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 1k73_1_T DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.620 174.600 0.034 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.132 63.200 -0.113 0.000 0.593 2 W N 3.314 124.613 121.300 -0.002 0.000 2.251 2 W HA 0.580 5.240 4.660 0.000 0.000 0.329 2 W C -0.744 175.773 176.519 -0.004 0.000 1.234 2 W CA -0.432 56.913 57.345 -0.001 0.000 1.228 2 W CB 0.007 29.466 29.460 -0.001 0.000 1.135 2 W HN 0.498 nan 8.180 nan 0.000 0.576 3 D N 1.626 122.171 120.400 0.242 0.000 2.225 3 D HA 0.145 4.785 4.640 0.000 0.000 0.249 3 D C 1.218 177.690 176.300 0.287 0.000 1.052 3 D CA -0.475 53.593 54.000 0.114 0.000 0.909 3 D CB 2.892 43.743 40.800 0.084 0.000 1.186 3 D HN 0.101 nan 8.370 nan 0.000 0.431 4 V N 1.629 121.628 119.914 0.141 0.000 2.244 4 V HA -0.120 4.000 4.120 0.000 0.000 0.244 4 V C 1.297 177.473 176.094 0.136 0.000 1.042 4 V CA 1.035 63.466 62.300 0.218 0.000 1.006 4 V CB -0.184 31.682 31.823 0.073 0.000 0.641 4 V HN 0.479 nan 8.190 nan 0.000 0.446 5 I N 0.274 120.875 120.570 0.052 0.000 2.474 5 I HA 0.120 4.290 4.170 0.000 0.000 0.287 5 I C 1.149 177.316 176.117 0.082 0.000 1.048 5 I CA 0.245 61.562 61.300 0.029 0.000 1.383 5 I CB 1.069 39.056 38.000 -0.023 0.000 1.412 5 I HN 0.130 nan 8.210 nan 0.000 0.531 6 K N 3.616 124.053 120.400 0.061 0.000 2.240 6 K HA 0.151 4.471 4.320 0.000 0.000 0.202 6 K C -0.506 176.180 176.600 0.143 0.000 1.053 6 K CA 0.407 56.728 56.287 0.056 0.000 0.973 6 K CB 0.364 32.828 32.500 -0.060 0.000 0.924 6 K HN 0.824 nan 8.250 nan 0.000 0.477 7 H N -3.029 116.175 119.070 0.223 0.000 2.919 7 H HA 0.258 4.814 4.556 0.000 0.000 0.270 7 H C -3.317 172.165 175.328 0.257 0.000 1.412 7 H CA -1.893 54.289 56.048 0.225 0.000 1.261 7 H CB 0.224 30.066 29.762 0.133 0.000 1.850 7 H HN -0.242 nan 8.280 nan 0.000 0.478 8 P HA 0.097 nan 4.420 nan 0.000 0.271 8 P C -0.637 176.768 177.300 0.175 0.000 1.216 8 P CA 0.001 63.134 63.100 0.054 0.000 0.771 8 P CB 0.304 31.979 31.700 -0.042 0.000 0.864 9 H N 3.782 122.817 119.070 -0.058 0.000 2.820 9 H HA 0.264 4.820 4.556 0.000 0.000 0.278 9 H C -0.923 174.368 175.328 -0.062 0.000 1.142 9 H CA -0.355 55.701 56.048 0.013 0.000 1.346 9 H CB 0.408 30.157 29.762 -0.020 0.000 1.438 9 H HN 0.119 nan 8.280 nan 0.000 0.473 10 V N 6.650 126.411 119.914 -0.255 0.000 2.328 10 V HA 0.448 4.568 4.120 0.000 0.000 0.278 10 V C -0.533 175.408 176.094 -0.256 0.000 1.021 10 V CA 0.124 62.298 62.300 -0.210 0.000 0.838 10 V CB 1.036 32.776 31.823 -0.138 0.000 0.999 10 V HN 0.946 nan 8.190 nan 0.000 0.447 11 T N 1.396 115.833 114.554 -0.196 0.000 2.816 11 T HA 0.507 4.857 4.350 0.000 0.000 0.299 11 T C 0.615 175.261 174.700 -0.091 0.000 1.230 11 T CA -0.110 61.903 62.100 -0.146 0.000 1.007 11 T CB 1.718 