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 1utd_1_G 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 0.000 174.724 174.700 0.039 0.000 0.000 5 T CA 0.000 62.119 62.100 0.031 0.000 0.000 5 T CB 0.000 68.882 68.868 0.023 0.000 0.000 6 N N 1.568 120.297 118.700 0.049 0.000 2.761 6 N HA 0.365 5.105 4.740 0.001 0.000 0.317 6 N C -0.175 175.390 175.510 0.092 0.000 1.546 6 N CA -0.183 52.905 53.050 0.064 0.000 1.015 6 N CB 0.478 38.997 38.487 0.052 0.000 1.343 6 N HN 0.489 nan 8.380 nan 0.000 0.504 7 S N -0.535 115.232 115.700 0.113 0.000 2.634 7 S HA 0.165 4.636 4.470 0.001 0.000 0.261 7 S C 0.156 174.873 174.600 0.195 0.000 1.271 7 S CA -0.528 57.762 58.200 0.150 0.000 0.985 7 S CB 0.875 64.184 63.200 0.182 0.000 0.968 7 S HN 0.316 nan 8.310 nan 0.000 0.568 8 D N 0.678 121.203 120.400 0.208 0.000 2.378 8 D HA 0.350 4.991 4.640 0.001 0.000 0.238 8 D C -0.467 175.930 176.300 0.163 0.000 1.180 8 D CA 0.531 54.627 54.000 0.161 0.000 0.895 8 D CB 0.387 41.280 40.800 0.156 0.000 1.192 8 D HN 0.402 nan 8.370 nan 0.000 0.438 9 F N -1.550 118.360 119.950 -0.067 0.000 2.613 9 F HA 0.614 5.142 4.527 0.001 0.000 0.314 9 F C -1.218 174.475 175.800 -0.180 0.000 1.075 9 F CA -1.090 56.807 58.000 -0.171 0.000 0.945 9 F CB 0.782 39.718 39.000 -0.106 0.000 1.310 9 F HN -0.004 nan 8.300 nan 0.000 0.467 10 V N 2.221 122.069 119.914 -0.109 0.000 2.667 10 V HA 0.637 4.757 4.120 0.001 0.000 0.308 10 V C -0.592 175.545 176.094 0.071 0.000 1.048 10 V CA -0.963 61.265 62.300 -0.121 0.000 0.928 10 V CB 1.689 33.413 31.823 -0.166 0.000 1.004 10 V HN 0.762 nan 8.190 nan 0.000 0.444 11 V N 5.237 125.182 119.914 0.052 0.000 2.417 11 V HA 0.540 4.661 4.120 0.001 0.000 0.291 11 V C -0.487 175.637 176.094 0.050 0.000 1.024 11 V CA -0.307 62.053 62.300 0.100 0.000 0.861 11 V CB 1.459 33.366 31.823 0.139 0.000 0.985 11 V HN 0.681 nan 8.190 nan 0.000 0.436 12 I N 4.899 125.498 120.570 0.048 0.000 2.436 12 I HA 0.494 4.664 4.170 0.001 0.000 0.289 12 I C -0.207 175.947 176.117 0.060 0.000 1.010 12 I CA -0.318 61.007 61.300 0.042 0.000 1.098 12 I CB 1.751 39.758 38.000 0.012 0.000 1.266 12 I HN 0.460 nan 8.210 nan 0.000 0.434 13 K N 5.388 125.844 120.400 0.094 0.000 2.358 13 K HA 0.778 5.099 4.320 0.001 0.000 0.260 13 K C -0.600 176.039 176.600 0.065 0.000 0.956 13 K CA -0.622 55.711 56.287 0.077 0.000 0.834 13 K CB 1.483 34.037 32.500 0.090 0.000 1.102 13 K HN 0.747 nan 