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 3mhs_1_C DATA FIRST_RESID 3 DATA SEQUENCE EETITIDSIS NGILNNLLTT LIQDIVARET TQQQLLKTRY PDLRSYYFDP DATA SEQUENCE NGSLDINGLQ KQQESSQYIH CENCGRDVSA NRLAAHLQRC LSR 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.600 176.600 -0.001 0.000 1.382 3 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 3 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 4 E N 0.779 120.979 120.200 -0.001 0.000 2.373 4 E HA 0.409 4.759 4.350 -0.000 0.000 0.267 4 E C 0.299 176.899 176.600 -0.001 0.000 1.032 4 E CA 0.209 56.609 56.400 -0.001 0.000 0.889 4 E CB 0.892 30.592 29.700 -0.001 0.000 0.984 4 E HN 0.449 nan 8.360 nan 0.000 0.425 5 T N 4.484 119.038 114.554 -0.001 0.000 2.940 5 T HA 0.250 4.600 4.350 -0.000 0.000 0.309 5 T C 0.424 175.123 174.700 -0.001 0.000 1.056 5 T CA 0.072 62.172 62.100 -0.001 0.000 1.137 5 T CB -0.194 68.674 68.868 -0.001 0.000 0.976 5 T HN 0.468 nan 8.240 nan 0.000 0.547 6 I N 0.746 121.316 120.570 -0.001 0.000 2.354 6 I HA 0.742 4.911 4.170 -0.000 0.000 0.292 6 I C 0.102 176.219 176.117 -0.001 0.000 0.989 6 I CA -0.605 60.694 61.300 -0.001 0.000 1.188 6 I CB 1.728 39.728 38.000 -0.001 0.000 1.342 6 I HN 0.653 nan 8.210 nan 0.000 0.457 7 T N 2.800 117.354 114.554 -0.001 0.000 2.896 7 T HA 0.474 4.824 4.350 -0.000 0.000 0.297 7 T C 1.125 175.825 174.700 -0.001 0.000 1.108 7 T CA -0.857 61.243 62.100 -0.001 0.000 1.004 7 T CB 1.635 70.502 68.868 -0.001 0.000 1.159 7 T HN 0.497 nan 8.240 nan 0.000 0.499 8 I N 0.981 121.551 120.570 -0.001 0.000 2.145 8 I HA -0.217 3.953 4.170 -0.000 0.000 0.244 8 I C 1.965 178.082 176.117 -0.001 0.000 1.075 8 I CA 1.849 63.149 61.300 -0.001 0.000 1.332 8 I CB -1.201 36.798 38.000 -0.001 0.000 1.033 8 I HN 0.729 nan 8.210 nan 0.000 0.410 9 D N 0.769 121.169 120.400 -0.001 0.000 2.123 9 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 9 D C 2.413 178.712 176.300 -0.001 0.000 0.992 9 D CA 1.906 55.905 54.000 -0.001 0.000 0.833 9 D CB -0.141 40.658 40.800 -0.001 0.000 0.954 9 D HN 0.443 nan 8.370 nan 0.000 0.455 10 S N 0.033 115.733 115.700 -0.001 0.000 2.345 10 S HA -0.096 4.374 4.470 -0.000 0.000 0.220 10 S C 2.237 176.836 174.600 -0.001 0.000 1.031 10 S CA 0.560 58.760 58.200 -0.001 0.000 0.996 10 S CB -0.667 62.533 63.200 -0.001 0.000 0.882 10 S HN 0.248 nan 8.310 nan 0.000 0.445 11 I N 1.800 122.369 120.570 -0.001 0.000 2.286 11 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 11 I C 2.651 178.768 176.117 -0.001 0.000 1.115 11 I CA 1.245 62.544 61.300 -0.001 0.000 1.392 11 I CB -0.466 37.534 38.000 -0.001 0.000 1.065 11 I HN 0.351 nan 8.210 nan 0.000 0.418 12 S N 0.779 116.479 115.700 -0.001 0.000 2.368 12 S HA -0.131 4.338 4.470 -0.000 0.000 0.224 12 S C 1.715 176.315 174.600 -0.001 0.000 1.029 12 S CA 1.091 59.291 58.200 -0.001 0.000 0.988 12 S CB -0.336 62.864 63.200 -0.001 0.000 0.838 12 S HN 0.464 nan 8.310 nan 0.000 0.462 13 N N 1.370 120.070 118.700 -0.001 0.000 2.166 13 N HA -0.067 4.673 4.740 -0.000 0.000 0.186 13 N C 1.878 177.387 175.510 -0.001 0.000 1.019 13 N CA 1.264 54.314 53.050 -0.001 0.000 0.856 13 N CB -0.642 37.844 38.487 -0.001 0.000 0.993 13 N HN 0.498 nan 8.380 nan 0.000 0.426 14 G N 1.110 109.910 108.800 -0.001 0.000 2.403 14 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.216 