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 2mta_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.260 176.300 -0.067 0.000 2.045 1 D CA 0.000 53.969 54.000 -0.051 0.000 0.868 1 D CB 0.000 40.755 40.800 -0.076 0.000 0.688 2 K N -0.184 120.150 120.400 -0.110 0.000 2.374 2 K HA 0.669 4.990 4.320 0.002 0.000 0.202 2 K C -0.345 176.080 176.600 -0.292 0.000 1.040 2 K CA -0.200 56.011 56.287 -0.127 0.000 1.085 2 K CB 1.446 33.917 32.500 -0.049 0.000 0.873 2 K HN 0.257 nan 8.250 nan 0.000 0.539 3 A N 1.399 123.993 122.820 -0.377 0.000 2.455 3 A HA 0.420 4.741 4.320 0.002 0.000 0.300 3 A C -0.485 176.884 177.584 -0.358 0.000 1.040 3 A CA -0.687 51.018 52.037 -0.554 0.000 0.697 3 A CB 1.247 19.708 19.000 -0.897 0.000 1.265 3 A HN 0.091 nan 8.150 nan 0.000 0.407 4 T N -0.402 113.974 114.554 -0.296 0.000 2.867 4 T HA 0.634 4.986 4.350 0.002 0.000 0.282 4 T C -0.450 174.123 174.700 -0.212 0.000 1.000 4 T CA -0.373 61.607 62.100 -0.200 0.000 1.042 4 T CB 0.359 69.142 68.868 -0.142 0.000 0.973 4 T HN 0.369 nan 8.240 nan 0.000 0.465 5 I N 5.668 126.143 120.570 -0.159 0.000 2.291 5 I HA 0.308 4.480 4.170 0.002 0.000 0.292 5 I C -1.492 174.547 176.117 -0.130 0.000 1.064 5 I CA -2.217 58.995 61.300 -0.147 0.000 1.269 5 I CB 0.993 38.958 38.000 -0.058 0.000 1.418 5 I HN 0.544 nan 8.210 nan 0.000 0.485 6 P HA -0.074 nan 4.420 nan 0.000 0.215 6 P C 0.154 177.383 177.300 -0.118 0.000 1.157 6 P CA 0.912 63.930 63.100 -0.137 0.000 0.863 6 P CB 0.334 31.942 31.700 -0.154 0.000 0.787 7 S N -1.113 114.524 115.700 -0.105 0.000 2.557 7 S HA 0.203 4.675 4.470 0.002 0.000 0.291 7 S C 0.290 174.930 174.600 0.067 0.000 1.116 7 S CA -0.615 57.564 58.200 -0.035 0.000 0.992 7 S CB 0.908 64.073 63.200 -0.057 0.000 1.028 7 S HN -0.052 nan 8.310 nan 0.000 0.484 8 E N 1.836 122.095 120.200 0.100 0.000 2.479 8 E HA 0.121 4.472 4.350 0.002 0.000 0.193 8 E C -0.016 176.711 176.600 0.211 0.000 1.049 8 E CA -0.034 56.471 56.400 0.175 0.000 0.870 8 E CB 0.693 30.444 29.700 0.085 0.000 0.944 8 E HN 0.395 nan 8.360 nan 0.000 0.492 9 S N 1.684 117.507 115.700 0.206 0.000 2.532 9 S HA 0.369 4.840 4.470 0.002 0.000 0.301 9 S C -2.599 172.179 174.600 0.296 0.000 1.083 9 S CA -1.982 56.328 58.200 0.182 0.000 1.025 9 S CB 1.268 64.542 63.200 0.124 0.000 1.056 9 S HN -0.155 nan 8.310 nan 0.000 0.494 10 P HA 0.237 nan 4.420 nan 0.000 0.271 10 P C -0.812 176.638 177.300 0.249 0.000 1.216 10 P CA -0.179 63.062 63.100 0.236 0.000 0.776 10 P CB 0.105 31.860 31.700 0.092 0.000 0.881 11 F N 0.645 120.654 119.950 0.099 0.000 2.631 11 F HA 0.840 5.368 4.527 0.002 0.000 0.350 11 F C -0.378 175.461 175.800 0.066 0.000 1.080 11 F CA -1.729 56.310 58.000 0.065 0.000 1.026 11 F CB 0.291 39.322 39.000 0.052 0.000 1.347 11 F HN 0.388 nan 8.300 nan 0.000 0.501 12 A N 0.359 123.288 122.820 0.183 0.000 2.286 12 A HA 0.662 4.984 4.320 0.002 0.000 0.286 12 A C 1.102 178.678 177.584 -0.012 0.000 1.097 12 A CA -0.219 51.841 52.037 0.039 0.000 0.821 12 A CB 0.360 19.411 19.000 0.086 0.000 1.076 12 A HN 1.359 nan 8.150 nan 0.000 0.490 13 A N 1.375 124.169 122.820 -0.044 0.000 1.883 13 A HA 0.141 4.462 4.320 0.002 0.000 0.217 13 A C 2.040 179.651 177.584 0.044 0.000 1.186 13 A CA 2.101 54.119 52.037 -0.032 0.000 0.624 13 A CB -1.030 17.963 19.000 -0.011 0.000 0.822 13 A HN 1.840 nan 8.150 nan 0.000 0.444 14 A N -0.596 122.258 122.820 0.057 0.000 2.247 14 A HA 0.094 4.416 4.320 0.002 0.000 0.205 14 A C 1.164 178.805 177.584 0.096 0.000 1.261 14 A CA 0.854 52.931 52.037 0.066 0.000 0.853 14 A CB -0.495 