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 1t5k_1_B 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 0.000 176.271 176.300 -0.048 0.000 2.045 1 D CA 0.000 53.977 54.000 -0.037 0.000 0.868 1 D CB 0.000 40.755 40.800 -0.074 0.000 0.688 2 K N -0.256 120.095 120.400 -0.081 0.000 2.373 2 K HA 0.678 4.998 4.320 0.001 0.000 0.202 2 K C -0.157 176.274 176.600 -0.283 0.000 1.025 2 K CA -0.096 56.131 56.287 -0.101 0.000 1.115 2 K CB 1.333 33.838 32.500 0.008 0.000 0.858 2 K HN 0.391 nan 8.250 nan 0.000 0.525 3 A N 0.238 122.846 122.820 -0.353 0.000 2.594 3 A HA 0.609 4.929 4.320 0.001 0.000 0.295 3 A C -0.705 176.671 177.584 -0.347 0.000 1.071 3 A CA -0.792 50.938 52.037 -0.512 0.000 0.685 3 A CB 1.051 19.485 19.000 -0.945 0.000 1.285 3 A HN 0.106 nan 8.150 nan 0.000 0.405 4 T N -1.197 113.167 114.554 -0.317 0.000 2.940 4 T HA 0.764 5.114 4.350 0.001 0.000 0.288 4 T C -0.472 174.080 174.700 -0.246 0.000 1.033 4 T CA -0.543 61.423 62.100 -0.224 0.000 1.033 4 T CB 0.995 69.769 68.868 -0.156 0.000 1.079 4 T HN 0.520 nan 8.240 nan 0.000 0.496 5 I N 2.983 123.445 120.570 -0.181 0.000 2.371 5 I HA 0.277 4.448 4.170 0.001 0.000 0.282 5 I C -1.626 174.415 176.117 -0.126 0.000 1.031 5 I CA -2.338 58.856 61.300 -0.178 0.000 1.180 5 I CB 1.638 39.574 38.000 -0.106 0.000 1.336 5 I HN 0.534 nan 8.210 nan 0.000 0.467 6 P HA -0.151 nan 4.420 nan 0.000 0.215 6 P C 0.369 177.639 177.300 -0.049 0.000 1.157 6 P CA 1.139 64.182 63.100 -0.096 0.000 0.874 6 P CB 0.261 31.896 31.700 -0.109 0.000 0.790 7 S N -1.363 114.342 115.700 0.008 0.000 2.672 7 S HA 0.179 4.649 4.470 0.001 0.000 0.291 7 S C 0.748 175.459 174.600 0.185 0.000 1.145 7 S CA -0.648 57.616 58.200 0.106 0.000 1.013 7 S CB 0.788 64.122 63.200 0.224 0.000 1.017 7 S HN -0.136 nan 8.310 nan 0.000 0.487 8 E N 2.150 122.442 120.200 0.153 0.000 2.150 8 E HA 0.032 4.383 4.350 0.001 0.000 0.193 8 E C 0.371 177.102 176.600 0.218 0.000 0.985 8 E CA 0.687 57.200 56.400 0.189 0.000 0.814 8 E CB 0.024 29.779 29.700 0.091 0.000 0.752 8 E HN 0.518 nan 8.360 nan 0.000 0.466 9 S N 1.564 117.375 115.700 0.185 0.000 2.646 9 S HA 0.341 4.811 4.470 0.001 0.000 0.276 9 S C -2.370 172.371 174.600 0.235 0.000 1.222 9 S CA -1.319 56.971 58.200 0.151 0.000 1.014 9 S CB 1.429 64.692 63.200 0.106 0.000 0.991 9 S HN -0.074 nan 8.310 nan 0.000 0.533 10 P HA 0.296 nan 4.420 nan 0.000 0.270 10 P C -0.798 176.565 177.300 0.106 0.000 1.223 10 P CA -0.209 62.913 63.100 0.038 0.000 0.785 10 P CB 0.250 31.923 31.700 -0.044 0.000 0.923 11 F N -1.419 118.596 119.950 0.108 0.000 2.764 11 F HA 0.865 5.392 4.527 0.000 0.000 0.347 11 F C -0.493 175.349 175.800 0.070 0.000 1.151 11 F CA -1.929 56.114 58.000 0.072 0.000 1.021 11 F CB 0.261 39.296 39.000 0.058 0.000 1.438 11 F HN 0.272 nan 8.300 nan 0.000 0.516 12 A N 0.288 123.276 122.820 0.279 0.000 2.302 12 A HA 0.641 4.962 4.320 0.001 0.000 0.285 12 A C 1.175 178.876 177.584 0.195 0.000 1.105 12 A CA -0.164 51.966 52.037 0.154 0.000 0.816 12 A CB 0.365 19.441 19.000 0.127 0.000 1.067 12 A HN 1.409 nan 8.150 nan 0.000 0.489 13 A N 1.601 124.483 122.820 0.104 0.000 1.948 13 A HA 0.042 4.363 4.320 0.001 0.000 0.220 13 A C 2.262 179.930 177.584 0.140 0.000 1.177 13 A CA 2.485 54.588 52.037 0.110 0.000 0.636 13 A CB -1.004 18.040 19.000 0.072 0.000 0.815 13 A HN 1.782 nan 8.150 nan 0.000 0.449 14 A N -0.718 122.174 122.820 0.120 0.000 2.070 14 A HA -0.092 4.229 4.320 0.001 0.000 0.220 14 A C 1.691 179.339 177.584 0.106 0.000 1.159 14 A CA 1.830 53.925 52.037 0.097 0.000 0.656 14 A CB -0.318 18.726 19.000 0.073 0.000 0.800 14 A HN 0.469 nan 8.150 nan 0.000 0.453 15 E N -0.586 119.714 120.200 0.168 0.000 2.489 15 E HA 0.181 4.531 4.350 0.001 0.000 0.193 15 E C 0.114 176.767 176.600 0.089 0.000 1.057 15 E CA -0.207 56.258 56.400 0.110 0.000 0.866 15 E CB -0.074 29.676 29.700 0.085 0.000 0.916 15 E HN 0.297 nan 8.360 nan 0.000 0.500 16 V N 1.732 121.769 119.914 0.206 0.000 2.814 16 V HA 0.030 4.150 4.120 0.001 0.000 0.307 16 V C 0.704 176.828 176.094 0.050 0.000 1.089 16 V CA 0.121 62.532 62.300 0.184 0.000 1.212 16 V CB 0.529 32.453 31.823 0.167 0.000 0.912 16 V HN 0.253 nan 8.190 nan 0.000 0.497 17 A N 3.978 126.804 122.820 0.010 0.000 2.388 17 A HA 0.372 4.692 4.320 0.001 0.000 0.257 17 A C 0.050 177.629 177.584 -0.009 0.000 1.095 17 A CA -0.657 51.364 52.037 -0.026 0.000 0.791 17 A CB -0.004 18.964 19.000 -0.053 0.000 1.029 17 A HN 0.884 nan 8.150 nan 0.000 0.489 18 D N 0.893 121.284 120.400 -0.014 0.000 2.533 18 D HA 0.364 5.004 4.640 0.001 0.000 0.236 18 D C 1.397 177.690 176.300 -0.012 0.000 1.137 18 D CA 2.124 56.119 54.000 -0.009 0.000 0.867 18 D CB 0.404 41.197 40.800 -0.012 0.000 1.170 18 D HN 1.078 nan 8.370 nan 0.000 0.474 19 G N 1.192 109.987 108.800 -0.008 0.000 2.225 19 G HA2 -0.227 3.733 3.960 0.001 0.000 0.254 19 G HA3 -0.227 3.733 3.960 0.001 0.000 0.254 19 G C 0.584 175.476 174.900 -0.013 0.000 0.988 19 G CA 0.250 45.343 45.100 -0.010 0.000 0.625 19 G HN 0.901 nan 8.290 nan 0.000 0.527 20 A N 0.893 123.705 122.820 -0.013 0.000 2.483 20 A HA 0.543 4.864 4.320 0.001 0.000 0.238 20 A C 0.577 178.142 177.584 -0.032 0.000 1.070 20 A CA 0.391 52.416 52.037 -0.019 0.000 0.770 20 A CB 0.168 19.166 19.000 -0.003 0.000 1.008 20 A HN 0.716 nan 8.150 nan 0.000 0.497 21 I N 2.978 123.512 120.570 -0.060 0.000 2.321 21 I HA 0.275 4.445 4.170 0.001 0.000 0.291 21 I C -0.072 175.961 176.117 -0.139 0.000 0.998 21 I CA -0.325 60.928 61.300 -0.079 0.000 1.227 21 I CB 0.691 38.644 38.000 -0.079 0.000 1.368 21 I HN 0.244 nan 8.210 nan 0.000 0.466 22 V N 7.179 127.028 119.914 -0.108 0.000 2.539 22 V HA 0.421 4.541 4.120 0.001 0.000 0.292 22 V C 0.180 176.186 176.094 -0.147 0.000 1.045 22 V CA -0.679 61.544 62.300 -0.127 0.000 0.945 22 V CB 2.375 34.173 31.823 -0.041 0.000 0.993 22 V HN 0.443 nan 8.190 nan 0.000 0.464 23 V N 3.829 123.606 119.914 -0.228 0.000 2.350 23 V HA 0.355 4.475 4.120 0.001 0.000 0.285 23 V C -0.300 175.841 176.094 0.078 0.000 1.014 23 V CA -0.810 61.425 62.300 -0.108 0.000 0.831 23 V CB 1.455 33.109 31.823 -0.281 0.000 1.000 23 V HN 0.827 nan 8.190 nan 0.000 0.433 24 D N 4.436 124.906 120.400 0.116 0.000 2.372 24 D HA 0.412 5.052 4.640 0.001 0.000 0.243 24 D C -0.184 176.248 176.300 0.221 0.000 1.121 24 D CA 0.231 54.321 54.000 0.149 0.000 0.898 24 D CB 2.049 42.908 40.800 0.099 0.000 1.202 24 D HN 0.346 nan 8.370 nan 0.000 0.428 25 I N 1.108 121.800 120.570 0.203 0.000 2.378 25 I HA 0.569 4.740 4.170 0.001 0.000 0.291 25 I C -0.037 176.127 176.117 0.078 0.000 0.992 25 I CA -0.474 60.907 61.300 0.135 0.000 1.154 25 I CB 1.600 39.693 38.000 0.156 0.000 1.315 25 I HN 0.304 nan 8.210 nan 0.000 0.448 26 A N 5.079 127.910 122.820 0.018 0.000 2.605 26 A HA 0.581 4.901 4.320 0.001 0.000 0.294 26 A C -0.341 177.241 177.584 -0.003 0.000 1.062 26 A CA -0.697 51.359 52.037 0.032 0.000 0.682 26 A CB 1.324 20.351 19.000 0.044 0.000 1.278 26 A HN 0.622 nan 8.150 nan 0.000 0.410 27 K N 1.861 122.271 120.400 0.017 0.000 3.071 27 K HA -0.171 4.149 4.320 0.001 0.000 0.265 27 K C 0.228 176.813 176.600 -0.024 0.000 1.060 27 