E HN 0.315 nan 8.360 nan 0.000 0.396 37 K N 3.468 123.835 120.400 -0.056 0.000 2.240 37 K HA 0.437 4.756 4.320 -0.000 0.000 0.271 37 K C -0.895 175.692 176.600 -0.022 0.000 1.018 37 K CA -0.211 56.048 56.287 -0.046 0.000 0.874 37 K CB 0.964 33.438 32.500 -0.042 0.000 1.098 37 K HN 0.464 nan 8.250 nan 0.000 0.458 38 L N 3.080 124.290 121.223 -0.022 0.000 2.307 38 L HA 0.426 4.765 4.340 -0.000 0.000 0.284 38 L C -0.203 176.662 176.870 -0.008 0.000 1.023 38 L CA -0.995 53.838 54.840 -0.011 0.000 0.810 38 L CB 1.465 43.518 42.059 -0.010 0.000 1.231 38 L HN 0.540 nan 8.230 nan 0.000 0.423 39 D N 1.971 122.368 120.400 -0.005 0.000 2.348 39 D HA 0.107 4.747 4.640 -0.000 0.000 0.249 39 D C -0.016 176.284 176.300 -0.000 0.000 1.110 39 D CA -0.518 53.481 54.000 -0.003 0.000 0.967 39 D CB 1.279 42.077 40.800 -0.003 0.000 1.139 39 D HN 0.315 nan 8.370 nan 0.000 0.466 40 K N 0.015 120.415 120.400 0.000 0.000 2.453 40 K HA 0.152 4.472 4.320 -0.000 0.000 0.280 40 K C 0.866 177.467 176.600 0.002 0.000 1.045 40 K CA 0.822 57.110 56.287 0.002 0.000 1.059 40 K CB -0.151 32.350 32.500 0.001 0.000 0.901 40 K HN 0.631 nan 8.250 nan 0.000 0.475 41 G N 2.978 111.782 108.800 0.005 0.000 2.234 41 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.235 41 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.235 41 G C -0.207 174.698 174.900 0.007 0.000 0.997 41 G CA -0.017 45.085 45.100 0.004 0.000 0.623 41 G HN 0.674 nan 8.290 nan 0.000 0.514 42 E N 0.107 120.311 120.200 0.007 0.000 2.373 42 E HA 0.463 4.813 4.350 -0.000 0.000 0.267 42 E C -0.294 176.313 176.600 0.012 0.000 1.032 42 E CA -0.093 56.310 56.400 0.006 0.000 0.889 42 E CB 1.839 31.540 29.700 0.002 0.000 0.984 42 E HN 0.125 nan 8.360 nan 0.000 0.425 43 V N 4.157 124.076 119.914 0.009 0.000 2.487 43 V HA 0.255 4.375 4.120 -0.000 0.000 0.298 43 V C -0.808 175.286 176.094 0.001 0.000 1.028 43 V CA -0.775 61.534 62.300 0.015 0.000 0.860 43 V CB 1.545 33.381 31.823 0.022 0.000 0.991 43 V HN 0.416 nan 8.190 nan 0.000 0.427 44 L N 6.870 128.093 121.223 0.001 0.000 2.313 44 L HA 0.673 5.013 4.340 -0.000 0.000 0.283 44 L C -0.627 176.234 176.870 -0.014 0.000 1.013 44 L CA 0.033 54.865 54.840 -0.014 0.000 0.816 44 L CB 1.458 43.508 42.059 -0.016 0.000 1.236 44 L HN 0.566 nan 8.230 nan 0.000 0.419 45 I N 5.644 126.190 120.570 -0.039 0.000 2.371 45 I HA 0.622 4.792 4.170 -0.000 0.000 0.282 45 I C -0.137 175.939 176.117 -0.068 0.000 1.031 45 I CA -0.288 60.981 61.300 -0.051 0.000 1.180 45 I CB 1.290 39.197 38.000 -0.155 0.000 1.336 45 I HN 0.735 nan 8.210 nan 0.000 0.467 46 A N 6.041 128.847 122.820 -0.023 0.000 2.350 46 A HA 0.691 5.011 4.320 -0.000 0.000 0.324 46 A