8.250 nan 0.000 0.431 14 A N 5.128 127.969 122.820 0.034 0.000 2.454 14 A HA 0.199 4.520 4.320 0.001 0.000 0.260 14 A C 0.599 178.196 177.584 0.022 0.000 1.106 14 A CA -0.196 51.856 52.037 0.024 0.000 0.780 14 A CB -0.005 19.002 19.000 0.010 0.000 1.044 14 A HN 0.927 nan 8.150 nan 0.000 0.498 15 L N 1.377 122.615 121.223 0.026 0.000 2.640 15 L HA 0.212 4.553 4.340 0.001 0.000 0.230 15 L C 0.672 177.548 176.870 0.009 0.000 1.123 15 L CA 0.290 55.141 54.840 0.018 0.000 0.900 15 L CB -0.431 41.648 42.059 0.033 0.000 1.146 15 L HN 0.964 nan 8.230 nan 0.000 0.484 16 E N -2.426 117.779 120.200 0.008 0.000 2.437 16 E HA 0.285 4.636 4.350 0.001 0.000 0.280 16 E C -1.543 175.057 176.600 0.001 0.000 1.044 16 E CA -1.017 55.385 56.400 0.003 0.000 0.826 16 E CB 0.870 30.572 29.700 0.004 0.000 1.358 16 E HN -0.240 nan 8.360 nan 0.000 0.459 17 D N -0.127 120.272 120.400 -0.002 0.000 2.382 17 D HA 0.353 4.994 4.640 0.001 0.000 0.240 17 D C 0.999 177.295 176.300 -0.006 0.000 1.146 17 D CA 1.789 55.787 54.000 -0.004 0.000 0.897 17 D CB 1.047 41.844 40.800 -0.004 0.000 1.197 17 D HN 0.859 nan 8.370 nan 0.000 0.432 18 G N 0.355 109.149 108.800 -0.009 0.000 2.143 18 G HA2 -0.240 3.720 3.960 0.001 0.000 0.249 18 G HA3 -0.240 3.720 3.960 0.001 0.000 0.249 18 G C 0.304 175.192 174.900 -0.020 0.000 0.981 18 G CA 0.058 45.150 45.100 -0.014 0.000 0.665 18 G HN 0.488 nan 8.290 nan 0.000 0.528 19 V N 1.532 121.436 119.914 -0.017 0.000 2.655 19 V HA 0.231 4.351 4.120 0.001 0.000 0.300 19 V C 0.474 176.545 176.094 -0.039 0.000 1.044 19 V CA -0.163 62.123 62.300 -0.022 0.000 1.095 19 V CB 1.103 32.919 31.823 -0.011 0.000 0.952 19 V HN 0.416 nan 8.190 nan 0.000 0.485 20 N N 3.551 122.218 118.700 -0.056 0.000 2.392 20 N HA 0.411 5.151 4.740 0.001 0.000 0.283 20 N C -0.975 174.474 175.510 -0.102 0.000 1.003 20 N CA -0.378 52.618 53.050 -0.090 0.000 0.892 20 N CB 2.239 40.659 38.487 -0.111 0.000 1.193 20 N HN 0.356 nan 8.380 nan 0.000 0.487 21 V N 4.032 123.885 119.914 -0.102 0.000 2.347 21 V HA 0.459 4.579 4.120 0.001 0.000 0.280 21 V C 0.278 176.283 176.094 -0.148 0.000 1.021 21 V CA -0.553 61.687 62.300 -0.100 0.000 0.847 21 V CB 0.825 32.618 31.823 -0.050 0.000 0.990 21 V HN 0.493 nan 8.190 nan 0.000 0.444 22 I N 4.071 124.513 120.570 -0.213 0.000 2.389 22 I HA 0.575 4.746 4.170 0.001 0.000 0.288 22 I C 0.794 176.746 176.117 -0.274 0.000 0.999 22 I CA -0.364 60.732 61.300 -0.340 