18.535 19.000 0.050 0.000 0.793 14 A HN 0.648 nan 8.150 nan 0.000 0.487 15 E N -0.896 119.400 120.200 0.159 0.000 2.583 15 E HA 0.162 4.513 4.350 0.002 0.000 0.213 15 E C -0.662 176.084 176.600 0.243 0.000 0.989 15 E CA -0.243 56.270 56.400 0.189 0.000 0.991 15 E CB 0.805 30.653 29.700 0.247 0.000 1.040 15 E HN 0.276 nan 8.360 nan 0.000 0.481 16 V N 2.343 122.404 119.914 0.244 0.000 2.555 16 V HA 0.188 4.310 4.120 0.002 0.000 0.286 16 V C 0.611 176.775 176.094 0.116 0.000 1.044 16 V CA -0.228 62.212 62.300 0.234 0.000 1.026 16 V CB 0.907 32.835 31.823 0.174 0.000 0.981 16 V HN 0.261 nan 8.190 nan 0.000 0.480 17 A N 4.436 127.310 122.820 0.090 0.000 2.583 17 A HA 0.029 4.350 4.320 0.002 0.000 0.231 17 A C 0.204 177.809 177.584 0.035 0.000 1.065 17 A CA -0.201 51.862 52.037 0.043 0.000 0.760 17 A CB -0.271 18.742 19.000 0.021 0.000 1.001 17 A HN 0.944 nan 8.150 nan 0.000 0.509 18 D N 1.045 121.459 120.400 0.023 0.000 2.426 18 D HA 0.396 5.037 4.640 0.002 0.000 0.261 18 D C 1.125 177.433 176.300 0.014 0.000 1.245 18 D CA 1.729 55.739 54.000 0.018 0.000 0.917 18 D CB -0.002 40.806 40.800 0.012 0.000 1.123 18 D HN 1.159 nan 8.370 nan 0.000 0.508 19 G N 1.782 110.590 108.800 0.014 0.000 2.272 19 G HA2 -0.074 3.887 3.960 0.002 0.000 0.280 19 G HA3 -0.074 3.887 3.960 0.002 0.000 0.280 19 G C 0.413 175.316 174.900 0.006 0.000 1.067 19 G CA -0.042 45.063 45.100 0.009 0.000 0.902 19 G HN 0.787 nan 8.290 nan 0.000 0.500 20 A N -0.557 122.269 122.820 0.009 0.000 2.287 20 A HA 0.765 5.087 4.320 0.002 0.000 0.273 20 A C 0.792 178.368 177.584 -0.013 0.000 1.091 20 A CA -0.538 51.501 52.037 0.004 0.000 0.817 20 A CB 0.553 19.564 19.000 0.020 0.000 1.069 20 A HN 0.798 nan 8.150 nan 0.000 0.492 21 I N 1.547 122.100 120.570 -0.029 0.000 2.421 21 I HA 0.190 4.362 4.170 0.002 0.000 0.291 21 I C -0.793 175.262 176.117 -0.103 0.000 1.089 21 I CA 0.223 61.489 61.300 -0.057 0.000 1.354 21 I CB 0.270 38.236 38.000 -0.056 0.000 1.413 21 I HN 0.173 nan 8.210 nan 0.000 0.513 22 V N 7.616 127.471 119.914 -0.099 0.000 2.588 22 V HA 0.374 4.495 4.120 0.002 0.000 0.304 22 V C -0.149 175.863 176.094 -0.137 0.000 1.042 22 V CA -0.682 61.547 62.300 -0.119 0.000 0.877 22 V CB 2.462 34.259 31.823 -0.044 0.000 0.996 22 V HN 0.313 nan 8.190 nan 0.000 0.425 23 V N 3.879 123.661 119.914 -0.219 0.000 2.384 23 V HA 0.434 4.556 4.120 0.002 0.000 0.287 23 V C -0.361 175.767 176.094 0.057 0.000 1.020 23 V CA -0.668 61.562 62.300 -0.116 0.000 0.850 23 V CB 1.634 33.264 31.823 -0.322 0.000 0.987 23 V HN 0.819 nan 8.190 nan 0.000 0.436 24 D N 4.521 124.984 120.400 0.105 0.000 2.264 24 D HA 0.521 5.163 4.640 0.002 0.000 0.249 24 D C -0.380 176.027 176.300 0.179 0.000 1.070 24 D CA -0.028 54.048 54.000 0.127 0.000 0.912 24 D CB 2.541 43.387 40.800 0.078 0.000 1.193 24 D HN 0.329 nan 8.370 nan 0.000 0.427 25 I N 1.332 121.998 120.570 0.160 0.000 2.389 25 I HA 0.557 4.728 4.170 0.002 0.000 0.288 25 I C -0.148 175.987 176.117 0.030 0.000 0.999 25 I CA -0.408 60.939 61.300 0.079 0.000 1.129 25 I CB 1.636 39.684 38.000 0.080 0.000 1.288 25 I HN 0.312 nan 8.210 nan 0.000 0.444 26 A N 4.958 127.763 122.820 -0.026 0.000 2.612 26 A HA 0.634 4.955 4.320 0.002 0.000 0.293 26 A C -0.566 176.999 177.584 -0.031 0.000 1.075 26 A CA -0.694 51.344 52.037 0.002 0.000 0.680 26 A CB 1.336 20.354 19.000 0.030 0.000 1.279 26 A HN 0.546 nan 8.150 nan 0.000 0.411 27 K N 1.502 121.902 120.400 0.000 0.000 3.278 27 K HA -0.163 4.158 4.320 0.002 0.000 0.270 27 K C 0.215 176.797 176.600 -0.029 0.000 0.955 27 K CA 1.042 