C -0.559 176.984 177.584 -0.068 0.000 1.118 46 A CA -0.571 51.428 52.037 -0.063 0.000 0.783 46 A CB 1.192 20.134 19.000 -0.096 0.000 1.236 46 A HN 0.662 nan 8.150 nan 0.000 0.457 47 Q N 0.438 120.203 119.800 -0.058 0.000 2.214 47 Q HA 0.471 4.811 4.340 -0.000 0.000 0.251 47 Q C -1.294 174.617 176.000 -0.149 0.000 0.936 47 Q CA -0.412 55.377 55.803 -0.023 0.000 0.894 47 Q CB 1.308 30.089 28.738 0.071 0.000 1.252 47 Q HN 0.650 nan 8.270 nan 0.000 0.448 48 F N 1.121 121.126 119.950 0.093 0.000 2.484 48 F HA 0.167 4.694 4.527 -0.001 0.000 0.360 48 F C 1.052 176.895 175.800 0.070 0.000 1.101 48 F CA 0.167 58.211 58.000 0.074 0.000 1.251 48 F CB 0.821 39.850 39.000 0.049 0.000 1.132 48 F HN 0.474 nan 8.300 nan 0.000 0.570 49 T N -1.538 113.175 114.554 0.264 0.000 2.716 49 T HA 0.267 4.617 4.350 -0.000 0.000 0.286 49 T C 0.836 175.598 174.700 0.103 0.000 1.052 49 T CA -0.699 61.499 62.100 0.164 0.000 1.024 49 T CB 1.299 70.258 68.868 0.152 0.000 1.349 49 T HN 0.633 nan 8.240 nan 0.000 0.525 50 E N -0.385 119.838 120.200 0.038 0.000 2.160 50 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 50 E C 1.264 177.706 176.600 -0.264 0.000 0.991 50 E CA 1.607 57.936 56.400 -0.119 0.000 0.810 50 E CB -0.178 29.413 29.700 -0.182 0.000 0.742 50 E HN 0.757 nan 8.360 nan 0.000 0.466 51 H N -1.514 117.532 119.070 -0.040 0.000 2.595 51 H HA 0.218 4.774 4.556 -0.001 0.000 0.265 51 H C -0.285 174.997 175.328 -0.076 0.000 0.953 51 H CA 0.761 56.716 56.048 -0.155 0.000 1.197 51 H CB 1.015 30.557 29.762 -0.367 0.000 1.438 51 H HN -0.115 nan 8.280 nan 0.000 0.531 52 T N -0.171 114.498 114.554 0.192 0.000 2.847 52 T HA 0.242 4.591 4.350 -0.000 0.000 0.291 52 T C 0.394 175.299 174.700 0.341 0.000 0.998 52 T CA -0.461 61.828 62.100 0.314 0.000 0.967 52 T CB 1.326 70.412 68.868 0.363 0.000 0.954 52 T HN 0.279 nan 8.240 nan 0.000 0.441 53 S N 1.060 116.940 115.700 0.300 0.000 2.701 53 S HA 0.679 5.149 4.470 -0.000 0.000 0.242 53 S C 0.287 175.030 174.600 0.237 0.000 1.025 53 S CA -0.293 58.042 58.200 0.224 0.000 1.016 53 S CB 0.487 63.733 63.200 0.076 0.000 0.977 53 S HN 0.908 nan 8.310 nan 0.000 0.546 54 A N 0.887 123.944 122.820 0.395 0.000 2.577 54 A HA 0.724 5.044 4.320 -0.000 0.000 0.297 54 A C -1.490 176.264 177.584 0.284 0.000 1.060 54 A CA -0.714 51.533 52.037 0.349 0.000 0.697 54 A CB 0.839 19.949 19.000 0.182 0.000 1.281 54 A HN 0.394 nan 8.150 nan 0.000 0.402 55 I N 1.331 122.041 120.570 0.233 0.000 2.498 55 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 55 I C -0.154 175.981 176.117 0.030 0.000 1.032 55 I CA -0.563 60.775 61.300 0.064 0.000 1.073 55 I CB 2.303 40.284 38.000 -0.032 0.000 1.251 55 I HN 