K CA 1.047 57.337 56.287 0.004 0.000 0.767 27 K CB -1.567 30.935 32.500 0.004 0.000 1.241 27 K HN 1.561 nan 8.250 nan 0.000 0.486 28 M N -2.438 117.135 119.600 -0.044 0.000 2.461 28 M HA -0.238 4.242 4.480 0.001 0.000 0.203 28 M C -0.259 175.914 176.300 -0.212 0.000 0.428 28 M CA 1.678 56.900 55.300 -0.131 0.000 0.509 28 M CB -1.952 30.641 32.600 -0.011 0.000 1.851 28 M HN 0.339 nan 8.290 nan 0.000 0.834 29 K N -0.875 119.368 120.400 -0.261 0.000 2.532 29 K HA 0.598 4.919 4.320 0.001 0.000 0.265 29 K C -1.052 175.390 176.600 -0.263 0.000 0.948 29 K CA -0.794 55.353 56.287 -0.233 0.000 0.842 29 K CB 1.666 34.133 32.500 -0.055 0.000 1.392 29 K HN -0.097 nan 8.250 nan 0.000 0.436 30 Y N 1.929 122.248 120.300 0.031 0.000 2.436 30 Y HA 0.034 4.584 4.550 0.001 0.000 0.343 30 Y C 1.406 177.368 175.900 0.104 0.000 1.008 30 Y CA -0.121 58.059 58.100 0.132 0.000 1.241 30 Y CB 0.547 39.144 38.460 0.228 0.000 1.153 30 Y HN 0.552 nan 8.280 nan 0.000 0.521 31 E N 1.505 121.841 120.200 0.227 0.000 2.418 31 E HA -0.039 4.311 4.350 0.001 0.000 0.197 31 E C -0.071 176.607 176.600 0.130 0.000 1.026 31 E CA 0.703 57.185 56.400 0.137 0.000 0.862 31 E CB 0.199 29.962 29.700 0.104 0.000 0.799 31 E HN 0.514 nan 8.360 nan 0.000 0.518 32 T N 2.626 117.279 114.554 0.165 0.000 3.155 32 T HA 0.195 4.546 4.350 0.001 0.000 0.384 32 T C -2.041 172.758 174.700 0.165 0.000 1.351 32 T CA -1.380 60.798 62.100 0.130 0.000 1.198 32 T CB 1.622 70.544 68.868 0.091 0.000 1.106 32 T HN -0.063 nan 8.240 nan 0.000 0.564 33 P HA -0.005 nan 4.420 nan 0.000 0.221 33 P C 0.319 177.660 177.300 0.068 0.000 1.150 33 P CA 0.754 63.924 63.100 0.118 0.000 0.800 33 P CB 0.481 32.233 31.700 0.086 0.000 0.787 34 E N 0.171 120.420 120.200 0.082 0.000 2.255 34 E HA 0.332 4.682 4.350 0.001 0.000 0.245 34 E C -1.443 175.219 176.600 0.104 0.000 0.909 34 E CA -0.910 55.529 56.400 0.064 0.000 0.747 34 E CB 0.331 30.087 29.700 0.094 0.000 1.215 34 E HN -0.131 nan 8.360 nan 0.000 0.424 35 L N 5.028 126.276 121.223 0.041 0.000 2.282 35 L HA 0.339 4.679 4.340 0.001 0.000 0.288 35 L C -1.024 175.810 176.870 -0.061 0.000 1.033 35 L CA -0.405 54.461 54.840 0.042 0.000 0.807 35 L CB 1.013 43.071 42.059 -0.001 0.000 1.209 35 L HN 0.542 nan 8.230 nan 0.000 0.423 36 H N 5.045 124.100 119.070 -0.025 0.000 2.504 36 H HA 0.620 5.176 4.556 0.001 0.000 0.322 36 H C -0.481 174.821 175.328 -0.042 0.000 1.055 36 H CA -0.426 55.604 56.048 -0.030 0.000 1.231 36 H CB 1.723 31.475 29.762 -0.016 0.000 1.417 36 H HN 0.578 nan 8.280 nan 0.000 0.472 37 V N 0.537 120.453 119.914 0.003 0.000 3.156 37 V HA 0.588 4.708 4.120 0.001 0.000 0.311 37 V C -0.561 175.538 176.094 0.008 0.000 1.208 37 V CA -1.144 61.151 62.300 -0.008 0.000 1.063 37 V CB 2.594 34.380 31.823 -0.062 0.000 1.098 37 V HN 0.556 nan 8.190 nan 0.000 0.452 38 K N 0.395 120.805 120.400 0.016 0.000 2.185 38 K HA 0.715 5.035 4.320 0.001 0.000 0.240 38 K C -0.952 175.674 176.600 0.042 0.000 0.983 38 K CA -0.922 55.382 56.287 0.029 0.000 0.873 38 K CB 2.135 34.650 32.500 0.026 0.000 1.118 38 K HN 0.572 nan 8.250 nan 0.000 0.441 39 V N 1.725 121.669 119.914 0.051 0.000 2.617 39 V HA 0.022 4.143 4.120 0.001 0.000 0.304 39 V C 1.385 177.509 176.094 0.051 0.000 1.040 39 V CA 1.905 64.244 62.300 0.065 0.000 1.149 39 V CB 0.192 32.050 31.823 0.057 0.000 0.914 39 V HN 1.146 nan 8.190 nan 0.000 0.487 40 G N 3.552 112.387 108.800 0.058 0.000 2.195 40 G HA2 -0.195 3.766 3.960 0.001 0.000 0.246 40 G HA3 -0.195 3.766 3.960 0.001 0.000 0.246 40 G C 0.005 174.924 174.900 0.032 0.000 