57.328 56.287 -0.002 0.000 0.723 27 K CB -1.369 31.132 32.500 0.001 0.000 1.382 27 K HN 1.360 nan 8.250 nan 0.000 0.461 28 M N -2.365 117.202 119.600 -0.056 0.000 2.503 28 M HA -0.295 4.186 4.480 0.002 0.000 0.199 28 M C 0.366 176.547 176.300 -0.199 0.000 0.466 28 M CA 1.930 57.160 55.300 -0.117 0.000 0.510 28 M CB -2.041 30.588 32.600 0.048 0.000 1.858 28 M HN 0.617 nan 8.290 nan 0.000 0.799 29 K N -2.087 118.158 120.400 -0.259 0.000 2.555 29 K HA 0.598 4.920 4.320 0.002 0.000 0.279 29 K C -1.204 175.239 176.600 -0.261 0.000 0.986 29 K CA -0.994 55.139 56.287 -0.255 0.000 0.880 29 K CB 1.215 33.680 32.500 -0.059 0.000 1.474 29 K HN -0.108 nan 8.250 nan 0.000 0.433 30 Y N 2.098 122.415 120.300 0.028 0.000 2.585 30 Y HA 0.107 4.658 4.550 0.002 0.000 0.354 30 Y C 0.980 176.939 175.900 0.098 0.000 1.024 30 Y CA -0.348 57.827 58.100 0.125 0.000 1.321 30 Y CB 0.767 39.355 38.460 0.214 0.000 1.151 30 Y HN 0.628 nan 8.280 nan 0.000 0.525 31 E N 1.409 121.736 120.200 0.212 0.000 2.401 31 E HA -0.071 4.281 4.350 0.002 0.000 0.199 31 E C -0.031 176.645 176.600 0.128 0.000 1.023 31 E CA 0.772 57.250 56.400 0.131 0.000 0.859 31 E CB 0.128 29.883 29.700 0.090 0.000 0.780 31 E HN 0.464 nan 8.360 nan 0.000 0.523 32 T N 2.355 117.004 114.554 0.158 0.000 3.141 32 T HA 0.165 4.516 4.350 0.002 0.000 0.377 32 T C -1.962 172.824 174.700 0.143 0.000 1.258 32 T CA -1.121 61.048 62.100 0.114 0.000 1.263 32 T CB 1.882 70.795 68.868 0.075 0.000 1.066 32 T HN -0.011 nan 8.240 nan 0.000 0.546 33 P HA 0.081 nan 4.420 nan 0.000 0.241 33 P C 0.167 177.501 177.300 0.058 0.000 1.191 33 P CA 0.582 63.743 63.100 0.102 0.000 0.771 33 P CB 0.745 32.495 31.700 0.082 0.000 0.929 34 E N 0.242 120.490 120.200 0.080 0.000 3.117 34 E HA 0.260 4.611 4.350 0.002 0.000 0.262 34 E C -0.978 175.691 176.600 0.116 0.000 1.202 34 E CA -0.452 55.991 56.400 0.071 0.000 0.853 34 E CB 0.370 30.125 29.700 0.092 0.000 1.426 34 E HN 0.061 nan 8.360 nan 0.000 0.387 35 L N 3.536 124.800 121.223 0.070 0.000 2.371 35 L HA 0.342 4.683 4.340 0.002 0.000 0.272 35 L C -0.175 176.691 176.870 -0.006 0.000 1.124 35 L CA -0.244 54.634 54.840 0.063 0.000 0.816 35 L CB 0.682 42.742 42.059 0.001 0.000 1.129 35 L HN 0.518 nan 8.230 nan 0.000 0.448 36 H N 3.138 122.190 119.070 -0.031 0.000 2.492 36 H HA 0.571 5.128 4.556 0.003 0.000 0.345 36 H C -0.543 174.757 175.328 -0.047 0.000 1.136 36 H CA -0.545 55.479 56.048 -0.039 0.000 1.202 36 H CB 2.246 31.992 29.762 -0.026 0.000 1.524 36 H HN 0.431 nan 8.280 nan 0.000 0.506 37 V N -0.455 119.466 119.914 0.012 0.000 3.165 37 V HA 0.547 4.669 4.120 0.002 0.000 0.309 37 V C -0.896 175.207 176.094 0.016 0.000 1.267 37 V CA -1.126 61.174 62.300 0.001 0.000 1.067 37 V CB 2.536 34.336 31.823 -0.040 0.000 1.082 37 V HN 0.497 nan 8.190 nan 0.000 0.451 38 K N 0.308 120.725 120.400 0.028 0.000 2.185 38 K HA 0.638 4.959 4.320 0.002 0.000 0.240 38 K C -0.713 175.921 176.600 0.058 0.000 0.983 38 K CA -0.874 55.436 56.287 0.039 0.000 0.873 38 K CB 2.245 34.765 32.500 0.034 0.000 1.118 38 K HN 0.614 nan 8.250 nan 0.000 0.441 39 V N 1.739 121.692 119.914 0.065 0.000 2.452 39 V HA 0.082 4.203 4.120 0.002 0.000 0.286 39 V C 1.368 177.503 176.094 0.068 0.000 0.995 39 V CA 1.907 64.257 62.300 0.084 0.000 1.116 39 V CB -0.406 31.459 31.823 0.070 0.000 0.954 39 V HN 1.112 nan 8.190 nan 0.000 0.473 40 G N 3.993 112.843 108.800 0.082 0.000 2.229 40 G HA2 -0.136 3.826 3.960 0.002 0.000 0.189 40 G HA3 -0.136 3.826 3.960 0.002 0.000 0.189 40 G C -0.214 174.719 174.900 0.054 0.000 1.000 40 G CA -0.222 44.909 45.100 0.052 0.000 0.663 40 G HN 0.631 nan 8.290 nan 0.000 0.493 41 D N 1.171 121.622 120.400 0.085 0.000 2.253 41 D HA 0.594 5.235 4.640 0.002 0.000 0.249 41 D C 0.134 176.502 176.300 0.113 0.000 1.049 41 D CA 0.271 54.315 54.000 0.072 0.000 0.929 41 D CB 1.342 42.173 40.800 0.052 0.000 1.176 41 D HN 0.019 nan 8.370 nan 0.000 0.437 42 T N 0.770 115.359 114.554 0.059 0.000 2.749 42 T HA 0.387 4.738 4.350 0.002 0.000 0.287 42 T C 0.140 174.855 174.700 0.024 0.000 0.970 42 T CA -0.631 61.497 62.100 0.046 0.000 0.980 42 T CB 0.916 69.783 68.868 -0.000 0.000 0.924 42 T HN -0.015 nan 8.240 nan 0.000 0.456 43 V N 3.854 123.790 119.914 0.037 0.000 2.539 43 V HA 0.504 4.626 4.120 0.002 0.000 0.292 43 V C 0.471 176.445 176.094 -0.199 0.000 1.045 43 V CA -0.596 61.603 62.300 -0.168 0.000 0.945 43 V CB 1.642 33.270 31.823 -0.325 0.000 0.993 43 V HN 0.930 nan 8.190 nan 0.000 0.464 44 T N 4.039 118.449 114.554 -0.240 0.000 2.812 44 T HA 0.423 4.774 4.350 0.002 0.000 0.282 44 T C -0.670 173.951 174.700 -0.130 0.000 0.990 44 T CA -0.304 61.779 62.100 -0.028 0.000 0.960 44 T CB 0.852 69.761 68.868 0.068 0.000 0.948 44 T HN 0.571 nan 8.240 nan 0.000 0.438 45 W N 2.950 124.307 121.300 0.095 0.000 2.359 45 W HA 0.683 5.345 4.660 0.004 0.000 0.344 45 W C -0.285 176.272 176.519 0.063 0.000 1.170 45 W CA -0.881 56.530 57.345 0.110 0.000 1.296 45 W CB 0.929 30.484 29.460 0.158 0.000 1.197 45 W HN 0.370 nan 8.180 nan 0.000 0.618 46 I N 1.817 122.536 120.570 0.250 0.000 2.571 46 I HA 0.105 4.276 4.170 0.002 0.000 0.289 46 I C -0.414 175.791 176.117 0.147 0.000 1.115 46 I CA -0.667 60.706 61.300 0.122 0.000 1.045 46 I CB 2.300 40.331 38.000 0.052 0.000 1.238 46 I HN 0.353 nan 8.210 nan 0.000 0.424 47 N N 5.718 124.490 118.700 0.120 0.000 2.437 47 N HA 0.281 5.022 4.740 0.002 0.000 0.259 47 N C 0.389 175.957 175.510 0.097 0.000 0.983 47 N CA -0.647 52.488 53.050 0.143 0.000 0.937 47 N CB 0.976 39.556 38.487 0.155 0.000 1.122 47 N HN 0.527 nan 8.380 nan 0.000 0.499 48 R N 1.851 122.408 120.500 0.095 0.000 2.310 48 R HA 0.045 4.386 4.340 0.002 0.000 0.202 48 R C -0.070 176.268 176.300 0.065 0.000 0.933 48 R CA 0.438 56.577 56.100 0.066 0.000 1.054 48 R CB -0.194 30.140 30.300 0.057 0.000 0.985 48 R HN 0.749 nan 8.270 nan 0.000 0.489 49 E N -1.590 118.663 120.200 0.089 0.000 2.378 49 E HA 0.604 4.955 4.350 0.002 0.000 0.265 49 E C 0.102 176.728 176.600 0.043 0.000 0.932 49 E CA -0.504 55.937 56.400 0.068 0.000 0.795 49 E CB 1.065 30.819 29.700 0.091 0.000 1.296 49 E HN -0.186 nan 8.360 nan 0.000 0.438 50 A N 1.101 123.932 122.820 0.019 0.000 1.940 50 A HA -0.126 4.195 4.320 0.002 0.000 0.219 50 A C 1.309 178.869 177.584 -0.039 0.000 1.176 50 A CA 1.311 53.345 52.037 -0.004 0.000 0.631 50 A CB -0.578 18.422 19.000 -0.000 0.000 0.814 50 A HN 0.657 nan 8.150 nan 0.000 0.446 51 M N 1.180 120.744 119.600 -0.060 0.000 2.303 51 M HA 0.222 4.703 4.480 0.002 0.000 0.350 51 M C -2.740 173.361 176.300 -0.332 0.000 1.518 51 M CA -2.270 52.938 55.300 -0.152 0.000 1.070 51 M CB 0.052 32.577 32.600 -0.125 0.000 1.910 51 M HN -0.102 nan 8.290 nan 0.000 0.458 52 P HA 0.220 nan 4.420 nan 0.000 0.275 52 P C -1.332 175.729 177.300 -0.400 0.000 1.227 52 P CA 0.214 63.170 63.100 -0.239 0.000 0.781 52 P CB 0.621 32.245 31.700 -0.126 0.000 0.906 53 H N 1.393 120.469 119.070 0.009 0.000 2.985 53 H HA 0.435 4.993 4.556 0.002 0.000 0.360 53 H C -0.073 175.224 175.328 -0.053 0.000 1.221 53 H CA -0.417 55.630 56.048 -0.003 0.000 1.121 53 H CB 2.237 31.996 29.762 -0.005 0.000 1.854 53 