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_I DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEGK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.000 7 S C 0.000 174.722 174.600 0.204 0.000 0.000 7 S CA 0.000 58.290 58.200 0.150 0.000 0.000 7 S CB 0.000 63.299 63.200 0.165 0.000 0.000 8 D N 1.584 122.115 120.400 0.218 0.000 2.368 8 D HA 0.502 5.142 4.640 -0.000 0.000 0.240 8 D C -0.121 176.286 176.300 0.179 0.000 1.169 8 D CA 0.713 54.812 54.000 0.165 0.000 0.906 8 D CB 0.442 41.355 40.800 0.188 0.000 1.187 8 D HN 0.412 nan 8.370 nan 0.000 0.435 9 F N -1.238 118.689 119.950 -0.037 0.000 2.650 9 F HA 0.602 5.129 4.527 -0.000 0.000 0.320 9 F C -0.947 174.756 175.800 -0.162 0.000 1.091 9 F CA -1.197 56.710 58.000 -0.155 0.000 0.962 9 F CB 0.823 39.763 39.000 -0.099 0.000 1.363 9 F HN 0.086 nan 8.300 nan 0.000 0.482 10 V N -0.268 119.610 119.914 -0.061 0.000 2.823 10 V HA 0.876 4.996 4.120 -0.000 0.000 0.312 10 V C -1.245 174.902 176.094 0.087 0.000 1.072 10 V CA -1.053 61.189 62.300 -0.097 0.000 0.937 10 V CB 1.216 32.947 31.823 -0.153 0.000 1.013 10 V HN 0.867 nan 8.190 nan 0.000 0.430 11 V N 4.771 124.730 119.914 0.075 0.000 2.435 11 V HA 0.607 4.726 4.120 -0.000 0.000 0.290 11 V C -0.406 175.725 176.094 0.062 0.000 1.030 11 V CA -0.274 62.094 62.300 0.113 0.000 0.881 11 V CB 1.414 33.330 31.823 0.156 0.000 0.983 11 V HN 0.816 nan 8.190 nan 0.000 0.445 12 I N 4.651 125.253 120.570 0.054 0.000 2.447 12 I HA 0.468 4.638 4.170 -0.000 0.000 0.287 12 I C -0.250 175.903 176.117 0.061 0.000 1.023 12 I CA -0.285 61.043 61.300 0.047 0.000 1.083 12 I CB 1.707 39.715 38.000 0.014 0.000 1.245 12 I HN 0.494 nan 8.210 nan 0.000 0.434 13 K N 5.494 125.951 120.400 0.095 0.000 2.307 13 K HA 0.812 5.132 4.320 -0.000 0.000 0.263 13 K C -0.512 176.126 176.600 0.063 0.000 0.973 13 K CA -0.577 55.754 56.287 0.073 0.000 0.846 13 K CB 1.429 33.976 32.500 0.079 0.000 1.100 13 K HN 0.734 nan 8.250 nan 0.000 0.438 14 A N 5.034 127.874 122.820 0.033 0.000 2.450 14 A HA 0.236 4.555 4.320 -0.000 0.000 0.255 14 A C 0.498 178.096 177.584 0.023 0.000 1.096 14 A CA -0.291 51.760 52.037 0.024 0.000 0.778 14 A CB 0.023 19.028 19.000 0.009 0.000 1.031 14 A HN 0.925 nan 8.150 nan 0.000 0.494 15 L N 1.345 122.585 121.223 0.028 0.000 2.693 15 L HA 0.246 4.586 4.340 -0.000 0.000 0.235 15 L C 0.759 177.636 176.870 0.012 0.000 1.127 15 L CA 0.231 55.084 54.840 0.022 0.000 0.914 15 L CB -0.332 41.751 42.059 0.040 0.000 1.193 15 L HN 0.970 nan 8.230 nan 0.000 0.502 16 E N -1.841 118.364 120.200 0.009 0.000 2.445 16 E HA 0.273 4.622 4.350 -0.000 0.000 0.279 16 E C -1.510 175.090 176.600 0.001 0.000 1.018 16 E CA -0.953 55.449 56.400 0.004 0.000 0.816 16 E CB 1.275 30.978 29.700 0.005 0.000 1.356 16 E