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 1gtf_1_T 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 0.000 174.727 174.700 0.045 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 0.020 0.000 0.000 6 N N 1.781 120.513 118.700 0.053 0.000 2.453 6 N HA 0.406 5.147 4.740 0.002 0.000 0.270 6 N C -0.336 175.230 175.510 0.094 0.000 1.195 6 N CA -0.124 52.967 53.050 0.069 0.000 0.902 6 N CB 0.403 38.922 38.487 0.055 0.000 1.186 6 N HN 0.455 nan 8.380 nan 0.000 0.510 7 S N -0.275 115.491 115.700 0.111 0.000 2.614 7 S HA 0.090 4.562 4.470 0.002 0.000 0.265 7 S C 0.138 174.853 174.600 0.191 0.000 1.303 7 S CA -0.457 57.828 58.200 0.143 0.000 1.000 7 S CB 0.937 64.240 63.200 0.172 0.000 0.935 7 S HN 0.302 nan 8.310 nan 0.000 0.551 8 D N 0.233 120.748 120.400 0.193 0.000 2.361 8 D HA 0.397 5.038 4.640 0.002 0.000 0.239 8 D C -0.446 175.971 176.300 0.195 0.000 1.200 8 D CA 0.077 54.165 54.000 0.147 0.000 0.915 8 D CB 0.335 41.178 40.800 0.071 0.000 1.170 8 D HN 0.350 nan 8.370 nan 0.000 0.444 9 F N -0.934 119.012 119.950 -0.006 0.000 2.664 9 F HA 0.605 5.133 4.527 0.002 0.000 0.317 9 F C -0.986 174.736 175.800 -0.129 0.000 1.108 9 F CA -1.235 56.696 58.000 -0.115 0.000 0.957 9 F CB 0.767 39.714 39.000 -0.088 0.000 1.365 9 F HN 0.105 nan 8.300 nan 0.000 0.475 10 V N -0.256 119.658 119.914 -0.000 0.000 2.864 10 V HA 0.888 5.010 4.120 0.002 0.000 0.314 10 V C -1.246 174.908 176.094 0.101 0.000 1.073 10 V CA -1.071 61.194 62.300 -0.060 0.000 0.956 10 V CB 1.345 33.088 31.823 -0.134 0.000 1.023 10 V HN 0.862 nan 8.190 nan 0.000 0.435 11 V N 4.642 124.585 119.914 0.049 0.000 2.417 11 V HA 0.597 4.718 4.120 0.002 0.000 0.291 11 V C -0.286 175.801 176.094 -0.012 0.000 1.024 11 V CA -0.263 62.077 62.300 0.067 0.000 0.861 11 V CB 1.326 33.211 31.823 0.102 0.000 0.985 11 V HN 0.817 nan 8.190 nan 0.000 0.436 12 I N 4.652 125.224 120.570 0.005 0.000 2.478 12 I HA 0.467 4.638 4.170 0.002 0.000 0.287 12 I C -0.349 175.791 176.117 0.039 0.000 1.042 12 I CA -0.462 60.836 61.300 -0.003 0.000 1.067 12 I CB 1.894 39.882 38.000 -0.020 0.000 1.233 12 I HN 0.508 nan 8.210 nan 0.000 0.431 13 K N 5.665 126.118 120.400 0.087 0.000 2.307 13 K HA 0.758 5.079 4.320 0.002 0.000 0.263 13 K C -0.466 176.184 176.600 0.084 0.000 0.973 13 K CA -0.510 55.840 56.287 0.105 0.000 0.846 13 K CB 1.528 34.133 32.500 0.174 0.000 1.100 13 K HN 0.715 nan 8.250 nan 0.000 0.438 14 A N 5.180 128.028 122.820 0.047 0.000 2.454 14 A HA 0.218 4.539 4.320 0.002 0.000 0.260 14 A C 0.563 178.168 177.584 0.035 0.000 1.106 14 A CA -0.302 51.755 52.037 0.034 0.000 0.780 14 A CB -0.010 18.999 19.000 0.016 0.000 1.044 14 A HN 0.938 nan 8.150 nan 0.000 0.498 15 L N 1.457 122.702 121.223 0.037 0.000 2.607 15 L HA 0.216 4.557 