70.507 68.868 -0.131 0.000 1.289 11 T HN 0.478 nan 8.240 nan 0.000 0.508 12 E N 0.950 121.106 120.200 -0.073 0.000 2.065 12 E HA -0.204 4.146 4.350 0.000 0.000 0.201 12 E C 1.888 178.441 176.600 -0.079 0.000 1.016 12 E CA 1.842 58.199 56.400 -0.073 0.000 0.818 12 E CB -0.197 29.470 29.700 -0.054 0.000 0.749 12 E HN 0.742 nan 8.360 nan 0.000 0.453 13 K N 0.400 120.772 120.400 -0.047 0.000 2.097 13 K HA -0.095 4.225 4.320 0.000 0.000 0.206 13 K C 2.115 178.685 176.600 -0.051 0.000 1.049 13 K CA 1.211 57.475 56.287 -0.039 0.000 0.933 13 K CB -0.163 32.337 32.500 0.001 0.000 0.717 13 K HN 0.188 nan 8.250 nan 0.000 0.442 14 A N 0.721 123.522 122.820 -0.032 0.000 1.969 14 A HA -0.123 4.197 4.320 0.000 0.000 0.218 14 A C 2.011 179.534 177.584 -0.101 0.000 1.169 14 A CA 1.168 53.180 52.037 -0.041 0.000 0.635 14 A CB -0.314 18.679 19.000 -0.012 0.000 0.810 14 A HN 0.255 nan 8.150 nan 0.000 0.445 15 M N 0.371 119.896 119.600 -0.126 0.000 2.099 15 M HA -0.088 4.392 4.480 0.000 0.000 0.262 15 M C 1.664 177.812 176.300 -0.253 0.000 1.067 15 M CA 1.125 56.325 55.300 -0.166 0.000 1.124 15 M CB -1.713 30.792 32.600 -0.158 0.000 1.353 15 M HN 0.394 nan 8.290 nan 0.000 0.410 16 N N 1.052 119.573 118.700 -0.298 0.000 2.104 16 N HA -0.168 4.572 4.740 0.000 0.000 0.190 16 N C 1.281 176.602 175.510 -0.316 0.000 1.024 16 N CA 1.491 54.247 53.050 -0.491 0.000 0.853 16 N CB -0.489 37.798 38.487 -0.333 0.000 1.008 16 N HN 0.337 nan 8.380 nan 0.000 0.424 17 D N 0.579 120.891 120.400 -0.146 0.000 2.144 17 D HA -0.100 4.540 4.640 0.000 0.000 0.199 17 D C 1.960 178.230 176.300 -0.051 0.000 0.984 17 D CA 0.553 54.519 54.000 -0.058 0.000 0.834 17 D CB -0.115 40.660 40.800 -0.040 0.000 0.955 17 D HN 0.265 nan 8.370 nan 0.000 0.465 18 M N 0.198 119.742 119.600 -0.094 0.000 2.123 18 M HA -0.135 4.345 4.480 0.000 0.000 0.263 18 M C 0.893 177.169 176.300 -0.041 0.000 1.069 18 M CA 1.545 56.802 55.300 -0.071 0.000 1.133 18 M CB 0.183 32.724 32.600 -0.097 0.000 1.356 18 M HN -0.161 nan 8.290 nan 0.000 0.415 19 D N -0.174 120.164 120.400 -0.104 0.000 2.149 19 D HA -0.077 4.563 4.640 0.000 0.000 0.201 19 D C 1.758 178.233 176.300 0.290 0.000 0.972 19 D CA 1.460 55.455 54.000 -0.007 0.000 0.835 19 D CB -0.204 40.489 40.800 -0.179 0.000 0.966 19 D HN 0.499 nan 8.370 nan 0.000 0.476 20 F N 0.025 119.970 119.950 -0.008 0.000 2.717 20 F HA 0.183 4.710 4.527 0.000 0.000 0.295 20 F C 1.874 177.672 175.800 -0.004 0.000 1.117 20 F CA -0.019 57.978 58.000 -0.005 0.000 1.361 20 F CB 0.572 39.569 39.000 -0.004 0.000 1.112 20 F HN -0.212 nan 8.300 nan 0.000 0.594 21 Q N -0.293 119.609 119.800 0.170 0.000 2.140 21 Q HA 0.072 4.412 4.340 0.000 0.000 0.227 21 Q C -0.288 175.747 176.000 0.058 0.000 0.798 21 Q CA -0.130 55.731 55.803 0.097 0.000 0.987 