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_O 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 0.000 174.731 174.700 0.052 0.000 0.000 5 T CA 0.000 62.125 62.100 0.042 0.000 0.000 5 T CB 0.000 68.885 68.868 0.028 0.000 0.000 6 N N 1.466 120.201 118.700 0.058 0.000 2.412 6 N HA 0.238 4.978 4.740 0.001 0.000 0.184 6 N C 0.353 175.922 175.510 0.098 0.000 1.101 6 N CA 0.112 53.202 53.050 0.067 0.000 0.881 6 N CB 0.312 38.830 38.487 0.052 0.000 0.969 6 N HN 0.504 nan 8.380 nan 0.000 0.459 7 S N 0.513 116.283 115.700 0.117 0.000 2.576 7 S HA -0.001 4.470 4.470 0.001 0.000 0.272 7 S C 0.022 174.749 174.600 0.210 0.000 1.352 7 S CA -0.423 57.871 58.200 0.157 0.000 1.021 7 S CB 0.539 63.853 63.200 0.190 0.000 0.887 7 S HN 0.193 nan 8.310 nan 0.000 0.542 8 D N 0.893 121.420 120.400 0.212 0.000 2.406 8 D HA 0.262 4.903 4.640 0.001 0.000 0.234 8 D C -0.251 176.186 176.300 0.228 0.000 1.196 8 D CA 0.809 54.912 54.000 0.172 0.000 0.881 8 D CB 0.258 41.157 40.800 0.166 0.000 1.205 8 D HN 0.449 nan 8.370 nan 0.000 0.453 9 F N -1.444 118.513 119.950 0.012 0.000 2.626 9 F HA 0.558 5.085 4.527 0.000 0.000 0.311 9 F C -0.870 174.865 175.800 -0.109 0.000 1.088 9 F CA -1.252 56.690 58.000 -0.097 0.000 0.949 9 F CB 0.942 39.903 39.000 -0.065 0.000 1.322 9 F HN 0.100 nan 8.300 nan 0.000 0.461 10 V N 0.234 120.148 119.914 0.001 0.000 2.715 10 V HA 0.880 5.000 4.120 0.001 0.000 0.310 10 V C -1.288 174.884 176.094 0.130 0.000 1.054 10 V CA -0.996 61.282 62.300 -0.037 0.000 0.928 10 V CB 1.404 33.162 31.823 -0.108 0.000 1.007 10 V HN 0.866 nan 8.190 nan 0.000 0.437 11 V N 5.251 125.226 119.914 0.103 0.000 2.398 11 V HA 0.581 4.701 4.120 0.001 0.000 0.286 11 V C -0.289 175.847 176.094 0.069 0.000 1.026 11 V CA -0.233 62.143 62.300 0.127 0.000 0.868 11 V CB 1.246 33.165 31.823 0.161 0.000 0.982 11 V HN 0.816 nan 8.190 nan 0.000 0.443 12 I N 4.853 125.459 120.570 0.061 0.000 2.447 12 I HA 0.455 4.625 4.170 0.001 0.000 0.287 12 I C -0.198 175.958 176.117 0.066 0.000 1.023 12 I CA -0.301 61.030 61.300 0.051 0.000 1.083 12 I CB 1.704 39.717 38.000 0.020 0.000 1.245 12 I HN 0.487 nan 8.210 nan 0.000 0.434 13 K N 5.775 126.235 120.400 0.100 0.000 2.265 13 K HA 0.762 5.082 4.320 0.001 0.000 0.267 13 K C -0.441 176.201 176.600 0.070 0.000 0.994 13 K CA -0.573 55.763 56.287 0.082 0.000 0.860 13 K CB 1.385 33.941 32.500 0.094 0.000 1.099 13 K HN 0.730 nan 8.250 nan 0.000 0.448 14 A N 5.226 128.068 122.820 0.037 0.000 2.492 14 A HA 0.184 4.504 4.320 0.001 0.000 0.254 14 A C 0.568 178.166 177.584 0.023 0.000 1.091 14 A CA -0.187 51.864 52.037 0.025 0.000 0.768 14 A CB -0.050 18.955 19.000 0.008 0.000 1.028 14 A HN 0.929 nan 8.150 nan 0.000 0.498 15 L N 1.588 122.827 121.223 0.028 0.000 2.640 15 