HN -0.170 nan 8.360 nan 0.000 0.462 17 D N -0.212 120.187 120.400 -0.002 0.000 2.344 17 D HA 0.313 4.953 4.640 -0.000 0.000 0.244 17 D C 0.813 177.109 176.300 -0.007 0.000 1.134 17 D CA 1.235 55.232 54.000 -0.004 0.000 0.930 17 D CB 1.202 41.999 40.800 -0.004 0.000 1.175 17 D HN 0.870 nan 8.370 nan 0.000 0.437 18 G N 0.320 109.114 108.800 -0.011 0.000 2.160 18 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.251 18 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.251 18 G C 0.364 175.251 174.900 -0.021 0.000 1.008 18 G CA 0.038 45.128 45.100 -0.016 0.000 0.724 18 G HN 0.445 nan 8.290 nan 0.000 0.514 19 V N 0.314 120.216 119.914 -0.019 0.000 2.673 19 V HA 0.211 4.331 4.120 -0.000 0.000 0.303 19 V C 0.728 176.797 176.094 -0.042 0.000 1.046 19 V CA 0.470 62.756 62.300 -0.024 0.000 1.126 19 V CB 0.829 32.644 31.823 -0.013 0.000 0.934 19 V HN 0.499 nan 8.190 nan 0.000 0.487 20 N N 2.989 121.654 118.700 -0.059 0.000 2.392 20 N HA 0.542 5.282 4.740 -0.000 0.000 0.283 20 N C -1.127 174.318 175.510 -0.110 0.000 1.003 20 N CA -0.586 52.408 53.050 -0.095 0.000 0.892 20 N CB 2.136 40.552 38.487 -0.118 0.000 1.193 20 N HN 0.424 nan 8.380 nan 0.000 0.487 21 V N 3.747 123.594 119.914 -0.112 0.000 2.328 21 V HA 0.394 4.514 4.120 -0.000 0.000 0.278 21 V C -0.191 175.805 176.094 -0.164 0.000 1.021 21 V CA -0.534 61.699 62.300 -0.111 0.000 0.838 21 V CB 0.343 32.129 31.823 -0.061 0.000 0.999 21 V HN 0.596 nan 8.190 nan 0.000 0.447 22 I N 4.125 124.552 120.570 -0.239 0.000 2.378 22 I HA 0.571 4.740 4.170 -0.000 0.000 0.291 22 I C 0.899 176.840 176.117 -0.293 0.000 0.992 22 I CA -0.295 60.778 61.300 -0.379 0.000 1.154 22 I CB 1.751 39.320 38.000 -0.719 0.000 1.315 22 I HN 0.651 nan 8.210 nan 0.000 0.448 23 G N 6.651 115.270 108.800 -0.301 0.000 2.338 23 G HA2 0.600 4.559 3.960 -0.000 0.000 0.298 23 G HA3 0.600 4.559 3.960 -0.000 0.000 0.298 23 G C -0.846 173.900 174.900 -0.257 0.000 1.140 23 G CA -0.363 44.578 45.100 -0.265 0.000 0.860 23 G HN 0.295 nan 8.290 nan 0.000 0.470 24 L N 1.923 123.192 121.223 0.077 0.000 2.309 24 L HA 0.387 4.727 4.340 -0.000 0.000 0.282 24 L C 1.237 178.315 176.870 0.347 0.000 1.036 24 L CA -0.495 54.493 54.840 0.245 0.000 0.806 24 L CB 1.738 43.947 42.059 0.250 0.000 1.220 24 L HN 0.685 nan 8.230 nan 0.000 0.429 25 T N 0.306 115.089 114.554 0.381 0.000 2.940 25 T HA 0.171 4.521 4.350 -0.000 0.000 0.309 25 T C 0.336 175.143 174.700 0.178 0.000 1.056 25 T CA -0.558 61.729 62.100 0.312 0.000 1.137 25 T CB 0.387 69.389 68.868 0.224 0.000 0.976 25 T HN 0.571 nan 8.240 nan 0.000 0.547 26 R N 1.533 122.109 120.500 0.127 0.000 2.490 26 R HA 0.530 4.870 4.340 -0.000 0.000 0.280 26 R C 0.731 177.049 176.300 0.030 0.000 1.077 26 R CA 0.827 56.962 56.100 0.059 0.000 