21 Q CB 0.631 29.415 28.738 0.077 0.000 1.161 21 Q HN 0.175 nan 8.270 nan 0.000 0.480 22 N N 1.697 120.428 118.700 0.053 0.000 2.754 22 N HA -0.164 4.576 4.740 0.000 0.000 0.248 22 N C -1.409 174.111 175.510 0.018 0.000 1.093 22 N CA 0.894 53.963 53.050 0.032 0.000 0.699 22 N CB -0.524 37.984 38.487 0.035 0.000 1.016 22 N HN 0.177 nan 8.380 nan 0.000 0.552 23 K N 0.088 120.491 120.400 0.005 0.000 2.203 23 K HA 0.606 4.926 4.320 0.000 0.000 0.251 23 K C -0.318 176.257 176.600 -0.042 0.000 0.944 23 K CA -0.742 55.544 56.287 -0.002 0.000 0.829 23 K CB 1.556 34.058 32.500 0.003 0.000 1.125 23 K HN 0.048 nan 8.250 nan 0.000 0.430 24 L N 2.267 123.464 121.223 -0.043 0.000 2.346 24 L HA 0.388 4.728 4.340 0.000 0.000 0.276 24 L C -0.506 176.234 176.870 -0.217 0.000 1.006 24 L CA -0.784 53.949 54.840 -0.179 0.000 0.817 24 L CB 1.974 43.936 42.059 -0.161 0.000 1.272 24 L HN 0.478 nan 8.230 nan 0.000 0.421 25 Q N 2.354 121.919 119.800 -0.392 0.000 2.312 25 Q HA 0.625 4.965 4.340 0.000 0.000 0.263 25 Q C -1.593 174.121 176.000 -0.477 0.000 0.995 25 Q CA -0.466 55.188 55.803 -0.247 0.000 0.853 25 Q CB 2.459 31.154 28.738 -0.071 0.000 1.300 25 Q HN 0.338 nan 8.270 nan 0.000 0.448 26 F N 0.101 120.051 119.950 -0.001 0.000 2.603 26 F HA 0.662 5.189 4.527 0.000 0.000 0.317 26 F C -0.254 175.505 175.800 -0.068 0.000 1.066 26 F CA -1.131 56.863 58.000 -0.010 0.000 0.941 26 F CB 1.567 40.552 39.000 -0.026 0.000 1.291 26 F HN 0.480 nan 8.300 nan 0.000 0.472 27 A N 1.855 124.702 122.820 0.044 0.000 2.249 27 A HA 0.732 5.052 4.320 0.000 0.000 0.314 27 A C -0.690 176.847 177.584 -0.078 0.000 1.290 27 A CA -0.531 51.424 52.037 -0.137 0.000 0.893 27 A CB 0.241 18.922 19.000 -0.533 0.000 1.165 27 A HN 0.840 nan 8.150 nan 0.000 0.530 28 V N 0.088 119.988 119.914 -0.023 0.000 3.103 28 V HA 0.566 4.686 4.120 0.000 0.000 0.318 28 V C -0.084 175.999 176.094 -0.019 0.000 1.114 28 V CA -1.104 61.198 62.300 0.004 0.000 1.020 28 V CB 1.653 33.491 31.823 0.025 0.000 1.085 28 V HN 0.752 nan 8.190 nan 0.000 0.446 29 D N 1.908 122.312 120.400 0.008 0.000 2.390 29 D HA 0.021 4.661 4.640 0.000 0.000 0.249 29 D C 0.807 176.991 176.300 -0.193 0.000 1.144 29 D CA 0.379 54.306 54.000 -0.122 0.000 0.880 29 D CB 1.385 42.069 40.800 -0.193 0.000 1.182 29 D HN 0.872 nan 8.370 nan 0.000 0.451 30 D N 3.342 123.610 120.400 -0.220 0.000 2.403 30 D HA -0.165 4.475 4.640 0.000 0.000 0.227 30 D C 0.877 177.045 176.300 -0.219 0.000 0.995 30 D CA 0.417 54.310 54.000 -0.178 0.000 0.928 30 D CB 0.033 40.747 40.800 -0.144 0.000 0.887 30 D HN 0.432 nan 8.370 nan 0.000 0.529 31 R N 0.253 120.514 120.500 -0.398 0.000 2.312 31 R HA 0.311 4.651 4.340 0.000 0.000 0.205 31 R C 0.795 177.053 176.300 -0.071 0.000 0.904 31 R CA -0.018 55.879 56.100 -0.339 0.000 