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_L 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 0.000 174.729 174.700 0.048 0.000 0.000 5 T CA 0.000 62.124 62.100 0.040 0.000 0.000 5 T CB 0.000 68.882 68.868 0.024 0.000 0.000 6 N N 0.779 119.514 118.700 0.058 0.000 2.282 6 N HA 0.332 5.072 4.740 0.000 0.000 0.240 6 N C -0.223 175.346 175.510 0.098 0.000 1.182 6 N CA -0.287 52.806 53.050 0.071 0.000 0.874 6 N CB 0.575 39.096 38.487 0.056 0.000 1.126 6 N HN 0.231 nan 8.380 nan 0.000 0.516 7 S N 0.389 116.158 115.700 0.114 0.000 2.576 7 S HA -0.033 4.437 4.470 0.000 0.000 0.272 7 S C 0.024 174.744 174.600 0.200 0.000 1.352 7 S CA -0.103 58.185 58.200 0.148 0.000 1.021 7 S CB 0.736 64.041 63.200 0.175 0.000 0.887 7 S HN 0.267 nan 8.310 nan 0.000 0.542 8 D N 0.320 120.836 120.400 0.193 0.000 2.361 8 D HA 0.408 5.048 4.640 0.000 0.000 0.239 8 D C -0.346 176.095 176.300 0.235 0.000 1.200 8 D CA 0.167 54.258 54.000 0.151 0.000 0.915 8 D CB 0.316 41.151 40.800 0.058 0.000 1.170 8 D HN 0.352 nan 8.370 nan 0.000 0.444 9 F N -1.056 118.918 119.950 0.039 0.000 2.643 9 F HA 0.569 5.096 4.527 0.000 0.000 0.314 9 F C -0.901 174.854 175.800 -0.075 0.000 1.096 9 F CA -1.320 56.645 58.000 -0.059 0.000 0.953 9 F CB 0.741 39.706 39.000 -0.060 0.000 1.345 9 F HN 0.097 nan 8.300 nan 0.000 0.468 10 V N 0.102 120.045 119.914 0.048 0.000 2.667 10 V HA 0.838 4.958 4.120 0.000 0.000 0.308 10 V C -0.940 175.263 176.094 0.181 0.000 1.048 10 V CA -0.981 61.312 62.300 -0.012 0.000 0.928 10 V CB 1.252 33.026 31.823 -0.082 0.000 1.004 10 V HN 0.827 nan 8.190 nan 0.000 0.444 11 V N 5.577 125.564 119.914 0.122 0.000 2.407 11 V HA 0.531 4.651 4.120 0.000 0.000 0.278 11 V C -0.039 176.078 176.094 0.037 0.000 1.037 11 V CA -0.189 62.184 62.300 0.122 0.000 0.900 11 V CB 1.133 33.046 31.823 0.150 0.000 0.983 11 V HN 0.808 nan 8.190 nan 0.000 0.459 12 I N 4.828 125.423 120.570 0.041 0.000 2.436 12 I HA 0.470 4.640 4.170 0.000 0.000 0.289 12 I C -0.174 175.980 176.117 0.063 0.000 1.010 12 I CA -0.420 60.898 61.300 0.029 0.000 1.098 12 I CB 1.798 39.799 38.000 0.002 0.000 1.266 12 I HN 0.489 nan 8.210 nan 0.000 0.434 13 K N 5.582 126.047 120.400 0.108 0.000 2.339 13 K HA 0.729 5.049 4.320 0.000 0.000 0.264 13 K C -0.553 176.098 176.600 0.085 0.000 0.986 13 K CA -0.558 55.796 56.287 0.112 0.000 0.866 13 K CB 1.463 34.068 32.500 0.173 0.000 1.103 13 K HN 0.723 nan 8.250 nan 0.000 0.441 14 A N 4.898 127.746 122.820 0.046 0.000 2.450 14 A HA 0.230 4.550 4.320 0.000 0.000 0.255 14 A C 0.472 178.075 177.584 0.031 0.000 1.096 14 A CA -0.216 51.840 52.037 0.031 0.000 0.778 14 A CB 0.036 19.044 19.000 0.013 0.000 1.031 14 A HN 0.922 nan 8.150 nan 0.000 0.494 15 L N 1.349 122.590 121.223 0.031 0.000 2.693 