4.340 0.002 0.000 0.228 15 L C 0.788 177.667 176.870 0.015 0.000 1.123 15 L CA 0.302 55.158 54.840 0.027 0.000 0.890 15 L CB -0.440 41.641 42.059 0.036 0.000 1.103 15 L HN 0.955 nan 8.230 nan 0.000 0.468 16 E N -2.152 118.056 120.200 0.013 0.000 2.437 16 E HA 0.273 4.624 4.350 0.002 0.000 0.280 16 E C -1.527 175.076 176.600 0.004 0.000 1.044 16 E CA -0.968 55.436 56.400 0.007 0.000 0.826 16 E CB 1.151 30.855 29.700 0.007 0.000 1.358 16 E HN -0.230 nan 8.360 nan 0.000 0.459 17 D N -0.094 120.307 120.400 0.001 0.000 2.362 17 D HA 0.343 4.984 4.640 0.002 0.000 0.242 17 D C 0.967 177.265 176.300 -0.004 0.000 1.132 17 D CA 1.682 55.681 54.000 -0.001 0.000 0.907 17 D CB 1.152 41.951 40.800 -0.002 0.000 1.195 17 D HN 0.853 nan 8.370 nan 0.000 0.429 18 G N 0.485 109.280 108.800 -0.008 0.000 2.148 18 G HA2 -0.252 3.710 3.960 0.002 0.000 0.254 18 G HA3 -0.252 3.710 3.960 0.002 0.000 0.254 18 G C 0.374 175.264 174.900 -0.017 0.000 0.981 18 G CA 0.115 45.208 45.100 -0.012 0.000 0.670 18 G HN 0.486 nan 8.290 nan 0.000 0.528 19 V N 1.099 121.004 119.914 -0.015 0.000 2.673 19 V HA 0.155 4.276 4.120 0.002 0.000 0.303 19 V C 0.756 176.827 176.094 -0.039 0.000 1.046 19 V CA 0.194 62.482 62.300 -0.020 0.000 1.126 19 V CB 1.050 32.866 31.823 -0.011 0.000 0.934 19 V HN 0.440 nan 8.190 nan 0.000 0.487 20 N N 3.177 121.844 118.700 -0.055 0.000 2.417 20 N HA 0.419 5.160 4.740 0.002 0.000 0.274 20 N C -1.165 174.278 175.510 -0.111 0.000 0.987 20 N CA -0.433 52.561 53.050 -0.094 0.000 0.912 20 N CB 2.220 40.643 38.487 -0.107 0.000 1.177 20 N HN 0.378 nan 8.380 nan 0.000 0.490 21 V N 4.663 124.504 119.914 -0.122 0.000 2.328 21 V HA 0.436 4.557 4.120 0.002 0.000 0.278 21 V C 0.217 176.194 176.094 -0.194 0.000 1.021 21 V CA -0.494 61.730 62.300 -0.127 0.000 0.838 21 V CB 0.835 32.611 31.823 -0.079 0.000 0.999 21 V HN 0.517 nan 8.190 nan 0.000 0.447 22 I N 4.086 124.495 120.570 -0.268 0.000 2.362 22 I HA 0.549 4.720 4.170 0.002 0.000 0.289 22 I C 0.889 176.802 176.117 -0.341 0.000 0.994 22 I CA -0.314 60.720 61.300 -0.444 0.000 1.158 22 I CB 1.783 39.324 38.000 -0.766 0.000 1.315 22 I HN 0.673 nan 8.210 nan 0.000 0.451 23 G N 6.809 115.400 108.800 -0.348 0.000 2.325 23 G HA2 0.574 4.535 3.960 0.002 0.000 0.298 23 G HA3 0.574 4.535 3.960 0.002 0.000 0.298 23 G C -0.776 174.008 174.900 -0.193 0.000 1.134 23 G CA -0.348 44.609 45.100 -0.238 0.000 0.876 23 G HN 0.268 nan 8.290 nan 0.000 0.452 24 L N 1.769 123.045 121.223 0.087 0.000 2.325 24 L HA 0.411 4.752 4.340 0.002 0.000 0.279 24 L C 1.282 178.360 176.870 0.348 0.000 1.054 24 L CA -0.543 54.440 54.840 0.239 0.000 0.804 24 L CB 1.619 43.814 42.059 0.227 0.000 1.200 24 L HN 0.664 nan 8.230 nan 0.000 0.436 25 T N 0.024 114.797 114.554 0.366 0.000 2.928 25 T