1.052 31 R CB 0.527 30.426 30.300 -0.669 0.000 1.014 31 R HN 0.052 nan 8.270 nan 0.000 0.503 32 A N 1.986 124.800 122.820 -0.011 0.000 2.366 32 A HA 0.320 4.640 4.320 0.000 0.000 0.272 32 A C 0.492 178.128 177.584 0.086 0.000 1.135 32 A CA -0.432 51.717 52.037 0.187 0.000 0.804 32 A CB 0.511 19.653 19.000 0.236 0.000 1.064 32 A HN 0.285 nan 8.150 nan 0.000 0.499 33 S N 2.364 118.120 115.700 0.094 0.000 2.669 33 S HA 0.298 4.768 4.470 0.000 0.000 0.270 33 S C 0.856 175.479 174.600 0.038 0.000 1.225 33 S CA -0.353 57.878 58.200 0.051 0.000 0.991 33 S CB 0.916 64.144 63.200 0.048 0.000 0.987 33 S HN 0.656 nan 8.310 nan 0.000 0.552 34 K N 0.922 121.336 120.400 0.023 0.000 2.074 34 K HA -0.090 4.230 4.320 0.000 0.000 0.209 34 K C 2.273 178.881 176.600 0.014 0.000 1.048 34 K CA 1.533 57.830 56.287 0.017 0.000 0.926 34 K CB -1.032 31.476 32.500 0.013 0.000 0.713 34 K HN 0.816 nan 8.250 nan 0.000 0.444 35 G N 1.567 110.377 108.800 0.016 0.000 2.446 35 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 35 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 35 G C 1.186 176.091 174.900 0.007 0.000 1.168 35 G CA 0.913 46.019 45.100 0.010 0.000 0.771 35 G HN 0.356 nan 8.290 nan 0.000 0.551 36 E N -0.059 120.152 120.200 0.019 0.000 2.077 36 E HA -0.078 4.272 4.350 0.000 0.000 0.193 36 E C 2.722 179.323 176.600 0.002 0.000 0.989 36 E CA 0.921 57.331 56.400 0.016 0.000 0.800 36 E CB -0.170 29.565 29.700 0.058 0.000 0.746 36 E HN 0.308 nan 8.360 nan 0.000 0.452 37 V N 1.525 121.443 119.914 0.006 0.000 2.343 37 V HA -0.273 3.847 4.120 0.000 0.000 0.247 37 V C 2.350 178.412 176.094 -0.054 0.000 1.051 37 V CA 1.827 64.110 62.300 -0.029 0.000 1.036 37 V CB -0.698 31.116 31.823 -0.015 0.000 0.654 37 V HN 0.316 nan 8.190 nan 0.000 0.451 38 A N 0.014 122.819 122.820 -0.025 0.000 1.877 38 A HA -0.250 4.070 4.320 0.000 0.000 0.216 38 A C 2.013 179.584 177.584 -0.023 0.000 1.186 38 A CA 2.100 54.125 52.037 -0.020 0.000 0.620 38 A CB -0.653 18.345 19.000 -0.003 0.000 0.822 38 A HN 0.545 nan 8.150 nan 0.000 0.443 39 D N 0.123 120.511 120.400 -0.020 0.000 2.078 39 D HA -0.077 4.563 4.640 0.000 0.000 0.193 39 D C 2.333 178.616 176.300 -0.028 0.000 0.990 39 D CA 1.721 55.708 54.000 -0.020 0.000 0.827 39 D CB -0.785 40.001 40.800 -0.023 0.000 0.975 39 D HN 0.389 nan 8.370 nan 0.000 0.451 40 A N 0.925 123.719 122.820 -0.043 0.000 1.903 40 A HA -0.227 4.093 4.320 0.000 0.000 0.219 40 A C 2.603 180.163 177.584 -0.039 0.000 1.191 40 A CA 2.022 54.027 52.037 -0.052 0.000 0.638 40 A CB -1.012 17.949 19.000 -0.065 0.000 0.823 40 A HN 0.171 nan 8.150 nan 0.000 0.451 41 V N 0.021 119.891 119.914 -0.073 0.000 2.343 41 V HA -0.290 3.830 4.120 0.000 0.000 0.247 41 V C 2.441 178.605 176.094 0.117 0.000 1.051 41 V CA 2.377 64.650 