15 L HA 0.261 4.601 4.340 0.000 0.000 0.235 15 L C 0.783 177.660 176.870 0.011 0.000 1.127 15 L CA 0.241 55.094 54.840 0.022 0.000 0.914 15 L CB -0.280 41.798 42.059 0.031 0.000 1.193 15 L HN 0.963 nan 8.230 nan 0.000 0.502 16 E N -2.000 118.206 120.200 0.010 0.000 2.445 16 E HA 0.265 4.615 4.350 0.000 0.000 0.279 16 E C -1.481 175.121 176.600 0.002 0.000 1.018 16 E CA -0.915 55.488 56.400 0.005 0.000 0.816 16 E CB 1.295 30.999 29.700 0.005 0.000 1.356 16 E HN -0.220 nan 8.360 nan 0.000 0.462 17 D N -0.172 120.228 120.400 -0.001 0.000 2.371 17 D HA 0.283 4.923 4.640 0.000 0.000 0.242 17 D C 0.800 177.096 176.300 -0.006 0.000 1.218 17 D CA 1.322 55.320 54.000 -0.004 0.000 0.945 17 D CB 0.735 41.532 40.800 -0.004 0.000 1.137 17 D HN 0.836 nan 8.370 nan 0.000 0.464 18 G N -0.248 108.546 108.800 -0.010 0.000 2.321 18 G HA2 -0.246 3.714 3.960 0.000 0.000 0.287 18 G HA3 -0.246 3.714 3.960 0.000 0.000 0.287 18 G C 0.334 175.222 174.900 -0.021 0.000 1.018 18 G CA 0.297 45.387 45.100 -0.016 0.000 0.855 18 G HN 0.373 nan 8.290 nan 0.000 0.507 19 V N 0.420 120.322 119.914 -0.020 0.000 2.740 19 V HA 0.129 4.249 4.120 0.000 0.000 0.303 19 V C 0.915 176.980 176.094 -0.047 0.000 1.054 19 V CA -0.054 62.230 62.300 -0.026 0.000 1.106 19 V CB 0.990 32.804 31.823 -0.015 0.000 0.957 19 V HN 0.478 nan 8.190 nan 0.000 0.486 20 N N 2.656 121.317 118.700 -0.065 0.000 2.400 20 N HA 0.452 5.192 4.740 0.000 0.000 0.288 20 N C -1.156 174.283 175.510 -0.119 0.000 1.024 20 N CA -0.539 52.446 53.050 -0.108 0.000 0.894 20 N CB 2.259 40.662 38.487 -0.141 0.000 1.173 20 N HN 0.382 nan 8.380 nan 0.000 0.487 21 V N 4.349 124.183 119.914 -0.134 0.000 2.311 21 V HA 0.374 4.494 4.120 0.000 0.000 0.275 21 V C 0.179 176.140 176.094 -0.221 0.000 1.022 21 V CA -0.527 61.690 62.300 -0.138 0.000 0.830 21 V CB 0.583 32.354 31.823 -0.087 0.000 1.012 21 V HN 0.518 nan 8.190 nan 0.000 0.452 22 I N 3.812 124.207 120.570 -0.291 0.000 2.385 22 I HA 0.598 4.769 4.170 0.000 0.000 0.294 22 I C 0.957 176.888 176.117 -0.310 0.000 0.988 22 I CA -0.072 60.960 61.300 -0.447 0.000 1.265 22 I CB 1.502 39.004 38.000 -0.829 0.000 1.388 22 I HN 0.643 nan 8.210 nan 0.000 0.480 23 G N 6.373 114.965 108.800 -0.347 0.000 2.335 23 G HA2 0.628 4.588 3.960 0.000 0.000 0.316 23 G HA3 0.628 4.588 3.960 0.000 0.000 0.316 23 G C -0.937 173.841 174.900 -0.203 0.000 1.129 23 G CA -0.379 44.562 45.100 -0.265 0.000 0.899 23 G HN 0.247 nan 8.290 nan 0.000 0.448 24 L N 1.849 123.104 121.223 0.053 0.000 2.325 24 L HA 0.446 4.786 4.340 0.000 0.000 0.279 24 L C 1.280 178.319 176.870 0.281 0.000 1.054 24 L CA -0.510 54.446 54.840 0.195 0.000 0.804 24 L CB 1.732 43.915 42.059 0.207 0.000 1.200 24 L HN 0.670 nan 8.230 nan 0.000 0.436 25 T N 0.099 