HA 0.200 4.551 4.350 0.002 0.000 0.305 25 T C 0.366 175.169 174.700 0.172 0.000 1.035 25 T CA -0.605 61.668 62.100 0.289 0.000 1.145 25 T CB 0.298 69.299 68.868 0.222 0.000 0.963 25 T HN 0.562 nan 8.240 nan 0.000 0.545 26 R N 1.790 122.362 120.500 0.120 0.000 2.590 26 R HA 0.496 4.837 4.340 0.002 0.000 0.274 26 R C 0.900 177.218 176.300 0.031 0.000 1.061 26 R CA 1.075 57.210 56.100 0.058 0.000 1.081 26 R CB -0.376 29.932 30.300 0.013 0.000 0.984 26 R HN 1.196 nan 8.270 nan 0.000 0.448 27 G N 1.374 110.187 108.800 0.022 0.000 2.342 27 G HA2 -0.093 3.868 3.960 0.002 0.000 0.220 27 G HA3 -0.093 3.868 3.960 0.002 0.000 0.220 27 G C 0.095 175.005 174.900 0.018 0.000 1.243 27 G CA -0.128 44.978 45.100 0.009 0.000 1.083 27 G HN 0.710 nan 8.290 nan 0.000 0.500 28 A N -0.732 122.096 122.820 0.014 0.000 2.014 28 A HA 0.364 4.686 4.320 0.002 0.000 0.218 28 A C 1.020 178.617 177.584 0.022 0.000 1.163 28 A CA 2.419 54.464 52.037 0.014 0.000 0.652 28 A CB -0.309 18.697 19.000 0.009 0.000 0.808 28 A HN 0.805 nan 8.150 nan 0.000 0.449 29 D N -0.919 119.500 120.400 0.031 0.000 2.193 29 D HA 0.483 5.124 4.640 0.002 0.000 0.249 29 D C -0.895 175.440 176.300 0.058 0.000 1.034 29 D CA 0.205 54.228 54.000 0.038 0.000 0.902 29 D CB 1.168 41.992 40.800 0.039 0.000 1.182 29 D HN -0.058 nan 8.370 nan 0.000 0.436 30 T N 3.716 118.304 114.554 0.057 0.000 3.155 30 T HA 0.370 4.721 4.350 0.002 0.000 0.384 30 T C -0.052 174.700 174.700 0.087 0.000 1.351 30 T CA -0.767 61.385 62.100 0.087 0.000 1.198 30 T CB 0.243 69.157 68.868 0.077 0.000 1.106 30 T HN 0.379 nan 8.240 nan 0.000 0.564 31 R N 0.790 121.368 120.500 0.130 0.000 2.960 31 R HA 0.722 5.063 4.340 0.002 0.000 0.249 31 R C -1.166 175.330 176.300 0.327 0.000 1.192 31 R CA -0.919 55.246 56.100 0.109 0.000 1.035 31 R CB 0.845 31.187 30.300 0.069 0.000 1.234 31 R HN 0.070 nan 8.270 nan 0.000 0.493 32 F N 1.880 121.862 119.950 0.054 0.000 2.427 32 F HA 0.205 4.733 4.527 0.002 0.000 0.352 32 F C 1.251 177.096 175.800 0.075 0.000 1.100 32 F CA -0.840 57.172 58.000 0.019 0.000 1.191 32 F CB 0.869 39.857 39.000 -0.021 0.000 1.128 32 F HN 0.811 nan 8.300 nan 0.000 0.533 33 H N -0.598 118.612 119.070 0.233 0.000 2.729 33 H HA 0.247 4.804 4.556 0.001 0.000 0.263 33 H C -0.355 175.089 175.328 0.192 0.000 0.961 33 H CA 0.181 56.335 56.048 0.177 0.000 1.217 33 H CB 0.348 30.198 29.762 0.146 0.000 1.447 33 H HN 0.562 nan 8.280 nan 0.000 0.496 34 H N 0.136 118.964 119.070 -0.404 0.000 3.086 34 H HA 0.521 5.078 4.556 0.001 0.000 0.353 34 H C -1.658 173.505 175.328 -0.275 0.000 1.134 34 H CA -0.735 55.179 56.048 -0.223 0.000 1.248 34 H CB 1.773 31.438 29.762 -0.162 0.000 1.878 34 H HN 0.242 nan 8.280 nan 0.000 0.527 35 S N 3.345 118.574 115.700 -0.785 0.000 2.498 35 