H HN 0.489 nan 8.280 nan 0.000 0.551 54 N N -0.320 118.410 118.700 0.050 0.000 3.387 54 N HA 0.407 5.149 4.740 0.002 0.000 0.322 54 N C -1.065 174.378 175.510 -0.112 0.000 1.588 54 N CA -0.579 52.417 53.050 -0.090 0.000 0.778 54 N CB 1.350 39.734 38.487 -0.170 0.000 1.883 54 N HN 0.319 nan 8.380 nan 0.000 0.628 55 V N -3.077 116.657 119.914 -0.300 0.000 2.735 55 V HA 0.647 4.768 4.120 0.002 0.000 0.310 55 V C -0.843 175.065 176.094 -0.310 0.000 1.061 55 V CA -0.651 61.383 62.300 -0.444 0.000 0.913 55 V CB 1.287 32.515 31.823 -0.991 0.000 1.005 55 V HN 0.996 nan 8.190 nan 0.000 0.428 56 H N 3.624 122.387 119.070 -0.511 0.000 3.018 56 H HA 0.623 5.180 4.556 0.002 0.000 0.334 56 H C -2.082 173.044 175.328 -0.336 0.000 0.983 56 H CA -0.831 55.000 56.048 -0.362 0.000 1.363 56 H CB 1.448 30.908 29.762 -0.503 0.000 1.668 56 H HN 0.638 nan 8.280 nan 0.000 0.513 57 F N 4.986 125.058 119.950 0.203 0.000 2.404 57 F HA 0.267 4.795 4.527 0.001 0.000 0.339 57 F C 0.587 176.548 175.800 0.268 0.000 1.105 57 F CA -0.619 57.509 58.000 0.214 0.000 1.087 57 F CB 1.374 40.467 39.000 0.155 0.000 1.143 57 F HN 0.317 nan 8.300 nan 0.000 0.491 58 V N 0.715 120.839 119.914 0.350 0.000 3.403 58 V HA 0.818 4.940 4.120 0.002 0.000 0.305 58 V C 0.424 176.656 176.094 0.231 0.000 1.060 58 V CA -1.327 61.148 62.300 0.291 0.000 1.053 58 V CB 0.771 32.706 31.823 0.187 0.000 1.198 58 V HN 0.951 nan 8.190 nan 0.000 0.447 59 A N 0.830 123.753 122.820 0.173 0.000 2.566 59 A HA 0.482 4.803 4.320 0.002 0.000 0.245 59 A C 1.496 179.150 177.584 0.116 0.000 1.056 59 A CA 0.681 52.792 52.037 0.124 0.000 0.757 59 A CB -1.074 17.981 19.000 0.092 0.000 0.979 59 A HN 2.825 nan 8.150 nan 0.000 0.508 60 G N 0.967 109.831 108.800 0.108 0.000 2.175 60 G HA2 -0.210 3.751 3.960 0.002 0.000 0.244 60 G HA3 -0.210 3.751 3.960 0.002 0.000 0.244 60 G C 0.668 175.654 174.900 0.144 0.000 0.982 60 G CA 0.490 45.652 45.100 0.104 0.000 0.641 60 G HN 1.187 nan 8.290 nan 0.000 0.527 61 V N 0.141 120.169 119.914 0.190 0.000 2.490 61 V HA 0.295 4.417 4.120 0.002 0.000 0.238 61 V C 2.544 178.791 176.094 0.255 0.000 1.056 61 V CA 1.735 64.206 62.300 0.286 0.000 1.075 61 V CB -0.223 31.837 31.823 0.396 0.000 0.746 61 V HN 0.283 nan 8.190 nan 0.000 0.479 62 L N -0.827 120.460 121.223 0.106 0.000 2.298 62 L HA 0.458 4.800 4.340 0.002 0.000 0.209 62 L C 1.051 177.893 176.870 -0.047 0.000 1.084 62 L CA 1.006 55.795 54.840 -0.085 0.000 0.816 62 L CB 0.051 41.939 42.059 -0.286 0.000 0.967 62 L HN 0.510 nan 8.230 nan 0.000 0.460 63 G N -1.483 107.320 108.800 0.005 0.000 2.682 63 G HA2 0.186 4.147 3.960 0.002 0.000 0.303 63 G HA3 0.186 4.147 3.960 0.002 0.000 0.303 63 G C -0.134 174.786 174.900 0.034 0.000 1.341 63 G CA -0.196 44.907 45.100 0.006 0.000 0.784 63 G HN -0.117 nan 8.290 nan 0.000 0.497 64 E N -0.466 119.748 120.200 0.024 0.000 2.086 64 E HA -0.004 4.348 4.350 0.002 0.000 0.200 64 E C 1.338 177.960 176.600 0.036 0.000 1.012 64 E CA 1.991 58.408 56.400 0.028 0.000 0.812 64 E CB -0.172 29.538 29.700 0.016 0.000 0.743 64 E HN 0.795 nan 8.360 nan 0.000 0.453 65 A N -0.466 122.371 122.820 0.028 0.000 2.294 65 A HA 0.737 5.059 4.320 0.002 0.000 0.330 65 A C -0.214 177.402 177.584 0.054 0.000 1.133 65 A CA -0.218 51.839 52.037 0.034 0.000 0.836 65 A CB 1.141 20.149 19.000 0.013 0.000 1.190 65 A HN 0.348 nan 8.150 nan 0.000 0.492 66 A N 0.437 123.302 122.820 0.074 0.000 2.445 66 A HA 0.496 4.818 4.320 0.002 0.000 0.242 66 A C -0.153 177.476 177.584 0.075 0.000 1.075 66 A CA -0.091 52.021 52.037 0.125 0.000 0.777 