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 2c5c_1_E DATA FIRST_RESID 1 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 1 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.688 174.700 -0.021 0.000 0.000 1 T CA 0.000 62.091 62.100 -0.015 0.000 0.000 1 T CB 0.000 68.859 68.868 -0.015 0.000 0.000 2 P HA 0.373 nan 4.420 nan 0.000 0.275 2 P C -0.722 176.553 177.300 -0.041 0.000 1.228 2 P CA -0.293 62.791 63.100 -0.027 0.000 0.786 2 P CB 0.488 32.175 31.700 -0.022 0.000 0.927 3 D N 0.587 120.960 120.400 -0.045 0.000 2.472 3 D HA -0.007 4.632 4.640 -0.000 0.000 0.237 3 D C 0.882 177.142 176.300 -0.065 0.000 1.141 3 D CA -0.028 53.936 54.000 -0.061 0.000 0.875 3 D CB 0.563 41.330 40.800 -0.055 0.000 1.192 3 D HN 0.375 nan 8.370 nan 0.000 0.450 4 c N 2.076 120.623 118.600 -0.089 0.000 2.605 4 c HA 0.405 4.975 4.570 -0.000 0.000 0.364 4 c C -0.101 173.929 174.090 -0.099 0.000 1.656 4 c CA 0.462 56.734 56.329 -0.095 0.000 2.400 4 c CB 0.057 42.492 42.510 -0.125 0.000 2.132 4 c HN 0.527 nan 8.230 nan 0.000 0.668 5 V N -0.265 119.571 119.914 -0.130 0.000 3.114 5 V HA 0.765 4.885 4.120 -0.000 0.000 0.308 5 V C -0.938 175.075 176.094 -0.135 0.000 1.168 5 V CA -0.088 62.138 62.300 -0.123 0.000 1.015 5 V CB 1.247 32.987 31.823 -0.138 0.000 1.050 5 V HN 0.372 nan 8.190 nan 0.000 0.433 6 T N 1.561 116.050 114.554 -0.108 0.000 2.921 6 T HA 0.941 5.291 4.350 -0.000 0.000 0.297 6 T C 0.016 174.664 174.700 -0.086 0.000 1.013 6 T CA 0.107 62.146 62.100 -0.102 0.000 0.990 6 T CB 1.327 70.149 68.868 -0.077 0.000 1.023 6 T HN 1.777 nan 8.240 nan 0.000 0.447 7 G N 1.902 110.649 108.800 -0.087 0.000 2.320 7 G HA2 0.399 4.358 3.960 -0.000 0.000 0.296 7 G HA3 0.399 4.358 3.960 -0.000 0.000 0.296 7 G C -1.753 173.112 174.900 -0.058 0.000 1.306 7 G CA -1.007 44.054 45.100 -0.065 0.000 0.836 7 G HN 0.600 nan 8.290 nan 0.000 0.517 8 K N -0.405 119.973 120.400 -0.037 0.000 2.168 8 K HA 0.426 4.746 4.320 -0.000 0.000 0.258 8 K C -0.073 176.504 176.600 -0.039 0.000 1.010 8 K CA -0.513 55.762 56.287 -0.021 0.000 0.929 8 K CB 1.851 34.350 32.500 -0.002 0.000 0.998 8 K HN 0.180 nan 8.250 nan 0.000 0.479 9 V N 3.085 122.987 119.914 -0.019 0.000 2.352 9 V HA -0.032 4.088 4.120 -0.000 0.000 0.253 9 V C 1.749 177.823 176.094 -0.033 0.000 1.083 9 V CA 0.326 62.603 62.300 -0.038 0.000 0.993 9 V CB 0.056 31.889 31.823 0.017 0.000 1.111 9 V HN 0.820 nan 8.190 nan 0.000 0.490 10 E N 4.216 124.369 120.200 -0.079 0.000 2.070 10 E HA -0.149 4.201 4.350 -0.000 0.000 0.197 10 E C 0.031 176.680 176.600 0.082 0.000 1.004 10 E CA 1.713 58.106 56.400 -0.012 0.000 0.805 10 E CB 0.245 29.929 29.700 -0.026 0.000 0.744 10 E HN 0.826 nan 8.360 nan 0.000 0.451 11 Y N -2.482 117.817 120.300 -0.001 0.000 2.641 11 