L HA 0.226 4.566 4.340 0.001 0.000 0.230 15 L C 0.755 177.630 176.870 0.009 0.000 1.123 15 L CA 0.232 55.084 54.840 0.019 0.000 0.900 15 L CB -0.451 41.628 42.059 0.034 0.000 1.146 15 L HN 0.958 nan 8.230 nan 0.000 0.484 16 E N -2.272 117.932 120.200 0.006 0.000 2.445 16 E HA 0.287 4.638 4.350 0.001 0.000 0.279 16 E C -1.518 175.080 176.600 -0.004 0.000 1.018 16 E CA -0.990 55.410 56.400 -0.000 0.000 0.816 16 E CB 1.137 30.837 29.700 0.000 0.000 1.356 16 E HN -0.225 nan 8.360 nan 0.000 0.462 17 D N -0.056 120.340 120.400 -0.007 0.000 2.372 17 D HA 0.356 4.997 4.640 0.001 0.000 0.243 17 D C 0.900 177.191 176.300 -0.015 0.000 1.121 17 D CA 1.669 55.663 54.000 -0.010 0.000 0.898 17 D CB 1.194 41.988 40.800 -0.010 0.000 1.202 17 D HN 0.855 nan 8.370 nan 0.000 0.428 18 G N 0.661 109.450 108.800 -0.020 0.000 2.132 18 G HA2 -0.235 3.725 3.960 0.001 0.000 0.234 18 G HA3 -0.235 3.725 3.960 0.001 0.000 0.234 18 G C 0.287 175.165 174.900 -0.036 0.000 0.989 18 G CA -0.026 45.057 45.100 -0.028 0.000 0.676 18 G HN 0.482 nan 8.290 nan 0.000 0.522 19 V N 1.452 121.347 119.914 -0.030 0.000 2.655 19 V HA 0.210 4.330 4.120 0.001 0.000 0.300 19 V C 0.549 176.610 176.094 -0.055 0.000 1.044 19 V CA -0.118 62.161 62.300 -0.035 0.000 1.095 19 V CB 1.053 32.864 31.823 -0.019 0.000 0.952 19 V HN 0.423 nan 8.190 nan 0.000 0.485 20 N N 3.537 122.191 118.700 -0.077 0.000 2.408 20 N HA 0.386 5.126 4.740 0.001 0.000 0.280 20 N C -0.981 174.460 175.510 -0.115 0.000 1.002 20 N CA -0.395 52.587 53.050 -0.113 0.000 0.907 20 N CB 2.249 40.643 38.487 -0.156 0.000 1.161 20 N HN 0.363 nan 8.380 nan 0.000 0.488 21 V N 4.396 124.245 119.914 -0.107 0.000 2.333 21 V HA 0.419 4.540 4.120 0.001 0.000 0.274 21 V C 0.306 176.322 176.094 -0.130 0.000 1.028 21 V CA -0.501 61.744 62.300 -0.091 0.000 0.851 21 V CB 0.631 32.428 31.823 -0.044 0.000 1.000 21 V HN 0.492 nan 8.190 nan 0.000 0.456 22 I N 4.182 124.652 120.570 -0.166 0.000 2.378 22 I HA 0.545 4.715 4.170 0.001 0.000 0.291 22 I C 0.828 176.870 176.117 -0.125 0.000 0.992 22 I CA -0.424 60.731 61.300 -0.241 0.000 1.154 22 I CB 1.827 39.533 38.000 -0.491 0.000 1.315 22 I HN 0.652 nan 8.210 nan 0.000 0.448 23 G N 6.744 115.443 108.800 -0.167 0.000 2.325 23 G HA2 0.582 4.542 3.960 0.001 0.000 0.298 23 G HA3 0.582 4.542 3.960 0.001 0.000 0.298 23 G C -0.784 174.036 174.900 -0.132 0.000 1.134 23 G CA -0.349 44.648 45.100 -0.171 0.000 0.876 23 G HN 0.298 nan 8.290 nan 0.000 0.452 24 L N 1.931 123.260 121.223 0.177 0.000 2.325 24 L HA 0.394 4.735 4.340 0.001 0.000 0.279 24 L C 1.244 178.321 176.870 0.345 0.000 1.054 24 L CA -0.496 54.505 54.840 0.269 0.000 0.804 24 L CB 1.670 43.872 42.059 0.238 0.000 1.200 24 L HN 0.651 nan 8.230 nan 0.000 0.436 25 T N 0.163 114.917 