S HA 0.301 4.772 4.470 0.002 0.000 0.317 35 S C -0.436 173.725 174.600 -0.732 0.000 1.090 35 S CA -0.978 56.855 58.200 -0.611 0.000 1.089 35 S CB 1.628 64.602 63.200 -0.376 0.000 0.997 35 S HN 0.626 nan 8.310 nan 0.000 0.470 36 E N 2.140 122.124 120.200 -0.361 0.000 2.167 36 E HA 0.291 4.642 4.350 0.002 0.000 0.284 36 E C -0.966 175.575 176.600 -0.098 0.000 1.016 36 E CA -0.280 56.058 56.400 -0.103 0.000 0.817 36 E CB 0.489 30.232 29.700 0.073 0.000 1.080 36 E HN 0.401 nan 8.360 nan 0.000 0.397 37 K N 3.906 124.262 120.400 -0.074 0.000 2.248 37 K HA 0.388 4.709 4.320 0.002 0.000 0.281 37 K C -0.652 175.933 176.600 -0.026 0.000 1.054 37 K CA -0.233 56.022 56.287 -0.054 0.000 0.903 37 K CB 0.732 33.203 32.500 -0.050 0.000 1.077 37 K HN 0.459 nan 8.250 nan 0.000 0.474 38 L N 2.865 124.074 121.223 -0.023 0.000 2.329 38 L HA 0.380 4.721 4.340 0.002 0.000 0.279 38 L C -0.213 176.653 176.870 -0.007 0.000 1.014 38 L CA -1.059 53.775 54.840 -0.011 0.000 0.814 38 L CB 1.607 43.661 42.059 -0.008 0.000 1.257 38 L HN 0.559 nan 8.230 nan 0.000 0.424 39 D N 1.749 122.147 120.400 -0.003 0.000 2.348 39 D HA 0.105 4.746 4.640 0.002 0.000 0.249 39 D C -0.017 176.284 176.300 0.002 0.000 1.110 39 D CA -0.413 53.586 54.000 -0.002 0.000 0.967 39 D CB 1.231 42.031 40.800 -0.001 0.000 1.139 39 D HN 0.289 nan 8.370 nan 0.000 0.466 40 K N 0.146 120.547 120.400 0.002 0.000 2.453 40 K HA 0.150 4.471 4.320 0.002 0.000 0.280 40 K C 0.892 177.495 176.600 0.005 0.000 1.045 40 K CA 0.828 57.118 56.287 0.004 0.000 1.059 40 K CB -0.124 32.378 32.500 0.002 0.000 0.901 40 K HN 0.612 nan 8.250 nan 0.000 0.475 41 G N 2.993 111.798 108.800 0.009 0.000 2.241 41 G HA2 -0.262 3.699 3.960 0.002 0.000 0.244 41 G HA3 -0.262 3.699 3.960 0.002 0.000 0.244 41 G C -0.237 174.670 174.900 0.012 0.000 0.998 41 G CA 0.126 45.231 45.100 0.009 0.000 0.621 41 G HN 0.695 nan 8.290 nan 0.000 0.519 42 E N 0.105 120.311 120.200 0.011 0.000 2.398 42 E HA 0.436 4.787 4.350 0.002 0.000 0.263 42 E C -0.087 176.523 176.600 0.017 0.000 1.046 42 E CA 0.054 56.460 56.400 0.010 0.000 0.908 42 E CB 1.696 31.398 29.700 0.005 0.000 0.963 42 E HN 0.162 nan 8.360 nan 0.000 0.431 43 V N 3.523 123.446 119.914 0.015 0.000 2.555 43 V HA 0.342 4.463 4.120 0.002 0.000 0.302 43 V C -0.772 175.327 176.094 0.007 0.000 1.038 43 V CA -0.838 61.475 62.300 0.022 0.000 0.887 43 V CB 1.631 33.471 31.823 0.029 0.000 0.991 43 V HN 0.411 nan 8.190 nan 0.000 0.434 44 L N 6.203 127.429 121.223 0.006 0.000 2.356 44 L HA 0.693 5.034 4.340 0.002 0.000 0.277 44 L C -0.900 175.966 176.870 -0.007 0.000 0.996 44 L CA 0.076 54.911 54.840 -0.008 0.000 0.822 44 L CB 1.503 43.555 42.059 -0.011 0.000 1.256 44 L HN 0.574 nan 8.230 nan 0.000 0.413 45 I N 5.454 126.009 120.570 -0.026 