62.300 -0.045 0.000 1.036 41 V CB -0.888 30.820 31.823 -0.192 0.000 0.654 41 V HN 0.672 nan 8.190 nan 0.000 0.451 42 E N -0.091 120.140 120.200 0.052 0.000 2.051 42 E HA -0.237 4.114 4.350 0.000 0.000 0.192 42 E C 2.192 178.829 176.600 0.063 0.000 0.991 42 E CA 1.426 57.866 56.400 0.067 0.000 0.799 42 E CB -0.193 29.526 29.700 0.031 0.000 0.748 42 E HN 0.690 nan 8.360 nan 0.000 0.449 43 E N 0.471 120.685 120.200 0.023 0.000 2.204 43 E HA -0.164 4.186 4.350 0.000 0.000 0.194 43 E C 2.124 178.699 176.600 -0.042 0.000 0.989 43 E CA 0.602 56.996 56.400 -0.009 0.000 0.824 43 E CB 0.098 29.782 29.700 -0.028 0.000 0.756 43 E HN 0.168 nan 8.360 nan 0.000 0.477 44 Q N -0.768 119.005 119.800 -0.046 0.000 2.250 44 Q HA -0.024 4.316 4.340 0.000 0.000 0.200 44 Q C 0.881 176.616 176.000 -0.442 0.000 0.941 44 Q CA 1.047 56.693 55.803 -0.263 0.000 0.872 44 Q CB 0.351 28.876 28.738 -0.356 0.000 0.965 44 Q HN 0.446 nan 8.270 nan 0.000 0.480 45 Y N -0.161 120.145 120.300 0.008 0.000 2.500 45 Y HA 0.196 4.746 4.550 0.000 0.000 0.246 45 Y C -0.101 175.814 175.900 0.026 0.000 1.146 45 Y CA -0.811 57.309 58.100 0.034 0.000 1.230 45 Y CB 0.711 39.213 38.460 0.071 0.000 1.214 45 Y HN 0.003 nan 8.280 nan 0.000 0.526 46 D N 1.851 122.325 120.400 0.122 0.000 2.956 46 D HA -0.129 4.511 4.640 0.000 0.000 0.240 46 D C -0.717 175.639 176.300 0.092 0.000 1.141 46 D CA 1.014 55.061 54.000 0.078 0.000 0.820 46 D CB -0.691 40.139 40.800 0.050 0.000 0.988 46 D HN 0.263 nan 8.370 nan 0.000 0.417 47 V N -1.453 118.518 119.914 0.095 0.000 3.165 47 V HA 0.798 4.918 4.120 0.000 0.000 0.309 47 V C 0.062 176.188 176.094 0.054 0.000 1.267 47 V CA -0.615 61.731 62.300 0.077 0.000 1.067 47 V CB 2.267 34.145 31.823 0.091 0.000 1.082 47 V HN 0.095 nan 8.190 nan 0.000 0.451 48 T N 1.372 115.952 114.554 0.043 0.000 2.788 48 T HA 0.562 4.912 4.350 0.000 0.000 0.296 48 T C -0.397 174.321 174.700 0.030 0.000 1.009 48 T CA -0.205 61.914 62.100 0.032 0.000 0.949 48 T CB 1.037 69.921 68.868 0.026 0.000 0.946 48 T HN 0.698 nan 8.240 nan 0.000 0.453 49 V N 4.676 124.606 119.914 0.027 0.000 2.427 49 V HA 0.135 4.255 4.120 0.000 0.000 0.268 49 V C 1.194 177.301 176.094 0.021 0.000 1.046 49 V CA -0.059 62.256 62.300 0.024 0.000 0.970 49 V CB 0.957 32.791 31.823 0.018 0.000 1.001 49 V HN 0.825 nan 8.190 nan 0.000 0.476 50 E N 2.977 123.191 120.200 0.023 0.000 2.166 50 E HA 0.072 4.422 4.350 0.000 0.000 0.192 50 E C 0.625 177.236 176.600 0.018 0.000 0.967 50 E CA 0.516 56.928 56.400 0.019 0.000 0.840 50 E CB 0.554 30.266 29.700 0.020 0.000 0.795 50 E HN 0.780 nan 8.360 nan 0.000 0.470 51 Q N -0.289 119.524 119.800 0.021 0.000 2.426 51 Q HA 0.414 4.754 4.340 0.000 0.000 0.278 51 Q C -1.917 174.097 176.000 0.024 0.000 1.007 51 Q CA -0.447 55.367 55.803 0.019 