114.554 0.333 0.000 2.888 25 T HA 0.218 4.568 4.350 0.001 0.000 0.301 25 T C 0.331 175.128 174.700 0.162 0.000 1.001 25 T CA -0.652 61.619 62.100 0.286 0.000 1.147 25 T CB 0.341 69.325 68.868 0.192 0.000 0.931 25 T HN 0.574 nan 8.240 nan 0.000 0.541 26 R N 1.793 122.368 120.500 0.126 0.000 2.590 26 R HA 0.503 4.844 4.340 0.001 0.000 0.274 26 R C 0.765 177.079 176.300 0.024 0.000 1.061 26 R CA 0.975 57.109 56.100 0.056 0.000 1.081 26 R CB -0.370 29.941 30.300 0.018 0.000 0.984 26 R HN 1.189 nan 8.270 nan 0.000 0.448 27 G N 1.149 109.955 108.800 0.011 0.000 2.316 27 G HA2 0.013 3.973 3.960 0.001 0.000 0.349 27 G HA3 0.013 3.973 3.960 0.001 0.000 0.349 27 G C 0.049 174.951 174.900 0.002 0.000 1.274 27 G CA -0.177 44.923 45.100 0.000 0.000 1.018 27 G HN 0.703 nan 8.290 nan 0.000 0.486 28 A N -0.646 122.174 122.820 -0.001 0.000 1.969 28 A HA 0.314 4.634 4.320 0.001 0.000 0.218 28 A C 1.059 178.642 177.584 -0.001 0.000 1.169 28 A CA 2.445 54.480 52.037 -0.003 0.000 0.635 28 A CB -0.512 18.486 19.000 -0.004 0.000 0.810 28 A HN 0.897 nan 8.150 nan 0.000 0.445 29 D N -0.928 119.475 120.400 0.003 0.000 2.210 29 D HA 0.478 5.118 4.640 0.001 0.000 0.249 29 D C -0.827 175.476 176.300 0.005 0.000 1.062 29 D CA 0.149 54.150 54.000 0.001 0.000 0.891 29 D CB 0.948 41.752 40.800 0.007 0.000 1.186 29 D HN 0.045 nan 8.370 nan 0.000 0.432 30 T N 3.839 118.383 114.554 -0.017 0.000 2.815 30 T HA 0.580 4.931 4.350 0.001 0.000 0.289 30 T C -0.586 174.056 174.700 -0.096 0.000 1.000 30 T CA -0.822 61.260 62.100 -0.029 0.000 0.958 30 T CB 0.773 69.620 68.868 -0.036 0.000 0.944 30 T HN 0.511 nan 8.240 nan 0.000 0.442 31 R N 0.979 121.426 120.500 -0.088 0.000 2.752 31 R HA 0.658 4.998 4.340 0.001 0.000 0.271 31 R C -1.612 174.631 176.300 -0.095 0.000 1.026 31 R CA -1.100 54.875 56.100 -0.209 0.000 0.901 31 R CB 0.704 30.946 30.300 -0.096 0.000 1.243 31 R HN 0.221 nan 8.270 nan 0.000 0.463 32 F N 2.044 122.016 119.950 0.035 0.000 2.467 32 F HA 0.223 4.751 4.527 0.001 0.000 0.362 32 F C 1.429 177.249 175.800 0.032 0.000 1.090 32 F CA -0.367 57.625 58.000 -0.013 0.000 1.202 32 F CB 0.681 39.656 39.000 -0.041 0.000 1.113 32 F HN 0.796 nan 8.300 nan 0.000 0.541 33 H N -0.917 118.310 119.070 0.262 0.000 2.750 33 H HA 0.270 4.827 4.556 0.001 0.000 0.263 33 H C -0.294 175.165 175.328 0.218 0.000 0.964 33 H CA 0.224 56.386 56.048 0.189 0.000 1.205 33 H CB 0.172 30.025 29.762 0.152 0.000 1.454 33 H HN 0.585 nan 8.280 nan 0.000 0.503 34 H N -0.385 118.562 119.070 -0.205 0.000 3.086 34 H HA 0.489 5.045 4.556 0.001 0.000 0.353 34 H C -1.661 173.575 175.328 -0.154 0.000 1.134 34 H CA -0.760 55.234 56.048 -0.090 0.000 1.248 34 H CB 2.042 31.806 29.762 0.002 0.000 1.878 34 H HN 0.158 nan 8.280 nan 0.000 0.527 