1.065 26 R CB -0.221 30.087 30.300 0.013 0.000 1.003 26 R HN 1.189 nan 8.270 nan 0.000 0.470 27 G N 1.185 109.996 108.800 0.019 0.000 2.316 27 G HA2 0.009 3.969 3.960 -0.000 0.000 0.349 27 G HA3 0.009 3.969 3.960 -0.000 0.000 0.349 27 G C -0.065 174.844 174.900 0.014 0.000 1.274 27 G CA -0.207 44.898 45.100 0.009 0.000 1.018 27 G HN 0.674 nan 8.290 nan 0.000 0.486 28 A N -0.934 121.892 122.820 0.010 0.000 2.014 28 A HA 0.311 4.630 4.320 -0.000 0.000 0.218 28 A C 0.791 178.384 177.584 0.015 0.000 1.163 28 A CA 2.100 54.142 52.037 0.009 0.000 0.652 28 A CB -0.251 18.753 19.000 0.005 0.000 0.808 28 A HN 0.579 nan 8.150 nan 0.000 0.449 29 D N -0.374 120.040 120.400 0.023 0.000 2.181 29 D HA 0.480 5.120 4.640 -0.000 0.000 0.248 29 D C -0.839 175.486 176.300 0.043 0.000 1.020 29 D CA 0.282 54.298 54.000 0.027 0.000 0.891 29 D CB 1.457 42.273 40.800 0.027 0.000 1.187 29 D HN -0.052 nan 8.370 nan 0.000 0.443 30 T N 2.032 116.607 114.554 0.035 0.000 2.864 30 T HA 0.545 4.895 4.350 -0.000 0.000 0.299 30 T C 0.007 174.724 174.700 0.028 0.000 1.011 30 T CA -0.872 61.260 62.100 0.053 0.000 0.975 30 T CB 1.105 69.999 68.868 0.044 0.000 0.962 30 T HN 0.425 nan 8.240 nan 0.000 0.448 31 R N 1.224 121.770 120.500 0.078 0.000 2.752 31 R HA 0.633 4.973 4.340 -0.000 0.000 0.271 31 R C -1.644 174.780 176.300 0.207 0.000 1.026 31 R CA -0.981 55.129 56.100 0.017 0.000 0.901 31 R CB 0.747 31.046 30.300 -0.002 0.000 1.243 31 R HN 0.185 nan 8.270 nan 0.000 0.463 32 F N 2.277 122.250 119.950 0.038 0.000 2.438 32 F HA 0.232 4.759 4.527 -0.001 0.000 0.356 32 F C 1.320 177.141 175.800 0.035 0.000 1.099 32 F CA -0.625 57.371 58.000 -0.007 0.000 1.185 32 F CB 0.789 39.770 39.000 -0.031 0.000 1.115 32 F HN 0.795 nan 8.300 nan 0.000 0.526 33 H N -0.601 118.626 119.070 0.262 0.000 2.750 33 H HA 0.258 4.814 4.556 -0.000 0.000 0.263 33 H C -0.333 175.122 175.328 0.213 0.000 0.964 33 H CA 0.241 56.405 56.048 0.193 0.000 1.205 33 H CB 0.196 30.055 29.762 0.161 0.000 1.454 33 H HN 0.581 nan 8.280 nan 0.000 0.503 34 H N -0.488 118.453 119.070 -0.215 0.000 3.112 34 H HA 0.480 5.036 4.556 -0.000 0.000 0.347 34 H C -1.710 173.514 175.328 -0.174 0.000 1.188 34 H CA -0.663 55.329 56.048 -0.094 0.000 1.240 34 H CB 1.954 31.729 29.762 0.020 0.000 1.920 34 H HN 0.153 nan 8.280 nan 0.000 0.535 35 S N 3.346 118.610 115.700 -0.727 0.000 2.733 35 S HA 0.282 4.751 4.470 -0.000 0.000 0.307 35 S C -1.055 173.195 174.600 -0.584 0.000 1.127 35 S CA -0.679 57.213 58.200 -0.513 0.000 1.097 35 S CB 0.665 63.674 63.200 -0.318 0.000 1.003 35 S HN 0.622 nan 8.310 nan 0.000 0.477 36 E N 3.486 123.500 120.200 -0.309 0.000 2.194 36 E HA 0.257 4.607 4.350 -0.000 0.000 0.284 36 E C -0.407 176.143 176.600 -0.084 0.000 1.035 36 E CA -0.276 56.066 