114.841 114.554 0.314 0.000 2.930 25 T HA 0.236 4.586 4.350 0.000 0.000 0.306 25 T C 0.306 175.127 174.700 0.201 0.000 1.045 25 T CA -0.645 61.643 62.100 0.313 0.000 1.134 25 T CB 0.399 69.413 68.868 0.243 0.000 0.961 25 T HN 0.579 nan 8.240 nan 0.000 0.545 26 R N 1.534 122.133 120.500 0.165 0.000 2.543 26 R HA 0.519 4.859 4.340 0.000 0.000 0.277 26 R C 0.757 177.091 176.300 0.057 0.000 1.074 26 R CA 0.860 57.015 56.100 0.093 0.000 1.076 26 R CB -0.345 29.987 30.300 0.053 0.000 0.993 26 R HN 1.205 nan 8.270 nan 0.000 0.459 27 G N 1.406 110.231 108.800 0.041 0.000 2.318 27 G HA2 -0.041 3.919 3.960 0.000 0.000 0.367 27 G HA3 -0.041 3.919 3.960 0.000 0.000 0.367 27 G C 0.193 175.109 174.900 0.027 0.000 1.260 27 G CA -0.152 44.963 45.100 0.025 0.000 1.055 27 G HN 0.725 nan 8.290 nan 0.000 0.484 28 A N -0.823 122.009 122.820 0.020 0.000 1.978 28 A HA 0.220 4.540 4.320 0.000 0.000 0.220 28 A C 1.087 178.686 177.584 0.024 0.000 1.170 28 A CA 2.663 54.711 52.037 0.018 0.000 0.636 28 A CB -0.354 18.654 19.000 0.013 0.000 0.810 28 A HN 0.779 nan 8.150 nan 0.000 0.448 29 D N -0.976 119.444 120.400 0.034 0.000 2.168 29 D HA 0.458 5.098 4.640 0.000 0.000 0.246 29 D C -0.903 175.432 176.300 0.057 0.000 1.050 29 D CA 0.085 54.108 54.000 0.039 0.000 0.857 29 D CB 1.221 42.045 40.800 0.040 0.000 1.169 29 D HN -0.045 nan 8.370 nan 0.000 0.453 30 T N 4.036 118.620 114.554 0.050 0.000 3.378 30 T HA 0.279 4.629 4.350 0.000 0.000 0.359 30 T C 0.374 175.112 174.700 0.065 0.000 1.815 30 T CA -0.697 61.446 62.100 0.073 0.000 1.509 30 T CB 0.066 68.971 68.868 0.063 0.000 1.049 30 T HN 0.328 nan 8.240 nan 0.000 0.705 31 R N 0.202 120.757 120.500 0.091 0.000 2.810 31 R HA 0.705 5.046 4.340 0.000 0.000 0.245 31 R C -0.957 175.496 176.300 0.256 0.000 1.168 31 R CA -0.851 55.289 56.100 0.066 0.000 1.096 31 R CB 0.703 31.029 30.300 0.044 0.000 1.259 31 R HN 0.018 nan 8.270 nan 0.000 0.518 32 F N 1.558 121.533 119.950 0.040 0.000 2.410 32 F HA 0.197 4.724 4.527 0.000 0.000 0.348 32 F C 1.144 176.978 175.800 0.057 0.000 1.106 32 F CA -0.965 57.036 58.000 0.002 0.000 1.163 32 F CB 1.032 40.017 39.000 -0.025 0.000 1.129 32 F HN 0.823 nan 8.300 nan 0.000 0.516 33 H N -0.304 118.908 119.070 0.237 0.000 2.885 33 H HA 0.253 4.809 4.556 0.000 0.000 0.260 33 H C -0.561 174.882 175.328 0.191 0.000 0.985 33 H CA 0.249 56.404 56.048 0.179 0.000 1.210 33 H CB 0.238 30.090 29.762 0.150 0.000 1.466 33 H HN 0.542 nan 8.280 nan 0.000 0.493 34 H N 0.201 119.074 119.070 -0.328 0.000 3.151 34 H HA 0.443 5.000 4.556 0.000 0.000 0.333 34 H C -1.586 173.566 175.328 -0.292 0.000 1.093 34 H CA -0.503 55.414 56.048 -0.219 0.000 1.342 34 H CB 1.600 31.270 29.762 -0.153 0.000 1.983 34 H HN 0.297 nan 8.280 nan 0.000 0.503 35 