14 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.216 14 G C 1.709 176.609 174.900 -0.001 0.000 1.154 14 G CA 0.123 45.222 45.100 -0.001 0.000 0.784 14 G HN 0.214 nan 8.290 nan 0.000 0.538 15 I N -0.007 120.563 120.570 -0.001 0.000 2.179 15 I HA -0.108 4.061 4.170 -0.000 0.000 0.242 15 I C 2.552 178.668 176.117 -0.001 0.000 1.088 15 I CA 0.574 61.873 61.300 -0.001 0.000 1.357 15 I CB -0.133 37.866 38.000 -0.001 0.000 1.051 15 I HN 0.170 nan 8.210 nan 0.000 0.409 16 L N 0.911 122.133 121.223 -0.001 0.000 2.046 16 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 16 L C 2.189 179.058 176.870 -0.001 0.000 1.077 16 L CA 1.881 56.720 54.840 -0.001 0.000 0.747 16 L CB -0.989 41.069 42.059 -0.001 0.000 0.896 16 L HN 0.270 nan 8.230 nan 0.000 0.432 17 N N -0.335 118.364 118.700 -0.001 0.000 2.166 17 N HA -0.230 4.510 4.740 -0.000 0.000 0.186 17 N C 1.610 177.120 175.510 -0.001 0.000 1.019 17 N CA 1.619 54.668 53.050 -0.001 0.000 0.856 17 N CB -0.151 38.335 38.487 -0.001 0.000 0.993 17 N HN 0.595 nan 8.380 nan 0.000 0.426 18 N N 0.494 119.193 118.700 -0.001 0.000 2.120 18 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 18 N C 1.950 177.460 175.510 -0.001 0.000 1.024 18 N CA 0.816 53.865 53.050 -0.001 0.000 0.852 18 N CB -0.008 38.478 38.487 -0.001 0.000 1.003 18 N HN 0.230 nan 8.380 nan 0.000 0.424 19 L N 0.968 122.190 121.223 -0.001 0.000 2.027 19 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 19 L C 2.277 179.146 176.870 -0.001 0.000 1.074 19 L CA 0.872 55.711 54.840 -0.001 0.000 0.745 19 L CB -0.349 41.709 42.059 -0.001 0.000 0.898 19 L HN 0.182 nan 8.230 nan 0.000 0.433 20 L N -0.654 120.568 121.223 -0.002 0.000 2.056 20 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 20 L C 2.846 179.715 176.870 -0.002 0.000 1.078 20 L CA 1.814 56.653 54.840 -0.002 0.000 0.749 20 L CB -0.890 41.168 42.059 -0.002 0.000 0.901 20 L HN 0.451 nan 8.230 nan 0.000 0.433 21 T N -4.609 109.944 114.554 -0.002 0.000 2.821 21 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 21 T C 1.801 176.499 174.700 -0.002 0.000 1.046 21 T CA 1.565 63.663 62.100 -0.002 0.000 1.139 21 T CB -0.668 68.199 68.868 -0.002 0.000 0.871 21 T HN 0.191 nan 8.240 nan 0.000 0.454 22 T N 2.441 116.994 114.554 -0.002 0.000 2.684 22 T HA -0.018 4.332 4.350 -0.000 0.000 0.267 22 T C 1.778 176.477 174.700 -0.001 0.000 1.036 22 T CA 1.390 63.489 62.100 -0.001 0.000 1.148 22 T CB -0.600 68.268 68.868 -0.001 0.000 0.863 22 T HN 0.230 nan 8.240 nan 0.000 0.436 23 L N 0.882 122.104 121.223 -0.001 0.000 2.046 23 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 23 L C 2.179 179.048 176.870 -0.002 0.000 1.077 23 L CA 1.461 56.300 54.840 -0.001 0.000 0.747 23 L CB -0.681 41.377 42.059 -0.001 0.000 0.896 23 L HN 0.278 nan 8.230 nan 0.000 0.432 24 I N -0.879 119.690 120.570 -0.002 0.000 2.179 24 I HA -0.353 3.817 4.170 -0.000 0.000 0.242 24 I C 2.519 178.634 176.117 -0.002 0.000 1.088 24 I CA 1.479 62.777 61.300 -0.002 0.000 1.357 24 I CB -0.283 37.715 38.000 -0.003 0.000 1.051 24 I HN 0.399 nan 8.210 nan 0.000 0.409 25 Q N -0.014 119.785 119.800 -0.002 0.000 2.170 25 Q HA -0.259 4.080 4.340 -0.000 0.000 0.203 25 Q C 1.793 177.792 176.000 -0.002 0.000 0.976 25 Q CA 1.777 57.578 55.803 -0.002 