35 S N 3.328 118.593 115.700 -0.726 0.000 2.640 35 S HA 0.289 4.760 4.470 0.001 0.000 0.320 35 S C -0.993 173.193 174.600 -0.690 0.000 1.097 35 S CA -0.680 57.182 58.200 -0.564 0.000 1.092 35 S CB 0.643 63.624 63.200 -0.365 0.000 0.988 35 S HN 0.623 nan 8.310 nan 0.000 0.470 36 E N 3.634 123.604 120.200 -0.384 0.000 2.130 36 E HA 0.265 4.615 4.350 0.001 0.000 0.284 36 E C -0.417 176.124 176.600 -0.098 0.000 1.018 36 E CA -0.337 55.988 56.400 -0.125 0.000 0.817 36 E CB 0.653 30.410 29.700 0.096 0.000 1.078 36 E HN 0.551 nan 8.360 nan 0.000 0.396 37 K N 5.229 125.580 120.400 -0.081 0.000 2.258 37 K HA 0.279 4.599 4.320 0.001 0.000 0.284 37 K C -0.880 175.702 176.600 -0.030 0.000 1.051 37 K CA -0.377 55.874 56.287 -0.061 0.000 0.923 37 K CB 0.417 32.882 32.500 -0.058 0.000 1.046 37 K HN 0.544 nan 8.250 nan 0.000 0.474 38 L N 3.940 125.146 121.223 -0.027 0.000 2.322 38 L HA 0.346 4.686 4.340 0.001 0.000 0.281 38 L C -0.451 176.412 176.870 -0.013 0.000 1.014 38 L CA -1.046 53.786 54.840 -0.014 0.000 0.815 38 L CB 1.748 43.802 42.059 -0.008 0.000 1.247 38 L HN 0.728 nan 8.230 nan 0.000 0.421 39 D N 1.754 122.148 120.400 -0.009 0.000 2.332 39 D HA 0.187 4.827 4.640 0.001 0.000 0.252 39 D C -0.056 176.241 176.300 -0.005 0.000 1.050 39 D CA -0.492 53.503 54.000 -0.009 0.000 0.970 39 D CB 1.143 41.938 40.800 -0.009 0.000 1.141 39 D HN 0.231 nan 8.370 nan 0.000 0.485 40 K N 0.174 120.571 120.400 -0.006 0.000 2.511 40 K HA 0.150 4.470 4.320 0.001 0.000 0.280 40 K C 0.928 177.525 176.600 -0.005 0.000 1.008 40 K CA 1.031 57.315 56.287 -0.004 0.000 1.050 40 K CB -0.073 32.423 32.500 -0.006 0.000 0.889 40 K HN 0.629 nan 8.250 nan 0.000 0.484 41 G N 2.911 111.709 108.800 -0.004 0.000 2.253 41 G HA2 -0.279 3.681 3.960 0.001 0.000 0.251 41 G HA3 -0.279 3.681 3.960 0.001 0.000 0.251 41 G C -0.236 174.662 174.900 -0.004 0.000 0.998 41 G CA 0.282 45.377 45.100 -0.008 0.000 0.621 41 G HN 0.703 nan 8.290 nan 0.000 0.524 42 E N -0.001 120.199 120.200 -0.000 0.000 2.398 42 E HA 0.458 4.808 4.350 0.001 0.000 0.263 42 E C -0.214 176.392 176.600 0.009 0.000 1.046 42 E CA -0.058 56.343 56.400 0.002 0.000 0.908 42 E CB 1.855 31.556 29.700 0.001 0.000 0.963 42 E HN 0.149 nan 8.360 nan 0.000 0.431 43 V N 3.666 123.586 119.914 0.010 0.000 2.540 43 V HA 0.316 4.436 4.120 0.001 0.000 0.302 43 V C -0.780 175.322 176.094 0.014 0.000 1.035 43 V CA -0.790 61.522 62.300 0.020 0.000 0.873 43 V CB 1.586 33.423 31.823 0.023 0.000 0.992 43 V HN 0.428 nan 8.190 nan 0.000 0.428 44 L N 6.370 127.604 121.223 0.019 0.000 2.341 44 L HA 0.745 5.086 4.340 0.001 0.000 0.278 44 L C -0.983 175.898 176.870 0.020 0.000 1.005 44 L CA 0.005 54.851 54.840 0.011 0.000 0.818 44 L CB 1.665 43.730 42.059 0.011 0.000 1.259 44 L HN 