0.000 0.850 51 Q CB 2.339 31.088 28.738 0.018 0.000 1.427 51 Q HN -0.133 nan 8.270 nan 0.000 0.391 52 V N 2.995 122.921 119.914 0.021 0.000 2.638 52 V HA 0.551 4.671 4.120 0.000 0.000 0.306 52 V C -0.801 175.304 176.094 0.018 0.000 1.052 52 V CA -0.771 61.544 62.300 0.024 0.000 0.885 52 V CB 2.048 33.884 31.823 0.021 0.000 0.999 52 V HN 0.765 nan 8.190 nan 0.000 0.424 53 N N 2.077 120.788 118.700 0.019 0.000 2.284 53 N HA 0.681 5.421 4.740 0.000 0.000 0.300 53 N C -0.669 174.844 175.510 0.005 0.000 1.047 53 N CA -0.383 52.672 53.050 0.009 0.000 0.821 53 N CB 2.899 41.389 38.487 0.006 0.000 1.337 53 N HN 0.827 nan 8.380 nan 0.000 0.482 54 T N -1.169 113.383 114.554 -0.002 0.000 2.942 54 T HA 0.497 4.847 4.350 0.000 0.000 0.289 54 T C -0.629 174.058 174.700 -0.021 0.000 1.044 54 T CA -0.771 61.323 62.100 -0.010 0.000 1.023 54 T CB 2.694 71.558 68.868 -0.007 0.000 1.123 54 T HN 0.477 nan 8.240 nan 0.000 0.512 55 Q N 0.852 120.632 119.800 -0.033 0.000 2.327 55 Q HA 0.254 4.594 4.340 0.000 0.000 0.265 55 Q C -1.763 174.211 176.000 -0.044 0.000 0.993 55 Q CA -0.699 55.081 55.803 -0.038 0.000 0.885 55 Q CB 1.763 30.473 28.738 -0.048 0.000 1.379 55 Q HN 0.725 nan 8.270 nan 0.000 0.408 56 N N 2.476 121.153 118.700 -0.038 0.000 2.420 56 N HA 0.219 4.959 4.740 0.000 0.000 0.249 56 N C -0.848 174.640 175.510 -0.036 0.000 1.033 56 N CA 0.160 53.186 53.050 -0.039 0.000 0.944 56 N CB 1.570 40.036 38.487 -0.036 0.000 1.113 56 N HN 0.505 nan 8.380 nan 0.000 0.502 57 T N 2.107 116.637 114.554 -0.040 0.000 2.882 57 T HA 0.154 4.504 4.350 0.000 0.000 0.287 57 T C 1.718 176.407 174.700 -0.018 0.000 1.014 57 T CA -0.310 61.771 62.100 -0.032 0.000 1.049 57 T CB 0.692 69.537 68.868 -0.039 0.000 1.001 57 T HN 0.239 nan 8.240 nan 0.000 0.525 58 M N 1.862 121.457 119.600 -0.010 0.000 2.696 58 M HA 0.086 4.566 4.480 0.000 0.000 0.220 58 M C 0.248 176.551 176.300 0.005 0.000 1.133 58 M CA 0.438 55.737 55.300 -0.003 0.000 1.016 58 M CB -1.037 31.563 32.600 -0.000 0.000 1.740 58 M HN 0.438 nan 8.290 nan 0.000 0.502 59 D N -0.742 119.663 120.400 0.008 0.000 2.407 59 D HA 0.290 4.930 4.640 0.000 0.000 0.208 59 D C 1.547 177.854 176.300 0.012 0.000 1.083 59 D CA 0.829 54.841 54.000 0.020 0.000 0.844 59 D CB 0.728 41.553 40.800 0.042 0.000 0.967 59 D HN 0.449 nan 8.370 nan 0.000 0.506 60 G N 0.777 109.576 108.800 -0.003 0.000 2.176 60 G HA2 -0.235 3.725 3.960 0.000 0.000 0.232 60 G HA3 -0.235 3.725 3.960 0.000 0.000 0.232 60 G C 0.258 175.145 174.900 -0.022 0.000 0.986 60 G CA -0.089 45.004 45.100 -0.013 0.000 0.643 60 G HN 0.357 nan 8.290 nan 0.000 0.522 61 E N -0.221 119.970 120.200 -0.015 0.000 2.264 61 E HA 0.595 4.945 4.350 0.000 0.000 0.260 61 E C -0.276 176.298 176.600 -0.043 0.000 0.961 61 E CA -0.918 55.466 56.400 -0.026 