S N 3.528 118.714 115.700 -0.855 0.000 2.552 35 S HA 0.480 4.950 4.470 0.000 0.000 0.314 35 S C -0.697 173.503 174.600 -0.667 0.000 1.099 35 S CA -0.923 56.893 58.200 -0.641 0.000 1.070 35 S CB 1.853 64.775 63.200 -0.464 0.000 0.998 35 S HN 0.604 nan 8.310 nan 0.000 0.474 36 E N 2.298 122.294 120.200 -0.340 0.000 2.134 36 E HA 0.452 4.802 4.350 0.000 0.000 0.278 36 E C -1.128 175.412 176.600 -0.100 0.000 0.959 36 E CA -0.432 55.892 56.400 -0.126 0.000 0.783 36 E CB 0.792 30.518 29.700 0.044 0.000 1.095 36 E HN 0.550 nan 8.360 nan 0.000 0.399 37 K N 3.631 123.986 120.400 -0.075 0.000 2.312 37 K HA 0.367 4.687 4.320 0.000 0.000 0.287 37 K C -0.689 175.894 176.600 -0.028 0.000 1.062 37 K CA -0.017 56.238 56.287 -0.054 0.000 0.934 37 K CB 0.598 33.069 32.500 -0.048 0.000 1.027 37 K HN 0.492 nan 8.250 nan 0.000 0.478 38 L N 2.895 124.103 121.223 -0.026 0.000 2.329 38 L HA 0.399 4.739 4.340 0.000 0.000 0.279 38 L C -0.219 176.646 176.870 -0.010 0.000 1.014 38 L CA -1.057 53.775 54.840 -0.013 0.000 0.814 38 L CB 1.637 43.691 42.059 -0.010 0.000 1.257 38 L HN 0.536 nan 8.230 nan 0.000 0.424 39 D N 1.577 121.974 120.400 -0.006 0.000 2.348 39 D HA 0.106 4.746 4.640 0.000 0.000 0.249 39 D C -0.034 176.265 176.300 -0.001 0.000 1.110 39 D CA -0.501 53.497 54.000 -0.004 0.000 0.967 39 D CB 1.210 42.008 40.800 -0.004 0.000 1.139 39 D HN 0.290 nan 8.370 nan 0.000 0.466 40 K N 0.202 120.602 120.400 -0.001 0.000 2.437 40 K HA 0.158 4.478 4.320 0.000 0.000 0.277 40 K C 0.838 177.438 176.600 0.001 0.000 1.073 40 K CA 0.815 57.103 56.287 0.001 0.000 1.105 40 K CB -0.384 32.116 32.500 -0.001 0.000 0.881 40 K HN 0.609 nan 8.250 nan 0.000 0.475 41 G N 2.922 111.724 108.800 0.004 0.000 2.213 41 G HA2 -0.233 3.727 3.960 0.000 0.000 0.226 41 G HA3 -0.233 3.727 3.960 0.000 0.000 0.226 41 G C -0.298 174.606 174.900 0.007 0.000 0.992 41 G CA -0.049 45.053 45.100 0.002 0.000 0.632 41 G HN 0.663 nan 8.290 nan 0.000 0.511 42 E N 0.123 120.327 120.200 0.008 0.000 2.354 42 E HA 0.479 4.829 4.350 0.000 0.000 0.269 42 E C -0.258 176.351 176.600 0.016 0.000 1.036 42 E CA -0.259 56.145 56.400 0.008 0.000 0.876 42 E CB 2.047 31.750 29.700 0.003 0.000 1.009 42 E HN 0.105 nan 8.360 nan 0.000 0.416 43 V N 3.909 123.832 119.914 0.016 0.000 2.459 43 V HA 0.255 4.375 4.120 0.000 0.000 0.295 43 V C -0.697 175.404 176.094 0.012 0.000 1.029 43 V CA -0.757 61.558 62.300 0.025 0.000 0.874 43 V CB 1.502 33.344 31.823 0.032 0.000 0.985 43 V HN 0.422 nan 8.190 nan 0.000 0.438 44 L N 6.993 128.224 121.223 0.013 0.000 2.305 44 L HA 0.647 4.987 4.340 0.000 0.000 0.284 44 L C -0.610 176.264 176.870 0.006 0.000 1.013 44 L CA 0.139 54.979 54.840 0.000 0.000 0.819 44 L CB 1.262 43.319 42.059 -0.004 0.000 1.227 44 L HN 0.550 