0.000 2.354 45 I HA 0.711 4.882 4.170 0.002 0.000 0.286 45 I C -0.200 175.889 176.117 -0.046 0.000 1.007 45 I CA -0.312 60.974 61.300 -0.023 0.000 1.167 45 I CB 1.594 39.528 38.000 -0.111 0.000 1.320 45 I HN 0.765 nan 8.210 nan 0.000 0.458 46 A N 6.263 129.078 122.820 -0.007 0.000 2.343 46 A HA 0.638 4.959 4.320 0.002 0.000 0.308 46 A C -0.621 176.921 177.584 -0.069 0.000 1.092 46 A CA -0.601 51.401 52.037 -0.057 0.000 0.751 46 A CB 1.113 20.058 19.000 -0.091 0.000 1.203 46 A HN 0.677 nan 8.150 nan 0.000 0.452 47 Q N 0.639 120.407 119.800 -0.053 0.000 2.312 47 Q HA 0.442 4.783 4.340 0.002 0.000 0.236 47 Q C -1.101 174.790 176.000 -0.182 0.000 0.965 47 Q CA -0.251 55.529 55.803 -0.039 0.000 0.894 47 Q CB 0.930 29.700 28.738 0.053 0.000 1.225 47 Q HN 0.652 nan 8.270 nan 0.000 0.478 48 F N 0.956 120.957 119.950 0.086 0.000 2.471 48 F HA 0.179 4.707 4.527 0.002 0.000 0.353 48 F C 1.027 176.867 175.800 0.066 0.000 1.113 48 F CA 0.129 58.171 58.000 0.070 0.000 1.262 48 F CB 0.772 39.801 39.000 0.047 0.000 1.146 48 F HN 0.485 nan 8.300 nan 0.000 0.578 49 T N -1.851 112.854 114.554 0.252 0.000 2.696 49 T HA 0.260 4.611 4.350 0.002 0.000 0.291 49 T C 0.784 175.546 174.700 0.103 0.000 1.095 49 T CA -0.688 61.505 62.100 0.154 0.000 1.026 49 T CB 1.347 70.298 68.868 0.138 0.000 1.390 49 T HN 0.637 nan 8.240 nan 0.000 0.513 50 E N -0.126 120.099 120.200 0.042 0.000 2.130 50 E HA -0.278 4.074 4.350 0.002 0.000 0.196 50 E C 1.307 177.775 176.600 -0.220 0.000 0.998 50 E CA 1.845 58.185 56.400 -0.101 0.000 0.806 50 E CB -0.238 29.362 29.700 -0.168 0.000 0.738 50 E HN 0.766 nan 8.360 nan 0.000 0.459 51 H N -1.388 117.660 119.070 -0.038 0.000 2.562 51 H HA 0.206 4.763 4.556 0.002 0.000 0.267 51 H C -0.273 175.012 175.328 -0.071 0.000 0.959 51 H CA 0.925 56.889 56.048 -0.139 0.000 1.204 51 H CB 0.914 30.478 29.762 -0.331 0.000 1.430 51 H HN -0.094 nan 8.280 nan 0.000 0.545 52 T N -0.158 114.516 114.554 0.200 0.000 2.864 52 T HA 0.211 4.563 4.350 0.002 0.000 0.299 52 T C 0.435 175.345 174.700 0.350 0.000 1.011 52 T CA -0.467 61.840 62.100 0.344 0.000 0.975 52 T CB 1.305 70.404 68.868 0.384 0.000 0.962 52 T HN 0.280 nan 8.240 nan 0.000 0.448 53 S N 1.018 116.895 115.700 0.295 0.000 2.603 53 S HA 0.667 5.138 4.470 0.002 0.000 0.232 53 S C 0.441 175.165 174.600 0.206 0.000 1.016 53 S CA -0.333 57.992 58.200 0.208 0.000 0.976 53 S CB 0.508 63.745 63.200 0.063 0.000 0.921 53 S HN 0.869 nan 8.310 nan 0.000 0.516 54 A N 0.776 123.805 122.820 0.348 0.000 2.589 54 A HA 0.777 5.098 4.320 0.002 0.000 0.296 54 A C -1.505 176.248 177.584 0.281 0.000 1.062 54 A CA -0.706 51.526 52.037 0.325 0.000 0.686 54 A CB 1.012 20.112 19.000 0.166 0.000 1.282 54 A HN 0.366 nan 8.150 nan 0.000 0.404 55 I N 1.195 121.904 