0.000 0.834 61 E CB 1.643 31.343 29.700 0.000 0.000 1.230 61 E HN 0.164 nan 8.360 nan 0.000 0.412 62 K N 1.463 121.830 120.400 -0.054 0.000 2.159 62 K HA 0.267 4.587 4.320 0.000 0.000 0.266 62 K C -0.992 175.572 176.600 -0.060 0.000 0.975 62 K CA -0.495 55.759 56.287 -0.056 0.000 0.865 62 K CB 1.189 33.656 32.500 -0.054 0.000 1.087 62 K HN 0.272 nan 8.250 nan 0.000 0.446 63 K N 2.203 122.559 120.400 -0.074 0.000 2.270 63 K HA 0.551 4.871 4.320 0.000 0.000 0.255 63 K C -1.777 174.795 176.600 -0.047 0.000 0.936 63 K CA -0.690 55.536 56.287 -0.101 0.000 0.809 63 K CB 1.848 34.219 32.500 -0.216 0.000 1.131 63 K HN 0.642 nan 8.250 nan 0.000 0.427 64 A N 3.293 126.117 122.820 0.008 0.000 2.343 64 A HA 0.489 4.809 4.320 0.000 0.000 0.308 64 A C -1.200 176.432 177.584 0.081 0.000 1.092 64 A CA -0.723 51.346 52.037 0.052 0.000 0.751 64 A CB 1.459 20.512 19.000 0.088 0.000 1.203 64 A HN 0.437 nan 8.150 nan 0.000 0.452 65 V N 3.669 123.611 119.914 0.045 0.000 2.304 65 V HA 0.296 4.416 4.120 0.000 0.000 0.269 65 V C -0.232 175.899 176.094 0.062 0.000 1.036 65 V CA -0.403 61.920 62.300 0.038 0.000 0.840 65 V CB 0.859 32.687 31.823 0.008 0.000 1.036 65 V HN 0.591 nan 8.190 nan 0.000 0.466 66 V N 5.779 125.756 119.914 0.106 0.000 2.350 66 V HA 0.451 4.571 4.120 0.000 0.000 0.276 66 V C 0.370 176.506 176.094 0.069 0.000 1.028 66 V CA -0.636 61.727 62.300 0.104 0.000 0.860 66 V CB 1.385 33.314 31.823 0.177 0.000 0.990 66 V HN 0.827 nan 8.190 nan 0.000 0.453 67 R N 4.726 125.253 120.500 0.046 0.000 2.312 67 R HA 0.647 4.987 4.340 0.000 0.000 0.311 67 R C -0.916 175.405 176.300 0.035 0.000 1.004 67 R CA -0.546 55.575 56.100 0.035 0.000 0.902 67 R CB 0.866 31.183 30.300 0.028 0.000 1.073 67 R HN 0.682 nan 8.270 nan 0.000 0.457 68 L N 2.165 123.407 121.223 0.032 0.000 2.387 68 L HA 0.392 4.732 4.340 0.000 0.000 0.266 68 L C 0.549 177.436 176.870 0.028 0.000 1.059 68 L CA -0.900 53.959 54.840 0.032 0.000 0.801 68 L CB 1.681 43.759 42.059 0.032 0.000 1.223 68 L HN 0.745 nan 8.230 nan 0.000 0.456 69 S N -1.042 114.674 115.700 0.027 0.000 2.603 69 S HA 0.109 4.579 4.470 0.000 0.000 0.268 69 S C 0.671 175.286 174.600 0.024 0.000 1.317 69 S CA -0.652 57.562 58.200 0.024 0.000 1.012 69 S CB 1.005 64.218 63.200 0.022 0.000 0.926 69 S HN 0.664 nan 8.310 nan 0.000 0.539 70 E N 0.350 120.563 120.200 0.021 0.000 2.333 70 E HA -0.212 4.138 4.350 0.000 0.000 0.200 70 E C 1.179 177.791 176.600 0.021 0.000 1.010 70 E CA 1.064 57.476 56.400 0.020 0.000 0.841 70 E CB -0.086 29.624 29.700 0.017 0.000 0.757 70 E HN 0.725 nan 8.360 nan 0.000 0.508 71 D N 0.831 121.244 120.400 0.021 0.000 2.178 71 D HA -0.091 4.549 4.640 0.000 0.000 0.202 71 D C 0.176 176.491 176.300 0.025 0.000 0.974 71 D CA 0.755 54.768 54.000 0.022 0.000 0.841 71 D