nan 8.230 nan 0.000 0.417 45 I N 5.726 126.285 120.570 -0.017 0.000 2.359 45 I HA 0.641 4.811 4.170 0.000 0.000 0.284 45 I C -0.132 175.957 176.117 -0.046 0.000 1.018 45 I CA -0.442 60.846 61.300 -0.020 0.000 1.173 45 I CB 1.288 39.211 38.000 -0.128 0.000 1.326 45 I HN 0.738 nan 8.210 nan 0.000 0.462 46 A N 6.207 129.035 122.820 0.014 0.000 2.365 46 A HA 0.712 5.032 4.320 0.000 0.000 0.318 46 A C -0.631 176.941 177.584 -0.020 0.000 1.091 46 A CA -0.577 51.441 52.037 -0.032 0.000 0.763 46 A CB 1.446 20.404 19.000 -0.071 0.000 1.248 46 A HN 0.692 nan 8.150 nan 0.000 0.442 47 Q N 0.265 120.043 119.800 -0.037 0.000 2.204 47 Q HA 0.532 4.872 4.340 0.000 0.000 0.254 47 Q C -1.330 174.568 176.000 -0.170 0.000 0.981 47 Q CA -0.550 55.247 55.803 -0.012 0.000 0.897 47 Q CB 1.386 30.168 28.738 0.074 0.000 1.273 47 Q HN 0.648 nan 8.270 nan 0.000 0.464 48 F N 1.118 121.126 119.950 0.096 0.000 2.443 48 F HA 0.211 4.738 4.527 0.000 0.000 0.353 48 F C 0.982 176.828 175.800 0.076 0.000 1.101 48 F CA 0.179 58.227 58.000 0.078 0.000 1.226 48 F CB 0.889 39.922 39.000 0.055 0.000 1.140 48 F HN 0.489 nan 8.300 nan 0.000 0.557 49 T N -1.498 113.210 114.554 0.256 0.000 2.716 49 T HA 0.265 4.615 4.350 0.000 0.000 0.286 49 T C 0.769 175.545 174.700 0.125 0.000 1.052 49 T CA -0.647 61.552 62.100 0.165 0.000 1.024 49 T CB 1.326 70.282 68.868 0.147 0.000 1.349 49 T HN 0.628 nan 8.240 nan 0.000 0.525 50 E N -0.360 119.878 120.200 0.063 0.000 2.153 50 E HA -0.201 4.149 4.350 0.000 0.000 0.194 50 E C 1.275 177.763 176.600 -0.187 0.000 0.988 50 E CA 1.414 57.770 56.400 -0.074 0.000 0.811 50 E CB -0.200 29.412 29.700 -0.146 0.000 0.746 50 E HN 0.769 nan 8.360 nan 0.000 0.466 51 H N -1.176 117.891 119.070 -0.005 0.000 2.595 51 H HA 0.216 4.772 4.556 0.000 0.000 0.265 51 H C -0.316 175.049 175.328 0.061 0.000 0.953 51 H CA 0.878 56.886 56.048 -0.067 0.000 1.197 51 H CB 0.976 30.564 29.762 -0.289 0.000 1.438 51 H HN -0.093 nan 8.280 nan 0.000 0.531 52 T N -0.288 114.427 114.554 0.269 0.000 2.847 52 T HA 0.218 4.568 4.350 0.000 0.000 0.291 52 T C 0.510 175.425 174.700 0.359 0.000 0.998 52 T CA -0.430 61.880 62.100 0.350 0.000 0.967 52 T CB 1.431 70.508 68.868 0.349 0.000 0.954 52 T HN 0.284 nan 8.240 nan 0.000 0.441 53 S N 1.067 116.963 115.700 0.327 0.000 2.578 53 S HA 0.645 5.115 4.470 0.000 0.000 0.228 53 S C 0.498 175.301 174.600 0.338 0.000 1.022 53 S CA -0.249 58.126 58.200 0.291 0.000 0.967 53 S CB 0.520 63.788 63.200 0.113 0.000 0.914 53 S HN 0.870 nan 8.310 nan 0.000 0.515 54 A N 0.821 123.881 122.820 0.400 0.000 2.547 54 A HA 0.774 5.094 4.320 0.000 0.000 0.297 54 A C -1.327 176.401 177.584 0.240 0.000 1.056 54 A CA -0.701 51.560 52.037 0.373 0.000 0.688 54 A CB 1.056 20.178 19.000 0.203 0.000 