120.570 0.233 0.000 2.498 55 I HA 0.451 4.622 4.170 0.002 0.000 0.290 55 I C -0.240 175.893 176.117 0.026 0.000 1.032 55 I CA -0.450 60.887 61.300 0.063 0.000 1.073 55 I CB 2.308 40.294 38.000 -0.024 0.000 1.251 55 I HN 0.697 nan 8.210 nan 0.000 0.426 56 K N 5.412 125.782 120.400 -0.049 0.000 2.221 56 K HA 0.732 5.053 4.320 0.002 0.000 0.258 56 K C -1.556 174.994 176.600 -0.082 0.000 0.944 56 K CA -0.539 55.720 56.287 -0.046 0.000 0.823 56 K CB 1.815 34.289 32.500 -0.044 0.000 1.113 56 K HN 0.382 nan 8.250 nan 0.000 0.431 57 V N 5.068 124.954 119.914 -0.046 0.000 2.409 57 V HA 0.469 4.590 4.120 0.002 0.000 0.291 57 V C -0.420 175.656 176.094 -0.031 0.000 1.020 57 V CA -0.818 61.453 62.300 -0.049 0.000 0.848 57 V CB 1.332 33.134 31.823 -0.035 0.000 0.990 57 V HN 0.763 nan 8.190 nan 0.000 0.430 58 R N 3.139 123.616 120.500 -0.038 0.000 2.445 58 R HA 0.774 5.115 4.340 0.002 0.000 0.308 58 R C 0.298 176.589 176.300 -0.014 0.000 0.961 58 R CA -0.134 55.955 56.100 -0.018 0.000 0.862 58 R CB 2.014 32.304 30.300 -0.017 0.000 1.144 58 R HN 1.096 nan 8.270 nan 0.000 0.447 59 G N 1.919 110.718 108.800 -0.002 0.000 2.612 59 G HA2 -0.208 3.753 3.960 0.002 0.000 0.686 59 G HA3 -0.208 3.753 3.960 0.002 0.000 0.686 59 G C -1.116 173.789 174.900 0.008 0.000 1.274 59 G CA -0.922 44.178 45.100 0.001 0.000 0.849 59 G HN 0.546 nan 8.290 nan 0.000 0.595 60 K N 0.292 120.700 120.400 0.013 0.000 2.349 60 K HA 0.608 4.930 4.320 0.002 0.000 0.289 60 K C 0.332 176.952 176.600 0.033 0.000 1.064 60 K CA 0.448 56.749 56.287 0.023 0.000 0.947 60 K CB 0.115 32.628 32.500 0.022 0.000 1.007 60 K HN 1.661 nan 8.250 nan 0.000 0.478 61 A N 4.155 127.003 122.820 0.047 0.000 2.594 61 A HA 0.329 4.650 4.320 0.002 0.000 0.295 61 A C -2.190 175.463 177.584 0.115 0.000 1.071 61 A CA -0.767 51.310 52.037 0.067 0.000 0.685 61 A CB 0.806 19.824 19.000 0.030 0.000 1.285 61 A HN 0.709 nan 8.150 nan 0.000 0.405 62 Y N 1.293 121.593 120.300 0.000 0.000 2.330 62 Y HA 0.752 5.303 4.550 0.002 0.000 0.336 62 Y C -0.779 175.124 175.900 0.004 0.000 1.036 62 Y CA -0.871 57.231 58.100 0.003 0.000 1.125 62 Y CB 0.887 39.350 38.460 0.004 0.000 1.194 62 Y HN 0.529 nan 8.280 nan 0.000 0.469 63 I N 6.350 126.599 120.570 -0.536 0.000 2.466 63 I HA 0.332 4.504 4.170 0.002 0.000 0.289 63 I C -1.088 174.729 176.117 -0.501 0.000 1.026 63 I CA -0.760 60.315 61.300 -0.376 0.000 1.078 63 I CB 2.056 39.947 38.000 -0.183 0.000 1.249 63 I HN 0.526 nan 8.210 nan 0.000 0.429 64 Q N 4.687 124.276 119.800 -0.353 0.000 2.331 64 Q HA 0.596 4.937 4.340 0.002 0.000 0.267 64 Q C -0.470 175.421 176.000 -0.181 0.000 1.006 64 Q CA -0.692 54.959 55.803 -0.254 0.000 0.818 64 Q CB 2.810 31.453 28.738 -0.157 0.000 1.276 64 Q HN 0.781 nan 8.270 nan 0.000 0.450 