66 A CB -0.036 19.049 19.000 0.142 0.000 1.013 66 A HN 1.244 nan 8.150 nan 0.000 0.493 67 L N 1.979 123.277 121.223 0.125 0.000 2.277 67 L HA 0.461 4.802 4.340 0.002 0.000 0.284 67 L C -0.638 176.233 176.870 0.003 0.000 1.028 67 L CA -0.654 54.217 54.840 0.052 0.000 0.835 67 L CB 0.753 42.844 42.059 0.053 0.000 1.215 67 L HN 0.625 nan 8.230 nan 0.000 0.425 68 K N 3.748 124.036 120.400 -0.187 0.000 2.276 68 K HA 0.464 4.786 4.320 0.002 0.000 0.285 68 K C 0.342 176.803 176.600 -0.232 0.000 1.062 68 K CA -0.104 55.966 56.287 -0.361 0.000 0.918 68 K CB 1.543 33.773 32.500 -0.451 0.000 1.055 68 K HN 0.632 nan 8.250 nan 0.000 0.477 69 G N 3.399 112.041 108.800 -0.264 0.000 2.562 69 G HA2 0.306 4.268 3.960 0.002 0.000 0.275 69 G HA3 0.306 4.268 3.960 0.002 0.000 0.275 69 G C -2.244 172.392 174.900 -0.440 0.000 1.196 69 G CA -1.268 43.552 45.100 -0.466 0.000 0.908 69 G HN 0.398 nan 8.290 nan 0.000 0.524 70 P HA 0.091 nan 4.420 nan 0.000 0.271 70 P C -0.103 177.046 177.300 -0.252 0.000 1.218 70 P CA -0.205 62.716 63.100 -0.298 0.000 0.780 70 P CB 0.772 32.346 31.700 -0.209 0.000 0.901 71 M N 2.698 122.204 119.600 -0.157 0.000 2.228 71 M HA 0.207 4.689 4.480 0.002 0.000 0.351 71 M C 0.621 176.867 176.300 -0.089 0.000 1.233 71 M CA 0.571 55.796 55.300 -0.124 0.000 1.129 71 M CB -0.327 32.212 32.600 -0.102 0.000 1.604 71 M HN 0.359 nan 8.290 nan 0.000 0.457 72 M N 2.488 122.052 119.600 -0.061 0.000 2.478 72 M HA 0.439 4.921 4.480 0.002 0.000 0.327 72 M C 0.100 176.387 176.300 -0.023 0.000 1.187 72 M CA -0.416 54.870 55.300 -0.022 0.000 1.022 72 M CB 2.059 34.672 32.600 0.020 0.000 1.629 72 M HN 0.522 nan 8.290 nan 0.000 0.461 73 K N 1.137 121.528 120.400 -0.015 0.000 2.279 73 K HA 0.411 4.732 4.320 0.002 0.000 0.238 73 K C -0.871 175.729 176.600 0.000 0.000 1.084 73 K CA -0.816 55.459 56.287 -0.019 0.000 0.885 73 K CB 1.770 34.259 32.500 -0.020 0.000 1.319 73 K HN 0.595 nan 8.250 nan 0.000 0.494 74 K N 1.683 122.085 120.400 0.002 0.000 2.472 74 K HA -0.089 4.232 4.320 0.002 0.000 0.280 74 K C -0.755 175.851 176.600 0.011 0.000 1.028 74 K CA 0.943 57.239 56.287 0.014 0.000 1.045 74 K CB 0.147 32.654 32.500 0.013 0.000 0.902 74 K HN 0.565 nan 8.250 nan 0.000 0.478 75 E N 1.384 121.593 120.200 0.015 0.000 2.694 75 E HA -0.235 4.116 4.350 0.002 0.000 0.272 75 E C -0.946 175.640 176.600 -0.023 0.000 1.040 75 E CA 0.927 57.329 56.400 0.004 0.000 0.809 75 E CB -1.206 28.500 29.700 0.009 0.000 1.389 75 E HN 0.716 nan 8.360 nan 0.000 0.413 76 Q N -0.699 119.082 119.800 -0.030 0.000 2.248 76 Q HA 0.771 5.112 4.340 0.002 0.000 0.263 76 Q C -0.114 175.803 176.000 -0.139 0.000 1.007 76 Q CA -0.138 55.611 55.803 -0.090 0.000 0.877 76 Q CB 2.091 30.799 28.738 -0.049 0.000 1.315 76 Q HN 0.232 nan 8.270 nan 0.000 0.454 77 A N 1.114 123.707 122.820 -0.379 0.000 2.387 77 A HA 0.816 5.137 4.320 0.002 0.000 0.298 77 A C -1.907 175.488 177.584 -0.315 0.000 1.165 77 A CA -0.422 51.332 52.037 -0.472 0.000 0.814 77 A CB 1.401 19.823 19.000 -0.963 0.000 1.357 77 A HN 0.668 nan 8.150 nan 0.000 0.443 78 Y N -0.224 120.020 120.300 -0.094 0.000 2.337 78 Y HA 0.469 5.021 4.550 0.003 0.000 0.318 78 Y C -0.775 175.357 175.900 0.386 0.000 1.258 78 Y CA -0.433 57.787 58.100 0.200 0.000 1.132 78 Y CB 1.195 39.731 38.460 0.127 0.000 1.307 78 Y HN 0.767 nan 8.280 nan 0.000 0.428 79 S N 5.462 121.022 115.700 -0.233 0.000 2.689 79 S HA 0.912 5.384 4.470 0.002 0.000 0.306 79 S C -1.384 173.067 174.600 -0.248 0.000 1.104 79 S CA -0.950 57.212 58.200 -0.064 0.000 0.973 79 S CB 2.125 65.338 