0.000 0.858 25 Q CB -0.139 28.598 28.738 -0.002 0.000 0.907 25 Q HN 0.439 nan 8.270 nan 0.000 0.433 26 D N 0.672 121.071 120.400 -0.001 0.000 2.084 26 D HA -0.134 4.505 4.640 -0.000 0.000 0.196 26 D C 1.664 177.963 176.300 -0.001 0.000 0.985 26 D CA 1.095 55.094 54.000 -0.001 0.000 0.826 26 D CB -0.091 40.708 40.800 -0.001 0.000 0.978 26 D HN 0.173 nan 8.370 nan 0.000 0.456 27 I N -0.168 120.402 120.570 -0.001 0.000 2.163 27 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 27 I C 2.501 178.618 176.117 -0.001 0.000 1.085 27 I CA 0.664 61.964 61.300 -0.001 0.000 1.347 27 I CB -0.184 37.816 38.000 -0.001 0.000 1.044 27 I HN -0.019 nan 8.210 nan 0.000 0.408 28 V N 0.916 120.829 119.914 -0.002 0.000 2.358 28 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 28 V C 2.699 178.792 176.094 -0.001 0.000 1.047 28 V CA 1.895 64.194 62.300 -0.002 0.000 1.035 28 V CB -0.997 30.824 31.823 -0.003 0.000 0.658 28 V HN 0.497 nan 8.190 nan 0.000 0.452 29 A N 0.063 122.882 122.820 -0.001 0.000 1.933 29 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 29 A C 2.371 179.954 177.584 -0.000 0.000 1.175 29 A CA 1.885 53.921 52.037 -0.001 0.000 0.628 29 A CB -0.467 18.532 19.000 -0.001 0.000 0.814 29 A HN 0.528 nan 8.150 nan 0.000 0.444 30 R N -0.628 119.872 120.500 0.001 0.000 2.075 30 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 30 R C 2.077 178.379 176.300 0.003 0.000 1.126 30 R CA 1.255 57.357 56.100 0.002 0.000 0.963 30 R CB -0.215 30.087 30.300 0.003 0.000 0.858 30 R HN 0.464 nan 8.270 nan 0.000 0.435 31 E N 0.026 120.228 120.200 0.003 0.000 2.047 31 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 31 E C 2.187 178.789 176.600 0.003 0.000 0.987 31 E CA 2.045 58.447 56.400 0.003 0.000 0.799 31 E CB -0.401 29.299 29.700 0.001 0.000 0.752 31 E HN 0.464 nan 8.360 nan 0.000 0.449 32 T N -0.747 113.807 114.554 0.000 0.000 2.821 32 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 32 T C 2.144 176.843 174.700 -0.001 0.000 1.046 32 T CA 2.087 64.187 62.100 -0.001 0.000 1.139 32 T CB -0.798 68.069 68.868 -0.002 0.000 0.871 32 T HN 0.222 nan 8.240 nan 0.000 0.454 33 T N 0.602 115.155 114.554 -0.001 0.000 2.746 33 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 33 T C 2.149 176.848 174.700 -0.001 0.000 1.039 33 T CA 1.175 63.273 62.100 -0.003 0.000 1.142 33 T CB -0.649 68.217 68.868 -0.003 0.000 0.866 33 T HN 0.468 nan 8.240 nan 0.000 0.444 34 Q N 0.460 120.262 119.800 0.004 0.000 2.084 34 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 34 Q C 2.560 178.568 176.000 0.012 0.000 0.978 34 Q CA 1.708 57.517 55.803 0.010 0.000 0.844 34 Q CB -0.236 28.512 28.738 0.016 0.000 0.898 34 Q HN 0.512 nan 8.270 nan 0.000 0.426 35 Q N 0.855 120.661 119.800 0.010 0.000 2.123 35 Q HA -0.172 4.168 4.340 -0.000 0.000 0.199 35 Q C 1.866 177.869 176.000 0.005 0.000 0.966 35 Q CA 1.510 57.320 55.803 0.011 0.000 0.845 35 Q CB -0.064 28.678 28.738 0.007 0.000 0.907 35 Q HN 0.325 nan 8.270 nan 0.000 0.439 36 Q N -0.612 119.187 119.800 -0.002 0.000 2.061 36 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 36 Q C 1.926 177.914 176.000 -0.019 0.000 0.984 36 Q CA 1.668 57.466 55.803 -0.009 0.000 0.846 36 Q CB -0.232 28.499 28.738 -0.011 0.000 0.902 36 Q HN 0.458 nan 8.270 nan 0.000 0.421 37 L N 