Y HA 0.433 4.983 4.550 -0.000 0.000 0.333 11 Y C -0.861 175.018 175.900 -0.034 0.000 1.174 11 Y CA -0.967 57.129 58.100 -0.007 0.000 1.057 11 Y CB 0.881 39.333 38.460 -0.015 0.000 1.322 11 Y HN -0.150 nan 8.280 nan 0.000 0.457 12 T N -0.309 114.334 114.554 0.147 0.000 2.932 12 T HA 0.704 5.053 4.350 -0.000 0.000 0.289 12 T C -1.250 173.395 174.700 -0.090 0.000 1.039 12 T CA -0.974 61.068 62.100 -0.097 0.000 1.024 12 T CB 2.262 71.029 68.868 -0.168 0.000 1.090 12 T HN 0.936 nan 8.240 nan 0.000 0.496 13 K N 1.339 121.531 120.400 -0.347 0.000 2.565 13 K HA 0.343 4.663 4.320 -0.000 0.000 0.249 13 K C -1.832 174.597 176.600 -0.284 0.000 0.958 13 K CA -0.847 55.334 56.287 -0.177 0.000 0.806 13 K CB 1.646 34.136 32.500 -0.018 0.000 1.194 13 K HN 0.726 nan 8.250 nan 0.000 0.434 14 Y N 4.136 124.368 120.300 -0.113 0.000 2.465 14 Y HA 0.166 4.715 4.550 -0.001 0.000 0.331 14 Y C -0.222 175.694 175.900 0.027 0.000 1.102 14 Y CA 0.536 58.687 58.100 0.085 0.000 1.358 14 Y CB 0.533 39.085 38.460 0.153 0.000 1.213 14 Y HN 0.613 nan 8.280 nan 0.000 0.525 15 N N 3.550 122.139 118.700 -0.186 0.000 2.483 15 N HA 0.057 4.797 4.740 -0.000 0.000 0.285 15 N C 0.165 175.677 175.510 0.004 0.000 1.210 15 N CA -0.441 52.569 53.050 -0.066 0.000 0.931 15 N CB 1.215 39.626 38.487 -0.127 0.000 1.220 15 N HN 0.752 nan 8.380 nan 0.000 0.542 16 D N -0.645 119.770 120.400 0.025 0.000 2.348 16 D HA -0.113 4.527 4.640 -0.000 0.000 0.216 16 D C -0.194 176.138 176.300 0.053 0.000 0.970 16 D CA 0.738 54.775 54.000 0.061 0.000 0.889 16 D CB 0.118 40.940 40.800 0.037 0.000 0.912 16 D HN 0.505 nan 8.370 nan 0.000 0.524 17 D N -0.992 119.414 120.400 0.010 0.000 2.615 17 D HA 0.051 4.690 4.640 -0.000 0.000 0.236 17 D C -0.152 176.175 176.300 0.045 0.000 1.233 17 D CA -0.289 53.734 54.000 0.038 0.000 0.829 17 D CB -0.194 40.615 40.800 0.016 0.000 1.024 17 D HN -0.004 nan 8.370 nan 0.000 0.490 18 D N -0.113 120.268 120.400 -0.031 0.000 3.039 18 D HA -0.179 4.460 4.640 -0.000 0.000 0.222 18 D C 0.197 176.342 176.300 -0.259 0.000 1.179 18 D CA 1.559 55.435 54.000 -0.206 0.000 0.880 18 D CB -1.804 39.035 40.800 0.065 0.000 1.115 18 D HN 0.601 nan 8.370 nan 0.000 0.416 19 T N -2.507 111.946 114.554 -0.168 0.000 2.824 19 T HA 0.585 4.935 4.350 -0.000 0.000 0.277 19 T C -0.125 174.501 174.700 -0.123 0.000 0.975 19 T CA -0.756 61.330 62.100 -0.024 0.000 0.966 19 T CB 1.820 70.751 68.868 0.106 0.000 1.054 19 T HN 0.031 nan 8.240 nan 0.000 0.533 20 F N 0.477 120.360 119.950 -0.111 0.000 2.579 20 F HA 0.476 5.003 4.527 -0.000 0.000 0.325 20 F C -0.196 175.665 175.800 0.103 0.000 1.162 20 F CA -0.484 57.475 58.000 -0.068 0.000 0.946 20 F CB 1.815 40.790 39.000 -0.042 0.000 1.211 20 F HN 0.728 nan 8.300 nan 0.000 0.447 21 T