0.984 40 G CA 0.089 45.208 45.100 0.032 0.000 0.633 40 G HN 0.673 nan 8.290 nan 0.000 0.525 41 D N 1.182 121.614 120.400 0.053 0.000 2.372 41 D HA 0.483 5.123 4.640 0.001 0.000 0.243 41 D C 0.504 176.843 176.300 0.065 0.000 1.121 41 D CA 0.686 54.712 54.000 0.042 0.000 0.898 41 D CB 0.951 41.770 40.800 0.030 0.000 1.202 41 D HN 0.079 nan 8.370 nan 0.000 0.428 42 T N 1.210 115.777 114.554 0.023 0.000 2.767 42 T HA 0.356 4.706 4.350 0.001 0.000 0.288 42 T C 0.019 174.714 174.700 -0.009 0.000 0.963 42 T CA -0.584 61.522 62.100 0.010 0.000 1.019 42 T CB 1.010 69.865 68.868 -0.022 0.000 0.923 42 T HN -0.039 nan 8.240 nan 0.000 0.468 43 V N 4.148 124.057 119.914 -0.008 0.000 2.427 43 V HA 0.507 4.628 4.120 0.001 0.000 0.286 43 V C 0.280 176.211 176.094 -0.273 0.000 1.034 43 V CA -0.585 61.592 62.300 -0.206 0.000 0.893 43 V CB 1.762 33.413 31.823 -0.287 0.000 0.982 43 V HN 0.955 nan 8.190 nan 0.000 0.452 44 T N 4.419 118.788 114.554 -0.309 0.000 2.840 44 T HA 0.370 4.720 4.350 0.001 0.000 0.287 44 T C -0.659 173.930 174.700 -0.184 0.000 0.991 44 T CA -0.334 61.704 62.100 -0.103 0.000 0.964 44 T CB 0.711 69.615 68.868 0.061 0.000 0.954 44 T HN 0.563 nan 8.240 nan 0.000 0.438 45 W N 3.695 125.042 121.300 0.078 0.000 2.272 45 W HA 0.531 5.191 4.660 0.000 0.000 0.318 45 W C -0.246 176.312 176.519 0.065 0.000 1.255 45 W CA -0.832 56.573 57.345 0.099 0.000 1.200 45 W CB 0.550 30.090 29.460 0.134 0.000 1.170 45 W HN 0.432 nan 8.180 nan 0.000 0.549 46 I N 3.452 124.168 120.570 0.243 0.000 2.447 46 I HA 0.055 4.226 4.170 0.001 0.000 0.287 46 I C 0.057 176.275 176.117 0.169 0.000 1.023 46 I CA -0.851 60.540 61.300 0.151 0.000 1.083 46 I CB 1.522 39.580 38.000 0.097 0.000 1.245 46 I HN 0.235 nan 8.210 nan 0.000 0.434 47 N N 5.760 124.546 118.700 0.144 0.000 2.420 47 N HA 0.154 4.894 4.740 0.001 0.000 0.262 47 N C 0.703 176.274 175.510 0.102 0.000 1.144 47 N CA -0.001 53.134 53.050 0.142 0.000 0.952 47 N CB 0.910 39.475 38.487 0.131 0.000 1.081 47 N HN 0.394 nan 8.380 nan 0.000 0.480 48 R N 1.990 122.550 120.500 0.100 0.000 2.300 48 R HA 0.233 4.573 4.340 0.001 0.000 0.199 48 R C -0.122 176.215 176.300 0.063 0.000 0.920 48 R CA 0.370 56.514 56.100 0.073 0.000 1.046 48 R CB 0.243 30.584 30.300 0.068 0.000 0.984 48 R HN 0.666 nan 8.270 nan 0.000 0.493 49 E N -1.368 118.875 120.200 0.072 0.000 2.431 49 E HA 0.494 4.845 4.350 0.001 0.000 0.268 49 E C 0.040 176.666 176.600 0.044 0.000 0.953 49 E CA -0.359 56.075 56.400 0.057 0.000 0.810 49 E CB 1.390 31.127 29.700 0.062 0.000 1.369 49 E HN -0.118 nan 8.360 nan 0.000 0.440 50 A N 0.645 123.481 122.820 0.025 0.000 1.969 50 A HA -0.078 4.243 4.320 0.001 0.000 0.218 50 A C 1.127 178.696 177.584 -0.025 0.000 1.169 50 A CA 1.018 53.058 52.037 0.004 0.000 0.635 50 A CB -0.291 18.711 19.000 0.003 0.000 0.810 50 A HN 0.500 nan 8.150 nan 0.000 0.445 51 M N 1.239 120.815 119.600 -0.040 0.000 2.268 51 M HA 0.301 4.782 4.480 0.001 0.000 0.349 51 M C -2.737 173.397 176.300 -0.277 0.000 1.485 51 M CA -2.714 52.498 55.300 -0.146 0.000 1.094 51 M CB 0.253 32.757 32.600 -0.160 0.000 1.843 51 M HN -0.105 nan 8.290 nan 0.000 0.460 52 P HA 0.273 nan 4.420 nan 0.000 0.274 52 P C -1.314 175.735 177.300 -0.419 0.000 1.231 52 P CA 0.088 63.058 63.100 -0.217 0.000 0.790 52 P CB 0.625 32.253 31.700 -0.120 0.000 0.951 53 H N 0.529 119.608 119.070 0.015 0.000 3.008 53 H HA 0.360 4.916 4.556 0.000 0.000 0.354 53 H C -0.242 175.070 175.328 -0.027 0.000 1.252 53 H CA -0.444 55.614 56.048 0.016 0.000 1.117 53 H CB 2.088 31.858 29.762 0.012 0.000 