0.543 121.753 121.223 -0.022 0.000 2.017 37 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 37 L C 2.121 178.952 176.870 -0.065 0.000 1.073 37 L CA 1.616 56.429 54.840 -0.045 0.000 0.745 37 L CB -0.594 41.444 42.059 -0.035 0.000 0.894 37 L HN 0.311 nan 8.230 nan 0.000 0.432 38 L N -0.750 120.467 121.223 -0.011 0.000 2.046 38 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 38 L C 2.616 179.513 176.870 0.044 0.000 1.077 38 L CA 1.619 56.490 54.840 0.051 0.000 0.747 38 L CB -0.412 41.715 42.059 0.114 0.000 0.896 38 L HN 0.313 nan 8.230 nan 0.000 0.432 39 K N -1.018 119.395 120.400 0.022 0.000 2.148 39 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 39 K C 1.953 178.546 176.600 -0.011 0.000 1.050 39 K CA 1.692 57.991 56.287 0.020 0.000 0.942 39 K CB -0.112 32.394 32.500 0.010 0.000 0.724 39 K HN 0.309 nan 8.250 nan 0.000 0.446 40 T N 0.455 114.981 114.554 -0.047 0.000 2.851 40 T HA -0.078 4.272 4.350 -0.000 0.000 0.262 40 T C 1.818 176.445 174.700 -0.122 0.000 1.043 40 T CA 0.857 62.917 62.100 -0.066 0.000 1.140 40 T CB -0.051 68.778 68.868 -0.065 0.000 0.872 40 T HN 0.216 nan 8.240 nan 0.000 0.446 41 R N -0.064 120.297 120.500 -0.231 0.000 2.092 41 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 41 R C -0.169 175.832 176.300 -0.497 0.000 1.119 41 R CA 1.144 56.958 56.100 -0.477 0.000 0.970 41 R CB 0.079 29.892 30.300 -0.811 0.000 0.864 41 R HN 0.349 nan 8.270 nan 0.000 0.440 42 Y N -0.694 119.599 120.300 -0.012 0.000 2.748 42 Y HA 0.340 4.890 4.550 -0.000 0.000 0.359 42 Y C -1.993 173.897 175.900 -0.018 0.000 1.030 42 Y CA -3.118 54.973 58.100 -0.016 0.000 1.169 42 Y CB 1.459 39.905 38.460 -0.023 0.000 1.127 42 Y HN 0.067 nan 8.280 nan 0.000 0.644 43 P HA -0.147 nan 4.420 nan 0.000 0.217 43 P C 0.588 177.920 177.300 0.053 0.000 1.148 43 P CA 1.684 64.816 63.100 0.054 0.000 0.828 43 P CB 0.487 32.206 31.700 0.033 0.000 0.783 44 D N -1.252 119.186 120.400 0.063 0.000 2.342 44 D HA 0.062 4.702 4.640 -0.000 0.000 0.221 44 D C 0.606 176.915 176.300 0.015 0.000 1.101 44 D CA -0.314 53.706 54.000 0.033 0.000 0.837 44 D CB -0.382 40.434 40.800 0.026 0.000 0.938 44 D HN 0.078 nan 8.370 nan 0.000 0.508 45 L N 2.128 123.371 121.223 0.034 0.000 2.678 45 L HA -0.114 4.226 4.340 -0.000 0.000 0.285 45 L C 0.110 176.947 176.870 -0.055 0.000 1.233 45 L CA 0.747 55.576 54.840 -0.019 0.000 0.920 45 L CB 0.097 42.174 42.059 0.030 0.000 1.176 45 L HN -0.179 nan 8.230 nan 0.000 0.495 46 R N 3.297 123.732 120.500 -0.109 0.000 2.803 46 R HA 0.485 4.825 4.340 -0.000 0.000 0.276 46 R C -0.333 175.855 176.300 -0.187 0.000 0.978 46 R CA -0.863 55.178 56.100 -0.099 0.000 0.939 46 R CB 1.569 31.838 30.300 -0.053 0.000 1.179 46 R HN 0.678 nan 8.270 nan 0.000 0.472 47 S N 1.222 116.844 115.700 -0.130 0.000 2.585 47 S HA 0.203 4.673 4.470 -0.000 0.000 0.273 47 S C -0.398 174.134 174.600 -0.114 0.000 1.339 47 S CA -0.251 57.857 58.200 -0.153 0.000 1.028 47 S CB 0.113 63.284 63.200 -0.050 0.000 0.906 47 S HN 0.211 nan 8.310 nan 0.000 0.528 48 Y N 1.223 121.550 120.300 0.046 0.000 2.610 48 Y HA 0.073 4.623 4.550 -0.000 0.000 0.332 48 Y C 0.412 176.388 175.900 0.127 0.000 1.201 48 Y CA -0.286 57.864 58.100 0.083 0.000 1.465 48 Y CB -0.082 38.418 38.460 0.067 0.000 1.283 48 Y HN 0.552 nan 8.280 nan 0.000 