1.282 54 A HN 0.371 nan 8.150 nan 0.000 0.400 55 I N 1.540 122.221 120.570 0.185 0.000 2.433 55 I HA 0.439 4.609 4.170 0.000 0.000 0.292 55 I C 0.015 176.142 176.117 0.017 0.000 1.001 55 I CA -0.471 60.843 61.300 0.025 0.000 1.119 55 I CB 2.119 40.076 38.000 -0.072 0.000 1.289 55 I HN 0.652 nan 8.210 nan 0.000 0.438 56 K N 5.803 126.177 120.400 -0.044 0.000 2.244 56 K HA 0.651 4.972 4.320 0.000 0.000 0.260 56 K C -1.493 175.062 176.600 -0.075 0.000 0.951 56 K CA -0.551 55.714 56.287 -0.037 0.000 0.826 56 K CB 1.799 34.284 32.500 -0.025 0.000 1.108 56 K HN 0.398 nan 8.250 nan 0.000 0.433 57 V N 5.199 125.088 119.914 -0.042 0.000 2.357 57 V HA 0.427 4.547 4.120 0.000 0.000 0.284 57 V C -0.137 175.936 176.094 -0.034 0.000 1.018 57 V CA -0.791 61.480 62.300 -0.048 0.000 0.841 57 V CB 1.138 32.941 31.823 -0.034 0.000 0.991 57 V HN 0.716 nan 8.190 nan 0.000 0.437 58 R N 3.323 123.796 120.500 -0.046 0.000 2.343 58 R HA 0.701 5.041 4.340 0.000 0.000 0.320 58 R C 0.386 176.674 176.300 -0.020 0.000 0.956 58 R CA 0.140 56.224 56.100 -0.027 0.000 0.836 58 R CB 1.825 32.106 30.300 -0.032 0.000 1.151 58 R HN 1.107 nan 8.270 nan 0.000 0.450 59 G N 2.171 110.967 108.800 -0.007 0.000 2.603 59 G HA2 -0.208 3.752 3.960 0.000 0.000 0.686 59 G HA3 -0.208 3.752 3.960 0.000 0.000 0.686 59 G C -1.142 173.762 174.900 0.005 0.000 1.286 59 G CA -0.944 44.155 45.100 -0.002 0.000 0.871 59 G HN 0.518 nan 8.290 nan 0.000 0.568 60 K N 0.272 120.678 120.400 0.011 0.000 2.378 60 K HA 0.605 4.925 4.320 0.000 0.000 0.288 60 K C 0.344 176.963 176.600 0.031 0.000 1.057 60 K CA 0.526 56.826 56.287 0.021 0.000 0.971 60 K CB 0.065 32.577 32.500 0.020 0.000 0.975 60 K HN 1.627 nan 8.250 nan 0.000 0.475 61 A N 4.141 126.988 122.820 0.045 0.000 2.606 61 A HA 0.343 4.663 4.320 0.000 0.000 0.293 61 A C -2.224 175.429 177.584 0.115 0.000 1.082 61 A CA -0.751 51.326 52.037 0.066 0.000 0.685 61 A CB 0.837 19.857 19.000 0.033 0.000 1.284 61 A HN 0.707 nan 8.150 nan 0.000 0.408 62 Y N 1.424 121.725 120.300 0.001 0.000 2.334 62 Y HA 0.729 5.279 4.550 0.000 0.000 0.336 62 Y C -0.892 175.012 175.900 0.006 0.000 0.960 62 Y CA -0.697 57.406 58.100 0.004 0.000 1.164 62 Y CB 0.804 39.268 38.460 0.005 0.000 1.155 62 Y HN 0.540 nan 8.280 nan 0.000 0.478 63 I N 6.063 126.378 120.570 -0.425 0.000 2.474 63 I HA 0.393 4.563 4.170 0.000 0.000 0.294 63 I C -0.902 174.940 176.117 -0.458 0.000 1.005 63 I CA -0.783 60.330 61.300 -0.312 0.000 1.113 63 I CB 1.988 39.892 38.000 -0.160 0.000 1.289 63 I HN 0.510 nan 8.210 nan 0.000 0.436 64 Q N 4.603 124.233 119.800 -0.283 0.000 2.310 64 Q HA 0.482 4.822 4.340 0.000 0.000 0.270 64 Q C -0.688 175.210 176.000 -0.169 0.000 1.025 64 Q CA -0.680 54.989 55.803 -0.223 0.000 0.772 64 Q CB 2.723 