1.857 53 H HN 0.491 nan 8.280 nan 0.000 0.547 54 N N -0.182 118.574 118.700 0.094 0.000 3.091 54 N HA 0.436 5.176 4.740 0.001 0.000 0.329 54 N C -0.856 174.606 175.510 -0.079 0.000 1.430 54 N CA -0.633 52.375 53.050 -0.070 0.000 0.755 54 N CB 1.250 39.638 38.487 -0.165 0.000 1.626 54 N HN 0.335 nan 8.380 nan 0.000 0.614 55 V N -3.267 116.477 119.914 -0.285 0.000 2.680 55 V HA 0.628 4.749 4.120 0.001 0.000 0.309 55 V C -0.945 174.991 176.094 -0.264 0.000 1.052 55 V CA -0.634 61.415 62.300 -0.419 0.000 0.908 55 V CB 1.132 32.311 31.823 -1.072 0.000 1.001 55 V HN 0.982 nan 8.190 nan 0.000 0.431 56 H N 3.885 122.674 119.070 -0.467 0.000 3.018 56 H HA 0.630 5.186 4.556 0.000 0.000 0.334 56 H C -2.045 173.035 175.328 -0.413 0.000 0.983 56 H CA -0.856 54.959 56.048 -0.387 0.000 1.363 56 H CB 1.503 30.909 29.762 -0.593 0.000 1.668 56 H HN 0.683 nan 8.280 nan 0.000 0.513 57 F N 5.598 125.663 119.950 0.192 0.000 2.411 57 F HA 0.224 4.752 4.527 0.001 0.000 0.352 57 F C 0.450 176.396 175.800 0.243 0.000 1.123 57 F CA -0.758 57.357 58.000 0.192 0.000 1.044 57 F CB 1.261 40.354 39.000 0.156 0.000 1.135 57 F HN 0.288 nan 8.300 nan 0.000 0.461 58 V N 1.133 121.230 119.914 0.305 0.000 3.264 58 V HA 0.716 4.836 4.120 0.001 0.000 0.304 58 V C 0.610 176.836 176.094 0.220 0.000 1.086 58 V CA -1.264 61.182 62.300 0.243 0.000 1.090 58 V CB 0.452 32.361 31.823 0.143 0.000 1.112 58 V HN 0.925 nan 8.190 nan 0.000 0.472 59 A N 1.682 124.604 122.820 0.170 0.000 2.567 59 A HA 0.479 4.799 4.320 0.001 0.000 0.240 59 A C 1.562 179.218 177.584 0.121 0.000 1.053 59 A CA 0.666 52.780 52.037 0.128 0.000 0.755 59 A CB -0.953 18.104 19.000 0.096 0.000 0.978 59 A HN 2.828 nan 8.150 nan 0.000 0.507 60 G N 0.837 109.706 108.800 0.114 0.000 2.194 60 G HA2 -0.234 3.727 3.960 0.001 0.000 0.236 60 G HA3 -0.234 3.727 3.960 0.001 0.000 0.236 60 G C 0.791 175.779 174.900 0.146 0.000 0.987 60 G CA 0.575 45.739 45.100 0.107 0.000 0.635 60 G HN 1.181 nan 8.290 nan 0.000 0.520 61 V N 0.690 120.724 119.914 0.200 0.000 2.326 61 V HA 0.224 4.344 4.120 0.001 0.000 0.238 61 V C 2.554 178.849 176.094 0.336 0.000 1.038 61 V CA 1.904 64.384 62.300 0.299 0.000 1.032 61 V CB -0.331 31.733 31.823 0.403 0.000 0.675 61 V HN 0.309 nan 8.190 nan 0.000 0.467 62 L N -0.470 120.871 121.223 0.195 0.000 2.558 62 L HA 0.482 4.823 4.340 0.001 0.000 0.225 62 L C 0.884 177.759 176.870 0.009 0.000 1.128 62 L CA 0.745 55.591 54.840 0.010 0.000 0.868 62 L CB -0.066 41.851 42.059 -0.237 0.000 1.006 62 L HN 0.537 nan 8.230 nan 0.000 0.454 63 G N -0.958 107.879 108.800 0.061 0.000 2.317 63 G HA2 0.029 3.989 3.960 0.001 0.000 0.293 63 G HA3 0.029 3.989 3.960 0.001 0.000 0.293 63 G C -0.263 174.671 174.900 0.056 0.000 1.287 63 G CA -0.558 44.567 45.100 0.042 0.000 0.850 63 G HN -0.075 nan 8.290 nan 0.000 0.515 64 E N -0.377 119.848 120.200 0.041 0.000 2.077 64 E HA 0.113 4.463 4.350 0.001 0.000 0.193 64 E C 1.629 178.259 176.600 0.049 0.000 0.989 64 E CA 1.132 57.558 56.400 0.044 0.000 0.800 64 E CB 0.013 29.732 29.700 0.031 0.000 0.746 64 E HN 0.678 nan 8.360 nan 0.000 0.452 65 A N 1.005 123.849 122.820 0.040 0.000 2.302 65 A HA 0.562 4.883 4.320 0.001 0.000 0.285 65 A C 0.016 177.641 177.584 0.069 0.000 1.105 65 A CA -0.104 51.959 52.037 0.044 0.000 0.816 65 A CB 0.655 19.669 19.000 0.023 0.000 1.067 65 A HN 0.198 nan 8.150 nan 0.000 0.489 66 A N 0.244 123.117 122.820 0.087 0.000 2.425 66 A HA 0.473 4.794 4.320 0.001 0.000 0.242 66 A C -0.272 177.359 177.584 0.078 0.000 1.077 66 A CA -0.075 52.042 52.037 0.133 0.000 