0.000 1.129 22 I CB 1.874 39.495 38.000 -0.632 0.000 1.288 22 I HN 0.678 nan 8.210 nan 0.000 0.444 23 G N 6.650 115.283 108.800 -0.279 0.000 2.338 23 G HA2 0.619 4.580 3.960 0.001 0.000 0.298 23 G HA3 0.619 4.580 3.960 0.001 0.000 0.298 23 G C -0.845 173.908 174.900 -0.244 0.000 1.140 23 G CA -0.361 44.593 45.100 -0.243 0.000 0.860 23 G HN 0.309 nan 8.290 nan 0.000 0.470 24 L N 1.793 123.057 121.223 0.069 0.000 2.309 24 L HA 0.398 4.738 4.340 0.001 0.000 0.282 24 L C 1.196 178.271 176.870 0.342 0.000 1.036 24 L CA -0.541 54.440 54.840 0.235 0.000 0.806 24 L CB 1.778 43.980 42.059 0.238 0.000 1.220 24 L HN 0.659 nan 8.230 nan 0.000 0.429 25 T N 0.048 114.830 114.554 0.379 0.000 2.916 25 T HA 0.223 4.574 4.350 0.001 0.000 0.303 25 T C 0.310 175.114 174.700 0.174 0.000 1.025 25 T CA -0.640 61.652 62.100 0.320 0.000 1.142 25 T CB 0.399 69.407 68.868 0.234 0.000 0.947 25 T HN 0.577 nan 8.240 nan 0.000 0.544 26 R N 1.713 122.284 120.500 0.119 0.000 2.590 26 R HA 0.509 4.849 4.340 0.001 0.000 0.274 26 R C 0.757 177.068 176.300 0.019 0.000 1.061 26 R CA 0.997 57.123 56.100 0.045 0.000 1.081 26 R CB -0.347 29.949 30.300 -0.006 0.000 0.984 26 R HN 1.212 nan 8.270 nan 0.000 0.448 27 G N 0.982 109.787 108.800 0.008 0.000 2.331 27 G HA2 0.026 3.986 3.960 0.001 0.000 0.402 27 G HA3 0.026 3.986 3.960 0.001 0.000 0.402 27 G C 0.052 174.958 174.900 0.009 0.000 1.275 27 G CA -0.200 44.900 45.100 0.001 0.000 1.003 27 G HN 0.713 nan 8.290 nan 0.000 0.500 28 A N -0.822 122.001 122.820 0.005 0.000 1.972 28 A HA 0.272 4.592 4.320 0.001 0.000 0.219 28 A C 1.046 178.637 177.584 0.012 0.000 1.169 28 A CA 2.505 54.545 52.037 0.006 0.000 0.635 28 A CB -0.360 18.641 19.000 0.002 0.000 0.810 28 A HN 0.692 nan 8.150 nan 0.000 0.446 29 D N -0.693 119.718 120.400 0.019 0.000 2.225 29 D HA 0.509 5.149 4.640 0.001 0.000 0.249 29 D C -0.797 175.528 176.300 0.042 0.000 1.052 29 D CA 0.441 54.455 54.000 0.024 0.000 0.909 29 D CB 1.163 41.978 40.800 0.025 0.000 1.186 29 D HN 0.018 nan 8.370 nan 0.000 0.431 30 T N 3.391 117.967 114.554 0.037 0.000 2.833 30 T HA 0.608 4.958 4.350 0.001 0.000 0.297 30 T C -0.372 174.350 174.700 0.036 0.000 1.015 30 T CA -0.815 61.321 62.100 0.059 0.000 0.963 30 T CB 0.641 69.540 68.868 0.052 0.000 0.955 30 T HN 0.396 nan 8.240 nan 0.000 0.449 31 R N 1.135 121.687 120.500 0.087 0.000 2.734 31 R HA 0.652 4.993 4.340 0.001 0.000 0.271 31 R C -1.565 