0.563 49 Y N 4.255 124.681 120.300 0.210 0.000 2.620 49 Y HA 0.105 4.655 4.550 -0.000 0.000 0.330 49 Y C -0.635 175.387 175.900 0.204 0.000 1.186 49 Y CA -0.391 57.802 58.100 0.154 0.000 1.467 49 Y CB 0.026 38.538 38.460 0.087 0.000 1.262 49 Y HN 0.501 nan 8.280 nan 0.000 0.550 50 F N 6.603 126.298 119.950 -0.424 0.000 2.426 50 F HA 0.309 4.836 4.527 -0.000 0.000 0.348 50 F C -1.078 174.523 175.800 -0.332 0.000 1.124 50 F CA -1.095 56.763 58.000 -0.237 0.000 1.008 50 F CB 0.798 39.700 39.000 -0.164 0.000 1.139 50 F HN 0.460 nan 8.300 nan 0.000 0.452 51 D N 8.593 128.525 120.400 -0.780 0.000 2.392 51 D HA 0.369 5.009 4.640 -0.000 0.000 0.228 51 D C -1.770 173.978 176.300 -0.919 0.000 1.074 51 D CA -2.550 51.127 54.000 -0.539 0.000 0.838 51 D CB 1.940 42.685 40.800 -0.091 0.000 1.067 51 D HN 0.252 nan 8.370 nan 0.000 0.511 52 P HA -0.108 nan 4.420 nan 0.000 0.219 52 P C 0.629 177.809 177.300 -0.201 0.000 1.146 52 P CA 0.717 63.600 63.100 -0.363 0.000 0.808 52 P CB 0.432 32.082 31.700 -0.084 0.000 0.779 53 N N -0.727 117.875 118.700 -0.162 0.000 2.467 53 N HA 0.010 4.750 4.740 -0.000 0.000 0.184 53 N C 1.416 176.875 175.510 -0.085 0.000 1.106 53 N CA 1.218 54.216 53.050 -0.087 0.000 0.892 53 N CB -0.424 38.032 38.487 -0.052 0.000 0.969 53 N HN 0.198 nan 8.380 nan 0.000 0.454 54 G N 0.034 108.754 108.800 -0.134 0.000 2.160 54 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.251 54 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.251 54 G C 0.889 175.756 174.900 -0.055 0.000 1.008 54 G CA 0.783 45.828 45.100 -0.091 0.000 0.724 54 G HN 0.382 nan 8.290 nan 0.000 0.514 55 S N -1.113 114.556 115.700 -0.052 0.000 2.545 55 S HA 0.391 4.861 4.470 -0.000 0.000 0.232 55 S C 1.077 175.658 174.600 -0.030 0.000 1.070 55 S CA 0.093 58.273 58.200 -0.034 0.000 0.923 55 S CB 0.244 63.426 63.200 -0.031 0.000 0.806 55 S HN 0.422 nan 8.310 nan 0.000 0.506 56 L N 3.181 124.392 121.223 -0.020 0.000 2.357 56 L HA 0.398 4.738 4.340 -0.000 0.000 0.273 56 L C 0.117 176.996 176.870 0.015 0.000 1.080 56 L CA -0.943 53.876 54.840 -0.034 0.000 0.803 56 L CB 0.690 42.686 42.059 -0.104 0.000 1.174 56 L HN 0.251 nan 8.230 nan 0.000 0.443 57 D N 1.863 122.256 120.400 -0.012 0.000 2.414 57 D HA 0.027 4.667 4.640 -0.000 0.000 0.259 57 D C 1.156 177.509 176.300 0.089 0.000 1.269 57 D CA -0.354 53.660 54.000 0.024 0.000 1.028 57 D CB 0.622 41.419 40.800 -0.005 0.000 1.093 57 D HN 0.564 nan 8.370 nan 0.000 0.545 58 I N -3.295 117.332 120.570 0.095 0.000 2.916 58 I HA -0.053 4.117 4.170 -0.000 0.000 0.267 58 I C 0.427 176.681 176.117 0.228 0.000 1.263 58 I CA 0.791 62.203 61.300 0.186 0.000 1.471 58 I CB -0.811 37.232 38.000 0.072 0.000 1.089 58 I HN 0.148 nan 8.210 nan 0.000 0.468 59 N N 1.089 119.851 118.700 0.105 0.000 2.203 59 N HA 0.281 5.021 4.740 -0.000 0.000 0.207 59 N C 0.994 176.453 175.510 -0.086 0.000 1.130 59 N CA 0.517 53.596 53.050 0.048 0.000 0.861 59 N CB 0.966 39.464 38.487 0.018 0.000 1.005 59 N HN 0.523 nan 8.380 nan 0.000 0.507 60 G N 0.881 109.547 108.800 -0.223 0.000 2.160 60 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.251 60 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.251 60 G C -0.227 174.437 174.900 -0.393 0.000 1.008 60 G CA 0.093 44.775 45.100 -0.697 0.000 0.724 60 G