0.781 66 A CB 0.011 19.116 19.000 0.175 0.000 1.020 66 A HN 1.573 nan 8.150 nan 0.000 0.494 67 L N 1.310 122.605 121.223 0.121 0.000 2.318 67 L HA 0.452 4.793 4.340 0.001 0.000 0.277 67 L C -0.041 176.811 176.870 -0.030 0.000 1.008 67 L CA -0.151 54.716 54.840 0.046 0.000 0.846 67 L CB 1.076 43.167 42.059 0.053 0.000 1.220 67 L HN 0.657 nan 8.230 nan 0.000 0.423 68 K N 4.313 124.575 120.400 -0.231 0.000 2.266 68 K HA 0.558 4.878 4.320 0.001 0.000 0.274 68 K C 0.233 176.660 176.600 -0.288 0.000 1.090 68 K CA -0.389 55.630 56.287 -0.446 0.000 0.925 68 K CB 0.555 32.705 32.500 -0.584 0.000 1.225 68 K HN 0.872 nan 8.250 nan 0.000 0.458 69 G N 4.277 112.900 108.800 -0.295 0.000 2.636 69 G HA2 0.164 4.125 3.960 0.001 0.000 0.246 69 G HA3 0.164 4.125 3.960 0.001 0.000 0.246 69 G C -2.338 172.278 174.900 -0.475 0.000 1.216 69 G CA -1.008 43.789 45.100 -0.505 0.000 0.854 69 G HN 0.484 nan 8.290 nan 0.000 0.572 70 P HA 0.107 nan 4.420 nan 0.000 0.274 70 P C -0.022 177.101 177.300 -0.294 0.000 1.231 70 P CA -0.379 62.515 63.100 -0.343 0.000 0.790 70 P CB 0.752 32.282 31.700 -0.283 0.000 0.951 71 M N 2.318 121.811 119.600 -0.178 0.000 2.239 71 M HA 0.164 4.645 4.480 0.001 0.000 0.348 71 M C 0.505 176.745 176.300 -0.099 0.000 1.239 71 M CA 0.697 55.924 55.300 -0.121 0.000 1.114 71 M CB -0.499 32.046 32.600 -0.092 0.000 1.641 71 M HN 0.359 nan 8.290 nan 0.000 0.453 72 M N 3.242 122.806 119.600 -0.060 0.000 2.180 72 M HA 0.295 4.776 4.480 0.001 0.000 0.350 72 M C 0.212 176.504 176.300 -0.013 0.000 1.125 72 M CA -0.358 54.924 55.300 -0.031 0.000 1.031 72 M CB 1.465 34.071 32.600 0.011 0.000 1.623 72 M HN 0.493 nan 8.290 nan 0.000 0.451 73 K N 1.424 121.813 120.400 -0.018 0.000 2.140 73 K HA 0.251 4.571 4.320 0.001 0.000 0.237 73 K C 0.002 176.607 176.600 0.008 0.000 1.045 73 K CA -0.608 55.672 56.287 -0.012 0.000 0.896 73 K CB 0.505 32.999 32.500 -0.011 0.000 1.122 73 K HN 0.459 nan 8.250 nan 0.000 0.503 74 K N 1.845 122.252 120.400 0.012 0.000 2.484 74 K HA -0.143 4.177 4.320 0.001 0.000 0.280 74 K C -0.513 176.104 176.600 0.027 0.000 1.013 74 K CA 0.589 56.891 56.287 0.026 0.000 1.029 74 K CB 0.253 32.767 32.500 0.022 0.000 0.902 74 K HN 0.481 nan 8.250 nan 0.000 0.481 75 E N 1.068 121.290 120.200 0.037 0.000 2.722 75 E HA -0.264 4.086 4.350 0.001 0.000 0.265 75 E C -0.793 175.822 176.600 0.024 0.000 1.081 75 E CA 1.077 57.499 56.400 0.037 0.000 0.781 75 E CB -1.175 28.547 29.700 0.038 0.000 1.372 75 E HN 0.707 nan 8.360 nan 0.000 0.423 76 Q N -0.950 118.855 119.800 0.007 0.000 2.240 76 Q HA 0.772 5.112 4.340 0.001 0.000 0.260 76 Q C -0.239 175.712 176.000 -0.081 0.000 1.018 76 Q CA -0.155 55.622 55.803 -0.043 0.000 0.898 76 Q CB 2.090 30.802 28.738 -0.044 0.000 1.301 76 Q HN 0.214 nan 8.270 nan 0.000 0.469 77 A N 0.918 123.575 122.820 -0.273 0.000 2.556 77 A HA 0.718 5.038 4.320 0.001 0.000 0.294 77 A C -2.218 175.017 177.584 -0.581 0.000 1.091 77 A CA -0.405 51.414 52.037 -0.364 0.000 0.704 77 A CB 1.526 20.277 19.000 -0.416 0.000 1.300 77 A HN 0.645 nan 8.150 nan 0.000 0.406 78 Y N 0.320 120.425 120.300 -0.325 0.000 2.482 78 Y HA 0.621 5.171 4.550 0.000 0.000 0.334 78 Y C -0.700 175.350 175.900 0.250 0.000 1.091 78 Y CA -0.415 57.625 58.100 -0.100 0.000 1.027 78 Y CB 2.056 40.510 38.460 -0.011 0.000 1.306 78 Y HN 0.707 nan 8.280 nan 0.000 0.446 79 S N 5.432 120.997 115.700 -0.224 0.000 2.568 79 S HA 0.813 5.284 4.470 0.001 0.000 0.302 79 S C -1.412 172.988 174.600 -0.334 0.000 1.082 79 S CA -0.789 57.356 58.200 -0.092 0.000 1.009 79 S CB 1.506 64.742 