56.400 -0.095 0.000 0.836 36 E CB 0.684 30.436 29.700 0.086 0.000 1.070 36 E HN 0.540 nan 8.360 nan 0.000 0.401 37 K N 5.247 125.608 120.400 -0.065 0.000 2.227 37 K HA 0.302 4.622 4.320 -0.000 0.000 0.280 37 K C -0.951 175.635 176.600 -0.023 0.000 1.041 37 K CA -0.452 55.806 56.287 -0.049 0.000 0.905 37 K CB 0.449 32.922 32.500 -0.045 0.000 1.068 37 K HN 0.551 nan 8.250 nan 0.000 0.470 38 L N 3.986 125.197 121.223 -0.021 0.000 2.322 38 L HA 0.342 4.682 4.340 -0.000 0.000 0.281 38 L C -0.289 176.576 176.870 -0.009 0.000 1.014 38 L CA -1.049 53.785 54.840 -0.010 0.000 0.815 38 L CB 1.734 43.789 42.059 -0.007 0.000 1.247 38 L HN 0.680 nan 8.230 nan 0.000 0.421 39 D N 1.715 122.112 120.400 -0.006 0.000 2.432 39 D HA 0.155 4.795 4.640 -0.000 0.000 0.258 39 D C -0.095 176.203 176.300 -0.003 0.000 1.146 39 D CA -0.554 53.443 54.000 -0.005 0.000 1.015 39 D CB 1.156 41.953 40.800 -0.005 0.000 1.107 39 D HN 0.270 nan 8.370 nan 0.000 0.529 40 K N -0.036 120.362 120.400 -0.003 0.000 2.472 40 K HA 0.180 4.500 4.320 -0.000 0.000 0.280 40 K C 0.851 177.448 176.600 -0.005 0.000 1.028 40 K CA 0.878 57.163 56.287 -0.003 0.000 1.045 40 K CB -0.093 32.405 32.500 -0.003 0.000 0.902 40 K HN 0.613 nan 8.250 nan 0.000 0.478 41 G N 2.954 111.751 108.800 -0.005 0.000 2.217 41 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.246 41 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.246 41 G C -0.272 174.624 174.900 -0.006 0.000 0.990 41 G CA 0.092 45.186 45.100 -0.009 0.000 0.627 41 G HN 0.683 nan 8.290 nan 0.000 0.522 42 E N 0.032 120.231 120.200 -0.002 0.000 2.366 42 E HA 0.488 4.837 4.350 -0.000 0.000 0.266 42 E C -0.241 176.362 176.600 0.005 0.000 1.051 42 E CA -0.236 56.164 56.400 -0.000 0.000 0.884 42 E CB 2.042 31.741 29.700 -0.001 0.000 1.006 42 E HN 0.135 nan 8.360 nan 0.000 0.417 43 V N 3.504 123.421 119.914 0.005 0.000 2.540 43 V HA 0.310 4.430 4.120 -0.000 0.000 0.302 43 V C -0.759 175.339 176.094 0.008 0.000 1.035 43 V CA -0.815 61.492 62.300 0.013 0.000 0.873 43 V CB 1.578 33.410 31.823 0.014 0.000 0.992 43 V HN 0.422 nan 8.190 nan 0.000 0.428 44 L N 6.336 127.566 121.223 0.013 0.000 2.362 44 L HA 0.734 5.074 4.340 -0.000 0.000 0.275 44 L C -0.954 175.924 176.870 0.013 0.000 0.998 44 L CA 0.016 54.859 54.840 0.005 0.000 0.820 44 L CB 1.576 43.636 42.059 0.003 0.000 1.270 44 L HN 0.562 nan 8.230 nan 0.000 0.415 45 I N 5.256 125.823 120.570 -0.004 0.000 2.382 45 I HA 0.743 4.913 4.170 -0.000 0.000 0.286 45 I C -0.241 175.866 176.117 -0.016 0.000 1.002 45 I CA -0.169 61.137 61.300 0.010 0.000 1.135 45 I CB 1.769 39.728 38.000 -0.068 0.000 1.288 45 I HN 0.707 nan 8.210 nan 0.000 0.448 46 A N 6.036 128.865 122.820 0.016 0.000 2.343 46 A HA 0.715 5.035 4.320 -0.000 0.000 0.308 46 A C -0.584 