HN 0.196 nan 8.290 nan 0.000 0.514 61 L N -0.519 120.582 121.223 -0.203 0.000 2.334 61 L HA 0.571 4.911 4.340 -0.000 0.000 0.272 61 L C 0.916 177.727 176.870 -0.098 0.000 1.020 61 L CA -1.212 53.549 54.840 -0.132 0.000 0.812 61 L CB 1.319 43.328 42.059 -0.083 0.000 1.264 61 L HN 0.214 nan 8.230 nan 0.000 0.439 62 Q N 0.644 120.398 119.800 -0.078 0.000 2.318 62 Q HA 0.232 4.572 4.340 -0.000 0.000 0.222 62 Q C -0.520 175.456 176.000 -0.041 0.000 1.003 62 Q CA -0.725 55.044 55.803 -0.055 0.000 0.936 62 Q CB 0.884 29.594 28.738 -0.047 0.000 1.204 62 Q HN 0.316 nan 8.270 nan 0.000 0.524 63 K N 1.454 121.836 120.400 -0.031 0.000 2.447 63 K HA -0.067 4.253 4.320 -0.000 0.000 0.281 63 K C -0.243 176.344 176.600 -0.022 0.000 1.031 63 K CA 0.122 56.394 56.287 -0.024 0.000 1.019 63 K CB 0.558 33.047 32.500 -0.019 0.000 0.918 63 K HN 0.428 nan 8.250 nan 0.000 0.476 64 Q N 2.574 122.361 119.800 -0.022 0.000 2.417 64 Q HA -0.051 4.289 4.340 -0.000 0.000 0.241 64 Q C -0.700 175.293 176.000 -0.013 0.000 1.008 64 Q CA -0.049 55.743 55.803 -0.019 0.000 0.901 64 Q CB 0.855 29.580 28.738 -0.021 0.000 1.259 64 Q HN 0.578 nan 8.270 nan 0.000 0.489 65 Q N 2.267 122.062 119.800 -0.009 0.000 2.324 65 Q HA 0.041 4.381 4.340 -0.000 0.000 0.257 65 Q C -1.335 174.666 176.000 0.002 0.000 1.080 65 Q CA 0.043 55.844 55.803 -0.003 0.000 0.907 65 Q CB 0.568 29.306 28.738 0.000 0.000 1.274 65 Q HN 0.294 nan 8.270 nan 0.000 0.434 66 E N 1.193 121.393 120.200 0.001 0.000 2.179 66 E HA 0.245 4.595 4.350 -0.000 0.000 0.275 66 E C -0.905 175.700 176.600 0.007 0.000 0.945 66 E CA -0.494 55.909 56.400 0.006 0.000 0.792 66 E CB 1.328 31.029 29.700 0.003 0.000 1.125 66 E HN 0.512 nan 8.360 nan 0.000 0.397 67 S N 1.793 117.500 115.700 0.012 0.000 3.149 67 S HA 0.054 4.524 4.470 -0.000 0.000 0.228 67 S C 1.086 175.704 174.600 0.030 0.000 1.393 67 S CA 0.010 58.221 58.200 0.019 0.000 1.224 67 S CB -0.093 63.118 63.200 0.018 0.000 1.112 67 S HN 0.390 nan 8.310 nan 0.000 0.502 68 S N 1.052 116.769 115.700 0.029 0.000 2.470 68 S HA 0.044 4.514 4.470 -0.000 0.000 0.225 68 S C 0.659 175.305 174.600 0.076 0.000 1.006 68 S CA -0.021 58.206 58.200 0.045 0.000 0.934 68 S CB -0.073 63.145 63.200 0.030 0.000 0.778 68 S HN 0.687 nan 8.310 nan 0.000 0.517 69 Q N 0.435 120.266 119.800 0.052 0.000 2.260 69 Q HA 0.500 4.840 4.340 -0.000 0.000 0.242 69 Q C -0.912 175.146 176.000 0.097 0.000 0.932 69 Q CA -0.782 55.040 55.803 0.032 0.000 0.891 69 Q CB 1.011 29.729 28.738 -0.034 0.000 1.222 69 Q HN 0.675 nan 8.270 nan 0.000 0.453 70 Y N -1.391 118.905 120.300 -0.006 0.000 2.605 70 Y HA 0.754 5.303 4.550 -0.000 0.000 0.343 70 Y C -1.287 174.613 175.900 0.000 0.000 1.036 70 Y CA -1.498 56.597 58.100 -0.009 0.000 1.065 70 Y CB 1.234 39.688 38.460 -0.010 0.000 1.288 70 Y HN 0.335 nan 8.280 nan 0.000 0.481 71 I N 2.442 123.080 120.570 0.113 0.000 2.545 71 I HA 0.176 4.346 4.170 -0.000 0.000 0.292 71 I C -0.688 175.537 176.117 0.180 0.000 1.040 71 I CA -0.728 60.604 61.300 0.053 0.000 1.068 71 I CB 1.689 39.699 38.000 0.017 0.000 1.251 71 I HN 0.874 nan 8.210 nan 0.000 0.424 72 H N 5.324 124.452 119.070 0.097 0.000 2.864 72 H HA 0.104 4.660 4.556 -0.000 0.000 0.281 72 H C -0.506 174.847 175.328 0.041 0.000 1.093 72 H CA -0.089 56.013 56.048 0.091 0.000 