CB 0.270 41.083 40.800 0.021 0.000 0.953 71 D HN 0.083 nan 8.370 nan 0.000 0.478 72 D N 0.343 120.760 120.400 0.029 0.000 2.268 72 D HA 0.158 4.798 4.640 0.000 0.000 0.249 72 D C -0.523 175.796 176.300 0.031 0.000 1.008 72 D CA -0.267 53.753 54.000 0.033 0.000 0.939 72 D CB 1.712 42.536 40.800 0.039 0.000 1.170 72 D HN 0.018 nan 8.370 nan 0.000 0.468 73 D N 0.192 120.611 120.400 0.032 0.000 2.469 73 D HA 0.295 4.935 4.640 0.000 0.000 0.251 73 D C 0.565 176.879 176.300 0.024 0.000 1.173 73 D CA -0.601 53.416 54.000 0.029 0.000 0.882 73 D CB 1.734 42.551 40.800 0.029 0.000 1.129 73 D HN 0.323 nan 8.370 nan 0.000 0.549 74 A N 4.077 126.906 122.820 0.015 0.000 1.892 74 A HA -0.281 4.039 4.320 0.000 0.000 0.218 74 A C 1.920 179.497 177.584 -0.011 0.000 1.188 74 A CA 1.691 53.725 52.037 -0.005 0.000 0.631 74 A CB -0.464 18.526 19.000 -0.017 0.000 0.822 74 A HN 0.746 nan 8.150 nan 0.000 0.447 75 Q N -0.653 119.145 119.800 -0.002 0.000 2.133 75 Q HA -0.261 4.079 4.340 0.000 0.000 0.208 75 Q C 2.038 178.041 176.000 0.006 0.000 0.991 75 Q CA 2.014 57.815 55.803 -0.003 0.000 0.867 75 Q CB -0.267 28.477 28.738 0.010 0.000 0.911 75 Q HN 0.815 nan 8.270 nan 0.000 0.417 76 E N -0.217 119.995 120.200 0.019 0.000 2.076 76 E HA -0.108 4.242 4.350 0.000 0.000 0.190 76 E C 2.142 178.769 176.600 0.045 0.000 0.979 76 E CA 1.109 57.527 56.400 0.030 0.000 0.807 76 E CB 0.081 29.801 29.700 0.034 0.000 0.761 76 E HN 0.132 nan 8.360 nan 0.000 0.454 77 V N 1.617 121.560 119.914 0.049 0.000 2.407 77 V HA -0.255 3.865 4.120 0.000 0.000 0.248 77 V C 2.301 178.445 176.094 0.084 0.000 1.055 77 V CA 1.912 64.263 62.300 0.085 0.000 1.049 77 V CB -0.631 31.228 31.823 0.061 0.000 0.662 77 V HN 0.301 nan 8.190 nan 0.000 0.455 78 A N 0.482 123.314 122.820 0.020 0.000 2.016 78 A HA -0.097 4.223 4.320 0.000 0.000 0.217 78 A C 2.464 180.064 177.584 0.026 0.000 1.162 78 A CA 1.450 53.489 52.037 0.002 0.000 0.662 78 A CB -0.505 18.457 19.000 -0.062 0.000 0.812 78 A HN 0.658 nan 8.150 nan 0.000 0.450 79 S N 0.958 116.674 115.700 0.027 0.000 2.447 79 S HA -0.166 4.304 4.470 0.000 0.000 0.233 79 S C 1.752 176.375 174.600 0.039 0.000 1.006 79 S CA 0.916 59.130 58.200 0.025 0.000 0.957 79 S CB -0.471 62.741 63.200 0.019 0.000 0.773 79 S HN 0.744 nan 8.310 nan 0.000 0.507 80 R N 1.579 122.116 120.500 0.062 0.000 2.313 80 R HA 0.342 4.682 4.340 0.000 0.000 0.199 80 R C 0.873 177.216 176.300 0.073 0.000 0.958 80 R CA 0.159 56.298 56.100 0.065 0.000 1.047 80 R CB -0.814 29.531 30.300 0.075 0.000 0.955 80 R HN 0.671 nan 8.270 nan 0.000 0.481 81 I N 0.000 120.619 120.570 0.081 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.351 61.300 0.085 0.000 0.000 81 I CB 0.000 38.090 38.000 0.150 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000