0.691 nan 8.210 nan 0.000 0.426 56 K N 5.463 125.840 120.400 -0.039 0.000 2.206 56 K HA 0.674 4.994 4.320 -0.000 0.000 0.264 56 K C -1.437 175.116 176.600 -0.079 0.000 0.967 56 K CA -0.528 55.733 56.287 -0.044 0.000 0.844 56 K CB 1.740 34.203 32.500 -0.062 0.000 1.099 56 K HN 0.414 nan 8.250 nan 0.000 0.441 57 V N 5.210 125.096 119.914 -0.046 0.000 2.384 57 V HA 0.429 4.549 4.120 -0.000 0.000 0.287 57 V C -0.173 175.900 176.094 -0.036 0.000 1.020 57 V CA -0.804 61.466 62.300 -0.050 0.000 0.850 57 V CB 1.293 33.095 31.823 -0.036 0.000 0.987 57 V HN 0.741 nan 8.190 nan 0.000 0.436 58 R N 3.275 123.748 120.500 -0.045 0.000 2.343 58 R HA 0.691 5.031 4.340 -0.000 0.000 0.320 58 R C 0.379 176.668 176.300 -0.019 0.000 0.956 58 R CA 0.165 56.249 56.100 -0.026 0.000 0.836 58 R CB 1.793 32.075 30.300 -0.030 0.000 1.151 58 R HN 1.108 nan 8.270 nan 0.000 0.450 59 G N 2.228 111.025 108.800 -0.006 0.000 2.661 59 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.685 59 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.685 59 G C -0.979 173.924 174.900 0.006 0.000 1.298 59 G CA -0.916 44.184 45.100 -0.001 0.000 0.855 59 G HN 0.516 nan 8.290 nan 0.000 0.560 60 K N 0.427 120.834 120.400 0.012 0.000 2.363 60 K HA 0.553 4.873 4.320 -0.000 0.000 0.289 60 K C 0.420 177.040 176.600 0.032 0.000 1.063 60 K CA 0.648 56.949 56.287 0.023 0.000 0.967 60 K CB -0.035 32.478 32.500 0.022 0.000 0.987 60 K HN 1.384 nan 8.250 nan 0.000 0.473 61 A N 4.058 126.905 122.820 0.045 0.000 2.587 61 A HA 0.330 4.650 4.320 -0.000 0.000 0.293 61 A C -2.114 175.539 177.584 0.115 0.000 1.087 61 A CA -0.745 51.331 52.037 0.065 0.000 0.692 61 A CB 0.806 19.825 19.000 0.032 0.000 1.291 61 A HN 0.684 nan 8.150 nan 0.000 0.407 62 Y N 1.274 121.574 120.300 0.001 0.000 2.328 62 Y HA 0.720 5.270 4.550 -0.000 0.000 0.337 62 Y C -0.771 175.134 175.900 0.008 0.000 1.008 62 Y CA -0.664 57.439 58.100 0.005 0.000 1.129 62 Y CB 0.799 39.263 38.460 0.006 0.000 1.185 62 Y HN 0.512 nan 8.280 nan 0.000 0.476 63 I N 6.391 126.660 120.570 -0.502 0.000 2.436 63 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 63 I C -1.012 174.829 176.117 -0.459 0.000 1.010 63 I CA -0.678 60.418 61.300 -0.340 0.000 1.098 63 I CB 1.898 39.799 38.000 -0.166 0.000 1.266 63 I HN 0.529 nan 8.210 nan 0.000 0.434 64 Q N 4.864 124.489 119.800 -0.292 0.000 2.333 64 Q HA 0.493 4.832 4.340 -0.000 0.000 0.268 64 Q C -0.422 175.496 176.000 -0.136 0.000 1.007 64 Q CA -0.669 55.011 55.803 -0.205 0.000 0.810 64 Q CB 2.542 31.220 28.738 -0.100 0.000 1.264 64 Q HN 0.764 nan 8.270 nan 0.000 0.452 65 T N -1.976 112.495 114.554 -0.139 0.000 2.883 65 T HA 0.351 4.700 4.350 -0.000 0.000 