174.874 176.300 0.231 0.000 1.021 31 R CA -1.107 55.008 56.100 0.024 0.000 0.893 31 R CB 0.821 31.125 30.300 0.006 0.000 1.244 31 R HN 0.177 nan 8.270 nan 0.000 0.464 32 F N 2.384 122.358 119.950 0.040 0.000 2.438 32 F HA 0.220 4.747 4.527 0.001 0.000 0.356 32 F C 1.370 177.191 175.800 0.035 0.000 1.099 32 F CA -0.849 57.147 58.000 -0.008 0.000 1.185 32 F CB 0.585 39.567 39.000 -0.031 0.000 1.115 32 F HN 0.791 nan 8.300 nan 0.000 0.526 33 H N -0.670 118.558 119.070 0.263 0.000 2.750 33 H HA 0.248 4.804 4.556 0.001 0.000 0.263 33 H C -0.275 175.185 175.328 0.220 0.000 0.964 33 H CA 0.228 56.393 56.048 0.196 0.000 1.205 33 H CB 0.225 30.085 29.762 0.164 0.000 1.454 33 H HN 0.570 nan 8.280 nan 0.000 0.503 34 H N -0.232 118.700 119.070 -0.230 0.000 3.086 34 H HA 0.477 5.034 4.556 0.001 0.000 0.353 34 H C -1.619 173.619 175.328 -0.149 0.000 1.134 34 H CA -0.738 55.254 56.048 -0.094 0.000 1.248 34 H CB 2.060 31.822 29.762 -0.000 0.000 1.878 34 H HN 0.174 nan 8.280 nan 0.000 0.527 35 S N 3.569 118.861 115.700 -0.681 0.000 2.596 35 S HA 0.330 4.801 4.470 0.001 0.000 0.318 35 S C -0.976 173.234 174.600 -0.651 0.000 1.097 35 S CA -0.722 57.169 58.200 -0.514 0.000 1.080 35 S CB 0.880 63.904 63.200 -0.293 0.000 0.991 35 S HN 0.628 nan 8.310 nan 0.000 0.471 36 E N 3.482 123.476 120.200 -0.343 0.000 2.167 36 E HA 0.265 4.615 4.350 0.001 0.000 0.284 36 E C -0.546 176.004 176.600 -0.083 0.000 1.016 36 E CA -0.349 55.986 56.400 -0.109 0.000 0.817 36 E CB 0.754 30.516 29.700 0.104 0.000 1.080 36 E HN 0.504 nan 8.360 nan 0.000 0.397 37 K N 5.493 125.855 120.400 -0.064 0.000 2.276 37 K HA 0.258 4.578 4.320 0.001 0.000 0.285 37 K C -0.858 175.731 176.600 -0.018 0.000 1.062 37 K CA -0.414 55.846 56.287 -0.045 0.000 0.918 37 K CB 0.354 32.829 32.500 -0.041 0.000 1.055 37 K HN 0.608 nan 8.250 nan 0.000 0.477 38 L N 4.141 125.354 121.223 -0.017 0.000 2.313 38 L HA 0.286 4.627 4.340 0.001 0.000 0.283 38 L C -0.039 176.827 176.870 -0.006 0.000 1.013 38 L CA -0.940 53.896 54.840 -0.006 0.000 0.816 38 L CB 1.619 43.676 42.059 -0.003 0.000 1.236 38 L HN 0.548 nan 8.230 nan 0.000 0.419 39 D N 2.230 122.628 120.400 -0.003 0.000 2.348 39 D HA 0.113 4.753 4.640 0.001 0.000 0.249 39 D C 0.062 176.361 176.300 -0.002 0.000 1.110 39 D CA -0.447 53.551 54.000 -0.003 0.000 0.967 39 D CB 1.151 41.949 40.800 -0.003 0.000 1.139 39 D HN 0.266 nan 8.370 nan 0.000 0.466 40 K N 0.140 120.539 