N 4.775 119.227 114.554 -0.171 0.000 2.928 21 T HA 0.679 5.028 4.350 -0.000 0.000 0.284 21 T C -1.250 173.361 174.700 -0.149 0.000 1.008 21 T CA -0.473 61.620 62.100 -0.012 0.000 1.057 21 T CB 1.772 70.643 68.868 0.006 0.000 1.018 21 T HN 0.423 nan 8.240 nan 0.000 0.493 22 V N 2.338 122.241 119.914 -0.018 0.000 2.888 22 V HA 0.688 4.808 4.120 -0.000 0.000 0.309 22 V C -1.421 174.511 176.094 -0.271 0.000 1.114 22 V CA -0.918 61.309 62.300 -0.122 0.000 0.940 22 V CB 2.350 34.205 31.823 0.053 0.000 1.021 22 V HN 0.778 nan 8.190 nan 0.000 0.426 23 K N 4.422 124.511 120.400 -0.519 0.000 2.394 23 K HA 0.788 5.108 4.320 -0.000 0.000 0.260 23 K C -1.830 174.567 176.600 -0.339 0.000 0.967 23 K CA -0.295 55.669 56.287 -0.540 0.000 0.855 23 K CB 1.662 33.536 32.500 -1.042 0.000 1.101 23 K HN 0.462 nan 8.250 nan 0.000 0.433 24 V N 4.260 124.031 119.914 -0.237 0.000 2.686 24 V HA 0.701 4.821 4.120 -0.000 0.000 0.306 24 V C 0.650 176.660 176.094 -0.139 0.000 1.065 24 V CA -0.003 62.188 62.300 -0.182 0.000 0.894 24 V CB 1.092 32.788 31.823 -0.211 0.000 1.004 24 V HN 1.049 nan 8.190 nan 0.000 0.424 25 G N 4.796 113.536 108.800 -0.101 0.000 2.574 25 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.286 25 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.286 25 G C 0.268 175.131 174.900 -0.061 0.000 1.212 25 G CA 0.695 45.751 45.100 -0.073 0.000 0.979 25 G HN 1.136 nan 8.290 nan 0.000 0.557 26 D N 0.638 121.010 120.400 -0.047 0.000 2.358 26 D HA 0.274 4.914 4.640 -0.000 0.000 0.224 26 D C 0.456 176.741 176.300 -0.026 0.000 1.123 26 D CA 0.301 54.286 54.000 -0.026 0.000 0.833 26 D CB 0.293 41.085 40.800 -0.013 0.000 0.946 26 D HN 0.374 nan 8.370 nan 0.000 0.505 27 K N 0.653 121.020 120.400 -0.055 0.000 2.324 27 K HA 0.358 4.677 4.320 -0.000 0.000 0.253 27 K C -0.620 175.936 176.600 -0.075 0.000 0.932 27 K CA -0.480 55.777 56.287 -0.050 0.000 0.799 27 K CB 2.589 35.045 32.500 -0.072 0.000 1.154 27 K HN 0.082 nan 8.250 nan 0.000 0.425 28 E N 3.524 123.712 120.200 -0.021 0.000 2.134 28 E HA 0.397 4.747 4.350 -0.000 0.000 0.278 28 E C -0.848 175.786 176.600 0.057 0.000 0.959 28 E CA -0.389 56.007 56.400 -0.007 0.000 0.783 28 E CB 0.799 30.536 29.700 0.061 0.000 1.095 28 E HN 0.354 nan 8.360 nan 0.000 0.399 29 L N 3.578 124.849 121.223 0.082 0.000 2.303 29 L HA 0.649 4.989 4.340 -0.000 0.000 0.256 29 L C -0.685 176.453 176.870 0.447 0.000 1.034 29 L CA -1.211 53.759 54.840 0.218 0.000 0.832 29 L CB 1.293 43.401 42.059 0.083 0.000 1.403 29 L HN 0.485 nan 8.230 nan 0.000 0.419 30 F N -1.533 118.590 119.950 0.289 0.000 2.613 30 F HA 0.851 5.378 4.527 -0.000 0.000 0.314 30 F C -0.699 174.983 175.800 -0.197 0.000 1.075 30 F CA -0.737 57.336 58.000 0.122 0.000 0.945 30 F CB 2.087 41.106 