31.388 28.738 -0.122 0.000 1.253 64 Q HN 0.807 nan 8.270 nan 0.000 0.450 65 T N -2.164 112.283 114.554 -0.178 0.000 2.883 65 T HA 0.353 4.703 4.350 0.000 0.000 0.284 65 T C 0.798 175.337 174.700 -0.269 0.000 1.041 65 T CA -0.881 61.076 62.100 -0.238 0.000 1.007 65 T CB 1.533 70.289 68.868 -0.186 0.000 1.220 65 T HN 0.685 nan 8.240 nan 0.000 0.552 66 R N -0.337 119.926 120.500 -0.394 0.000 2.249 66 R HA -0.129 4.211 4.340 0.000 0.000 0.230 66 R C 0.594 176.732 176.300 -0.271 0.000 1.121 66 R CA 1.347 57.225 56.100 -0.370 0.000 0.997 66 R CB -0.413 29.620 30.300 -0.445 0.000 0.867 66 R HN 0.692 nan 8.270 nan 0.000 0.465 67 H N -0.632 118.399 119.070 -0.065 0.000 2.505 67 H HA 0.350 4.906 4.556 0.000 0.000 0.289 67 H C 0.799 176.100 175.328 -0.045 0.000 1.052 67 H CA 0.635 56.655 56.048 -0.047 0.000 1.156 67 H CB 0.558 30.297 29.762 -0.038 0.000 1.507 67 H HN 0.500 nan 8.280 nan 0.000 0.548 68 G N 0.176 108.987 108.800 0.018 0.000 2.422 68 G HA2 -0.080 3.880 3.960 0.000 0.000 0.607 68 G HA3 -0.080 3.880 3.960 0.000 0.000 0.607 68 G C -0.699 174.164 174.900 -0.060 0.000 1.270 68 G CA -0.473 44.623 45.100 -0.006 0.000 0.992 68 G HN 0.432 nan 8.290 nan 0.000 0.499 69 V N -1.545 118.328 119.914 -0.069 0.000 2.881 69 V HA 0.963 5.083 4.120 0.000 0.000 0.316 69 V C 0.365 176.385 176.094 -0.125 0.000 1.070 69 V CA -0.471 61.727 62.300 -0.171 0.000 0.976 69 V CB 1.707 33.442 31.823 -0.146 0.000 1.038 69 V HN 1.898 nan 8.190 nan 0.000 0.446 70 I N 0.521 120.978 120.570 -0.189 0.000 2.961 70 I HA 0.529 4.699 4.170 0.000 0.000 0.303 70 I C -1.500 174.566 176.117 -0.084 0.000 1.505 70 I CA -0.416 60.832 61.300 -0.087 0.000 0.964 70 I CB 2.582 40.549 38.000 -0.055 0.000 1.348 70 I HN 0.899 nan 8.210 nan 0.000 0.508 71 E N 2.980 123.177 120.200 -0.006 0.000 2.191 71 E HA 0.349 4.699 4.350 0.000 0.000 0.263 71 E C -0.879 175.732 176.600 0.019 0.000 0.881 71 E CA -0.615 55.803 56.400 0.029 0.000 0.757 71 E CB 1.924 31.674 29.700 0.083 0.000 1.147 71 E HN 0.562 nan 8.360 nan 0.000 0.414 72 S N 2.967 118.676 115.700 0.014 0.000 2.565 72 S HA 0.240 4.710 4.470 0.000 0.000 0.276 72 S C -0.061 174.552 174.600 0.021 0.000 1.326 72 S CA -0.620 57.587 58.200 0.012 0.000 1.045 72 S CB 1.069 64.271 63.200 0.004 0.000 0.918 72 S HN 0.413 nan 8.310 nan 0.000 0.505 73 E N 1.335 121.545 120.200 0.017 0.000 2.187 73 E HA 0.541 4.891 4.350 0.000 0.000 0.268 73 E C 0.338 176.945 176.600 0.013 0.000 0.896 73 E CA -0.939 55.472 56.400 0.018 0.000 0.766 73 E CB 1.909 31.619 29.700 0.018 0.000 1.142 73 E HN 0.800 nan 8.360 nan 0.000 0.408 74 G N 0.000 108.807 108.800 0.012 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 45.105 45.100 0.009 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925