63.200 0.023 0.000 1.121 79 S HN 0.592 nan 8.310 nan 0.000 0.523 80 L N 0.928 122.120 121.223 -0.052 0.000 2.505 80 L HA 0.475 4.817 4.340 0.002 0.000 0.259 80 L C -1.130 175.607 176.870 -0.221 0.000 0.952 80 L CA -0.528 54.183 54.840 -0.214 0.000 0.840 80 L CB 2.713 44.612 42.059 -0.267 0.000 1.358 80 L HN 0.583 nan 8.230 nan 0.000 0.409 81 T N 2.115 116.479 114.554 -0.317 0.000 2.772 81 T HA 0.517 4.869 4.350 0.002 0.000 0.288 81 T C -0.606 173.944 174.700 -0.250 0.000 0.994 81 T CA -0.249 61.754 62.100 -0.161 0.000 0.951 81 T CB 0.299 69.098 68.868 -0.115 0.000 0.933 81 T HN 0.088 nan 8.240 nan 0.000 0.447 82 F N 2.673 122.565 119.950 -0.096 0.000 2.424 82 F HA 0.265 4.794 4.527 0.002 0.000 0.356 82 F C 1.915 177.677 175.800 -0.064 0.000 1.110 82 F CA -0.653 57.271 58.000 -0.127 0.000 1.161 82 F CB 1.046 39.993 39.000 -0.088 0.000 1.115 82 F HN 0.559 nan 8.300 nan 0.000 0.507 83 T N -1.301 113.266 114.554 0.022 0.000 3.044 83 T HA 0.118 4.469 4.350 0.002 0.000 0.250 83 T C 0.464 175.211 174.700 0.077 0.000 1.081 83 T CA -0.021 62.099 62.100 0.033 0.000 1.040 83 T CB 0.149 69.005 68.868 -0.021 0.000 0.962 83 T HN 0.518 nan 8.240 nan 0.000 0.506 84 E N 0.390 120.670 120.200 0.132 0.000 2.281 84 E HA 0.679 5.031 4.350 0.002 0.000 0.262 84 E C -1.015 175.752 176.600 0.278 0.000 0.933 84 E CA -1.010 55.494 56.400 0.173 0.000 0.809 84 E CB 1.948 31.753 29.700 0.175 0.000 1.242 84 E HN 0.310 nan 8.360 nan 0.000 0.418 85 A N 0.920 123.857 122.820 0.196 0.000 2.316 85 A HA 0.758 5.079 4.320 0.002 0.000 0.284 85 A C 0.145 177.787 177.584 0.096 0.000 1.115 85 A CA 0.577 52.705 52.037 0.151 0.000 0.812 85 A CB 0.753 19.795 19.000 0.069 0.000 1.064 85 A HN 0.671 nan 8.150 nan 0.000 0.489 86 G N -0.578 108.160 108.800 -0.104 0.000 2.336 86 G HA2 0.432 4.393 3.960 0.002 0.000 0.300 86 G HA3 0.432 4.393 3.960 0.002 0.000 0.300 86 G C -0.859 173.565 174.900 -0.794 0.000 1.375 86 G CA -0.370 44.453 45.100 -0.461 0.000 0.885 86 G HN 0.851 nan 8.290 nan 0.000 0.599 87 T N 1.241 115.387 114.554 -0.680 0.000 2.743 87 T HA 0.577 4.928 4.350 0.002 0.000 0.292 87 T C -1.205 173.218 174.700 -0.461 0.000 0.972 87 T CA 0.162 61.998 62.100 -0.440 0.000 0.967 87 T CB 0.305 69.046 68.868 -0.213 0.000 0.926 87 T HN 0.354 nan 8.240 nan 0.000 0.459 88 Y N 1.980 122.355 120.300 0.125 0.000 2.334 88 Y HA 0.409 4.961 4.550 0.002 0.000 0.336 88 Y C 0.324 176.445 175.900 0.370 0.000 0.960 88 Y CA -1.473 56.815 58.100 0.313 0.000 1.164 88 Y CB 0.673 39.410 38.460 0.462 0.000 1.155 88 Y HN 0.586 nan 8.280 nan 0.000 0.478 89 D N 2.841 123.469 120.400 0.380 0.000 2.210 89 D HA 0.414 5.056 4.640 0.002 0.000 0.249 89 D C -0.965 175.409 176.300 0.124 0.000 1.062 89 D CA -0.165 53.934 54.000 0.164 0.000 0.891 89 D CB 0.986 41.812 40.800 0.042 0.000 1.186 89 D HN 0.470 nan 8.370 nan 0.000 0.432 90 Y N -1.226 118.925 120.300 -0.248 0.000 2.588 90 Y HA 0.620 5.172 4.550 0.002 0.000 0.343 90 Y C -0.694 175.039 175.900 -0.279 0.000 1.065 90 Y CA -1.152 56.610 58.100 -0.564 0.000 1.038 90 Y CB 1.178 38.844 38.460 -1.323 0.000 1.297 90 Y HN 0.510 nan 8.280 nan 0.000 0.467 91 H N -0.047 118.885 119.070 -0.230 0.000 2.960 91 H HA 0.627 5.184 4.556 0.002 0.000 0.303 91 H C -1.374 173.972 175.328 0.031 0.000 1.412 91 H CA -1.398 54.585 56.048 -0.108 0.000 1.227 91 H CB 1.564 31.216 29.762 -0.184 0.000 1.912 91 H HN 1.010 nan 8.280 nan 0.000 0.583 92 C N 2.181 121.454 119.300 -0.044 0.000 2.281 92 C HA 0.294 4.755 4.460 0.002 0.000 0.325 92 C C 1.787 176.708 174.990 -0.115 0.000 1.282 92 C CA 