63.200 0.059 0.000 1.069 79 S HN 0.581 nan 8.310 nan 0.000 0.500 80 L N 1.645 122.806 121.223 -0.102 0.000 2.431 80 L HA 0.515 4.856 4.340 0.001 0.000 0.266 80 L C -0.659 176.042 176.870 -0.282 0.000 0.978 80 L CA -0.575 54.097 54.840 -0.280 0.000 0.822 80 L CB 2.451 44.291 42.059 -0.365 0.000 1.310 80 L HN 0.529 nan 8.230 nan 0.000 0.409 81 T N 2.416 116.758 114.554 -0.354 0.000 2.756 81 T HA 0.506 4.856 4.350 0.001 0.000 0.290 81 T C -0.505 173.990 174.700 -0.343 0.000 0.985 81 T CA -0.226 61.743 62.100 -0.219 0.000 0.955 81 T CB 0.241 69.024 68.868 -0.143 0.000 0.930 81 T HN 0.075 nan 8.240 nan 0.000 0.451 82 F N 2.543 122.410 119.950 -0.138 0.000 2.420 82 F HA 0.316 4.844 4.527 0.001 0.000 0.352 82 F C 1.869 177.606 175.800 -0.105 0.000 1.108 82 F CA -0.689 57.208 58.000 -0.173 0.000 1.162 82 F CB 1.259 40.159 39.000 -0.167 0.000 1.118 82 F HN 0.585 nan 8.300 nan 0.000 0.510 83 T N -1.508 113.055 114.554 0.015 0.000 3.044 83 T HA 0.246 4.596 4.350 0.001 0.000 0.260 83 T C -0.129 174.607 174.700 0.060 0.000 1.019 83 T CA -0.193 61.919 62.100 0.019 0.000 0.921 83 T CB -0.466 68.383 68.868 -0.032 0.000 1.053 83 T HN 0.697 nan 8.240 nan 0.000 0.533 84 E N 0.160 120.431 120.200 0.119 0.000 2.407 84 E HA 0.656 5.006 4.350 0.001 0.000 0.279 84 E C -1.051 175.688 176.600 0.232 0.000 1.012 84 E CA -1.470 55.017 56.400 0.146 0.000 0.800 84 E CB 1.117 30.892 29.700 0.125 0.000 1.276 84 E HN 0.101 nan 8.360 nan 0.000 0.452 85 A N 1.054 123.973 122.820 0.164 0.000 2.483 85 A HA 0.653 4.973 4.320 0.001 0.000 0.238 85 A C 0.677 178.347 177.584 0.144 0.000 1.070 85 A CA 0.940 53.063 52.037 0.145 0.000 0.770 85 A CB -0.062 18.981 19.000 0.073 0.000 1.008 85 A HN 1.205 nan 8.150 nan 0.000 0.497 86 G N -0.590 108.234 108.800 0.040 0.000 2.356 86 G HA2 0.459 4.420 3.960 0.001 0.000 0.300 86 G HA3 0.459 4.420 3.960 0.001 0.000 0.300 86 G C -0.892 173.737 174.900 -0.451 0.000 1.331 86 G CA -0.169 44.775 45.100 -0.260 0.000 0.905 86 G HN 0.985 nan 8.290 nan 0.000 0.587 87 T N 0.948 115.138 114.554 -0.608 0.000 2.815 87 T HA 0.585 4.936 4.350 0.001 0.000 0.289 87 T C -1.448 172.973 174.700 -0.465 0.000 1.000 87 T CA -0.048 61.817 62.100 -0.391 0.000 0.958 87 T CB 0.710 69.457 68.868 -0.200 0.000 0.944 87 T HN 0.397 nan 8.240 nan 0.000 0.442 88 Y N 2.079 122.460 120.300 0.136 0.000 2.464 88 Y HA 0.324 4.874 4.550 0.000 0.000 0.326 88 Y C 0.593 176.730 175.900 0.396 0.000 0.969 88 Y CA -1.208 57.092 58.100 0.333 0.000 1.270 88 Y CB 0.644 39.393 38.460 0.482 0.000 1.103 88 Y HN 0.530 nan 8.280 nan 0.000 0.491 89 D N 3.077 123.678 120.400 0.336 0.000 2.304 89 D HA 0.240 4.880 4.640 0.001 0.000 0.247 89 D C -0.554 175.770 176.300 0.040 0.000 1.089 89 D CA 0.271 54.342 54.000 0.118 0.000 0.910 89 D CB 1.536 42.353 40.800 0.029 0.000 1.199 89 D HN 0.566 nan 8.370 nan 0.000 0.426 90 Y N -1.665 118.451 120.300 -0.308 0.000 2.689 90 Y HA 0.530 5.080 4.550 0.000 0.000 0.333 90 Y C -0.529 175.201 175.900 -0.284 0.000 1.190 90 Y CA -1.065 56.653 58.100 -0.637 0.000 1.063 90 Y CB 1.457 39.009 38.460 -1.514 0.000 1.294 90 Y HN 0.480 nan 8.280 nan 0.000 0.466 91 H N -0.690 118.271 119.070 -0.183 0.000 2.933 91 H HA 0.540 5.096 4.556 0.000 0.000 0.310 91 H C -1.579 173.801 175.328 0.087 0.000 1.351 91 H CA -1.211 54.806 56.048 -0.052 0.000 1.137 91 H CB 1.505 31.177 29.762 -0.150 0.000 1.853 91 H HN 1.087 nan 8.280 nan 0.000 0.539 92 C N 2.168 121.569 119.300 0.168 0.000 2.307 92 C HA 0.285 4.745 4.460 0.001 0.000 0.340 92 C C 1.865 176.910 174.990 0.092 0.000 1.275 92 C