0.579 nan 8.230 nan 0.000 0.418 45 I N 5.258 125.828 120.570 0.000 0.000 2.411 45 I HA 0.744 4.914 4.170 0.001 0.000 0.284 45 I C -0.346 175.761 176.117 -0.017 0.000 1.012 45 I CA -0.166 61.139 61.300 0.009 0.000 1.119 45 I CB 1.722 39.676 38.000 -0.078 0.000 1.261 45 I HN 0.693 nan 8.210 nan 0.000 0.448 46 A N 5.882 128.718 122.820 0.027 0.000 2.374 46 A HA 0.743 5.064 4.320 0.001 0.000 0.305 46 A C -0.686 176.877 177.584 -0.036 0.000 1.053 46 A CA -0.614 51.409 52.037 -0.023 0.000 0.726 46 A CB 1.184 20.155 19.000 -0.048 0.000 1.229 46 A HN 0.654 nan 8.150 nan 0.000 0.431 47 Q N 0.454 120.237 119.800 -0.029 0.000 2.212 47 Q HA 0.520 4.860 4.340 0.001 0.000 0.238 47 Q C -1.235 174.692 176.000 -0.121 0.000 0.955 47 Q CA -0.376 55.422 55.803 -0.009 0.000 0.906 47 Q CB 1.160 29.942 28.738 0.074 0.000 1.215 47 Q HN 0.652 nan 8.270 nan 0.000 0.478 48 F N 0.816 120.828 119.950 0.104 0.000 2.399 48 F HA 0.272 4.799 4.527 0.001 0.000 0.342 48 F C 0.912 176.758 175.800 0.077 0.000 1.106 48 F CA -0.000 58.051 58.000 0.085 0.000 1.196 48 F CB 1.129 40.166 39.000 0.062 0.000 1.163 48 F HN 0.480 nan 8.300 nan 0.000 0.547 49 T N -1.834 112.879 114.554 0.266 0.000 2.778 49 T HA 0.267 4.618 4.350 0.001 0.000 0.293 49 T C 0.795 175.556 174.700 0.103 0.000 1.144 49 T CA -0.673 61.523 62.100 0.160 0.000 1.010 49 T CB 1.328 70.286 68.868 0.150 0.000 1.325 49 T HN 0.621 nan 8.240 nan 0.000 0.515 50 E N -0.142 120.078 120.200 0.033 0.000 2.147 50 E HA -0.283 4.068 4.350 0.001 0.000 0.199 50 E C 1.214 177.669 176.600 -0.241 0.000 1.005 50 E CA 1.997 58.323 56.400 -0.123 0.000 0.810 50 E CB -0.238 29.341 29.700 -0.201 0.000 0.736 50 E HN 0.779 nan 8.360 nan 0.000 0.460 51 H N -1.822 117.251 119.070 0.004 0.000 2.648 51 H HA 0.259 4.816 4.556 0.001 0.000 0.265 51 H C -0.436 174.902 175.328 0.016 0.000 0.961 51 H CA 0.725 56.735 56.048 -0.063 0.000 1.185 51 H CB 1.157 30.796 29.762 -0.204 0.000 1.449 51 H HN -0.094 nan 8.280 nan 0.000 0.523 52 T N -0.003 114.697 114.554 0.243 0.000 2.864 52 T HA 0.174 4.525 4.350 0.001 0.000 0.299 52 T C 0.513 175.430 174.700 0.362 0.000 1.011 52 T CA -0.437 61.884 62.100 0.369 0.000 0.975 52 T CB 1.269 70.375 68.868 0.397 0.000 0.962 52 T HN 0.282 nan 8.240 nan 0.000 0.448 53 S N 1.114 116.994 115.700 0.300 0.000 2.539 53 S HA 0.649 5.119 4.470 0.001 0.000 0.221 53 S C 0.535 175.263 174.600 0.213 0.000 0.987 53 S CA -0.294 58.031 58.200 0.208 0.000 0.929 53 S CB 0.464 63.707 63.200 0.071 0.000 0.832 53 S HN 0.859 nan 8.310 nan 0.000 0.492 54 A N 0.746 123.785 122.820 0.367 0.000 2.566 54 A HA 0.754 5.075 4.320 0.001 0.000 0.297 54 A C -1.400 176.387 177.584 0.339 0.000 1.059 54 A CA -0.713 51.548 52.037 0.374 0.000 0.691 54 A CB 0.977 20.096 19.000 0.198 0.000 