120.400 -0.002 0.000 2.473 40 K HA 0.101 4.421 4.320 0.001 0.000 0.277 40 K C 0.873 177.470 176.600 -0.004 0.000 1.052 40 K CA 0.968 57.254 56.287 -0.002 0.000 1.114 40 K CB -0.177 32.321 32.500 -0.004 0.000 0.869 40 K HN 0.640 nan 8.250 nan 0.000 0.481 41 G N 3.008 111.805 108.800 -0.004 0.000 2.217 41 G HA2 -0.252 3.709 3.960 0.001 0.000 0.246 41 G HA3 -0.252 3.709 3.960 0.001 0.000 0.246 41 G C -0.287 174.611 174.900 -0.004 0.000 0.990 41 G CA 0.154 45.249 45.100 -0.008 0.000 0.627 41 G HN 0.692 nan 8.290 nan 0.000 0.522 42 E N 0.029 120.229 120.200 0.001 0.000 2.366 42 E HA 0.487 4.837 4.350 0.001 0.000 0.266 42 E C -0.219 176.387 176.600 0.009 0.000 1.051 42 E CA -0.231 56.171 56.400 0.003 0.000 0.884 42 E CB 2.050 31.752 29.700 0.003 0.000 1.006 42 E HN 0.150 nan 8.360 nan 0.000 0.417 43 V N 3.259 123.179 119.914 0.010 0.000 2.540 43 V HA 0.307 4.428 4.120 0.001 0.000 0.302 43 V C -0.742 175.361 176.094 0.014 0.000 1.035 43 V CA -0.855 61.456 62.300 0.019 0.000 0.873 43 V CB 1.575 33.411 31.823 0.022 0.000 0.992 43 V HN 0.435 nan 8.190 nan 0.000 0.428 44 L N 6.289 127.523 121.223 0.018 0.000 2.333 44 L HA 0.710 5.051 4.340 0.001 0.000 0.280 44 L C -0.866 176.015 176.870 0.019 0.000 1.004 44 L CA 0.062 54.909 54.840 0.011 0.000 0.820 44 L CB 1.470 43.535 42.059 0.010 0.000 1.247 44 L HN 0.580 nan 8.230 nan 0.000 0.416 45 I N 5.544 126.117 120.570 0.006 0.000 2.354 45 I HA 0.707 4.878 4.170 0.001 0.000 0.286 45 I C -0.205 175.908 176.117 -0.007 0.000 1.007 45 I CA -0.188 61.124 61.300 0.021 0.000 1.167 45 I CB 1.594 39.567 38.000 -0.046 0.000 1.320 45 I HN 0.732 nan 8.210 nan 0.000 0.458 46 A N 6.119 128.949 122.820 0.017 0.000 2.356 46 A HA 0.681 5.001 4.320 0.001 0.000 0.310 46 A C -0.636 176.909 177.584 -0.066 0.000 1.075 46 A CA -0.600 51.416 52.037 -0.035 0.000 0.746 46 A CB 1.115 20.080 19.000 -0.058 0.000 1.221 46 A HN 0.662 nan 8.150 nan 0.000 0.443 47 Q N 0.630 120.400 119.800 -0.050 0.000 2.221 47 Q HA 0.486 4.826 4.340 0.001 0.000 0.242 47 Q C -1.129 174.790 176.000 -0.134 0.000 0.940 47 Q CA -0.389 55.390 55.803 -0.041 0.000 0.896 47 Q CB 1.097 29.863 28.738 0.047 0.000 1.226 47 Q HN 0.656 nan 8.270 nan 0.000 0.463 48 F N 0.863 120.869 119.950 0.095 0.000 2.459 48 F HA 0.219 4.746 4.527 0.001 0.000 0.346 48 F C 1.001 176.846 175.800 0.075 0.000 1.128 48 F CA 0.037 58.084 58.000 0.079 0.000 1.268 48 F CB 0.848 39.883 39.000 0.058 