0.318 59.294 59.018 -0.070 0.000 1.640 92 C CB -0.406 27.348 27.740 0.022 0.000 2.288 92 C HN 0.875 nan 8.230 nan 0.000 0.507 93 T N 5.735 120.212 114.554 -0.129 0.000 2.624 93 T HA -0.121 4.230 4.350 0.002 0.000 0.268 93 T C -0.672 174.019 174.700 -0.015 0.000 1.041 93 T CA 2.367 64.511 62.100 0.074 0.000 1.159 93 T CB -1.013 67.911 68.868 0.094 0.000 0.863 93 T HN 0.796 nan 8.240 nan 0.000 0.434 94 P HA -0.004 nan 4.420 nan 0.000 0.236 94 P C -0.303 176.818 177.300 -0.298 0.000 1.177 94 P CA 1.077 63.972 63.100 -0.341 0.000 0.773 94 P CB -0.116 31.224 31.700 -0.600 0.000 0.878 95 H N 0.287 119.296 119.070 -0.101 0.000 2.380 95 H HA 0.228 4.786 4.556 0.003 0.000 0.231 95 H C -1.898 173.056 175.328 -0.623 0.000 1.415 95 H CA -1.807 53.983 56.048 -0.429 0.000 1.433 95 H CB 0.883 30.349 29.762 -0.493 0.000 1.544 95 H HN 0.069 nan 8.280 nan 0.000 0.503 96 P HA -0.140 nan 4.420 nan 0.000 0.242 96 P C 0.835 178.066 177.300 -0.114 0.000 1.197 96 P CA 0.495 63.552 63.100 -0.072 0.000 0.765 96 P CB -0.301 31.355 31.700 -0.075 0.000 0.936 97 F N -2.472 117.515 119.950 0.062 0.000 2.802 97 F HA 0.287 4.815 4.527 0.002 0.000 0.300 97 F C 1.017 176.836 175.800 0.031 0.000 1.168 97 F CA -0.432 57.584 58.000 0.026 0.000 1.433 97 F CB -1.152 37.854 39.000 0.011 0.000 1.115 97 F HN -0.274 nan 8.300 nan 0.000 0.582 98 M N 2.349 121.735 119.600 -0.356 0.000 2.063 98 M HA 0.406 4.887 4.480 0.002 0.000 0.348 98 M C -0.389 175.980 176.300 0.114 0.000 1.180 98 M CA 0.262 55.461 55.300 -0.168 0.000 1.059 98 M CB 1.156 33.507 32.600 -0.416 0.000 1.544 98 M HN 0.109 nan 8.290 nan 0.000 0.447 99 R N 1.146 121.752 120.500 0.177 0.000 2.867 99 R HA 0.923 5.264 4.340 0.002 0.000 0.268 99 R C -0.326 175.880 176.300 -0.157 0.000 1.014 99 R CA -0.967 55.136 56.100 0.005 0.000 0.946 99 R CB 2.464 32.722 30.300 -0.071 0.000 1.208 99 R HN 0.824 nan 8.270 nan 0.000 0.477 100 G N 0.216 108.548 108.800 -0.780 0.000 2.554 100 G HA2 0.490 4.451 3.960 0.002 0.000 0.306 100 G HA3 0.490 4.451 3.960 0.002 0.000 0.306 100 G C -1.853 172.534 174.900 -0.855 0.000 1.320 100 G CA -0.484 44.096 45.100 -0.866 0.000 0.800 100 G HN 0.382 nan 8.290 nan 0.000 0.481 101 K N -0.593 119.631 120.400 -0.294 0.000 2.569 101 K HA 0.562 4.884 4.320 0.002 0.000 0.259 101 K C -1.861 174.873 176.600 0.224 0.000 0.932 101 K CA -0.602 55.701 56.287 0.027 0.000 0.833 101 K CB 2.573 35.041 32.500 -0.054 0.000 1.340 101 K HN 0.428 nan 8.250 nan 0.000 0.429 102 V N 3.383 123.455 119.914 0.264 0.000 2.513 102 V HA 0.468 4.590 4.120 0.002 0.000 0.299 102 V C -0.631 175.386 176.094 -0.129 0.000 1.035 102 V CA -0.816 61.496 62.300 0.019 0.000 0.889 102 V CB 1.756 33.458 31.823 -0.201 0.000 0.988 102 V HN 0.515 nan 8.190 nan 0.000 0.440 103 V N 5.384 125.123 119.914 -0.290 0.000 2.409 103 V HA 0.465 4.587 4.120 0.002 0.000 0.291 103 V C -0.311 175.631 176.094 -0.254 0.000 1.020 103 V CA -0.565 61.519 62.300 -0.359 0.000 0.848 103 V CB 1.853 33.262 31.823 -0.690 0.000 0.990 103 V HN 0.593 nan 8.190 nan 0.000 0.430 104 V N 5.261 125.085 119.914 -0.150 0.000 2.357 104 V HA 0.530 4.651 4.120 0.002 0.000 0.284 104 V C -0.042 176.049 176.094 -0.006 0.000 1.018 104 V CA -0.354 61.924 62.300 -0.037 0.000 0.841 104 V CB 1.466 33.350 31.823 0.102 0.000 0.991 104 V HN 0.967 nan 8.190 nan 0.000 0.437 105 E N 0.000 120.209 120.200 0.016 0.000 2.725 105 E HA 0.000 4.351 4.350 0.002 0.000 0.291 105 E CA 0.000 56.417 56.400 0.028 0.000 0.976 105 E CB 0.000 29.730 29.700 0.051 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440