39.000 0.033 0.000 1.310 30 F HN 0.320 nan 8.300 nan 0.000 0.467 31 T N 1.414 115.790 114.554 -0.297 0.000 2.971 31 T HA 0.251 4.600 4.350 -0.000 0.000 0.304 31 T C -0.086 174.571 174.700 -0.071 0.000 1.038 31 T CA -0.557 61.182 62.100 -0.602 0.000 1.007 31 T CB 0.804 69.032 68.868 -1.067 0.000 1.055 31 T HN 0.922 nan 8.240 nan 0.000 0.451 32 N N 3.607 122.288 118.700 -0.031 0.000 2.461 32 N HA 0.003 4.742 4.740 -0.000 0.000 0.188 32 N C -0.051 175.533 175.510 0.124 0.000 1.134 32 N CA -0.166 52.962 53.050 0.130 0.000 0.878 32 N CB 0.062 38.623 38.487 0.123 0.000 0.972 32 N HN 0.318 nan 8.380 nan 0.000 0.456 33 R N 0.568 121.090 120.500 0.037 0.000 2.216 33 R HA 0.081 4.421 4.340 -0.000 0.000 0.332 33 R C 0.280 176.714 176.300 0.224 0.000 1.056 33 R CA -0.530 55.608 56.100 0.063 0.000 0.901 33 R CB -0.027 30.263 30.300 -0.017 0.000 1.039 33 R HN 0.218 nan 8.270 nan 0.000 0.456 34 W N 1.776 123.048 121.300 -0.045 0.000 2.476 34 W HA -0.003 4.656 4.660 -0.001 0.000 0.281 34 W C 1.373 177.857 176.519 -0.059 0.000 1.230 34 W CA -0.102 57.217 57.345 -0.043 0.000 1.287 34 W CB -0.553 28.901 29.460 -0.011 0.000 1.108 34 W HN 0.510 nan 8.180 nan 0.000 0.567 35 N N 0.502 119.317 118.700 0.192 0.000 2.133 35 N HA -0.193 4.547 4.740 -0.000 0.000 0.193 35 N C 1.694 177.233 175.510 0.048 0.000 1.012 35 N CA 1.504 54.608 53.050 0.090 0.000 0.871 35 N CB -0.942 37.584 38.487 0.066 0.000 1.011 35 N HN 0.196 nan 8.380 nan 0.000 0.435 36 L N 0.823 122.079 121.223 0.056 0.000 2.478 36 L HA -0.036 4.304 4.340 -0.000 0.000 0.223 36 L C 2.205 179.051 176.870 -0.040 0.000 1.140 36 L CA 0.298 55.186 54.840 0.080 0.000 0.842 36 L CB -0.136 42.006 42.059 0.138 0.000 0.953 36 L HN 0.195 nan 8.230 nan 0.000 0.452 37 Q N -0.256 119.400 119.800 -0.240 0.000 2.002 37 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 37 Q C 2.388 178.087 176.000 -0.501 0.000 0.988 37 Q CA 2.254 57.612 55.803 -0.742 0.000 0.843 37 Q CB -0.203 28.125 28.738 -0.684 0.000 0.908 37 Q HN 0.570 nan 8.270 nan 0.000 0.420 38 S N -0.041 115.520 115.700 -0.231 0.000 2.461 38 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 38 S C 1.927 176.490 174.600 -0.063 0.000 1.005 38 S CA 0.285 58.412 58.200 -0.121 0.000 0.942 38 S CB -0.247 62.902 63.200 -0.084 0.000 0.776 38 S HN 0.240 nan 8.310 nan 0.000 0.514 39 L N 0.664 121.856 121.223 -0.051 0.000 2.044 39 L HA 0.051 4.391 4.340 -0.000 0.000 0.205 39 L C 2.613 179.532 176.870 0.082 0.000 1.075 39 L CA 1.059 55.848 54.840 -0.085 0.000 0.747 39 L CB -0.762 41.197 42.059 -0.167 0.000 0.903 39 L HN 0.270 nan 8.230 nan 0.000 0.435 40 L N -0.424 120.945 121.223 0.243 0.000 2.079 40 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 40 L C 2.577 179.622 176.870 0.291 0.000 