0.000 1.161 48 F HN 0.473 nan 8.300 nan 0.000 0.583 49 T N -2.111 112.611 114.554 0.279 0.000 2.754 49 T HA 0.253 4.603 4.350 0.001 0.000 0.296 49 T C 0.717 175.486 174.700 0.115 0.000 1.205 49 T CA -0.761 61.442 62.100 0.172 0.000 1.009 49 T CB 1.381 70.348 68.868 0.164 0.000 1.368 49 T HN 0.648 nan 8.240 nan 0.000 0.509 50 E N -0.250 119.985 120.200 0.058 0.000 2.187 50 E HA -0.284 4.067 4.350 0.001 0.000 0.199 50 E C 1.157 177.611 176.600 -0.243 0.000 1.004 50 E CA 1.846 58.193 56.400 -0.088 0.000 0.813 50 E CB -0.182 29.445 29.700 -0.122 0.000 0.736 50 E HN 0.754 nan 8.360 nan 0.000 0.468 51 H N -1.668 117.406 119.070 0.007 0.000 2.595 51 H HA 0.220 4.777 4.556 0.001 0.000 0.265 51 H C -0.326 175.028 175.328 0.043 0.000 0.953 51 H CA 0.790 56.801 56.048 -0.061 0.000 1.197 51 H CB 1.071 30.706 29.762 -0.211 0.000 1.438 51 H HN -0.113 nan 8.280 nan 0.000 0.531 52 T N -0.070 114.638 114.554 0.257 0.000 2.864 52 T HA 0.202 4.553 4.350 0.001 0.000 0.299 52 T C 0.423 175.327 174.700 0.339 0.000 1.011 52 T CA -0.457 61.869 62.100 0.377 0.000 0.975 52 T CB 1.271 70.388 68.868 0.414 0.000 0.962 52 T HN 0.278 nan 8.240 nan 0.000 0.448 53 S N 1.032 116.877 115.700 0.243 0.000 2.559 53 S HA 0.657 5.128 4.470 0.001 0.000 0.226 53 S C 0.497 175.107 174.600 0.017 0.000 1.000 53 S CA -0.364 57.884 58.200 0.081 0.000 0.948 53 S CB 0.504 63.700 63.200 -0.006 0.000 0.870 53 S HN 0.846 nan 8.310 nan 0.000 0.497 54 A N 0.856 123.816 122.820 0.233 0.000 2.574 54 A HA 0.789 5.109 4.320 0.001 0.000 0.297 54 A C -1.394 176.368 177.584 0.296 0.000 1.062 54 A CA -0.728 51.462 52.037 0.255 0.000 0.686 54 A CB 1.071 20.146 19.000 0.125 0.000 1.285 54 A HN 0.373 nan 8.150 nan 0.000 0.403 55 I N 1.208 121.949 120.570 0.285 0.000 2.498 55 I HA 0.441 4.611 4.170 0.001 0.000 0.290 55 I C -0.217 175.920 176.117 0.035 0.000 1.032 55 I CA -0.469 60.897 61.300 0.110 0.000 1.073 55 I CB 2.306 40.332 38.000 0.044 0.000 1.251 55 I HN 0.684 nan 8.210 nan 0.000 0.426 56 K N 5.407 125.767 120.400 -0.067 0.000 2.244 56 K HA 0.703 5.024 4.320 0.001 0.000 0.260 56 K C -1.485 175.050 176.600 -0.108 0.000 0.951 56 K CA -0.560 55.672 56.287 -0.091 0.000 0.826 56 K CB 1.861 34.255 32.500 -0.177 0.000 1.108 56 K HN 0.385 nan 8.250 nan 0.000 0.433 57 V N 4.783 124.658 119.914 -0.065 0.000 2.384 57 V HA 0.426 4.546 4.120 0.001 0.000 0.287 57 V C -0.273 175.790 176.094 -0.051 0.000 1.020 57 V CA -0.812 61.452 62.300 -0.060 0.000 0.850 57 V CB 1.255 33.056 31.823 -0.037 0.000 0.987 57 V HN 0.723 nan 8.190 nan 0.000 0.436 58 R N 3.089 123.553 120.500 -0.061 0.000 2.387 58 R HA 0.701 5.042 4.340 0.001 0.000 0.314 58 R C 0.210 176.492 176.300 -0.029 0.000 0.958 58 R CA 0.525 56.599 56.100 -0.042 0.000 0.846 58 R CB 1.584 31.852 30.300 -0.054 0.000 1.147 58 R HN 1.131 nan 8.270 nan 0.000 0.447 59 G N 2.558 111.349 108.800 -0.015 0.000 2.541 59 G HA2 -0.181 3.779 3.960 0.001 0.000 0.686 59 G HA3 -0.181 3.779 3.960 0.001 0.000 0.686 59 G C -1.374 173.527 174.900 0.002 0.000 1.286 59 G CA -0.907 44.189 45.100 -0.007 0.000 0.894 59 G HN 0.549 nan 8.290 nan 0.000 0.575 60 K N 0.330 120.735 120.400 0.009 0.000 2.349 60 K HA 0.600 4.921 4.320 0.001 0.000 0.289 60 K C 0.232 176.851 176.600 0.031 0.000 1.064 60 K CA 0.438 56.738 56.287 0.020 0.000 0.947 60 K CB 0.201 32.713 32.500 0.021 0.000 1.007 60 K HN 1.557 nan 8.250 nan 0.000 0.478 61 A N 4.364 127.211 122.820 0.045 0.000 2.574 61 A HA 0.300 4.620 4.320 0.001 0.000 0.297 61 A C -2.163 175.490 177.584 0.116 0.000 1.062 61 A CA -0.731 51.347 52.037 0.069 0.000 0.686 61 A CB 0.805 19.827 19.000 0.037 0.000 1.285 61 A HN 0.710 nan 8.150 nan 0.000 0.403 62 Y N 1.480 121.778 120.300 -0.004 0.000 2.341 62 Y HA 0.689 5.239 4.550 0.000 0.000 0.340 62 Y C -0.550 175.349 175.900 -0.002 0.000 0.997 62 Y CA -0.339 57.761 58.100 -0.001 0.000 1.149 62 Y CB 0.808 39.269 38.460 0.001 0.000 1.171 62 Y HN 0.527 nan 8.280 nan 0.000 0.494 63 I N 5.903 126.345 120.570 -0.213 0.000 2.465 63 I HA 0.344 4.515 4.170 0.001 0.000 0.291 63 I C -0.974 175.017 176.117 -0.209 0.000 1.014 63 I CA -0.658 60.561 61.300 -0.135 0.000 1.093 63 I CB 1.918 39.863 38.000 -0.093 0.000 1.267 63 I HN 0.503 nan 8.210 nan 0.000 0.431 64 Q N 4.487 124.225 119.800 -0.104 0.000 2.333 64 Q HA 0.622 4.963 4.340 0.001 0.000 0.267 64 Q C -0.514 175.406 176.000 -0.134 0.000 1.012 64 Q CA -0.804 54.933 55.803 -0.109 0.000 0.824 64 Q CB 2.665 31.386 28.738 -0.029 0.000 1.290 64 Q HN 0.765 nan 8.270 nan 0.000 0.449 65 T N -2.408 112.048 114.554 -0.164 0.000 2.742 65 T HA 0.372 4.722 4.350 0.001 0.000 0.282 65 T C 0.671 175.201 174.700 -0.282 0.000 1.025 65 T CA -0.896 61.054 62.100 -0.251 0.000 1.020 65 T CB 1.404 70.150 68.868 -0.203 0.000 1.317 65 T HN 0.650 nan 8.240 nan 0.000 0.538 66 R N -0.537 119.722 120.500 -0.402 0.000 2.159 66 R HA -0.129 