1.282 54 A HN 0.365 nan 8.150 nan 0.000 0.401 55 I N 1.428 122.178 120.570 0.300 0.000 2.465 55 I HA 0.468 4.639 4.170 0.001 0.000 0.291 55 I C -0.118 176.056 176.117 0.096 0.000 1.014 55 I CA -0.482 60.895 61.300 0.129 0.000 1.093 55 I CB 2.240 40.238 38.000 -0.003 0.000 1.267 55 I HN 0.672 nan 8.210 nan 0.000 0.431 56 K N 5.665 126.089 120.400 0.040 0.000 2.270 56 K HA 0.722 5.043 4.320 0.001 0.000 0.255 56 K C -1.610 174.959 176.600 -0.052 0.000 0.936 56 K CA -0.556 55.737 56.287 0.010 0.000 0.809 56 K CB 2.001 34.506 32.500 0.009 0.000 1.131 56 K HN 0.398 nan 8.250 nan 0.000 0.427 57 V N 4.550 124.443 119.914 -0.034 0.000 2.448 57 V HA 0.495 4.615 4.120 0.001 0.000 0.295 57 V C -0.297 175.770 176.094 -0.046 0.000 1.025 57 V CA -0.877 61.395 62.300 -0.045 0.000 0.859 57 V CB 1.382 33.190 31.823 -0.025 0.000 0.988 57 V HN 0.746 nan 8.190 nan 0.000 0.431 58 R N 2.732 123.193 120.500 -0.065 0.000 2.599 58 R HA 0.724 5.064 4.340 0.001 0.000 0.295 58 R C 0.099 176.373 176.300 -0.044 0.000 0.963 58 R CA 0.474 56.541 56.100 -0.056 0.000 0.883 58 R CB 1.967 32.218 30.300 -0.082 0.000 1.171 58 R HN 1.190 nan 8.270 nan 0.000 0.450 59 G N 2.581 111.364 108.800 -0.028 0.000 2.661 59 G HA2 -0.206 3.755 3.960 0.001 0.000 0.685 59 G HA3 -0.206 3.755 3.960 0.001 0.000 0.685 59 G C -1.265 173.632 174.900 -0.006 0.000 1.298 59 G CA -0.724 44.365 45.100 -0.018 0.000 0.855 59 G HN 0.585 nan 8.290 nan 0.000 0.560 60 K N 0.339 120.741 120.400 0.003 0.000 2.349 60 K HA 0.604 4.924 4.320 0.001 0.000 0.289 60 K C 0.319 176.936 176.600 0.029 0.000 1.064 60 K CA 0.400 56.697 56.287 0.017 0.000 0.947 60 K CB 0.104 32.615 32.500 0.017 0.000 1.007 60 K HN 1.563 nan 8.250 nan 0.000 0.478 61 A N 4.284 127.130 122.820 0.043 0.000 2.587 61 A HA 0.351 4.671 4.320 0.001 0.000 0.293 61 A C -2.177 175.477 177.584 0.117 0.000 1.087 61 A CA -0.732 51.346 52.037 0.068 0.000 0.692 61 A CB 0.871 19.893 19.000 0.038 0.000 1.291 61 A HN 0.717 nan 8.150 nan 0.000 0.407 62 Y N 1.129 121.429 120.300 0.000 0.000 2.331 62 Y HA 0.703 5.253 4.550 0.001 0.000 0.338 62 Y C -0.669 175.235 175.900 0.006 0.000 0.976 62 Y CA -0.484 57.618 58.100 0.004 0.000 1.137 62 Y CB 0.941 39.404 38.460 0.005 0.000 1.172 62 Y HN 0.522 nan 8.280 nan 0.000 0.478 63 I N 6.087 126.529 120.570 -0.213 0.000 2.465 63 I HA 0.342 4.512 4.170 0.001 0.000 0.291 63 I C -1.020 174.978 176.117 -0.198 0.000 1.014 63 I CA -0.705 60.518 61.300 -0.128 0.000 1.093 63 I CB 1.902 39.851 38.000 -0.086 0.000 1.267 63 I HN 0.506 nan 8.210 nan 0.000 0.431 64 Q N 4.716 124.464 119.800 -0.087 0.000 2.322 64 Q HA 0.569 4.909 4.340 0.001 0.000 0.265 64 Q C -0.396 175.539 176.000 -0.109 0.000 0.985 64 Q CA -0.771 54.979 55.803 -0.088 0.000 0.849 64 Q CB 2.529 