0.284 65 T C 0.849 175.408 174.700 -0.234 0.000 1.041 65 T CA -0.858 61.130 62.100 -0.186 0.000 1.007 65 T CB 1.468 70.253 68.868 -0.139 0.000 1.220 65 T HN 0.669 nan 8.240 nan 0.000 0.552 66 R N -0.504 119.773 120.500 -0.371 0.000 2.226 66 R HA -0.181 4.159 4.340 -0.000 0.000 0.246 66 R C 1.223 177.349 176.300 -0.291 0.000 1.161 66 R CA 1.725 57.590 56.100 -0.391 0.000 0.997 66 R CB -0.380 29.599 30.300 -0.535 0.000 0.870 66 R HN 0.686 nan 8.270 nan 0.000 0.465 67 H N -1.847 117.189 119.070 -0.058 0.000 2.586 67 H HA 0.338 4.893 4.556 -0.001 0.000 0.273 67 H C 0.949 176.255 175.328 -0.037 0.000 0.997 67 H CA 0.802 56.826 56.048 -0.040 0.000 1.177 67 H CB 1.189 30.931 29.762 -0.032 0.000 1.471 67 H HN 0.466 nan 8.280 nan 0.000 0.538 68 G N 0.143 108.965 108.800 0.036 0.000 2.288 68 G HA2 0.114 4.074 3.960 -0.000 0.000 0.227 68 G HA3 0.114 4.074 3.960 -0.000 0.000 0.227 68 G C -1.233 173.642 174.900 -0.041 0.000 1.339 68 G CA -0.258 44.847 45.100 0.009 0.000 1.057 68 G HN 0.353 nan 8.290 nan 0.000 0.470 69 V N -1.511 118.376 119.914 -0.045 0.000 2.914 69 V HA 0.959 5.079 4.120 -0.000 0.000 0.314 69 V C -0.287 175.751 176.094 -0.093 0.000 1.084 69 V CA -0.814 61.409 62.300 -0.129 0.000 0.963 69 V CB 1.716 33.486 31.823 -0.088 0.000 1.025 69 V HN 1.685 nan 8.190 nan 0.000 0.432 70 I N 0.889 121.364 120.570 -0.159 0.000 2.828 70 I HA 0.540 4.710 4.170 -0.000 0.000 0.295 70 I C -0.999 175.069 176.117 -0.081 0.000 1.459 70 I CA -0.251 61.007 61.300 -0.071 0.000 1.015 70 I CB 2.501 40.475 38.000 -0.044 0.000 1.345 70 I HN 0.915 nan 8.210 nan 0.000 0.449 71 E N 3.552 123.756 120.200 0.007 0.000 2.191 71 E HA 0.474 4.824 4.350 -0.000 0.000 0.274 71 E C -0.994 175.621 176.600 0.024 0.000 0.948 71 E CA -0.725 55.701 56.400 0.042 0.000 0.802 71 E CB 1.948 31.710 29.700 0.103 0.000 1.137 71 E HN 0.568 nan 8.360 nan 0.000 0.397 72 S N 2.038 117.752 115.700 0.023 0.000 2.578 72 S HA 0.397 4.867 4.470 -0.000 0.000 0.283 72 S C -0.210 174.403 174.600 0.022 0.000 1.195 72 S CA -0.890 57.319 58.200 0.015 0.000 1.050 72 S CB 1.539 64.741 63.200 0.004 0.000 1.012 72 S HN 0.422 nan 8.310 nan 0.000 0.511 73 E N 0.610 120.820 120.200 0.017 0.000 2.187 73 E HA 0.533 4.883 4.350 -0.000 0.000 0.268 73 E C 0.240 176.848 176.600 0.014 0.000 0.896 73 E CA -0.890 55.521 56.400 0.018 0.000 0.766 73 E CB 1.917 31.627 29.700 0.018 0.000 1.142 73 E HN 0.809 nan 8.360 nan 0.000 0.408 74 G N 0.000 108.808 108.800 0.013 0.000 5.446 74 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 74 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 74 G CA 0.000 45.106 45.100 0.010 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925