4.211 4.340 0.001 0.000 0.237 66 R C 1.380 177.519 176.300 -0.268 0.000 1.131 66 R CA 1.515 57.394 56.100 -0.368 0.000 0.982 66 R CB -0.360 29.664 30.300 -0.459 0.000 0.868 66 R HN 0.656 nan 8.270 nan 0.000 0.453 67 H N -1.397 117.632 119.070 -0.068 0.000 2.539 67 H HA 0.304 4.860 4.556 0.001 0.000 0.269 67 H C 1.019 176.315 175.328 -0.053 0.000 0.980 67 H CA 0.814 56.832 56.048 -0.049 0.000 1.152 67 H CB 0.795 30.535 29.762 -0.037 0.000 1.407 67 H HN 0.455 nan 8.280 nan 0.000 0.564 68 G N -0.008 108.792 108.800 0.001 0.000 2.318 68 G HA2 -0.150 3.811 3.960 0.001 0.000 0.367 68 G HA3 -0.150 3.811 3.960 0.001 0.000 0.367 68 G C -1.198 173.656 174.900 -0.076 0.000 1.260 68 G CA -0.428 44.656 45.100 -0.027 0.000 1.055 68 G HN 0.099 nan 8.290 nan 0.000 0.484 69 V N 0.650 120.500 119.914 -0.106 0.000 2.546 69 V HA 0.698 4.818 4.120 0.001 0.000 0.284 69 V C 0.579 176.554 176.094 -0.198 0.000 1.050 69 V CA 0.079 62.242 62.300 -0.229 0.000 0.981 69 V CB 1.192 32.843 31.823 -0.287 0.000 0.990 69 V HN 0.862 nan 8.190 nan 0.000 0.474 70 I N 2.802 123.228 120.570 -0.239 0.000 2.865 70 I HA 0.533 4.703 4.170 0.001 0.000 0.302 70 I C -0.659 175.339 176.117 -0.198 0.000 1.140 70 I CA -0.296 60.906 61.300 -0.163 0.000 1.021 70 I CB 2.461 40.410 38.000 -0.084 0.000 1.233 70 I HN 0.615 nan 8.210 nan 0.000 0.427 71 E N 3.873 124.007 120.200 -0.111 0.000 2.199 71 E HA 0.363 4.714 4.350 0.001 0.000 0.265 71 E C -1.025 175.562 176.600 -0.022 0.000 0.882 71 E CA -0.586 55.779 56.400 -0.057 0.000 0.759 71 E CB 1.877 31.579 29.700 0.003 0.000 1.148 71 E HN 0.636 nan 8.360 nan 0.000 0.412 72 S N 2.704 118.398 115.700 -0.010 0.000 2.601 72 S HA 0.348 4.819 4.470 0.001 0.000 0.271 72 S C -0.028 174.578 174.600 0.010 0.000 1.305 72 S CA -0.691 57.508 58.200 -0.002 0.000 1.022 72 S CB 1.379 64.576 63.200 -0.005 0.000 0.940 72 S HN 0.427 nan 8.310 nan 0.000 0.525 73 E N 0.300 120.505 120.200 0.007 0.000 2.248 73 E HA 0.532 4.883 4.350 0.001 0.000 0.267 73 E C 0.535 177.139 176.600 0.007 0.000 0.877 73 E CA -0.964 55.443 56.400 0.011 0.000 0.759 73 E CB 1.764 31.471 29.700 0.012 0.000 1.182 73 E HN 0.826 nan 8.360 nan 0.000 0.418 74 G N 0.000 108.805 108.800 0.008 0.000 5.446 74 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 74 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 74 G CA 0.000 45.103 45.100 0.005 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925