1.453 72 H CB 1.082 30.901 29.762 0.095 0.000 1.462 72 H HN 0.704 nan 8.280 nan 0.000 0.480 73 C N 5.970 125.087 119.300 -0.304 0.000 2.555 73 C HA 0.029 4.489 4.460 -0.000 0.000 0.385 73 C C 1.785 176.672 174.990 -0.172 0.000 1.296 73 C CA -0.496 58.431 59.018 -0.152 0.000 1.757 73 C CB -0.806 26.882 27.740 -0.087 0.000 2.445 73 C HN 0.914 nan 8.230 nan 0.000 0.571 74 E N 3.148 123.343 120.200 -0.009 0.000 2.268 74 E HA -0.124 4.225 4.350 -0.000 0.000 0.195 74 E C 1.808 178.424 176.600 0.026 0.000 0.995 74 E CA 1.350 57.779 56.400 0.049 0.000 0.836 74 E CB -0.085 29.658 29.700 0.073 0.000 0.763 74 E HN 0.881 nan 8.360 nan 0.000 0.491 75 N N -1.385 117.327 118.700 0.020 0.000 2.300 75 N HA -0.080 4.660 4.740 -0.000 0.000 0.179 75 N C 1.317 176.840 175.510 0.021 0.000 1.016 75 N CA 1.399 54.464 53.050 0.025 0.000 0.876 75 N CB 0.154 38.657 38.487 0.026 0.000 0.979 75 N HN 0.377 nan 8.380 nan 0.000 0.432 76 C N -3.874 115.436 119.300 0.016 0.000 3.724 76 C HA 0.680 5.140 4.460 -0.000 0.000 0.327 76 C C 1.473 176.443 174.990 -0.034 0.000 1.490 76 C CA 0.162 59.189 59.018 0.015 0.000 1.825 76 C CB -0.001 27.784 27.740 0.074 0.000 2.613 76 C HN 0.366 nan 8.230 nan 0.000 0.692 77 G N 1.469 110.189 108.800 -0.133 0.000 2.148 77 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.254 77 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.254 77 G C 0.034 174.768 174.900 -0.276 0.000 0.981 77 G CA 0.316 45.292 45.100 -0.207 0.000 0.670 77 G HN 0.761 nan 8.290 nan 0.000 0.528 78 R N 0.318 120.655 120.500 -0.272 0.000 2.457 78 R HA 0.436 4.776 4.340 -0.000 0.000 0.284 78 R C -0.726 175.430 176.300 -0.239 0.000 1.024 78 R CA -0.816 55.167 56.100 -0.195 0.000 1.025 78 R CB 0.603 30.801 30.300 -0.169 0.000 1.063 78 R HN 0.110 nan 8.270 nan 0.000 0.493 79 D N 1.344 121.679 120.400 -0.108 0.000 2.304 79 D HA 0.218 4.858 4.640 -0.000 0.000 0.250 79 D C -0.649 175.584 176.300 -0.111 0.000 1.107 79 D CA 0.043 54.019 54.000 -0.040 0.000 0.885 79 D CB 1.554 42.268 40.800 -0.143 0.000 1.192 79 D HN 0.011 nan 8.370 nan 0.000 0.436 80 V N 1.659 121.535 119.914 -0.064 0.000 2.709 80 V HA 0.211 4.331 4.120 -0.000 0.000 0.308 80 V C 0.107 176.213 176.094 0.021 0.000 1.062 80 V CA -0.916 61.315 62.300 -0.115 0.000 0.901 80 V CB 2.153 33.803 31.823 -0.289 0.000 1.003 80 V HN 0.478 nan 8.190 nan 0.000 0.425 81 S N 2.832 118.544 115.700 0.019 0.000 2.546 81 S HA 0.199 4.669 4.470 -0.000 0.000 0.290 81 S C 1.452 176.078 174.600 0.042 0.000 1.290 81 S CA 0.248 58.481 58.200 0.055 0.000 1.069 81 S CB 1.287 64.507 63.200 0.033 0.000 0.846 81 S HN 1.054 nan 8.310 nan 0.000 0.495 82 A N 3.794 126.643 122.820 0.047 0.000 1.940 82 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 82 A C 1.857 179.453 177.584 0.019 0.000 1.176 82 A CA 1.733 53.783 52.037 0.021 0.000 0.631 82 A CB -0.639 18.361 19.000 -0.000 0.000 0.814 82 A HN 0.887 nan 8.150 nan 0.000 0.446 83 N N -1.343 117.369 118.700 0.020 0.000 2.515 83 N HA -0.050 4.689 4.740 -0.000 0.000 0.191 83 N C 0.782 176.305 175.510 0.023 0.000 1.182 83 N CA 0.429 53.489 53.050 0.017 0.000 0.879 83 N CB -0.106 38.389 38.487 0.013 0.000 0.984 83 N HN 0.295 nan 8.380 nan 0.000 0.453 84 R N -0.065 120.453 120.500 0.030 0.000 2.600 84 R HA 0.228 4.568 4.340 -0.000 0.000 0.392 