1.081 40 L CA 0.875 55.939 54.840 0.372 0.000 0.752 40 L CB -0.400 41.940 42.059 0.469 0.000 0.896 40 L HN 0.243 nan 8.230 nan 0.000 0.433 41 L N -1.015 120.341 121.223 0.223 0.000 2.141 41 L HA -0.143 4.196 4.340 -0.000 0.000 0.209 41 L C 2.541 179.486 176.870 0.126 0.000 1.094 41 L CA 1.536 56.499 54.840 0.205 0.000 0.763 41 L CB -0.292 41.867 42.059 0.167 0.000 0.908 41 L HN 0.071 nan 8.230 nan 0.000 0.437 42 S N -0.613 115.134 115.700 0.078 0.000 2.383 42 S HA -0.072 4.398 4.470 -0.000 0.000 0.227 42 S C 2.086 176.726 174.600 0.067 0.000 1.026 42 S CA 0.929 59.154 58.200 0.041 0.000 0.981 42 S CB -0.375 62.813 63.200 -0.021 0.000 0.818 42 S HN 0.630 nan 8.310 nan 0.000 0.472 43 A N 1.274 124.167 122.820 0.122 0.000 1.902 43 A HA -0.182 4.137 4.320 -0.000 0.000 0.217 43 A C 2.087 179.748 177.584 0.129 0.000 1.181 43 A CA 1.677 53.816 52.037 0.171 0.000 0.623 43 A CB -0.665 18.538 19.000 0.338 0.000 0.818 43 A HN 0.566 nan 8.150 nan 0.000 0.443 44 Q N -0.433 119.447 119.800 0.134 0.000 2.046 44 Q HA -0.123 4.216 4.340 -0.000 0.000 0.200 44 Q C 1.973 178.024 176.000 0.085 0.000 0.975 44 Q CA 1.648 57.517 55.803 0.109 0.000 0.836 44 Q CB -0.223 28.593 28.738 0.131 0.000 0.896 44 Q HN 0.686 nan 8.270 nan 0.000 0.428 45 I N 0.709 121.328 120.570 0.083 0.000 2.226 45 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 45 I C 2.199 178.345 176.117 0.049 0.000 1.100 45 I CA 1.688 63.024 61.300 0.062 0.000 1.374 45 I CB -0.176 37.857 38.000 0.053 0.000 1.057 45 I HN 0.390 nan 8.210 nan 0.000 0.413 46 T N -2.203 112.381 114.554 0.049 0.000 3.129 46 T HA 0.250 4.600 4.350 -0.000 0.000 0.251 46 T C 1.457 176.182 174.700 0.042 0.000 1.117 46 T CA 0.355 62.479 62.100 0.040 0.000 1.034 46 T CB 0.279 69.167 68.868 0.033 0.000 0.968 46 T HN 0.521 nan 8.240 nan 0.000 0.526 47 G N 1.776 110.606 108.800 0.049 0.000 2.160 47 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.251 47 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.251 47 G C 0.056 174.983 174.900 0.046 0.000 1.008 47 G CA 0.192 45.318 45.100 0.043 0.000 0.724 47 G HN 0.587 nan 8.290 nan 0.000 0.514 48 M N 0.662 120.301 119.600 0.066 0.000 2.252 48 M HA 0.211 4.691 4.480 -0.000 0.000 0.333 48 M C 0.799 177.134 176.300 0.058 0.000 1.111 48 M CA 0.875 56.222 55.300 0.079 0.000 1.140 48 M CB 0.325 33.009 32.600 0.140 0.000 1.538 48 M HN 0.124 nan 8.290 nan 0.000 0.448 49 T N 3.020 117.597 114.554 0.039 0.000 2.743 49 T HA 0.470 4.819 4.350 -0.000 0.000 0.293 49 T C -0.360 174.329 174.700 -0.018 0.000 0.945 49 T CA -0.743 61.359 62.100 0.003 0.000 1.030 49 T CB 0.380 69.246 68.868 -0.003 0.000 0.912 49 T HN 0.535 nan 8.240 nan 0.000 0.483 50 V N 1.630 121.500 119.914 -0.074 0.000 2.815 50 V HA 0.849 4.969 4.120 -0.000 0.000 0.314 50 V C -0.218 175.764 176.094 -0.186 0.000 1.064 50 V CA -0.696 61.498 62.300 -0.176 0.000 0.952 50 V CB 2.139 33.795 31.823 -0.279 0.000 1.020 50 V HN 0.719 nan 8.190 nan 0.000 0.439 51 T N 4.917 119.338 114.554 -0.222 0.000 2.792 51 T HA 0.659 5.009 4.350 -0.000 0.000 0.280 51 T C -0.313 174.235 174.700 -0.254 0.000 0.990 51 T CA -0.047 61.936 62.100 -0.196 0.000 0.960 51 T CB 0.933 69.717 68.868 -0.140 0.000 0.939 51 T HN 0.647 nan 8.240 nan 0.000 0.439 52 I N 3.262 123.666 120.570 -0.276 0.000 2.359 52 I HA 0.363 4.533 4.170 -0.000 0.000 0.294 52 I C 0.292 176.281 176.117 -0.213 0.000 0.987 52 I CA -0.673 60.428 61.300 -0.331 0.000 1.225 52 I CB 1.284 38.948 38.000 -0.559 0.000 1.366 52 I HN 0.294 nan 8.210 nan 0.000 0.466 53 K N 4.131 124.445 120.400 -0.143 0.000 2.263 53 K HA 0.581 4.901 4.320 -0.000 0.000 0.272 53 K C -0.572 175.997 176.600 -0.051 0.000 1.033 53 K CA -0.329 55.909 56.287 -0.082 0.000 0.884 53 K CB 1.699 34.169 32.500 -0.051 0.000 1.107 53 K HN 0.554 nan 8.250 nan 0.000 0.460 54 T N 1.206 115.723 114.554 -0.061 0.000 3.047 54 T HA 0.168 4.518 4.350 -0.000 0.000 0.340 54 T C -0.168 174.501 174.700 -0.052 0.000 1.421 54 T CA -0.694 61.379 62.100 -0.046 0.000 1.090 54 T CB 1.085 69.926 68.868 -0.045 0.000 1.292 54 T HN 0.624 nan 8.240 nan 0.000 0.480 55 N N 1.649 120.327 118.700 -0.036 0.000 2.457 55 N HA 0.203 4.942 4.740 -0.000 0.000 0.180 55 N C 0.882 176.380 175.510 -0.020 0.000 1.050 55 N CA 0.587 53.626 53.050 -0.018 0.000 0.906 55 N CB 0.193 38.680 38.487 -0.000 0.000 0.968 55 N HN 0.628 nan 8.380 nan 0.000 0.445 56 A N 0.295 123.066 122.820 -0.083 0.000 3.215 56 A HA 0.207 4.526 4.320 -0.000 0.000 0.269 56 A C -0.120 177.173 177.584 -0.485 0.000 1.517 56 A CA -0.365 51.546 52.037 -0.210 0.000 1.221 56 A CB -0.500 18.380 19.000 -0.199 0.000 1.160 56 A HN 0.371 nan 8.150 nan 0.000 0.620 57 c N 2.980 121.454 118.600 -0.209 0.000 2.861 57 c HA 0.559 5.129 4.570 -0.000 0.000 0.542 57 c C 0.090 174.148 174.090 -0.054 0.000 1.074 57 c CA -0.302 55.937 56.329 -0.151 0.000 1.232 57 c CB -2.559 39.916 42.510 -0.057 0.000 1.433 57 c HN 0.834 nan 8.230 nan 0.000 0.606 58 H N 0.154 119.235 119.070 0.019 0.000 3.037 58 H HA 0.486 5.042 4.556 -0.000 0.000 0.355 58 H C -0.705 174.650 175.328 0.044 0.000 1.263 58 H CA -0.983 55.081 56.048 0.026 0.000 1.129 58 H CB -0.023 29.758 29.762 0.031 0.000 1.861 58 H HN 0.110 nan 8.280 nan 0.000 0.546 59 N N 0.489 119.305 118.700 0.192 0.000 2.412 59 N HA 0.257 4.996 4.740 -0.000 0.000 0.254 59 N C 1.298 176.947 175.510 0.232 0.000 1.232 59 N CA 1.827 54.968 53.050 0.151 0.000 0.880 59 N CB 0.839 39.392 38.487 0.110 0.000 1.076 59 N HN 1.119 nan 8.380 nan 0.000 0.458 60 G N 0.358 109.281 108.800 0.205 