176.964 177.584 -0.060 0.000 1.092 46 A CA -0.627 51.387 52.037 -0.038 0.000 0.751 46 A CB 0.967 19.924 19.000 -0.071 0.000 1.203 46 A HN 0.669 nan 8.150 nan 0.000 0.452 47 Q N 0.608 120.382 119.800 -0.043 0.000 2.256 47 Q HA 0.478 4.818 4.340 -0.000 0.000 0.232 47 Q C -1.115 174.795 176.000 -0.150 0.000 0.965 47 Q CA -0.298 55.483 55.803 -0.038 0.000 0.908 47 Q CB 0.957 29.728 28.738 0.055 0.000 1.209 47 Q HN 0.654 nan 8.270 nan 0.000 0.489 48 F N 0.785 120.792 119.950 0.095 0.000 2.418 48 F HA 0.260 4.787 4.527 -0.000 0.000 0.341 48 F C 0.974 176.818 175.800 0.074 0.000 1.120 48 F CA 0.025 58.072 58.000 0.078 0.000 1.232 48 F CB 1.052 40.085 39.000 0.055 0.000 1.175 48 F HN 0.515 nan 8.300 nan 0.000 0.569 49 T N -1.959 112.761 114.554 0.277 0.000 2.681 49 T HA 0.274 4.624 4.350 -0.000 0.000 0.296 49 T C 0.674 175.440 174.700 0.110 0.000 1.157 49 T CA -0.720 61.482 62.100 0.169 0.000 1.025 49 T CB 1.286 70.250 68.868 0.161 0.000 1.441 49 T HN 0.576 nan 8.240 nan 0.000 0.504 50 E N -0.491 119.737 120.200 0.046 0.000 2.209 50 E HA -0.196 4.153 4.350 -0.000 0.000 0.196 50 E C 1.166 177.602 176.600 -0.274 0.000 0.993 50 E CA 1.594 57.918 56.400 -0.127 0.000 0.819 50 E CB -0.175 29.393 29.700 -0.219 0.000 0.745 50 E HN 0.738 nan 8.360 nan 0.000 0.477 51 H N -1.919 117.156 119.070 0.009 0.000 2.648 51 H HA 0.248 4.804 4.556 -0.000 0.000 0.265 51 H C -0.473 174.881 175.328 0.043 0.000 0.961 51 H CA 0.599 56.616 56.048 -0.050 0.000 1.185 51 H CB 1.093 30.736 29.762 -0.198 0.000 1.449 51 H HN -0.127 nan 8.280 nan 0.000 0.523 52 T N -0.034 114.669 114.554 0.247 0.000 2.906 52 T HA 0.218 4.568 4.350 -0.000 0.000 0.302 52 T C 0.373 175.286 174.700 0.355 0.000 1.002 52 T CA -0.495 61.827 62.100 0.371 0.000 0.988 52 T CB 1.267 70.371 68.868 0.393 0.000 0.972 52 T HN 0.284 nan 8.240 nan 0.000 0.447 53 S N 0.953 116.822 115.700 0.282 0.000 2.603 53 S HA 0.681 5.151 4.470 -0.000 0.000 0.232 53 S C 0.438 175.106 174.600 0.113 0.000 1.016 53 S CA -0.317 57.971 58.200 0.146 0.000 0.976 53 S CB 0.568 63.791 63.200 0.038 0.000 0.921 53 S HN 0.873 nan 8.310 nan 0.000 0.516 54 A N 0.827 123.828 122.820 0.303 0.000 2.589 54 A HA 0.786 5.105 4.320 -0.000 0.000 0.296 54 A C -1.528 176.238 177.584 0.303 0.000 1.062 54 A CA -0.706 51.516 52.037 0.308 0.000 0.686 54 A CB 1.020 20.117 19.000 0.162 0.000 1.282 54 A HN 0.365 nan 8.150 nan 0.000 0.404 55 I N 1.168 121.895 120.570 0.262 0.000 2.533 55 I HA 0.452 4.621 4.170 -0.000 0.000 0.290 55 I C -0.303 175.835 176.117 0.036 0.000 1.056 55 I CA -0.472 60.881 61.300 0.089 0.000 1.057 55 I CB 2.353 40.358 38.000 0.009 0.000 1.240 55 I HN 0.697 nan 8.210 nan 0.000 0.423 56 K N 5.514 125.880 120.400 -0.056 0.000 2.270 56 K HA 0.743 5.062 4.320 -0.000 0.000 