31.263 28.738 -0.007 0.000 1.274 64 Q HN 0.756 nan 8.270 nan 0.000 0.449 65 T N -2.239 112.231 114.554 -0.141 0.000 2.858 65 T HA 0.371 4.721 4.350 0.001 0.000 0.285 65 T C 0.760 175.307 174.700 -0.255 0.000 1.052 65 T CA -0.911 61.054 62.100 -0.226 0.000 1.009 65 T CB 1.490 70.238 68.868 -0.199 0.000 1.241 65 T HN 0.637 nan 8.240 nan 0.000 0.542 66 R N -0.531 119.745 120.500 -0.374 0.000 2.170 66 R HA -0.144 4.196 4.340 0.001 0.000 0.242 66 R C 1.352 177.544 176.300 -0.180 0.000 1.145 66 R CA 1.492 57.403 56.100 -0.314 0.000 0.984 66 R CB -0.401 29.669 30.300 -0.384 0.000 0.869 66 R HN 0.651 nan 8.270 nan 0.000 0.455 67 H N -1.339 117.696 119.070 -0.058 0.000 2.539 67 H HA 0.277 4.833 4.556 0.001 0.000 0.267 67 H C 1.125 176.426 175.328 -0.045 0.000 0.982 67 H CA 0.810 56.833 56.048 -0.042 0.000 1.146 67 H CB 0.525 30.267 29.762 -0.032 0.000 1.382 67 H HN 0.459 nan 8.280 nan 0.000 0.577 68 G N 0.140 108.953 108.800 0.021 0.000 2.342 68 G HA2 -0.123 3.837 3.960 0.001 0.000 0.220 68 G HA3 -0.123 3.837 3.960 0.001 0.000 0.220 68 G C -0.647 174.217 174.900 -0.060 0.000 1.243 68 G CA -0.421 44.672 45.100 -0.011 0.000 1.083 68 G HN 0.399 nan 8.290 nan 0.000 0.500 69 V N -1.334 118.524 119.914 -0.093 0.000 2.617 69 V HA 0.912 5.032 4.120 0.001 0.000 0.298 69 V C 0.300 176.284 176.094 -0.184 0.000 1.048 69 V CA -0.314 61.859 62.300 -0.212 0.000 0.964 69 V CB 1.405 33.050 31.823 -0.298 0.000 1.004 69 V HN 1.734 nan 8.190 nan 0.000 0.466 70 I N 1.518 121.946 120.570 -0.237 0.000 3.006 70 I HA 0.641 4.811 4.170 0.001 0.000 0.306 70 I C -0.886 175.120 176.117 -0.186 0.000 1.250 70 I CA -0.292 60.917 61.300 -0.152 0.000 0.996 70 I CB 2.508 40.463 38.000 -0.074 0.000 1.261 70 I HN 0.902 nan 8.210 nan 0.000 0.442 71 E N 3.506 123.645 120.200 -0.102 0.000 2.234 71 E HA 0.450 4.801 4.350 0.001 0.000 0.266 71 E C -1.198 175.391 176.600 -0.019 0.000 0.877 71 E CA -0.766 55.601 56.400 -0.056 0.000 0.758 71 E CB 1.913 31.611 29.700 -0.003 0.000 1.170 71 E HN 0.623 nan 8.360 nan 0.000 0.415 72 S N 2.358 118.053 115.700 -0.007 0.000 2.610 72 S HA 0.438 4.909 4.470 0.001 0.000 0.273 72 S C -0.058 174.547 174.600 0.009 0.000 1.274 72 S CA -0.800 57.400 58.200 -0.001 0.000 1.023 72 S CB 1.522 64.720 63.200 -0.004 0.000 0.962 72 S HN 0.455 nan 8.310 nan 0.000 0.523 73 E N -0.070 120.134 120.200 0.006 0.000 2.266 73 E HA 0.559 4.909 4.350 0.001 0.000 0.268 73 E C 0.559 177.161 176.600 0.003 0.000 0.879 73 E CA -0.881 55.524 56.400 0.009 0.000 0.762 73 E CB 1.749 31.455 29.700 0.010 0.000 1.199 73 E HN 0.830 nan 8.360 nan 0.000 0.422 74 G N 0.000 108.802 108.800 0.003 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 45.099 45.100 -0.001 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925