0.000 2.176 60 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.253 60 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.253 60 G C 0.525 175.668 174.900 0.404 0.000 0.979 60 G CA 0.180 45.437 45.100 0.260 0.000 0.641 60 G HN 0.880 nan 8.290 nan 0.000 0.530 61 G N 0.026 108.962 108.800 0.227 0.000 2.507 61 G HA2 0.677 4.636 3.960 -0.000 0.000 0.271 61 G HA3 0.677 4.636 3.960 -0.000 0.000 0.271 61 G C 0.596 175.482 174.900 -0.024 0.000 1.189 61 G CA 0.421 45.520 45.100 -0.003 0.000 0.859 61 G HN 1.182 nan 8.290 nan 0.000 0.542 62 G N -1.057 107.579 108.800 -0.272 0.000 2.451 62 G HA2 0.701 4.661 3.960 -0.000 0.000 0.303 62 G HA3 0.701 4.661 3.960 -0.000 0.000 0.303 62 G C -0.901 173.816 174.900 -0.306 0.000 1.166 62 G CA -0.551 44.076 45.100 -0.789 0.000 0.884 62 G HN 1.042 nan 8.290 nan 0.000 0.514 63 F N -0.978 118.685 119.950 -0.479 0.000 2.668 63 F HA 0.658 5.185 4.527 -0.001 0.000 0.309 63 F C 0.327 176.010 175.800 -0.194 0.000 1.117 63 F CA -0.607 57.238 58.000 -0.259 0.000 0.951 63 F CB 1.889 40.773 39.000 -0.194 0.000 1.323 63 F HN 0.513 nan 8.300 nan 0.000 0.451 64 S N -1.254 114.439 115.700 -0.011 0.000 2.744 64 S HA 0.345 4.815 4.470 -0.000 0.000 0.265 64 S C -0.512 174.157 174.600 0.115 0.000 1.065 64 S CA -0.278 57.887 58.200 -0.059 0.000 1.191 64 S CB -0.260 62.889 63.200 -0.085 0.000 1.150 64 S HN 0.690 nan 8.310 nan 0.000 0.646 65 E N 1.354 121.660 120.200 0.176 0.000 2.151 65 E HA 0.663 5.013 4.350 -0.000 0.000 0.275 65 E C -1.468 175.171 176.600 0.065 0.000 0.936 65 E CA -0.659 55.800 56.400 0.098 0.000 0.777 65 E CB 2.157 31.878 29.700 0.035 0.000 1.108 65 E HN 0.188 nan 8.360 nan 0.000 0.401 66 V N 4.314 124.222 119.914 -0.010 0.000 2.888 66 V HA 0.431 4.551 4.120 -0.000 0.000 0.309 66 V C -0.574 175.325 176.094 -0.325 0.000 1.114 66 V CA -0.749 61.411 62.300 -0.234 0.000 0.940 66 V CB 1.921 33.514 31.823 -0.382 0.000 1.021 66 V HN 0.585 nan 8.190 nan 0.000 0.426 67 I N 3.773 124.112 120.570 -0.385 0.000 2.378 67 I HA 0.493 4.663 4.170 -0.000 0.000 0.291 67 I C -1.169 174.739 176.117 -0.348 0.000 0.992 67 I CA -0.239 60.912 61.300 -0.248 0.000 1.154 67 I CB 1.526 39.456 38.000 -0.117 0.000 1.315 67 I HN 0.431 nan 8.210 nan 0.000 0.448 68 F N 5.854 125.807 119.950 0.005 0.000 2.385 68 F HA 0.542 5.069 4.527 -0.001 0.000 0.360 68 F C 0.616 176.417 175.800 0.002 0.000 1.122 68 F CA -0.509 57.495 58.000 0.006 0.000 1.090 68 F CB 0.762 39.770 39.000 0.014 0.000 1.150 68 F HN 0.343 nan 8.300 nan 0.000 0.472 69 R N 0.000 120.576 120.500 0.127 0.000 2.786 69 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 69 R CA 0.000 56.145 56.100 0.074 0.000 0.921 69 R CB 0.000 30.317 30.300 0.029 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535