65 T N -2.291 112.155 114.554 -0.180 0.000 2.742 65 T HA 0.351 4.702 4.350 0.002 0.000 0.282 65 T C 0.676 175.220 174.700 -0.260 0.000 1.025 65 T CA -0.880 61.078 62.100 -0.236 0.000 1.020 65 T CB 1.433 70.188 68.868 -0.188 0.000 1.317 65 T HN 0.654 nan 8.240 nan 0.000 0.538 66 R N -0.462 119.806 120.500 -0.386 0.000 2.159 66 R HA -0.121 4.220 4.340 0.002 0.000 0.237 66 R C 1.124 177.275 176.300 -0.248 0.000 1.131 66 R CA 1.476 57.354 56.100 -0.370 0.000 0.982 66 R CB -0.381 29.628 30.300 -0.485 0.000 0.868 66 R HN 0.681 nan 8.270 nan 0.000 0.453 67 H N -1.227 117.807 119.070 -0.060 0.000 2.551 67 H HA 0.337 4.894 4.556 0.002 0.000 0.271 67 H C 0.919 176.225 175.328 -0.038 0.000 0.984 67 H CA 0.756 56.780 56.048 -0.040 0.000 1.164 67 H CB 0.827 30.570 29.762 -0.031 0.000 1.437 67 H HN 0.479 nan 8.280 nan 0.000 0.550 68 G N 0.090 108.903 108.800 0.022 0.000 2.280 68 G HA2 0.022 3.983 3.960 0.002 0.000 0.277 68 G HA3 0.022 3.983 3.960 0.002 0.000 0.277 68 G C -0.985 173.889 174.900 -0.042 0.000 1.288 68 G CA -0.393 44.709 45.100 0.004 0.000 1.075 68 G HN 0.387 nan 8.290 nan 0.000 0.480 69 V N -1.579 118.313 119.914 -0.036 0.000 2.919 69 V HA 0.964 5.085 4.120 0.002 0.000 0.316 69 V C 0.048 176.100 176.094 -0.071 0.000 1.077 69 V CA -0.722 61.514 62.300 -0.106 0.000 0.977 69 V CB 1.718 33.508 31.823 -0.055 0.000 1.039 69 V HN 1.739 nan 8.190 nan 0.000 0.441 70 I N 0.533 121.024 120.570 -0.132 0.000 2.908 70 I HA 0.543 4.714 4.170 0.002 0.000 0.300 70 I C -1.143 174.947 176.117 -0.044 0.000 1.385 70 I CA -0.333 60.937 61.300 -0.049 0.000 1.004 70 I CB 2.557 40.536 38.000 -0.034 0.000 1.309 70 I HN 0.899 nan 8.210 nan 0.000 0.449 71 E N 3.556 123.773 120.200 0.028 0.000 2.171 71 E HA 0.421 4.772 4.350 0.002 0.000 0.271 71 E C -0.929 175.689 176.600 0.031 0.000 0.916 71 E CA -0.669 55.764 56.400 0.056 0.000 0.774 71 E CB 1.931 31.694 29.700 0.106 0.000 1.128 71 E HN 0.587 nan 8.360 nan 0.000 0.403 72 S N 2.629 118.344 115.700 0.024 0.000 2.632 72 S HA 0.410 4.881 4.470 0.002 0.000 0.271 72 S C -0.118 174.497 174.600 0.025 0.000 1.260 72 S CA -0.802 57.408 58.200 0.018 0.000 1.010 72 S CB 1.393 64.598 63.200 0.008 0.000 0.965 72 S HN 0.447 nan 8.310 nan 0.000 0.534 73 E N -0.309 119.903 120.200 0.020 0.000 2.293 73 E HA 0.597 4.948 4.350 0.002 0.000 0.270 73 E C -0.187 176.422 176.600 0.015 0.000 0.879 73 E CA -1.084 55.327 56.400 0.020 0.000 0.756 73 E CB 2.173 31.885 29.700 0.020 0.000 1.208 73 E HN 0.791 nan 8.360 nan 0.000 0.428 74 G N 0.000 108.808 108.800 0.013 0.000 5.446 74 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 74 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 74 G CA 0.000 45.107 45.100 0.011 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925