0.255 56 K C -1.609 174.931 176.600 -0.100 0.000 0.936 56 K CA -0.551 55.696 56.287 -0.067 0.000 0.809 56 K CB 2.087 34.519 32.500 -0.114 0.000 1.131 56 K HN 0.386 nan 8.250 nan 0.000 0.427 57 V N 4.371 124.250 119.914 -0.059 0.000 2.448 57 V HA 0.483 4.603 4.120 -0.000 0.000 0.295 57 V C -0.431 175.635 176.094 -0.047 0.000 1.025 57 V CA -0.851 61.414 62.300 -0.058 0.000 0.859 57 V CB 1.415 33.217 31.823 -0.035 0.000 0.988 57 V HN 0.758 nan 8.190 nan 0.000 0.431 58 R N 2.942 123.409 120.500 -0.056 0.000 2.480 58 R HA 0.720 5.059 4.340 -0.000 0.000 0.306 58 R C -0.037 176.246 176.300 -0.027 0.000 0.958 58 R CA 0.467 56.545 56.100 -0.037 0.000 0.861 58 R CB 1.782 32.055 30.300 -0.046 0.000 1.171 58 R HN 1.195 nan 8.270 nan 0.000 0.445 59 G N 2.548 111.340 108.800 -0.013 0.000 2.497 59 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.686 59 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.686 59 G C -1.454 173.447 174.900 0.002 0.000 1.288 59 G CA -0.905 44.191 45.100 -0.007 0.000 0.899 59 G HN 0.584 nan 8.290 nan 0.000 0.608 60 K N 0.271 120.676 120.400 0.009 0.000 2.378 60 K HA 0.604 4.924 4.320 -0.000 0.000 0.288 60 K C 0.316 176.935 176.600 0.032 0.000 1.057 60 K CA 0.505 56.804 56.287 0.021 0.000 0.971 60 K CB 0.245 32.759 32.500 0.022 0.000 0.975 60 K HN 1.537 nan 8.250 nan 0.000 0.475 61 A N 4.272 127.119 122.820 0.045 0.000 2.594 61 A HA 0.326 4.646 4.320 -0.000 0.000 0.295 61 A C -2.183 175.470 177.584 0.116 0.000 1.071 61 A CA -0.711 51.367 52.037 0.068 0.000 0.685 61 A CB 0.824 19.845 19.000 0.036 0.000 1.285 61 A HN 0.716 nan 8.150 nan 0.000 0.405 62 Y N 1.457 121.756 120.300 -0.002 0.000 2.335 62 Y HA 0.703 5.253 4.550 -0.000 0.000 0.339 62 Y C -0.595 175.305 175.900 0.000 0.000 0.987 62 Y CA -0.365 57.736 58.100 0.000 0.000 1.140 62 Y CB 0.920 39.381 38.460 0.002 0.000 1.173 62 Y HN 0.546 nan 8.280 nan 0.000 0.486 63 I N 5.820 126.292 120.570 -0.162 0.000 2.474 63 I HA 0.369 4.539 4.170 -0.000 0.000 0.294 63 I C -0.961 175.060 176.117 -0.161 0.000 1.005 63 I CA -0.709 60.532 61.300 -0.098 0.000 1.113 63 I CB 1.979 39.929 38.000 -0.083 0.000 1.289 63 I HN 0.506 nan 8.210 nan 0.000 0.436 64 Q N 4.221 123.985 119.800 -0.059 0.000 2.340 64 Q HA 0.589 4.928 4.340 -0.000 0.000 0.268 64 Q C -0.574 175.363 176.000 -0.105 0.000 1.031 64 Q CA -0.748 55.014 55.803 -0.068 0.000 0.804 64 Q CB 2.781 31.528 28.738 0.015 0.000 1.286 64 Q HN 0.785 nan 8.270 nan 0.000 0.448 65 T N -2.298 112.170 114.554 -0.142 0.000 2.742 65 T HA 0.388 4.738 4.350 -0.000 0.000 0.282 65 T C 0.609 175.153 174.700 -0.261 0.000 1.025 65 T CA -0.848 61.110 62.100 -0.237 0.000 1.020 65 T CB 1.402 70.140 68.868 -0.216 0.000 1.317 65 T HN 0.623 nan 8.240 nan 0.000 0.538 66 R N -0.688 119.584 120.500 -0.380 0.000 2.193 66 R HA -0.072 4.268 4.340 -0.000 0.000 0.229 66 R C 1.312 177.500 176.300 -0.186 0.000 1.110 66 R CA 1.144 57.059 56.100 -0.309 0.000 0.988 66 R CB -0.327 29.758 30.300 -0.359 0.000 0.871 66 R HN 0.638 nan 8.270 nan 0.000 0.458 67 H N -1.213 117.822 119.070 -0.057 0.000 2.539 67 H HA 0.303 4.859 4.556 -0.000 0.000 0.267 67 H C 0.983 176.285 175.328 -0.044 0.000 0.982 67 H CA 0.811 56.835 56.048 -0.041 0.000 1.146 67 H CB 0.698 30.441 29.762 -0.033 0.000 1.382 67 H HN 0.450 nan 8.280 nan 0.000 0.577 68 G N -0.368 108.447 108.800 0.026 0.000 2.298 68 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.309 68 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.309 68 G C -1.368 173.497 174.900 -0.058 0.000 1.279 68 G CA -0.415 44.681 45.100 -0.007 0.000 1.042 68 G HN 0.098 nan 8.290 nan 0.000 0.480 69 V N 0.611 120.471 119.914 -0.091 0.000 2.539 69 V HA 0.797 4.917 4.120 -0.000 0.000 0.292 69 V C 0.405 176.377 176.094 -0.204 0.000 1.045 69 V CA -0.166 62.006 62.300 -0.214 0.000 0.945 69 V CB 1.364 33.019 31.823 -0.281 0.000 0.993 69 V HN 0.899 nan 8.190 nan 0.000 0.464 70 I N 2.779 123.194 120.570 -0.259 0.000 2.913 70 I HA 0.539 4.708 4.170 -0.000 0.000 0.302 70 I C -1.011 174.974 176.117 -0.219 0.000 1.246 70 I CA -0.350 60.842 61.300 -0.180 0.000 1.010 70 I CB 2.718 40.663 38.000 -0.092 0.000 1.259 70 I HN 0.676 nan 8.210 nan 0.000 0.434 71 E N 3.663 123.783 120.200 -0.134 0.000 2.210 71 E HA 0.437 4.787 4.350 -0.000 0.000 0.266 71 E C -1.126 175.455 176.600 -0.032 0.000 0.883 71 E CA -0.775 55.577 56.400 -0.080 0.000 0.761 71 E CB 1.853 31.535 29.700 -0.030 0.000 1.156 71 E HN 0.564 nan 8.360 nan 0.000 0.412 72 S N 2.263 117.954 115.700 -0.015 0.000 2.610 72 S HA 0.446 4.916 4.470 -0.000 0.000 0.273 72 S C -0.175 174.429 174.600 0.007 0.000 1.274 72 S CA -0.874 57.324 58.200 -0.004 0.000 1.023 72 S CB 1.224 64.421 63.200 -0.006 0.000 0.962 72 S HN 0.449 nan 8.310 nan 0.000 0.523 73 E N 0.212 120.416 120.200 0.007 0.000 2.266 73 E HA 0.596 4.946 4.350 -0.000 0.000 0.268 73 E C 0.219 176.824 176.600 0.007 0.000 0.879 73 E CA -0.957 55.449 56.400 0.010 0.000 0.762 73 E CB 1.906 31.612 29.700 0.010 0.000 1.199 73 E HN 0.794 nan 8.360 nan 0.000 0.422 74 G N 1.623 110.428 108.800 0.008 0.000 2.557 74 G HA2 0.257 4.217 3.960 -0.000 0.000 0.292 74 G HA3 0.257 4.217 3.960 -0.000 0.000 0.292 74 G C -0.220 174.684 174.900 0.006 0.000 1.237 74 G CA -0.567 44.536 45.100 0.005 0.000 0.978 74 G HN 0.320 nan 8.290 nan 0.000 0.498 75 K N 0.000 120.404 120.400 0.006 0.000 2.780 75 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 75 K CA 0.000 56.291 56.287 0.007 0.000 0.838 75 K CB 0.000 32.504 32.500 0.007 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543