84 R C 1.286 177.625 176.300 0.064 0.000 1.032 84 R CA -0.296 55.828 56.100 0.040 0.000 1.139 84 R CB -0.225 30.098 30.300 0.038 0.000 1.400 84 R HN 0.219 nan 8.270 nan 0.000 0.566 85 L N 0.603 121.860 121.223 0.056 0.000 2.046 85 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 85 L C 1.835 178.762 176.870 0.095 0.000 1.077 85 L CA 1.884 56.773 54.840 0.083 0.000 0.747 85 L CB -0.311 41.780 42.059 0.053 0.000 0.896 85 L HN 0.134 nan 8.230 nan 0.000 0.432 86 A N -0.140 122.714 122.820 0.056 0.000 1.902 86 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 86 A C 2.466 180.071 177.584 0.036 0.000 1.181 86 A CA 1.708 53.769 52.037 0.038 0.000 0.623 86 A CB -0.709 18.304 19.000 0.023 0.000 0.818 86 A HN 0.554 nan 8.150 nan 0.000 0.443 87 A N -0.840 122.007 122.820 0.045 0.000 1.877 87 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 87 A C 2.040 179.649 177.584 0.043 0.000 1.186 87 A CA 2.170 54.230 52.037 0.037 0.000 0.620 87 A CB -0.929 18.096 19.000 0.042 0.000 0.822 87 A HN 0.774 nan 8.150 nan 0.000 0.443 88 H N 0.018 119.086 119.070 -0.002 0.000 2.321 88 H HA -0.026 4.530 4.556 -0.000 0.000 0.300 88 H C 1.707 177.030 175.328 -0.008 0.000 1.087 88 H CA 1.985 58.029 56.048 -0.006 0.000 1.319 88 H CB -0.316 29.443 29.762 -0.006 0.000 1.379 88 H HN 0.357 nan 8.280 nan 0.000 0.501 89 L N 0.116 121.296 121.223 -0.071 0.000 2.131 89 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 89 L C 2.512 179.304 176.870 -0.130 0.000 1.092 89 L CA 1.295 56.067 54.840 -0.113 0.000 0.759 89 L CB -0.456 41.599 42.059 -0.007 0.000 0.903 89 L HN 0.466 nan 8.230 nan 0.000 0.435 90 Q N 0.072 119.818 119.800 -0.090 0.000 2.170 90 Q HA -0.171 4.169 4.340 -0.000 0.000 0.203 90 Q C 2.067 178.009 176.000 -0.097 0.000 0.976 90 Q CA 1.216 56.976 55.803 -0.071 0.000 0.858 90 Q CB -0.042 28.672 28.738 -0.041 0.000 0.907 90 Q HN 0.567 nan 8.270 nan 0.000 0.433 91 R N -1.027 119.383 120.500 -0.150 0.000 2.280 91 R HA 0.085 4.425 4.340 -0.000 0.000 0.195 91 R C 1.945 178.119 176.300 -0.211 0.000 0.935 91 R CA 0.268 56.278 56.100 -0.150 0.000 1.033 91 R CB 0.129 30.352 30.300 -0.127 0.000 0.964 91 R HN 0.176 nan 8.270 nan 0.000 0.489 92 C N -0.229 118.882 119.300 -0.316 0.000 2.563 92 C HA 0.286 4.746 4.460 -0.000 0.000 0.346 92 C C 1.937 176.840 174.990 -0.145 0.000 1.334 92 C CA -0.164 58.673 59.018 -0.301 0.000 1.938 92 C CB -0.309 27.091 27.740 -0.566 0.000 2.445 92 C HN 0.399 nan 8.230 nan 0.000 0.541 93 L N 2.284 123.435 121.223 -0.120 0.000 2.478 93 L HA 0.087 4.427 4.340 -0.000 0.000 0.223 93 L C 1.476 178.317 176.870 -0.048 0.000 1.140 93 L CA 0.405 55.208 54.840 -0.063 0.000 0.842 93 L CB -0.506 41.525 42.059 -0.046 0.000 0.953 93 L HN 0.456 nan 8.230 nan 0.000 0.452 94 S N 0.300 115.965 115.700 -0.057 0.000 2.617 94 S HA 0.550 5.020 4.470 -0.000 0.000 0.259 94 S C 0.091 174.672 174.600 -0.033 0.000 1.301 94 S CA -0.646 57.529 58.200 -0.041 0.000 0.984 94 S CB 1.885 65.059 63.200 -0.044 0.000 0.954 94 S HN 0.381 nan 8.310 nan 0.000 0.572 95 R N 0.000 120.486 120.500 -0.024 0.000 2.786 95 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 95 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 95 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 95 R HN 0.000 nan 8.270 nan 0.000 0.535