CA 0.454 59.528 59.018 0.094 0.000 1.811 92 C CB -0.205 27.599 27.740 0.107 0.000 2.372 92 C HN 0.875 nan 8.230 nan 0.000 0.531 93 T N 5.800 120.379 114.554 0.041 0.000 2.597 93 T HA -0.110 4.240 4.350 0.001 0.000 0.267 93 T C -0.725 174.001 174.700 0.043 0.000 1.053 93 T CA 2.487 64.674 62.100 0.146 0.000 1.165 93 T CB -0.866 68.075 68.868 0.120 0.000 0.863 93 T HN 0.816 nan 8.240 nan 0.000 0.427 94 P HA 0.053 nan 4.420 nan 0.000 0.245 94 P C -0.357 176.702 177.300 -0.402 0.000 1.206 94 P CA 0.917 63.844 63.100 -0.288 0.000 0.781 94 P CB -0.123 31.316 31.700 -0.434 0.000 0.994 95 H N 0.757 119.753 119.070 -0.123 0.000 2.336 95 H HA 0.220 4.776 4.556 0.001 0.000 0.230 95 H C -1.677 173.247 175.328 -0.673 0.000 1.426 95 H CA -1.781 53.931 56.048 -0.561 0.000 1.359 95 H CB 0.852 30.250 29.762 -0.607 0.000 1.555 95 H HN 0.083 nan 8.280 nan 0.000 0.512 96 P HA -0.185 nan 4.420 nan 0.000 0.228 96 P C 1.036 178.213 177.300 -0.205 0.000 1.151 96 P CA 0.758 63.723 63.100 -0.226 0.000 0.770 96 P CB -0.176 31.363 31.700 -0.270 0.000 0.786 97 F N -1.913 118.051 119.950 0.024 0.000 2.604 97 F HA 0.211 4.738 4.527 0.001 0.000 0.298 97 F C 1.127 176.931 175.800 0.005 0.000 1.131 97 F CA -0.323 57.677 58.000 0.000 0.000 1.457 97 F CB -1.465 37.535 39.000 0.000 0.000 1.095 97 F HN -0.278 nan 8.300 nan 0.000 0.574 98 M N 2.604 122.005 119.600 -0.333 0.000 2.094 98 M HA 0.355 4.835 4.480 0.001 0.000 0.348 98 M C -0.433 175.906 176.300 0.065 0.000 1.267 98 M CA 0.405 55.611 55.300 -0.157 0.000 1.125 98 M CB 0.783 33.138 32.600 -0.409 0.000 1.527 98 M HN 0.051 nan 8.290 nan 0.000 0.447 99 R N 1.494 122.059 120.500 0.109 0.000 2.750 99 R HA 0.868 5.209 4.340 0.001 0.000 0.281 99 R C -0.298 175.935 176.300 -0.112 0.000 0.972 99 R CA -0.835 55.260 56.100 -0.008 0.000 0.912 99 R CB 2.514 32.778 30.300 -0.061 0.000 1.187 99 R HN 0.824 nan 8.270 nan 0.000 0.464 100 G N 0.834 109.202 108.800 -0.720 0.000 2.708 100 G HA2 0.576 4.536 3.960 0.001 0.000 0.289 100 G HA3 0.576 4.536 3.960 0.001 0.000 0.289 100 G C -1.675 172.714 174.900 -0.853 0.000 1.416 100 G CA -0.754 43.852 45.100 -0.823 0.000 0.829 100 G HN 0.509 nan 8.290 nan 0.000 0.480 101 K N -1.193 119.049 120.400 -0.263 0.000 2.527 101 K HA 0.695 5.015 4.320 0.001 0.000 0.260 101 K C -1.787 174.939 176.600 0.210 0.000 0.937 101 K CA -0.872 55.438 56.287 0.039 0.000 0.826 101 K CB 2.464 34.952 32.500 -0.020 0.000 1.359 101 K HN 0.328 nan 8.250 nan 0.000 0.434 102 V N 2.144 122.220 119.914 0.270 0.000 2.384 102 V HA 0.262 4.383 4.120 0.001 0.000 0.287 102 V C -0.566 175.488 176.094 -0.067 0.000 1.020 102 V CA -0.864 61.455 62.300 0.032 0.000 0.850 102 V CB 1.497 33.200 31.823 -0.201 0.000 0.987 102 V HN 0.577 nan 8.190 nan 0.000 0.436 103 V N 6.233 126.018 119.914 -0.214 0.000 2.333 103 V HA 0.346 4.466 4.120 0.001 0.000 0.274 103 V C -0.006 175.981 176.094 -0.179 0.000 1.028 103 V CA -0.449 61.699 62.300 -0.254 0.000 0.851 103 V CB 1.561 33.063 31.823 -0.534 0.000 1.000 103 V HN 0.623 nan 8.190 nan 0.000 0.456 104 V N 5.519 125.395 119.914 -0.063 0.000 2.370 104 V HA 0.468 4.588 4.120 0.001 0.000 0.279 104 V C 0.149 176.263 176.094 0.033 0.000 1.029 104 V CA -0.458 61.844 62.300 0.002 0.000 0.870 104 V CB 1.330 33.225 31.823 0.120 0.000 0.984 104 V HN 0.915 nan 8.190 nan 0.000 0.451 105 E N 0.000 120.221 120.200 0.035 0.000 2.725 105 E HA 0.000 4.350 4.350 0.001 0.000 0.291 105 E CA 0.000 56.425 56.400 0.042 0.000 0.976 105 E CB 0.000 29.732 29.700 0.053 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440